Table S1 Atomic Coordinates and Isotropic Equivalent Displacement Parameters (Å2) for Sample # 1

Table S1 Atomic coordinates and isotropic equivalent displacement parameters (Å2) for sample # 1

Atom Occupancy x y z Ueq Ca1 1.000 0.01034(6) 0.81372(6) 0.87305(5) 0.01622(17) Ca2 1.000 0.99099(9) 0.18532(8) 0.12222(5) 0.0223(2) M1 Al0.739(4)Cr0.261(4) 0 0 –0.00004(12) 0.0118(3) M2 Al0.714(4)Cr0.286(4) 0 0 0.24821(13) 0.0117(3) S1 0.995(6) 1/3 2/3 0.48820(8) 0.0258(6) S2 0.939(3) 1/3 2/3 0.74713(18) 0.0213(4) S3 S0.914(3)C0.086(3) 1/3 2/3 0.00390(8) 0.0110(4) C4 0.119(13) 1/3 2/3 0.250(5) 0.039(16) O1 1.000 0.9949(2) 0.1356(2) 0.94240(11) 0.0095(5)* H1 1.000 0.994(2) 0.1887(16) 0.9792(7) 0.000(8)* O2 1.000 0.0103(3) 0.8745(3) 0.05369(14) 0.0261(9) H2 1.000 0.0034(18) 0.7883(12) 0.0383(12) 0.000(8)* O3 1.000 –0.0036(3) 0.1334(3) 0.80233(13) 0.0226(9) H3 1.000 0.052(4) 0.2250(13) 0.7824(12) 0.052(14)* O4 1.000 0.0015(3) 0.8679(3) 0.19076(13) 0.0169(8) H4 1.000 0.0509(14) 0.8317(19) 0.2158(12) 0.045(14)* Ow5 1.000 –0.0108(3) 0.3407(3) 0.0451(2) 0.0466(11) H5A 1.000 0.0791(8) 0.4106(18) 0.0285(10) 0.000(8)* H5B 1.000 –0.0804(8) 0.3670(16) 0.0344(17) 0.039(14)* Ow6 1.000 0.0077(3) 0.6641(3) 0.95697(18) 0.0281(9) H6A 1.000 0.0801(8) 0.6405(15) 0.9474(13) 0.08(2)* H6B 1.000 –0.0662(15) 0.5851(18) 0.9802(11) 0.08(2)* Ow7 1.000 –0.0034(3) 0.3368(3) 0.2049(2) 0.0383(12) H7A 1.000 0.0843(13) 0.4195(19) 0.2182(8) 0.11(3)* H7B 1.000 –0.0287(17) 0.360(2) 0.1643(7) 0.021(11)* Ow8 1.000 0.0031(4) 0.6519(5) 0.7929(3) 0.0576(15) H8A 1.000 –0.0716(12) 0.5620(14) 0.8090(11) 0.052(15)* H8B 1.000 0.0747(11) 0.6347(18) 0.7749(12) 0.046(14)* Ow9 1.000 0.2548(3) 0.4047(3) 0.62088(15) 0.0317(9) H9A 1.000 0.279(3) 0.4572(19) 0.6605(5) 0.08(2)* H9B 1.000 0.3281(17) 0.462(3) 0.5903(6) 0.060(18)* Ow10 1.000 0.7318(3) 0.5896(3) 0.37492(18) 0.0410(11) H10A 1.000 0.730(2) 0.5254(15) 0.3424(6) 0.027(13)* H10B 1.000 0.688(2) 0.5322(16) 0.4126(5) 0.000(9)* Ow11 1.000 0.2438(4) 0.4060(4) 0.1302(2) 0.0722(15) H11A 1.000 0.3405(8) 0.4334(16) 0.1433(13) 0.028(12)* H11B 1.000 0.2513(18) 0.4913(15) 0.111(2) 0.9(2)* Ow12 1.000 0.7582(3) 0.5965(3) 0.8682(2) 0.0471(11) H12A 1.000 0.7189(12) 0.6574(10) 0.8794(17) 0.042(12)* H12B 1.000 0.6744(15) 0.5046(11) 0.8587(15) 0.038(13)* O13 1.000 1/3 2/3 0.4225(3) 0.0353(15) O14 0.788(16) 1/3 2/3 0.8113(4) 0.125(6) O14' 0.251(13) 1/3 2/3 0.6815(7) 0.003(3)* O15 0.914(3) 1/3 2/3 0.0743(3) 0.0285(17) O16 1.000 0.1983(3) 0.6335(4) 0.51203(18) 0.0444(10) O17 0.823(8) 0.1963(4) 0.6271(6) 0.7242(3) 0.079(2) O17' 0.205(7) 0.1876(9) 0.5690(10) 0.7701(5) 0.000(2)* O18 0.914(3) 0.1952(3) 0.5711(4) –0.0197(2) 0.0313(11) O18' 0.086(3) 0.253(2) 0.519(2) –0.0101(9) 0.000(4)* O19 0.355(7) 0.1909(9) 0.6166(12) 0.2323(5) 0.056(4)* O19' 0.334(6) 0.2310(9) 0.7047(10) 0.2516(8) 0.066(3) * Refinement in isotropic approximation. Table S2 Atomic coordinates and isotropic equivalent displacement parameters (Å2) for sample # 2

