Table 6. Bond lenghts (A) and angles () in thaumasite (Shelx format).

---------------------------
T = 301 K
Bond lengths and angles
 
 Ca -        Distance       Angles
 O4_$15    2.4048 (0.0053)
 O3_$15    2.4122 (0.0055)  102.39 (0.12)
 O1_$7     2.4490 (0.0030)   80.14 (0.19)  75.67 (0.19)
 O7_$15    2.4510 (0.0046)  148.61 (0.16)  86.78 (0.20) 131.20 (0.24)
 O8_$15    2.4670 (0.0050)   83.37 (0.19) 153.76 (0.17) 130.51 (0.24)  76.30 (0.08)
 O8_$7     2.4796 (0.0049)   84.69 (0.19) 146.09 (0.16)  72.95 (0.15) 104.43 (0.12)  59.23 (0.16)
 O7_$7     2.4864 (0.0047)  150.48 (0.16)  83.60 (0.19)  73.34 (0.15)  59.51 (0.16) 104.09 (0.11)  75.43 (0.08)
 O2_$15    2.5207 (0.0031)   75.85 (0.17)  80.72 (0.17) 141.59 (0.12)  76.15 (0.14)  75.89 (0.14) 132.80 (0.23) 133.57 (0.22)
 Si_$7     3.4030 (0.0076)  177.21 (0.18)  80.25 (0.19) 101.52 (0.18)  29.91 (0.09)  93.86 (0.13)  93.63 (0.13)  30.14 (0.08)
 Si_$9     3.4441 (0.0077)   78.44 (0.18) 176.08 (0.13) 100.78 (0.18)  94.47 (0.13)  29.91 (0.09)  29.99 (0.09)  93.82 (0.12)
               Ca -          O4_$15        O3_$15        O1_$7         O7_$15        O8_$15        O8_$7         O7_$7
 
 Si -        Distance       Angles
 O7        1.7686 (0.0057)
 O7_$17    1.7686 (0.0057)   87.70 (0.34)
 O7_$12    1.7686 (0.0057)   87.70 (0.34)  87.70 (0.34)
 O8_$22    1.7938 (0.0058)  178.68 (0.43)  93.52 (0.14)  92.87 (0.14)
 O8_$23    1.7938 (0.0058)   92.87 (0.14) 178.68 (0.43)  93.52 (0.14)  85.90 (0.33)
 O8_$18    1.7938 (0.0058)   93.52 (0.14)  92.87 (0.14) 178.68 (0.43)  85.90 (0.33)  85.90 (0.33)
 Ca_$3     3.4030 (0.0076)   43.71 (0.17)  93.91 (0.33)  44.90 (0.17) 136.62 (0.15)  87.32 (0.16) 136.20 (0.15)
 Ca_$1     3.4030 (0.0076)   44.90 (0.17)  43.71 (0.17)  93.91 (0.33) 136.20 (0.15) 136.62 (0.15)  87.32 (0.16)  68.92 (0.18)
 Ca_$5     3.4030 (0.0076)   93.91 (0.33)  44.90 (0.17)  43.71 (0.17)  87.32 (0.16) 136.20 (0.15) 136.62 (0.15)  68.92 (0.18)
 Ca_$4     3.4441 (0.0077)  136.36 (0.16)  86.67 (0.17) 135.18 (0.16)  43.29 (0.17)  92.09 (0.32)  43.71 (0.17) 179.41 (0.22)
 Ca_$2     3.4441 (0.0077)  135.18 (0.16) 136.36 (0.16)  86.67 (0.17)  43.71 (0.17)  43.29 (0.17)  92.09 (0.32) 111.55 (0.04)
 Ca_$6     3.4441 (0.0077)   86.67 (0.17) 135.18 (0.16) 136.36 (0.16)  92.09 (0.32)  43.71 (0.17)  43.29 (0.17) 111.55 (0.04)
               Si -          O7            O7_$17        O7_$12        O8_$22        O8_$23        O8_$18        Ca_$3
 
