Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768107019441/av5086sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768107019441/av5086sup2.rtv | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768107019441/av5086sup3.hkl | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768107019441/av5086sup4.rtv | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768107019441/av5086sup5.hkl |
Ba4O9Sb2 | c = 15.9900 (3) Å |
Mr = 936.81 | V = 529.09 (2) Å3 |
Hexagonal, P63/MMC | Z = 2 |
a = 6.18123 (8) Å |
x | y | z | Uiso*/Ueq | ||
O1 | 0.1747 (12) | 0.349 (2) | 0.9002 (8) | 0.13452 | |
BA1 | 0.66667 | 0.33333 | 0.89036 (19) | 0.10082 | |
SB1 | 0.33333 | 0.66667 | 0.65877 (13) | 0.04207 | |
BA2 | 0.0 | 0.0 | 0.5 | 0.06179 | |
BA3 | 0.0 | 0.0 | 0.75 | 0.04479 | |
O2 | 0.5351 (14) | 0.070 (3) | 0.25 | 0.06928 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.175 (14) | 0.022 (8) | 0.156 (18) | 0.011 (4) | 0.017 (5) | 0.034 (10) |
BA1 | 0.0461 (15) | 0.0461 (15) | 0.210 (3) | 0.0230 (7) | 0.0 | 0.0 |
SB1 | 0.0300 (13) | 0.0300 (13) | 0.066 (2) | 0.0150 (7) | 0.0 | 0.0 |
BA2 | 0.058 (3) | 0.058 (3) | 0.069 (4) | 0.0292 (13) | 0.0 | 0.0 |
BA3 | 0.045 (2) | 0.045 (2) | 0.044 (3) | 0.0225 (11) | 0.0 | 0.0 |
O2 | 0.094 (16) | 0.047 (15) | 0.051 (16) | 0.023 (7) | 0.0 | 0.0 |
O1—BA1i | 3.0961 (8) | BA2—O1xxv | 2.458 (12) |
O1—BA1 | 3.0954 (8) | BA2—BA1xxvi | 3.9761 (13) |
O1—SB1ii | 1.943 (12) | BA2—BA1xxvii | 3.9761 (13) |
O1—BA2iii | 2.458 (12) | BA2—BA1xxii | 3.9761 (13) |
O1—BA3 | 3.043 (13) | BA2—BA1x | 3.9761 (13) |
BA1—O1 | 3.0954 (8) | BA2—BA1ii | 3.9761 (13) |
BA1—O1iv | 3.0961 (8) | BA2—BA1ix | 3.9761 (13) |
BA1—O1v | 3.0954 (8) | BA2—BA3 | 3.9975 (1) |
BA1—O1vi | 3.0961 (8) | BA2—BA3xxii | 3.9975 (1) |
BA1—O1vii | 3.0961 (8) | BA3—O1 | 3.043 (13) |
BA1—O1viii | 3.0954 (8) | BA3—O1xxviii | 3.043 (13) |
BA1—BA1ix | 4.489 (6) | BA3—O1vii | 3.043 (13) |
BA1—SB1x | 3.6542 (8) | BA3—O1x | 3.043 (13) |
BA1—SB1ii | 3.6542 (8) | BA3—O1xvi | 3.043 (13) |
BA1—SB1ix | 3.6542 (8) | BA3—O1xxv | 3.043 (13) |
BA1—BA2iii | 3.9761 (13) | BA3—BA1xxix | 4.2158 (16) |
BA1—BA2xi | 3.9761 (13) | BA3—BA1i | 4.2158 (16) |
BA1—BA2xii | 3.9761 (13) | BA3—BA1 | 4.2158 (16) |
BA1—BA3 | 4.2158 (16) | BA3—BA1x | 4.2158 (16) |
BA1—BA3iv | 4.2158 (16) | BA3—BA1ii | 4.2158 (16) |
BA1—BA3xiii | 4.2158 (16) | BA3—BA1ix | 4.2158 (16) |
BA1—O2iii | 3.115 (10) | BA3—SB1xxix | 3.8554 (8) |
