Diaqua­bis(3-hydroxy­benzoato-κO)bis­(1,10-phenanthroline-κ2N,N′)barium(II)

Liu, J.-W.; Ng, S.W.

doi:10.1107/S1600536807007477

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Diaquabis(3-hydroxybenzoato-κO)bis(1,10-phenanthroline-κ²N,N′)barium(II)

J.-W. Liu and S. W. Ng

The two independent molecules of the title compound, [Ba(C₇H₅O₃)₂(C₁₂H₈N₂)₂(H₂O)₂], are disposed about a pseudo-inversion centre. The Ba atom is eight-coordinate in a square-antiprismatic geometry in both molecules.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807007477/hb2293sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807007477/hb2293Isup2.hkl Contains datablock I

CCDC reference: 640347

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.011 Å
R factor = 0.040
wR factor = 0.117
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          m

Author Response: The two independent molecules are disposed about a false inversion.

 Co-editor: this seems to be a flase alarm, as PLATON shows no problems.


PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          m

Author Response: The two independent molecules are disposed about a false inversion.

 Co-editor: this seems to be a flase alarm, as PLATON shows no problems.


PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          m

Author Response: The two independent molecules are disposed about a false inversion.

 Co-editor: this seems to be a flase alarm, as PLATON shows no problems.



Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?
PLAT115_ALERT_5_B ADDSYM Detects Noncrystallographic Inversion ...         99 PerFi
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H1W2   ...          ?

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.656     0.865
            Tmin(prime) and Tmax expected:      0.755     0.861
            RR(prime) =      0.864
            Please check that your absorption correction is appropriate.
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.460
           From the CIF: _refine_ls_abs_structure_Flack_su    0.020
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.46
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom C36     has ADP max/min Ratio .............       3.70 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.88 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.91 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C35
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O7
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O10
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C70
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C74
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11
PLAT415_ALERT_2_C Short Inter D-H..H-X       H1W2   ..  H71     ..       2.11 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total              13724
           Count of symmetry unique reflns         8400
           Completeness (_total/calc)            163.38%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5324
           Fraction of Friedel pairs measured     0.634
           Are heavy atom types Z>Si present        yes

   3 ALERT level A = In general: serious problem
 104 ALERT level B = Potentially serious problem
  18 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
 117 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97.

Diaquabis(3-hydroxybenzoato-κO)bis(1,10-phenanthroline-κ²N,N')barium(II) top

Crystal data top

[Ba(C₇H₅O₃)₂(C₁₂H₈N₂)₂(H₂O)₂]	F(000) = 3248
M_r = 808.00	D_x = 1.603 Mg m⁻³
Orthorhombic, P2₁2₁2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 5115 reflections
a = 13.5596 (2) Å	θ = 2.6–27.3°
b = 20.7303 (3) Å	µ = 1.25 mm⁻¹
c = 23.8169 (4) Å	T = 295 K
V = 6694.8 (2) Å³	Block, colorless
Z = 8	0.22 × 0.17 × 0.12 mm

Data collection top

Bruker APEX-II diffractometer	13724 independent reflections
Radiation source: fine-focus sealed tube	9624 reflections with I > 2˘I)
Graphite monochromator	R_int = 0.030
φ and ω scans	θ_max = 27.5°, θ_min = 1.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→17
T_min = 0.656, T_max = 0.865	k = −23→26
37999 measured reflections	l = −27→30

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)] = 0.040	H-atom parameters constrained
wR(F²) = 0.117	w = 1/[σ²(F_o²) + (0.0592P)² + 1.4479P] where P = (F_o² + 2F_c²)/3
S = 1.03	(Δ/σ)_max = 0.001
13724 reflections	Δρ_max = 1.59 e Å⁻³
924 parameters	Δρ_min = −0.87 e Å⁻³
0 restraints	Absolute structure: Flack (1983), 4100 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.46 (2)