 C -         Distance       Angles
 O5        1.2893 (0.0032)
 O5_$15    1.2893 (0.0032)  119.91 (0.03)
 O5_$3     1.2893 (0.0032)  119.91 (0.03) 119.91 (0.03)
 O2_$15    3.4067 (0.0050)   49.24 (0.24)  85.70 (0.23) 132.07 (0.33)
 O2        3.4067 (0.0050)   85.70 (0.23) 132.07 (0.33)  49.24 (0.24)  83.13 (0.14)
 O2_$3     3.4067 (0.0050)  132.07 (0.33)  49.24 (0.24)  85.70 (0.23)  83.13 (0.14)  83.13 (0.14)
 O4_$15    3.4913 (0.0033)   77.20 (0.18)  42.75 (0.18) 161.40 (0.21)  52.07 (0.08) 132.26 (0.16)  76.64 (0.09)
 O4        3.4913 (0.0034)   42.75 (0.18) 161.40 (0.21)  77.20 (0.18)  76.64 (0.09)  52.07 (0.08) 132.26 (0.16) 119.20 (0.03)
 O4_$3     3.4913 (0.0033)  161.40 (0.21)  77.20 (0.18)  42.75 (0.18) 132.26 (0.16)  76.64 (0.09)  52.07 (0.08) 119.20 (0.03)
               C -           O5            O5_$15        O5_$3         O2_$15        O2            O2_$3         O4_$15
 
 S -         Distance       Angles
 O9        1.4350 (0.0095)
 O6_$19    1.4745 (0.0042)  110.44 (0.32)
 O6_$21    1.4745 (0.0043)  110.44 (0.32) 108.49 (0.33)
 O6_$20    1.4745 (0.0042)  110.44 (0.31) 108.49 (0.33) 108.49 (0.33)
               S -           O9            O6_$19        O6_$21
 
 O1 -        Distance       Angles
 Ca_$1     2.4490 (0.0030)
 O9_$24    2.8272 (0.0034)  129.45 (0.16)
 O2        2.9243 (0.0033)  104.65 (0.10) 120.86 (0.13)
 O8        2.9301 (0.0051)   54.00 (0.13) 129.16 (0.26)  63.19 (0.12)
 O7        2.9478 (0.0046)   53.91 (0.12) 168.55 (0.26)  62.96 (0.11)  62.24 (0.06)
 O3_$17    2.9819 (0.0059)   51.61 (0.14) 105.99 (0.13) 127.81 (0.21) 104.64 (0.11)  66.83 (0.14)
 O4_$17    3.1247 (0.0056)   49.31 (0.14)  83.83 (0.14) 127.64 (0.20)  65.75 (0.14) 102.28 (0.11)  75.82 (0.09)
 H12       0.9601 (0.0054)  115.21 (0.33) 111.32 (0.44)  10.59 (0.30)  72.33 (0.52)  71.33 (0.53) 133.06 (0.78) 134.62 (0.74)
 H19       0.9551 (0.0057)  134.42 (0.42)   7.61 (0.48) 118.73 (0.40) 135.96 (0.64) 161.59 (0.64) 104.56 (0.47)  90.64 (0.47)
               O1 -          Ca_$1         O9_$24        O2            O8            O7            O3_$17        O4_$17
 
 O2 -        Distance       Angles
 Ca_$3     2.5207 (0.0031)
 O5_$3     2.7446 (0.0058)  122.30 (0.23)
 O6_$3     2.8086 (0.0057)  120.00 (0.24) 106.28 (0.11)
 O1        2.9243 (0.0033)   96.95 (0.10) 104.84 (0.18) 102.77 (0.18)
 O4        3.0289 (0.0051)   50.34 (0.13)  73.04 (0.15) 134.46 (0.14) 121.76 (0.18)
 O7        3.0665 (0.0044)   50.90 (0.12) 156.48 (0.18)  94.56 (0.18)  58.89 (0.11) 100.16 (0.11)
 O8        3.0673 (0.0044)   51.26 (0.12)  98.18 (0.18) 152.75 (0.18)  58.50 (0.12)  64.21 (0.12)  59.38 (0.06)
 O3        3.1955 (0.0053)   48.16 (0.14) 131.37 (0.14)  74.06 (0.15) 122.84 (0.18)  74.13 (0.09)  64.45 (0.12)  98.69 (0.11)
 C         3.4067 (0.0050)  115.21 (0.17)  20.84 (0.08)  97.48 (0.12) 125.61 (0.18)  65.40 (0.11) 165.38 (0.14) 109.52 (0.17)
 H12       1.9884 (0.0053)  102.03 (0.17) 102.09 (0.36)  99.69 (0.36)   5.09 (0.14) 125.40 (0.35)  62.88 (0.27)  62.87 (0.26)
 H25       0.9886 (0.0075)  120.57 (0.57) 103.57 (0.46)   3.77 (0.40) 106.16 (0.46) 131.43 (0.45)  97.70 (0.50) 156.32 (0.49)
 H26       0.9661 (0.0096)  118.80 (0.56)   3.62 (0.52) 108.49 (0.51) 106.81 (0.63)  69.43 (0.54) 155.63 (0.57)  96.58 (0.56)
               O2 -          Ca_$3         O5_$3         O6_$3         O1            O4            O7            O8
 
