Bis(15-crown-5-κ5O)barium tetra­kis­(iso­thio­cynato-κN)zinc(II)

Ramesh, V.; Rajarajan, K.; Gunasekaran, B.

doi:10.1107/S2414314619008885

Bis(15-crown-5-κ⁵O)barium tetrakis(isothiocynato-κN)zinc(II)

V. Ramesh, K. Rajarajan and B. Gunasekaran

In the title compound, [Ba(C₁₀H₂₀O₅)₂][Zn(NCS)₄], the 15-crown-5 molecules are disordered over two positions with site occupancies of 0.706 (4) and 0.294 (4). The Ba²⁺ ions are sandwiched between the 15-crown-5 rings and Zn²⁺ ions are surrounded by four N atoms from the thiocyanate ligands in a distorted tetrahedral geometry. The crystal studied was refined as an inversion twin.

Keywords: crystal structure; 15-crown-5 ether; zinc cyanide; antimicrobial activity; intermolecular interaction.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314619008885/zl4030sup1.cif Contains datablocks ramesh, I
	Structure factor file (CIF format) https://doi.org/10.1107/S2414314619008885/zl4030Isup2.hkl Contains datablock I

CCDC reference: 1007105

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (N-C) = 0.021 Å
Disorder in main residue
R factor = 0.041
wR factor = 0.106
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Low    'MainMol' Ueq as Compared to Neighbors of        Ba1 Check

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.470
           From the CIF: _refine_ls_abs_structure_Flack_su    0.050
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       6.88 Note
PLAT213_ALERT_2_C Atom C18             has ADP max/min Ratio .....        3.1 oblate
PLAT234_ALERT_4_C Large Hirshfeld Difference O2       --C6       .       0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O3       --C9       .       0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O6       --C15      .       0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O6       --C24      .       0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C9       --C10      .       0.17 Ang.
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of         N1 Check
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of         N2 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of         C2 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of         C3 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of         C4 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Ba1      0.109 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
PLAT915_ALERT_3_C No Flack x Check Done: Low Friedel Pair Coverage         83 %

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         61 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         60 Report
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records         13 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          3 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        97% Note
PLAT432_ALERT_2_G Short Inter X...Y Contact  S2       ..C23'             3.24 Ang.
                                               -x,-y,-1/2+z  =      2_554 Check
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         10 Note
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C10'     -H10D            1.555   1.555 ........     #   84 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C11'     -H11D            1.555   1.555 ........     #   87 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C13'     -H13D            1.555   1.555 ........     #   92 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C24      -H24A            1.555   1.555 ........     #  128 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C17'     -H17C            1.555   1.555 ........     #  146 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C18'     -H18D            1.555   1.555 ........     #  149 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C20'     -H20D            1.555   1.555 ........     #  154 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C21'     -H21C            1.555   1.555 ........     #  156 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C23'     -H23C            1.555   1.555 ........     #  161 Check
PLAT721_ALERT_1_G Bond    Calc     0.96000, Rep     0.97000 Dev...       0.01 Ang.
              C24'     -H24C            1.555   1.555 ........     #  163 Check
PLAT722_ALERT_1_G Angle   Calc      114.00, Rep      112.80 Dev...       1.20 Degree
              C24'    -C23'    -H23C       1.555  1.555  1.555     #  335 Check
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2 Note
              C4 N4 S4 Zn
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       1611 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          6 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
  17 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  27 ALERT level G = General information/check it is not something unexpected

  14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
  12 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Bis(15-crown-5-κ⁵O)barium tetrakis(isothiocynato-κN)zinc(II) top

Crystal data top

[Ba(C₁₀H₂₀O₅)₂][Zn(NCS)₄]	D_x = 1.576 Mg m⁻³
M_r = 875.55	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pna2₁	Cell parameters from 1622 reflections
a = 15.8990 (9) Å	θ = 2.2–27.9°
b = 18.3708 (9) Å	µ = 1.99 mm⁻¹
c = 12.6303 (6) Å	T = 293 K
V = 3689.0 (3) Å³	Block, colourless
Z = 4	0.30 × 0.25 × 0.20 mm
F(000) = 1768

Data collection top

Bruker APEXII CCD diffractometer	5766 reflections with I > 2σ(I)
ω and φ scans	R_int = 0.028
Absorption correction: multi-scan (SADABS; Bruker, 2008)	θ_max = 27.9°, θ_min = 2.2°
T_min = 0.558, T_max = 0.679	h = −20→20
21807 measured reflections	k = −24→15
8085 independent reflections	l = −16→15

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.041	H-atom parameters constrained
wR(F²) = 0.106	w = 1/[σ²(F_o²) + (0.0463P)² + 3.4899P] where P = (F_o² + 2F_c²)/3
S = 1.01	(Δ/σ)_max = 0.007
8085 reflections	Δρ_max = 0.79 e Å⁻³
669 parameters	Δρ_min = −0.51 e Å⁻³
1611 restraints	Absolute structure: Refined as an inversion twin
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.47 (5)

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.

Refinement. Refined as a two-component inversion twin.

