Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805042017/ac6221sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805042017/ac6221Isup2.hkl |
CCDC reference: 298350
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (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
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.
[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) Å3 | Chunk, clear |
Z = 2 | 0.4 × 0.3 × 0.2 mm |
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 on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.036 | H-atom parameters constrained |
wR(F2) = 0.082 | w = 1/[σ2(Fo2) + (0.029P)2 + 14.7453P] where P = (Fo2 + 2Fc2)/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) |
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. |
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* |
U11 | U22 | U33 | U12 | U13 | U23 | |
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) |
Ba1—O1A | 2.699 (6) | C5C—C6C | 1.567 (12) |
Ba1—O1Ai | 2.699 (6) | C5C—H5CA | 0.9700 |
Ba1—S11i | 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—S12i | 3.290 (3) | C111—C112 | 1.521 (3) |
Ba1—Ba3i | 4.4763 (7) | C111—C114 | 1.521 (3) |
Ba1—Ba3 | 4.4764 (7) | C111—C117 | 1.521 (3) |
Ba1—Ba4i | 4.6049 (7) | C111—C115 | 1.521 (3) |
Ba1—Ba4 | 4.6050 (7) | C111—C116 | 1.521 (3) |
Ba2—O1Bi | 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—S22i | 3.221 (3) | C113—H11D | 0.9600 |
Ba2—S21 | 3.258 (2) | C113—H11E | 0.9600 |
Ba2—S21i | 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—Ba3i | 4.5375 (7) | C114—H11I | 0.9600 |
Ba2—Ba4 | 4.5762 (7) | C115—H11J | 0.9600 |
Ba2—Ba4i | 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—Ba4i | 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—S12i | 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—S22i | 3.250 (2) | C123—H12E | 0.9600 |
Ba4—Ba3i | 4.4670 (4) | C123—H12F | 0.9600 |
S—Ba3i | 3.1011 (3) | C124—H12G | 0.9600 |
S—Ba4i | 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—Ba4i | 3.183 (3) | C211—C217 | 1.521 (3) |
S22—C221 | 1.853 (6) | C211—C216 | 1.521 (3) |
S22—Ba4i | 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—O1Ai | 66.9 (3) | N2A—C4A—H4AA | 129.4 |
O1A—Ba1—S11i | 106.6 (2) | C4A—C5A—C6A | 110.9 (14) |
O1Ai—Ba1—S11i | 107.0 (2) | C4A—C5A—H5AA | 109.5 |
O1A—Ba1—S11 | 107.0 (2) | C6A—C5A—H5AA | 109.5 |
O1Ai—Ba1—S11 | 106.6 (2) | C4A—C5A—H5AB | 109.5 |
S11i—Ba1—S11 | 139.51 (8) | C6A—C5A—H5AB | 109.5 |
O1A—Ba1—S | 146.53 (16) | H5AA—C5A—H5AB | 108.0 |
O1Ai—Ba1—S | 146.53 (16) | C5A—C6A—C1A | 97.3 (12) |
S11i—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 |
O1Ai—Ba1—S12 | 77.56 (16) | C1A—C6A—H6AB | 112.3 |
S11i—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—S12i | 77.55 (16) | O1B—C1B—C6B | 126.0 (9) |
O1Ai—Ba1—S12i | 144.47 (17) | N2B—C1B—C6B | 107.7 (8) |
S11i—Ba1—S12i | 83.72 (7) | C1B—N2B—C3B | 123.2 (9) |
S11—Ba1—S12i | 82.02 (7) | C1B—N2B—C4B | 116.7 (9) |
S—Ba1—S12i | 68.99 (4) | C3B—N2B—C4B | 120.1 (9) |
S12—Ba1—S12i | 137.97 (8) | N2B—C3B—H3BA | 109.5 |
O1A—Ba1—Ba3i | 109.10 (17) | N2B—C3B—H3BB | 109.5 |
O1Ai—Ba1—Ba3i | 151.2 (2) | H3BA—C3B—H3BB | 109.5 |
S11i—Ba1—Ba3i | 45.16 (5) | N2B—C3B—H3BC | 109.5 |
S11—Ba1—Ba3i | 101.89 (4) | H3BA—C3B—H3BC | 109.5 |
S—Ba1—Ba3i | 43.847 (8) | H3BB—C3B—H3BC | 109.5 |
S12—Ba1—Ba3i | 101.24 (4) | N2B—C4B—C5B | 102.7 (8) |
S12i—Ba1—Ba3i | 44.59 (5) | N2B—C4B—H4BA | 111.2 |
O1A—Ba1—Ba3 | 151.2 (2) | C5B—C4B—H4BA | 111.2 |
O1Ai—Ba1—Ba3 | 109.10 (17) | N2B—C4B—H4BB | 111.2 |
S11i—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 |
S12i—Ba1—Ba3 | 101.24 (4) | C6B—C5B—H5BA | 110.5 |
Ba3i—Ba1—Ba3 | 87.693 (17) | C4B—C5B—H5BB | 110.5 |
O1A—Ba1—Ba4i | 149.9 (2) | C6B—C5B—H5BB | 110.5 |
O1Ai—Ba1—Ba4i | 109.09 (19) | H5BA—C5B—H5BB | 108.7 |
S11i—Ba1—Ba4i | 44.40 (4) | C5B—C6B—C1B | 103.9 (9) |
S11—Ba1—Ba4i | 102.70 (5) | C5B—C6B—H6BA | 111.0 |
S—Ba1—Ba4i | 44.391 (9) | C1B—C6B—H6BA | 111.0 |
S12—Ba1—Ba4i | 43.72 (4) | C5B—C6B—H6BB | 111.0 |
S12i—Ba1—Ba4i | 102.13 (5) | C1B—C6B—H6BB | 111.0 |
Ba3i—Ba1—Ba4i | 59.047 (10) | H6BA—C6B—H6BB | 109.0 |
Ba3—Ba1—Ba4i | 58.911 (10) | C1C—O1C—Ba3 | 157.3 (4) |
O1A—Ba1—Ba4 | 109.09 (19) | O1C—C1C—N2C | 125.0 (7) |
O1Ai—Ba1—Ba4 | 149.9 (2) | O1C—C1C—C6C | 126.8 (7) |
S11i—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) |
S12i—Ba1—Ba4 | 43.72 (4) | N2C—C3C—H3CA | 109.5 |
Ba3i—Ba1—Ba4 | 58.910 (10) | N2C—C3C—H3CB | 109.5 |