 O3 -        Distance       Angles
 Ca_$3     2.4122 (0.0055)
 O5_$2     2.7442 (0.0049)  135.33 (0.18)
 O6        2.7927 (0.0054)  124.45 (0.19)  89.15 (0.15)
 O8_$23    2.9717 (0.0053)   88.31 (0.15) 100.51 (0.17) 119.12 (0.17)
 O1_$12    2.9819 (0.0059)   52.72 (0.12)  82.67 (0.15) 138.59 (0.19) 102.29 (0.15)
 O2        3.1955 (0.0053)   51.12 (0.11) 159.09 (0.19)  75.88 (0.13)  99.53 (0.13)  98.83 (0.16)
 O7_$12    3.2655 (0.0048)   49.17 (0.11) 106.87 (0.15) 160.94 (0.16)  48.90 (0.08)  56.09 (0.10)  90.83 (0.11)
 O7        3.3408 (0.0046)   47.10 (0.11) 144.93 (0.18) 117.68 (0.15)  47.84 (0.08)  89.60 (0.12)  55.91 (0.09)  43.53 (0.11)
 H35       0.9531 (0.0075)  123.19 (0.54)  92.70 (0.47)   5.09 (0.45) 114.80 (0.54) 142.83 (0.57)  73.42 (0.48) 155.96 (0.48)
 H36       0.9816 (0.0087)  121.07 (0.52)  14.27 (0.47) 100.90 (0.51) 101.40 (0.55)  68.48 (0.50) 157.41 (0.58)  96.56 (0.50)
               O3 -          Ca_$3         O5_$2         O6            O8_$23        O1_$12        O2            O7_$12
 
 O4 -        Distance       Angles
 Ca_$3     2.4048 (0.0053)
 O5        2.6909 (0.0048)  125.91 (0.18)
 O6_$9     2.7721 (0.0051)  126.51 (0.16)  90.68 (0.15)
 O7_$14    2.9205 (0.0049)   89.88 (0.15) 125.44 (0.17)  98.69 (0.15)
 O2        3.0289 (0.0051)   53.80 (0.11)  76.50 (0.12) 156.86 (0.19) 104.44 (0.13)
 O1_$12    3.1247 (0.0056)   50.55 (0.11) 134.96 (0.18)  75.97 (0.13)  99.26 (0.13)  99.39 (0.15)
 O8        3.2401 (0.0048)   49.14 (0.12) 122.53 (0.14) 142.57 (0.16)  49.49 (0.08)  58.47 (0.09)  89.07 (0.11)
 O8_$12    3.2906 (0.0048)   48.62 (0.12) 166.48 (0.16) 102.06 (0.14)  48.67 (0.08)  92.86 (0.11)  54.28 (0.09)  43.96 (0.11)
 O5_$3     3.4433 (0.0051)  102.70 (0.14)  40.39 (0.13) 127.45 (0.16)  98.60 (0.13)  49.68 (0.11) 147.49 (0.17)  82.23 (0.11)
 C         3.4913 (0.0033)  115.78 (0.15)  18.98 (0.08) 108.35 (0.13) 114.02 (0.13)  62.53 (0.11) 144.80 (0.17) 103.57 (0.10)
 H45       1.0100 (0.0070)  123.60 (0.48)   6.69 (0.47)  96.47 (0.46) 120.89 (0.53)  72.22 (0.44) 139.85 (0.55) 115.98 (0.48)
 H46       0.9899 (0.0068)  116.73 (0.50)  96.64 (0.47)   9.93 (0.47) 101.44 (0.55) 152.17 (0.59)  66.18 (0.47) 139.62 (0.50)
               O4 -          Ca_$3         O5            O6_$9         O7_$14        O2            O1_$12        O8
 