H atoms were positioned geometrically and refined using a riding model with C-H = 0.97Å and U_iso(H) = 1.2U_eq(C) for CH₂.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	−0.2080 (6)	0.0312 (5)	−0.044 (4)	0.082 (3)
C2	−0.3149 (5)	−0.2052 (4)	−0.047 (2)	0.064 (2)
C3	−0.0550 (12)	−0.1723 (11)	0.150 (2)	0.069 (5)
C4	−0.0452 (13)	−0.1695 (11)	−0.253 (2)	0.087 (7)
N1	−0.1742 (6)	−0.0216 (4)	−0.038 (3)	0.099 (5)
N2	−0.2536 (5)	−0.1769 (5)	−0.047 (3)	0.101 (3)
N3	−0.0818 (11)	−0.1526 (12)	0.0835 (17)	0.088 (6)
N4	−0.0891 (12)	−0.1506 (11)	−0.1706 (16)	0.091 (5)
S1	−0.40282 (16)	−0.24685 (17)	−0.0534 (11)	0.1158 (10)
S2	−0.0035 (4)	−0.1979 (4)	−0.3562 (7)	0.117 (2)
S3	−0.2589 (2)	0.10751 (16)	−0.0466 (10)	0.1284 (12)
S4	−0.0019 (4)	−0.1958 (4)	0.2556 (7)	0.124 (3)
Zn1	−0.14606 (6)	−0.12486 (5)	−0.0491 (4)	0.0804 (3)
Ba1	0.29259 (2)	0.02163 (2)	−0.0497 (3)	0.04580 (12)
O1	0.2281 (8)	0.1471 (6)	−0.1334 (9)	0.096 (3)	0.706 (4)
O2	0.3721 (9)	0.0865 (9)	−0.2225 (11)	0.129 (4)	0.706 (4)
O3	0.4672 (6)	0.0560 (7)	−0.0501 (12)	0.124 (3)	0.706 (4)
O4	0.3897 (8)	0.0546 (7)	0.1434 (10)	0.091 (3)	0.706 (4)
O5	0.2609 (8)	0.1445 (6)	0.0827 (9)	0.087 (3)	0.706 (4)
C5	0.2647 (19)	0.1848 (12)	−0.2147 (19)	0.112 (5)	0.706 (4)
H5A	0.297993	0.224538	−0.186454	0.134*	0.706 (4)
H5B	0.221433	0.205235	−0.259929	0.134*	0.706 (4)
C6	0.3215 (12)	0.1335 (13)	−0.2800 (16)	0.119 (5)	0.706 (4)
H6A	0.285932	0.104718	−0.326221	0.143*	0.706 (4)
H6B	0.357408	0.163151	−0.324713	0.143*	0.706 (4)
C7	0.4557 (10)	0.0993 (19)	−0.2328 (19)	0.128 (6)	0.706 (4)
H7A	0.463486	0.148137	−0.260320	0.154*	0.706 (4)
H7B	0.478477	0.065557	−0.284447	0.154*	0.706 (4)
C8	0.5048 (14)	0.0920 (14)	−0.1314 (13)	0.137 (5)	0.706 (4)
H8A	0.557255	0.067324	−0.147492	0.164*	0.706 (4)
H8B	0.519012	0.140510	−0.106939	0.164*	0.706 (4)
C9	0.5133 (12)	0.0486 (13)	0.0385 (12)	0.110 (5)	0.706 (4)
H9A	0.568242	0.070589	0.028730	0.132*	0.706 (4)
H9B	0.521061	−0.002555	0.054776	0.132*	0.706 (4)
C10	0.4674 (9)	0.0857 (12)	0.1271 (16)	0.097 (5)	0.706 (4)
H10A	0.500408	0.082211	0.191479	0.116*	0.706 (4)
H10B	0.460424	0.136860	0.110266	0.116*	0.706 (4)
C11	0.3441 (10)	0.0921 (9)	0.2191 (13)	0.091 (4)	0.706 (4)
H11A	0.381159	0.105081	0.277062	0.109*	0.706 (4)
H11B	0.300652	0.060394	0.247056	0.109*	0.706 (4)
C12	0.3035 (14)	0.1603 (9)	0.1766 (13)	0.088 (4)	0.706 (4)
H12A	0.264374	0.179606	0.228376	0.105*	0.706 (4)
H12B	0.346239	0.196895	0.163330	0.105*	0.706 (4)
C13	0.2237 (15)	0.2051 (10)	0.0409 (13)	0.098 (5)	0.706 (4)
H13A	0.265737	0.242789	0.031791	0.118*	0.706 (4)
H13B	0.181607	0.223042	0.089970	0.118*	0.706 (4)
C14	0.1822 (9)	0.1893 (7)	−0.0656 (11)	0.096 (4)	0.706 (4)
H14A	0.128790	0.165311	−0.052605	0.115*	0.706 (4)
H14B	0.170227	0.235284	−0.100136	0.115*	0.706 (4)
O1'	0.2852 (17)	0.1042 (16)	−0.2459 (19)	0.108 (5)	0.294 (4)
O2'	0.4359 (15)	0.048 (2)	−0.175 (2)	0.129 (5)	0.294 (4)
O3'	0.4532 (13)	0.0353 (16)	0.042 (2)	0.105 (5)	0.294 (4)
O4'	0.3183 (16)	0.1095 (13)	0.1288 (19)	0.091 (5)	0.294 (4)
O5'	0.2611 (14)	0.1729 (9)	−0.055 (2)	0.094 (4)	0.294 (4)
C5'	0.345 (2)	0.078 (2)	−0.317 (3)	0.120 (7)	0.294 (4)
H5'1	0.341929	0.106007	−0.382375	0.144*	0.294 (4)
H5'2	0.332772	0.027639	−0.333960	0.144*	0.294 (4)
C6'	0.433 (3)	0.084 (4)	−0.270 (4)	0.127 (6)	0.294 (4)
H6'1	0.473624	0.063676	−0.318559	0.152*	0.294 (4)
H6'2	0.446782	0.135067	−0.258931	0.152*	0.294 (4)
C7'	0.516 (2)	0.031 (4)	−0.144 (3)	0.129 (6)	0.294 (4)
H7'1	0.553344	0.071039	−0.159630	0.154*	0.294 (4)
H7'2	0.535568	−0.011560	−0.182984	0.154*	0.294 (4)
C8'	0.517 (2)	0.015 (2)	−0.026 (2)	0.119 (6)	0.294 (4)
H8'1	0.522976	−0.037641	−0.018326	0.143*	0.294 (4)
H8'2	0.568412	0.035981	0.002033	0.143*	0.294 (4)
C9'	0.470 (3)	0.101 (2)	0.090 (4)	0.104 (5)	0.294 (4)
H9'1	0.468443	0.140982	0.039086	0.125*	0.294 (4)
H9'2	0.524554	0.101062	0.124646	0.125*	0.294 (4)
C10'	0.3984 (17)	0.108 (2)	0.171 (3)	0.099 (5)	0.294 (4)
H10C	0.402030	0.066506	0.218588	0.119*	0.294 (4)
H10D	0.407008	0.151391	0.211957	0.119*	0.294 (4)
C11'	0.287 (3)	0.1798 (19)	0.122 (4)	0.096 (6)	0.294 (4)
H11C	0.333565	0.210583	0.144738	0.115*	0.294 (4)
H11D	0.245233	0.183067	0.176965	0.115*	0.294 (4)
C12'	0.249 (4)	0.220 (2)	0.027 (2)	0.099 (6)	0.294 (4)
H12C	0.189662	0.229092	0.038435	0.118*	0.294 (4)
H12D	0.277536	0.265725	0.014665	0.118*	0.294 (4)
C13'	0.230 (4)	0.198 (3)	−0.150 (2)	0.096 (6)	0.294 (4)
H13C	0.224218	0.250272	−0.145439	0.115*	0.294 (4)
H13D	0.175008	0.177254	−0.160880	0.115*	0.294 (4)
C14'	0.285 (5)	0.1798 (17)	−0.246 (5)	0.105 (6)	0.294 (4)