Ba3—Ba1—Ba4 | 59.047 (10) | H3CA—C3C—H3CB | 109.5 |
Ba4i—Ba1—Ba4 | 88.782 (18) | N2C—C3C—H3CC | 109.5 |
O1Bi—Ba2—O1B | 72.4 (2) | H3CA—C3C—H3CC | 109.5 |
O1Bi—Ba2—S22 | 123.71 (15) | H3CB—C3C—H3CC | 109.5 |
O1B—Ba2—S22 | 89.69 (15) | N2C—C4C—C5C | 104.5 (8) |
O1Bi—Ba2—S22i | 89.69 (15) | N2C—C4C—H4CA | 110.8 |
O1B—Ba2—S22i | 123.71 (15) | C5C—C4C—H4CA | 110.8 |
S22—Ba2—S22i | 140.17 (8) | N2C—C4C—H4CB | 110.8 |
O1Bi—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) |
S22i—Ba2—S21 | 84.30 (6) | C4C—C5C—H5CA | 110.9 |
O1Bi—Ba2—S21i | 139.12 (13) | C6C—C5C—H5CA | 110.9 |
O1B—Ba2—S21i | 79.41 (12) | C4C—C5C—H5CB | 110.9 |
S22—Ba2—S21i | 84.30 (6) | C6C—C5C—H5CB | 110.9 |
S22i—Ba2—S21i | 81.82 (6) | H5CA—C5C—H5CB | 108.9 |
S21—Ba2—S21i | 138.45 (8) | C1C—C6C—C5C | 103.4 (8) |
O1Bi—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 |
S22i—Ba2—S | 70.08 (4) | C5C—C6C—H6CB | 111.1 |
S21—Ba2—S | 69.23 (4) | H6CA—C6C—H6CB | 109.0 |
S21i—Ba2—S | 69.23 (4) | C113—C111—C112 | 109.49 (10) |
O1Bi—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) |
S22i—Ba2—Ba3 | 102.26 (4) | C112—C111—C117 | 139.1 (10) |
S21—Ba2—Ba3 | 44.35 (4) | C114—C111—C117 | 45.6 (7) |
S21i—Ba2—Ba3 | 101.37 (4) | C113—C111—C115 | 140.6 (10) |
S—Ba2—Ba3 | 43.111 (9) | C112—C111—C115 | 46.2 (7) |
O1Bi—Ba2—Ba3i | 133.29 (15) | C114—C111—C115 | 66.6 (7) |
O1B—Ba2—Ba3i | 119.50 (12) | C117—C111—C115 | 109.45 (10) |
S22—Ba2—Ba3i | 102.26 (4) | C113—C111—C116 | 46.2 (7) |
S22i—Ba2—Ba3i | 44.79 (4) | C112—C111—C116 | 66.0 (8) |
S21—Ba2—Ba3i | 101.37 (4) | C114—C111—C116 | 139.0 (10) |
S21i—Ba2—Ba3i | 44.35 (4) | C117—C111—C116 | 109.44 (10) |
S—Ba2—Ba3i | 43.110 (9) | C115—C111—C116 | 109.44 (10) |
Ba3—Ba2—Ba3i | 86.220 (17) | C113—C111—S11 | 108.3 (6) |
O1Bi—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) |
S22i—Ba2—Ba4 | 45.26 (4) | C115—C111—S11 | 109.5 (9) |
S21—Ba2—Ba4 | 44.61 (4) | C116—C111—S11 | 109.1 (9) |
S21i—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 |
Ba3i—Ba2—Ba4 | 58.699 (10) | C111—C112—H11C | 109.5 |
O1Bi—Ba2—Ba4i | 167.59 (15) | H11A—C112—H11C | 109.5 |
O1B—Ba2—Ba4i | 99.76 (13) | H11B—C112—H11C | 109.5 |
S22—Ba2—Ba4i | 45.26 (4) | C111—C113—H11D | 109.5 |
S22i—Ba2—Ba4i | 102.71 (5) | C111—C113—H11E | 109.5 |
S21—Ba2—Ba4i | 102.01 (4) | H11D—C113—H11E | 109.5 |
S21i—Ba2—Ba4i | 44.61 (4) | C111—C113—H11F | 109.5 |
S—Ba2—Ba4i | 44.744 (9) | H11D—C113—H11F | 109.5 |
Ba3—Ba2—Ba4i | 58.700 (10) | H11E—C113—H11F | 109.5 |
Ba3i—Ba2—Ba4i | 58.834 (10) | C111—C114—H11G | 109.5 |
Ba4—Ba2—Ba4i | 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—Ba4i | 140.60 (10) | H11N—C116—H11O | 109.5 |
S—Ba3—Ba4i | 46.151 (5) | C111—C117—H11P | 109.5 |
S12—Ba3—Ba4i | 45.44 (5) | C111—C117—H11Q | 109.5 |
S21—Ba3—Ba4i | 105.85 (4) | H11P—C117—H11Q | 109.5 |
S11—Ba3—Ba4i | 105.88 (5) | C111—C117—H11R | 109.5 |
S22—Ba3—Ba4i | 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) |
Ba4i—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 |
Ba4i—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 |
Ba4i—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—S12i | 125.9 (6) | C214—C211—C215 | 135.1 (3) |
S4A—Ba4—S12i | 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) |
S12i—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) |
S12i—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) |
S12i—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—S22i | 110.4 (5) | C212—C211—C213 | 109.44 (9) |
S4A—Ba4—S22i | 115.80 (12) | C214—C211—S21 | 109.51 (8) |
S12i—Ba4—S22i | 83.03 (3) | C215—C211—S21 | 109.49 (8) |
S21—Ba4—S22i | 84.53 (6) | C217—C211—S21 | 109.47 (8) |
S—Ba4—S22i | 70.44 (7) | C216—C211—S21 | 109.46 (8) |
S11—Ba4—S22i | 140.19 (7) | C212—C211—S21 | 109.47 (8) |
S4B—Ba4—Ba3i | 147.8 (4) | C213—C211—S21 | 109.44 (8) |
S4A—Ba4—Ba3i | 143.49 (8) | C211—C212—H21A | 109.5 |
S12i—Ba4—Ba3i | 44.73 (5) | C211—C212—H21B | 109.5 |
S21—Ba4—Ba3i | 103.59 (4) | H21A—C212—H21B | 109.5 |
S—Ba4—Ba3i | 43.965 (6) | C211—C212—H21C | 109.5 |
S11—Ba4—Ba3i | 101.41 (5) | H21A—C212—H21C | 109.5 |
S22i—Ba4—Ba3i | 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 |
S12i—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 |
S22i—Ba4—Ba3 | 103.04 (5) | C211—C214—H21G | 109.5 |
Ba3i—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 |
S12i—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 |
S22i—Ba4—Ba2 | 44.74 (5) | H21J—C215—H21K | 109.5 |