BA1—O2xiv | 3.115 (10) | BA3—SB1xxx | 3.8554 (8) |
BA1—O2xv | 3.115 (10) | BA3—SB1 | 3.8554 (8) |
SB1—O1ii | 1.943 (12) | BA3—SB1xxxi | 3.8554 (8) |
SB1—O1xvi | 1.943 (12) | BA3—SB1x | 3.8554 (8) |
SB1—O1xvii | 1.943 (12) | BA3—SB1ii | 3.8554 (8) |
SB1—BA1ii | 3.6542 (8) | BA3—BA2 | 3.9975 (1) |
SB1—BA1ix | 3.6542 (8) | BA3—BA2iii | 3.9975 (1) |
SB1—BA1xviii | 3.6541 (8) | BA3—O2xxxii | 3.1135 (18) |
SB1—SB1ii | 2.918 (4) | BA3—O2iii | 3.1133 (18) |
SB1—BA3 | 3.8554 (8) | BA3—O2xxxiii | 3.1133 (18) |
SB1—BA3xix | 3.8554 (8) | BA3—O2xiv | 3.1135 (18) |
SB1—BA3xiii | 3.8554 (8) | BA3—O2xxxiv | 3.1133 (18) |
SB1—O2iii | 2.028 (10) | BA3—O2xxi | 3.1135 (18) |
SB1—O2xx | 2.028 (10) | O2—BA1xxvii | 3.115 (10) |
SB1—O2xxi | 2.028 (10) | O2—BA1xxxv | 3.115 (10) |
BA2—O1xxii | 2.458 (12) | O2—SB1xxxvi | 2.028 (10) |
BA2—O1xxiii | 2.458 (12) | O2—SB1xxxvii | 2.028 (10) |
BA2—O1xxiv | 2.458 (12) | O2—BA3xxii | 3.1133 (18) |
BA2—O1x | 2.458 (12) | O2—BA3xxxvi | 3.1135 (18) |
BA2—O1xvi | 2.458 (12) | ||
BA1i—O1—BA1 | 173.4 (5) | O1x—BA2—BA3 | 49.5 (3) |
BA1i—O1—SB1ii | 90.0 (2) | O1x—BA2—BA3xxii | 130.5 (3) |
BA1i—O1—BA2iii | 90.7 (2) | O1xvi—BA2—O1xxv | 82.4 (5) |
BA1i—O1—BA3 | 86.7 (2) | O1xvi—BA2—BA1xxvi | 128.88 (3) |
BA1—O1—SB1ii | 90.0 (2) | O1xvi—BA2—BA1xxvii | 128.87 (3) |
BA1—O1—BA2iii | 90.7 (2) | O1xvi—BA2—BA1xxii | 66.7 (3) |
BA1—O1—BA3 | 86.8 (2) | O1xvi—BA2—BA1x | 113.3 (3) |
SB1ii—O1—BA2iii | 168.5 (7) | O1xvi—BA2—BA1ii | 51.14 (3) |
SB1ii—O1—BA3 | 98.9 (5) | O1xvi—BA2—BA1ix | 51.12 (3) |
BA2iii—O1—BA3 | 92.6 (4) | O1xvi—BA2—BA3 | 49.5 (3) |
O1—BA1—O1iv | 173.4 (5) | O1xvi—BA2—BA3xxii | 130.5 (3) |
O1—BA1—O1v | 119.75 (4) | O1xxv—BA2—BA1xxvi | 66.7 (3) |
O1—BA1—O1vi | 56.8 (5) | O1xxv—BA2—BA1xxvii | 128.88 (3) |
O1—BA1—O1vii | 63.1 (5) | O1xxv—BA2—BA1xxii | 128.87 (3) |
O1—BA1—O1viii | 119.75 (4) | O1xxv—BA2—BA1x | 51.14 (3) |
O1—BA1—SB1x | 92.2 (2) | O1xxv—BA2—BA1ii | 51.12 (3) |
O1—BA1—SB1ii | 32.1 (2) | O1xxv—BA2—BA1ix | 113.3 (3) |
O1—BA1—SB1ix | 147.3 (2) | O1xxv—BA2—BA3 | 49.5 (3) |
O1—BA1—BA2iii | 38.2 (2) | O1xxv—BA2—BA3xxii | 130.5 (3) |
O1—BA1—BA2xi | 140.0 (2) | BA1xxvi—BA2—BA1xxvii | 102.03 (5) |
O1—BA1—BA2xii | 87.3 (2) | BA1xxvi—BA2—BA1xxii | 102.03 (5) |
O1—BA1—BA3 | 46.1 (2) | BA1xxvi—BA2—BA1x | 77.97 (5) |
O1—BA1—BA3iv | 140.4 (3) | BA1xxvi—BA2—BA1ii | 77.97 (5) |
O1—BA1—BA3xiii | 90.2 (2) | BA1xxvi—BA2—BA1ix | 180.0 |
O1—BA1—O2iii | 55.1 (3) | BA1xxvi—BA2—BA3 | 116.16 (4) |
