Octa­kis(μ₃-tert-butyl­thiol­ato)bis­(tert-butyl­thiol­ato)hexa­kis(1-methyl­pyrrolidin-2-one)-μ₆-sulfido-hexa­barium(II)

The title compound, [Ba₆(C₄H₉S)₁₀S(C₅H₉NO)₆], possessing twofold symmetry, contains a central μ₆-sulfido atom surrounded by six Ba atoms in an almost perfect octa­hedron. Of the six Ba atoms, two are seven-coordinate with an S₅O₂ donor set, while four are six-coordinate. Two of these have S₅O and two have S₆ donor sets. There are six 1-methyl-2-pyrrolidone donor mol­ecules, two each coordinated to two Ba atoms and one each coordinated to two other Ba atoms.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](C-C) = 0.017 Å
• Disorder in main residue
• R factor = 0.036
• wR factor = 0.082
• Data-to-parameter ratio = 27.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93

Author Response: Data was obtained using a SMART 1K CCD. This produces data out to d = 0.73. However the high angle data is not complete resulting a coverage of 0.93. This value rises to 0.999 if data is restricted to d > 0.8

PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         15

Author Response: This data set was obtained at room temperature. The t-butyl groups are disordered at this temperature and are thus refined isotropically.

PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        O1A

Author Response: This data set was obtained at room temperature. Thus the 1-methyl-2-pyrrolidone solvate molecules have large thermal factors leading to minor discrepancies between individual atoms.

PLAT732_ALERT_1_A Angle   Calc    109.5(9), Rep  109.50(10) ......       9.00 su-Rat
              C224 -C221 -C223    1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        S4A

Author Response: This data set was obtained at room temperature. Thus the 1-methyl-2-pyrrolidone solvate molecules have large thermal factors leading to minor discrepancies between individual atoms.

PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C5C

Author Response: This data set was obtained at room temperature. Thus the 1-methyl-2-pyrrolidone solvate molecules have large thermal factors leading to minor discrepancies between individual atoms.

PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        S4B

Author Response: This data set was obtained at room temperature. Thus the 1-methyl-2-pyrrolidone solvate molecules have large thermal factors leading to minor discrepancies between individual atoms.

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C1A
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C41
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C111
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C221
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H6AA   ..  H22G    ..       2.05 Ang.
PLAT731_ALERT_1_B Bond    Calc   1.521(18), Rep    1.521(3) ......       6.00 su-Rat
              C221 -C224    1.555   1.555
PLAT732_ALERT_1_B Angle   Calc    109.5(6), Rep  109.47(10) ......       6.00 su-Rat
              C122 -C121 -C123    1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_B Angle   Calc    109.4(7), Rep  109.46(10) ......       7.00 su-Rat
              C122 -C121 -C124    1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_B Angle   Calc    109.6(5), Rep  109.46(10) ......       5.00 su-Rat
              C123 -C121 -C124    1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_B Angle   Calc    109.5(8), Rep  109.48(10) ......       8.00 su-Rat
              C224 -C221 -C222    1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_B Angle   Calc    109.4(7), Rep  109.44(10) ......       7.00 su-Rat
              C223 -C221 -C222    1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT733_ALERT_1_B Torsion Calc  -44.17(17), Rep   -44.17(3) ......       5.67 su-Rat
              S11 -BA1 -S11 -BA3    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_B Torsion Calc   43.21(16), Rep    43.21(3) ......       5.33 su-Rat
              S21 -BA2 -S21 -BA3    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_B Torsion Calc  -45.81(14), Rep   -45.80(3) ......       4.67 su-Rat
              S21 -BA2 -S21 -BA4    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_B Torsion Calc   44.70(17), Rep    44.70(3) ......       5.67 su-Rat
              S12 -BA1 -S12 -BA3    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_B Torsion Calc  -42.51(15), Rep   -42.51(3) ......       5.00 su-Rat
              S22 -BA2 -S22 -BA3    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_B Torsion Calc   45.21(13), Rep    45.21(3) ......       4.33 su-Rat
              S22 -BA2 -S22 -BA4    2.656   1.555   1.555   2.656

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.498     0.609
            Tmin and Tmax expected:      0.420     0.609
            RR =      1.185
            Please check that your absorption correction is appropriate.
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.450
           From the CIF: _refine_ls_abs_structure_Flack_su    0.020
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.45
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.20
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.48 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    S     Ueq(max)/Ueq(min) ...       2.63 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.22 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O1B

Author Response: This data set was obtained at room temperature. Thus the 1-methyl-2-pyrrolidone solvate molecules have large thermal factors leading to minor discrepancies between individual atoms.

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O1C

Author Response: This data set was obtained at room temperature. Thus the 1-methyl-2-pyrrolidone solvate molecules have large thermal factors leading to minor discrepancies between individual atoms.

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C5A

Author Response: This data set was obtained at room temperature. Thus the 1-methyl-2-pyrrolidone solvate molecules have large thermal factors leading to minor discrepancies between individual atoms.

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C5B

Author Response: This data set was obtained at room temperature. Thus the 1-methyl-2-pyrrolidone solvate molecules have large thermal factors leading to minor discrepancies between individual atoms.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Ba1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Ba4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N2A
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N2C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1B
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C121
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C211
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         17
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C41    -   C44    ...       1.41 Ang.
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C4A    -   C5A    ...       1.39 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        446
            O1C -BA3 -S   -BA3   -41.20  0.60   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        447
            S12 -BA3 -S   -BA3    46.79  0.06   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        448
            S21 -BA3 -S   -BA3  -135.16  0.05   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        449
            S11 -BA3 -S   -BA3   -44.89  0.05   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        450
            S22 -BA3 -S   -BA3   136.30  0.06   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        451
            BA4 -BA3 -S   -BA3    90.54  0.07   2.656   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        452
            BA1 -BA3 -S   -BA3     0.02  0.01   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        453
            BA4 -BA3 -S   -BA3   -90.49  0.07   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        454
            BA2 -BA3 -S   -BA3  -179.98  0.01   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        488
            S4A -BA4 -S   -BA3   -10.10  1.50   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        497
            S4A -BA4 -S   -BA3   168.70  1.50   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        505
            S4B -BA4 -S   -BA4   -51.00  1.60   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        506
            S4A -BA4 -S   -BA4  -100.80  1.50   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        507
            S12 -BA4 -S   -BA4   134.22  0.05   2.656   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        508
            S21 -BA4 -S   -BA4   -46.12  0.06   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        509
            S11 -BA4 -S   -BA4  -136.21  0.06   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        510
            S22 -BA4 -S   -BA4    44.94  0.05   2.656   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        511
            BA3 -BA4 -S   -BA4    90.49  0.06   2.656   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        512
            BA3 -BA4 -S   -BA4   -90.74  0.09   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        513
            BA2 -BA4 -S   -BA4    -0.13  0.02   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        514
            BA1 -BA4 -S   -BA4   179.87  0.02   1.555   1.555   1.555   2.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        516
            S4A -BA4 -S   -BA1    79.30  1.50   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        525
            S4A -BA4 -S   -BA2  -100.70  1.50   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        569
            O1A -BA1 -S   -BA2    15.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        570
            O1A -BA1 -S   -BA2     4.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        571
            S11 -BA1 -S   -BA2    13.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        572
            S11 -BA1 -S   -BA2     5.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        573
            S12 -BA1 -S   -BA2     4.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        574
            S12 -BA1 -S   -BA2    14.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        575
            BA3 -BA1 -S   -BA2    17.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        576
            BA3 -BA1 -S   -BA2     1.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        577
            BA4 -BA1 -S   -BA2     8.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        578
            BA4 -BA1 -S   -BA2    10.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        615
            O1B -BA2 -S   -BA1     9.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        616
            O1B -BA2 -S   -BA1    10.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        617
            S22 -BA2 -S   -BA1     4.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        618
            S22 -BA2 -S   -BA1    15.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        619
            S21 -BA2 -S   -BA1     5.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        620
            S21 -BA2 -S   -BA1    13.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        621
            BA3 -BA2 -S   -BA1     1.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        622
            BA3 -BA2 -S   -BA1    17.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        623
            BA4 -BA2 -S   -BA1    10.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        624
            BA4 -BA2 -S   -BA1     8.00  0.00   2.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        896
            S   -BA4 -S4A -C41   160.00  1.20   1.555   1.555   1.555   1.555
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         26
PLAT731_ALERT_1_C Bond    Calc  4.4763(18), Rep   4.4763(7) ......       2.57 su-Rat
              BA1  -BA3     1.555   2.656
PLAT731_ALERT_1_C Bond    Calc  4.4763(18), Rep   4.4764(7) ......       2.57 su-Rat
              BA1  -BA3     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc  4.6049(18), Rep   4.6049(7) ......       2.57 su-Rat
              BA1  -BA4     1.555   2.656
PLAT731_ALERT_1_C Bond    Calc  4.6049(18), Rep   4.6050(7) ......       2.57 su-Rat
              BA1  -BA4     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc  4.5375(18), Rep   4.5374(7) ......       2.57 su-Rat
              BA2  -BA3     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc  4.5374(18), Rep   4.5375(7) ......       2.57 su-Rat
              BA2  -BA3     1.555   2.656
PLAT731_ALERT_1_C Bond    Calc  4.5762(18), Rep   4.5762(7) ......       2.57 su-Rat
              BA2  -BA4     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc  4.5762(18), Rep   4.5762(7) ......       2.57 su-Rat
              BA2  -BA4     1.555   2.656
PLAT731_ALERT_1_C Bond    Calc     1.57(3), Rep   1.567(12) ......       2.50 su-Rat
              C5C  -C6C     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.521(12), Rep    1.521(3) ......       4.00 su-Rat
              C121 -C122    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.520(8), Rep    1.521(3) ......       2.67 su-Rat
              C121 -C123    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.521(9), Rep    1.521(3) ......       3.00 su-Rat
              C121 -C124    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.522(10), Rep    1.521(3) ......       3.33 su-Rat
              C221 -C223    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.521(11), Rep    1.521(3) ......       3.67 su-Rat
              C221 -C222    1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    43.85(2), Rep    43.85(1) ......       2.50 su-Rat
              S    -BA1  -BA3     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    44.39(2), Rep    44.39(1) ......       2.22 su-Rat
              S    -BA1  -BA4     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    43.11(2), Rep    43.11(1) ......       2.22 su-Rat
              S    -BA2  -BA3     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    44.75(2), Rep    44.74(1) ......       2.22 su-Rat
              S    -BA2  -BA4     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    84.93(7), Rep    84.92(3) ......       2.33 su-Rat
              S21  -BA3  -S11     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    61.91(2), Rep    61.91(1) ......       2.22 su-Rat
              BA1  -BA3  -BA4     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    93.04(2), Rep    93.04(1) ......       2.86 su-Rat
              BA1  -BA3  -BA2     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    61.02(2), Rep    61.01(1) ......       2.22 su-Rat
              BA4  -BA3  -BA2     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    83.45(8), Rep    83.44(3) ......       2.67 su-Rat
              S21  -BA4  -S11     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    60.15(2), Rep    60.15(1) ......       2.50 su-Rat
              BA3  -BA4  -BA2     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    59.04(2), Rep    59.04(1) ......       2.22 su-Rat
              BA3  -BA4  -BA1     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT732_ALERT_1_C Angle   Calc    90.86(2), Rep    90.86(1) ......       2.86 su-Rat
              BA2  -BA4  -BA1     1.555   1.555   1.555

Author Response: These values arise from the least-squares refinement.

PLAT733_ALERT_1_C Torsion Calc    54.78(2), Rep    54.77(1) ......       2.50 su-Rat
              BA4 -BA1 -BA3 -S      2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -54.66(2), Rep   -54.66(1) ......       2.50 su-Rat
              BA4 -BA1 -BA3 -S      1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -54.78(2), Rep   -54.77(1) ......       2.50 su-Rat
              S   -BA1 -BA3 -BA4    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc   -54.78(2), Rep   -54.78(1) ......       2.50 su-Rat
              BA3 -BA1 -BA3 -BA4    2.656   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc  -109.43(3), Rep  -109.43(1) ......       2.14 su-Rat
              BA4 -BA1 -BA3 -BA4    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc    54.66(2), Rep    54.66(1) ......       2.50 su-Rat
              S   -BA1 -BA3 -BA4    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    54.66(2), Rep    54.66(1) ......       2.50 su-Rat
              BA3 -BA1 -BA3 -BA4    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   109.43(3), Rep   109.43(1) ......       2.14 su-Rat
              BA4 -BA1 -BA3 -BA4    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    54.78(2), Rep    54.77(1) ......       2.50 su-Rat
              BA4 -BA1 -BA3 -BA2    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -54.66(2), Rep   -54.66(1) ......       2.50 su-Rat
              BA4 -BA1 -BA3 -BA2    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    55.35(2), Rep    55.35(1) ......       2.50 su-Rat
              BA4 -BA2 -BA3 -S      1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -55.47(2), Rep   -55.47(1) ......       2.50 su-Rat
              BA4 -BA2 -BA3 -S      2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    55.47(2), Rep    55.47(1) ......       2.50 su-Rat
              S   -BA2 -BA3 -BA4    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc    55.47(2), Rep    55.47(1) ......       2.50 su-Rat
              BA3 -BA2 -BA3 -BA4    2.656   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc   110.83(3), Rep   110.82(1) ......       2.14 su-Rat
              BA4 -BA2 -BA3 -BA4    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc    55.35(2), Rep    55.35(1) ......       2.50 su-Rat
              BA4 -BA2 -BA3 -BA1    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -55.47(2), Rep   -55.47(1) ......       2.50 su-Rat
              BA4 -BA2 -BA3 -BA1    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -55.35(2), Rep   -55.35(1) ......       2.50 su-Rat
              S   -BA2 -BA3 -BA4    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -55.35(2), Rep   -55.35(1) ......       2.50 su-Rat
              BA3 -BA2 -BA3 -BA4    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc  -110.83(3), Rep  -110.82(1) ......       2.14 su-Rat
              BA4 -BA2 -BA3 -BA4    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc  139.80(11), Rep   139.77(4) ......       2.75 su-Rat
              S11 -BA3 -BA4 -S21    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc -139.80(11), Rep  -139.77(4) ......       2.75 su-Rat
              S21 -BA3 -BA4 -S11    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -54.82(3), Rep   -54.82(1) ......       2.50 su-Rat
              BA1 -BA3 -BA4 -BA3    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc    56.56(3), Rep    56.56(1) ......       2.50 su-Rat
              BA2 -BA3 -BA4 -BA3    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc   -54.96(3), Rep   -54.96(1) ......       2.14 su-Rat
              BA4 -BA3 -BA4 -BA2    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc  -111.38(2), Rep  -111.38(1) ......       2.86 su-Rat
              BA1 -BA3 -BA4 -BA2    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    56.42(3), Rep    56.42(1) ......       2.14 su-Rat
              BA4 -BA3 -BA4 -BA1    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   111.38(2), Rep   111.38(1) ......       2.86 su-Rat
              BA2 -BA3 -BA4 -BA1    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -53.00(2), Rep   -53.00(1) ......       2.50 su-Rat
              BA3 -BA2 -BA4 -S      1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    53.11(2), Rep    53.11(1) ......       2.50 su-Rat
              BA3 -BA2 -BA4 -S      2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -53.11(2), Rep   -53.11(1) ......       2.50 su-Rat
              S   -BA2 -BA4 -BA3    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc  -106.11(3), Rep  -106.11(1) ......       2.14 su-Rat
              BA3 -BA2 -BA4 -BA3    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc   -53.11(2), Rep   -53.11(1) ......       2.50 su-Rat
              BA4 -BA2 -BA4 -BA3    2.656   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc    53.00(2), Rep    53.00(1) ......       2.86 su-Rat
              S   -BA2 -BA4 -BA3    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   106.11(3), Rep   106.11(1) ......       2.14 su-Rat
              BA3 -BA2 -BA4 -BA3    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    53.00(2), Rep    53.00(1) ......       2.50 su-Rat
              BA4 -BA2 -BA4 -BA3    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -53.00(2), Rep   -53.00(1) ......       2.50 su-Rat
              BA3 -BA2 -BA4 -BA1    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    53.11(2), Rep    53.11(1) ......       2.50 su-Rat
              BA3 -BA2 -BA4 -BA1    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -53.99(2), Rep   -53.99(1) ......       2.50 su-Rat
              BA3 -BA1 -BA4 -S      2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    53.88(2), Rep    53.88(1) ......       2.86 su-Rat
              BA3 -BA1 -BA4 -S      1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    53.99(2), Rep    53.99(1) ......       2.50 su-Rat
              S   -BA1 -BA4 -BA3    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc   107.87(3), Rep   107.87(1) ......       2.31 su-Rat
              BA3 -BA1 -BA4 -BA3    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc    53.99(2), Rep    53.99(1) ......       2.50 su-Rat
              BA4 -BA1 -BA4 -BA3    2.656   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc   -53.88(2), Rep   -53.88(1) ......       2.86 su-Rat
              S   -BA1 -BA4 -BA3    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc  -107.87(3), Rep  -107.87(1) ......       2.31 su-Rat
              BA3 -BA1 -BA4 -BA3    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -53.88(2), Rep   -53.88(1) ......       2.86 su-Rat
              BA4 -BA1 -BA4 -BA3    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -53.99(2), Rep   -53.99(1) ......       2.50 su-Rat
              BA3 -BA1 -BA4 -BA2    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc    53.88(2), Rep    53.88(1) ......       2.86 su-Rat
              BA3 -BA1 -BA4 -BA2    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   44.61(16), Rep    44.61(4) ......       4.00 su-Rat
              S11 -BA1 -S11 -BA4    2.656   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc  -29.11(10), Rep   -29.11(4) ......       2.50 su-Rat
              S22 -BA3 -S12 -BA4    1.555   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc  -45.11(16), Rep   -45.10(4) ......       4.00 su-Rat
              S12 -BA1 -S12 -BA4    2.656   1.555   1.555   2.656
PLAT733_ALERT_1_C Torsion Calc   28.48(10), Rep    28.48(4) ......       2.50 su-Rat
              S12 -BA3 -S22 -BA4    1.555   1.555   1.555   2.656
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.20 Ratio
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.00 Deg.
              C214 -C211 -C216    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.10 Deg.
              C217 -C211 -C212    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.00 Deg.
              C215 -C211 -C213    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      21.40 Deg.
              S4A  -C41  -S4B     1.555   1.555   1.555

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           29.33
           From the CIF: _reflns_number_total              11503
           Count of symmetry unique reflns         7377
           Completeness (_total/calc)            155.93%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4126
           Fraction of Friedel pairs measured     0.559
           Are heavy atom types Z>Si present        yes

   4 ALERT level A = In general: serious problem
  20 ALERT level B = Potentially serious problem
 153 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

  92 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  31 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
  49 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL.