Ba3i—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 |
S12i—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 |
S22i—Ba4—Ba1 | 103.59 (5) | H21N—C216—H21O | 109.5 |
Ba3i—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—Ba3i | 178.77 (13) | C211—C217—H21R | 109.5 |
Ba3—S—Ba4i | 89.886 (8) | H21P—C217—H21R | 109.5 |
Ba3i—S—Ba4i | 90.125 (8) | H21Q—C217—H21R | 109.5 |
Ba3—S—Ba4 | 90.127 (8) | C224—C221—C223 | 109.50 (10) |
Ba3i—S—Ba4 | 89.884 (8) | C224—C221—C222 | 109.48 (10) |
Ba4i—S—Ba4 | 178.97 (13) | C223—C221—C222 | 109.44 (10) |
Ba3—S—Ba1 | 89.39 (7) | C224—C221—S22 | 109.0 (6) |
Ba3i—S—Ba1 | 89.38 (7) | C223—C221—S22 | 110.7 (5) |
Ba4i—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 |
Ba3i—S—Ba2 | 90.62 (7) | H22A—C222—H22B | 109.5 |
Ba4i—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—Ba4i | 127.2 (2) | C44—C41—C42 | 110.1 (10) |
Ba3—S12—Ba4i | 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) |
Ba4i—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—Ba4i | 145.7 (2) | S4A—C41—S4B | 21.4 (8) |
Ba3—S22—Ba4i | 87.72 (6) | C41—C42—H42A | 109.5 |
Ba2—S22—Ba4i | 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) | Ba3i—Ba4—S—Ba1 | −89.38 (7) |
O1Ai—Ba1—Ba3—O1C | −32.9 (3) | Ba3—Ba4—S—Ba1 | 89.39 (7) |
S11i—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) | S12i—Ba4—S—Ba2 | 134.35 (5) |
S12i—Ba1—Ba3—O1C | 128.37 (13) | S21—Ba4—S—Ba2 | −45.99 (4) |
Ba3i—Ba1—Ba3—O1C | 171.08 (13) | S11—Ba4—S—Ba2 | −136.08 (5) |
Ba4i—Ba1—Ba3—O1C | −134.14 (13) | S22i—Ba4—S—Ba2 | 45.07 (5) |
Ba4—Ba1—Ba3—O1C | 116.42 (13) | Ba3i—Ba4—S—Ba2 | 90.62 (7) |
O1A—Ba1—Ba3—S | −127.3 (3) | Ba3—Ba4—S—Ba2 | −90.61 (7) |
O1Ai—Ba1—Ba3—S | 156.0 (2) | Ba1—Ba4—S—Ba2 | 180.0 |
S11i—Ba1—Ba3—S | 43.14 (5) | O1A—Ba1—S—Ba3 | 135.9 (4) |
S11—Ba1—Ba3—S | −109.32 (6) | O1Ai—Ba1—S—Ba3 | −44.1 (4) |
S12—Ba1—Ba3—S | 108.59 (6) | S11i—Ba1—S—Ba3 | −134.50 (5) |
S12i—Ba1—Ba3—S | −42.72 (5) | S11—Ba1—S—Ba3 | 45.50 (5) |
Ba3i—Ba1—Ba3—S | 0.0 | S12—Ba1—S—Ba3 | −45.46 (5) |
Ba4i—Ba1—Ba3—S | 54.774 (8) | S12i—Ba1—S—Ba3 | 134.54 (5) |
Ba4—Ba1—Ba3—S | −54.658 (8) | Ba3i—Ba1—S—Ba3 | 180.0 |
O1A—Ba1—Ba3—S12 | 124.1 (3) | Ba4i—Ba1—S—Ba3 | −89.881 (8) |
O1Ai—Ba1—Ba3—S12 | 47.5 (2) | Ba4—Ba1—S—Ba3 | 90.122 (8) |
S11i—Ba1—Ba3—S12 | −65.44 (8) | O1A—Ba1—S—Ba3i | −44.1 (4) |
S11—Ba1—Ba3—S12 | 142.10 (9) | O1Ai—Ba1—S—Ba3i | 135.9 (4) |
S—Ba1—Ba3—S12 | −108.59 (6) | S11i—Ba1—S—Ba3i | 45.50 (5) |
S12i—Ba1—Ba3—S12 | −151.30 (6) | S11—Ba1—S—Ba3i | −134.50 (5) |
Ba3i—Ba1—Ba3—S12 | −108.59 (6) | S12—Ba1—S—Ba3i | 134.54 (5) |
Ba4i—Ba1—Ba3—S12 | −53.81 (6) | S12i—Ba1—S—Ba3i | −45.46 (5) |
Ba4—Ba1—Ba3—S12 | −163.24 (6) | Ba3—Ba1—S—Ba3i | 180.0 |
O1A—Ba1—Ba3—S21 | −82.7 (3) | Ba4i—Ba1—S—Ba3i | 90.120 (8) |
O1Ai—Ba1—Ba3—S21 | −159.3 (2) | Ba4—Ba1—S—Ba3i | −89.878 (8) |
S11i—Ba1—Ba3—S21 | 87.76 (6) | O1A—Ba1—S—Ba4i | −134.2 (4) |
S11—Ba1—Ba3—S21 | −64.71 (7) | O1Ai—Ba1—S—Ba4i | 45.8 (4) |
S—Ba1—Ba3—S21 | 44.61 (4) | S11i—Ba1—S—Ba4i | −44.62 (5) |
S12—Ba1—Ba3—S21 | 153.20 (8) | S11—Ba1—S—Ba4i | 135.38 (5) |
S12i—Ba1—Ba3—S21 | 1.89 (7) | S12—Ba1—S—Ba4i | 44.42 (5) |
Ba3i—Ba1—Ba3—S21 | 44.61 (4) | S12i—Ba1—S—Ba4i | −135.58 (5) |
Ba4i—Ba1—Ba3—S21 | 99.38 (5) | Ba3i—Ba1—S—Ba4i | −90.120 (8) |
Ba4—Ba1—Ba3—S21 | −10.05 (4) | Ba3—Ba1—S—Ba4i | 89.881 (8) |
O1A—Ba1—Ba3—S11 | −18.0 (3) | Ba4—Ba1—S—Ba4i | 180.0 |
O1Ai—Ba1—Ba3—S11 | −94.6 (2) | O1A—Ba1—S—Ba4 | 45.8 (4) |
S11i—Ba1—Ba3—S11 | 152.46 (6) | O1Ai—Ba1—S—Ba4 | −134.2 (4) |
S—Ba1—Ba3—S11 | 109.32 (6) | S11i—Ba1—S—Ba4 | 135.38 (5) |
S12—Ba1—Ba3—S11 | −142.10 (9) | S11—Ba1—S—Ba4 | −44.62 (5) |
S12i—Ba1—Ba3—S11 | 66.60 (8) | S12—Ba1—S—Ba4 | −135.58 (5) |
Ba3i—Ba1—Ba3—S11 | 109.32 (6) | S12i—Ba1—S—Ba4 | 44.42 (5) |
Ba4i—Ba1—Ba3—S11 | 164.09 (6) | Ba3i—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) | Ba4i—Ba1—S—Ba4 | 180.0 |
O1Ai—Ba1—Ba3—S22 | 112.3 (2) | O1A—Ba1—S—Ba2 | 145 (100) |
S11i—Ba1—Ba3—S22 | −0.60 (7) | O1Ai—Ba1—S—Ba2 | −35 (100) |
S11—Ba1—Ba3—S22 | −153.06 (8) | S11i—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) |
S12i—Ba1—Ba3—S22 | −86.46 (7) | S12i—Ba1—S—Ba2 | 143 (100) |
Ba3i—Ba1—Ba3—S22 | −43.74 (5) | Ba3i—Ba1—S—Ba2 | −171 (100) |
Ba4i—Ba1—Ba3—S22 | 11.03 (5) | Ba3—Ba1—S—Ba2 | 9 (100) |
Ba4—Ba1—Ba3—S22 | −98.40 (5) | Ba4i—Ba1—S—Ba2 | −81 (100) |
O1A—Ba1—Ba3—Ba4i | 177.9 (3) | Ba4—Ba1—S—Ba2 | 99 (100) |
O1Ai—Ba1—Ba3—Ba4i | 101.3 (2) | O1Bi—Ba2—S—Ba3 | −76.1 (2) |
S11i—Ba1—Ba3—Ba4i | −11.63 (5) | O1B—Ba2—S—Ba3 | 103.9 (2) |