O1—BA1—O2xiv | 93.2 (2) | BA1xxvi—BA2—BA3xxii | 63.84 (4) |
O1—BA1—O2xv | 128.8 (3) | BA1xxvii—BA2—BA1xxii | 102.03 (5) |
O1iv—BA1—O1v | 63.1 (5) | BA1xxvii—BA2—BA1x | 77.97 (5) |
O1iv—BA1—O1vi | 119.75 (4) | BA1xxvii—BA2—BA1ii | 180.0 |
O1iv—BA1—O1vii | 119.75 (4) | BA1xxvii—BA2—BA1ix | 77.97 (5) |
O1iv—BA1—O1viii | 56.8 (5) | BA1xxvii—BA2—BA3 | 116.16 (4) |
O1iv—BA1—SB1x | 92.2 (2) | BA1xxvii—BA2—BA3xxii | 63.84 (4) |
O1iv—BA1—SB1ii | 147.3 (2) | BA1xxii—BA2—BA1x | 179.972 |
O1iv—BA1—SB1ix | 32.1 (2) | BA1xxii—BA2—BA1ii | 77.97 (5) |
O1iv—BA1—BA2iii | 140.0 (2) | BA1xxii—BA2—BA1ix | 77.97 (5) |
O1iv—BA1—BA2xi | 38.2 (2) | BA1xxii—BA2—BA3 | 116.16 (4) |
O1iv—BA1—BA2xii | 87.3 (2) | BA1xxii—BA2—BA3xxii | 63.84 (4) |
O1iv—BA1—BA3 | 140.4 (3) | BA1x—BA2—BA1ii | 102.03 (5) |
O1iv—BA1—BA3iv | 46.1 (2) | BA1x—BA2—BA1ix | 102.03 (5) |
O1iv—BA1—BA3xiii | 90.2 (2) | BA1x—BA2—BA3 | 63.84 (4) |
O1iv—BA1—O2iii | 128.8 (3) | BA1x—BA2—BA3xxii | 116.16 (4) |
O1iv—BA1—O2xiv | 93.2 (2) | BA1ii—BA2—BA1ix | 102.03 (5) |
O1iv—BA1—O2xv | 55.1 (3) | BA1ii—BA2—BA3 | 63.84 (4) |
O1v—BA1—O1vi | 173.4 (5) | BA1ii—BA2—BA3xxii | 116.16 (4) |
O1v—BA1—O1vii | 56.8 (5) | BA1ix—BA2—BA3 | 63.84 (4) |
O1v—BA1—O1viii | 119.75 (4) | BA1ix—BA2—BA3xxii | 116.16 (4) |
O1v—BA1—SB1x | 32.1 (2) | BA3—BA2—BA3xxii | 180.0 |
O1v—BA1—SB1ii | 147.3 (2) | O1—BA3—O1xxviii | 64.3 (4) |
O1v—BA1—SB1ix | 92.2 (2) | O1—BA3—O1vii | 64.3 (4) |
O1v—BA1—BA2iii | 87.3 (2) | O1—BA3—O1x | 144.23 (18) |
O1v—BA1—BA2xi | 38.2 (2) | O1—BA3—O1xvi | 104.2 (4) |
O1v—BA1—BA2xii | 140.0 (2) | O1—BA3—O1xxv | 144.23 (18) |
O1v—BA1—BA3 | 90.2 (2) | O1—BA3—BA1xxix | 95.7 (2) |
O1v—BA1—BA3iv | 46.1 (2) | O1—BA3—BA1i | 47.16 (2) |
O1v—BA1—BA3xiii | 140.4 (3) | O1—BA3—BA1 | 47.14 (2) |
O1v—BA1—O2iii | 128.8 (3) | O1—BA3—BA1x | 160.1 (2) |
O1v—BA1—O2xiv | 55.1 (3) | O1—BA3—BA1ii | 99.22 (15) |
O1v—BA1—O2xv | 93.2 (2) | O1—BA3—BA1ix | 99.21 (15) |
O1vi—BA1—O1vii | 119.75 (4) | O1—BA3—BA2 | 142.1 (2) |
O1vi—BA1—O1viii | 63.1 (5) | O1—BA3—BA2iii | 37.9 (2) |
O1vi—BA1—SB1x | 147.3 (2) | O1—BA3—O2xxxii | 119.41 (19) |
O1vi—BA1—SB1ii | 32.1 (2) | O1—BA3—O2iii | 55.6 (2) |
O1vi—BA1—SB1ix | 92.2 (2) | O1—BA3—O2xxxiii | 94.26 (17) |
O1vi—BA1—BA2iii | 87.3 (2) | O1—BA3—O2xiv | 94.25 (17) |
O1vi—BA1—BA2xi | 140.0 (2) | O1—BA3—O2xxxiv | 119.40 (19) |
O1vi—BA1—BA2xii | 38.2 (2) | O1—BA3—O2xxi | 55.6 (2) |
O1vi—BA1—BA3 | 90.2 (2) | O1xxviii—BA3—O1vii | 64.3 (4) |