H14C	0.260919	0.198955	−0.310578	0.126*	0.294 (4)
H14D	0.341725	0.198944	−0.237613	0.126*	0.294 (4)
O6	0.1178 (5)	0.0147 (5)	−0.0427 (17)	0.101 (3)	0.706 (4)
O7	0.2053 (10)	−0.0369 (11)	−0.2151 (16)	0.110 (5)	0.706 (4)
O8	0.3521 (10)	−0.1071 (8)	−0.1523 (13)	0.112 (4)	0.706 (4)
O9	0.3616 (9)	−0.0934 (7)	0.0655 (13)	0.102 (4)	0.706 (4)
O10	0.2058 (9)	−0.0489 (10)	0.1197 (16)	0.106 (4)	0.706 (4)
C15	0.0744 (15)	−0.0076 (18)	−0.1349 (17)	0.113 (5)	0.706 (4)
H15A	0.026463	0.024294	−0.145259	0.136*	0.706 (4)
H15B	0.052925	−0.056429	−0.123661	0.136*	0.706 (4)
C16	0.1272 (11)	−0.0073 (11)	−0.2348 (19)	0.111 (5)	0.706 (4)
H16A	0.099027	−0.035209	−0.289449	0.133*	0.706 (4)
H16B	0.133572	0.042291	−0.259979	0.133*	0.706 (4)
C17	0.2204 (13)	−0.1008 (13)	−0.264 (2)	0.121 (5)	0.706 (4)
H17A	0.217919	−0.093518	−0.340257	0.145*	0.706 (4)
H17B	0.176820	−0.135368	−0.245224	0.145*	0.706 (4)
C18	0.3054 (14)	−0.1324 (12)	−0.2354 (17)	0.111 (5)	0.706 (4)
H18A	0.296871	−0.184020	−0.223281	0.134*	0.706 (4)
H18B	0.340495	−0.128307	−0.297995	0.134*	0.706 (4)
C19	0.3847 (18)	−0.1645 (10)	−0.0933 (16)	0.114 (5)	0.706 (4)
H19A	0.433213	−0.184605	−0.129651	0.137*	0.706 (4)
H19B	0.342714	−0.202631	−0.087598	0.137*	0.706 (4)
C20	0.4100 (12)	−0.1406 (11)	0.0148 (14)	0.114 (5)	0.706 (4)
H20A	0.414748	−0.183750	0.058637	0.137*	0.706 (4)
H20B	0.465856	−0.119568	0.009594	0.137*	0.706 (4)
C21	0.3240 (11)	−0.1136 (14)	0.1556 (15)	0.113 (5)	0.706 (4)
H21A	0.337074	−0.078537	0.210625	0.136*	0.706 (4)
H21B	0.345844	−0.160520	0.177624	0.136*	0.706 (4)
C22	0.2298 (11)	−0.1187 (10)	0.143 (2)	0.106 (5)	0.706 (4)
H22A	0.215022	−0.151628	0.085718	0.127*	0.706 (4)
H22B	0.203438	−0.135525	0.207668	0.127*	0.706 (4)
C23	0.1238 (12)	−0.0334 (14)	0.144 (2)	0.133 (5)	0.706 (4)
H23A	0.121589	0.008468	0.191018	0.159*	0.706 (4)
H23B	0.098804	−0.074488	0.180941	0.159*	0.706 (4)
C24	0.0751 (18)	−0.018 (2)	0.0440 (19)	0.125 (5)	0.706 (4)
H24A	0.051250	−0.063211	0.019500	0.150*	0.706 (4)
H24B	0.028491	0.013875	0.062654	0.150*	0.706 (4)
O6'	0.1244 (14)	0.0199 (15)	−0.138 (2)	0.109 (5)	0.294 (4)
O7'	0.2470 (17)	−0.0667 (16)	−0.224 (2)	0.119 (6)	0.294 (4)
O8'	0.3612 (16)	−0.1139 (11)	−0.0725 (19)	0.114 (5)	0.294 (4)
O9'	0.2826 (15)	−0.0828 (13)	0.118 (2)	0.108 (5)	0.294 (4)
O10'	0.1431 (15)	−0.0005 (17)	0.076 (2)	0.124 (5)	0.294 (4)
C15'	0.104 (3)	−0.042 (2)	−0.197 (3)	0.106 (6)	0.294 (4)
H15C	0.049672	−0.036101	−0.230905	0.127*	0.294 (4)
H15D	0.101849	−0.084698	−0.151533	0.127*	0.294 (4)
C16'	0.174 (2)	−0.0488 (18)	−0.279 (2)	0.117 (6)	0.294 (4)
H16C	0.160910	−0.086338	−0.330078	0.140*	0.294 (4)
H16D	0.181830	−0.003061	−0.316198	0.140*	0.294 (4)
C17'	0.265 (3)	−0.1401 (17)	−0.234 (5)	0.111 (6)	0.294 (4)
H17C	0.274509	−0.153408	−0.306814	0.134*	0.294 (4)
H17D	0.219577	−0.169705	−0.205205	0.134*	0.294 (4)
C18'	0.345 (3)	−0.148 (2)	−0.168 (3)	0.108 (6)	0.294 (4)
H18C	0.350646	−0.199875	−0.154140	0.130*	0.294 (4)
H18D	0.390715	−0.135004	−0.214482	0.130*	0.294 (4)
C19'	0.372 (4)	−0.163 (2)	0.009 (2)	0.111 (6)	0.294 (4)
H19C	0.431275	−0.165348	0.025578	0.133*	0.294 (4)
H19D	0.355533	−0.210851	−0.017237	0.133*	0.294 (4)
C20'	0.324 (3)	−0.148 (2)	0.111 (4)	0.105 (6)	0.294 (4)
H20C	0.282350	−0.186836	0.119675	0.126*	0.294 (4)
H20D	0.362816	−0.151909	0.169262	0.126*	0.294 (4)
C21'	0.2027 (19)	−0.091 (3)	0.163 (4)	0.118 (6)	0.294 (4)
H21C	0.201569	−0.062424	0.227027	0.141*	0.294 (4)
H21D	0.197671	−0.141760	0.183974	0.141*	0.294 (4)
C22'	0.123 (3)	−0.0722 (17)	0.100 (5)	0.121 (6)	0.294 (4)
H22C	0.116527	−0.101875	0.037079	0.145*	0.294 (4)
H22D	0.072384	−0.075852	0.143282	0.145*	0.294 (4)
C23'	0.073 (2)	0.042 (2)	0.063 (3)	0.128 (6)	0.294 (4)
H23C	0.082273	0.092269	0.081008	0.154*	0.294 (4)
H23D	0.024533	0.022989	0.102010	0.154*	0.294 (4)
C24'	0.066 (2)	0.028 (2)	−0.056 (3)	0.121 (6)	0.294 (4)
H24C	0.031867	−0.014969	−0.060824	0.146*	0.294 (4)
H24D	0.030886	0.067897	−0.080071	0.146*	0.294 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.095 (6)	0.066 (5)	0.085 (9)	0.002 (4)	0.012 (13)	−0.001 (14)
C2	0.061 (4)	0.076 (5)	0.055 (5)	0.002 (4)	0.005 (15)	0.015 (13)
C3	0.050 (9)	0.057 (12)	0.098 (15)	0.007 (7)	0.016 (9)	−0.014 (10)
C4	0.072 (12)	0.063 (13)	0.124 (19)	−0.011 (9)	−0.015 (12)	−0.005 (11)
N1	0.113 (6)	0.066 (5)	0.118 (14)	0.015 (4)	0.007 (12)	−0.008 (9)
N2	0.077 (5)	0.109 (6)	0.116 (7)	−0.020 (4)	0.006 (19)	−0.015 (18)
N3	0.064 (9)	0.080 (12)	0.118 (14)	0.004 (7)	−0.029 (9)	−0.017 (10)
N4	0.097 (12)	0.077 (11)	0.100 (12)	−0.002 (9)	−0.001 (9)	−0.013 (9)
S1	0.0708 (14)	0.123 (2)	0.153 (3)	−0.0241 (14)	−0.014 (6)	0.009 (6)