Octakis(µ₃-tert-butylthiolato)bis(tert-butylthiolato)hexakis(1- methylpyrrolidin-2-one)-µ₆-sulfido-hexabarium(II)

Crystal data

[Ba6(C4H9S)10S(C5H9NO)6]	F(000) = 2328
Mr = 2340.60	Dx = 1.482 Mg m^−3
Monoclinic, C2	Mo Kα radiation, λ = 0.71073 Å
a = 21.0316 (11) Å	Cell parameters from 7746 reflections
b = 21.7686 (11) Å	θ = 2.6–29.2°
c = 15.2669 (8) Å	µ = 2.48 mm^−1
β = 131.391 (1)°	T = 296 K
V = 5243.7 (5) Å^3	Chunk, clear
Z = 2	0.4 × 0.3 × 0.2 mm

Data collection

Bruker SMART 1K CCD area-detector diffractometer	11503 independent reflections
Radiation source: fine-focus sealed tube	9871 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
φ and ω scans	θmax = 29.3°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −27→25
Tmin = 0.498, Tmax = 0.609	k = −29→29
21162 measured reflections	l = −20→20

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.036	H-atom parameters constrained
wR(F^2) = 0.082	w = 1/[σ^2(Fo^2) + (0.029P)^2 + 14.7453P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.006
11503 reflections	Δρmax = 0.65 e Å^−3
416 parameters	Δρmin = −0.63 e Å^−3
43 restraints	Absolute structure: Flack (1983), 4126 Friedel pairs?
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.45 (2)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ba1	0.5000	0.07550 (8)	0.5000	0.0459 (2)
Ba2	0.5000	−0.22497 (8)	0.5000	0.04102 (18)
Ba3	0.625893 (16)	−0.07280 (8)	0.45870 (2)	0.04401 (7)
Ba4	0.342944 (16)	−0.07566 (8)	0.22212 (2)	0.04351 (7)
S	0.5000	−0.07433 (18)	0.5000	0.0357 (3)
S11	0.48132 (17)	0.02489 (13)	0.2883 (2)	0.0531 (6)
S21	0.48445 (16)	−0.17189 (13)	0.2870 (2)	0.0477 (6)
S12	0.69401 (17)	0.02129 (13)	0.6602 (3)	0.0541 (6)
S22	0.69087 (17)	−0.17457 (13)	0.6531 (2)	0.0517 (6)
S4A	0.2074 (3)	−0.0734 (5)	−0.0526 (3)	0.0938 (16)	0.810 (15)
S4B	0.2290 (13)	−0.1022 (14)	−0.0373 (15)	0.0938 (16)	0.190 (15)
O1A	0.4062 (5)	0.1789 (3)	0.4249 (8)	0.142 (3)
C1A	0.3823 (6)	0.2301 (4)	0.4107 (12)	0.102 (3)
N2A	0.3324 (7)	0.2611 (5)	0.3212 (12)	0.138 (4)
C3A	0.2818 (11)	0.2352 (8)	0.2105 (16)	0.202 (8)
H3AA	0.3081	0.1984	0.2129	0.303*
H3AB	0.2752	0.2639	0.1572	0.303*
H3AC	0.2272	0.2255	0.1848	0.303*
C4A	0.3127 (11)	0.3231 (7)	0.3301 (18)	0.156 (8)
H4AA	0.2678	0.3482	0.2725	0.187*
C5A	0.3790 (14)	0.3351 (7)	0.4483 (18)	0.169 (8)
H5AA	0.3579	0.3585	0.4785	0.203*
H5AB	0.4218	0.3596	0.4579	0.203*
C6A	0.4197 (9)	0.2742 (5)	0.5189 (14)	0.143 (5)
H6AA	0.4000	0.2631	0.5590	0.172*
H6AB	0.4811	0.2757	0.5740	0.172*
O1B	0.5597 (4)	−0.3248 (2)	0.6384 (5)	0.0873 (17)
C1B	0.5795 (6)	−0.3529 (4)	0.7227 (7)	0.079 (2)
N2B	0.6495 (5)	−0.3485 (4)	0.8277 (7)	0.092 (2)
C3B	0.7147 (7)	−0.3084 (5)	0.8620 (10)	0.122 (4)
H3BA	0.6945	−0.2814	0.7984	0.183*
H3BB	0.7618	−0.3317	0.8831	0.183*
H3BC	0.7324	−0.2846	0.9278	0.183*
C4B	0.6600 (7)	−0.3879 (5)	0.9140 (9)	0.099 (3)
H4BA	0.6779	−0.3644	0.9810	0.119*
H4BB	0.7010	−0.4203	0.9402	0.119*
C5B	0.5730 (8)	−0.4137 (6)	0.8474 (10)	0.130 (4)
H5BA	0.5452	−0.3939	0.8711	0.156*
H5BB	0.5759	−0.4575	0.8613	0.156*
C6B	0.5254 (8)	−0.4013 (5)	0.7202 (9)	0.111 (3)
H6BA	0.4690	−0.3856	0.6811	0.133*
H6BB	0.5205	−0.4383	0.6808	0.133*
O1C	0.7173 (3)	−0.0532 (2)	0.3931 (4)	0.0708 (14)
C1C	0.7583 (4)	−0.0239 (3)	0.3758 (6)	0.0598 (16)
N2C	0.7398 (4)	−0.0202 (3)	0.2739 (6)	0.0694 (16)
C3C	0.6653 (6)	−0.0475 (4)	0.1661 (7)	0.097 (3)
H3CA	0.6422	−0.0781	0.1836	0.146*
H3CB	0.6809	−0.0664	0.1257	0.146*
H3CC	0.6237	−0.0163	0.1177	0.146*
C4C	0.7918 (8)	0.0211 (6)	0.2726 (10)	0.099 (4)
H4CA	0.7623	0.0594	0.2349	0.118*
H4CB	0.8082	0.0032	0.2319	0.118*
C5C	0.8662 (9)	0.0311 (7)	0.3963 (13)	0.127 (5)
H5CA	0.8841	0.0737	0.4105	0.152*
H5CB	0.9130	0.0052	0.4207	0.152*
C6C	0.8354 (6)	0.0135 (5)	0.4625 (8)	0.092 (3)
H6CA	0.8781	−0.0102	0.5322	0.110*
H6CB	0.8220	0.0498	0.4844	0.110*
C111	0.4834 (4)	0.0819 (2)	0.2016 (5)	0.0628 (17)
C112	0.4393 (8)	0.0561 (6)	0.0808 (7)	0.099 (5)*	0.636 (14)
H11A	0.4394	0.0864	0.0352	0.149*	0.636 (14)
H11B	0.3819	0.0455	0.0430	0.149*	0.636 (14)
H11C	0.4687	0.0200	0.0879	0.149*	0.636 (14)
C113	0.5754 (4)	0.0958 (7)	0.2637 (11)	0.127 (7)*	0.636 (14)
H11D	0.5778	0.1257	0.2196	0.191*	0.636 (14)
H11E	0.6033	0.0588	0.2705	0.191*	0.636 (14)
H11F	0.6034	0.1118	0.3401	0.191*	0.636 (14)
C114	0.4391 (8)	0.1406 (5)	0.1900 (12)	0.125 (7)*	0.636 (14)
H11G	0.4396	0.1696	0.1432	0.188*	0.636 (14)
H11H	0.4682	0.1577	0.2661	0.188*	0.636 (14)
H11I	0.3816	0.1315	0.1535	0.188*	0.636 (14)
C115	0.3948 (6)	0.0890 (10)	0.0828 (10)	0.119 (12)*	0.364 (14)
H11J	0.3960	0.1187	0.0375	0.179*	0.364 (14)
H11K	0.3567	0.1025	0.0931	0.179*	0.364 (14)
H11L	0.3759	0.0502	0.0430	0.179*	0.364 (14)
C116	0.5437 (11)	0.0601 (10)	0.1853 (19)	0.095 (9)*	0.364 (14)
H11M	0.5444	0.0895	0.1390	0.142*	0.364 (14)
H11N	0.5250	0.0211	0.1463	0.142*	0.364 (14)
H11O	0.5997	0.0561	0.2601	0.142*	0.364 (14)
C117	0.5135 (13)	0.1434 (6)	0.2644 (18)	0.111 (10)*	0.364 (14)
H11P	0.5133	0.1733	0.2180	0.166*	0.364 (14)
H11Q	0.5699	0.1392	0.3386	0.166*	0.364 (14)
H11R	0.4762	0.1567	0.2764	0.166*	0.364 (14)
C121	0.7956 (3)	0.0548 (2)	0.7238 (4)	0.0576 (18)
C122	0.8516 (5)	0.0050 (3)	0.7356 (7)	0.089 (2)*
H12A	0.9053	0.0224	0.7684	0.134*
H12B	0.8247	−0.0118	0.6600	0.134*
H12C	0.8603	−0.0270	0.7859	0.134*
C123	0.8380 (6)	0.0811 (4)	0.8436 (5)	0.116 (4)*
H12D	0.8917	0.0987	0.8767	0.175*
H12E	0.8467	0.0489	0.8936	0.175*
H12F	0.8025	0.1123	0.8362	0.175*
C124	0.7825 (5)	0.1056 (3)	0.6448 (6)	0.091 (3)*
H12G	0.8363	0.1229	0.6781	0.137*
H12H	0.7471	0.1371	0.6374	0.137*
H12I	0.7557	0.0890	0.5692	0.137*
C211	0.4905 (3)	−0.19111 (16)	0.1752 (4)	0.0630 (17)
C212	0.5824 (4)	−0.2030 (6)	0.2338 (7)	0.076 (5)*	0.545 (16)
H21A	0.5853	−0.2150	0.1760	0.114*	0.545 (16)
H21B	0.6050	−0.2352	0.2904	0.114*	0.545 (16)
H21C	0.6149	−0.1662	0.2720	0.114*	0.545 (16)
C213	0.4562 (7)	−0.1378 (3)	0.0901 (7)	0.083 (5)*	0.545 (16)
H21D	0.4607	−0.1474	0.0330	0.125*	0.545 (16)
H21E	0.4884	−0.1014	0.1320	0.125*	0.545 (16)
H21F	0.3978	−0.1310	0.0518	0.125*	0.545 (16)
C214	0.4381 (7)	−0.2484 (4)	0.1094 (8)	0.114 (7)*	0.545 (16)
H21G	0.4447	−0.2601	0.0552	0.171*	0.545 (16)
H21H	0.3795	−0.2399	0.0677	0.171*	0.545 (16)
H21I	0.4571	−0.2812	0.1638	0.171*	0.545 (16)
C215	0.5140 (10)	−0.1339 (3)	0.1446 (10)	0.139 (11)*	0.455 (16)
H21J	0.5201	−0.1444	0.0895	0.209*	0.455 (16)
H21K	0.5664	−0.1176	0.2141	0.209*	0.455 (16)
H21L	0.4701	−0.1037	0.1110	0.209*	0.455 (16)
C216	0.4050 (5)	−0.2150 (7)	0.0664 (6)	0.062 (5)*	0.455 (16)
H21M	0.4092	−0.2277	0.0102	0.094*	0.455 (16)
H21N	0.3634	−0.1830	0.0336	0.094*	0.455 (16)
H21O	0.3884	−0.2494	0.0867	0.094*	0.455 (16)
C217	0.5577 (8)	−0.2403 (5)	0.2223 (8)	0.126 (10)*	0.455 (16)
H21P	0.5602	−0.2508	0.1636	0.189*	0.455 (16)
H21Q	0.5434	−0.2761	0.2429	0.189*	0.455 (16)
H21R	0.6118	−0.2250	0.2902	0.189*	0.455 (16)
C221	0.7708 (4)	−0.2230 (3)	0.6699 (6)	0.079 (3)
C222	0.7307 (6)	−0.2846 (4)	0.6111 (7)	0.131 (4)*
H22A	0.7714	−0.3100	0.6186	0.196*
H22B	0.6826	−0.2782	0.5299	0.196*
H22C	0.7127	−0.3046	0.6477	0.196*
C223	0.8474 (6)	−0.2333 (5)	0.7984 (6)	0.123 (4)*
H22D	0.8881	−0.2584	0.8054	0.184*
H22E	0.8299	−0.2536	0.8353	0.184*
H22F	0.8727	−0.1944	0.8357	0.184*
C224	0.7987 (7)	−0.1912 (5)	0.6114 (9)	0.158 (5)*
H22G	0.8397	−0.2163	0.6192	0.236*
H22H	0.8234	−0.1521	0.6479	0.236*
H22I	0.7504	−0.1852	0.5301	0.236*
C41	0.1128 (5)	−0.1138 (4)	−0.0998 (7)	0.079 (2)
C42	0.0878 (6)	−0.0899 (5)	−0.0344 (8)	0.119 (4)*
H42A	0.0311	−0.1029	−0.0727	0.179*
H42B	0.0902	−0.0458	−0.0324	0.179*
H42C	0.1259	−0.1056	0.0440	0.179*
C43	0.0439 (7)	−0.0968 (5)	−0.2241 (9)	0.132 (4)*
H43A	−0.0065	−0.1193	−0.2554	0.198*
H43B	0.0608	−0.1066	−0.2675	0.198*
H43C	0.0329	−0.0536	−0.2297	0.198*
C44	0.1182 (11)	−0.1784 (7)	−0.0929 (15)	0.188 (7)*
H44A	0.0738	−0.1965	−0.0990	0.282*
H44B	0.1722	−0.1888	−0.0189	0.282*
H44C	0.1152	−0.1936	−0.1546	0.282*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.0555 (6)	0.0363 (3)	0.0483 (5)	0.000	0.0354 (5)	0.000
Ba2	0.0501 (5)	0.0379 (3)	0.0444 (5)	0.000	0.0352 (5)	0.000
Ba3	0.04426 (13)	0.04951 (14)	0.04892 (15)	−0.0021 (3)	0.03535 (12)	0.0023 (3)
Ba4	0.04080 (13)	0.04974 (14)	0.03884 (13)	−0.0013 (3)	0.02584 (11)	−0.0003 (3)
S	0.0369 (6)	0.0376 (6)	0.0375 (7)	0.000	0.0267 (6)	0.000
S11	0.0632 (18)	0.0485 (11)	0.0559 (17)	−0.0072 (11)	0.0429 (16)	0.0029 (11)
S21	0.0561 (16)	0.0526 (11)	0.0452 (15)	−0.0046 (10)	0.0380 (14)	−0.0012 (10)
S12	0.0454 (14)	0.0571 (12)	0.0591 (16)	−0.0071 (10)	0.0343 (13)	−0.0003 (11)
S22	0.0498 (15)	0.0550 (11)	0.0601 (17)	0.0095 (10)	0.0405 (14)	0.0064 (11)
S4A	0.0522 (18)	0.159 (5)	0.0440 (11)	0.005 (3)	0.0206 (13)	0.025 (3)
S4B	0.0522 (18)	0.159 (5)	0.0440 (11)	0.005 (3)	0.0206 (13)	0.025 (3)
O1A	0.114 (5)	0.055 (3)	0.238 (10)	0.031 (3)	0.109 (7)	0.024 (5)
C1A	0.077 (6)	0.070 (5)	0.171 (11)	0.018 (4)	0.087 (7)	0.035 (6)
N2A	0.088 (6)	0.116 (8)	0.174 (11)	0.004 (6)	0.072 (8)	0.025 (8)
C3A	0.157 (15)	0.195 (18)	0.155 (16)	−0.044 (13)	0.061 (13)	−0.008 (13)
C4A	0.116 (12)	0.091 (9)	0.21 (2)	0.059 (9)	0.087 (13)	0.044 (12)
C5A	0.23 (2)	0.087 (9)	0.25 (2)	0.056 (11)	0.179 (19)	0.030 (13)
C6A	0.194 (14)	0.095 (8)	0.233 (16)	0.022 (8)	0.180 (14)	0.009 (9)
O1B	0.140 (5)	0.060 (3)	0.075 (4)	0.023 (3)	0.077 (4)	0.022 (3)
C1B	0.100 (6)	0.063 (4)	0.055 (5)	0.024 (4)	0.044 (5)	0.003 (4)
N2B	0.109 (6)	0.087 (5)	0.100 (6)	0.004 (4)	0.077 (5)	0.013 (4)
C3B	0.107 (8)	0.134 (9)	0.126 (9)	−0.039 (7)	0.077 (8)	−0.013 (8)
C4B	0.126 (9)	0.097 (6)	0.087 (6)	0.015 (6)	0.075 (7)	0.029 (5)
C5B	0.152 (12)	0.114 (9)	0.115 (9)	−0.022 (8)	0.085 (9)	0.018 (7)
C6B	0.145 (10)	0.103 (7)	0.100 (8)	−0.001 (7)	0.088 (8)	0.013 (6)
O1C	0.075 (3)	0.086 (4)	0.079 (3)	−0.007 (2)	0.062 (3)	0.005 (2)
C1C	0.068 (4)	0.064 (4)	0.068 (4)	0.010 (3)	0.053 (4)	0.011 (3)
N2C	0.088 (4)	0.073 (4)	0.077 (4)	−0.001 (3)	0.067 (4)	0.007 (3)
C3C	0.093 (6)	0.126 (8)	0.071 (5)	−0.004 (5)	0.053 (5)	0.008 (5)
C4C	0.129 (9)	0.107 (8)	0.108 (8)	−0.046 (7)	0.099 (8)	−0.020 (6)
C5C	0.145 (13)	0.146 (12)	0.164 (14)	−0.034 (10)	0.134 (13)	−0.001 (11)
C6C	0.104 (7)	0.110 (7)	0.081 (6)	−0.037 (6)	0.070 (6)	−0.024 (5)
C111	0.067 (4)	0.063 (4)	0.049 (4)	0.007 (3)	0.035 (4)	0.016 (3)
C121	0.054 (4)	0.061 (4)	0.058 (4)	−0.025 (3)	0.037 (4)	−0.019 (3)
C211	0.076 (5)	0.069 (4)	0.057 (4)	−0.015 (4)	0.049 (4)	−0.012 (3)
C221	0.093 (7)	0.079 (5)	0.098 (7)	0.013 (5)	0.077 (6)	0.002 (5)
C41	0.081 (5)	0.061 (4)	0.077 (5)	0.000 (4)	0.045 (5)	−0.003 (4)