O1vi—BA1—BA3iv | 140.4 (3) | O1xxviii—BA3—O1x | 144.23 (18) |
O1vi—BA1—BA3xiii | 46.1 (2) | O1xxviii—BA3—O1xvi | 144.23 (18) |
O1vi—BA1—O2iii | 55.1 (3) | O1xxviii—BA3—O1xxv | 104.2 (4) |
O1vi—BA1—O2xiv | 128.8 (3) | O1xxviii—BA3—BA1xxix | 47.16 (2) |
O1vi—BA1—O2xv | 93.2 (2) | O1xxviii—BA3—BA1i | 47.14 (2) |
O1vii—BA1—O1viii | 173.4 (5) | O1xxviii—BA3—BA1 | 95.7 (2) |
O1vii—BA1—SB1x | 32.1 (2) | O1xxviii—BA3—BA1x | 99.22 (15) |
O1vii—BA1—SB1ii | 92.2 (2) | O1xxviii—BA3—BA1ii | 99.21 (15) |
O1vii—BA1—SB1ix | 147.3 (2) | O1xxviii—BA3—BA1ix | 160.1 (2) |
O1vii—BA1—BA2iii | 38.2 (2) | O1xxviii—BA3—BA2 | 142.1 (2) |
O1vii—BA1—BA2xi | 87.3 (2) | O1xxviii—BA3—BA2iii | 37.9 (2) |
O1vii—BA1—BA2xii | 140.0 (2) | O1xxviii—BA3—O2xxxii | 55.6 (2) |
O1vii—BA1—BA3 | 46.1 (2) | O1xxviii—BA3—O2iii | 119.40 (19) |
O1vii—BA1—BA3iv | 90.2 (2) | O1xxviii—BA3—O2xxxiii | 55.6 (2) |
O1vii—BA1—BA3xiii | 140.4 (3) | O1xxviii—BA3—O2xiv | 119.41 (19) |
O1vii—BA1—O2iii | 93.2 (2) | O1xxviii—BA3—O2xxxiv | 94.26 (17) |
O1vii—BA1—O2xiv | 55.1 (3) | O1xxviii—BA3—O2xxi | 94.25 (17) |
O1vii—BA1—O2xv | 128.8 (3) | O1vii—BA3—O1x | 104.2 (4) |
O1viii—BA1—SB1x | 147.3 (2) | O1vii—BA3—O1xvi | 144.23 (18) |
O1viii—BA1—SB1ii | 92.2 (2) | O1vii—BA3—O1xxv | 144.23 (18) |
O1viii—BA1—SB1ix | 32.1 (2) | O1vii—BA3—BA1xxix | 47.14 (2) |
O1viii—BA1—BA2iii | 140.0 (2) | O1vii—BA3—BA1i | 95.7 (2) |
O1viii—BA1—BA2xi | 87.3 (2) | O1vii—BA3—BA1 | 47.16 (2) |
O1viii—BA1—BA2xii | 38.2 (2) | O1vii—BA3—BA1x | 99.21 (15) |
O1viii—BA1—BA3 | 140.4 (3) | O1vii—BA3—BA1ii | 160.1 (2) |
O1viii—BA1—BA3iv | 90.2 (2) | O1vii—BA3—BA1ix | 99.22 (15) |
O1viii—BA1—BA3xiii | 46.1 (2) | O1vii—BA3—BA2 | 142.1 (2) |
O1viii—BA1—O2iii | 93.2 (2) | O1vii—BA3—BA2iii | 37.9 (2) |
O1viii—BA1—O2xiv | 128.8 (3) | O1vii—BA3—O2xxxii | 94.25 (17) |
O1viii—BA1—O2xv | 55.1 (3) | O1vii—BA3—O2iii | 94.26 (17) |
SB1x—BA1—SB1ii | 115.51 (4) | O1vii—BA3—O2xxxiii | 119.40 (19) |
SB1x—BA1—SB1ix | 115.51 (4) | O1vii—BA3—O2xiv | 55.6 (2) |
SB1x—BA1—BA2iii | 69.91 (2) | O1vii—BA3—O2xxxiv | 55.6 (2) |
SB1x—BA1—BA2xi | 69.91 (2) | O1vii—BA3—O2xxi | 119.41 (19) |
SB1x—BA1—BA2xii | 166.25 (9) | O1x—BA3—O1xvi | 64.3 (4) |
SB1x—BA1—BA3 | 58.14 (3) | O1x—BA3—O1xxv | 64.3 (4) |
SB1x—BA1—BA3iv | 58.14 (3) | O1x—BA3—BA1xxix | 99.21 (15) |
SB1x—BA1—BA3xiii | 135.42 (8) | O1x—BA3—BA1i | 160.1 (2) |
SB1x—BA1—O2iii | 100.59 (13) | O1x—BA3—BA1 | 99.22 (15) |
SB1x—BA1—O2xiv | 33.68 (18) | O1x—BA3—BA1x | 47.14 (2) |