 O5 -        Distance       Angles
 C         1.2893 (0.0032)
 O5_$15    2.2322 (0.0056)   30.04 (0.02)
 O5_$3     2.2322 (0.0055)   30.04 (0.02)  60.00 (0.00)
 O4        2.6909 (0.0048)  118.27 (0.22) 147.76 (0.22)  88.25 (0.23)
 O3_$9     2.7442 (0.0049)  142.29 (0.32) 119.50 (0.22) 154.27 (0.13)  91.34 (0.14)
 O2_$15    2.7446 (0.0057)  109.91 (0.30)  90.44 (0.16) 122.80 (0.10) 103.81 (0.16)  82.23 (0.16)
 O4_$15    3.4433 (0.0051)   81.39 (0.17)  51.36 (0.17) 111.14 (0.17) 157.94 (0.16)  75.79 (0.11)  57.28 (0.11)
 H45       1.6918 (0.0074)  114.33 (0.35) 143.93 (0.34)  84.30 (0.35)   3.99 (0.27)  94.66 (0.27) 106.41 (0.34) 161.64 (0.34)
               O5 -          C             O5_$15        O5_$3         O4            O3_$9         O2_$15        O4_$15
 
 O6 -        Distance       Angles
 S_$10     1.4745 (0.0042)
 O9_$10    2.3898 (0.0053)   34.24 (0.30)
 O6_$15    2.3931 (0.0059)   35.76 (0.16)  59.95 (0.09)
 O6_$3     2.3931 (0.0059)   35.76 (0.16)  59.95 (0.09)  60.00 (0.00)
 O4_$2     2.7721 (0.0051)  131.76 (0.32) 100.71 (0.16) 123.51 (0.23) 157.07 (0.14)
 O3        2.7927 (0.0054)  119.60 (0.23) 113.26 (0.18) 147.41 (0.23)  88.47 (0.24)  88.64 (0.13)
 O2_$15    2.8086 (0.0057)  123.94 (0.30) 146.55 (0.17)  90.18 (0.15) 120.16 (0.10)  82.74 (0.15) 100.02 (0.15)
 H35       1.8452 (0.0074)  116.97 (0.33) 111.13 (0.30) 145.20 (0.32)  86.00 (0.33)  90.57 (0.26)   2.63 (0.23) 102.04 (0.28)
               O6 -          S_$10         O9_$10        O6_$15        O6_$3         O4_$2         O3            O2_$15
 
 O7 -        Distance       Angles
 Si        1.7686 (0.0057)
 O7_$12    2.4505 (0.0051)   46.15 (0.17)
 O7_$17    2.4505 (0.0051)   46.15 (0.17)  60.00
 Ca_$3     2.4510 (0.0046)  106.38 (0.20)  60.97 (0.13) 107.03 (0.11)
 Ca_$1     2.4864 (0.0047)  104.96 (0.20) 105.92 (0.11)  59.53 (0.13) 102.51 (0.22)
 O8_$23    2.5814 (0.0036)   43.95 (0.19)  62.03 (0.13)  90.09 (0.12)  97.07 (0.17) 147.50 (0.18)
 O8_$18    2.5952 (0.0033)   43.62 (0.19)  89.77 (0.12)  61.46 (0.13) 148.68 (0.18)  95.82 (0.17)  56.36 (0.13)
 O4_$18    2.9205 (0.0049)  104.96 (0.26) 134.32 (0.12) 131.49 (0.13) 119.81 (0.14) 116.96 (0.14)  73.17 (0.11)  71.67 (0.11)
 O1        2.9478 (0.0046)  150.66 (0.16) 148.34 (0.12) 111.18 (0.15)  97.93 (0.15)  52.74 (0.10) 148.86 (0.17) 113.37 (0.16)
 O8        3.0380 (0.0024)  126.81 (0.28)  90.08 (0.10)  89.81 (0.10)  52.09 (0.14)  52.18 (0.14) 147.35 (0.20) 146.41 (0.20)
 O2        3.0665 (0.0044)  151.14 (0.16) 112.57 (0.15) 149.91 (0.10)  52.95 (0.10)  99.76 (0.14) 112.74 (0.15) 147.67 (0.16)
 O3_$17    3.2655 (0.0048)   94.10 (0.14) 129.49 (0.15)  69.87 (0.15) 147.84 (0.17)  47.23 (0.12) 114.72 (0.14)  59.64 (0.12)
 H74       0.9748 (0.0071)  113.47 (0.54) 143.83 (0.49) 133.64 (0.50) 119.29 (0.48) 108.81 (0.49)  82.98 (0.45)  77.09 (0.45)
               O7 -          Si            O7_$12        O7_$17        Ca_$3         Ca_$1         O8_$23        O8_$18
 