Geometric parameters (Å, º)

Ba1—O1A	2.699 (6)	C5C—C6C	1.567 (12)
Ba1—O1A^i	2.699 (6)	C5C—H5CA	0.9700
Ba1—S11^i	3.184 (3)	C5C—H5CB	0.9700
Ba1—S11	3.184 (3)	C6C—H6CA	0.9700
Ba1—S	3.262 (4)	C6C—H6CB	0.9700
Ba1—S12	3.290 (3)	C111—C113	1.521 (3)
Ba1—S12^i	3.290 (3)	C111—C112	1.521 (3)
Ba1—Ba3^i	4.4763 (7)	C111—C114	1.521 (3)
Ba1—Ba3	4.4764 (7)	C111—C117	1.521 (3)
Ba1—Ba4^i	4.6049 (7)	C111—C115	1.521 (3)
Ba1—Ba4	4.6050 (7)	C111—C116	1.521 (3)
Ba2—O1B^i	2.694 (5)	C112—H11A	0.9600
Ba2—O1B	2.694 (5)	C112—H11B	0.9600
Ba2—S22	3.221 (3)	C112—H11C	0.9600
Ba2—S22^i	3.221 (3)	C113—H11D	0.9600
Ba2—S21	3.258 (2)	C113—H11E	0.9600
Ba2—S21^i	3.258 (2)	C113—H11F	0.9600
Ba2—S	3.279 (4)	C114—H11G	0.9600
Ba2—Ba3	4.5374 (7)	C114—H11H	0.9600
Ba2—Ba3^i	4.5375 (7)	C114—H11I	0.9600
Ba2—Ba4	4.5762 (7)	C115—H11J	0.9600
Ba2—Ba4^i	4.5762 (7)	C115—H11K	0.9600
Ba3—O1C	2.727 (4)	C115—H11L	0.9600
Ba3—S	3.1011 (3)	C116—H11M	0.9600
Ba3—S12	3.144 (3)	C116—H11N	0.9600
Ba3—S21	3.172 (2)	C116—H11O	0.9600
Ba3—S11	3.174 (3)	C117—H11P	0.9600
Ba3—S22	3.197 (3)	C117—H11Q	0.9600
Ba3—Ba4^i	4.4671 (4)	C117—H11R	0.9600
Ba3—Ba4	4.4765 (4)	C121—C122	1.521 (3)
Ba4—S4B	3.036 (18)	C121—C123	1.521 (3)
Ba4—S4A	3.148 (4)	C121—C124	1.521 (3)
Ba4—S12^i	3.183 (3)	C122—H12A	0.9600
Ba4—S21	3.214 (2)	C122—H12B	0.9600
Ba4—S	3.2215 (3)	C122—H12C	0.9600
Ba4—S11	3.224 (2)	C123—H12D	0.9600
Ba4—S22^i	3.250 (2)	C123—H12E	0.9600
Ba4—Ba3^i	4.4670 (4)	C123—H12F	0.9600
S—Ba3^i	3.1011 (3)	C124—H12G	0.9600
S—Ba4^i	3.2215 (3)	C124—H12H	0.9600
S11—C111	1.835 (5)	C124—H12I	0.9600
S21—C211	1.842 (5)	C211—C214	1.521 (3)
S12—C121	1.815 (5)	C211—C215	1.521 (3)
S12—Ba4^i	3.183 (3)	C211—C217	1.521 (3)
S22—C221	1.853 (6)	C211—C216	1.521 (3)
S22—Ba4^i	3.250 (2)	C211—C212	1.521 (3)
S4A—C41	1.832 (9)	C211—C213	1.522 (3)
S4B—C41	1.96 (2)	C212—H21A	0.9600
O1A—C1A	1.182 (10)	C212—H21B	0.9600
C1A—N2A	1.235 (14)	C212—H21C	0.9600
C1A—C6A	1.597 (17)	C213—H21D	0.9600
N2A—C3A	1.388 (18)	C213—H21E	0.9600
N2A—C4A	1.445 (17)	C213—H21F	0.9600
C3A—H3AA	0.9600	C214—H21G	0.9600
C3A—H3AB	0.9600	C214—H21H	0.9600
C3A—H3AC	0.9600	C214—H21I	0.9600
C4A—C5A	1.39 (2)	C215—H21J	0.9600
C4A—H4AA	0.9300	C215—H21K	0.9600
C5A—C6A	1.559 (19)	C215—H21L	0.9600
C5A—H5AA	0.9700	C216—H21M	0.9600
C5A—H5AB	0.9700	C216—H21N	0.9600
C6A—H6AA	0.9700	C216—H21O	0.9600
C6A—H6AB	0.9700	C217—H21P	0.9600
O1B—C1B	1.222 (9)	C217—H21Q	0.9600
C1B—N2B	1.275 (10)	C217—H21R	0.9600
C1B—C6B	1.534 (13)	C221—C224	1.521 (3)
N2B—C3B	1.402 (11)	C221—C223	1.521 (3)
N2B—C4B	1.462 (10)	C221—C222	1.521 (3)
C3B—H3BA	0.9600	C222—H22A	0.9600
C3B—H3BB	0.9600	C222—H22B	0.9600
C3B—H3BC	0.9600	C222—H22C	0.9600
C4B—C5B	1.495 (15)	C223—H22D	0.9600
C4B—H4BA	0.9700	C223—H22E	0.9600
C4B—H4BB	0.9700	C223—H22F	0.9600
C5B—C6B	1.508 (14)	C224—H22G	0.9600
C5B—H5BA	0.9700	C224—H22H	0.9600
C5B—H5BB	0.9700	C224—H22I	0.9600
C6B—H6BA	0.9700	C41—C44	1.408 (16)
C6B—H6BB	0.9700	C41—C43	1.484 (13)
O1C—C1C	1.233 (7)	C41—C42	1.498 (12)
C1C—N2C	1.333 (8)	C42—H42A	0.9600
C1C—C6C	1.484 (11)	C42—H42B	0.9600
N2C—C4C	1.426 (10)	C42—H42C	0.9600
N2C—C3C	1.452 (10)	C43—H43A	0.9600
C3C—H3CA	0.9600	C43—H43B	0.9600
C3C—H3CB	0.9600	C43—H43C	0.9600
C3C—H3CC	0.9600	C44—H44A	0.9601
C4C—C5C	1.467 (17)	C44—H44B	0.9600
C4C—H4CA	0.9700	C44—H44C	0.9602
C4C—H4CB	0.9700
O1A—Ba1—O1A^i	66.9 (3)	N2A—C4A—H4AA	129.4
O1A—Ba1—S11^i	106.6 (2)	C4A—C5A—C6A	110.9 (14)
O1A^i—Ba1—S11^i	107.0 (2)	C4A—C5A—H5AA	109.5
O1A—Ba1—S11	107.0 (2)	C6A—C5A—H5AA	109.5
O1A^i—Ba1—S11	106.6 (2)	C4A—C5A—H5AB	109.5
S11^i—Ba1—S11	139.51 (8)	C6A—C5A—H5AB	109.5
O1A—Ba1—S	146.53 (16)	H5AA—C5A—H5AB	108.0
O1A^i—Ba1—S	146.53 (16)	C5A—C6A—C1A	97.3 (12)
S11^i—Ba1—S	69.76 (4)	C5A—C6A—H6AA	112.3
S11—Ba1—S	69.75 (4)	C1A—C6A—H6AA	112.3
O1A—Ba1—S12	144.47 (17)	C5A—C6A—H6AB	112.3
O1A^i—Ba1—S12	77.56 (16)	C1A—C6A—H6AB	112.3
S11^i—Ba1—S12	82.02 (7)	H6AA—C6A—H6AB	109.9
S11—Ba1—S12	83.72 (7)	C1B—O1B—Ba2	152.5 (5)
S—Ba1—S12	68.98 (4)	O1B—C1B—N2B	126.3 (10)
O1A—Ba1—S12^i	77.55 (16)	O1B—C1B—C6B	126.0 (9)
O1A^i—Ba1—S12^i	144.47 (17)	N2B—C1B—C6B	107.7 (8)
S11^i—Ba1—S12^i	83.72 (7)	C1B—N2B—C3B	123.2 (9)
S11—Ba1—S12^i	82.02 (7)	C1B—N2B—C4B	116.7 (9)
S—Ba1—S12^i	68.99 (4)	C3B—N2B—C4B	120.1 (9)
S12—Ba1—S12^i	137.97 (8)	N2B—C3B—H3BA	109.5
O1A—Ba1—Ba3^i	109.10 (17)	N2B—C3B—H3BB	109.5
O1A^i—Ba1—Ba3^i	151.2 (2)	H3BA—C3B—H3BB	109.5
S11^i—Ba1—Ba3^i	45.16 (5)	N2B—C3B—H3BC	109.5
S11—Ba1—Ba3^i	101.89 (4)	H3BA—C3B—H3BC	109.5
S—Ba1—Ba3^i	43.847 (8)	H3BB—C3B—H3BC	109.5
S12—Ba1—Ba3^i	101.24 (4)	N2B—C4B—C5B	102.7 (8)
S12^i—Ba1—Ba3^i	44.59 (5)	N2B—C4B—H4BA	111.2
O1A—Ba1—Ba3	151.2 (2)	C5B—C4B—H4BA	111.2
O1A^i—Ba1—Ba3	109.10 (17)	N2B—C4B—H4BB	111.2
S11^i—Ba1—Ba3	101.89 (4)	C5B—C4B—H4BB	111.2
S11—Ba1—Ba3	45.16 (5)	H4BA—C4B—H4BB	109.1
S—Ba1—Ba3	43.846 (8)	C4B—C5B—C6B	106.3 (9)
S12—Ba1—Ba3	44.59 (5)	C4B—C5B—H5BA	110.5
S12^i—Ba1—Ba3	101.24 (4)	C6B—C5B—H5BA	110.5
Ba3^i—Ba1—Ba3	87.693 (17)	C4B—C5B—H5BB	110.5
O1A—Ba1—Ba4^i	149.9 (2)	C6B—C5B—H5BB	110.5
O1A^i—Ba1—Ba4^i	109.09 (19)	H5BA—C5B—H5BB	108.7
S11^i—Ba1—Ba4^i	44.40 (4)	C5B—C6B—C1B	103.9 (9)
S11—Ba1—Ba4^i	102.70 (5)	C5B—C6B—H6BA	111.0
S—Ba1—Ba4^i	44.391 (9)	C1B—C6B—H6BA	111.0
S12—Ba1—Ba4^i	43.72 (4)	C5B—C6B—H6BB	111.0
S12^i—Ba1—Ba4^i	102.13 (5)	C1B—C6B—H6BB	111.0
Ba3^i—Ba1—Ba4^i	59.047 (10)	H6BA—C6B—H6BB	109.0
Ba3—Ba1—Ba4^i	58.911 (10)	C1C—O1C—Ba3	157.3 (4)
O1A—Ba1—Ba4	109.09 (19)	O1C—C1C—N2C	125.0 (7)
O1A^i—Ba1—Ba4	149.9 (2)	O1C—C1C—C6C	126.8 (7)
S11^i—Ba1—Ba4	102.70 (5)	N2C—C1C—C6C	108.2 (6)
S11—Ba1—Ba4	44.40 (4)	C1C—N2C—C4C	114.7 (7)
S—Ba1—Ba4	44.391 (9)	C1C—N2C—C3C	124.3 (6)
S12—Ba1—Ba4	102.13 (5)	C4C—N2C—C3C	120.3 (7)
S12^i—Ba1—Ba4	43.72 (4)	N2C—C3C—H3CA	109.5
Ba3^i—Ba1—Ba4	58.910 (10)	N2C—C3C—H3CB	109.5
Ba3—Ba1—Ba4	59.047 (10)	H3CA—C3C—H3CB	109.5
Ba4^i—Ba1—Ba4	88.782 (18)	N2C—C3C—H3CC	109.5
O1B^i—Ba2—O1B	72.4 (2)	H3CA—C3C—H3CC	109.5
O1B^i—Ba2—S22	123.71 (15)	H3CB—C3C—H3CC	109.5
O1B—Ba2—S22	89.69 (15)	N2C—C4C—C5C	104.5 (8)
O1B^i—Ba2—S22^i	89.69 (15)	N2C—C4C—H4CA	110.8
O1B—Ba2—S22^i	123.71 (15)	C5C—C4C—H4CA	110.8
S22—Ba2—S22^i	140.17 (8)	N2C—C4C—H4CB	110.8
O1B^i—Ba2—S21	79.41 (12)	C5C—C4C—H4CB	110.8
O1B—Ba2—S21	139.12 (13)	H4CA—C4C—H4CB	108.9
S22—Ba2—S21	81.82 (6)	C4C—C5C—C6C	104.5 (9)
S22^i—Ba2—S21	84.30 (6)	C4C—C5C—H5CA	110.9
O1B^i—Ba2—S21^i	139.12 (13)	C6C—C5C—H5CA	110.9
O1B—Ba2—S21^i	79.41 (12)	C4C—C5C—H5CB	110.9
S22—Ba2—S21^i	84.30 (6)	C6C—C5C—H5CB	110.9
S22^i—Ba2—S21^i	81.82 (6)	H5CA—C5C—H5CB	108.9
S21—Ba2—S21^i	138.45 (8)	C1C—C6C—C5C	103.4 (8)
O1B^i—Ba2—S	143.79 (12)	C1C—C6C—H6CA	111.1
O1B—Ba2—S	143.79 (12)	C5C—C6C—H6CA	111.1
S22—Ba2—S	70.09 (4)	C1C—C6C—H6CB	111.1
S22^i—Ba2—S	70.08 (4)	C5C—C6C—H6CB	111.1
S21—Ba2—S	69.23 (4)	H6CA—C6C—H6CB	109.0
S21^i—Ba2—S	69.23 (4)	C113—C111—C112	109.49 (10)
O1B^i—Ba2—Ba3	119.50 (12)	C113—C111—C114	109.47 (10)
O1B—Ba2—Ba3	133.29 (15)	C112—C111—C114	109.47 (10)
S22—Ba2—Ba3	44.79 (4)	C113—C111—C117	66.6 (7)
S22^i—Ba2—Ba3	102.26 (4)	C112—C111—C117	139.1 (10)
S21—Ba2—Ba3	44.35 (4)	C114—C111—C117	45.6 (7)
S21^i—Ba2—Ba3	101.37 (4)	C113—C111—C115	140.6 (10)
S—Ba2—Ba3	43.111 (9)	C112—C111—C115	46.2 (7)
O1B^i—Ba2—Ba3^i	133.29 (15)	C114—C111—C115	66.6 (7)
O1B—Ba2—Ba3^i	119.50 (12)	C117—C111—C115	109.45 (10)
S22—Ba2—Ba3^i	102.26 (4)	C113—C111—C116	46.2 (7)
S22^i—Ba2—Ba3^i	44.79 (4)	C112—C111—C116	66.0 (8)
S21—Ba2—Ba3^i	101.37 (4)	C114—C111—C116	139.0 (10)
S21^i—Ba2—Ba3^i	44.35 (4)	C117—C111—C116	109.44 (10)