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

	x	y	z	U_iso*/U_eq
Ba1	0.47443 (3)	0.539519 (17)	0.252899 (14)	0.03916 (10)
Ba2	−0.02704 (3)	0.711034 (17)	0.250180 (14)	0.03830 (9)
O1	0.4577 (4)	0.5918 (3)	0.1526 (2)	0.0675 (17)
O2	0.5987 (4)	0.6238 (3)	0.1137 (2)	0.0492 (14)
O3	0.1901 (4)	0.6870 (3)	0.0312 (2)	0.0552 (15)
H3o	0.1689	0.6660	0.0578	0.066*
O4	0.5175 (4)	0.6004 (3)	0.3486 (2)	0.0640 (17)
O5	0.3812 (4)	0.6416 (3)	0.3877 (2)	0.0539 (14)
O6	0.7974 (4)	0.6777 (3)	0.4729 (2)	0.0546 (15)
H6o	0.8146	0.6500	0.4503	0.066*
O7	−0.0448 (4)	0.6601 (3)	0.1496 (2)	0.0674 (17)
O8	0.0947 (4)	0.6236 (3)	0.1129 (2)	0.0501 (14)
O9	−0.3112 (4)	0.5615 (3)	0.0284 (2)	0.0572 (15)
H9o	−0.3323	0.5861	0.0526	0.069*
O10	0.0153 (4)	0.6508 (3)	0.3460 (2)	0.0642 (17)
O11	−0.1202 (4)	0.6141 (3)	0.3874 (2)	0.0549 (14)
O12	0.2954 (4)	0.5736 (3)	0.4702 (2)	0.0570 (15)
H12o	0.3139	0.5981	0.4452	0.068*
O1w	0.3132 (4)	0.6078 (2)	0.2823 (2)	0.0671 (16)
H1w1	0.2764	0.6383	0.2900	0.101*
H1w2	0.2737	0.5739	0.2767	0.101*
O2w	0.6646 (4)	0.5842 (2)	0.2178 (2)	0.0553 (14)
H2w1	0.6558	0.5917	0.1828	0.083*
H2w2	0.6820	0.5434	0.2194	0.083*
O3w	−0.1876 (4)	0.6436 (2)	0.2818 (2)	0.0644 (15)
H3w1	−0.1932	0.6133	0.3064	0.097*
H3w2	−0.2431	0.6484	0.2666	0.097*
O4w	0.1654 (4)	0.6654 (2)	0.21659 (19)	0.0522 (13)
H4w1	0.1833	0.7054	0.2085	0.078*
H4w2	0.1430	0.6505	0.1860	0.078*
N1	0.6091 (5)	0.4440 (3)	0.3009 (2)	0.0396 (15)
N2	0.6211 (5)	0.4496 (3)	0.1865 (2)	0.0404 (16)
N3	0.3761 (4)	0.4474 (3)	0.3233 (2)	0.0369 (15)
N4	0.3885 (5)	0.4228 (3)	0.2113 (2)	0.0457 (17)
N5	0.1068 (4)	0.8072 (3)	0.2972 (2)	0.0374 (14)
N6	0.1201 (5)	0.7998 (4)	0.1825 (2)	0.0420 (17)
N7	−0.1281 (5)	0.8022 (3)	0.3202 (2)	0.0398 (16)
N8	−0.1135 (5)	0.8279 (3)	0.2076 (2)	0.0479 (18)
C1	0.5066 (6)	0.6229 (4)	0.1163 (3)	0.046 (3)
C2	0.4469 (5)	0.6609 (4)	0.0751 (2)	0.0342 (17)
C3	0.3459 (5)	0.6543 (4)	0.0731 (3)	0.0392 (17)
H3	0.3144	0.6251	0.0966	0.047*
C4	0.2901 (5)	0.6919 (4)	0.0352 (3)	0.0413 (19)
C5	0.3373 (7)	0.7341 (4)	0.0009 (3)	0.055 (2)
H5	0.3008	0.7592	−0.0239	0.066*
C6	0.4401 (7)	0.7404 (5)	0.0021 (3)	0.054 (2)
H6	0.4718	0.7691	−0.0218	0.065*
C7	0.4928 (6)	0.7037 (4)	0.0388 (3)	0.051 (3)
H7	0.5611	0.7074	0.0396	0.061*
C8	0.4730 (7)	0.6334 (4)	0.3845 (3)	0.0417 (18)
C9	0.5378 (5)	0.6692 (3)	0.4264 (2)	0.0322 (15)
C10	0.6383 (5)	0.6559 (4)	0.4291 (3)	0.0371 (17)
H10	0.6656	0.6246	0.4059	0.045*
C11	0.6979 (5)	0.6896 (4)	0.4667 (3)	0.0393 (19)
C12	0.6574 (7)	0.7362 (4)	0.5007 (3)	0.051 (2)
H12	0.6974	0.7596	0.5251	0.061*
C13	0.5574 (7)	0.7484 (4)	0.4986 (2)	0.048 (2)
H13	0.5300	0.7797	0.5218	0.058*
C14	0.4982 (5)	0.7143 (4)	0.4623 (3)	0.043 (3)
H14	0.4306	0.7219	0.4620	0.052*
C15	0.6200 (5)	0.3882 (3)	0.2725 (3)	0.0351 (16)
C16	0.6051 (6)	0.4400 (4)	0.3573 (3)	0.048 (2)
H16	0.5996	0.4782	0.3775	0.057*
C17	0.6085 (6)	0.3833 (4)	0.3868 (3)	0.056 (2)
H17	0.6047	0.3833	0.4258	0.068*
C18	0.6176 (7)	0.3266 (4)	0.3576 (3)	0.053 (2)
H18	0.6202	0.2875	0.3767	0.064*
C19	0.6228 (5)	0.3282 (3)	0.2989 (3)	0.0409 (18)
C20	0.6348 (7)	0.2711 (4)	0.2663 (3)	0.054 (2)
H20	0.6398	0.2314	0.2842	0.065*
C21	0.6392 (6)	0.2738 (4)	0.2102 (4)	0.062 (3)
H21	0.6434	0.2358	0.1896	0.074*
C22	0.6373 (6)	0.3337 (4)	0.1816 (3)	0.0429 (19)
C23	0.6440 (6)	0.3400 (5)	0.1222 (3)	0.062 (3)
H23	0.6524	0.3032	0.1004	0.074*
C24	0.6385 (6)	0.3964 (4)	0.0974 (3)	0.058 (2)
H24	0.6423	0.3997	0.0585	0.070*
C25	0.6268 (6)	0.4524 (5)	0.1312 (3)	0.052 (2)
H25	0.6229	0.4925	0.1137	0.062*
C26	0.6277 (6)	0.3922 (4)	0.2115 (3)	0.0376 (18)
C27	0.3694 (5)	0.3864 (4)	0.3057 (3)	0.0395 (17)
C28	0.3656 (6)	0.4597 (5)	0.3779 (3)	0.053 (2)
H28	0.3672	0.5024	0.3898	0.063*
C29	0.3523 (7)	0.4110 (5)	0.4183 (3)	0.069 (3)
H29	0.3448	0.4211	0.4561	0.083*
C30	0.3507 (7)	0.3519 (5)	0.4014 (3)	0.067 (3)
H30	0.3455	0.3195	0.4283	0.080*
C31	0.3565 (6)	0.3338 (4)	0.3445 (3)	0.049 (2)
C32	0.3557 (7)	0.2712 (4)	0.3249 (4)	0.074 (3)
H32	0.3511	0.2375	0.3505	0.089*
C33	0.3612 (7)	0.2576 (4)	0.2696 (5)	0.076 (3)
H33	0.3569	0.2149	0.2578	0.092*
C34	0.3736 (6)	0.3078 (4)	0.2289 (4)	0.060 (2)
C35	0.3800 (8)	0.2967 (5)	0.1709 (4)	0.092 (4)
H35	0.3783	0.2548	0.1570	0.110*
C36	0.3887 (6)	0.3470 (6)	0.1356 (4)	0.080 (4)
H36	0.3928	0.3399	0.0971	0.096*
C37	0.3915 (6)	0.4095 (4)	0.1563 (3)	0.065 (3)
H37	0.3956	0.4436	0.1310	0.078*
C38	0.3777 (4)	0.3718 (3)	0.2475 (3)	0.0386 (15)
C39	0.0025 (6)	0.6260 (4)	0.1153 (3)	0.045 (3)
C40	−0.0564 (5)	0.5855 (3)	0.0742 (2)	0.0323 (16)
C41	−0.1580 (5)	0.5925 (3)	0.0713 (2)	0.0329 (16)
H41	−0.1895	0.6226	0.0940	0.039*
C42	−0.2129 (6)	0.5549 (4)	0.0346 (3)	0.0422 (19)