S2	0.122 (5)	0.127 (6)	0.102 (5)	0.037 (5)	−0.004 (4)	−0.015 (4)
S3	0.164 (3)	0.0907 (19)	0.131 (3)	0.0455 (19)	0.007 (8)	0.014 (6)
S4	0.118 (5)	0.138 (7)	0.117 (6)	0.041 (6)	0.009 (5)	0.018 (5)
Zn1	0.0705 (5)	0.0603 (5)	0.1104 (8)	−0.0022 (4)	0.008 (2)	0.000 (2)
Ba1	0.0530 (2)	0.03330 (18)	0.0511 (2)	−0.00542 (14)	−0.0009 (7)	0.0001 (6)
O1	0.127 (8)	0.051 (6)	0.110 (8)	0.000 (5)	−0.045 (7)	0.025 (6)
O2	0.125 (9)	0.161 (10)	0.102 (8)	−0.042 (8)	0.003 (7)	0.080 (8)
O3	0.088 (6)	0.168 (8)	0.116 (7)	−0.039 (5)	−0.020 (9)	0.030 (9)
O4	0.100 (7)	0.092 (7)	0.080 (7)	−0.016 (6)	−0.026 (6)	−0.002 (6)
O5	0.111 (7)	0.057 (6)	0.092 (7)	−0.005 (5)	−0.007 (6)	−0.023 (5)
C5	0.132 (11)	0.092 (9)	0.111 (11)	−0.009 (9)	−0.035 (9)	0.040 (9)
C6	0.142 (10)	0.128 (10)	0.087 (9)	−0.017 (9)	−0.009 (9)	0.065 (9)
C7	0.114 (10)	0.160 (11)	0.111 (10)	−0.039 (10)	0.011 (10)	0.051 (10)
C8	0.101 (9)	0.173 (11)	0.137 (10)	−0.043 (9)	0.008 (9)	0.035 (10)
C9	0.073 (8)	0.141 (10)	0.116 (9)	−0.027 (8)	−0.047 (9)	0.029 (9)
C10	0.089 (8)	0.115 (9)	0.086 (9)	−0.036 (8)	−0.044 (8)	0.011 (8)
C11	0.128 (10)	0.078 (9)	0.067 (8)	−0.013 (8)	−0.011 (8)	−0.002 (7)
C12	0.115 (9)	0.076 (8)	0.072 (8)	0.000 (8)	−0.011 (8)	−0.018 (7)
C13	0.118 (10)	0.057 (8)	0.120 (9)	0.010 (7)	0.007 (8)	−0.008 (8)
C14	0.120 (8)	0.052 (6)	0.116 (10)	0.024 (6)	−0.031 (9)	0.025 (8)
O1'	0.123 (10)	0.098 (10)	0.103 (10)	−0.021 (9)	−0.023 (9)	0.046 (9)
O2'	0.108 (10)	0.160 (11)	0.118 (10)	−0.036 (10)	0.006 (10)	0.042 (10)
O3'	0.081 (9)	0.129 (10)	0.105 (9)	−0.028 (9)	−0.034 (9)	0.026 (9)
O4'	0.120 (10)	0.069 (9)	0.083 (9)	−0.002 (9)	−0.029 (9)	−0.014 (8)
O5'	0.115 (9)	0.061 (7)	0.104 (9)	0.017 (7)	−0.019 (10)	0.006 (9)
C5'	0.137 (13)	0.134 (13)	0.088 (12)	−0.027 (12)	−0.001 (12)	0.063 (12)
C6'	0.128 (12)	0.148 (12)	0.105 (11)	−0.026 (11)	0.010 (11)	0.051 (11)
C7'	0.099 (11)	0.163 (12)	0.124 (11)	−0.041 (11)	−0.001 (11)	0.030 (12)
C8'	0.086 (10)	0.153 (12)	0.117 (11)	−0.032 (10)	−0.026 (11)	0.026 (11)
C9'	0.089 (9)	0.126 (10)	0.096 (10)	−0.029 (9)	−0.036 (10)	0.010 (10)
C10'	0.114 (10)	0.096 (10)	0.087 (10)	−0.017 (9)	−0.027 (9)	−0.005 (9)
C11'	0.124 (11)	0.066 (10)	0.097 (11)	−0.005 (10)	−0.008 (10)	−0.021 (10)
C12'	0.123 (11)	0.058 (10)	0.115 (11)	0.004 (10)	−0.013 (10)	−0.005 (10)
C13'	0.119 (11)	0.060 (10)	0.110 (11)	0.012 (10)	−0.030 (11)	0.028 (11)
C14'	0.129 (12)	0.082 (10)	0.103 (11)	−0.007 (10)	−0.028 (11)	0.050 (10)
O6	0.053 (4)	0.100 (5)	0.149 (8)	−0.004 (4)	−0.024 (9)	0.007 (9)
O7	0.109 (9)	0.108 (9)	0.113 (8)	0.001 (7)	−0.065 (7)	−0.023 (7)
O8	0.140 (9)	0.073 (7)	0.123 (8)	0.028 (7)	−0.049 (8)	−0.064 (7)
O9	0.100 (7)	0.062 (7)	0.143 (9)	−0.012 (6)	−0.034 (7)	0.021 (7)
O10	0.094 (8)	0.094 (8)	0.131 (9)	−0.015 (7)	0.031 (8)	0.033 (8)
C15	0.074 (8)	0.118 (10)	0.146 (10)	−0.007 (8)	−0.066 (9)	−0.005 (9)
C16	0.107 (9)	0.105 (10)	0.121 (10)	−0.010 (8)	−0.078 (8)	−0.006 (9)
C17	0.141 (11)	0.121 (11)	0.101 (9)	−0.007 (9)	−0.052 (9)	−0.060 (9)
C18	0.140 (11)	0.087 (9)	0.107 (9)	0.012 (9)	−0.029 (10)	−0.075 (8)
C19	0.130 (10)	0.059 (8)	0.154 (10)	0.032 (7)	−0.021 (9)	−0.025 (8)
C20	0.120 (10)	0.062 (9)	0.161 (10)	0.024 (8)	−0.044 (9)	0.004 (8)
C21	0.113 (9)	0.091 (10)	0.136 (11)	−0.011 (8)	−0.025 (9)	0.034 (9)
C22	0.109 (9)	0.081 (9)	0.128 (10)	−0.009 (8)	0.005 (9)	0.014 (9)
C23	0.117 (9)	0.128 (10)	0.154 (11)	−0.018 (9)	0.031 (10)	0.019 (10)
C24	0.089 (9)	0.126 (10)	0.161 (10)	−0.018 (9)	0.027 (10)	0.010 (10)
O6'	0.087 (9)	0.104 (10)	0.137 (10)	0.000 (9)	−0.044 (10)	−0.004 (10)
O7'	0.136 (12)	0.104 (11)	0.117 (11)	−0.003 (10)	−0.044 (11)	−0.051 (10)
O8'	0.133 (9)	0.057 (8)	0.150 (10)	0.022 (8)	−0.026 (10)	−0.018 (10)
O9'	0.109 (10)	0.079 (10)	0.137 (10)	−0.007 (9)	−0.008 (10)	0.020 (9)
O10'	0.102 (9)	0.119 (10)	0.150 (11)	−0.022 (9)	0.011 (10)	0.020 (10)
C15'	0.089 (11)	0.107 (12)	0.122 (11)	−0.010 (10)	−0.067 (10)	−0.017 (11)
C16'	0.119 (12)	0.116 (12)	0.115 (11)	−0.002 (10)	−0.057 (10)	−0.034 (11)
C17'	0.140 (12)	0.082 (11)	0.112 (11)	0.007 (11)	−0.031 (11)	−0.064 (10)
C18'	0.136 (11)	0.064 (10)	0.126 (11)	0.026 (10)	−0.033 (11)	−0.053 (11)
C19'	0.118 (11)	0.059 (10)	0.156 (11)	0.015 (10)	−0.038 (11)	0.002 (11)
C20'	0.109 (10)	0.065 (10)	0.141 (11)	0.001 (9)	−0.024 (10)	0.016 (10)
C21'	0.115 (10)	0.100 (11)	0.138 (11)	−0.012 (10)	0.008 (10)	0.018 (10)
C22'	0.108 (10)	0.110 (11)	0.144 (11)	−0.021 (10)	0.024 (10)	0.014 (10)
C23'	0.099 (10)	0.126 (11)	0.159 (12)	−0.015 (10)	0.014 (11)	0.013 (12)
C24'	0.086 (10)	0.121 (10)	0.157 (11)	−0.003 (10)	−0.019 (12)	0.005 (12)