S—Ba2—Ba3^i	43.110 (9)	C115—C111—C116	109.44 (10)
Ba3—Ba2—Ba3^i	86.220 (17)	C113—C111—S11	108.3 (6)
O1B^i—Ba2—Ba4	99.76 (13)	C112—C111—S11	109.8 (6)
O1B—Ba2—Ba4	167.58 (15)	C114—C111—S11	110.3 (6)
S22—Ba2—Ba4	102.71 (5)	C117—C111—S11	109.8 (9)
S22^i—Ba2—Ba4	45.26 (4)	C115—C111—S11	109.5 (9)
S21—Ba2—Ba4	44.61 (4)	C116—C111—S11	109.1 (9)
S21^i—Ba2—Ba4	102.01 (4)	C111—C112—H11A	109.5
S—Ba2—Ba4	44.745 (9)	C111—C112—H11B	109.5
Ba3—Ba2—Ba4	58.836 (10)	H11A—C112—H11B	109.5
Ba3^i—Ba2—Ba4	58.699 (10)	C111—C112—H11C	109.5
O1B^i—Ba2—Ba4^i	167.59 (15)	H11A—C112—H11C	109.5
O1B—Ba2—Ba4^i	99.76 (13)	H11B—C112—H11C	109.5
S22—Ba2—Ba4^i	45.26 (4)	C111—C113—H11D	109.5
S22^i—Ba2—Ba4^i	102.71 (5)	C111—C113—H11E	109.5
S21—Ba2—Ba4^i	102.01 (4)	H11D—C113—H11E	109.5
S21^i—Ba2—Ba4^i	44.61 (4)	C111—C113—H11F	109.5
S—Ba2—Ba4^i	44.744 (9)	H11D—C113—H11F	109.5
Ba3—Ba2—Ba4^i	58.700 (10)	H11E—C113—H11F	109.5
Ba3^i—Ba2—Ba4^i	58.834 (10)	C111—C114—H11G	109.5
Ba4—Ba2—Ba4^i	89.489 (18)	C111—C114—H11H	109.5
O1C—Ba3—S	168.81 (12)	H11G—C114—H11H	109.5
O1C—Ba3—S12	106.37 (11)	C111—C114—H11I	109.5
S—Ba3—S12	72.90 (6)	H11G—C114—H11I	109.5
O1C—Ba3—S21	107.85 (11)	H11H—C114—H11I	109.5
S—Ba3—S21	72.58 (6)	C111—C115—H11J	109.5
S12—Ba3—S21	145.42 (6)	C111—C115—H11K	109.5
O1C—Ba3—S11	96.89 (11)	H11J—C115—H11K	109.5
S—Ba3—S11	71.94 (6)	C111—C115—H11L	109.5
S12—Ba3—S11	86.29 (7)	H11J—C115—H11L	109.5
S21—Ba3—S11	84.92 (3)	H11K—C115—H11L	109.5
O1C—Ba3—S22	118.50 (11)	C111—C116—H11M	109.5
S—Ba3—S22	72.68 (6)	C111—C116—H11N	109.5
S12—Ba3—S22	84.53 (4)	H11M—C116—H11N	109.5
S21—Ba3—S22	83.55 (7)	C111—C116—H11O	109.5
S11—Ba3—S22	144.59 (6)	H11M—C116—H11O	109.5
O1C—Ba3—Ba4^i	140.60 (10)	H11N—C116—H11O	109.5
S—Ba3—Ba4^i	46.151 (5)	C111—C117—H11P	109.5
S12—Ba3—Ba4^i	45.44 (5)	C111—C117—H11Q	109.5
S21—Ba3—Ba4^i	105.85 (4)	H11P—C117—H11Q	109.5
S11—Ba3—Ba4^i	105.88 (5)	C111—C117—H11R	109.5
S22—Ba3—Ba4^i	46.64 (4)	H11P—C117—H11R	109.5
O1C—Ba3—Ba1	124.44 (10)	H11Q—C117—H11R	109.5
S—Ba3—Ba1	46.77 (7)	C122—C121—C123	109.47 (10)
S12—Ba3—Ba1	47.28 (5)	C122—C121—C124	109.46 (10)
S21—Ba3—Ba1	106.74 (4)	C123—C121—C124	109.46 (10)
S11—Ba3—Ba1	45.33 (5)	C122—C121—S12	108.9 (4)
S22—Ba3—Ba1	107.38 (4)	C123—C121—S12	110.0 (4)
Ba4^i—Ba3—Ba1	61.980 (9)	C124—C121—S12	109.6 (4)
O1C—Ba3—Ba4	126.16 (10)	C121—C122—H12A	109.5
S—Ba3—Ba4	46.026 (6)	C121—C122—H12B	109.5
S12—Ba3—Ba4	107.53 (5)	H12A—C122—H12B	109.5
S21—Ba3—Ba4	45.88 (4)	C121—C122—H12C	109.5
S11—Ba3—Ba4	46.06 (4)	H12A—C122—H12C	109.5
S22—Ba3—Ba4	105.29 (5)	H12B—C122—H12C	109.5
Ba4^i—Ba3—Ba4	92.171 (7)	C121—C123—H12D	109.5
Ba1—Ba3—Ba4	61.909 (9)	C121—C123—H12E	109.5
O1C—Ba3—Ba2	141.59 (10)	H12D—C123—H12E	109.5
S—Ba3—Ba2	46.28 (7)	C121—C123—H12F	109.5
S12—Ba3—Ba2	105.66 (5)	H12D—C123—H12F	109.5
S21—Ba3—Ba2	45.89 (4)	H12E—C123—H12F	109.5
S11—Ba3—Ba2	105.80 (4)	C121—C124—H12G	109.5
S22—Ba3—Ba2	45.22 (5)	C121—C124—H12H	109.5
Ba4^i—Ba3—Ba2	61.084 (9)	H12G—C124—H12H	109.5
Ba1—Ba3—Ba2	93.044 (7)	C121—C124—H12I	109.5
Ba4—Ba3—Ba2	61.014 (9)	H12G—C124—H12I	109.5
S4B—Ba4—S4A	13.2 (5)	H12H—C124—H12I	109.5
S4B—Ba4—S12^i	125.9 (6)	C214—C211—C215	135.1 (3)
S4A—Ba4—S12^i	113.43 (18)	C214—C211—C217	77.1 (5)
S4B—Ba4—S21	92.8 (6)	C215—C211—C217	109.48 (9)
S4A—Ba4—S21	105.00 (17)	C214—C211—C216	35.0 (5)
S12^i—Ba4—S21	141.29 (7)	C215—C211—C216	109.47 (9)
S4B—Ba4—S	163.2 (5)	C217—C211—C216	109.45 (9)
S4A—Ba4—S	172.37 (7)	C214—C211—C212	109.49 (9)
S12^i—Ba4—S	70.81 (7)	C215—C211—C212	77.1 (5)
S21—Ba4—S	70.48 (6)	C217—C211—C212	35.1 (5)
S4B—Ba4—S11	108.0 (4)	C216—C211—C212	135.2 (3)
S4A—Ba4—S11	103.96 (12)	C214—C211—C213	109.49 (9)
S12^i—Ba4—S11	83.09 (7)	C215—C211—C213	35.0 (5)
S21—Ba4—S11	83.44 (3)	C217—C211—C213	135.2 (3)
S—Ba4—S11	69.77 (7)	C216—C211—C213	77.1 (5)
S4B—Ba4—S22^i	110.4 (5)	C212—C211—C213	109.44 (9)
S4A—Ba4—S22^i	115.80 (12)	C214—C211—S21	109.51 (8)
S12^i—Ba4—S22^i	83.03 (3)	C215—C211—S21	109.49 (8)
S21—Ba4—S22^i	84.53 (6)	C217—C211—S21	109.47 (8)
S—Ba4—S22^i	70.44 (7)	C216—C211—S21	109.46 (8)
S11—Ba4—S22^i	140.19 (7)	C212—C211—S21	109.47 (8)
S4B—Ba4—Ba3^i	147.8 (4)	C213—C211—S21	109.44 (8)
S4A—Ba4—Ba3^i	143.49 (8)	C211—C212—H21A	109.5
S12^i—Ba4—Ba3^i	44.73 (5)	C211—C212—H21B	109.5
S21—Ba4—Ba3^i	103.59 (4)	H21A—C212—H21B	109.5
S—Ba4—Ba3^i	43.965 (6)	C211—C212—H21C	109.5
S11—Ba4—Ba3^i	101.41 (5)	H21A—C212—H21C	109.5
S22^i—Ba4—Ba3^i	45.65 (4)	H21B—C212—H21C	109.5
S4B—Ba4—Ba3	122.5 (4)	C211—C213—H21D	109.5
S4A—Ba4—Ba3	128.63 (8)	C211—C213—H21E	109.5
S12^i—Ba4—Ba3	103.05 (5)	H21D—C213—H21E	109.5
S21—Ba4—Ba3	45.11 (4)	C211—C213—H21F	109.5
S—Ba4—Ba3	43.847 (5)	H21D—C213—H21F	109.5
S11—Ba4—Ba3	45.15 (5)	H21E—C213—H21F	109.5
S22^i—Ba4—Ba3	103.04 (5)	C211—C214—H21G	109.5
Ba3^i—Ba4—Ba3	87.805 (7)	C211—C214—H21H	109.5
S4B—Ba4—Ba2	122.5 (6)	H21G—C214—H21H	109.5
S4A—Ba4—Ba2	135.15 (19)	C211—C214—H21I	109.5
S12^i—Ba4—Ba2	104.11 (5)	H21G—C214—H21I	109.5
S21—Ba4—Ba2	45.39 (4)	H21H—C214—H21I	109.5
S—Ba4—Ba2	45.77 (6)	C211—C215—H21J	109.5
S11—Ba4—Ba2	104.07 (5)	C211—C215—H21K	109.5
S22^i—Ba4—Ba2	44.74 (5)	H21J—C215—H21K	109.5
Ba3^i—Ba4—Ba2	60.218 (9)	C211—C215—H21L	109.5
Ba3—Ba4—Ba2	60.150 (8)	H21J—C215—H21L	109.5
S4B—Ba4—Ba1	143.6 (5)	H21K—C215—H21L	109.5
S4A—Ba4—Ba1	133.02 (17)	C211—C216—H21M	109.5
S12^i—Ba4—Ba1	45.60 (5)	C211—C216—H21N	109.5
S21—Ba4—Ba1	103.17 (4)	H21M—C216—H21N	109.5
S—Ba4—Ba1	45.09 (6)	C211—C216—H21O	109.5
S11—Ba4—Ba1	43.71 (5)	H21M—C216—H21O	109.5
S22^i—Ba4—Ba1	103.59 (5)	H21N—C216—H21O	109.5
Ba3^i—Ba4—Ba1	59.108 (9)	C211—C217—H21P	109.5
Ba3—Ba4—Ba1	59.044 (9)	C211—C217—H21Q	109.5
Ba2—Ba4—Ba1	90.864 (7)	H21P—C217—H21Q	109.5
Ba3—S—Ba3^i	178.77 (13)	C211—C217—H21R	109.5
Ba3—S—Ba4^i	89.886 (8)	H21P—C217—H21R	109.5
Ba3^i—S—Ba4^i	90.125 (8)	H21Q—C217—H21R	109.5
Ba3—S—Ba4	90.127 (8)	C224—C221—C223	109.50 (10)
Ba3^i—S—Ba4	89.884 (8)	C224—C221—C222	109.48 (10)
Ba4^i—S—Ba4	178.97 (13)	C223—C221—C222	109.44 (10)
Ba3—S—Ba1	89.39 (7)	C224—C221—S22	109.0 (6)
Ba3^i—S—Ba1	89.38 (7)	C223—C221—S22	110.7 (5)
Ba4^i—S—Ba1	90.51 (6)	C222—C221—S22	108.7 (5)
Ba4—S—Ba1	90.52 (6)	C221—C222—H22A	109.5
Ba3—S—Ba2	90.61 (7)	C221—C222—H22B	109.5
Ba3^i—S—Ba2	90.62 (7)	H22A—C222—H22B	109.5
Ba4^i—S—Ba2	89.49 (6)	C221—C222—H22C	109.5
Ba4—S—Ba2	89.48 (6)	H22A—C222—H22C	109.5
Ba1—S—Ba2	180.0	H22B—C222—H22C	109.5
C111—S11—Ba3	125.3 (2)	C221—C223—H22D	109.5
C111—S11—Ba1	116.9 (2)	C221—C223—H22E	109.5
Ba3—S11—Ba1	89.50 (7)	H22D—C223—H22E	109.5
C111—S11—Ba4	132.8 (2)	C221—C223—H22F	109.5
Ba3—S11—Ba4	88.79 (6)	H22D—C223—H22F	109.5
Ba1—S11—Ba4	91.89 (6)	H22E—C223—H22F	109.5
C211—S21—Ba3	108.58 (16)	C221—C224—H22G	109.5
C211—S21—Ba4	118.70 (16)	C221—C224—H22H	109.5
Ba3—S21—Ba4	89.01 (6)	H22G—C224—H22H	109.5
C211—S21—Ba2	145.26 (16)	C221—C224—H22I	109.5
Ba3—S21—Ba2	89.76 (6)	H22G—C224—H22I	109.5
Ba4—S21—Ba2	89.99 (6)	H22H—C224—H22I	109.5
C121—S12—Ba3	113.47 (19)	C44—C41—C43	107.8 (10)
C121—S12—Ba4^i	127.2 (2)	C44—C41—C42	110.1 (10)
Ba3—S12—Ba4^i	89.83 (6)	C43—C41—C42	106.8 (8)
C121—S12—Ba1	134.1 (2)	C44—C41—S4A	115.9 (9)
Ba3—S12—Ba1	88.14 (7)	C43—C41—S4A	105.8 (7)
Ba4^i—S12—Ba1	90.68 (6)	C42—C41—S4A	109.9 (6)
C221—S22—Ba3	108.4 (2)	C44—C41—S4B	94.5 (12)
C221—S22—Ba2	119.2 (2)	C43—C41—S4B	116.0 (9)
Ba3—S22—Ba2	89.99 (7)	C42—C41—S4B	120.3 (9)
C221—S22—Ba4^i	145.7 (2)	S4A—C41—S4B	21.4 (8)
Ba3—S22—Ba4^i	87.72 (6)	C41—C42—H42A	109.5
Ba2—S22—Ba4^i	90.01 (6)	C41—C42—H42B	109.5
C41—S4A—Ba4	107.9 (3)	H42A—C42—H42B	109.5