C43	−0.1659 (7)	0.5084 (4)	0.0029 (3)	0.048 (2)
H43	−0.2024	0.4820	−0.0208	0.058*
C44	−0.0663 (7)	0.5013 (4)	0.0063 (3)	0.050 (2)
H44	−0.0358	0.4699	−0.0155	0.060*
C45	−0.0091 (6)	0.5394 (4)	0.0413 (3)	0.047 (2)
H45	0.0590	0.5343	0.0427	0.056*
C46	−0.0270 (7)	0.6190 (4)	0.3836 (3)	0.0421 (18)
C47	0.0380 (5)	0.5856 (3)	0.4270 (2)	0.0331 (15)
C48	0.1385 (5)	0.5960 (4)	0.4277 (2)	0.0344 (16)
H48	0.1670	0.6241	0.4020	0.041*
C49	0.1959 (5)	0.5650 (4)	0.4662 (3)	0.0398 (19)
C50	0.1533 (6)	0.5218 (4)	0.5034 (3)	0.050 (2)
H50	0.1926	0.5000	0.5291	0.061*
C51	0.0550 (8)	0.5111 (4)	0.5023 (3)	0.059 (3)
H51	0.0276	0.4819	0.5275	0.071*
C52	−0.0055 (5)	0.5426 (4)	0.4647 (3)	0.041 (2)
H52	−0.0732	0.5355	0.4645	0.049*
C53	0.1189 (5)	0.8620 (3)	0.2681 (3)	0.0354 (16)
C54	0.1021 (6)	0.8111 (4)	0.3523 (3)	0.048 (2)
H54	0.0951	0.7730	0.3725	0.058*
C55	0.1070 (5)	0.8689 (3)	0.3826 (3)	0.0488 (19)
H55	0.1041	0.8691	0.4216	0.059*
C56	0.1161 (6)	0.9251 (4)	0.3532 (3)	0.055 (2)
H56	0.1168	0.9644	0.3720	0.066*
C57	0.1247 (5)	0.9234 (3)	0.2939 (3)	0.0410 (17)
C58	0.1314 (6)	0.9799 (4)	0.2607 (4)	0.061 (2)
H58	0.1295	1.0201	0.2780	0.074*
C59	0.1403 (6)	0.9767 (4)	0.2050 (4)	0.054 (2)
H59	0.1500	1.0143	0.1845	0.065*
C60	0.1352 (6)	0.9153 (4)	0.1759 (3)	0.047 (2)
C61	0.1407 (6)	0.9108 (4)	0.1176 (3)	0.057 (2)
H61	0.1457	0.9476	0.0954	0.068*
C62	0.1385 (6)	0.8491 (5)	0.0934 (3)	0.064 (2)
H62	0.1463	0.8440	0.0549	0.076*
C63	0.1252 (7)	0.7980 (5)	0.1264 (3)	0.054 (2)
H63	0.1189	0.7579	0.1092	0.065*
C64	0.1251 (5)	0.8592 (4)	0.2070 (3)	0.0346 (16)
C65	−0.1325 (5)	0.8657 (4)	0.3035 (3)	0.0372 (17)
C66	−0.1377 (6)	0.7913 (4)	0.3747 (3)	0.047 (2)
H66	−0.1358	0.7485	0.3866	0.056*
C67	−0.1499 (6)	0.8367 (4)	0.4145 (3)	0.056 (2)
H67	−0.1572	0.8251	0.4520	0.068*
C68	−0.1515 (6)	0.9015 (5)	0.3986 (3)	0.061 (2)
H68	−0.1582	0.9343	0.4251	0.073*
C69	−0.1425 (6)	0.9152 (4)	0.3414 (4)	0.052 (2)
C70	−0.1442 (7)	0.9809 (4)	0.3197 (5)	0.082 (3)
H70	−0.1494	1.0151	0.3448	0.099*
C71	−0.1386 (7)	0.9931 (4)	0.2659 (5)	0.082 (3)
H71	−0.1401	1.0358	0.2538	0.098*
C72	−0.1303 (6)	0.9424 (4)	0.2245 (4)	0.062 (3)
C73	−0.1228 (7)	0.9530 (5)	0.1668 (4)	0.084 (3)
H73	−0.1246	0.9949	0.1529	0.101*
C74	−0.1127 (8)	0.9021 (6)	0.1305 (4)	0.093 (4)
H74	−0.1093	0.9083	0.0919	0.111*
C75	−0.1081 (6)	0.8418 (4)	0.1536 (3)	0.064 (2)
H75	−0.1003	0.8073	0.1290	0.077*
C76	−0.1258 (5)	0.8778 (3)	0.2434 (3)	0.0431 (17)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.0455 (2)	0.03149 (19)	0.04046 (19)	0.00140 (19)	−0.0028 (2)	0.00268 (16)
Ba2	0.0444 (2)	0.03167 (18)	0.03885 (18)	−0.00295 (19)	−0.0027 (2)	−0.00371 (15)
O1	0.039 (4)	0.093 (4)	0.071 (3)	0.007 (3)	0.000 (3)	0.045 (3)
O2	0.036 (4)	0.059 (3)	0.053 (3)	0.010 (3)	−0.005 (2)	0.004 (2)
O3	0.042 (3)	0.082 (4)	0.041 (3)	0.001 (3)	−0.003 (2)	0.004 (3)
O4	0.050 (4)	0.075 (4)	0.066 (4)	0.005 (3)	−0.010 (3)	−0.033 (3)
O5	0.040 (4)	0.068 (3)	0.054 (3)	−0.006 (3)	−0.010 (2)	−0.001 (2)
O6	0.045 (3)	0.072 (4)	0.047 (3)	−0.003 (3)	−0.004 (2)	−0.002 (3)
O7	0.049 (4)	0.087 (4)	0.067 (3)	0.001 (3)	−0.004 (3)	−0.039 (3)
O8	0.038 (4)	0.054 (3)	0.058 (3)	−0.005 (3)	−0.001 (2)	0.001 (2)
O9	0.056 (4)	0.074 (4)	0.042 (3)	−0.005 (3)	−0.004 (2)	−0.005 (3)
O10	0.065 (4)	0.071 (4)	0.057 (3)	0.000 (3)	−0.005 (3)	0.023 (3)
O11	0.034 (3)	0.069 (3)	0.062 (3)	0.009 (3)	0.000 (2)	−0.004 (3)
O12	0.041 (3)	0.086 (4)	0.044 (3)	−0.005 (3)	−0.006 (2)	0.005 (3)
O1w	0.045 (3)	0.052 (3)	0.105 (4)	0.014 (3)	−0.015 (3)	−0.024 (3)
O2w	0.054 (4)	0.049 (3)	0.064 (3)	−0.002 (3)	−0.015 (2)	−0.001 (2)
O3w	0.057 (4)	0.062 (3)	0.074 (3)	−0.017 (3)	−0.020 (3)	0.020 (3)
O4w	0.054 (3)	0.050 (3)	0.053 (3)	0.002 (3)	−0.012 (2)	−0.001 (2)
N1	0.042 (4)	0.036 (3)	0.041 (3)	0.005 (3)	−0.004 (3)	−0.003 (2)
N2	0.044 (4)	0.036 (4)	0.041 (3)	0.003 (3)	0.000 (3)	0.003 (3)
N3	0.033 (4)	0.039 (4)	0.038 (3)	−0.006 (3)	0.003 (2)	−0.002 (3)
N4	0.035 (4)	0.059 (4)	0.043 (3)	0.007 (3)	−0.003 (2)	−0.012 (3)
N5	0.029 (3)	0.040 (3)	0.043 (3)	−0.005 (3)	−0.008 (2)	0.001 (2)
N6	0.047 (4)	0.041 (4)	0.038 (3)	−0.004 (4)	−0.003 (3)	−0.001 (3)
N7	0.043 (4)	0.039 (4)	0.037 (3)	0.000 (3)	−0.003 (3)	0.004 (3)
N8	0.030 (4)	0.073 (5)	0.041 (3)	−0.002 (4)	−0.007 (3)	0.017 (3)
C1	0.056 (8)	0.043 (5)	0.038 (4)	−0.008 (4)	−0.002 (3)	0.002 (4)
C2	0.036 (5)	0.038 (4)	0.029 (3)	0.004 (3)	0.004 (2)	−0.001 (3)
C3	0.042 (5)	0.041 (4)	0.035 (3)	0.003 (3)	0.003 (3)	−0.004 (3)
C4	0.044 (5)	0.053 (5)	0.027 (3)	0.002 (4)	0.003 (3)	−0.004 (3)
C5	0.062 (7)	0.061 (5)	0.042 (4)	0.004 (4)	−0.008 (3)	0.011 (4)
C6	0.049 (6)	0.068 (5)	0.046 (4)	−0.011 (4)	0.006 (3)	0.021 (4)