S11—Ba1—Ba3—Ba4i | −164.09 (6) | S22—Ba2—S—Ba3 | 44.15 (5) |
S—Ba1—Ba3—Ba4i | −54.774 (8) | S22i—Ba2—S—Ba3 | −135.85 (5) |
S12—Ba1—Ba3—Ba4i | 53.81 (6) | S21—Ba2—S—Ba3 | −44.45 (5) |
S12i—Ba1—Ba3—Ba4i | −97.49 (5) | S21i—Ba2—S—Ba3 | 135.55 (5) |
Ba3i—Ba1—Ba3—Ba4i | −54.775 (8) | Ba3i—Ba2—S—Ba3 | 180.0 |
Ba4—Ba1—Ba3—Ba4i | −109.432 (14) | Ba4—Ba2—S—Ba3 | −90.122 (8) |
O1A—Ba1—Ba3—Ba4 | −72.6 (3) | Ba4i—Ba2—S—Ba3 | 89.881 (8) |
O1Ai—Ba1—Ba3—Ba4 | −149.3 (2) | O1Bi—Ba2—S—Ba3i | 103.9 (2) |
S11i—Ba1—Ba3—Ba4 | 97.80 (5) | O1B—Ba2—S—Ba3i | −76.1 (2) |
S11—Ba1—Ba3—Ba4 | −54.66 (6) | S22—Ba2—S—Ba3i | −135.85 (5) |
S—Ba1—Ba3—Ba4 | 54.658 (8) | S22i—Ba2—S—Ba3i | 44.15 (5) |
S12—Ba1—Ba3—Ba4 | 163.24 (6) | S21—Ba2—S—Ba3i | 135.55 (5) |
S12i—Ba1—Ba3—Ba4 | 11.94 (5) | S21i—Ba2—S—Ba3i | −44.45 (5) |
Ba3i—Ba1—Ba3—Ba4 | 54.657 (8) | Ba3—Ba2—S—Ba3i | 180.0 |
Ba4i—Ba1—Ba3—Ba4 | 109.432 (14) | Ba4—Ba2—S—Ba3i | 89.878 (8) |
O1A—Ba1—Ba3—Ba2 | −127.3 (3) | Ba4i—Ba2—S—Ba3i | −90.120 (8) |
O1Ai—Ba1—Ba3—Ba2 | 156.0 (2) | O1Bi—Ba2—S—Ba4i | −166.0 (2) |
S11i—Ba1—Ba3—Ba2 | 43.14 (5) | O1B—Ba2—S—Ba4i | 14.0 (2) |
S11—Ba1—Ba3—Ba2 | −109.32 (6) | S22—Ba2—S—Ba4i | −45.73 (5) |
S—Ba1—Ba3—Ba2 | 0.0 | S22i—Ba2—S—Ba4i | 134.27 (5) |
S12—Ba1—Ba3—Ba2 | 108.59 (6) | S21—Ba2—S—Ba4i | −134.33 (5) |
S12i—Ba1—Ba3—Ba2 | −42.72 (5) | S21i—Ba2—S—Ba4i | 45.67 (5) |
Ba3i—Ba1—Ba3—Ba2 | 0.0 | Ba3—Ba2—S—Ba4i | −89.881 (8) |
Ba4i—Ba1—Ba3—Ba2 | 54.774 (8) | Ba3i—Ba2—S—Ba4i | 90.120 (8) |
Ba4—Ba1—Ba3—Ba2 | −54.658 (8) | Ba4—Ba2—S—Ba4i | 180.0 |
O1Bi—Ba2—Ba3—O1C | −29.3 (2) | O1Bi—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) |
S22i—Ba2—Ba3—O1C | −126.05 (17) | S22i—Ba2—S—Ba4 | −45.73 (5) |
S21—Ba2—Ba3—O1C | −57.62 (18) | S21—Ba2—S—Ba4 | 45.67 (5) |
S21i—Ba2—Ba3—O1C | 149.97 (17) | S21i—Ba2—S—Ba4 | −134.33 (5) |
S—Ba2—Ba3—O1C | −168.13 (17) | Ba3—Ba2—S—Ba4 | 90.122 (8) |
Ba3i—Ba2—Ba3—O1C | −168.13 (17) | Ba3i—Ba2—S—Ba4 | −89.878 (8) |
Ba4—Ba2—Ba3—O1C | −112.77 (17) | Ba4i—Ba2—S—Ba4 | 180.0 |
Ba4i—Ba2—Ba3—O1C | 136.40 (17) | O1Bi—Ba2—S—Ba1 | −85 (83) |
O1Bi—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) | S22i—Ba2—S—Ba1 | −145 (100) |
S22i—Ba2—Ba3—S | 42.08 (5) | S21—Ba2—S—Ba1 | −53 (83) |
S21—Ba2—Ba3—S | 110.50 (6) | S21i—Ba2—S—Ba1 | 127 (100) |
S21i—Ba2—Ba3—S | −41.91 (4) | Ba3—Ba2—S—Ba1 | −9 (83) |
Ba3i—Ba2—Ba3—S | 0.0 | Ba3i—Ba2—S—Ba1 | 171 (100) |
Ba4—Ba2—Ba3—S | 55.353 (8) | Ba4—Ba2—S—Ba1 | −99 (83) |
Ba4i—Ba2—Ba3—S | −55.471 (8) | Ba4i—Ba2—S—Ba1 | 81 (100) |
O1Bi—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) |
S22i—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) |
S21i—Ba2—Ba3—S12 | 4.41 (7) | Ba4i—Ba3—S11—C111 | 137.8 (3) |
S—Ba2—Ba3—S12 | 46.32 (5) | Ba1—Ba3—S11—C111 | 123.2 (3) |
Ba3i—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) |
Ba4i—Ba2—Ba3—S12 | −9.15 (5) | O1C—Ba3—S11—Ba1 | −132.95 (11) |
O1Bi—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) |
S22i—Ba2—Ba3—S21 | −68.42 (8) | S22—Ba3—S11—Ba1 | 48.27 (13) |
S21i—Ba2—Ba3—S21 | −152.41 (6) | Ba4i—Ba3—S11—Ba1 | 14.57 (6) |
S—Ba2—Ba3—S21 | −110.50 (6) | Ba4—Ba3—S11—Ba1 | 91.90 (6) |
Ba3i—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) |
Ba4i—Ba2—Ba3—S21 | −165.97 (6) | S—Ba3—S11—Ba4 | −45.58 (6) |
O1Bi—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) |
S22i—Ba2—Ba3—S11 | −2.15 (7) | Ba4i—Ba3—S11—Ba4 | −77.33 (5) |
S21—Ba2—Ba3—S11 | 66.27 (7) | Ba1—Ba3—S11—Ba4 | −91.90 (6) |
S21i—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) |
Ba3i—Ba2—Ba3—S11 | −44.23 (5) | O1Ai—Ba1—S11—C111 | −29.3 (3) |
Ba4—Ba2—Ba3—S11 | 11.12 (5) | S11i—Ba1—S11—C111 | −174.2 (2) |
Ba4i—Ba2—Ba3—S11 | −99.70 (5) | S—Ba1—S11—C111 | −174.2 (2) |
O1Bi—Ba2—Ba3—S22 | −109.59 (17) | S12—Ba1—S11—C111 | −104.3 (2) |
O1B—Ba2—Ba3—S22 | −16.37 (17) | S12i—Ba1—S11—C111 | 115.3 (2) |
S22i—Ba2—Ba3—S22 | 153.71 (6) | Ba3i—Ba1—S11—C111 | 155.5 (2) |
S21—Ba2—Ba3—S22 | −137.86 (9) | Ba3—Ba1—S11—C111 | −130.0 (3) |
S21i—Ba2—Ba3—S22 | 69.73 (7) | Ba4i—Ba1—S11—C111 | −144.0 (2) |
S—Ba2—Ba3—S22 | 111.63 (6) | Ba4—Ba1—S11—C111 | 141.2 (3) |
Ba3i—Ba2—Ba3—S22 | 111.63 (6) | O1A—Ba1—S11—Ba3 | 171.05 (17) |
Ba4—Ba2—Ba3—S22 | 166.98 (6) | O1Ai—Ba1—S11—Ba3 | 100.71 (18) |
Ba4i—Ba2—Ba3—S22 | 56.16 (6) | S11i—Ba1—S11—Ba3 | −44.17 (3) |
O1Bi—Ba2—Ba3—Ba4i | −165.75 (16) | S—Ba1—S11—Ba3 | −44.17 (3) |
O1B—Ba2—Ba3—Ba4i | −72.54 (16) | S12—Ba1—S11—Ba3 | 25.71 (6) |
S22—Ba2—Ba3—Ba4i | −56.16 (6) | S12i—Ba1—S11—Ba3 | −114.64 (6) |