C41—S4B—Ba4	108.3 (8)	C41—C42—H42C	109.5
C1A—O1A—Ba1	165.2 (8)	H42A—C42—H42C	109.5
O1A—C1A—N2A	131.6 (15)	H42B—C42—H42C	109.5
O1A—C1A—C6A	121.2 (12)	C41—C43—H43A	109.5
N2A—C1A—C6A	107.1 (10)	C41—C43—H43B	109.5
C1A—N2A—C3A	122.2 (14)	H43A—C43—H43B	109.5
C1A—N2A—C4A	119.5 (15)	C41—C43—H43C	109.5
C3A—N2A—C4A	117.2 (14)	H43A—C43—H43C	109.5
N2A—C3A—H3AA	109.5	H43B—C43—H43C	109.5
N2A—C3A—H3AB	109.5	C41—C44—H44A	112.2
H3AA—C3A—H3AB	109.5	C41—C44—H44B	107.4
N2A—C3A—H3AC	109.5	H44A—C44—H44B	109.5
H3AA—C3A—H3AC	109.5	C41—C44—H44C	108.8
H3AB—C3A—H3AC	109.5	H44A—C44—H44C	109.5
C5A—C4A—N2A	101.2 (12)	H44B—C44—H44C	109.5
C5A—C4A—H4AA	129.4
O1A—Ba1—Ba3—O1C	43.8 (4)	Ba3^i—Ba4—S—Ba1	−89.38 (7)
O1A^i—Ba1—Ba3—O1C	−32.9 (3)	Ba3—Ba4—S—Ba1	89.39 (7)
S11^i—Ba1—Ba3—O1C	−145.77 (14)	Ba2—Ba4—S—Ba1	180.0
S11—Ba1—Ba3—O1C	61.77 (14)	S4B—Ba4—S—Ba2	−50.9 (16)
S—Ba1—Ba3—O1C	171.08 (13)	S4A—Ba4—S—Ba2	−100.7 (15)
S12—Ba1—Ba3—O1C	−80.33 (14)	S12^i—Ba4—S—Ba2	134.35 (5)
S12^i—Ba1—Ba3—O1C	128.37 (13)	S21—Ba4—S—Ba2	−45.99 (4)
Ba3^i—Ba1—Ba3—O1C	171.08 (13)	S11—Ba4—S—Ba2	−136.08 (5)
Ba4^i—Ba1—Ba3—O1C	−134.14 (13)	S22^i—Ba4—S—Ba2	45.07 (5)
Ba4—Ba1—Ba3—O1C	116.42 (13)	Ba3^i—Ba4—S—Ba2	90.62 (7)
O1A—Ba1—Ba3—S	−127.3 (3)	Ba3—Ba4—S—Ba2	−90.61 (7)
O1A^i—Ba1—Ba3—S	156.0 (2)	Ba1—Ba4—S—Ba2	180.0
S11^i—Ba1—Ba3—S	43.14 (5)	O1A—Ba1—S—Ba3	135.9 (4)
S11—Ba1—Ba3—S	−109.32 (6)	O1A^i—Ba1—S—Ba3	−44.1 (4)
S12—Ba1—Ba3—S	108.59 (6)	S11^i—Ba1—S—Ba3	−134.50 (5)
S12^i—Ba1—Ba3—S	−42.72 (5)	S11—Ba1—S—Ba3	45.50 (5)
Ba3^i—Ba1—Ba3—S	0.0	S12—Ba1—S—Ba3	−45.46 (5)
Ba4^i—Ba1—Ba3—S	54.774 (8)	S12^i—Ba1—S—Ba3	134.54 (5)
Ba4—Ba1—Ba3—S	−54.658 (8)	Ba3^i—Ba1—S—Ba3	180.0
O1A—Ba1—Ba3—S12	124.1 (3)	Ba4^i—Ba1—S—Ba3	−89.881 (8)
O1A^i—Ba1—Ba3—S12	47.5 (2)	Ba4—Ba1—S—Ba3	90.122 (8)
S11^i—Ba1—Ba3—S12	−65.44 (8)	O1A—Ba1—S—Ba3^i	−44.1 (4)
S11—Ba1—Ba3—S12	142.10 (9)	O1A^i—Ba1—S—Ba3^i	135.9 (4)
S—Ba1—Ba3—S12	−108.59 (6)	S11^i—Ba1—S—Ba3^i	45.50 (5)
S12^i—Ba1—Ba3—S12	−151.30 (6)	S11—Ba1—S—Ba3^i	−134.50 (5)
Ba3^i—Ba1—Ba3—S12	−108.59 (6)	S12—Ba1—S—Ba3^i	134.54 (5)
Ba4^i—Ba1—Ba3—S12	−53.81 (6)	S12^i—Ba1—S—Ba3^i	−45.46 (5)
Ba4—Ba1—Ba3—S12	−163.24 (6)	Ba3—Ba1—S—Ba3^i	180.0
O1A—Ba1—Ba3—S21	−82.7 (3)	Ba4^i—Ba1—S—Ba3^i	90.120 (8)
O1A^i—Ba1—Ba3—S21	−159.3 (2)	Ba4—Ba1—S—Ba3^i	−89.878 (8)
S11^i—Ba1—Ba3—S21	87.76 (6)	O1A—Ba1—S—Ba4^i	−134.2 (4)
S11—Ba1—Ba3—S21	−64.71 (7)	O1A^i—Ba1—S—Ba4^i	45.8 (4)
S—Ba1—Ba3—S21	44.61 (4)	S11^i—Ba1—S—Ba4^i	−44.62 (5)
S12—Ba1—Ba3—S21	153.20 (8)	S11—Ba1—S—Ba4^i	135.38 (5)
S12^i—Ba1—Ba3—S21	1.89 (7)	S12—Ba1—S—Ba4^i	44.42 (5)
Ba3^i—Ba1—Ba3—S21	44.61 (4)	S12^i—Ba1—S—Ba4^i	−135.58 (5)
Ba4^i—Ba1—Ba3—S21	99.38 (5)	Ba3^i—Ba1—S—Ba4^i	−90.120 (8)
Ba4—Ba1—Ba3—S21	−10.05 (4)	Ba3—Ba1—S—Ba4^i	89.881 (8)
O1A—Ba1—Ba3—S11	−18.0 (3)	Ba4—Ba1—S—Ba4^i	180.0
O1A^i—Ba1—Ba3—S11	−94.6 (2)	O1A—Ba1—S—Ba4	45.8 (4)
S11^i—Ba1—Ba3—S11	152.46 (6)	O1A^i—Ba1—S—Ba4	−134.2 (4)
S—Ba1—Ba3—S11	109.32 (6)	S11^i—Ba1—S—Ba4	135.38 (5)
S12—Ba1—Ba3—S11	−142.10 (9)	S11—Ba1—S—Ba4	−44.62 (5)
S12^i—Ba1—Ba3—S11	66.60 (8)	S12—Ba1—S—Ba4	−135.58 (5)
Ba3^i—Ba1—Ba3—S11	109.32 (6)	S12^i—Ba1—S—Ba4	44.42 (5)
Ba4^i—Ba1—Ba3—S11	164.09 (6)	Ba3^i—Ba1—S—Ba4	89.878 (8)
Ba4—Ba1—Ba3—S11	54.66 (6)	Ba3—Ba1—S—Ba4	−90.122 (8)
O1A—Ba1—Ba3—S22	−171.0 (3)	Ba4^i—Ba1—S—Ba4	180.0
O1A^i—Ba1—Ba3—S22	112.3 (2)	O1A—Ba1—S—Ba2	145 (100)
S11^i—Ba1—Ba3—S22	−0.60 (7)	O1A^i—Ba1—S—Ba2	−35 (100)
S11—Ba1—Ba3—S22	−153.06 (8)	S11^i—Ba1—S—Ba2	−126 (100)
S—Ba1—Ba3—S22	−43.74 (5)	S11—Ba1—S—Ba2	54 (100)
S12—Ba1—Ba3—S22	64.84 (7)	S12—Ba1—S—Ba2	−37 (100)
S12^i—Ba1—Ba3—S22	−86.46 (7)	S12^i—Ba1—S—Ba2	143 (100)
Ba3^i—Ba1—Ba3—S22	−43.74 (5)	Ba3^i—Ba1—S—Ba2	−171 (100)
Ba4^i—Ba1—Ba3—S22	11.03 (5)	Ba3—Ba1—S—Ba2	9 (100)
Ba4—Ba1—Ba3—S22	−98.40 (5)	Ba4^i—Ba1—S—Ba2	−81 (100)
O1A—Ba1—Ba3—Ba4^i	177.9 (3)	Ba4—Ba1—S—Ba2	99 (100)
O1A^i—Ba1—Ba3—Ba4^i	101.3 (2)	O1B^i—Ba2—S—Ba3	−76.1 (2)
S11^i—Ba1—Ba3—Ba4^i	−11.63 (5)	O1B—Ba2—S—Ba3	103.9 (2)
S11—Ba1—Ba3—Ba4^i	−164.09 (6)	S22—Ba2—S—Ba3	44.15 (5)
S—Ba1—Ba3—Ba4^i	−54.774 (8)	S22^i—Ba2—S—Ba3	−135.85 (5)
S12—Ba1—Ba3—Ba4^i	53.81 (6)	S21—Ba2—S—Ba3	−44.45 (5)
S12^i—Ba1—Ba3—Ba4^i	−97.49 (5)	S21^i—Ba2—S—Ba3	135.55 (5)
Ba3^i—Ba1—Ba3—Ba4^i	−54.775 (8)	Ba3^i—Ba2—S—Ba3	180.0
Ba4—Ba1—Ba3—Ba4^i	−109.432 (14)	Ba4—Ba2—S—Ba3	−90.122 (8)
O1A—Ba1—Ba3—Ba4	−72.6 (3)	Ba4^i—Ba2—S—Ba3	89.881 (8)
O1A^i—Ba1—Ba3—Ba4	−149.3 (2)	O1B^i—Ba2—S—Ba3^i	103.9 (2)
S11^i—Ba1—Ba3—Ba4	97.80 (5)	O1B—Ba2—S—Ba3^i	−76.1 (2)
S11—Ba1—Ba3—Ba4	−54.66 (6)	S22—Ba2—S—Ba3^i	−135.85 (5)
S—Ba1—Ba3—Ba4	54.658 (8)	S22^i—Ba2—S—Ba3^i	44.15 (5)
S12—Ba1—Ba3—Ba4	163.24 (6)	S21—Ba2—S—Ba3^i	135.55 (5)
S12^i—Ba1—Ba3—Ba4	11.94 (5)	S21^i—Ba2—S—Ba3^i	−44.45 (5)
Ba3^i—Ba1—Ba3—Ba4	54.657 (8)	Ba3—Ba2—S—Ba3^i	180.0
Ba4^i—Ba1—Ba3—Ba4	109.432 (14)	Ba4—Ba2—S—Ba3^i	89.878 (8)
O1A—Ba1—Ba3—Ba2	−127.3 (3)	Ba4^i—Ba2—S—Ba3^i	−90.120 (8)
O1A^i—Ba1—Ba3—Ba2	156.0 (2)	O1B^i—Ba2—S—Ba4^i	−166.0 (2)
S11^i—Ba1—Ba3—Ba2	43.14 (5)	O1B—Ba2—S—Ba4^i	14.0 (2)
S11—Ba1—Ba3—Ba2	−109.32 (6)	S22—Ba2—S—Ba4^i	−45.73 (5)
S—Ba1—Ba3—Ba2	0.0	S22^i—Ba2—S—Ba4^i	134.27 (5)
S12—Ba1—Ba3—Ba2	108.59 (6)	S21—Ba2—S—Ba4^i	−134.33 (5)
S12^i—Ba1—Ba3—Ba2	−42.72 (5)	S21^i—Ba2—S—Ba4^i	45.67 (5)
Ba3^i—Ba1—Ba3—Ba2	0.0	Ba3—Ba2—S—Ba4^i	−89.881 (8)
Ba4^i—Ba1—Ba3—Ba2	54.774 (8)	Ba3^i—Ba2—S—Ba4^i	90.120 (8)
Ba4—Ba1—Ba3—Ba2	−54.658 (8)	Ba4—Ba2—S—Ba4^i	180.0
O1B^i—Ba2—Ba3—O1C	−29.3 (2)	O1B^i—Ba2—S—Ba4	14.0 (2)
O1B—Ba2—Ba3—O1C	63.9 (2)	O1B—Ba2—S—Ba4	−166.0 (2)
S22—Ba2—Ba3—O1C	80.24 (18)	S22—Ba2—S—Ba4	134.27 (5)
S22^i—Ba2—Ba3—O1C	−126.05 (17)	S22^i—Ba2—S—Ba4	−45.73 (5)
S21—Ba2—Ba3—O1C	−57.62 (18)	S21—Ba2—S—Ba4	45.67 (5)
S21^i—Ba2—Ba3—O1C	149.97 (17)	S21^i—Ba2—S—Ba4	−134.33 (5)
S—Ba2—Ba3—O1C	−168.13 (17)	Ba3—Ba2—S—Ba4	90.122 (8)
Ba3^i—Ba2—Ba3—O1C	−168.13 (17)	Ba3^i—Ba2—S—Ba4	−89.878 (8)
Ba4—Ba2—Ba3—O1C	−112.77 (17)	Ba4^i—Ba2—S—Ba4	180.0
Ba4^i—Ba2—Ba3—O1C	136.40 (17)	O1B^i—Ba2—S—Ba1	−85 (83)
O1B^i—Ba2—Ba3—S	138.78 (16)	O1B—Ba2—S—Ba1	95 (100)
O1B—Ba2—Ba3—S	−128.01 (16)	S22—Ba2—S—Ba1	35 (83)
S22—Ba2—Ba3—S	−111.63 (6)	S22^i—Ba2—S—Ba1	−145 (100)
S22^i—Ba2—Ba3—S	42.08 (5)	S21—Ba2—S—Ba1	−53 (83)
S21—Ba2—Ba3—S	110.50 (6)	S21^i—Ba2—S—Ba1	127 (100)
S21^i—Ba2—Ba3—S	−41.91 (4)	Ba3—Ba2—S—Ba1	−9 (83)
Ba3^i—Ba2—Ba3—S	0.0	Ba3^i—Ba2—S—Ba1	171 (100)
Ba4—Ba2—Ba3—S	55.353 (8)	Ba4—Ba2—S—Ba1	−99 (83)
Ba4^i—Ba2—Ba3—S	−55.471 (8)	Ba4^i—Ba2—S—Ba1	81 (100)
O1B^i—Ba2—Ba3—S12	−174.90 (17)	O1C—Ba3—S11—C111	−9.7 (3)
O1B—Ba2—Ba3—S12	−81.69 (16)	S—Ba3—S11—C111	169.5 (3)
S22—Ba2—Ba3—S12	−65.31 (7)	S12—Ba3—S11—C111	96.3 (3)
S22^i—Ba2—Ba3—S12	88.40 (6)	S21—Ba3—S11—C111	−117.1 (3)
S21—Ba2—Ba3—S12	156.82 (8)	S22—Ba3—S11—C111	171.5 (3)
S21^i—Ba2—Ba3—S12	4.41 (7)	Ba4^i—Ba3—S11—C111	137.8 (3)
S—Ba2—Ba3—S12	46.32 (5)	Ba1—Ba3—S11—C111	123.2 (3)
Ba3^i—Ba2—Ba3—S12	46.32 (5)	Ba4—Ba3—S11—C111	−144.9 (3)
Ba4—Ba2—Ba3—S12	101.67 (5)	Ba2—Ba3—S11—C111	−158.4 (3)
Ba4^i—Ba2—Ba3—S12	−9.15 (5)	O1C—Ba3—S11—Ba1	−132.95 (11)
O1B^i—Ba2—Ba3—S21	28.28 (18)	S—Ba3—S11—Ba1	46.32 (6)
O1B—Ba2—Ba3—S21	121.49 (17)	S12—Ba3—S11—Ba1	−26.89 (6)
S22—Ba2—Ba3—S21	137.86 (9)	S21—Ba3—S11—Ba1	119.63 (7)
S22^i—Ba2—Ba3—S21	−68.42 (8)	S22—Ba3—S11—Ba1	48.27 (13)
S21^i—Ba2—Ba3—S21	−152.41 (6)	Ba4^i—Ba3—S11—Ba1	14.57 (6)
S—Ba2—Ba3—S21	−110.50 (6)	Ba4—Ba3—S11—Ba1	91.90 (6)
Ba3^i—Ba2—Ba3—S21	−110.50 (6)	Ba2—Ba3—S11—Ba1	78.34 (5)
Ba4—Ba2—Ba3—S21	−55.15 (6)	O1C—Ba3—S11—Ba4	135.15 (11)
Ba4^i—Ba2—Ba3—S21	−165.97 (6)	S—Ba3—S11—Ba4	−45.58 (6)
O1B^i—Ba2—Ba3—S11	94.55 (17)	S12—Ba3—S11—Ba4	−118.79 (6)