C7	0.057 (7)	0.047 (5)	0.048 (4)	−0.010 (4)	0.007 (3)	−0.005 (4)
C8	0.043 (5)	0.044 (4)	0.038 (3)	−0.010 (4)	−0.007 (4)	0.005 (3)
C9	0.030 (4)	0.037 (4)	0.030 (3)	0.000 (3)	0.001 (3)	0.008 (3)
C10	0.043 (5)	0.036 (4)	0.032 (3)	−0.004 (3)	0.008 (3)	0.007 (3)
C11	0.032 (4)	0.056 (5)	0.031 (3)	−0.004 (3)	0.006 (3)	0.009 (3)
C12	0.059 (6)	0.054 (5)	0.039 (4)	−0.009 (4)	−0.004 (3)	−0.006 (3)
C13	0.048 (6)	0.057 (5)	0.040 (4)	0.008 (4)	0.003 (3)	−0.009 (3)
C14	0.043 (7)	0.051 (5)	0.035 (4)	0.008 (4)	0.002 (2)	0.005 (4)
C15	0.008 (4)	0.041 (4)	0.056 (4)	0.004 (3)	0.002 (3)	0.002 (3)
C16	0.043 (5)	0.057 (5)	0.042 (3)	0.001 (4)	−0.007 (3)	−0.004 (3)
C17	0.048 (5)	0.073 (5)	0.048 (4)	−0.001 (4)	−0.007 (3)	0.015 (4)
C18	0.040 (5)	0.053 (5)	0.067 (5)	0.005 (4)	−0.008 (4)	0.021 (4)
C19	0.019 (4)	0.040 (4)	0.064 (4)	0.008 (3)	−0.006 (3)	0.009 (3)
C20	0.035 (5)	0.034 (4)	0.093 (6)	0.007 (4)	−0.001 (4)	0.008 (4)
C21	0.044 (5)	0.041 (5)	0.101 (7)	0.010 (4)	−0.012 (5)	−0.032 (5)
C22	0.023 (4)	0.044 (4)	0.062 (4)	0.001 (3)	0.003 (3)	−0.013 (4)
C23	0.048 (6)	0.074 (6)	0.064 (5)	0.008 (5)	−0.013 (4)	−0.038 (5)
C24	0.054 (6)	0.076 (6)	0.044 (4)	−0.001 (5)	0.001 (3)	−0.012 (4)
C25	0.051 (5)	0.057 (5)	0.048 (4)	0.006 (5)	0.005 (3)	−0.003 (4)
C26	0.036 (4)	0.033 (4)	0.044 (3)	0.005 (3)	0.001 (3)	−0.010 (3)
C27	0.029 (4)	0.041 (4)	0.049 (4)	0.000 (3)	0.001 (3)	−0.004 (3)
C28	0.057 (5)	0.061 (5)	0.040 (4)	−0.013 (5)	0.004 (3)	−0.010 (4)
C29	0.062 (6)	0.110 (7)	0.035 (4)	−0.016 (5)	0.003 (4)	0.008 (4)
C30	0.067 (6)	0.075 (6)	0.058 (5)	0.001 (5)	0.001 (4)	0.027 (5)
C31	0.023 (5)	0.047 (5)	0.076 (5)	−0.003 (3)	0.001 (4)	0.002 (4)
C32	0.049 (6)	0.049 (5)	0.124 (8)	−0.011 (4)	0.011 (5)	0.011 (5)
C33	0.046 (6)	0.034 (4)	0.149 (10)	−0.003 (4)	0.011 (6)	−0.026 (5)
C34	0.029 (5)	0.050 (4)	0.100 (6)	0.002 (4)	−0.007 (4)	−0.037 (5)
C35	0.043 (7)	0.111 (9)	0.122 (9)	0.002 (7)	−0.010 (6)	−0.084 (7)
C36	0.015 (5)	0.157 (12)	0.068 (6)	0.004 (6)	0.002 (4)	−0.065 (7)
C37	0.035 (5)	0.112 (7)	0.049 (4)	0.008 (5)	−0.009 (3)	−0.030 (5)
C38	0.017 (3)	0.040 (3)	0.058 (4)	−0.001 (2)	−0.007 (3)	−0.006 (4)
C39	0.054 (8)	0.042 (5)	0.039 (4)	−0.009 (3)	−0.007 (3)	0.008 (4)
C40	0.030 (4)	0.035 (4)	0.032 (3)	−0.009 (3)	0.003 (2)	0.001 (3)
C41	0.039 (4)	0.033 (4)	0.027 (3)	−0.003 (3)	0.001 (2)	−0.001 (3)
C42	0.047 (5)	0.051 (5)	0.029 (3)	−0.005 (4)	−0.007 (3)	0.008 (3)
C43	0.057 (6)	0.054 (5)	0.034 (4)	−0.010 (4)	0.000 (3)	−0.015 (3)
C44	0.059 (6)	0.046 (4)	0.045 (4)	0.000 (4)	0.009 (3)	−0.013 (3)
C45	0.048 (6)	0.054 (5)	0.038 (4)	−0.003 (4)	0.004 (3)	−0.001 (4)
C46	0.052 (5)	0.032 (4)	0.043 (4)	0.008 (4)	−0.005 (4)	−0.004 (3)
C47	0.028 (4)	0.034 (4)	0.038 (3)	0.001 (3)	0.002 (3)	−0.008 (3)
C48	0.040 (5)	0.036 (4)	0.027 (3)	−0.002 (3)	0.002 (3)	0.000 (3)
C49	0.032 (4)	0.055 (5)	0.032 (3)	0.000 (3)	−0.003 (3)	−0.010 (3)
C50	0.050 (6)	0.062 (5)	0.040 (4)	0.001 (4)	−0.011 (3)	0.014 (4)
C51	0.075 (8)	0.056 (5)	0.046 (4)	−0.017 (5)	0.003 (4)	0.013 (4)
C52	0.033 (6)	0.051 (5)	0.038 (4)	−0.004 (4)	0.009 (2)	0.012 (4)
C53	0.040 (4)	0.026 (3)	0.041 (3)	−0.003 (3)	−0.009 (3)	0.002 (3)
C54	0.042 (5)	0.062 (5)	0.041 (4)	−0.007 (4)	−0.007 (3)	−0.002 (3)
C55	0.037 (5)	0.062 (5)	0.048 (3)	0.000 (4)	−0.010 (3)	−0.011 (3)
C56	0.036 (5)	0.056 (6)	0.072 (5)	−0.001 (4)	−0.011 (4)	−0.023 (4)
C57	0.021 (4)	0.036 (4)	0.066 (4)	0.003 (3)	−0.008 (3)	−0.003 (3)
C58	0.040 (5)	0.038 (4)	0.107 (7)	−0.006 (4)	−0.006 (5)	−0.015 (4)
C59	0.051 (5)	0.028 (4)	0.083 (5)	0.001 (4)	0.007 (4)	0.015 (4)
C60	0.036 (5)	0.046 (5)	0.058 (4)	−0.005 (4)	0.001 (3)	0.014 (3)
C61	0.038 (5)	0.059 (5)	0.073 (5)	−0.005 (4)	0.003 (4)	0.020 (4)
C62	0.047 (5)	0.101 (7)	0.043 (4)	−0.015 (5)	0.004 (3)	0.019 (4)
C63	0.058 (6)	0.061 (5)	0.045 (4)	−0.006 (5)	0.000 (4)	−0.004 (4)
C64	0.016 (4)	0.038 (4)	0.050 (3)	−0.002 (3)	−0.001 (3)	−0.001 (3)
C65	0.019 (4)	0.041 (4)	0.052 (4)	0.001 (3)	−0.008 (3)	0.003 (3)
C66	0.042 (5)	0.061 (5)	0.038 (4)	0.012 (4)	0.000 (3)	0.010 (4)
C67	0.050 (5)	0.078 (6)	0.042 (4)	0.005 (4)	−0.003 (3)	−0.002 (4)
C68	0.045 (5)	0.071 (6)	0.068 (5)	−0.006 (4)	0.002 (4)	−0.027 (5)
C69	0.034 (5)	0.040 (4)	0.083 (6)	0.004 (4)	0.000 (4)	−0.010 (4)
C70	0.050 (7)	0.037 (5)	0.159 (10)	−0.009 (4)	0.012 (6)	−0.007 (6)
C71	0.042 (6)	0.042 (4)	0.160 (11)	0.012 (4)	−0.001 (7)	0.024 (6)
C72	0.025 (5)	0.055 (5)	0.107 (7)	0.003 (4)	−0.008 (4)	0.040 (5)
C73	0.033 (6)	0.099 (8)	0.120 (8)	−0.001 (6)	−0.005 (6)	0.078 (7)
C74	0.043 (6)	0.166 (13)	0.069 (6)	−0.013 (8)	−0.015 (5)	0.069 (7)
C75	0.039 (5)	0.107 (7)	0.047 (4)	−0.010 (5)	−0.002 (3)	0.011 (4)
C76	0.021 (3)	0.050 (4)	0.059 (4)	0.005 (3)	0.000 (3)	0.020 (4)