Geometric parameters (Å, º) top

C1—N1	1.112 (12)	C10'—H10C	0.97
C1—S3	1.619 (10)	C10'—H10D	0.97
C2—N2	1.105 (10)	C11'—C12'	1.529 (14)
C2—S1	1.595 (9)	C11'—H11C	0.97
C3—N3	1.00 (3)	C11'—H11D	0.97
C3—S4	1.64 (3)	C12'—H12C	0.97
C4—N4	1.30 (3)	C12'—H12D	0.97
C4—S2	1.55 (3)	C13'—C14'	1.530 (14)
N1—Zn1	1.955 (9)	C13'—H13C	0.97
N2—Zn1	1.959 (8)	C13'—H13D	0.97
N3—Zn1	2.03 (2)	C14'—H14C	0.97
N4—Zn1	1.84 (2)	C14'—H14D	0.97
Ba1—O7	2.729 (14)	O6—C15	1.415 (12)
Ba1—O8'	2.734 (18)	O6—C24	1.419 (12)
Ba1—O1	2.736 (10)	O7—C17	1.350 (12)
Ba1—O6	2.783 (8)	O7—C16	1.379 (11)
Ba1—O2	2.790 (11)	O8—C18	1.367 (11)
Ba1—O9	2.791 (14)	O8—C19	1.391 (12)
Ba1—O4'	2.80 (2)	O9—C20	1.324 (11)
Ba1—O3'	2.82 (2)	O9—C21	1.338 (12)
Ba1—O2'	2.82 (2)	O10—C23	1.369 (12)
Ba1—O5'	2.825 (15)	O10—C22	1.370 (12)
Ba1—O7'	2.83 (2)	C15—C16	1.515 (13)
Ba1—O3	2.847 (8)	C15—H15A	0.97
O1—C14	1.366 (11)	C15—H15B	0.97
O1—C5	1.368 (12)	C16—H16A	0.97
O2—C7	1.356 (12)	C16—H16B	0.97
O2—C6	1.386 (12)	C17—C18	1.515 (12)
O3—C9	1.344 (11)	C17—H17A	0.97
O3—C8	1.360 (11)	C17—H17B	0.97
O4—C10	1.377 (12)	C18—H18A	0.97
O4—C11	1.385 (12)	C18—H18B	0.97
O5—C13	1.367 (12)	C19—C20	1.490 (12)
O5—C12	1.396 (11)	C19—H19A	0.97
C5—C6	1.543 (13)	C19—H19B	0.97
C5—H5A	0.97	C20—H20A	0.97
C5—H5B	0.97	C20—H20B	0.97
C6—H6A	0.97	C21—C22	1.510 (13)
C6—H6B	0.97	C21—H21A	0.97
C7—C8	1.507 (13)	C21—H21B	0.97
C7—H7A	0.97	C22—H22A	0.97
C7—H7B	0.97	C22—H22B	0.97
C8—H8A	0.97	C23—C24	1.513 (13)
C8—H8B	0.97	C23—H23A	0.97
C9—C10	1.500 (13)	C23—H23B	0.97
C9—H9A	0.97	C24—H24A	0.97
C9—H9B	0.97	C24—H24B	0.97
C10—H10A	0.97	O6'—C15'	1.396 (14)
C10—H10B	0.97	O6'—C24'	1.396 (14)
C11—C12	1.508 (12)	O7'—C17'	1.382 (14)
C11—H11A	0.97	O7'—C16'	1.387 (13)
C11—H11B	0.97	O8'—C19'	1.377 (14)
C12—H12A	0.97	O8'—C18'	1.383 (13)
C12—H12B	0.97	O9'—C20'	1.374 (14)
C13—C14	1.526 (12)	O9'—C21'	1.398 (13)
C13—H13A	0.97	O10'—C23'	1.369 (14)
C13—H13B	0.97	O10'—C22'	1.390 (14)
C14—H14A	0.97	C15'—C16'	1.535 (14)
C14—H14B	0.97	C15'—H15C	0.97
O1'—C14'	1.389 (14)	C15'—H15D	0.97
O1'—C5'	1.393 (14)	C16'—H16C	0.97
O2'—C7'	1.368 (14)	C16'—H16D	0.97
O2'—C6'	1.370 (14)	C17'—C18'	1.525 (14)
O3'—C8'	1.381 (13)	C17'—H17C	0.97
O3'—C9'	1.382 (14)	C17'—H17D	0.97
O4'—C10'	1.378 (14)	C18'—H18C	0.97
O4'—C11'	1.384 (14)	C18'—H18D	0.97
O5'—C12'	1.364 (13)	C19'—C20'	1.524 (14)
O5'—C13'	1.369 (13)	C19'—H19C	0.97
C5'—C6'	1.526 (14)	C19'—H19D	0.97
C5'—H5'1	0.97	C20'—H20C	0.97
C5'—H5'2	0.97	C20'—H20D	0.97
C6'—H6'1	0.97	C21'—C22'	1.536 (14)
C6'—H6'2	0.97	C21'—H21C	0.97
C7'—C8'	1.527 (14)	C21'—H21D	0.97
C7'—H7'1	0.97	C22'—H22C	0.97
C7'—H7'2	0.97	C22'—H22D	0.97
C8'—H8'1	0.97	C23'—C24'	1.528 (14)
C8'—H8'2	0.97	C23'—H23C	0.97
C9'—C10'	1.533 (14)	C23'—H23D	0.97
C9'—H9'1	0.97	C24'—H24C	0.97
C9'—H9'2	0.97	C24'—H24D	0.97