 O8 -        Distance       Angles
 Si_$8     1.7938 (0.0058)
 O8_$12    2.4445 (0.0050)   47.05 (0.17)
 O8_$17    2.4445 (0.0050)   47.05 (0.17)  60.00
 Ca_$3     2.4670 (0.0050)  106.80 (0.20)  60.64 (0.14) 106.72 (0.12)
 Ca_$1     2.4796 (0.0049)  106.29 (0.20) 106.32 (0.12)  60.13 (0.14) 102.25 (0.23)
 O7_$16    2.5814 (0.0036)   43.18 (0.18)  90.23 (0.12)  62.11 (0.13) 148.68 (0.18)  96.60 (0.18)
 O7_$14    2.5952 (0.0033)   42.86 (0.18)  61.54 (0.13)  89.90 (0.12)  96.55 (0.18) 148.07 (0.19)  56.51 (0.13)
 O1        2.9301 (0.0051)  151.20 (0.18) 148.82 (0.12) 112.02 (0.17)  98.02 (0.16)  53.04 (0.10) 113.29 (0.17) 148.65 (0.17)
 O3_$16    2.9717 (0.0053)  103.94 (0.25) 131.20 (0.15) 134.91 (0.14) 115.75 (0.15) 120.84 (0.15)  73.59 (0.11)  71.47 (0.11)
 O7        3.0380 (0.0024)  128.18 (0.27)  89.92 (0.10)  90.19 (0.10)  51.61 (0.13)  52.38 (0.14) 147.42 (0.20) 146.47 (0.20)
 O2        3.0673 (0.0044)  150.23 (0.17) 111.97 (0.17) 150.19 (0.11)  52.85 (0.10)  99.90 (0.15) 146.97 (0.16) 112.03 (0.16)
 O4        3.2401 (0.0048)   93.00 (0.14)  69.12 (0.16) 128.68 (0.16)  47.50 (0.12) 148.58 (0.18) 114.19 (0.13)  58.83 (0.12)
 H83       0.9574 (0.0061)  112.50 (0.49) 140.44 (0.48) 137.53 (0.47) 115.50 (0.45) 112.60 (0.47)  78.79 (0.41)  81.18 (0.42)
               O8 -          Si_$8         O8_$12        O8_$17        Ca_$3         Ca_$1         O7_$16        O7_$14
 
 O9 -        Distance       Angles
 S         1.4350 (0.0095)
 O6_$21    2.3898 (0.0053)   35.32 (0.11)
 O6_$19    2.3898 (0.0053)   35.32 (0.11)  60.09 (0.18)
 O6_$20    2.3898 (0.0053)   35.32 (0.11)  60.09 (0.18)  60.09 (0.18)
 O1_$13    2.8272 (0.0034)  109.89 (0.16)  92.70 (0.15)  88.07 (0.16) 145.01 (0.22)
 O1_$14    2.8272 (0.0034)  109.89 (0.16) 145.01 (0.22)  92.70 (0.15)  88.07 (0.16) 109.05 (0.16)
 O1_$11    2.8272 (0.0034)  109.89 (0.16)  88.07 (0.16) 145.01 (0.22)  92.70 (0.15) 109.05 (0.16) 109.05 (0.16)
               O9 -          S             O6_$21        O6_$19        O6_$20        O1_$13        O1_$14

--------------------------------------------------------------------------------------------------------------------