Geometric parameters (Å, º) top

Ba1—O1	2.632 (5)	C21—H21	0.9300
Ba1—O4	2.670 (5)	C22—C26	1.412 (10)
Ba1—O1w	2.696 (5)	C22—C23	1.424 (10)
Ba1—O2w	2.865 (5)	C23—C24	1.312 (12)
Ba1—N1	2.927 (6)	C23—H23	0.9300
Ba1—N2	3.152 (7)	C24—C25	1.422 (11)
Ba1—N3	2.870 (6)	C24—H24	0.9300
Ba1—N4	2.863 (6)	C25—H25	0.9300
Ba2—O7	2.630 (5)	C27—C38	1.422 (9)
Ba2—O10	2.665 (5)	C27—C31	1.440 (11)
Ba2—O3w	2.694 (5)	C28—C29	1.407 (11)
Ba2—O4w	2.889 (5)	C28—H28	0.9300
Ba2—N5	2.919 (6)	C29—C30	1.288 (12)
Ba2—N6	3.157 (7)	C29—H29	0.9300
Ba2—N7	2.869 (6)	C30—C31	1.410 (11)
Ba2—N8	2.876 (6)	C30—H30	0.9300
C1—O1	1.267 (9)	C31—C32	1.378 (12)
C1—O2	1.251 (9)	C32—C33	1.348 (12)
O3—C4	1.362 (8)	C32—H32	0.9300
O3—H3o	0.8200	C33—C34	1.434 (12)
C8—O4	1.251 (9)	C33—H33	0.9300
C8—O5	1.259 (10)	C34—C38	1.400 (9)
O6—C11	1.379 (8)	C34—C35	1.402 (12)
O6—H6o	0.8200	C35—C36	1.346 (14)
C39—O7	1.256 (9)	C35—H35	0.9300
C39—O8	1.253 (8)	C36—C37	1.386 (13)
O9—C42	1.347 (8)	C36—H36	0.9300
O9—H9o	0.8200	C37—H37	0.9300
C46—O10	1.250 (9)	C39—C40	1.515 (10)
C46—O11	1.272 (10)	C40—C41	1.388 (9)
O12—C49	1.364 (7)	C40—C45	1.394 (9)
O12—H12o	0.8200	C41—C42	1.389 (9)
O1w—H1w1	0.83	C41—H41	0.9300
O1w—H1w2	0.89	C42—C43	1.378 (10)
O2w—H2w1	0.85	C43—C44	1.361 (13)
O2w—H2w2	0.88	C43—H43	0.9300
O3w—H3w1	0.86	C44—C45	1.385 (10)
O3w—H3w2	0.84	C44—H44	0.9300
O4w—H4w1	0.89	C45—H45	0.9300
O4w—H4w2	0.85	C46—C47	1.525 (10)
N1—C16	1.346 (8)	C47—C48	1.380 (9)
N1—C15	1.349 (9)	C47—C52	1.395 (9)
N2—C25	1.322 (9)	C48—C49	1.364 (9)
N2—C26	1.333 (10)	C48—H48	0.9300
N3—C28	1.333 (9)	C49—C50	1.385 (10)
N3—C27	1.336 (10)	C50—C51	1.351 (13)
N4—C37	1.339 (9)	C50—H50	0.9300
N4—C38	1.372 (8)	C51—C52	1.379 (10)
N5—C54	1.317 (8)	C51—H51	0.9300
N5—C53	1.341 (8)	C52—H52	0.9300
N6—C63	1.338 (9)	C53—C57	1.415 (9)
N6—C64	1.363 (10)	C53—C64	1.458 (9)
N7—C66	1.324 (9)	C54—C55	1.400 (9)
N7—C65	1.378 (10)	C54—H54	0.9300
N8—C75	1.320 (9)	C55—C56	1.364 (11)
N8—C76	1.351 (9)	C55—H55	0.9300
C1—C2	1.497 (10)	C56—C57	1.418 (10)
C2—C3	1.378 (9)	C56—H56	0.9300
C2—C7	1.385 (9)	C57—C58	1.417 (9)
C3—C4	1.411 (10)	C58—C59	1.334 (11)
C3—H3	0.9300	C58—H58	0.9300
C4—C5	1.358 (10)	C59—C60	1.449 (11)
C5—C6	1.400 (13)	C59—H59	0.9300
C5—H5	0.9300	C60—C64	1.387 (11)
C6—C7	1.362 (11)	C60—C61	1.394 (10)
C6—H6	0.9300	C61—C62	1.404 (13)
C7—H7	0.9300	C61—H61	0.9300
C8—C9	1.523 (10)	C62—C63	1.332 (11)
C9—C14	1.377 (9)	C62—H62	0.9300
C9—C10	1.391 (10)	C63—H63	0.9300
C10—C11	1.394 (10)	C65—C69	1.374 (10)
C10—H10	0.9300	C65—C76	1.454 (9)
C11—C12	1.375 (11)	C66—C67	1.347 (10)
C12—C13	1.380 (13)	C66—H66	0.9300
C12—H12	0.9300	C67—C68	1.396 (12)
C13—C14	1.375 (10)	C67—H67	0.9300
C13—H13	0.9300	C68—C69	1.399 (11)
C14—H14	0.9300	C68—H68	0.9300
C15—C19	1.395 (9)	C69—C70	1.456 (12)
C15—C26	1.458 (9)	C70—C71	1.310 (13)
C16—C17	1.370 (10)	C70—H70	0.9300
C16—H16	0.9300	C71—C72	1.446 (12)
C17—C18	1.369 (11)	C71—H71	0.9300
C17—H17	0.9300	C72—C73	1.396 (11)
C18—C19	1.401 (10)	C72—C76	1.413 (10)
C18—H18	0.9300	C73—C74	1.371 (14)
C19—C20	1.425 (10)	C73—H73	0.9300
C20—C21	1.339 (11)	C74—C75	1.367 (13)
C20—H20	0.9300	C74—H74	0.9300
C21—C22	1.415 (11)	C75—H75	0.9300