Atom Occupancy x y z Ueq Ca1 1.000 0.00836(7) 0.81344(6) 0.87515(4) 0.01929(18) Ca2 1.000 0.99062(8) 0.18587(8) 0.12456(4) 0.0198(2) M1 Al0.841(4)Cr0.159(4) 0 0 0.00008(14) 0.0128(3) M2 Al0.856(4)Cr0.144(4) 0 0 0.24972(14) 0.0122(3) S1 S0.949(3)C0.051(3) 1/3 2/3 0.49202(7) 0.0234(5) S2 0.931(3) 1/3 2/3 0.74958(15) 0.0184(3) S3 0.927(5) 1/3 2/3 0.00756(9) 0.0167(5) C4 0.139(9) 1/3 2/3 0.246(2) 0.000(6)* O1 1.000 0.9941(2) 0.1321(2) 0.94407(10) 0.0165(7) H1 1.000 0.997(2) 0.1903(17) 0.9797(7) 0.010(8)* O2 1.000 0.0067(3) 0.8710(3) 0.05482(12) 0.0209(8) H2 1.000 0.0270(16) 0.7956(13) 0.0488(14) 0.024(10)* O3 1.000 –0.0020(2) 0.1337(3) 0.80510(12) 0.0233(9) H3 1.000 –0.004(3) 0.198(2) 0.7735(13) 0.12(3)* O4 1.000 0.0038(3) 0.8696(3) 0.19431(11) 0.0167(8) H4 1.000 0.0017(19) 0.7896(13) 0.2155(11) 0.000(8)* OW5 1.000 –0.0084(3) 0.3389(3) 0.04658(17) 0.0426(10) H5A 1.000 0.0768(9) 0.4299(13) 0.0429(15) 0.020(9)* H5B 1.000 –0.0872(8) 0.3532(15) 0.0380(12) 0.007(8)* OW6 1.000 0.0085(3) 0.6642(3) 0.95906(16) 0.0330(9) H6A 1.000 0.0330(16) 0.6121(17) 0.9296(10) 0.048(13)* H6B 1.000 –0.0775(11) 0.5974(18) 0.9805(8) 0.031(11)* OW7 1.000 –0.0062(3) 0.3363(3) 0.20716(18) 0.0396(11) H7A 1.000 0.0728(12) 0.4184(17) 0.2261(11) 0.09(2)* H7B 1.000 –0.0681(12) 0.3667(18) 0.1890(13) 0.081(19)* OW8 1.000 0.0029(3) 0.6527(4) 0.7957(2) 0.0562(14) H8A 1.000 –0.0947(7) 0.580(2) 0.7899(14) 0.056(16)* H8B 1.000 0.0597(11) 0.6264(19) 0.7697(11) 0.018(9)* OW9 1.000 0.2612(3) 0.4045(3) 0.62274(17) 0.0412(10) H9A 1.000 0.280(2) 0.4748(13) 0.6549(5) 0.000(7)* H9B 1.000 0.300(5) 0.455(2) 0.5828(6) 0.27(5)* OW10 1.000 0.7390(3) 0.5909(3) 0.37676(14) 0.0383(11) H10A 1.000 0.6645(11) 0.6067(18) 0.3607(10) 0.078(19)* H10B 1.000 0.7040(19) 0.5395(17) 0.4167(5) 0.006(8)* OW11 0.876(6) 0.2386(3) 0.4012(3) 0.13101(19) 0.0412(11) H11A 1.000 0.3191(9) 0.3895(15) 0.1420(18) 0.14(3)* H11B 1.000 0.2795(17) 0.4964(10) 0.1137(11) 0.017(8)* OW12 1.000 0.7537(4) 0.5951(4) 0.86941(16) 0.0511(14) H12A 1.000 0.7402(16) 0.6725(11) 0.8843(12) 0.062(14)* H12B 1.000 0.6624(13) 0.5289(15) 0.8490(9) 0.000(7)* O13 0.949(3) 1/3 2/3 0.4225(3) 0.0531(19) O14 0.906(4) 1/3 2/3 0.8154(2) 0.059(2) O15 1.000 1/3 2/3 0.07538(19) 0.0198(12) O16 0.949(3) 0.1957(3) 0.6295(4) 0.51363(18) 0.0521(12) O16' 0.051(3) 0.252(3) 0.728(3) 0.4984(15) 0.000(7)* O17 0.906(4) 0.1928(3) 0.6225(3) 0.72614(14) 0.0437(10) O17' 0.094(4) 0.247(3) 0.729(3) 0.7311(11) 0.034(8)* O18 0.608(7) 0.1914(4) 0.5690(4) –0.01856(18) 0.0042(9)* O18' 0.392(7) 0.2194(18) 0.572(2) –0.0080(7) 0.162(9) O19 0.372(6) 0.1941(7) 0.6213(10) 0.2393(4) 0.046(3) O19' 0.308(6) 0.2331(10) 0.7087(10) 0.2507(6) 0.056(3) * Refinement in isotropic approximation. Table S3 Atomic coordinates and isotropic equivalent displacement parameters (Å2) for sample # 3