SB1x—BA1—O2xv | 100.59 (13) | O1x—BA3—BA1ii | 95.7 (2) |
SB1ii—BA1—SB1ix | 115.51 (4) | O1x—BA3—BA1ix | 47.16 (2) |
SB1ii—BA1—BA2iii | 69.91 (2) | O1x—BA3—BA2 | 37.9 (2) |
SB1ii—BA1—BA2xi | 166.25 (9) | O1x—BA3—BA2iii | 142.1 (2) |
SB1ii—BA1—BA2xii | 69.91 (2) | O1x—BA3—O2xxxii | 94.25 (17) |
SB1ii—BA1—BA3 | 58.14 (3) | O1x—BA3—O2iii | 94.26 (17) |
SB1ii—BA1—BA3iv | 135.42 (8) | O1x—BA3—O2xxxiii | 119.40 (19) |
SB1ii—BA1—BA3xiii | 58.14 (3) | O1x—BA3—O2xiv | 55.6 (2) |
SB1ii—BA1—O2iii | 33.68 (18) | O1x—BA3—O2xxxiv | 55.6 (2) |
SB1ii—BA1—O2xiv | 100.59 (13) | O1x—BA3—O2xxi | 119.41 (19) |
SB1ii—BA1—O2xv | 100.59 (13) | O1xvi—BA3—O1xxv | 64.3 (4) |
SB1ix—BA1—BA2iii | 166.25 (9) | O1xvi—BA3—BA1xxix | 160.1 (2) |
SB1ix—BA1—BA2xi | 69.91 (2) | O1xvi—BA3—BA1i | 99.22 (15) |
SB1ix—BA1—BA2xii | 69.91 (2) | O1xvi—BA3—BA1 | 99.21 (15) |
SB1ix—BA1—BA3 | 135.42 (8) | O1xvi—BA3—BA1x | 95.7 (2) |
SB1ix—BA1—BA3iv | 58.14 (3) | O1xvi—BA3—BA1ii | 47.16 (2) |
SB1ix—BA1—BA3xiii | 58.14 (3) | O1xvi—BA3—BA1ix | 47.14 (2) |
SB1ix—BA1—O2iii | 100.59 (13) | O1xvi—BA3—BA2 | 37.9 (2) |
SB1ix—BA1—O2xiv | 100.59 (13) | O1xvi—BA3—BA2iii | 142.1 (2) |
SB1ix—BA1—O2xv | 33.68 (18) | O1xvi—BA3—O2xxxii | 119.41 (19) |
BA2iii—BA1—BA2xi | 102.03 (5) | O1xvi—BA3—O2iii | 55.6 (2) |
BA2iii—BA1—BA2xii | 102.03 (5) | O1xvi—BA3—O2xxxiii | 94.26 (17) |
BA2iii—BA1—BA3 | 58.328 (4) | O1xvi—BA3—O2xiv | 94.25 (17) |
BA2iii—BA1—BA3iv | 127.925 (8) | O1xvi—BA3—O2xxxiv | 119.40 (19) |
BA2iii—BA1—BA3xiii | 127.924 (8) | O1xvi—BA3—O2xxi | 55.6 (2) |
BA2iii—BA1—O2iii | 90.37 (12) | O1xxv—BA3—BA1xxix | 99.22 (15) |
BA2iii—BA1—O2xiv | 90.37 (12) | O1xxv—BA3—BA1i | 99.21 (15) |
BA2iii—BA1—O2xv | 160.1 (2) | O1xxv—BA3—BA1 | 160.1 (2) |
BA2xi—BA1—BA2xii | 102.03 (5) | O1xxv—BA3—BA1x | 47.16 (2) |
BA2xi—BA1—BA3 | 127.925 (8) | O1xxv—BA3—BA1ii | 47.14 (2) |
BA2xi—BA1—BA3iv | 58.328 (4) | O1xxv—BA3—BA1ix | 95.7 (2) |
BA2xi—BA1—BA3xiii | 127.925 (8) | O1xxv—BA3—BA2 | 37.9 (2) |
BA2xi—BA1—O2iii | 160.1 (2) | O1xxv—BA3—BA2iii | 142.1 (2) |
BA2xi—BA1—O2xiv | 90.37 (12) | O1xxv—BA3—O2xxxii | 55.6 (2) |
BA2xi—BA1—O2xv | 90.37 (12) | O1xxv—BA3—O2iii | 119.40 (19) |
BA2xii—BA1—BA3 | 127.924 (8) | O1xxv—BA3—O2xxxiii | 55.6 (2) |
BA2xii—BA1—BA3iv | 127.925 (8) | O1xxv—BA3—O2xiv | 119.41 (19) |
BA2xii—BA1—BA3xiii | 58.328 (4) | O1xxv—BA3—O2xxxiv | 94.26 (17) |
BA2xii—BA1—O2iii | 90.37 (12) | O1xxv—BA3—O2xxi | 94.25 (17) |
BA2xii—BA1—O2xiv | 160.1 (2) | BA1xxix—BA3—BA1i | 94.29 (5) |