O1—Ba1—O4	126.8 (2)	C26—C22—C23	115.3 (7)
O1—Ba1—O1w	87.1 (2)	C21—C22—C23	123.9 (8)
O1—Ba1—N1	133.4 (2)	C24—C23—C22	121.8 (8)
O1—Ba1—N2	81.0 (2)	C24—C23—H23	119.1
O1—Ba1—N3	139.8 (2)	C22—C23—H23	119.1
O1—Ba1—N4	89.9 (2)	C23—C24—C25	118.6 (7)
O1—Ba1—O2w	71.3 (2)	C23—C24—H24	120.7
O4—Ba1—O1w	73.0 (2)	C25—C24—H24	120.7
O4—Ba1—O2w	84.3 (2)	N2—C25—C24	122.3 (8)
O4—Ba1—N1	81.4 (2)	N2—C25—H25	118.8
O4—Ba1—N2	124.7 (2)	C24—C25—H25	118.8
O4—Ba1—N3	85.2 (2)	N2—C26—C22	123.2 (6)
O4—Ba1—N4	141.6 (2)	N2—C26—C15	119.4 (7)
O1w—Ba1—O2w	129.5 (2)	C22—C26—C15	117.4 (7)
O1w—Ba1—N1	139.4 (2)	N3—C27—C38	120.1 (7)
O1w—Ba1—N2	162.2 (2)	N3—C27—C31	121.6 (6)
O1w—Ba1—N3	79.7 (2)	C38—C27—C31	118.2 (7)
O1w—Ba1—N4	101.7 (2)	N3—C28—C29	122.9 (8)
O2w—Ba1—N1	76.8 (2)	N3—C28—H28	118.5
O2w—Ba1—N2	58.5 (2)	C29—C28—H28	118.5
O2w—Ba1—N3	143.5 (2)	C30—C29—C28	118.1 (8)
O2w—Ba1—N4	122.6 (2)	C30—C29—H29	120.9
N1—Ba1—N2	53.3 (1)	C28—C29—H29	120.9
N1—Ba1—N3	67.1 (2)	C29—C30—C31	123.5 (8)
N1—Ba1—N4	79.5 (2)	C29—C30—H30	118.2
N2—Ba1—N3	101.1 (2)	C31—C30—H30	118.2
N2—Ba1—N4	65.4 (2)	C32—C31—C30	125.2 (8)
N3—Ba1—N4	56.7 (2)	C32—C31—C27	119.8 (8)
O7—Ba2—O10	127.8 (2)	C30—C31—C27	114.9 (8)
O7—Ba2—O4w	72.5 (2)	C33—C32—C31	121.8 (8)
O7—Ba2—O3w	88.4 (2)	C33—C32—H32	119.1
O7—Ba2—N5	132.9 (2)	C31—C32—H32	119.1
O7—Ba2—N6	80.0 (2)	C32—C33—C34	121.0 (8)
O7—Ba2—N7	138.6 (2)	C32—C33—H33	119.5
O7—Ba2—N8	88.8 (2)	C34—C33—H33	119.5
O10—Ba2—O3w	72.0 (2)	C38—C34—C35	117.8 (9)
O10—Ba2—O4w	83.7 (2)	C38—C34—C33	118.6 (7)
O10—Ba2—N5	81.8 (2)	C35—C34—C33	123.6 (8)
O10—Ba2—N6	125.1 (2)	C36—C35—C34	119.5 (10)
O10—Ba2—N7	85.0 (2)	C36—C35—H35	120.2
O10—Ba2—N8	141.7 (2)	C34—C35—H35	120.2
O3w—Ba2—O4w	129.6 (2)	C35—C36—C37	120.3 (8)
O3w—Ba2—N5	138.5 (2)	C35—C36—H36	119.8
O3w—Ba2—N6	162.9 (1)	C37—C36—H36	119.8
O3w—Ba2—N7	78.1 (2)	N4—C37—C36	122.6 (8)
O3w—Ba2—N8	101.9 (2)	N4—C37—H37	118.7
O4w—Ba2—N5	76.6 (2)	C36—C37—H37	118.7
O4w—Ba2—N6	58.6 (2)	N4—C38—C34	122.3 (7)
O4w—Ba2—N7	143.9 (2)	N4—C38—C27	117.2 (6)
O4w—Ba2—N8	123.1 (2)	C34—C38—C27	120.5 (7)
N5—Ba2—N6	53.5 (2)	O8—C39—O7	124.1 (8)
N5—Ba2—N7	67.9 (2)	O8—C39—C40	118.3 (8)
N5—Ba2—N8	79.3 (2)	O7—C39—C40	117.5 (7)
N6—Ba2—N7	102.4 (2)	C41—C40—C45	120.0 (7)
N6—Ba2—N8	65.6 (2)	C41—C40—C39	119.8 (7)
N7—Ba2—N8	57.0 (2)	C45—C40—C39	120.1 (7)
C1—O1—Ba1	141.6 (5)	C40—C41—C42	120.4 (7)
C4—O3—H3o	109.5	C40—C41—H41	119.8
C8—O4—Ba1	137.4 (6)	C42—C41—H41	119.8
C11—O6—H6o	109.5	O9—C42—C43	118.0 (8)
C39—O7—Ba2	140.5 (5)	O9—C42—C41	122.8 (8)
C42—O9—H9o	109.5	C43—C42—C41	119.3 (7)
C46—O10—Ba2	139.6 (6)	C44—C43—C42	120.1 (8)
C49—O12—H12o	109.5	C44—C43—H43	119.9
Ba1—O1w—H1w1	162	C42—C43—H43	119.9
Ba1—O1w—H1w2	92	C43—C44—C45	122.0 (8)
H1w1—O1w—H1w2	106	C43—C44—H44	119.0
Ba1—O2w—H2w1	103	C45—C44—H44	119.0
Ba1—O2w—H2w2	85	C44—C45—C40	118.1 (8)
H2w1—O2w—H2w2	105	C44—C45—H45	120.9
Ba2—O3w—H3w1	130	C40—C45—H45	120.9
Ba2—O3w—H3w2	123	O10—C46—O11	123.3 (7)
H3w1—O3w—H3w2	107	O10—C46—C47	117.4 (8)
Ba2—O4w—H4w1	90	O11—C46—C47	119.3 (7)
Ba2—O4w—H4w2	92	C48—C47—C52	120.6 (7)
H4w1—O4w—H4w2	105	C48—C47—C46	120.5 (7)
C16—N1—C15	117.0 (6)	C52—C47—C46	118.9 (7)
C16—N1—Ba1	113.9 (5)	C49—C48—C47	119.9 (7)
C15—N1—Ba1	116.9 (4)	C49—C48—H48	120.1
C25—N2—C26	118.7 (7)	C47—C48—H48	120.1
C25—N2—Ba1	120.7 (5)	C48—C49—O12	123.3 (8)
C26—N2—Ba1	110.3 (4)	C48—C49—C50	119.7 (7)
C28—N3—C27	118.7 (7)	O12—C49—C50	116.9 (7)
C28—N3—Ba1	119.5 (5)	C51—C50—C49	120.4 (7)
C27—N3—Ba1	118.5 (4)	C51—C50—H50	119.8
C37—N4—C38	117.4 (7)	C49—C50—H50	119.8
C37—N4—Ba1	120.0 (6)	C50—C51—C52	121.4 (8)
C38—N4—Ba1	118.5 (4)	C50—C51—H51	119.3
C54—N5—C53	118.0 (6)	C52—C51—H51	119.3
C54—N5—Ba2	113.3 (5)	C51—C52—C47	118.0 (7)
C53—N5—Ba2	117.1 (4)	C51—C52—H52	121.0
C63—N6—C64	116.8 (7)	C47—C52—H52	121.0
C63—N6—Ba2	121.7 (5)	N5—C53—C57	122.9 (6)
C64—N6—Ba2	109.8 (4)	N5—C53—C64	119.3 (7)
C66—N7—C65	116.3 (7)	C57—C53—C64	117.8 (7)
C66—N7—Ba2	120.3 (5)	N5—C54—C55	124.3 (7)
C65—N7—Ba2	118.8 (4)	N5—C54—H54	117.8
C75—N8—C76	117.0 (7)	C55—C54—H54	117.8
C75—N8—Ba2	120.3 (6)	C56—C55—C54	118.0 (7)
C76—N8—Ba2	118.2 (4)	C56—C55—H55	121.0
O2—C1—O1	124.4 (8)	C54—C55—H55	121.0
O2—C1—C2	119.9 (8)	C55—C56—C57	119.9 (8)
O1—C1—C2	115.7 (7)	C55—C56—H56	120.1
C3—C2—C7	119.2 (7)	C57—C56—H56	120.1
C3—C2—C1	120.5 (7)	C53—C57—C58	120.3 (6)
C7—C2—C1	120.2 (7)	C53—C57—C56	116.8 (7)
C2—C3—C4	120.0 (7)	C58—C57—C56	122.8 (7)
C2—C3—H3	120.0	C59—C58—C57	121.3 (7)
C4—C3—H3	120.0	C59—C58—H58	119.3
C5—C4—O3	118.3 (8)	C57—C58—H58	119.3
C5—C4—C3	119.2 (7)	C58—C59—C60	121.0 (7)
O3—C4—C3	122.5 (7)	C58—C59—H59	119.5
C4—C5—C6	121.2 (8)	C60—C59—H59	119.5
C4—C5—H5	119.4	C64—C60—C61	118.8 (8)
C6—C5—H5	119.4	C64—C60—C59	119.1 (6)
C7—C6—C5	118.9 (8)	C61—C60—C59	122.1 (8)
C7—C6—H6	120.6	C60—C61—C62	118.0 (8)
C5—C6—H6	120.6	C60—C61—H61	121.0
C6—C7—C2	121.5 (8)	C62—C61—H61	121.0
C6—C7—H7	119.2	C63—C62—C61	119.1 (7)
C2—C7—H7	119.2	C63—C62—H62	120.5
O4—C8—O5	126.3 (7)	C61—C62—H62	120.5
O4—C8—C9	115.9 (8)	C62—C63—N6	125.0 (9)
O5—C8—C9	117.7 (7)	C62—C63—H63	117.5
C14—C9—C10	119.2 (7)	N6—C63—H63	117.5
C14—C9—C8	120.8 (7)	N6—C64—C60	122.2 (6)
C10—C9—C8	120.0 (7)	N6—C64—C53	117.4 (7)
C9—C10—C11	120.0 (7)	C60—C64—C53	120.3 (7)
C9—C10—H10	120.0	C69—C65—N7	121.9 (6)
C11—C10—H10	120.0	C69—C65—C76	121.5 (7)
C12—C11—O6	117.0 (8)	N7—C65—C76	116.6 (7)
C12—C11—C10	119.9 (7)	N7—C66—C67	125.6 (8)
O6—C11—C10	123.1 (8)	N7—C66—H66	117.2
C11—C12—C13	119.9 (8)	C67—C66—H66	117.2
C11—C12—H12	120.0	C66—C67—C68	119.0 (7)
C13—C12—H12	120.0	C66—C67—H67	120.5
C14—C13—C12	120.2 (7)	C68—C67—H67	120.5
C14—C13—H13	119.9	C67—C68—C69	117.3 (8)
C12—C13—H13	119.9	C67—C68—H68	121.4
C13—C14—C9	120.7 (7)	C69—C68—H68	121.4
C13—C14—H14	119.6	C65—C69—C68	119.9 (8)
C9—C14—H14	119.6	C65—C69—C70	117.9 (8)
N1—C15—C19	122.7 (6)	C68—C69—C70	122.2 (8)
N1—C15—C26	117.3 (7)	C71—C70—C69	121.7 (9)
C19—C15—C26	119.9 (7)	C71—C70—H70	119.1
N1—C16—C17	124.2 (7)	C69—C70—H70	119.1
N1—C16—H16	117.9	C70—C71—C72	122.1 (8)
C17—C16—H16	117.9	C70—C71—H71	119.0
C18—C17—C16	118.7 (7)	C72—C71—H71	119.0
C18—C17—H17	120.7	C73—C72—C76	117.4 (9)
C16—C17—H17	120.7	C73—C72—C71	124.2 (8)
C17—C18—C19	119.4 (8)	C76—C72—C71	118.4 (7)
C17—C18—H18	120.3	C74—C73—C72	120.4 (9)
C19—C18—H18	120.3	C74—C73—H73	119.8
C15—C19—C18	118.0 (7)	C72—C73—H73	119.8
C15—C19—C20	119.8 (6)	C75—C74—C73	117.1 (8)
C18—C19—C20	122.1 (7)	C75—C74—H74	121.5
C21—C20—C19	121.0 (7)	C73—C74—H74	121.5
C21—C20—H20	119.5	N8—C75—C74	126.1 (9)
C19—C20—H20	119.5	N8—C75—H75	117.0
C20—C21—C22	121.1 (7)	C74—C75—H75	117.0
C20—C21—H21	119.5	N8—C76—C72	122.0 (7)
C22—C21—H21	119.5	N8—C76—C65	119.7 (6)
C26—C22—C21	120.8 (6)	C72—C76—C65	118.3 (7)