N1—C1—S3	177 (4)	C12'—C11'—H11C	104.8
N2—C2—S1	178 (3)	O4'—C11'—H11D	104.8
N3—C3—S4	172 (2)	C12'—C11'—H11D	104.8
N4—C4—S2	172.1 (19)	H11C—C11'—H11D	105.8
C1—N1—Zn1	162.2 (19)	O5'—C12'—C11'	104 (3)
C2—N2—Zn1	178 (2)	O5'—C12'—H12C	111.0
C3—N3—Zn1	172 (2)	C11'—C12'—H12C	111.0
C4—N4—Zn1	176.7 (18)	O5'—C12'—H12D	111.0
N4—Zn1—N1	115.0 (11)	C11'—C12'—H12D	111.0
N4—Zn1—N2	108.5 (11)	H12C—C12'—H12D	109.0
N1—Zn1—N2	105.8 (4)	O5'—C13'—C14'	115 (4)
N4—Zn1—N3	112.1 (4)	O5'—C13'—H13C	108.6
N1—Zn1—N3	107.4 (10)	C14'—C13'—H13C	108.6
N2—Zn1—N3	107.7 (11)	O5'—C13'—H13D	108.6
O7—Ba1—O1	81.1 (5)	C14'—C13'—H13D	108.6
O7—Ba1—O6	59.9 (4)	H13C—C13'—H13D	107.6
O1—Ba1—O6	71.1 (4)	O1'—C14'—C13'	102 (3)
O7—Ba1—O2	78.4 (6)	O1'—C14'—H14C	111.3
O1—Ba1—O2	60.5 (3)	C13'—C14'—H14C	111.3
O6—Ba1—O2	119.8 (5)	O1'—C14'—H14D	111.3
O7—Ba1—O9	107.5 (5)	C13'—C14'—H14D	111.3
O1—Ba1—O9	170.8 (4)	H14C—C14'—H14D	109.2
O6—Ba1—O9	110.0 (4)	C15—O6—C24	106.3 (8)
O2—Ba1—O9	123.6 (4)	C15—O6—Ba1	118.3 (13)
O8'—Ba1—O4'	123.4 (7)	C24—O6—Ba1	121.4 (15)
O8'—Ba1—O3'	76.3 (8)	C17—O7—C16	114.9 (11)
O4'—Ba1—O3'	59.0 (5)	C17—O7—Ba1	127.2 (10)
O8'—Ba1—O2'	76.9 (10)	C16—O7—Ba1	116.1 (10)
O4'—Ba1—O2'	103.7 (10)	C18—O8—C19	110.8 (10)
O3'—Ba1—O2'	58.9 (5)	C18—O8—Ba1	116.7 (10)
O8'—Ba1—O5'	164.6 (8)	C19—O8—Ba1	120.5 (11)
O4'—Ba1—O5'	58.6 (5)	C20—O9—C21	119.3 (12)
O3'—Ba1—O5'	94.8 (8)	C20—O9—Ba1	118.2 (12)
O2'—Ba1—O5'	87.8 (10)	C21—O9—Ba1	118.5 (12)
O8'—Ba1—O7'	59.8 (5)	C23—O10—C22	114.2 (11)
O4'—Ba1—O7'	173.5 (8)	C23—O10—Ba1	122.4 (12)
O3'—Ba1—O7'	127.2 (7)	C22—O10—Ba1	116.7 (14)
O2'—Ba1—O7'	82.3 (11)	O6—C15—C16	114.4 (19)
O5'—Ba1—O7'	120.0 (8)	O6—C15—H15A	108.6
O7—Ba1—O3	125.6 (6)	C16—C15—H15A	108.6
O1—Ba1—O3	100.3 (4)	O6—C15—H15B	108.7
O6—Ba1—O3	169.7 (3)	C16—C15—H15B	108.7
O2—Ba1—O3	57.5 (3)	H15A—C15—H15B	107.6
O9—Ba1—O3	77.6 (4)	O7—C16—C15	110 (2)
C14—O1—C5	114.3 (10)	O7—C16—H16A	109.6
C14—O1—Ba1	115.8 (7)	C15—C16—H16A	109.6
C5—O1—Ba1	123.8 (12)	O7—C16—H16B	109.6
C7—O2—C6	114.2 (11)	C15—C16—H16B	109.6
C7—O2—Ba1	126.4 (11)	H16A—C16—H16B	108.1
C6—O2—Ba1	114.4 (11)	O7—C17—C18	112.4 (15)
C9—O3—C8	115.9 (10)	O7—C17—H17A	109.1
C9—O3—Ba1	120.5 (11)	C18—C17—H17A	109.1
C8—O3—Ba1	122.5 (11)	O7—C17—H17B	109.1
C10—O4—C11	111.5 (10)	C18—C17—H17B	109.1
C10—O4—Ba1	115.6 (10)	H17A—C17—H17B	107.9
C11—O4—Ba1	113.5 (10)	O8—C18—C17	122.6 (16)
C13—O5—C12	111.6 (10)	O8—C18—H18A	106.7
C13—O5—Ba1	119.6 (9)	C17—C18—H18A	106.7
C12—O5—Ba1	125.2 (9)	O8—C18—H18B	106.7
O1—C5—C6	110.0 (16)	C17—C18—H18B	106.7
O1—C5—H5A	109.7	H18A—C18—H18B	106.6
C6—C5—H5A	109.7	O8—C19—C20	111.6 (16)
O1—C5—H5B	109.7	O8—C19—H19A	109.3
C6—C5—H5B	109.7	C20—C19—H19A	109.3
H5A—C5—H5B	108.2	O8—C19—H19B	109.3
O2—C6—C5	116 (2)	C20—C19—H19B	109.3
O2—C6—H6A	108.3	H19A—C19—H19B	108.0
C5—C6—H6A	108.3	O9—C20—C19	119 (2)
O2—C6—H6B	108.3	O9—C20—H20A	107.7
C5—C6—H6B	108.3	C19—C20—H20A	107.7
H6A—C6—H6B	107.4	O9—C20—H20B	107.7
O2—C7—C8	114 (2)	C19—C20—H20B	107.7
O2—C7—H7A	108.7	H20A—C20—H20B	107.1
C8—C7—H7A	108.7	O9—C21—C22	111.7 (19)
O2—C7—H7B	108.7	O9—C21—H21A	109.3
C8—C7—H7B	108.7	C22—C21—H21A	109.3
H7A—C7—H7B	107.6	O9—C21—H21B	109.3
O3—C8—C7	117.2 (18)	C22—C21—H21B	109.3
O3—C8—H8A	108.0	H21A—C21—H21B	107.9
C7—C8—H8A	108.0	O10—C22—C21	103.9 (17)
O3—C8—H8B	108.0	O10—C22—H22A	111.0
C7—C8—H8B	108.0	C21—C22—H22A	111.0
H8A—C8—H8B	107.2	O10—C22—H22B	111.0
O3—C9—C10	108.1 (17)	C21—C22—H22B	111.0
O3—C9—H9A	110.1	H22A—C22—H22B	109.0
C10—C9—H9A	110.1	O10—C23—C24	110 (2)
O3—C9—H9B	110.1	O10—C23—H23A	109.7
C10—C9—H9B	110.1	C24—C23—H23A	109.7