Atom Occupancy x y z Ueq Ca1 1.000 0.00552(9) 0.81089(8) 0.87474(6) 0.02217(19) Ca2 1.000 0.99183(7) 0.18806(8) 0.12450(6) 0.01987(19) M1 Al1.000 0 0 0.00007(13) 0.0140(3) M2 Al1.000 0 0 0.24831(14) 0.0154(3) S1 0.973(5) 1/3 2/3 0.49065(8) 0.0225(5) S2 0.930(4) 1/3 2/3 0.74906(15) 0.0201(3) S3 0.903(7) 1/3 2/3 0.00712(10) 0.0199(6) C4 0.510(17) 1/3 2/3 0.2470(14) 0.033(3) O1 1.000 0.9949(3) 0.1272(3) 0.94428(14) 0.0227(7) H1 1.000 0.991(2) 0.2007(18) 0.9680(12) 0.000(7)* O2 1.000 0.0045(3) 0.8690(3) 0.05269(13) 0.0187(8) H2 1.000 –0.028(4) 0.840(5) 0.0966(8) 0.069(18)* O3 1.000 –0.0012(2) 0.1335(3) 0.80348(13) 0.0166(7) H3 1.000 0.017(4) 0.190(3) 0.7651(10) 0.023(11)* O4 1.000 0.0022(3) 0.8730(3) 0.19369(15) 0.0234(8) H4 1.000 0.003(7) 0.850(7) 0.2387(10) 0.16(5)* OW5 1.000 –0.0085(3) 0.3354(4) 0.0434(2) 0.0477(11) H5A 1.000 0.0703(12) 0.4235(17) 0.0279(13) 0.004(9)* H5B 1.000 –0.0941(10) 0.332(2) 0.0306(13) 0.000(7)* OW6 1.000 0.0098(4) 0.6666(4) 0.9596(2) 0.0355(9) H6A 1.000 0.0838(13) 0.647(2) 0.948(2) 0.072(19)* H6B 1.000 –0.0765(14) 0.5757(17) 0.963(2) 0.046(18)* OW7 1.000 –0.0024(4) 0.3379(4) 0.2099(3) 0.0423(10) H7A 1.000 0.0913(10) 0.416(2) 0.2003(19) 0.037(13)* H7B 1.000 –0.0683(15) 0.371(3) 0.201(3) 0.09(2)* OW8 1.000 0.0007(4) 0.6569(4) 0.7924(3) 0.0485(15) H8A 1.000 –0.019(7) 0.603(3) 0.8318(6) 0.11(3)* H8B 1.000 –0.020(4) 0.592(2) 0.7569(8) 0.043(14)* OW9 1.000 0.2580(3) 0.4048(3) 0.6235(2) 0.0420(10) H9A 1.000 0.306(4) 0.4882(17) 0.6503(8) 0.036(13)* H9B 1.000 0.289(3) 0.434(2) 0.5800(5) 0.005(8)* OW10 1.000 0.7404(4) 0.5944(3) 0.37678(15) 0.0423(12) H10A 1.000 0.710(6) 0.548(3) 0.3359(6) 0.063(18)* H10B 1.000 0.703(5) 0.521(2) 0.4096(8) 0.058(17)* OW11 0.971(8) 0.2394(3) 0.4001(3) 0.1281(2) 0.0469(12) H11A 1.000 0.3125(13) 0.3741(17) 0.127(2) 0.035(11)* H11B 1.000 0.282(2) 0.4957(13) 0.1114(13) 0.007(8)* OW12 1.000 0.7618(4) 0.6048(4) 0.8717(2) 0.0553(14) H12A 1.000 0.752(3) 0.6814(19) 0.890(2) 0.23(6)* H12B 1.000 0.6697(17) 0.536(3) 0.8551(15) 0.026(12)* O13 0.973(5) 1/3 2/3 0.4202(3) 0.047(2) O14 0.930(4) 1/3 2/3 0.8155(3) 0.059(2) O15 0.902(16) 1/3 2/3 0.0758(2) 0.0256(16) O16 0.973(5) 0.1939(4) 0.6234(4) 0.5124(2) 0.0546(13) O17 0.925(8) 0.1934(3) 0.6224(3) 0.72514(18) 0.0403(10) O18 0.884(9) 0.1964(3) 0.5681(4) –0.01671(14) 0.0325(12) O19 0.558(8) 0.1974(5) 0.6171(6) 0.2387(3) 0.043(2) O19' 0.166(7) 0.283(2) 0.750(2) 0.2509(11) 0.057(5) * Refinement in isotropic approximation. Table S4 Selected interatomic distances (Å) and angles (°) in ettringites