T = 22.5 K

Bond lengths and angles
 
 Ca -        Distance       Angles
 O4_$15    2.3997 (0.0027)
 O3_$15    2.4302 (0.0028)  102.92 (0.06)
 O8_$15    2.4426 (0.0025)   83.97 (0.10) 153.45 (0.08)
 O1_$7     2.4508 (0.0015)   80.45 (0.08)  75.16 (0.08) 131.38 (0.11)
 O7_$15    2.4546 (0.0024)  148.80 (0.08)  85.93 (0.10)  76.12 (0.05) 130.66 (0.11)
 O8_$7     2.4643 (0.0025)   85.20 (0.09) 145.38 (0.08)  59.83 (0.08)  73.12 (0.07) 104.53 (0.07)
 O7_$7     2.4773 (0.0025)  150.26 (0.08)  82.31 (0.09) 104.51 (0.06)  72.56 (0.07)  59.83 (0.08)  75.32 (0.05)
 O2_$15    2.5161 (0.0016)   76.23 (0.08)  80.83 (0.08)  75.94 (0.07) 141.61 (0.07)  75.78 (0.06) 133.53 (0.11) 133.32 (0.11)
 Si_$9     3.4090 (0.0044)   79.11 (0.10) 175.50 (0.07)  30.17 (0.04) 101.38 (0.08)  94.36 (0.07)  30.31 (0.04)  93.94 (0.07)
 Si_$7     3.4146 (0.0044)  178.02 (0.10)  78.93 (0.09)  94.05 (0.07) 100.78 (0.08)  30.12 (0.04)  93.66 (0.07)  30.27 (0.04)
               Ca -          O4_$15        O3_$15        O8_$15        O1_$7         O7_$15        O8_$7         O7_$7
 
 Si -        Distance       Angles
 O7        1.7846 (0.0032)
 O7_$12    1.7846 (0.0032)   87.12 (0.19)
 O7_$17    1.7846 (0.0032)   87.12 (0.19)  87.12 (0.19)
 O8_$22    1.7859 (0.0032)  179.57 (0.26)  93.18 (0.07)  93.21 (0.07)
 O8_$18    1.7859 (0.0032)   93.21 (0.07) 179.57 (0.26)  93.18 (0.07)  86.49 (0.19)
 O8_$23    1.7859 (0.0032)   93.18 (0.07)  93.21 (0.07) 179.57 (0.26)  86.49 (0.19)  86.49 (0.19)
 Ca_$4     3.4090 (0.0044)  136.35 (0.08) 135.59 (0.09)  86.79 (0.09)  43.42 (0.10)  44.14 (0.10)  92.79 (0.19)
 Ca_$2     3.4090 (0.0044)  135.59 (0.09)  86.79 (0.09) 136.35 (0.08)  44.14 (0.10)  92.79 (0.19)  43.42 (0.10)  68.44 (0.10)
 Ca_$6     3.4090 (0.0044)   86.79 (0.09) 136.35 (0.08) 135.59 (0.09)  92.79 (0.19)  43.42 (0.10)  44.14 (0.10)  68.44 (0.10)
 Ca_$3     3.4146 (0.0043)   43.64 (0.09)  44.40 (0.10)  93.13 (0.19) 136.59 (0.09) 135.87 (0.08)  87.30 (0.09) 179.92 (0.12)
 Ca_$1     3.4146 (0.0043)   44.40 (0.10)  93.13 (0.19)  43.64 (0.09) 135.87 (0.08)  87.30 (0.09) 136.59 (0.09) 111.62 (0.03)
 Ca_$5     3.4146 (0.0043)   93.13 (0.19)  43.64 (0.09)  44.40 (0.10)  87.30 (0.09) 136.59 (0.09) 135.87 (0.08) 111.62 (0.03)
               Si -          O7            O7_$12        O7_$17        O8_$22        O8_$18        O8_$23        Ca_$4
 