O1B—Ba2—Ba3—S11	−172.24 (16)	S21—Ba3—S11—Ba4	27.74 (4)
S22—Ba2—Ba3—S11	−155.86 (8)	S22—Ba3—S11—Ba4	−43.62 (13)
S22^i—Ba2—Ba3—S11	−2.15 (7)	Ba4^i—Ba3—S11—Ba4	−77.33 (5)
S21—Ba2—Ba3—S11	66.27 (7)	Ba1—Ba3—S11—Ba4	−91.90 (6)
S21^i—Ba2—Ba3—S11	−86.14 (6)	Ba2—Ba3—S11—Ba4	−13.55 (6)
S—Ba2—Ba3—S11	−44.23 (5)	O1A—Ba1—S11—C111	41.0 (3)
Ba3^i—Ba2—Ba3—S11	−44.23 (5)	O1A^i—Ba1—S11—C111	−29.3 (3)
Ba4—Ba2—Ba3—S11	11.12 (5)	S11^i—Ba1—S11—C111	−174.2 (2)
Ba4^i—Ba2—Ba3—S11	−99.70 (5)	S—Ba1—S11—C111	−174.2 (2)
O1B^i—Ba2—Ba3—S22	−109.59 (17)	S12—Ba1—S11—C111	−104.3 (2)
O1B—Ba2—Ba3—S22	−16.37 (17)	S12^i—Ba1—S11—C111	115.3 (2)
S22^i—Ba2—Ba3—S22	153.71 (6)	Ba3^i—Ba1—S11—C111	155.5 (2)
S21—Ba2—Ba3—S22	−137.86 (9)	Ba3—Ba1—S11—C111	−130.0 (3)
S21^i—Ba2—Ba3—S22	69.73 (7)	Ba4^i—Ba1—S11—C111	−144.0 (2)
S—Ba2—Ba3—S22	111.63 (6)	Ba4—Ba1—S11—C111	141.2 (3)
Ba3^i—Ba2—Ba3—S22	111.63 (6)	O1A—Ba1—S11—Ba3	171.05 (17)
Ba4—Ba2—Ba3—S22	166.98 (6)	O1A^i—Ba1—S11—Ba3	100.71 (18)
Ba4^i—Ba2—Ba3—S22	56.16 (6)	S11^i—Ba1—S11—Ba3	−44.17 (3)
O1B^i—Ba2—Ba3—Ba4^i	−165.75 (16)	S—Ba1—S11—Ba3	−44.17 (3)
O1B—Ba2—Ba3—Ba4^i	−72.54 (16)	S12—Ba1—S11—Ba3	25.71 (6)
S22—Ba2—Ba3—Ba4^i	−56.16 (6)	S12^i—Ba1—S11—Ba3	−114.64 (6)
S22^i—Ba2—Ba3—Ba4^i	97.55 (5)	Ba3^i—Ba1—S11—Ba3	−74.49 (5)
S21—Ba2—Ba3—Ba4^i	165.97 (6)	Ba4^i—Ba1—S11—Ba3	−13.92 (5)
S21^i—Ba2—Ba3—Ba4^i	13.57 (4)	Ba4—Ba1—S11—Ba3	−88.78 (6)
S—Ba2—Ba3—Ba4^i	55.471 (8)	O1A—Ba1—S11—Ba4	−100.17 (17)
Ba3^i—Ba2—Ba3—Ba4^i	55.471 (8)	O1A^i—Ba1—S11—Ba4	−170.51 (18)
Ba4—Ba2—Ba3—Ba4^i	110.824 (14)	S11^i—Ba1—S11—Ba4	44.61 (4)
O1B^i—Ba2—Ba3—Ba1	138.78 (16)	S—Ba1—S11—Ba4	44.61 (4)
O1B—Ba2—Ba3—Ba1	−128.01 (16)	S12—Ba1—S11—Ba4	114.49 (7)
S22—Ba2—Ba3—Ba1	−111.63 (6)	S12^i—Ba1—S11—Ba4	−25.86 (6)
S22^i—Ba2—Ba3—Ba1	42.08 (5)	Ba3^i—Ba1—S11—Ba4	14.28 (6)
S21—Ba2—Ba3—Ba1	110.50 (6)	Ba3—Ba1—S11—Ba4	88.78 (6)
S21^i—Ba2—Ba3—Ba1	−41.91 (4)	Ba4^i—Ba1—S11—Ba4	74.85 (6)
S—Ba2—Ba3—Ba1	0.0	S4B—Ba4—S11—C111	21.9 (7)
Ba3^i—Ba2—Ba3—Ba1	0.0	S4A—Ba4—S11—C111	8.9 (4)
Ba4—Ba2—Ba3—Ba1	55.353 (8)	S12^i—Ba4—S11—C111	−103.6 (3)
Ba4^i—Ba2—Ba3—Ba1	−55.471 (8)	S21—Ba4—S11—C111	112.8 (3)
O1B^i—Ba2—Ba3—Ba4	83.43 (16)	S—Ba4—S11—C111	−175.7 (3)
O1B—Ba2—Ba3—Ba4	176.64 (16)	S22^i—Ba4—S11—C111	−174.0 (3)
S22—Ba2—Ba3—Ba4	−166.98 (6)	Ba3^i—Ba4—S11—C111	−144.6 (3)
S22^i—Ba2—Ba3—Ba4	−13.27 (5)	Ba3—Ba4—S11—C111	140.2 (3)
S21—Ba2—Ba3—Ba4	55.15 (6)	Ba2—Ba4—S11—C111	153.5 (3)
S21^i—Ba2—Ba3—Ba4	−97.26 (4)	Ba1—Ba4—S11—C111	−130.4 (3)
S—Ba2—Ba3—Ba4	−55.353 (8)	S4B—Ba4—S11—Ba3	−118.3 (6)
Ba3^i—Ba2—Ba3—Ba4	−55.353 (8)	S4A—Ba4—S11—Ba3	−131.31 (18)
Ba4^i—Ba2—Ba3—Ba4	−110.824 (14)	S12^i—Ba4—S11—Ba3	116.20 (7)
O1C—Ba3—Ba4—S4B	23.1 (7)	S21—Ba4—S11—Ba3	−27.42 (4)
S—Ba3—Ba4—S4B	−167.4 (7)	S—Ba4—S11—Ba3	44.15 (6)
S12—Ba3—Ba4—S4B	149.8 (7)	S22^i—Ba4—S11—Ba3	45.85 (12)
S21—Ba3—Ba4—S4B	−56.5 (7)	Ba3^i—Ba4—S11—Ba3	75.18 (5)
S11—Ba3—Ba4—S4B	83.3 (7)	Ba2—Ba4—S11—Ba3	13.33 (6)
S22—Ba3—Ba4—S4B	−121.2 (7)	Ba1—Ba4—S11—Ba3	89.46 (7)
Ba4^i—Ba3—Ba4—S4B	−166.6 (7)	S4B—Ba4—S11—Ba1	152.3 (6)
Ba1—Ba3—Ba4—S4B	136.9 (7)	S4A—Ba4—S11—Ba1	139.23 (18)
Ba2—Ba3—Ba4—S4B	−111.7 (7)	S12^i—Ba4—S11—Ba1	26.73 (7)
O1C—Ba3—Ba4—S4A	8.8 (3)	S21—Ba4—S11—Ba1	−116.89 (8)
S—Ba3—Ba4—S4A	178.3 (3)	S—Ba4—S11—Ba1	−45.31 (6)
S12—Ba3—Ba4—S4A	135.5 (2)	S22^i—Ba4—S11—Ba1	−43.62 (12)
S21—Ba3—Ba4—S4A	−70.8 (2)	Ba3^i—Ba4—S11—Ba1	−14.29 (6)
S11—Ba3—Ba4—S4A	68.9 (2)	Ba3—Ba4—S11—Ba1	−89.46 (7)
S22—Ba3—Ba4—S4A	−135.5 (2)	Ba2—Ba4—S11—Ba1	−76.14 (5)
Ba4^i—Ba3—Ba4—S4A	179.0 (2)	O1C—Ba3—S21—C211	−3.4 (2)
Ba1—Ba3—Ba4—S4A	122.6 (2)	S—Ba3—S21—C211	164.87 (18)
Ba2—Ba3—Ba4—S4A	−126.0 (2)	S12—Ba3—S21—C211	168.15 (18)
O1C—Ba3—Ba4—S12^i	−126.26 (13)	S11—Ba3—S21—C211	92.23 (17)
S—Ba3—Ba4—S12^i	43.24 (10)	S22—Ba3—S21—C211	−121.31 (17)
S12—Ba3—Ba4—S12^i	0.40 (7)	Ba4^i—Ba3—S21—C211	−162.68 (16)
S21—Ba3—Ba4—S12^i	154.11 (8)	Ba1—Ba3—S21—C211	132.44 (16)
S11—Ba3—Ba4—S12^i	−66.12 (8)	Ba4—Ba3—S21—C211	120.06 (18)
S22—Ba3—Ba4—S12^i	89.40 (7)	Ba2—Ba3—S21—C211	−149.94 (19)
Ba4^i—Ba3—Ba4—S12^i	43.98 (5)	O1C—Ba3—S21—Ba4	−123.45 (11)
Ba1—Ba3—Ba4—S12^i	−12.44 (5)	S—Ba3—S21—Ba4	44.81 (6)
Ba2—Ba3—Ba4—S12^i	98.94 (5)	S12—Ba3—S21—Ba4	48.10 (13)
O1C—Ba3—Ba4—S21	79.64 (13)	S11—Ba3—S21—Ba4	−27.83 (4)
S—Ba3—Ba4—S21	−110.87 (11)	S22—Ba3—S21—Ba4	118.64 (6)
S12—Ba3—Ba4—S21	−153.71 (8)	Ba4^i—Ba3—S21—Ba4	77.26 (5)
S11—Ba3—Ba4—S21	139.77 (4)	Ba1—Ba3—S21—Ba4	12.38 (5)
S22—Ba3—Ba4—S21	−64.70 (7)	Ba2—Ba3—S21—Ba4	90.00 (6)
Ba4^i—Ba3—Ba4—S21	−110.12 (6)	O1C—Ba3—S21—Ba2	146.55 (11)
Ba1—Ba3—Ba4—S21	−166.54 (6)	S—Ba3—S21—Ba2	−45.19 (6)
Ba2—Ba3—Ba4—S21	−55.17 (6)	S12—Ba3—S21—Ba2	−41.90 (14)
O1C—Ba3—Ba4—S	−169.50 (16)	S11—Ba3—S21—Ba2	−117.83 (7)
S12—Ba3—Ba4—S	−42.84 (10)	S22—Ba3—S21—Ba2	28.64 (6)
S21—Ba3—Ba4—S	110.87 (11)	Ba4^i—Ba3—S21—Ba2	−12.74 (6)
S11—Ba3—Ba4—S	−109.36 (11)	Ba1—Ba3—S21—Ba2	−77.62 (5)
S22—Ba3—Ba4—S	46.16 (10)	Ba4—Ba3—S21—Ba2	−90.00 (6)
Ba4^i—Ba3—Ba4—S	0.74 (9)	S4B—Ba4—S21—C211	24.5 (5)
Ba1—Ba3—Ba4—S	−55.67 (9)	S4A—Ba4—S21—C211	19.5 (2)
Ba2—Ba3—Ba4—S	55.70 (9)	S12^i—Ba4—S21—C211	−153.58 (18)
O1C—Ba3—Ba4—S11	−60.14 (14)	S—Ba4—S21—C211	−154.09 (19)
S—Ba3—Ba4—S11	109.36 (11)	S11—Ba4—S21—C211	−83.28 (18)
S12—Ba3—Ba4—S11	66.52 (8)	S22^i—Ba4—S21—C211	134.74 (18)
S21—Ba3—Ba4—S11	−139.77 (4)	Ba3^i—Ba4—S21—C211	176.53 (17)
S22—Ba3—Ba4—S11	155.52 (8)	Ba3—Ba4—S21—C211	−110.72 (19)
Ba4^i—Ba3—Ba4—S11	110.10 (7)	Ba2—Ba4—S21—C211	159.5 (2)
Ba1—Ba3—Ba4—S11	53.68 (7)	Ba1—Ba4—S21—C211	−122.55 (17)
Ba2—Ba3—Ba4—S11	165.06 (7)	S4B—Ba4—S21—Ba3	135.2 (4)
O1C—Ba3—Ba4—S22^i	147.99 (13)	S4A—Ba4—S21—Ba3	130.19 (12)
S—Ba3—Ba4—S22^i	−42.51 (10)	S12^i—Ba4—S21—Ba3	−42.86 (11)
S12—Ba3—Ba4—S22^i	−85.35 (7)	S—Ba4—S21—Ba3	−43.37 (6)
S21—Ba3—Ba4—S22^i	68.36 (7)	S11—Ba4—S21—Ba3	27.44 (4)
S11—Ba3—Ba4—S22^i	−151.87 (8)	S22^i—Ba4—S21—Ba3	−114.54 (6)
S22—Ba3—Ba4—S22^i	3.65 (7)	Ba3^i—Ba4—S21—Ba3	−72.76 (4)
Ba4^i—Ba3—Ba4—S22^i	−41.77 (5)	Ba2—Ba4—S21—Ba3	−89.76 (6)
Ba1—Ba3—Ba4—S22^i	−98.18 (5)	Ba1—Ba4—S21—Ba3	−11.83 (5)
Ba2—Ba3—Ba4—S22^i	13.19 (4)	S4B—Ba4—S21—Ba2	−135.0 (4)
O1C—Ba3—Ba4—Ba3^i	−168.64 (12)	S4A—Ba4—S21—Ba2	−140.06 (12)
S—Ba3—Ba4—Ba3^i	0.85 (9)	S12^i—Ba4—S21—Ba2	46.90 (11)
S12—Ba3—Ba4—Ba3^i	−41.99 (5)	S—Ba4—S21—Ba2	46.38 (6)
S21—Ba3—Ba4—Ba3^i	111.72 (6)	S11—Ba4—S21—Ba2	117.20 (8)
S11—Ba3—Ba4—Ba3^i	−108.50 (7)	S22^i—Ba4—S21—Ba2	−24.78 (6)
S22—Ba3—Ba4—Ba3^i	47.02 (5)	Ba3^i—Ba4—S21—Ba2	17.00 (5)
Ba4^i—Ba3—Ba4—Ba3^i	1.60 (2)	Ba3—Ba4—S21—Ba2	89.76 (6)
Ba1—Ba3—Ba4—Ba3^i	−54.820 (12)	Ba1—Ba4—S21—Ba2	77.93 (4)
Ba2—Ba3—Ba4—Ba3^i	56.557 (12)	O1B^i—Ba2—S21—C211	−31.6 (3)
O1C—Ba3—Ba4—Ba2	134.80 (12)	O1B—Ba2—S21—C211	15.1 (4)
S—Ba3—Ba4—Ba2	−55.70 (9)	S22—Ba2—S21—C211	95.0 (3)
S12—Ba3—Ba4—Ba2	−98.54 (5)	S22^i—Ba2—S21—C211	−122.4 (3)
S21—Ba3—Ba4—Ba2	55.17 (6)	S21^i—Ba2—S21—C211	166.8 (3)
S11—Ba3—Ba4—Ba2	−165.06 (7)	S—Ba2—S21—C211	166.8 (3)
S22—Ba3—Ba4—Ba2	−9.54 (5)	Ba3—Ba2—S21—C211	123.6 (3)
Ba4^i—Ba3—Ba4—Ba2	−54.959 (14)	Ba3^i—Ba2—S21—C211	−164.0 (3)
Ba1—Ba3—Ba4—Ba2	−111.377 (7)	Ba4—Ba2—S21—C211	−147.4 (3)
O1C—Ba3—Ba4—Ba1	−113.82 (12)	Ba4^i—Ba2—S21—C211	135.8 (3)
S—Ba3—Ba4—Ba1	55.67 (9)	O1B^i—Ba2—S21—Ba3	−155.20 (16)
S12—Ba3—Ba4—Ba1	12.83 (5)	O1B—Ba2—S21—Ba3	−108.5 (2)
S21—Ba3—Ba4—Ba1	166.54 (6)	S22—Ba2—S21—Ba3	−28.52 (6)
S11—Ba3—Ba4—Ba1	−53.68 (7)	S22^i—Ba2—S21—Ba3	114.04 (6)
S22—Ba3—Ba4—Ba1	101.84 (5)	S21^i—Ba2—S21—Ba3	43.21 (3)
Ba4^i—Ba3—Ba4—Ba1	56.418 (14)	S—Ba2—S21—Ba3	43.21 (3)
Ba2—Ba3—Ba4—Ba1	111.377 (7)	Ba3^i—Ba2—S21—Ba3	72.43 (5)