BA2xii—BA1—O2xv | 90.37 (12) | BA1xxix—BA3—BA1 | 94.29 (5) |
BA3—BA1—BA3iv | 94.29 (5) | BA1xxix—BA3—BA1x | 64.33 (7) |
BA3—BA1—BA3xiii | 94.29 (5) | BA1xxix—BA3—BA1ii | 129.92 (2) |
BA3—BA1—O2iii | 47.38 (3) | BA1xxix—BA3—BA1ix | 129.92 (2) |
BA3—BA1—O2xiv | 47.39 (3) | BA1xxix—BA3—BA2 | 122.17 (3) |
BA3—BA1—O2xv | 101.7 (2) | BA1xxix—BA3—BA2iii | 57.84 (3) |
BA3iv—BA1—BA3xiii | 94.29 (5) | BA1xxix—BA3—O2xxxii | 47.42 (18) |
BA3iv—BA1—O2iii | 101.7 (2) | BA1xxix—BA3—O2iii | 141.15 (15) |
BA3iv—BA1—O2xiv | 47.38 (3) | BA1xxix—BA3—O2xxxiii | 84.1 (2) |
BA3iv—BA1—O2xv | 47.39 (3) | BA1xxix—BA3—O2xiv | 84.1 (2) |
BA3xiii—BA1—O2iii | 47.39 (3) | BA1xxix—BA3—O2xxxiv | 47.42 (18) |
BA3xiii—BA1—O2xiv | 101.7 (2) | BA1xxix—BA3—O2xxi | 141.15 (15) |
BA3xiii—BA1—O2xv | 47.38 (3) | BA1i—BA3—BA1 | 94.29 (5) |
O2iii—BA1—O2xiv | 73.8 (3) | BA1i—BA3—BA1x | 129.92 (2) |
O2iii—BA1—O2xv | 73.8 (3) | BA1i—BA3—BA1ii | 64.33 (7) |
O2xiv—BA1—O2xv | 73.8 (3) | BA1i—BA3—BA1ix | 129.92 (2) |
O1ii—SB1—O1xvi | 98.5 (5) | BA1i—BA3—BA2 | 122.17 (3) |
O1ii—SB1—O1xvii | 98.5 (5) | BA1i—BA3—BA2iii | 57.84 (3) |
O1ii—SB1—BA1ii | 57.90 (3) | BA1i—BA3—O2xxxii | 84.1 (2) |
O1ii—SB1—BA1ix | 138.6 (4) | BA1i—BA3—O2iii | 84.1 (2) |
O1ii—SB1—BA1xviii | 57.92 (3) | BA1i—BA3—O2xxxiii | 47.42 (18) |
O1ii—SB1—SB1ii | 119.0 (4) | BA1i—BA3—O2xiv | 141.15 (15) |
O1ii—SB1—O2iii | 163.0 (5) | BA1i—BA3—O2xxxiv | 141.15 (15) |
O1ii—SB1—O2xx | 92.6 (3) | BA1i—BA3—O2xxi | 47.42 (18) |
O1ii—SB1—O2xxi | 92.6 (3) | BA1—BA3—BA1x | 129.92 (2) |
O1xvi—SB1—O1xvii | 98.5 (5) | BA1—BA3—BA1ii | 129.92 (2) |
O1xvi—SB1—BA1ii | 57.92 (3) | BA1—BA3—BA1ix | 64.33 (7) |
O1xvi—SB1—BA1ix | 57.90 (3) | BA1—BA3—BA2 | 122.17 (3) |
O1xvi—SB1—BA1xviii | 138.6 (4) | BA1—BA3—BA2iii | 57.84 (3) |
O1xvi—SB1—SB1ii | 119.0 (4) | BA1—BA3—O2xxxii | 141.15 (15) |
O1xvi—SB1—O2iii | 92.6 (3) | BA1—BA3—O2iii | 47.42 (18) |
O1xvi—SB1—O2xx | 163.0 (5) | BA1—BA3—O2xxxiii | 141.15 (15) |
O1xvi—SB1—O2xxi | 92.6 (3) | BA1—BA3—O2xiv | 47.42 (18) |
O1xvii—SB1—BA1ii | 138.6 (4) | BA1—BA3—O2xxxiv | 84.1 (2) |
O1xvii—SB1—BA1ix | 57.92 (3) | BA1—BA3—O2xxi | 84.1 (2) |
O1xvii—SB1—BA1xviii | 57.90 (3) | BA1x—BA3—BA1ii | 94.29 (5) |
O1xvii—SB1—SB1ii | 119.0 (4) | BA1x—BA3—BA1ix | 94.29 (5) |
O1xvii—SB1—O2iii | 92.6 (3) | BA1x—BA3—BA2 | 57.84 (3) |
O1xvii—SB1—O2xx | 92.6 (3) | BA1x—BA3—BA2iii | 122.17 (3) |
O1xvii—SB1—O2xxi | 163.0 (5) | BA1x—BA3—O2xxxii | 47.42 (18) |