# 1 # 2 # 3

Ca1–O1 2.451(2) 2.416(2) 2.405(3) Ca1–O1 2.417(2) 2.417(2) 2.426(3) Ca1–O3 2.419(3) 2.401(3) 2.426(3) Ca1–O3 2.474(3) 2.460(3) 2.466(3) Ca1–Ow6 2.457(4) 2.463(4) 2.449(5) Ca1–Ow8 2.478(5) 2.462(4) 2.448(5) Ca1–Ow10 2.680(3) 2.648(3) 2.643(4) Ca1–Ow12 2.657(3) 2.682(3) 2.551(4) mean 2.504 2.494 2.477 Ca2–O2 2.367(3) 2.419(3) 2.462(3) Ca2–O2 2.428(3) 2.422(3) 2.446(3) Ca2–O4 2.366(3) 2.400(3) 2.385(3) Ca2–O4 2.437(3) 2.441(3) 2.435(3) Ca2–Ow5 2.415(4) 2.397(4) 2.397(4) Ca2–Ow7 2.441(4) 2.438(4) 2.461(5) Ca2–Ow9 2.582(3) 2.622(3) 2.602(3) Ca2–Ow11 2.680(3) 2.624(3) 2.602(3) mean 2.465 2.470 2.474 M1–O1(3×) 1.870(4) 1.937(3) 1.883(4) M1–O2(3×) 1.985(3) 1.897(4) 1.872(4) mean 0.928 1.917 1.878 M2–O3(3×) 1.914(4) 1.925(4) 1.912(3) M2–O4(3×) 1.937(3) 1.904(3) 1.852(4) mean 1.926 1.915 1.882 S1–O13 1.415(6) 1.494(6) 1.507(7) S1–O16(3×) 1.461(3) 1.461(3) 1.462(4) S1–O16'(3×) – 1.40(4) – O13–S1–O16(3×) 110.57(17) 108.54(16) 108.6(2) O16–S1–O16(3×) 108.35(17) 110.38(16) 110.4(2) O13–S1–O16'(3×) – 95.6(14) – O16'–S1–O16'(3×) – 119.1(5) –

S2–O14 1.383(10) 1.415(6) 1.420(6) S2–O17(3×) 1.457(5) 1.486(3) 1.481(3) O14–S2–O17(3×) 109.8(3) 109.82(17) 110.21(19) O17–S2–O17(3×) 109.1(3) 109.12(17) 108.73(19) S2–O14' 1.413(15) – – S2–O17'(3×) 1.526(9) 1.51(3) – O14–S2–O17'(3×) 71.0(4) 105.3(9) – O14'–S2–O17'(3×) 109.0(4) – – O17'–S2–O17'(3×) 110.0(4) 113.3(8) –