O4—Ba1—O1—C1	60.9 (9)	C15—N1—C16—C17	−1.9 (12)
O1w—Ba1—O1—C1	127.1 (9)	Ba1—N1—C16—C17	139.4 (7)
N4—Ba1—O1—C1	−131.1 (9)	N1—C16—C17—C18	0.7 (13)
O2w—Ba1—O1—C1	−6.4 (9)	C16—C17—C18—C19	−0.2 (13)
N3—Ba1—O1—C1	−162.6 (8)	N1—C15—C19—C18	−2.3 (11)
N1—Ba1—O1—C1	−55.8 (10)	C26—C15—C19—C18	178.5 (7)
N2—Ba1—O1—C1	−66.1 (9)	N1—C15—C19—C20	−179.8 (7)
O1—Ba1—O4—C8	80.5 (8)	C26—C15—C19—C20	1.0 (12)
O1w—Ba1—O4—C8	7.7 (8)	C17—C18—C19—C15	0.9 (12)
N4—Ba1—O4—C8	−79.9 (8)	C17—C18—C19—C20	178.3 (8)
O2w—Ba1—O4—C8	142.0 (8)	C15—C19—C20—C21	−3.0 (14)
N3—Ba1—O4—C8	−73.0 (8)	C18—C19—C20—C21	179.7 (8)
N1—Ba1—O4—C8	−140.5 (8)	C19—C20—C21—C22	3.5 (15)
N2—Ba1—O4—C8	−173.2 (7)	C20—C21—C22—C26	−2.1 (14)
O10—Ba2—O7—C39	−54.9 (9)	C20—C21—C22—C23	178.5 (9)
O3w—Ba2—O7—C39	−120.6 (8)	C26—C22—C23—C24	−1.9 (13)
N7—Ba2—O7—C39	169.6 (7)	C21—C22—C23—C24	177.6 (9)
N8—Ba2—O7—C39	137.5 (8)	C22—C23—C24—C25	0.7 (14)
O4w—Ba2—O7—C39	12.1 (8)	C26—N2—C25—C24	0.7 (12)
N5—Ba2—O7—C39	63.3 (9)	Ba1—N2—C25—C24	−141.0 (7)
N6—Ba2—O7—C39	72.1 (8)	C23—C24—C25—N2	0.0 (14)
O7—Ba2—O10—C46	−82.4 (8)	C25—N2—C26—C22	−2.0 (12)
O3w—Ba2—O10—C46	−9.1 (8)	Ba1—N2—C26—C22	143.4 (6)
N7—Ba2—O10—C46	69.9 (8)	C25—N2—C26—C15	−179.0 (7)
N8—Ba2—O10—C46	77.4 (9)	Ba1—N2—C26—C15	−33.6 (9)
O4w—Ba2—O10—C46	−144.4 (8)	C21—C22—C26—N2	−176.9 (8)
N5—Ba2—O10—C46	138.3 (8)	C23—C22—C26—N2	2.6 (12)
N6—Ba2—O10—C46	171.6 (7)	C21—C22—C26—C15	0.1 (12)
O1—Ba1—N1—C16	167.2 (5)	C23—C22—C26—C15	179.6 (7)
O4—Ba1—N1—C16	33.6 (5)	N1—C15—C26—N2	−1.8 (12)
O1w—Ba1—N1—C16	−17.2 (6)	C19—C15—C26—N2	177.5 (7)
N4—Ba1—N1—C16	−113.0 (5)	N1—C15—C26—C22	−178.9 (6)
O2w—Ba1—N1—C16	119.6 (5)	C19—C15—C26—C22	0.3 (12)
N3—Ba1—N1—C16	−54.9 (5)	C28—N3—C27—C38	178.4 (7)
N2—Ba1—N1—C16	179.9 (6)	Ba1—N3—C27—C38	−22.1 (9)
O1—Ba1—N1—C15	−51.4 (6)	C28—N3—C27—C31	−3.3 (11)
O4—Ba1—N1—C15	174.9 (5)	Ba1—N3—C27—C31	156.3 (5)
O1w—Ba1—N1—C15	124.1 (5)	C27—N3—C28—C29	2.9 (12)
N4—Ba1—N1—C15	28.3 (5)	Ba1—N3—C28—C29	−156.4 (7)
O2w—Ba1—N1—C15	−99.0 (5)	N3—C28—C29—C30	0.4 (15)
N3—Ba1—N1—C15	86.5 (5)	C28—C29—C30—C31	−3.4 (16)
N2—Ba1—N1—C15	−38.7 (4)	C29—C30—C31—C32	179.6 (10)
O1—Ba1—N2—C25	−9.3 (6)	C29—C30—C31—C27	3.0 (15)
O4—Ba1—N2—C25	−138.2 (6)	N3—C27—C31—C32	−176.3 (8)
O1w—Ba1—N2—C25	39.0 (10)	C38—C27—C31—C32	2.1 (11)
N4—Ba1—N2—C25	84.8 (6)	N3—C27—C31—C30	0.5 (11)
O2w—Ba1—N2—C25	−82.9 (6)	C38—C27—C31—C30	178.9 (7)
N3—Ba1—N2—C25	129.9 (6)	C30—C31—C32—C33	179.8 (9)
N1—Ba1—N2—C25	−180.0 (7)	C27—C31—C32—C33	−3.7 (14)
O1—Ba1—N2—C26	−153.9 (5)	C31—C32—C33—C34	3.4 (16)
O4—Ba1—N2—C26	77.2 (6)	C32—C33—C34—C38	−1.4 (14)
O1w—Ba1—N2—C26	−105.6 (7)	C32—C33—C34—C35	179.9 (9)
N4—Ba1—N2—C26	−59.8 (5)	C38—C34—C35—C36	−0.7 (14)
O2w—Ba1—N2—C26	132.5 (5)	C33—C34—C35—C36	178.0 (9)
N3—Ba1—N2—C26	−14.7 (5)	C34—C35—C36—C37	0.1 (16)
N1—Ba1—N2—C26	35.4 (4)	C38—N4—C37—C36	−3.0 (11)
O1—Ba1—N3—C28	−138.6 (6)	Ba1—N4—C37—C36	153.8 (7)
O4—Ba1—N3—C28	7.8 (6)	C35—C36—C37—N4	1.8 (14)
O1w—Ba1—N3—C28	−65.8 (6)	C37—N4—C38—C34	2.4 (10)
N4—Ba1—N3—C28	−177.3 (7)	Ba1—N4—C38—C34	−154.8 (5)
O2w—Ba1—N3—C28	81.4 (7)	C37—N4—C38—C27	−176.8 (7)
N1—Ba1—N3—C28	90.4 (6)	Ba1—N4—C38—C27	26.0 (8)
N2—Ba1—N3—C28	132.3 (6)	C35—C34—C38—N4	−0.6 (11)
O1—Ba1—N3—C27	62.0 (7)	C33—C34—C38—N4	−179.4 (7)
O4—Ba1—N3—C27	−151.6 (6)	C35—C34—C38—C27	178.6 (8)
O1w—Ba1—N3—C27	134.9 (6)	C33—C34—C38—C27	−0.2 (11)
N4—Ba1—N3—C27	23.3 (5)	N3—C27—C38—N4	−2.6 (11)
O2w—Ba1—N3—C27	−77.9 (6)	C31—C27—C38—N4	179.0 (6)
N1—Ba1—N3—C27	−69.0 (5)	N3—C27—C38—C34	178.2 (7)
N2—Ba1—N3—C27	−27.1 (5)	C31—C27—C38—C34	−0.2 (11)
O1—Ba1—N4—C37	22.6 (6)	Ba2—O7—C39—O8	−27.3 (14)
O4—Ba1—N4—C37	−173.0 (5)	Ba2—O7—C39—C40	152.8 (6)
O1w—Ba1—N4—C37	109.6 (6)	O8—C39—C40—C41	−172.6 (7)
O2w—Ba1—N4—C37	−45.0 (6)	O7—C39—C40—C41	7.2 (10)
N3—Ba1—N4—C37	178.7 (6)	O8—C39—C40—C45	10.2 (11)
N1—Ba1—N4—C37	−111.8 (6)	O7—C39—C40—C45	−170.0 (7)
N2—Ba1—N4—C37	−57.5 (5)	C45—C40—C41—C42	−1.6 (11)
O1—Ba1—N4—C38	179.1 (5)	C39—C40—C41—C42	−178.8 (6)
O4—Ba1—N4—C38	−16.4 (6)	C40—C41—C42—O9	−177.3 (7)
O1w—Ba1—N4—C38	−93.8 (5)	C40—C41—C42—C43	2.9 (11)
O2w—Ba1—N4—C38	111.6 (4)	O9—C42—C43—C44	177.9 (7)
N3—Ba1—N4—C38	−24.7 (4)	C41—C42—C43—C44	−2.3 (11)
N1—Ba1—N4—C38	44.8 (5)	C42—C43—C44—C45	0.4 (12)
N2—Ba1—N4—C38	99.1 (5)	C43—C44—C45—C40	0.9 (11)
O7—Ba2—N5—C54	−168.8 (5)	C41—C40—C45—C44	−0.3 (10)
O10—Ba2—N5—C54	−33.5 (5)	C39—C40—C45—C44	176.9 (7)
O3w—Ba2—N5—C54	17.2 (6)	Ba2—O10—C46—O11	−10.2 (13)
N7—Ba2—N5—C54	54.4 (5)	Ba2—O10—C46—C47	170.7 (5)
N8—Ba2—N5—C54	113.0 (5)	O10—C46—C47—C48	6.5 (10)
O4w—Ba2—N5—C54	−118.9 (5)	O11—C46—C47—C48	−172.6 (7)
N6—Ba2—N5—C54	−179.5 (6)	O10—C46—C47—C52	−171.2 (7)
O7—Ba2—N5—C53	48.7 (6)	O11—C46—C47—C52	9.7 (10)
O10—Ba2—N5—C53	−176.0 (5)	C52—C47—C48—C49	−1.3 (11)
O3w—Ba2—N5—C53	−125.4 (5)	C46—C47—C48—C49	−178.9 (6)