BA1ii—SB1—BA1ix | 115.51 (4) | BA1x—BA3—O2iii | 141.15 (15) |
BA1ii—SB1—BA1xviii | 115.51 (4) | BA1x—BA3—O2xxxiii | 84.1 (2) |
BA1ii—SB1—SB1ii | 102.41 (5) | BA1x—BA3—O2xiv | 84.1 (2) |
BA1ii—SB1—O2iii | 119.59 (10) | BA1x—BA3—O2xxxiv | 47.42 (18) |
BA1ii—SB1—O2xx | 119.59 (10) | BA1x—BA3—O2xxi | 141.15 (15) |
BA1ii—SB1—O2xxi | 58.4 (3) | BA1ii—BA3—BA1ix | 94.29 (5) |
BA1ix—SB1—BA1xviii | 115.51 (4) | BA1ii—BA3—BA2 | 57.84 (3) |
BA1ix—SB1—SB1ii | 102.41 (5) | BA1ii—BA3—BA2iii | 122.17 (3) |
BA1ix—SB1—O2iii | 58.4 (3) | BA1ii—BA3—O2xxxii | 84.1 (2) |
BA1ix—SB1—O2xx | 119.59 (10) | BA1ii—BA3—O2iii | 84.1 (2) |
BA1ix—SB1—O2xxi | 119.59 (10) | BA1ii—BA3—O2xxxiii | 47.42 (18) |
BA1xviii—SB1—SB1ii | 102.41 (5) | BA1ii—BA3—O2xiv | 141.15 (15) |
BA1xviii—SB1—O2iii | 119.59 (10) | BA1ii—BA3—O2xxxiv | 141.15 (15) |
BA1xviii—SB1—O2xx | 58.4 (3) | BA1ii—BA3—O2xxi | 47.42 (18) |
BA1xviii—SB1—O2xxi | 119.59 (10) | BA1ix—BA3—BA2 | 57.84 (3) |
SB1ii—SB1—O2iii | 44.0 (3) | BA1ix—BA3—BA2iii | 122.17 (3) |
SB1ii—SB1—O2xx | 44.0 (3) | BA1ix—BA3—O2xxxii | 141.15 (15) |
SB1ii—SB1—O2xxi | 44.0 (3) | BA1ix—BA3—O2iii | 47.42 (18) |
O2iii—SB1—O2xx | 74.0 (5) | BA1ix—BA3—O2xxxiii | 141.15 (15) |
O2iii—SB1—O2xxi | 74.0 (5) | BA1ix—BA3—O2xiv | 47.42 (18) |
O2xx—SB1—O2xxi | 74.0 (5) | BA1ix—BA3—O2xxxiv | 84.1 (2) |
O1xxii—BA2—O1xxiii | 82.4 (5) | BA1ix—BA3—O2xxi | 84.1 (2) |
O1xxii—BA2—O1xxiv | 82.4 (5) | BA2—BA3—BA2iii | 180.0 |
O1xxii—BA2—O1x | 180.0 | BA2—BA3—O2xxxii | 90.0 |
O1xxii—BA2—O1xvi | 97.6 (5) | BA2—BA3—O2iii | 90.0 |
O1xxii—BA2—O1xxv | 97.6 (5) | BA2—BA3—O2xxxiii | 90.0 |
O1xxii—BA2—BA1xxvi | 51.14 (3) | BA2—BA3—O2xiv | 90.0 |
O1xxii—BA2—BA1xxvii | 113.3 (3) | BA2—BA3—O2xxxiv | 90.0 |
O1xxii—BA2—BA1xxii | 51.12 (3) | BA2—BA3—O2xxi | 90.0 |
O1xxii—BA2—BA1x | 128.88 (3) | BA2iii—BA3—O2xxxii | 90.0 |
O1xxii—BA2—BA1ii | 66.7 (3) | BA2iii—BA3—O2iii | 90.0 |
O1xxii—BA2—BA1ix | 128.87 (3) | BA2iii—BA3—O2xxxiii | 90.0 |
O1xxii—BA2—BA3 | 130.5 (3) | BA2iii—BA3—O2xiv | 90.0 |
O1xxii—BA2—BA3xxii | 49.5 (3) | BA2iii—BA3—O2xxxiv | 90.0 |
O1xxiii—BA2—O1xxiv | 82.4 (5) | BA2iii—BA3—O2xxi | 90.0 |
O1xxiii—BA2—O1x | 97.6 (5) | O2xxxii—BA3—O2iii | 166.1 (5) |
O1xxiii—BA2—O1xvi | 180.0 | O2xxxii—BA3—O2xxxiii | 46.1 (5) |
O1xxiii—BA2—O1xxv | 97.6 (5) | O2xxxii—BA3—O2xiv | 120.0 |
O1xxiii—BA2—BA1xxvi | 51.12 (3) | O2xxxii—BA3—O2xxxiv | 73.9 (5) |
O1xxiii—BA2—BA1xxvii | 51.14 (3) | O2xxxii—BA3—O2xxi | 120.0 |