O1B^i—Ba2—Ba4—S4B	−7.1 (5)	Ba4—Ba2—S21—Ba3	89.01 (6)
O1B—Ba2—Ba4—S4B	−56.9 (7)	Ba4^i—Ba2—S21—Ba3	12.22 (5)
S22—Ba2—Ba4—S4B	121.0 (5)	O1B^i—Ba2—S21—Ba4	115.79 (16)
S22^i—Ba2—Ba4—S4B	−86.8 (5)	O1B—Ba2—S21—Ba4	162.5 (2)
S21—Ba2—Ba4—S4B	56.8 (5)	S22—Ba2—S21—Ba4	−117.53 (6)
S21^i—Ba2—Ba4—S4B	−152.2 (5)	S22^i—Ba2—S21—Ba4	25.03 (6)
S—Ba2—Ba4—S4B	164.6 (5)	S21^i—Ba2—S21—Ba4	−45.80 (3)
Ba3—Ba2—Ba4—S4B	111.6 (5)	S—Ba2—S21—Ba4	−45.80 (3)
Ba3^i—Ba2—Ba4—S4B	−142.3 (5)	Ba3—Ba2—S21—Ba4	−89.01 (6)
Ba4^i—Ba2—Ba4—S4B	164.6 (5)	Ba3^i—Ba2—S21—Ba4	−16.58 (5)
O1B^i—Ba2—Ba4—S4A	−2.33 (17)	Ba4^i—Ba2—S21—Ba4	−76.79 (5)
O1B—Ba2—Ba4—S4A	−52.2 (5)	O1C—Ba3—S12—C121	−16.1 (2)
S22—Ba2—Ba4—S4A	125.70 (11)	S—Ba3—S12—C121	175.6 (2)
S22^i—Ba2—Ba4—S4A	−82.07 (12)	S21—Ba3—S12—C121	172.3 (2)
S21—Ba2—Ba4—S4A	61.57 (11)	S11—Ba3—S12—C121	−112.2 (2)
S21^i—Ba2—Ba4—S4A	−147.52 (11)	S22—Ba3—S12—C121	102.0 (2)
S—Ba2—Ba4—S4A	169.34 (10)	Ba4^i—Ba3—S12—C121	131.1 (2)
Ba3—Ba2—Ba4—S4A	116.34 (10)	Ba1—Ba3—S12—C121	−138.2 (2)
Ba3^i—Ba2—Ba4—S4A	−137.54 (10)	Ba4—Ba3—S12—C121	−153.6 (2)
Ba4^i—Ba2—Ba4—S4A	169.35 (10)	Ba2—Ba3—S12—C121	142.4 (2)
O1B^i—Ba2—Ba4—S12^i	144.19 (15)	O1C—Ba3—S12—Ba4^i	−147.25 (11)
O1B—Ba2—Ba4—S12^i	94.3 (5)	S—Ba3—S12—Ba4^i	44.42 (6)
S22—Ba2—Ba4—S12^i	−87.78 (7)	S21—Ba3—S12—Ba4^i	41.14 (14)
S22^i—Ba2—Ba4—S12^i	64.45 (8)	S11—Ba3—S12—Ba4^i	116.65 (7)
S21—Ba2—Ba4—S12^i	−151.91 (8)	S22—Ba3—S12—Ba4^i	−29.11 (4)
S21^i—Ba2—Ba4—S12^i	−1.00 (7)	Ba1—Ba3—S12—Ba4^i	90.68 (6)
S—Ba2—Ba4—S12^i	−44.14 (5)	Ba4—Ba3—S12—Ba4^i	75.21 (6)
Ba3—Ba2—Ba4—S12^i	−97.14 (5)	Ba2—Ba3—S12—Ba4^i	11.27 (6)
Ba3^i—Ba2—Ba4—S12^i	8.98 (5)	O1C—Ba3—S12—Ba1	122.07 (11)
Ba4^i—Ba2—Ba4—S12^i	−44.13 (5)	S—Ba3—S12—Ba1	−46.26 (6)
O1B^i—Ba2—Ba4—S21	−63.90 (15)	S21—Ba3—S12—Ba1	−49.54 (13)
O1B—Ba2—Ba4—S21	−113.8 (5)	S11—Ba3—S12—Ba1	25.97 (6)
S22—Ba2—Ba4—S21	64.13 (8)	S22—Ba3—S12—Ba1	−119.80 (7)
S22^i—Ba2—Ba4—S21	−143.64 (9)	Ba4^i—Ba3—S12—Ba1	−90.68 (6)
S21^i—Ba2—Ba4—S21	150.91 (6)	Ba4—Ba3—S12—Ba1	−15.47 (6)
S—Ba2—Ba4—S21	107.78 (6)	Ba2—Ba3—S12—Ba1	−79.41 (5)
Ba3—Ba2—Ba4—S21	54.77 (6)	O1A—Ba1—S12—C121	−15.0 (5)
Ba3^i—Ba2—Ba4—S21	160.89 (6)	O1A^i—Ba1—S12—C121	−13.0 (3)
Ba4^i—Ba2—Ba4—S21	107.78 (6)	S11^i—Ba1—S12—C121	−122.4 (3)
O1B^i—Ba2—Ba4—S	−171.68 (14)	S11—Ba1—S12—C121	95.6 (3)
O1B—Ba2—Ba4—S	138.4 (5)	S—Ba1—S12—C121	166.3 (3)
S22—Ba2—Ba4—S	−43.64 (4)	S12^i—Ba1—S12—C121	166.3 (3)
S22^i—Ba2—Ba4—S	108.58 (6)	Ba3^i—Ba1—S12—C121	−163.5 (3)
S21—Ba2—Ba4—S	−107.78 (6)	Ba3—Ba1—S12—C121	121.6 (3)
S21^i—Ba2—Ba4—S	43.14 (5)	Ba4^i—Ba1—S12—C121	−148.6 (3)
Ba3—Ba2—Ba4—S	−53.002 (8)	Ba4—Ba1—S12—C121	136.2 (3)
Ba3^i—Ba2—Ba4—S	53.112 (8)	O1A—Ba1—S12—Ba3	−136.6 (4)
Ba4^i—Ba2—Ba4—S	0.0	O1A^i—Ba1—S12—Ba3	−134.5 (2)
O1B^i—Ba2—Ba4—S11	−129.54 (15)	S11^i—Ba1—S12—Ba3	116.01 (6)
O1B—Ba2—Ba4—S11	−179.4 (5)	S11—Ba1—S12—Ba3	−25.99 (6)
S22—Ba2—Ba4—S11	−1.50 (7)	S—Ba1—S12—Ba3	44.70 (3)
S22^i—Ba2—Ba4—S11	150.72 (8)	S12^i—Ba1—S12—Ba3	44.70 (3)
S21—Ba2—Ba4—S11	−65.63 (7)	Ba3^i—Ba1—S12—Ba3	74.93 (5)
S21^i—Ba2—Ba4—S11	85.28 (6)	Ba4^i—Ba1—S12—Ba3	89.80 (6)
S—Ba2—Ba4—S11	42.14 (5)	Ba4—Ba1—S12—Ba3	14.65 (5)
Ba3—Ba2—Ba4—S11	−10.86 (5)	O1A—Ba1—S12—Ba4^i	133.6 (4)
Ba3^i—Ba2—Ba4—S11	95.25 (5)	O1A^i—Ba1—S12—Ba4^i	135.7 (2)
Ba4^i—Ba2—Ba4—S11	42.14 (5)	S11^i—Ba1—S12—Ba4^i	26.21 (6)
O1B^i—Ba2—Ba4—S22^i	79.74 (15)	S11—Ba1—S12—Ba4^i	−115.80 (7)
O1B—Ba2—Ba4—S22^i	29.9 (5)	S—Ba1—S12—Ba4^i	−45.10 (4)
S22—Ba2—Ba4—S22^i	−152.22 (6)	S12^i—Ba1—S12—Ba4^i	−45.10 (4)
S21—Ba2—Ba4—S22^i	143.64 (9)	Ba3^i—Ba1—S12—Ba4^i	−14.88 (6)
S21^i—Ba2—Ba4—S22^i	−65.44 (8)	Ba3—Ba1—S12—Ba4^i	−89.80 (6)
S—Ba2—Ba4—S22^i	−108.58 (6)	Ba4—Ba1—S12—Ba4^i	−75.16 (6)
Ba3—Ba2—Ba4—S22^i	−161.59 (6)	O1C—Ba3—S22—C221	−14.9 (3)
Ba3^i—Ba2—Ba4—S22^i	−55.47 (6)	S—Ba3—S22—C221	165.7 (3)
Ba4^i—Ba2—Ba4—S22^i	−108.58 (6)	S12—Ba3—S22—C221	−120.6 (3)
O1B^i—Ba2—Ba4—Ba3^i	135.21 (14)	S21—Ba3—S22—C221	92.0 (2)
O1B—Ba2—Ba4—Ba3^i	85.3 (5)	S11—Ba3—S22—C221	163.7 (2)
S22—Ba2—Ba4—Ba3^i	−96.75 (5)	Ba4^i—Ba3—S22—C221	−149.0 (3)
S22^i—Ba2—Ba4—Ba3^i	55.47 (6)	Ba1—Ba3—S22—C221	−162.5 (2)
S21—Ba2—Ba4—Ba3^i	−160.89 (6)	Ba4—Ba3—S22—C221	132.7 (2)
S21^i—Ba2—Ba4—Ba3^i	−9.97 (5)	Ba2—Ba3—S22—C221	121.0 (3)
S—Ba2—Ba4—Ba3^i	−53.112 (8)	O1C—Ba3—S22—Ba2	−135.83 (12)
Ba3—Ba2—Ba4—Ba3^i	−106.114 (14)	S—Ba3—S22—Ba2	44.72 (6)
Ba4^i—Ba2—Ba4—Ba3^i	−53.110 (8)	S12—Ba3—S22—Ba2	118.49 (8)
O1B^i—Ba2—Ba4—Ba3	−118.68 (14)	S21—Ba3—S22—Ba2	−29.00 (6)
O1B—Ba2—Ba4—Ba3	−168.6 (5)	S11—Ba3—S22—Ba2	42.78 (13)
S22—Ba2—Ba4—Ba3	9.36 (4)	Ba4^i—Ba3—S22—Ba2	90.01 (6)
S22^i—Ba2—Ba4—Ba3	161.59 (6)	Ba1—Ba3—S22—Ba2	76.57 (5)
S21—Ba2—Ba4—Ba3	−54.77 (6)	Ba4—Ba3—S22—Ba2	11.78 (5)
S21^i—Ba2—Ba4—Ba3	96.14 (5)	O1C—Ba3—S22—Ba4^i	134.16 (12)
S—Ba2—Ba4—Ba3	53.002 (7)	S—Ba3—S22—Ba4^i	−45.29 (6)
Ba3^i—Ba2—Ba4—Ba3	106.114 (14)	S12—Ba3—S22—Ba4^i	28.48 (4)
Ba4^i—Ba2—Ba4—Ba3	53.004 (8)	S21—Ba3—S22—Ba4^i	−119.01 (6)
O1B^i—Ba2—Ba4—Ba1	−171.68 (14)	S11—Ba3—S22—Ba4^i	−47.23 (14)
O1B—Ba2—Ba4—Ba1	138.4 (5)	Ba1—Ba3—S22—Ba4^i	−13.44 (6)
S22—Ba2—Ba4—Ba1	−43.64 (4)	Ba4—Ba3—S22—Ba4^i	−78.22 (5)
S22^i—Ba2—Ba4—Ba1	108.58 (6)	Ba2—Ba3—S22—Ba4^i	−90.01 (6)
S21—Ba2—Ba4—Ba1	−107.78 (6)	O1B^i—Ba2—S22—C221	−11.5 (3)
S21^i—Ba2—Ba4—Ba1	43.14 (5)	O1B—Ba2—S22—C221	57.0 (3)
S—Ba2—Ba4—Ba1	0.0	S22^i—Ba2—S22—C221	−153.7 (3)
Ba3—Ba2—Ba4—Ba1	−53.002 (8)	S21—Ba2—S22—C221	−82.9 (3)
Ba3^i—Ba2—Ba4—Ba1	53.112 (8)	S21^i—Ba2—S22—C221	136.4 (3)
Ba4^i—Ba2—Ba4—Ba1	0.0	S—Ba2—S22—C221	−153.7 (3)
O1A—Ba1—Ba4—S4B	46.9 (8)	Ba3—Ba2—S22—C221	−111.2 (3)
O1A^i—Ba1—Ba4—S4B	−29.9 (8)	Ba3^i—Ba2—S22—C221	177.2 (3)
S11^i—Ba1—Ba4—S4B	159.6 (8)	Ba4—Ba2—S22—C221	−122.6 (3)
S11—Ba1—Ba4—S4B	−48.2 (8)	Ba4^i—Ba2—S22—C221	161.1 (3)
S—Ba1—Ba4—S4B	−157.9 (8)	O1B^i—Ba2—S22—Ba3	99.68 (14)
S12—Ba1—Ba4—S4B	−115.9 (8)	O1B—Ba2—S22—Ba3	168.16 (12)
S12^i—Ba1—Ba4—S4B	93.1 (8)	S22^i—Ba2—S22—Ba3	−42.51 (3)
Ba3^i—Ba1—Ba4—S4B	148.1 (8)	S21—Ba2—S22—Ba3	28.28 (6)
Ba3—Ba1—Ba4—S4B	−104.0 (8)	S21^i—Ba2—S22—Ba3	−112.45 (6)
Ba4^i—Ba1—Ba4—S4B	−157.9 (8)	S—Ba2—S22—Ba3	−42.51 (3)
O1A—Ba1—Ba4—S4A	35.0 (2)	Ba3^i—Ba2—S22—Ba3	−71.66 (5)
O1A^i—Ba1—Ba4—S4A	−41.7 (3)	Ba4—Ba2—S22—Ba3	−11.39 (5)
S11^i—Ba1—Ba4—S4A	147.78 (14)	Ba4^i—Ba2—S22—Ba3	−87.72 (6)
S11—Ba1—Ba4—S4A	−60.09 (15)	O1B^i—Ba2—S22—Ba4^i	−172.61 (14)
S—Ba1—Ba4—S4A	−169.73 (13)	O1B—Ba2—S22—Ba4^i	−104.13 (12)
S12—Ba1—Ba4—S4A	−127.79 (14)	S22^i—Ba2—S22—Ba4^i	45.21 (3)
S12^i—Ba1—Ba4—S4A	81.22 (14)	S21—Ba2—S22—Ba4^i	116.00 (6)
Ba3^i—Ba1—Ba4—S4A	136.28 (13)	S21^i—Ba2—S22—Ba4^i	−24.74 (6)
Ba3—Ba1—Ba4—S4A	−115.85 (13)	S—Ba2—S22—Ba4^i	45.21 (3)
Ba4^i—Ba1—Ba4—S4A	−169.73 (13)	Ba3—Ba2—S22—Ba4^i	87.72 (6)
O1A—Ba1—Ba4—S12^i	−46.2 (2)	Ba3^i—Ba2—S22—Ba4^i	16.06 (5)
O1A^i—Ba1—Ba4—S12^i	−123.0 (3)	Ba4—Ba2—S22—Ba4^i	76.32 (5)
S11^i—Ba1—Ba4—S12^i	66.55 (8)	S4B—Ba4—S4A—C41	84.6 (19)
S11—Ba1—Ba4—S12^i	−141.32 (10)	S12^i—Ba4—S4A—C41	−77.5 (5)
S—Ba1—Ba4—S12^i	109.05 (7)	S21—Ba4—S4A—C41	107.2 (4)
S12—Ba1—Ba4—S12^i	150.98 (6)	S—Ba4—S4A—C41	160.0 (12)
Ba3^i—Ba1—Ba4—S12^i	55.06 (7)	S11—Ba4—S4A—C41	−165.9 (4)
Ba3—Ba1—Ba4—S12^i	162.93 (7)	S22^i—Ba4—S4A—C41	16.1 (5)
Ba4^i—Ba1—Ba4—S12^i	109.05 (7)	Ba3^i—Ba4—S4A—C41	−33.2 (7)
O1A—Ba1—Ba4—S21	160.6 (2)	Ba3—Ba4—S4A—C41	151.1 (4)
O1A^i—Ba1—Ba4—S21	83.9 (3)	Ba2—Ba4—S4A—C41	66.8 (5)
S11^i—Ba1—Ba4—S21	−86.63 (6)	Ba1—Ba4—S4A—C41	−127.8 (4)
S11—Ba1—Ba4—S21	65.51 (8)	S4A—Ba4—S4B—C41	−68.5 (18)
S—Ba1—Ba4—S21	−44.13 (4)	S12^i—Ba4—S4B—C41	−48.1 (14)
S12—Ba1—Ba4—S21	−2.20 (6)	S21—Ba4—S4B—C41	133.4 (12)