S22i—Ba2—Ba3—Ba4i | 97.55 (5) | Ba3i—Ba1—S11—Ba3 | −74.49 (5) |
S21—Ba2—Ba3—Ba4i | 165.97 (6) | Ba4i—Ba1—S11—Ba3 | −13.92 (5) |
S21i—Ba2—Ba3—Ba4i | 13.57 (4) | Ba4—Ba1—S11—Ba3 | −88.78 (6) |
S—Ba2—Ba3—Ba4i | 55.471 (8) | O1A—Ba1—S11—Ba4 | −100.17 (17) |
Ba3i—Ba2—Ba3—Ba4i | 55.471 (8) | O1Ai—Ba1—S11—Ba4 | −170.51 (18) |
Ba4—Ba2—Ba3—Ba4i | 110.824 (14) | S11i—Ba1—S11—Ba4 | 44.61 (4) |
O1Bi—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) | S12i—Ba1—S11—Ba4 | −25.86 (6) |
S22i—Ba2—Ba3—Ba1 | 42.08 (5) | Ba3i—Ba1—S11—Ba4 | 14.28 (6) |
S21—Ba2—Ba3—Ba1 | 110.50 (6) | Ba3—Ba1—S11—Ba4 | 88.78 (6) |
S21i—Ba2—Ba3—Ba1 | −41.91 (4) | Ba4i—Ba1—S11—Ba4 | 74.85 (6) |
S—Ba2—Ba3—Ba1 | 0.0 | S4B—Ba4—S11—C111 | 21.9 (7) |
Ba3i—Ba2—Ba3—Ba1 | 0.0 | S4A—Ba4—S11—C111 | 8.9 (4) |
Ba4—Ba2—Ba3—Ba1 | 55.353 (8) | S12i—Ba4—S11—C111 | −103.6 (3) |
Ba4i—Ba2—Ba3—Ba1 | −55.471 (8) | S21—Ba4—S11—C111 | 112.8 (3) |
O1Bi—Ba2—Ba3—Ba4 | 83.43 (16) | S—Ba4—S11—C111 | −175.7 (3) |
O1B—Ba2—Ba3—Ba4 | 176.64 (16) | S22i—Ba4—S11—C111 | −174.0 (3) |
S22—Ba2—Ba3—Ba4 | −166.98 (6) | Ba3i—Ba4—S11—C111 | −144.6 (3) |
S22i—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) |
S21i—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) |
Ba3i—Ba2—Ba3—Ba4 | −55.353 (8) | S4A—Ba4—S11—Ba3 | −131.31 (18) |
Ba4i—Ba2—Ba3—Ba4 | −110.824 (14) | S12i—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) | S22i—Ba4—S11—Ba3 | 45.85 (12) |
S21—Ba3—Ba4—S4B | −56.5 (7) | Ba3i—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) |
Ba4i—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) | S12i—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) | S22i—Ba4—S11—Ba1 | −43.62 (12) |
S21—Ba3—Ba4—S4A | −70.8 (2) | Ba3i—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) |
Ba4i—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—S12i | −126.26 (13) | S11—Ba3—S21—C211 | 92.23 (17) |
S—Ba3—Ba4—S12i | 43.24 (10) | S22—Ba3—S21—C211 | −121.31 (17) |
S12—Ba3—Ba4—S12i | 0.40 (7) | Ba4i—Ba3—S21—C211 | −162.68 (16) |
S21—Ba3—Ba4—S12i | 154.11 (8) | Ba1—Ba3—S21—C211 | 132.44 (16) |
S11—Ba3—Ba4—S12i | −66.12 (8) | Ba4—Ba3—S21—C211 | 120.06 (18) |
S22—Ba3—Ba4—S12i | 89.40 (7) | Ba2—Ba3—S21—C211 | −149.94 (19) |
Ba4i—Ba3—Ba4—S12i | 43.98 (5) | O1C—Ba3—S21—Ba4 | −123.45 (11) |
Ba1—Ba3—Ba4—S12i | −12.44 (5) | S—Ba3—S21—Ba4 | 44.81 (6) |
Ba2—Ba3—Ba4—S12i | 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) | Ba4i—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) |
Ba4i—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) | Ba4i—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) |
Ba4i—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) | S12i—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) | S22i—Ba4—S21—C211 | 134.74 (18) |
S21—Ba3—Ba4—S11 | −139.77 (4) | Ba3i—Ba4—S21—C211 | 176.53 (17) |
S22—Ba3—Ba4—S11 | 155.52 (8) | Ba3—Ba4—S21—C211 | −110.72 (19) |
Ba4i—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—S22i | 147.99 (13) | S4A—Ba4—S21—Ba3 | 130.19 (12) |
S—Ba3—Ba4—S22i | −42.51 (10) | S12i—Ba4—S21—Ba3 | −42.86 (11) |
S12—Ba3—Ba4—S22i | −85.35 (7) | S—Ba4—S21—Ba3 | −43.37 (6) |
S21—Ba3—Ba4—S22i | 68.36 (7) | S11—Ba4—S21—Ba3 | 27.44 (4) |
S11—Ba3—Ba4—S22i | −151.87 (8) | S22i—Ba4—S21—Ba3 | −114.54 (6) |
S22—Ba3—Ba4—S22i | 3.65 (7) | Ba3i—Ba4—S21—Ba3 | −72.76 (4) |
Ba4i—Ba3—Ba4—S22i | −41.77 (5) | Ba2—Ba4—S21—Ba3 | −89.76 (6) |
Ba1—Ba3—Ba4—S22i | −98.18 (5) | Ba1—Ba4—S21—Ba3 | −11.83 (5) |
Ba2—Ba3—Ba4—S22i | 13.19 (4) | S4B—Ba4—S21—Ba2 | −135.0 (4) |
O1C—Ba3—Ba4—Ba3i | −168.64 (12) | S4A—Ba4—S21—Ba2 | −140.06 (12) |
S—Ba3—Ba4—Ba3i | 0.85 (9) | S12i—Ba4—S21—Ba2 | 46.90 (11) |
S12—Ba3—Ba4—Ba3i | −41.99 (5) | S—Ba4—S21—Ba2 | 46.38 (6) |
S21—Ba3—Ba4—Ba3i | 111.72 (6) | S11—Ba4—S21—Ba2 | 117.20 (8) |
S11—Ba3—Ba4—Ba3i | −108.50 (7) | S22i—Ba4—S21—Ba2 | −24.78 (6) |
S22—Ba3—Ba4—Ba3i | 47.02 (5) | Ba3i—Ba4—S21—Ba2 | 17.00 (5) |
Ba4i—Ba3—Ba4—Ba3i | 1.60 (2) | Ba3—Ba4—S21—Ba2 | 89.76 (6) |
Ba1—Ba3—Ba4—Ba3i | −54.820 (12) | Ba1—Ba4—S21—Ba2 | 77.93 (4) |
Ba2—Ba3—Ba4—Ba3i | 56.557 (12) | O1Bi—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) | S22i—Ba2—S21—C211 | −122.4 (3) |
S21—Ba3—Ba4—Ba2 | 55.17 (6) | S21i—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) |
Ba4i—Ba3—Ba4—Ba2 | −54.959 (14) | Ba3i—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) | Ba4i—Ba2—S21—C211 | 135.8 (3) |
S—Ba3—Ba4—Ba1 | 55.67 (9) | O1Bi—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) | S22i—Ba2—S21—Ba3 | 114.04 (6) |