H9A—C9—H9B	108.4	O10—C23—H23B	109.7
O4—C10—C9	111.1 (16)	C24—C23—H23B	109.7
O4—C10—H10A	109.4	H23A—C23—H23B	108.2
C9—C10—H10A	109.4	O6—C24—C23	119 (2)
O4—C10—H10B	109.4	O6—C24—H24A	107.6
C9—C10—H10B	109.4	C23—C24—H24A	107.6
H10A—C10—H10B	108.0	O6—C24—H24B	107.6
O4—C11—C12	113.1 (15)	C23—C24—H24B	107.6
O4—C11—H11A	109.0	H24A—C24—H24B	107.0
C12—C11—H11A	109.0	C15'—O6'—C24'	109.4 (13)
O4—C11—H11B	109.0	C15'—O6'—Ba1	115 (2)
C12—C11—H11B	109.0	C24'—O6'—Ba1	109 (2)
H11A—C11—H11B	107.8	C17'—O7'—C16'	111.0 (13)
O5—C12—C11	109.7 (14)	C17'—O7'—Ba1	125 (2)
O5—C12—H12A	109.7	C16'—O7'—Ba1	117.8 (12)
C11—C12—H12A	109.7	C19'—O8'—C18'	111.8 (14)
O5—C12—H12B	109.7	C19'—O8'—Ba1	125 (2)
C11—C12—H12B	109.7	C18'—O8'—Ba1	115.5 (19)
H12A—C12—H12B	108.2	C20'—O9'—C21'	111.2 (14)
O5—C13—C14	111.9 (13)	C20'—O9'—Ba1	121 (2)
O5—C13—H13A	109.2	C21'—O9'—Ba1	115.0 (14)
C14—C13—H13A	109.2	C23'—O10'—C22'	111.7 (14)
O5—C13—H13B	109.2	C23'—O10'—Ba1	122 (2)
C14—C13—H13B	109.2	C22'—O10'—Ba1	116 (3)
H13A—C13—H13B	107.9	O6'—C15'—C16'	105 (2)
O1—C14—C13	115.4 (14)	O6'—C15'—H15C	110.8
O1—C14—H14A	108.4	C16'—C15'—H15C	110.8
C13—C14—H14A	108.4	O6'—C15'—H15D	110.8
O1—C14—H14B	108.4	C16'—C15'—H15D	110.8
C13—C14—H14B	108.4	H15C—C15'—H15D	108.9
H14A—C14—H14B	107.5	O7'—C16'—C15'	107 (3)
C14'—O1'—C5'	110.1 (14)	O7'—C16'—H16C	110.4
C14'—O1'—Ba1	121 (3)	C15'—C16'—H16C	110.4
C5'—O1'—Ba1	110 (2)	O7'—C16'—H16D	110.4
C7'—O2'—C6'	113.4 (14)	C15'—C16'—H16D	110.4
C7'—O2'—Ba1	123.4 (19)	H16C—C16'—H16D	108.6
C6'—O2'—Ba1	123 (2)	O7'—C17'—C18'	103 (3)
C8'—O3'—C9'	111.6 (14)	O7'—C17'—H17C	111.3
C8'—O3'—Ba1	113 (2)	C18'—C17'—H17C	111.3
C9'—O3'—Ba1	116 (2)	O7'—C17'—H17D	111.2
C10'—O4'—C11'	112.1 (14)	C18'—C17'—H17D	111.2
C10'—O4'—Ba1	115 (2)	H17C—C17'—H17D	109.2
C11'—O4'—Ba1	116 (2)	O8'—C18'—C17'	126 (4)
C12'—O5'—C13'	113.9 (14)	O8'—C18'—H18C	105.8
C12'—O5'—Ba1	129 (2)	C17'—C18'—H18C	105.8
C13'—O5'—Ba1	114 (2)	O8'—C18'—H18D	105.8
O1'—C5'—C6'	110 (4)	C17'—C18'—H18D	105.8
O1'—C5'—H5'1	109.6	H18C—C18'—H18D	106.2
C6'—C5'—H5'1	109.6	O8'—C19'—C20'	117 (4)
O1'—C5'—H5'2	109.6	O8'—C19'—H19C	108.1
C6'—C5'—H5'2	109.6	C20'—C19'—H19C	108.1
H5'1—C5'—H5'2	108.1	O8'—C19'—H19D	108.1
O2'—C6'—C5'	110 (4)	C20'—C19'—H19D	108.1
O2'—C6'—H6'1	109.7	H19C—C19'—H19D	107.3
C5'—C6'—H6'1	109.7	O9'—C20'—C19'	117 (4)
O2'—C6'—H6'2	109.7	O9'—C20'—H20C	108.0
C5'—C6'—H6'2	109.7	C19'—C20'—H20C	108.0
H6'1—C6'—H6'2	108.2	O9'—C20'—H20D	108.1
O2'—C7'—C8'	110 (3)	C19'—C20'—H20D	108.1
O2'—C7'—H7'1	109.7	H20C—C20'—H20D	107.3
C8'—C7'—H7'1	109.7	O9'—C21'—C22'	121 (3)
O2'—C7'—H7'2	109.7	O9'—C21'—H21C	107.0
C8'—C7'—H7'2	109.7	C22'—C21'—H21C	107.0
H7'1—C7'—H7'2	108.2	O9'—C21'—H21D	107.0
O3'—C8'—C7'	123 (4)	C22'—C21'—H21D	107.0
O3'—C8'—H8'1	106.5	H21C—C21'—H21D	106.7
C7'—C8'—H8'1	106.5	O10'—C22'—C21'	98 (2)
O3'—C8'—H8'2	106.5	O10'—C22'—H22C	112.2
C7'—C8'—H8'2	106.5	C21'—C22'—H22C	112.2
H8'1—C8'—H8'2	106.5	O10'—C22'—H22D	112.2
O3'—C9'—C10'	102 (3)	C21'—C22'—H22D	112.2
O3'—C9'—H9'1	111.4	H22C—C22'—H22D	109.8
C10'—C9'—H9'1	111.4	O10'—C23'—C24'	95 (3)
O3'—C9'—H9'2	111.4	O10'—C23'—H23C	112.8
C10'—C9'—H9'2	111.4	C24'—C23'—H23C	112.8
H9'1—C9'—H9'2	109.2	O10'—C23'—H23D	112.8
O4'—C10'—C9'	116 (3)	C24'—C23'—H23D	112.8
O4'—C10'—H10C	108.3	H23C—C23'—H23D	110.2
C9'—C10'—H10C	108.3	O6'—C24'—C23'	135 (4)
O4'—C10'—H10D	108.3	O6'—C24'—H24C	103.4
C9'—C10'—H10D	108.3	C23'—C24'—H24C	103.4
H10C—C10'—H10D	107.4	O6'—C24'—H24D	103.4
O4'—C11'—C12'	130 (4)	C23'—C24'—H24D	103.4
O4'—C11'—H11C	104.8	H24C—C24'—H24D	105.2