N7—Ba2—N5—C53	−88.1 (5)	C47—C48—C49—O12	−178.9 (7)
N8—Ba2—N5—C53	−29.5 (5)	C47—C48—C49—C50	1.9 (11)
O4w—Ba2—N5—C53	98.6 (5)	C48—C49—C50—C51	−1.3 (12)
N6—Ba2—N5—C53	38.0 (5)	O12—C49—C50—C51	179.5 (8)
O7—Ba2—N6—C63	9.9 (6)	C49—C50—C51—C52	−0.1 (14)
O10—Ba2—N6—C63	139.4 (6)	C50—C51—C52—C47	0.7 (13)
O3w—Ba2—N6—C63	−38.3 (10)	C48—C47—C52—C51	−0.1 (11)
N7—Ba2—N6—C63	−128.0 (6)	C46—C47—C52—C51	177.6 (7)
N8—Ba2—N6—C63	−83.4 (7)	C54—N5—C53—C57	−1.3 (11)
O4w—Ba2—N6—C63	85.4 (7)	Ba2—N5—C53—C57	139.4 (6)
N5—Ba2—N6—C63	−178.1 (7)	C54—N5—C53—C64	179.6 (7)
O7—Ba2—N6—C64	151.7 (5)	Ba2—N5—C53—C64	−39.7 (8)
O10—Ba2—N6—C64	−78.8 (5)	C53—N5—C54—C55	1.3 (11)
O3w—Ba2—N6—C64	103.5 (7)	Ba2—N5—C54—C55	−140.9 (7)
N7—Ba2—N6—C64	13.8 (5)	N5—C54—C55—C56	0.8 (12)
N8—Ba2—N6—C64	58.4 (5)	C54—C55—C56—C57	−2.7 (12)
O4w—Ba2—N6—C64	−132.8 (5)	N5—C53—C57—C58	−176.1 (8)
N5—Ba2—N6—C64	−36.3 (4)	C64—C53—C57—C58	3.0 (11)
O7—Ba2—N7—C66	140.0 (6)	N5—C53—C57—C56	−0.6 (11)
O10—Ba2—N7—C66	−6.2 (6)	C64—C53—C57—C56	178.6 (7)
O3w—Ba2—N7—C66	66.5 (6)	C55—C56—C57—C53	2.6 (12)
N8—Ba2—N7—C66	179.3 (7)	C55—C56—C57—C58	178.0 (8)
O4w—Ba2—N7—C66	−78.2 (7)	C53—C57—C58—C59	−5.4 (13)
N5—Ba2—N7—C66	−89.3 (6)	C56—C57—C58—C59	179.3 (8)
N6—Ba2—N7—C66	−131.0 (6)	C57—C58—C59—C60	5.2 (15)
O7—Ba2—N7—C65	−64.9 (6)	C58—C59—C60—C64	−2.8 (13)
O10—Ba2—N7—C65	148.9 (5)	C58—C59—C60—C61	177.6 (8)
O3w—Ba2—N7—C65	−138.5 (5)	C64—C60—C61—C62	−1.8 (13)
N8—Ba2—N7—C65	−25.6 (5)	C59—C60—C61—C62	177.8 (8)
O4w—Ba2—N7—C65	76.8 (6)	C60—C61—C62—C63	4.1 (14)
N5—Ba2—N7—C65	65.7 (5)	C61—C62—C63—N6	−4.8 (15)
N6—Ba2—N7—C65	24.0 (5)	C64—N6—C63—C62	2.8 (13)
O7—Ba2—N8—C75	−24.6 (6)	Ba2—N6—C63—C62	142.1 (8)
O10—Ba2—N8—C75	171.2 (5)	C63—N6—C64—C60	−0.1 (11)
O3w—Ba2—N8—C75	−112.8 (6)	Ba2—N6—C64—C60	−144.0 (6)
N7—Ba2—N8—C75	−179.9 (7)	C63—N6—C64—C53	179.5 (7)
O4w—Ba2—N8—C75	43.5 (6)	Ba2—N6—C64—C53	35.7 (8)
N5—Ba2—N8—C75	109.6 (6)	C61—C60—C64—N6	−0.2 (12)
N6—Ba2—N8—C75	54.9 (6)	C59—C60—C64—N6	−179.8 (8)
O7—Ba2—N8—C76	179.7 (5)	C61—C60—C64—C53	−179.9 (7)
O10—Ba2—N8—C76	15.6 (7)	C59—C60—C64—C53	0.6 (12)
O3w—Ba2—N8—C76	91.6 (5)	N5—C53—C64—N6	−1.2 (11)
N7—Ba2—N8—C76	24.5 (5)	C57—C53—C64—N6	179.6 (6)
O4w—Ba2—N8—C76	−112.1 (5)	N5—C53—C64—C60	178.4 (7)
N5—Ba2—N8—C76	−46.1 (5)	C57—C53—C64—C60	−0.7 (11)
N6—Ba2—N8—C76	−100.7 (5)	C66—N7—C65—C69	2.4 (11)
Ba1—O1—C1—O2	21.2 (15)	Ba2—N7—C65—C69	−153.7 (6)
Ba1—O1—C1—C2	−158.1 (6)	C66—N7—C65—C76	−177.8 (6)
O2—C1—C2—C3	172.1 (8)	Ba2—N7—C65—C76	26.2 (8)
O1—C1—C2—C3	−8.5 (11)	C65—N7—C66—C67	−0.8 (12)
O2—C1—C2—C7	−8.6 (12)	Ba2—N7—C66—C67	154.8 (7)
O1—C1—C2—C7	170.8 (7)	N7—C66—C67—C68	−1.1 (13)
C7—C2—C3—C4	−1.3 (11)	C66—C67—C68—C69	1.6 (13)
C1—C2—C3—C4	178.0 (6)	N7—C65—C69—C68	−1.9 (12)
C2—C3—C4—C5	0.4 (11)	C76—C65—C69—C68	178.2 (8)
C2—C3—C4—O3	179.4 (7)	N7—C65—C69—C70	178.6 (8)
O3—C4—C5—C6	−178.6 (8)	C76—C65—C69—C70	−1.2 (12)
C3—C4—C5—C6	0.5 (13)	C67—C68—C69—C65	−0.1 (13)
C4—C5—C6—C7	−0.5 (14)	C67—C68—C69—C70	179.3 (8)
C5—C6—C7—C2	−0.5 (13)	C65—C69—C70—C71	1.5 (15)
C3—C2—C7—C6	1.4 (11)	C68—C69—C70—C71	−178.0 (9)
C1—C2—C7—C6	−177.9 (7)	C69—C70—C71—C72	−0.1 (17)
Ba1—O4—C8—O5	9.4 (13)	C70—C71—C72—C73	−179.1 (10)
Ba1—O4—C8—C9	−167.8 (5)	C70—C71—C72—C76	−1.5 (14)
O4—C8—C9—C14	170.2 (7)	C76—C72—C73—C74	0.8 (14)
O5—C8—C9—C14	−7.2 (10)	C71—C72—C73—C74	178.4 (10)
O4—C8—C9—C10	−10.2 (10)	C72—C73—C74—C75	−1.6 (15)
O5—C8—C9—C10	172.3 (7)	C76—N8—C75—C74	0.6 (13)
C14—C9—C10—C11	−1.8 (10)	Ba2—N8—C75—C74	−155.3 (8)
C8—C9—C10—C11	178.6 (6)	C73—C74—C75—N8	0.9 (15)
C9—C10—C11—C12	−0.6 (11)	C75—N8—C76—C72	−1.5 (11)
C9—C10—C11—O6	177.9 (7)	Ba2—N8—C76—C72	154.9 (6)
O6—C11—C12—C13	−176.8 (7)	C75—N8—C76—C65	179.9 (6)
C10—C11—C12—C13	1.7 (12)	Ba2—N8—C76—C65	−23.7 (9)
C11—C12—C13—C14	−0.5 (12)	C73—C72—C76—N8	0.8 (12)
C12—C13—C14—C9	−1.9 (11)	C71—C72—C76—N8	−177.0 (7)
C10—C9—C14—C13	3.1 (10)	C73—C72—C76—C65	179.4 (7)
C8—C9—C14—C13	−177.4 (7)	C71—C72—C76—C65	1.7 (11)
C16—N1—C15—C19	2.7 (10)	C69—C65—C76—N8	178.4 (7)
Ba1—N1—C15—C19	−137.4 (6)	N7—C65—C76—N8	−1.5 (11)
C16—N1—C15—C26	−178.0 (7)	C69—C65—C76—C72	−0.3 (11)
Ba1—N1—C15—C26	41.8 (8)	N7—C65—C76—C72	179.8 (6)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3o···O8	0.82	1.87	2.682 (8)	168
O6—H6o···O11ⁱ	0.82	1.89	2.670 (8)	158
O9—H9o···O2ⁱⁱ	0.82	1.90	2.698 (7)	165
O12—H12o···O5	0.82	1.88	2.684 (8)	167
O1w—H1w1···O4w	0.83	2.37	2.809 (6)	114
O2w—H2w1···O2	0.85	1.94	2.760 (7)	161
O3w—H3w2···O2wⁱⁱ	0.84	2.17	2.804 (6)	133
O4w—H4w2···O8	0.85	1.94	2.787 (7)	175

Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z.

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Diaqua­bis(3-hydroxy­benzoato-κO)bis­(1,10-phenanthroline-κ2N,N′)barium(II)

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Diaquabis(3-hydroxybenzoato-κO)bis(1,10-phenanthroline-κ²N,N′)barium(II)