S22—Ba3—Ba4—Ba1 | 101.84 (5) | S21i—Ba2—S21—Ba3 | 43.21 (3) |
Ba4i—Ba3—Ba4—Ba1 | 56.418 (14) | S—Ba2—S21—Ba3 | 43.21 (3) |
Ba2—Ba3—Ba4—Ba1 | 111.377 (7) | Ba3i—Ba2—S21—Ba3 | 72.43 (5) |
O1Bi—Ba2—Ba4—S4B | −7.1 (5) | Ba4—Ba2—S21—Ba3 | 89.01 (6) |
O1B—Ba2—Ba4—S4B | −56.9 (7) | Ba4i—Ba2—S21—Ba3 | 12.22 (5) |
S22—Ba2—Ba4—S4B | 121.0 (5) | O1Bi—Ba2—S21—Ba4 | 115.79 (16) |
S22i—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) |
S21i—Ba2—Ba4—S4B | −152.2 (5) | S22i—Ba2—S21—Ba4 | 25.03 (6) |
S—Ba2—Ba4—S4B | 164.6 (5) | S21i—Ba2—S21—Ba4 | −45.80 (3) |
Ba3—Ba2—Ba4—S4B | 111.6 (5) | S—Ba2—S21—Ba4 | −45.80 (3) |
Ba3i—Ba2—Ba4—S4B | −142.3 (5) | Ba3—Ba2—S21—Ba4 | −89.01 (6) |
Ba4i—Ba2—Ba4—S4B | 164.6 (5) | Ba3i—Ba2—S21—Ba4 | −16.58 (5) |
O1Bi—Ba2—Ba4—S4A | −2.33 (17) | Ba4i—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) |
S22i—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) |
S21i—Ba2—Ba4—S4A | −147.52 (11) | S22—Ba3—S12—C121 | 102.0 (2) |
S—Ba2—Ba4—S4A | 169.34 (10) | Ba4i—Ba3—S12—C121 | 131.1 (2) |
Ba3—Ba2—Ba4—S4A | 116.34 (10) | Ba1—Ba3—S12—C121 | −138.2 (2) |
Ba3i—Ba2—Ba4—S4A | −137.54 (10) | Ba4—Ba3—S12—C121 | −153.6 (2) |
Ba4i—Ba2—Ba4—S4A | 169.35 (10) | Ba2—Ba3—S12—C121 | 142.4 (2) |
O1Bi—Ba2—Ba4—S12i | 144.19 (15) | O1C—Ba3—S12—Ba4i | −147.25 (11) |
O1B—Ba2—Ba4—S12i | 94.3 (5) | S—Ba3—S12—Ba4i | 44.42 (6) |
S22—Ba2—Ba4—S12i | −87.78 (7) | S21—Ba3—S12—Ba4i | 41.14 (14) |
S22i—Ba2—Ba4—S12i | 64.45 (8) | S11—Ba3—S12—Ba4i | 116.65 (7) |
S21—Ba2—Ba4—S12i | −151.91 (8) | S22—Ba3—S12—Ba4i | −29.11 (4) |
S21i—Ba2—Ba4—S12i | −1.00 (7) | Ba1—Ba3—S12—Ba4i | 90.68 (6) |
S—Ba2—Ba4—S12i | −44.14 (5) | Ba4—Ba3—S12—Ba4i | 75.21 (6) |
Ba3—Ba2—Ba4—S12i | −97.14 (5) | Ba2—Ba3—S12—Ba4i | 11.27 (6) |
Ba3i—Ba2—Ba4—S12i | 8.98 (5) | O1C—Ba3—S12—Ba1 | 122.07 (11) |
Ba4i—Ba2—Ba4—S12i | −44.13 (5) | S—Ba3—S12—Ba1 | −46.26 (6) |
O1Bi—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) |
S22i—Ba2—Ba4—S21 | −143.64 (9) | Ba4i—Ba3—S12—Ba1 | −90.68 (6) |
S21i—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) |
Ba3i—Ba2—Ba4—S21 | 160.89 (6) | O1Ai—Ba1—S12—C121 | −13.0 (3) |
Ba4i—Ba2—Ba4—S21 | 107.78 (6) | S11i—Ba1—S12—C121 | −122.4 (3) |
O1Bi—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) | S12i—Ba1—S12—C121 | 166.3 (3) |
S22i—Ba2—Ba4—S | 108.58 (6) | Ba3i—Ba1—S12—C121 | −163.5 (3) |
S21—Ba2—Ba4—S | −107.78 (6) | Ba3—Ba1—S12—C121 | 121.6 (3) |
S21i—Ba2—Ba4—S | 43.14 (5) | Ba4i—Ba1—S12—C121 | −148.6 (3) |
Ba3—Ba2—Ba4—S | −53.002 (8) | Ba4—Ba1—S12—C121 | 136.2 (3) |
Ba3i—Ba2—Ba4—S | 53.112 (8) | O1A—Ba1—S12—Ba3 | −136.6 (4) |
Ba4i—Ba2—Ba4—S | 0.0 | O1Ai—Ba1—S12—Ba3 | −134.5 (2) |
O1Bi—Ba2—Ba4—S11 | −129.54 (15) | S11i—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) |
S22i—Ba2—Ba4—S11 | 150.72 (8) | S12i—Ba1—S12—Ba3 | 44.70 (3) |
S21—Ba2—Ba4—S11 | −65.63 (7) | Ba3i—Ba1—S12—Ba3 | 74.93 (5) |
S21i—Ba2—Ba4—S11 | 85.28 (6) | Ba4i—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—Ba4i | 133.6 (4) |
Ba3i—Ba2—Ba4—S11 | 95.25 (5) | O1Ai—Ba1—S12—Ba4i | 135.7 (2) |
Ba4i—Ba2—Ba4—S11 | 42.14 (5) | S11i—Ba1—S12—Ba4i | 26.21 (6) |
O1Bi—Ba2—Ba4—S22i | 79.74 (15) | S11—Ba1—S12—Ba4i | −115.80 (7) |
O1B—Ba2—Ba4—S22i | 29.9 (5) | S—Ba1—S12—Ba4i | −45.10 (4) |
S22—Ba2—Ba4—S22i | −152.22 (6) | S12i—Ba1—S12—Ba4i | −45.10 (4) |
S21—Ba2—Ba4—S22i | 143.64 (9) | Ba3i—Ba1—S12—Ba4i | −14.88 (6) |
S21i—Ba2—Ba4—S22i | −65.44 (8) | Ba3—Ba1—S12—Ba4i | −89.80 (6) |
S—Ba2—Ba4—S22i | −108.58 (6) | Ba4—Ba1—S12—Ba4i | −75.16 (6) |
Ba3—Ba2—Ba4—S22i | −161.59 (6) | O1C—Ba3—S22—C221 | −14.9 (3) |
Ba3i—Ba2—Ba4—S22i | −55.47 (6) | S—Ba3—S22—C221 | 165.7 (3) |
Ba4i—Ba2—Ba4—S22i | −108.58 (6) | S12—Ba3—S22—C221 | −120.6 (3) |
O1Bi—Ba2—Ba4—Ba3i | 135.21 (14) | S21—Ba3—S22—C221 | 92.0 (2) |
O1B—Ba2—Ba4—Ba3i | 85.3 (5) | S11—Ba3—S22—C221 | 163.7 (2) |
S22—Ba2—Ba4—Ba3i | −96.75 (5) | Ba4i—Ba3—S22—C221 | −149.0 (3) |
S22i—Ba2—Ba4—Ba3i | 55.47 (6) | Ba1—Ba3—S22—C221 | −162.5 (2) |
S21—Ba2—Ba4—Ba3i | −160.89 (6) | Ba4—Ba3—S22—C221 | 132.7 (2) |
S21i—Ba2—Ba4—Ba3i | −9.97 (5) | Ba2—Ba3—S22—C221 | 121.0 (3) |
S—Ba2—Ba4—Ba3i | −53.112 (8) | O1C—Ba3—S22—Ba2 | −135.83 (12) |
Ba3—Ba2—Ba4—Ba3i | −106.114 (14) | S—Ba3—S22—Ba2 | 44.72 (6) |
Ba4i—Ba2—Ba4—Ba3i | −53.110 (8) | S12—Ba3—S22—Ba2 | 118.49 (8) |
O1Bi—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) | Ba4i—Ba3—S22—Ba2 | 90.01 (6) |
S22i—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) |