S3–O15 1.515(6) 1.458(4) 1.470(5) S3–O18(3×) 1.466(3) 1.520(4) 1.464(3) S3–O18'(3×) 1.465(19) 1.234(17) – O15–S3–O18(3×) 110.31(18) 111.68(16) 110.36(15) O18–S3–O18(3×) 108.62(18) 107.17(17) 108.57(15) O15–S3–O18'(3×) 101.9(8) 105.7(7) – O18'–S3–O18'(3×) 115.9(5) 112.9(6) –

C4–O19(3×) 1.45(3) 1.389(9) 1.349(6) O19–C4–O19(3×) 114(3) 119.0(8) 118.3(6)

C4–O19'(3×) 1.410(10) 1.425(10) 1.320(13) O19'–C4–O19'(3×) 119.9(4) 119.5(5) 119.6(4) Table S5 Hydrogen bonds in the Cr-rich ettringite structures in comparison with neutron diffraction data (Hartman and Berliner 2006) (right column)

Sample O–H (Å) H···O (Å) O···O (Å) O–HO (°) H···O (Å)

O1–H1···Ow5 # 1 0.996(9) 2.238(12) 3.215(5) 166.6(18) 2.340 O1–H1···Ow5 # 2 0.996(9) 2.227(11) 3.211(5) 169(2) O1–H1···Ow5 # 3 0.988(10) 2.208(14) 3.169(6) 164(3) O2–H2···Ow6 # 1 0.989(9) 2.253(18) 3.138(5) 148(2) 2.235 O2–H2···Ow6 # 2 0.990(9) 2.37(2) 3.111(5) 131(2) O2–H2···Ow6 # 3 1.002(10) 3.66(4) 3.043(6) 46 O3–H3···Ow7 # 1 0.995(9) 2.34(3) 3.100(5) 133(3) 2.347 O3–H3···Ow7 # 2 1.000(10) 2.120(11) 3.118(5) 176(2) O3–H3···Ow7 # 3 0.997(10) 2.13(2) 3.049(6) 153(3) O4–H4···Ow8 # 1 0.995(10) 2.467(16) 3.279(6) 138.5(13) 2.130 O4–H4···Ow8 # 2 0.997(9) 2.315(15) 3.266(6) 159(2) O4–H4···Ow8 # 3 0.997(10) 2.45(6) 3.209(7) 133(6) Ow5–H5A···O18 # 1 0.984(8) 1.917(14) 2.828(5) 152.8(15) 1.824 Ow5–H5A···O18 # 2 0.994(8) 1.96(2) 2.806(5) 142(2) Ow5–H5A···O18' # 2 1.94(2) 2.839(17) 150(3) Ow5–H5A···O18 # 3 0.997(9) 1.803(13) 2.784(5) 167(3) Ow5–H5B···O16 # 1 0.990(9) 1.892(11) 2.879(5) 174.2(12) 1.894 Ow5–H5B···O16 # 2 0.992(9) 1.919(12) 2.881(5) 162.7(12) Ow5–H5B···O16' # 2 1.99(3) 2.81(3) 138(2) Ow5–H5B···O16 # 3 0.980(9) 1.957(17) 2.842(5) 149.0(19) Ow6–H6A···O18 # 1 0.994(9) 1.944(18) 2.821(5) 146(2) 1.769 Ow6–H6A···O18 # 2 0.990(9) 2.35(3) 2.791(6) 106.3(17) Ow6–H6A···O18 # 3 0.997(10) 2.02(3) 2.858(6) 141(4) Ow6–H6B···O16 # 1 0.995(9) 1.732(10) 2.722(5) 173(2) 1.813 Ow6–H6B···O16 # 2 0.991(8) 1.791(14) 2.719(5) 154.6(19) Ow6–H6B···O16 # 3 0.998(10) 1.84(3) 2.738(6) 148(4) Ow7–H7A···O19 # 1 0.999(9) 1.94(2) 2.848(11) 150(2) 2.218 Ow7–H7A···O19 # 2 0.993(9) 2.005(16) 2.929(9) 153.8(18) Ow7–H7A···O19 # 3 0.997(9) 2.12(3) 2.862(7) 130(3) Ow7–H7B···O17 # 1 0.994(9) 2.70(3) 2.872(7) 89.4(15) 2.019 Ow7–H7B···O17 # 2 0.994(9) 2.02(2) 2.802(5) 134(2) Ow7–H7B···O17 # 3 0.996(10) 1.90(3) 2.817(5) 