O1xxiii—BA2—BA1xxii | 113.3 (3) | O2iii—BA3—O2xxxiii | 120.0 |
O1xxiii—BA2—BA1x | 66.7 (3) | O2iii—BA3—O2xiv | 73.9 (5) |
O1xxiii—BA2—BA1ii | 128.87 (3) | O2iii—BA3—O2xxxiv | 120.0 |
O1xxiii—BA2—BA1ix | 128.88 (3) | O2iii—BA3—O2xxi | 46.1 (5) |
O1xxiii—BA2—BA3 | 130.5 (3) | O2xxxiii—BA3—O2xiv | 166.1 (5) |
O1xxiii—BA2—BA3xxii | 49.5 (3) | O2xxxiii—BA3—O2xxxiv | 120.0000 (1) |
O1xxiv—BA2—O1x | 97.6 (5) | O2xxxiii—BA3—O2xxi | 73.9 (5) |
O1xxiv—BA2—O1xvi | 97.6 (5) | O2xiv—BA3—O2xxxiv | 46.1 (5) |
O1xxiv—BA2—O1xxv | 180.0 | O2xiv—BA3—O2xxi | 120.0000 (1) |
O1xxiv—BA2—BA1xxvi | 113.3 (3) | O2xxxiv—BA3—O2xxi | 166.1 (5) |
O1xxiv—BA2—BA1xxvii | 51.12 (3) | BA1xxvii—O2—BA1xxxv | 92.2 (4) |
O1xxiv—BA2—BA1xxii | 51.14 (3) | BA1xxvii—O2—SB1xxxvi | 179.9115 (8) |
O1xxiv—BA2—BA1x | 128.87 (3) | BA1xxvii—O2—SB1xxxvii | 87.90 (13) |
O1xxiv—BA2—BA1ii | 128.88 (3) | BA1xxvii—O2—BA3xxii | 85.2 (2) |
O1xxiv—BA2—BA1ix | 66.7 (3) | BA1xxvii—O2—BA3xxxvi | 85.2 (2) |
O1xxiv—BA2—BA3 | 130.5 (3) | BA1xxxv—O2—SB1xxxvi | 87.90 (13) |
O1xxiv—BA2—BA3xxii | 49.5 (3) | BA1xxxv—O2—SB1xxxvii | 179.9138 (8) |
O1x—BA2—O1xvi | 82.4 (5) | BA1xxxv—O2—BA3xxii | 85.2 (2) |
O1x—BA2—O1xxv | 82.4 (5) | BA1xxxv—O2—BA3xxxvi | 85.2 (2) |
O1x—BA2—BA1xxvi | 128.87 (3) | SB1xxxvi—O2—SB1xxxvii | 92.0 (6) |
O1x—BA2—BA1xxvii | 66.7 (3) | SB1xxxvi—O2—BA3xxii | 94.81 (16) |
O1x—BA2—BA1xxii | 128.88 (3) | SB1xxxvi—O2—BA3xxxvi | 94.81 (16) |
O1x—BA2—BA1x | 51.12 (3) | SB1xxxvii—O2—BA3xxii | 94.81 (16) |
O1x—BA2—BA1ii | 113.3 (3) | SB1xxxvii—O2—BA3xxxvi | 94.81 (16) |
O1x—BA2—BA1ix | 51.14 (3) | BA3xxii—O2—BA3xxxvi | 166.1 (5) |
Symmetry codes: (i) x−1, y, z; (ii) y−x, −x+1, −z+3/2; (iii) x−y, x, z+1/2; (iv) x+1, y, z; (v) −y+1, x−y, z; (vi) −y+1, x−y+1, z; (vii) y−x, −x, z; (viii) y−x+1, −x+1, z; (ix) y−x+1, −x+1, −z+3/2; (x) y−x, −x, −z+3/2; (xi) x−y+1, x, z+1/2; (xii) x−y+1, x+1, z+1/2; (xiii) x+1, y+1, z; (xiv) −x+1, −y, z+1/2; (xv) y+1, y−x+1, z+1/2; (xvi) x, y, −z+3/2; (xvii) −y+1, x−y+1, −z+3/2; (xviii) y−x+1, −x+2, −z+3/2; (xix) x, y+1, z; (xx) −x+1, −y+1, z+1/2; (xxi) y, y−x+1, z+1/2; (xxii) x−y, x, z−1/2; (xxiii) −x, −y, z−1/2; (xxiv) y, y−x, z−1/2; (xxv) −y, x−y, −z+3/2; (xxvi) x−y−1, x−1, z−1/2; (xxvii) x−y, x−1, z−1/2; (xxviii) −y, x−y, z; (xxix) x−1, y−1, z; (xxx) x, y−1, z; (xxxi) y−x−1, −x, −z+3/2; (xxxii) x−y−1, x−1, z+1/2; (xxxiii) −x, −y, z+1/2; (xxxiv) y, y−x, z+1/2; (xxxv) −x+1, −y, −z+1; (xxxvi) x−y+1, x, z−1/2; (xxxvii) −x+1, −y+1, −z+1. |