S21i—Ba2—Ba4—Ba3 | 96.14 (5) | O1C—Ba3—S22—Ba4i | 134.16 (12) |
S—Ba2—Ba4—Ba3 | 53.002 (7) | S—Ba3—S22—Ba4i | −45.29 (6) |
Ba3i—Ba2—Ba4—Ba3 | 106.114 (14) | S12—Ba3—S22—Ba4i | 28.48 (4) |
Ba4i—Ba2—Ba4—Ba3 | 53.004 (8) | S21—Ba3—S22—Ba4i | −119.01 (6) |
O1Bi—Ba2—Ba4—Ba1 | −171.68 (14) | S11—Ba3—S22—Ba4i | −47.23 (14) |
O1B—Ba2—Ba4—Ba1 | 138.4 (5) | Ba1—Ba3—S22—Ba4i | −13.44 (6) |
S22—Ba2—Ba4—Ba1 | −43.64 (4) | Ba4—Ba3—S22—Ba4i | −78.22 (5) |
S22i—Ba2—Ba4—Ba1 | 108.58 (6) | Ba2—Ba3—S22—Ba4i | −90.01 (6) |
S21—Ba2—Ba4—Ba1 | −107.78 (6) | O1Bi—Ba2—S22—C221 | −11.5 (3) |
S21i—Ba2—Ba4—Ba1 | 43.14 (5) | O1B—Ba2—S22—C221 | 57.0 (3) |
S—Ba2—Ba4—Ba1 | 0.0 | S22i—Ba2—S22—C221 | −153.7 (3) |
Ba3—Ba2—Ba4—Ba1 | −53.002 (8) | S21—Ba2—S22—C221 | −82.9 (3) |
Ba3i—Ba2—Ba4—Ba1 | 53.112 (8) | S21i—Ba2—S22—C221 | 136.4 (3) |
Ba4i—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) |
O1Ai—Ba1—Ba4—S4B | −29.9 (8) | Ba3i—Ba2—S22—C221 | 177.2 (3) |
S11i—Ba1—Ba4—S4B | 159.6 (8) | Ba4—Ba2—S22—C221 | −122.6 (3) |
S11—Ba1—Ba4—S4B | −48.2 (8) | Ba4i—Ba2—S22—C221 | 161.1 (3) |
S—Ba1—Ba4—S4B | −157.9 (8) | O1Bi—Ba2—S22—Ba3 | 99.68 (14) |
S12—Ba1—Ba4—S4B | −115.9 (8) | O1B—Ba2—S22—Ba3 | 168.16 (12) |
S12i—Ba1—Ba4—S4B | 93.1 (8) | S22i—Ba2—S22—Ba3 | −42.51 (3) |
Ba3i—Ba1—Ba4—S4B | 148.1 (8) | S21—Ba2—S22—Ba3 | 28.28 (6) |
Ba3—Ba1—Ba4—S4B | −104.0 (8) | S21i—Ba2—S22—Ba3 | −112.45 (6) |
Ba4i—Ba1—Ba4—S4B | −157.9 (8) | S—Ba2—S22—Ba3 | −42.51 (3) |
O1A—Ba1—Ba4—S4A | 35.0 (2) | Ba3i—Ba2—S22—Ba3 | −71.66 (5) |
O1Ai—Ba1—Ba4—S4A | −41.7 (3) | Ba4—Ba2—S22—Ba3 | −11.39 (5) |
S11i—Ba1—Ba4—S4A | 147.78 (14) | Ba4i—Ba2—S22—Ba3 | −87.72 (6) |
S11—Ba1—Ba4—S4A | −60.09 (15) | O1Bi—Ba2—S22—Ba4i | −172.61 (14) |
S—Ba1—Ba4—S4A | −169.73 (13) | O1B—Ba2—S22—Ba4i | −104.13 (12) |
S12—Ba1—Ba4—S4A | −127.79 (14) | S22i—Ba2—S22—Ba4i | 45.21 (3) |
S12i—Ba1—Ba4—S4A | 81.22 (14) | S21—Ba2—S22—Ba4i | 116.00 (6) |
Ba3i—Ba1—Ba4—S4A | 136.28 (13) | S21i—Ba2—S22—Ba4i | −24.74 (6) |
Ba3—Ba1—Ba4—S4A | −115.85 (13) | S—Ba2—S22—Ba4i | 45.21 (3) |
Ba4i—Ba1—Ba4—S4A | −169.73 (13) | Ba3—Ba2—S22—Ba4i | 87.72 (6) |
O1A—Ba1—Ba4—S12i | −46.2 (2) | Ba3i—Ba2—S22—Ba4i | 16.06 (5) |
O1Ai—Ba1—Ba4—S12i | −123.0 (3) | Ba4—Ba2—S22—Ba4i | 76.32 (5) |
S11i—Ba1—Ba4—S12i | 66.55 (8) | S4B—Ba4—S4A—C41 | 84.6 (19) |
S11—Ba1—Ba4—S12i | −141.32 (10) | S12i—Ba4—S4A—C41 | −77.5 (5) |
S—Ba1—Ba4—S12i | 109.05 (7) | S21—Ba4—S4A—C41 | 107.2 (4) |
S12—Ba1—Ba4—S12i | 150.98 (6) | S—Ba4—S4A—C41 | 160.0 (12) |
Ba3i—Ba1—Ba4—S12i | 55.06 (7) | S11—Ba4—S4A—C41 | −165.9 (4) |
Ba3—Ba1—Ba4—S12i | 162.93 (7) | S22i—Ba4—S4A—C41 | 16.1 (5) |
Ba4i—Ba1—Ba4—S12i | 109.05 (7) | Ba3i—Ba4—S4A—C41 | −33.2 (7) |
O1A—Ba1—Ba4—S21 | 160.6 (2) | Ba3—Ba4—S4A—C41 | 151.1 (4) |
O1Ai—Ba1—Ba4—S21 | 83.9 (3) | Ba2—Ba4—S4A—C41 | 66.8 (5) |
S11i—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) | S12i—Ba4—S4B—C41 | −48.1 (14) |
S12—Ba1—Ba4—S21 | −2.20 (6) | S21—Ba4—S4B—C41 | 133.4 (12) |
S12i—Ba1—Ba4—S21 | −153.18 (8) | S—Ba4—S4B—C41 | 138.0 (9) |
Ba3i—Ba1—Ba4—S21 | −98.12 (4) | S11—Ba4—S4B—C41 | −142.6 (10) |
Ba3—Ba1—Ba4—S21 | 9.75 (4) | S22i—Ba4—S4B—C41 | 48.2 (13) |
Ba4i—Ba1—Ba4—S21 | −44.13 (4) | Ba3i—Ba4—S4B—C41 | 12 (2) |
O1A—Ba1—Ba4—S | −155.3 (2) | Ba3—Ba4—S4B—C41 | 169.7 (8) |
O1Ai—Ba1—Ba4—S | 128.0 (3) | Ba2—Ba4—S4B—C41 | 96.7 (12) |
S11i—Ba1—Ba4—S | −42.50 (5) | Ba1—Ba4—S4B—C41 | −109.8 (9) |
S11—Ba1—Ba4—S | 109.63 (7) | O1Ai—Ba1—O1A—C1A | −14 (3) |
S12—Ba1—Ba4—S | 41.93 (5) | S11i—Ba1—O1A—C1A | 87 (4) |
S12i—Ba1—Ba4—S | −109.05 (7) | S11—Ba1—O1A—C1A | −116 (4) |
Ba3i—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) |
Ba4i—Ba1—Ba4—S | 0.0 | S12i—Ba1—O1A—C1A | 167 (4) |
O1A—Ba1—Ba4—S11 | 95.1 (2) | Ba3i—Ba1—O1A—C1A | 135 (3) |
O1Ai—Ba1—Ba4—S11 | 18.4 (3) | Ba3—Ba1—O1A—C1A | −102 (4) |
S11i—Ba1—Ba4—S11 | −152.13 (6) | Ba4i—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) |
S12i—Ba1—Ba4—S11 | 141.32 (10) | Ba1—O1A—C1A—C6A | −43 (4) |
Ba3i—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) |
Ba4i—Ba1—Ba4—S11 | −109.63 (7) | O1A—C1A—N2A—C4A | 177.9 (12) |
O1A—Ba1—Ba4—S22i | −111.9 (2) | C6A—C1A—N2A—C4A | −5.8 (15) |
O1Ai—Ba1—Ba4—S22i | 171.3 (3) | C1A—N2A—C4A—C5A | 17 (2) |
S11i—Ba1—Ba4—S22i | 0.84 (7) | C3A—N2A—C4A—C5A | −174.9 (17) |
S11—Ba1—Ba4—S22i | 152.98 (8) | N2A—C4A—C5A—C6A | −20 (2) |
S—Ba1—Ba4—S22i | 43.34 (5) | C4A—C5A—C6A—C1A | 17 (2) |
S12—Ba1—Ba4—S22i | 85.27 (7) | O1A—C1A—C6A—C5A | 169.9 (12) |