C14—O1—C5—C6	174.7 (18)	C24—O6—C15—C16	−155 (3)
Ba1—O1—C5—C6	23 (3)	Ba1—O6—C15—C16	−14 (3)
C7—O2—C6—C5	−114 (3)	C17—O7—C16—C15	113 (3)
Ba1—O2—C6—C5	42 (2)	Ba1—O7—C16—C15	−53 (2)
O1—C5—C6—O2	−44 (3)	O6—C15—C16—O7	44 (3)
C6—O2—C7—C8	140 (3)	C16—O7—C17—C18	−177 (2)
Ba1—O2—C7—C8	−14 (4)	Ba1—O7—C17—C18	−13 (4)
C9—O3—C8—C7	178 (2)	C19—O8—C18—C17	135 (3)
Ba1—O3—C8—C7	−13 (3)	Ba1—O8—C18—C17	−8 (3)
O2—C7—C8—O3	17 (4)	O7—C17—C18—O8	13 (4)
C8—O3—C9—C10	119 (2)	C18—O8—C19—C20	−161 (2)
Ba1—O3—C9—C10	−49 (2)	Ba1—O8—C19—C20	−19 (3)
C11—O4—C10—C9	−175.1 (14)	C21—O9—C20—C19	117 (2)
Ba1—O4—C10—C9	−43.5 (19)	Ba1—O9—C20—C19	−41 (2)
O3—C9—C10—O4	61 (2)	O8—C19—C20—O9	40 (3)
C10—O4—C11—C12	79 (2)	C20—O9—C21—C22	−112 (2)
Ba1—O4—C11—C12	−53.3 (17)	Ba1—O9—C21—C22	45 (2)
C13—O5—C12—C11	−179.5 (18)	C23—O10—C22—C21	−156 (2)
Ba1—O5—C12—C11	−21 (2)	Ba1—O10—C22—C21	52 (2)
O4—C11—C12—O5	49 (2)	O9—C21—C22—O10	−63 (3)
C12—O5—C13—C14	176.0 (19)	C22—O10—C23—C24	−115 (3)
Ba1—O5—C13—C14	16 (3)	Ba1—O10—C23—C24	36 (3)
C5—O1—C14—C13	−104 (2)	C15—O6—C24—C23	153 (3)
Ba1—O1—C14—C13	49.4 (17)	Ba1—O6—C24—C23	14 (4)
O5—C13—C14—O1	−43 (3)	O10—C23—C24—O6	−31 (4)
C14'—O1'—C5'—C6'	77 (6)	C24'—O6'—C15'—C16'	−176 (3)
Ba1—O1'—C5'—C6'	−59 (4)	Ba1—O6'—C15'—C16'	−53 (4)
C7'—O2'—C6'—C5'	161 (5)	C17'—O7'—C16'—C15'	102 (5)
Ba1—O2'—C6'—C5'	−24 (8)	Ba1—O7'—C16'—C15'	−52 (3)
O1'—C5'—C6'—O2'	56 (7)	O6'—C15'—C16'—O7'	68 (4)
C6'—O2'—C7'—C8'	161 (5)	C16'—O7'—C17'—C18'	−179 (4)
Ba1—O2'—C7'—C8'	−14 (7)	Ba1—O7'—C17'—C18'	−28 (6)
C9'—O3'—C8'—C7'	−94 (5)	C19'—O8'—C18'—C17'	118 (6)
Ba1—O3'—C8'—C7'	38 (5)	Ba1—O8'—C18'—C17'	−32 (6)
O2'—C7'—C8'—O3'	−17 (7)	O7'—C17'—C18'—O8'	40 (7)
C8'—O3'—C9'—C10'	−173 (3)	C18'—O8'—C19'—C20'	−132 (5)
Ba1—O3'—C9'—C10'	57 (4)	Ba1—O8'—C19'—C20'	15 (7)
C11'—O4'—C10'—C9'	−99 (5)	C21'—O9'—C20'—C19'	138 (5)
Ba1—O4'—C10'—C9'	37 (4)	Ba1—O9'—C20'—C19'	−2 (6)
O3'—C9'—C10'—O4'	−62 (5)	O8'—C19'—C20'—O9'	−8 (8)
C10'—O4'—C11'—C12'	128 (5)	C20'—O9'—C21'—C22'	−118 (5)
Ba1—O4'—C11'—C12'	−7 (7)	Ba1—O9'—C21'—C22'	24 (5)
C13'—O5'—C12'—C11'	180 (4)	C23'—O10'—C22'—C21'	−152 (3)
Ba1—O5'—C12'—C11'	20 (6)	Ba1—O10'—C22'—C21'	61 (4)
O4'—C11'—C12'—O5'	−7 (7)	O9'—C21'—C22'—O10'	−56 (5)
C12'—O5'—C13'—C14'	142 (4)	C22'—O10'—C23'—C24'	−91 (4)
Ba1—O5'—C13'—C14'	−56 (5)	Ba1—O10'—C23'—C24'	53 (3)
C5'—O1'—C14'—C13'	−169 (4)	C15'—O6'—C24'—C23'	130 (5)
Ba1—O1'—C14'—C13'	−38 (6)	Ba1—O6'—C24'—C23'	4 (5)
O5'—C13'—C14'—O1'	61 (6)	O10'—C23'—C24'—O6'	−36 (5)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C17—H17A···S3ⁱ	0.97	2.70	3.62 (3)	159

Symmetry code: (i) −x, −y, z−1/2.

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Bis(15-crown-5-κ5O)barium tetra­kis­(iso­thio­cynato-κN)zinc(II)

Supporting information

Key indicators

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Bis(15-crown-5-κ⁵O)barium tetrakis(isothiocynato-κN)zinc(II)