S12^i—Ba1—Ba4—S21	−153.18 (8)	S—Ba4—S4B—C41	138.0 (9)
Ba3^i—Ba1—Ba4—S21	−98.12 (4)	S11—Ba4—S4B—C41	−142.6 (10)
Ba3—Ba1—Ba4—S21	9.75 (4)	S22^i—Ba4—S4B—C41	48.2 (13)
Ba4^i—Ba1—Ba4—S21	−44.13 (4)	Ba3^i—Ba4—S4B—C41	12 (2)
O1A—Ba1—Ba4—S	−155.3 (2)	Ba3—Ba4—S4B—C41	169.7 (8)
O1A^i—Ba1—Ba4—S	128.0 (3)	Ba2—Ba4—S4B—C41	96.7 (12)
S11^i—Ba1—Ba4—S	−42.50 (5)	Ba1—Ba4—S4B—C41	−109.8 (9)
S11—Ba1—Ba4—S	109.63 (7)	O1A^i—Ba1—O1A—C1A	−14 (3)
S12—Ba1—Ba4—S	41.93 (5)	S11^i—Ba1—O1A—C1A	87 (4)
S12^i—Ba1—Ba4—S	−109.05 (7)	S11—Ba1—O1A—C1A	−116 (4)
Ba3^i—Ba1—Ba4—S	−53.992 (8)	S—Ba1—O1A—C1A	166 (3)
Ba3—Ba1—Ba4—S	53.877 (7)	S12—Ba1—O1A—C1A	−12 (4)
Ba4^i—Ba1—Ba4—S	0.0	S12^i—Ba1—O1A—C1A	167 (4)
O1A—Ba1—Ba4—S11	95.1 (2)	Ba3^i—Ba1—O1A—C1A	135 (3)
O1A^i—Ba1—Ba4—S11	18.4 (3)	Ba3—Ba1—O1A—C1A	−102 (4)
S11^i—Ba1—Ba4—S11	−152.13 (6)	Ba4^i—Ba1—O1A—C1A	74 (4)
S—Ba1—Ba4—S11	−109.63 (7)	Ba4—Ba1—O1A—C1A	−162 (3)
S12—Ba1—Ba4—S11	−67.70 (8)	Ba1—O1A—C1A—N2A	133 (3)
S12^i—Ba1—Ba4—S11	141.32 (10)	Ba1—O1A—C1A—C6A	−43 (4)
Ba3^i—Ba1—Ba4—S11	−163.62 (7)	O1A—C1A—N2A—C3A	11 (2)
Ba3—Ba1—Ba4—S11	−55.76 (7)	C6A—C1A—N2A—C3A	−173.2 (13)
Ba4^i—Ba1—Ba4—S11	−109.63 (7)	O1A—C1A—N2A—C4A	177.9 (12)
O1A—Ba1—Ba4—S22^i	−111.9 (2)	C6A—C1A—N2A—C4A	−5.8 (15)
O1A^i—Ba1—Ba4—S22^i	171.3 (3)	C1A—N2A—C4A—C5A	17 (2)
S11^i—Ba1—Ba4—S22^i	0.84 (7)	C3A—N2A—C4A—C5A	−174.9 (17)
S11—Ba1—Ba4—S22^i	152.98 (8)	N2A—C4A—C5A—C6A	−20 (2)
S—Ba1—Ba4—S22^i	43.34 (5)	C4A—C5A—C6A—C1A	17 (2)
S12—Ba1—Ba4—S22^i	85.27 (7)	O1A—C1A—C6A—C5A	169.9 (12)
S12^i—Ba1—Ba4—S22^i	−65.71 (8)	N2A—C1A—C6A—C5A	−6.8 (13)
Ba3^i—Ba1—Ba4—S22^i	−10.65 (5)	O1B^i—Ba2—O1B—C1B	−142.1 (16)
Ba3—Ba1—Ba4—S22^i	97.22 (5)	S22—Ba2—O1B—C1B	92.2 (14)
Ba4^i—Ba1—Ba4—S22^i	43.34 (5)	S22^i—Ba2—O1B—C1B	−64.7 (15)
O1A—Ba1—Ba4—Ba3^i	−101.3 (2)	S21—Ba2—O1B—C1B	169.3 (13)
O1A^i—Ba1—Ba4—Ba3^i	−178.0 (3)	S21^i—Ba2—O1B—C1B	7.9 (14)
S11^i—Ba1—Ba4—Ba3^i	11.49 (5)	S—Ba2—O1B—C1B	37.9 (16)
S11—Ba1—Ba4—Ba3^i	163.62 (7)	Ba3—Ba2—O1B—C1B	103.7 (14)
S—Ba1—Ba4—Ba3^i	53.992 (8)	Ba3^i—Ba2—O1B—C1B	−11.7 (15)
S12—Ba1—Ba4—Ba3^i	95.92 (5)	Ba4—Ba2—O1B—C1B	−89.8 (15)
S12^i—Ba1—Ba4—Ba3^i	−55.06 (7)	Ba4^i—Ba2—O1B—C1B	47.9 (14)
Ba3—Ba1—Ba4—Ba3^i	107.868 (13)	Ba2—O1B—C1B—N2B	−82.6 (17)
Ba4^i—Ba1—Ba4—Ba3^i	53.990 (8)	Ba2—O1B—C1B—C6B	99.4 (14)
O1A—Ba1—Ba4—Ba3	150.9 (2)	O1B—C1B—N2B—C3B	1.5 (15)
O1A^i—Ba1—Ba4—Ba3	74.1 (3)	C6B—C1B—N2B—C3B	179.8 (10)
S11^i—Ba1—Ba4—Ba3	−96.38 (5)	O1B—C1B—N2B—C4B	−178.4 (8)
S11—Ba1—Ba4—Ba3	55.76 (7)	C6B—C1B—N2B—C4B	−0.1 (11)
S—Ba1—Ba4—Ba3	−53.877 (7)	C1B—N2B—C4B—C5B	−9.9 (12)
S12—Ba1—Ba4—Ba3	−11.95 (5)	C3B—N2B—C4B—C5B	170.2 (10)
S12^i—Ba1—Ba4—Ba3	−162.93 (7)	N2B—C4B—C5B—C6B	15.3 (12)
Ba3^i—Ba1—Ba4—Ba3	−107.868 (13)	C4B—C5B—C6B—C1B	−15.6 (12)
Ba4^i—Ba1—Ba4—Ba3	−53.878 (7)	O1B—C1B—C6B—C5B	−171.7 (9)
O1A—Ba1—Ba4—Ba2	−155.3 (2)	N2B—C1B—C6B—C5B	10.0 (11)
O1A^i—Ba1—Ba4—Ba2	128.0 (3)	S—Ba3—O1C—C1C	53.9 (15)
S11^i—Ba1—Ba4—Ba2	−42.50 (5)	S12—Ba3—O1C—C1C	−30.6 (12)
S11—Ba1—Ba4—Ba2	109.63 (7)	S21—Ba3—O1C—C1C	144.4 (12)
S—Ba1—Ba4—Ba2	0.0	S11—Ba3—O1C—C1C	57.5 (12)
S12—Ba1—Ba4—Ba2	41.93 (5)	S22—Ba3—O1C—C1C	−123.3 (12)
S12^i—Ba1—Ba4—Ba2	−109.05 (7)	Ba4^i—Ba3—O1C—C1C	−68.0 (12)
Ba3^i—Ba1—Ba4—Ba2	−53.992 (8)	Ba1—Ba3—O1C—C1C	18.4 (12)
Ba3—Ba1—Ba4—Ba2	53.877 (7)	Ba4—Ba3—O1C—C1C	96.5 (12)
Ba4^i—Ba1—Ba4—Ba2	0.0	Ba2—Ba3—O1C—C1C	−176.1 (11)
O1C—Ba3—S—Ba3^i	−41.2 (6)	Ba3—O1C—C1C—N2C	−123.8 (11)
S12—Ba3—S—Ba3^i	46.79 (6)	Ba3—O1C—C1C—C6C	55.6 (16)
S21—Ba3—S—Ba3^i	−135.16 (5)	O1C—C1C—N2C—C4C	174.3 (8)
S11—Ba3—S—Ba3^i	−44.89 (5)	C6C—C1C—N2C—C4C	−5.2 (11)
S22—Ba3—S—Ba3^i	136.30 (6)	O1C—C1C—N2C—C3C	3.6 (12)
Ba4^i—Ba3—S—Ba3^i	90.54 (7)	C6C—C1C—N2C—C3C	−175.8 (8)
Ba1—Ba3—S—Ba3^i	0.021 (7)	C1C—N2C—C4C—C5C	17.5 (13)
Ba4—Ba3—S—Ba3^i	−90.49 (7)	C3C—N2C—C4C—C5C	−171.4 (10)
Ba2—Ba3—S—Ba3^i	−179.979 (8)	N2C—C4C—C5C—C6C	−21.1 (14)
O1C—Ba3—S—Ba4^i	−131.7 (6)	O1C—C1C—C6C—C5C	171.9 (9)
S12—Ba3—S—Ba4^i	−43.75 (7)	N2C—C1C—C6C—C5C	−8.6 (11)
S21—Ba3—S—Ba4^i	134.30 (9)	C4C—C5C—C6C—C1C	18.5 (14)
S11—Ba3—S—Ba4^i	−135.42 (9)	Ba3—S11—C111—C113	−26.7 (6)
S22—Ba3—S—Ba4^i	45.76 (7)	Ba1—S11—C111—C113	83.6 (5)
Ba1—Ba3—S—Ba4^i	−90.52 (6)	Ba4—S11—C111—C113	−155.1 (6)
Ba4—Ba3—S—Ba4^i	178.97 (13)	Ba3—S11—C111—C112	92.7 (6)
Ba2—Ba3—S—Ba4^i	89.48 (6)	Ba1—S11—C111—C112	−157.0 (5)
O1C—Ba3—S—Ba4	49.3 (6)	Ba4—S11—C111—C112	−35.6 (6)
S12—Ba3—S—Ba4	137.28 (9)	Ba3—S11—C111—C114	−146.5 (5)
S21—Ba3—S—Ba4	−44.67 (7)	Ba1—S11—C111—C114	−36.2 (6)
S11—Ba3—S—Ba4	45.61 (7)	Ba4—S11—C111—C114	85.1 (6)
S22—Ba3—S—Ba4	−133.21 (9)	Ba3—S11—C111—C117	−97.8 (8)
Ba4^i—Ba3—S—Ba4	−178.97 (13)	Ba1—S11—C111—C117	12.5 (8)
Ba1—Ba3—S—Ba4	90.52 (6)	Ba4—S11—C111—C117	133.9 (8)
Ba2—Ba3—S—Ba4	−89.48 (6)	Ba3—S11—C111—C115	142.0 (8)
O1C—Ba3—S—Ba1	−41.2 (6)	Ba1—S11—C111—C115	−107.7 (8)
S12—Ba3—S—Ba1	46.77 (5)	Ba4—S11—C111—C115	13.7 (9)
S21—Ba3—S—Ba1	−135.18 (5)	Ba3—S11—C111—C116	22.2 (9)
S11—Ba3—S—Ba1	−44.91 (5)	Ba1—S11—C111—C116	132.5 (8)
S22—Ba3—S—Ba1	136.28 (5)	Ba4—S11—C111—C116	−106.1 (9)
Ba4^i—Ba3—S—Ba1	90.52 (6)	Ba3—S12—C121—C122	−40.4 (3)
Ba4—Ba3—S—Ba1	−90.52 (6)	Ba4^i—S12—C121—C122	68.6 (3)
Ba2—Ba3—S—Ba1	180.0	Ba1—S12—C121—C122	−152.3 (3)
O1C—Ba3—S—Ba2	138.8 (6)	Ba3—S12—C121—C123	−160.4 (3)
S12—Ba3—S—Ba2	−133.23 (5)	Ba4^i—S12—C121—C123	−51.4 (3)
S21—Ba3—S—Ba2	44.82 (5)	Ba1—S12—C121—C123	87.8 (4)
S11—Ba3—S—Ba2	135.09 (5)	Ba3—S12—C121—C124	79.3 (3)
S22—Ba3—S—Ba2	−43.72 (5)	Ba4^i—S12—C121—C124	−171.7 (3)
Ba4^i—Ba3—S—Ba2	−89.48 (6)	Ba1—S12—C121—C124	−32.6 (4)
Ba1—Ba3—S—Ba2	180.0	Ba3—S21—C211—C214	167.1 (5)
Ba4—Ba3—S—Ba2	89.48 (6)	Ba4—S21—C211—C214	−93.5 (5)
S4B—Ba4—S—Ba3	39.7 (16)	Ba2—S21—C211—C214	48.6 (5)
S4A—Ba4—S—Ba3	−10.1 (15)	Ba3—S21—C211—C215	−35.7 (6)
S12^i—Ba4—S—Ba3	−135.04 (10)	Ba4—S21—C211—C215	63.7 (6)
S21—Ba4—S—Ba3	44.62 (7)	Ba2—S21—C211—C215	−154.2 (6)
S11—Ba4—S—Ba3	−45.47 (7)	Ba3—S21—C211—C217	84.3 (6)
S22^i—Ba4—S—Ba3	135.68 (10)	Ba4—S21—C211—C217	−176.3 (6)
Ba3^i—Ba4—S—Ba3	−178.77 (13)	Ba2—S21—C211—C217	−34.1 (6)
Ba2—Ba4—S—Ba3	90.61 (7)	Ba3—S21—C211—C216	−155.7 (6)
Ba1—Ba4—S—Ba3	−89.39 (7)	Ba4—S21—C211—C216	−56.3 (6)
S4B—Ba4—S—Ba3^i	−141.5 (16)	Ba2—S21—C211—C216	85.8 (6)
S4A—Ba4—S—Ba3^i	168.7 (15)	Ba3—S21—C211—C212	47.0 (5)
S12^i—Ba4—S—Ba3^i	43.73 (7)	Ba4—S21—C211—C212	146.4 (5)
S21—Ba4—S—Ba3^i	−136.61 (9)	Ba2—S21—C211—C212	−71.5 (5)
S11—Ba4—S—Ba3^i	133.30 (9)	Ba3—S21—C211—C213	−72.9 (5)
S22^i—Ba4—S—Ba3^i	−45.54 (7)	Ba4—S21—C211—C213	26.5 (5)
Ba3—Ba4—S—Ba3^i	178.77 (13)	Ba2—S21—C211—C213	168.6 (5)
Ba2—Ba4—S—Ba3^i	−90.62 (7)	Ba3—S22—C221—C224	14.3 (4)
Ba1—Ba4—S—Ba3^i	89.38 (7)	Ba2—S22—C221—C224	115.0 (4)
S4B—Ba4—S—Ba4^i	−51.0 (16)	Ba4^i—S22—C221—C224	−100.0 (5)
S4A—Ba4—S—Ba4^i	−100.8 (15)	Ba3—S22—C221—C223	134.8 (4)
S12^i—Ba4—S—Ba4^i	134.22 (5)	Ba2—S22—C221—C223	−124.5 (4)
S21—Ba4—S—Ba4^i	−46.12 (6)	Ba4^i—S22—C221—C223	20.5 (6)
S11—Ba4—S—Ba4^i	−136.21 (6)	Ba3—S22—C221—C222	−104.9 (4)
S22^i—Ba4—S—Ba4^i	44.94 (5)	Ba2—S22—C221—C222	−4.3 (4)
Ba3^i—Ba4—S—Ba4^i	90.49 (6)	Ba4^i—S22—C221—C222	140.7 (4)
Ba3—Ba4—S—Ba4^i	−90.74 (9)	Ba4—S4A—C41—C44	−76.0 (10)
Ba2—Ba4—S—Ba4^i	−0.13 (2)	Ba4—S4A—C41—C43	164.6 (6)
Ba1—Ba4—S—Ba4^i	179.87 (2)	Ba4—S4A—C41—C42	49.6 (7)
S4B—Ba4—S—Ba1	129.1 (16)	Ba4—S4A—C41—S4B	−73.6 (16)
S4A—Ba4—S—Ba1	79.3 (15)	Ba4—S4B—C41—C44	−96.9 (12)
S12^i—Ba4—S—Ba1	−45.65 (5)	Ba4—S4B—C41—C43	150.8 (8)
S21—Ba4—S—Ba1	134.01 (4)	Ba4—S4B—C41—C42	19.6 (16)
S11—Ba4—S—Ba1	43.92 (5)	Ba4—S4B—C41—S4A	85.3 (19)
S22^i—Ba4—S—Ba1	−134.93 (5)

Symmetry code: (i) −x+1, y, −z+1.