152(6) Ow8–H8A···O19 # 1 0.998(9) 2.19(3) 2.712(12) 110.7(18) 1.752 Ow8–H8A···O19' # 1 0.998(9) 1.99(2) 2.537(11) 112.3(17) Ow8–H8A···O19 # 2 0.994(8) 1.86(2) 2.678(9) 137.6(17) Ow8–H8A···O19' # 2 0.994(8) 1.636(19) 2.578(11) 156(3) Ow8–H8A···O19 # 3 0.997(10) 2.84(3) 2.678(9) 73 Ow8–H8B···O17 # 1 0.994(9) 1.782(13) 2.750(7) 164(3) 2.025 Ow8–H8B···O17 # 2 0.998(9) 1.783(10) 2.761(5) 165.9(14) Ow8–H8B···O17' # 2 2.00(3) 2.80(3) 134.9(16) Ow8–H8B···O17 # 3 0.998(10) 2.35(4) 2.780(6) 105(3) Ow8–H8B···O19 # 3 0.998(10) 2.00(3) 2.725(7) 128(3) Ow9–H9A···O17 # 1 0.994(9) 1.801(13) 2.769(6) 164(2) 1.708 Ow9–H9A···O17 # 2 0.990(9) 1.877(13) 2.771(4) 148.7(19) Ow9–H9A···O17' # 2 1.72(3) 2.63(3) 150.3(16) Ow9–H9A···O17 # 3 0.996(9) 1.823(15) 2.740(6) 151(2) Ow9–H9B···O16 # 1 0.997(9) 1.965(19) 2.836(5) 144(2) 1.764 Ow9–H9B···O16 # 2 1.000(9) 1.847(12) 2.841(5) 172(3) Ow9–H9B···O16' # 2 1.000(9) 2.06(4) 2.96(3) 150(4) Ow9–H9B···O16 # 3 0.991(9) 1.971(17) 2.897(7) 154(2) Ow10–H10A···O14 # 1 0.999(9) 2.015(12) 2.928(5) 150.8(13) 1.890 Ow10–H10A···O14 # 2 > 3 2.900(4) Ow10–H10A···Ow12 # 2 2.16(2) 2.988(7) 139.5 Ow10–H10A···O14 # 3 0.987(9) 2.25(3) 2.926(4) 125(3) Ow10–H10B···O18 # 1 0.997(9) 1.777(10) 2.772(6) 175(2) 2.014 Ow10–H10B···O18 # 2 0.998(9) 1.774(10) 2.765(5) 172.0(16) Ow10–H10B···O18' # 2 1.95(2) 2.940(18) 173.2(19) Ow10–H10B···O18 # 3 1.000(9) 1.830(15) 2.793(5) 161(3) Ow11–H11A···Ow9 # 1 1.008(7) 2.49(2) 3.040(6) 113.6(15) 1.863 Ow11–H11A···Ow9 # 2 1.004(8) 2.13(2) 2.984(5) 141(2) Ow11–H11A···Ow9 # 3 0.999(9) 2.031(12) 2.993(5) 160.9(15) Ow11–H11B···O15 # 1 1.005(9) 1.881(13) 2.842(5) 158.9(18) 1.906 Ow11–H11B···O15 # 2 1.000(8) 1.882(9) 2.876(3) 172.1(16) Ow11–H11B···O15 # 3 0.996(9) 1.868(10) 2.855(4) 170(2) Ow12–H12A···Ow10 # 1 1.011(9) 2.006(14) 2.963(5) 157(2) 2.078 Ow12–H12A···Ow10 # 2 1.006(9) 2.276(14) 3.059(4) 133.7(15) Ow12–H12A···Ow10 # 3 0.999(10) 2.20(3) 2.951(6) 131(3) Ow12–H12A···O1 # 1 1.011(9) 2.44(2) 3.026(4) 116.4(15) Ow12–H12A···O1 # 2 1.006(9) 2.156(17) 2.989(6) 139.0(15) Ow12–H12A···O1 # 3 0.999(10) 2.17(2) 2.997(5) 139(3) Ow12–H12B···O13 # 1 1.010(9) 2.33(3) 2.847(4) 111(2) 2.223 Ow12–H12B···O13 # 2 1.016(9) 2.72(2) 2.833(4) 85.5(12) Ow12–H12B···O13 # 3 0.994(10) 2.66(4) 2.870(5) 92(2) Note. Unsuitable H···O distances and O–HO angles are marked by bold. Alternative H-bonds are shown by italic