S12i—Ba1—Ba4—S22i | −65.71 (8) | N2A—C1A—C6A—C5A | −6.8 (13) |
Ba3i—Ba1—Ba4—S22i | −10.65 (5) | O1Bi—Ba2—O1B—C1B | −142.1 (16) |
Ba3—Ba1—Ba4—S22i | 97.22 (5) | S22—Ba2—O1B—C1B | 92.2 (14) |
Ba4i—Ba1—Ba4—S22i | 43.34 (5) | S22i—Ba2—O1B—C1B | −64.7 (15) |
O1A—Ba1—Ba4—Ba3i | −101.3 (2) | S21—Ba2—O1B—C1B | 169.3 (13) |
O1Ai—Ba1—Ba4—Ba3i | −178.0 (3) | S21i—Ba2—O1B—C1B | 7.9 (14) |
S11i—Ba1—Ba4—Ba3i | 11.49 (5) | S—Ba2—O1B—C1B | 37.9 (16) |
S11—Ba1—Ba4—Ba3i | 163.62 (7) | Ba3—Ba2—O1B—C1B | 103.7 (14) |
S—Ba1—Ba4—Ba3i | 53.992 (8) | Ba3i—Ba2—O1B—C1B | −11.7 (15) |
S12—Ba1—Ba4—Ba3i | 95.92 (5) | Ba4—Ba2—O1B—C1B | −89.8 (15) |
S12i—Ba1—Ba4—Ba3i | −55.06 (7) | Ba4i—Ba2—O1B—C1B | 47.9 (14) |
Ba3—Ba1—Ba4—Ba3i | 107.868 (13) | Ba2—O1B—C1B—N2B | −82.6 (17) |
Ba4i—Ba1—Ba4—Ba3i | 53.990 (8) | Ba2—O1B—C1B—C6B | 99.4 (14) |
O1A—Ba1—Ba4—Ba3 | 150.9 (2) | O1B—C1B—N2B—C3B | 1.5 (15) |
O1Ai—Ba1—Ba4—Ba3 | 74.1 (3) | C6B—C1B—N2B—C3B | 179.8 (10) |
S11i—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) |
S12i—Ba1—Ba4—Ba3 | −162.93 (7) | N2B—C4B—C5B—C6B | 15.3 (12) |
Ba3i—Ba1—Ba4—Ba3 | −107.868 (13) | C4B—C5B—C6B—C1B | −15.6 (12) |
Ba4i—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) |
O1Ai—Ba1—Ba4—Ba2 | 128.0 (3) | S—Ba3—O1C—C1C | 53.9 (15) |
S11i—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) |
S12i—Ba1—Ba4—Ba2 | −109.05 (7) | Ba4i—Ba3—O1C—C1C | −68.0 (12) |
Ba3i—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) |
Ba4i—Ba1—Ba4—Ba2 | 0.0 | Ba2—Ba3—O1C—C1C | −176.1 (11) |
O1C—Ba3—S—Ba3i | −41.2 (6) | Ba3—O1C—C1C—N2C | −123.8 (11) |
S12—Ba3—S—Ba3i | 46.79 (6) | Ba3—O1C—C1C—C6C | 55.6 (16) |
S21—Ba3—S—Ba3i | −135.16 (5) | O1C—C1C—N2C—C4C | 174.3 (8) |
S11—Ba3—S—Ba3i | −44.89 (5) | C6C—C1C—N2C—C4C | −5.2 (11) |
S22—Ba3—S—Ba3i | 136.30 (6) | O1C—C1C—N2C—C3C | 3.6 (12) |
Ba4i—Ba3—S—Ba3i | 90.54 (7) | C6C—C1C—N2C—C3C | −175.8 (8) |
Ba1—Ba3—S—Ba3i | 0.021 (7) | C1C—N2C—C4C—C5C | 17.5 (13) |
Ba4—Ba3—S—Ba3i | −90.49 (7) | C3C—N2C—C4C—C5C | −171.4 (10) |
Ba2—Ba3—S—Ba3i | −179.979 (8) | N2C—C4C—C5C—C6C | −21.1 (14) |
O1C—Ba3—S—Ba4i | −131.7 (6) | O1C—C1C—C6C—C5C | 171.9 (9) |
S12—Ba3—S—Ba4i | −43.75 (7) | N2C—C1C—C6C—C5C | −8.6 (11) |
S21—Ba3—S—Ba4i | 134.30 (9) | C4C—C5C—C6C—C1C | 18.5 (14) |
S11—Ba3—S—Ba4i | −135.42 (9) | Ba3—S11—C111—C113 | −26.7 (6) |
S22—Ba3—S—Ba4i | 45.76 (7) | Ba1—S11—C111—C113 | 83.6 (5) |
Ba1—Ba3—S—Ba4i | −90.52 (6) | Ba4—S11—C111—C113 | −155.1 (6) |
Ba4—Ba3—S—Ba4i | 178.97 (13) | Ba3—S11—C111—C112 | 92.7 (6) |
Ba2—Ba3—S—Ba4i | 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) |
Ba4i—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) |
Ba4i—Ba3—S—Ba1 | 90.52 (6) | Ba3—S12—C121—C122 | −40.4 (3) |
Ba4—Ba3—S—Ba1 | −90.52 (6) | Ba4i—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) | Ba4i—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) | Ba4i—S12—C121—C124 | −171.7 (3) |
Ba4i—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) |
S12i—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) |
S22i—Ba4—S—Ba3 | 135.68 (10) | Ba4—S21—C211—C217 | −176.3 (6) |
Ba3i—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—Ba3i | −141.5 (16) | Ba2—S21—C211—C216 | 85.8 (6) |
S4A—Ba4—S—Ba3i | 168.7 (15) | Ba3—S21—C211—C212 | 47.0 (5) |
S12i—Ba4—S—Ba3i | 43.73 (7) | Ba4—S21—C211—C212 | 146.4 (5) |
S21—Ba4—S—Ba3i | −136.61 (9) | Ba2—S21—C211—C212 | −71.5 (5) |
S11—Ba4—S—Ba3i | 133.30 (9) | Ba3—S21—C211—C213 | −72.9 (5) |
S22i—Ba4—S—Ba3i | −45.54 (7) | Ba4—S21—C211—C213 | 26.5 (5) |
Ba3—Ba4—S—Ba3i | 178.77 (13) | Ba2—S21—C211—C213 | 168.6 (5) |
Ba2—Ba4—S—Ba3i | −90.62 (7) | Ba3—S22—C221—C224 | 14.3 (4) |
Ba1—Ba4—S—Ba3i | 89.38 (7) | Ba2—S22—C221—C224 | 115.0 (4) |
S4B—Ba4—S—Ba4i | −51.0 (16) | Ba4i—S22—C221—C224 | −100.0 (5) |
S4A—Ba4—S—Ba4i | −100.8 (15) | Ba3—S22—C221—C223 | 134.8 (4) |
S12i—Ba4—S—Ba4i | 134.22 (5) | Ba2—S22—C221—C223 | −124.5 (4) |
S21—Ba4—S—Ba4i | −46.12 (6) | Ba4i—S22—C221—C223 | 20.5 (6) |
S11—Ba4—S—Ba4i | −136.21 (6) | Ba3—S22—C221—C222 | −104.9 (4) |
S22i—Ba4—S—Ba4i | 44.94 (5) | Ba2—S22—C221—C222 | −4.3 (4) |
Ba3i—Ba4—S—Ba4i | 90.49 (6) | Ba4i—S22—C221—C222 | 140.7 (4) |
Ba3—Ba4—S—Ba4i | −90.74 (9) | Ba4—S4A—C41—C44 | −76.0 (10) |
Ba2—Ba4—S—Ba4i | −0.13 (2) | Ba4—S4A—C41—C43 | 164.6 (6) |
Ba1—Ba4—S—Ba4i | 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) |
S12i—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) |
S22i—Ba4—S—Ba1 | −134.93 (5) |
Symmetry code: (i) −x+1, y, −z+1. |