 C -         Distance       Angles
 O5        1.2929 (0.0014)
 O5_$15    1.2929 (0.0014)  119.98 (0.01)
 O5_$3     1.2929 (0.0014)  119.98 (0.01) 119.98 (0.01)
 O2_$15    3.3910 (0.0022)   49.01 (0.10)  87.07 (0.10) 132.85 (0.14)
 O2        3.3910 (0.0022)   87.07 (0.10) 132.85 (0.14)  49.01 (0.10)  83.98 (0.07)
 O2_$3     3.3910 (0.0022)  132.85 (0.14)  49.01 (0.10)  87.07 (0.10)  83.98 (0.07)  83.98 (0.07)
 O4_$15    3.4674 (0.0014)   76.68 (0.08)  43.40 (0.08) 162.47 (0.09)  52.52 (0.04) 133.48 (0.07)  76.62 (0.04)
 O4        3.4674 (0.0014)   43.40 (0.08) 162.47 (0.09)  76.68 (0.08)  76.62 (0.04)  52.52 (0.04) 133.48 (0.07) 119.37 (0.01)
 O4_$3     3.4674 (0.0014)  162.47 (0.09)  76.68 (0.08)  43.40 (0.08) 133.48 (0.07)  76.62 (0.04)  52.52 (0.04) 119.37 (0.01)
               C -           O5            O5_$15        O5_$3         O2_$15        O2            O2_$3         O4_$15
 
 S -         Distance       Angles
 O9        1.4654 (0.0049)
 O6_$19    1.4857 (0.0021)  110.09 (0.16)
 O6_$21    1.4857 (0.0021)  110.09 (0.17) 108.85 (0.17)
 O6_$20    1.4857 (0.0021)  110.09 (0.16) 108.85 (0.17) 108.85 (0.17)
               S -           O9            O6_$19        O6_$21
 
 O1 -        Distance       Angles
 Ca_$1     2.4508 (0.0015)
 O9_$24    2.8171 (0.0015)  129.75 (0.08)
 O2        2.9076 (0.0016)  104.67 (0.05) 120.18 (0.05)
 O7        2.9162 (0.0021)   54.14 (0.06) 168.63 (0.11)  63.23 (0.05)
 O8        2.9278 (0.0022)   53.65 (0.06) 129.15 (0.11)  63.06 (0.05)  62.21 (0.04)
 O3_$17    2.9769 (0.0023)   52.11 (0.07) 106.71 (0.06) 127.70 (0.09)  66.46 (0.06) 104.63 (0.05)
 O4_$17    3.1328 (0.0024)   49.06 (0.07)  84.14 (0.06) 127.37 (0.08) 102.32 (0.05)  65.72 (0.06)  76.34 (0.04)
 H12       0.9646 (0.0028)  114.40 (0.17) 111.19 (0.21)   9.73 (0.15)  71.24 (0.26)  71.16 (0.26) 133.07 (0.37) 133.30 (0.36)
 H19       0.9717 (0.0030)  135.37 (0.23)   7.68 (0.22) 117.39 (0.22) 161.75 (0.28) 135.60 (0.28) 105.91 (0.24)  91.31 (0.23)
               O1 -          Ca_$1         O9_$24        O2            O7            O8            O3_$17        O4_$17
 
 O2 -        Distance       Angles
 Ca_$3     2.5161 (0.0016)
 O5_$3     2.7238 (0.0025)  121.48 (0.10)
 O6_$3     2.7995 (0.0024)  120.15 (0.10) 106.25 (0.05)
 O1        2.9076 (0.0016)   96.94 (0.05) 105.84 (0.08) 102.86 (0.08)
 O4        3.0355 (0.0022)   50.16 (0.06)  72.38 (0.06) 133.90 (0.06) 122.20 (0.08)
 O8        3.0514 (0.0021)   50.94 (0.06)  98.32 (0.08) 153.01 (0.08)  58.80 (0.05)  64.31 (0.05)
 O7        3.0531 (0.0020)   51.20 (0.06) 156.67 (0.08)  94.76 (0.08)  58.52 (0.05) 100.33 (0.05)  59.28 (0.03)
 O3        3.2075 (0.0023)   48.42 (0.06) 131.08 (0.06)  73.68 (0.06) 122.14 (0.07)  74.42 (0.04)  98.50 (0.05)  64.20 (0.05)
 C         3.3910 (0.0022)  114.62 (0.08)  21.00 (0.04)  96.92 (0.05) 126.73 (0.08)  65.03 (0.05) 109.92 (0.08) 165.27 (0.06)
 H12       1.9637 (0.0028)  101.70 (0.09) 103.07 (0.17) 100.20 (0.18)   4.76 (0.07) 125.43 (0.17)  62.74 (0.13)  62.42 (0.13)
 H25       0.9758 (0.0036)  120.39 (0.26) 103.88 (0.22)   3.53 (0.25) 106.16 (0.27) 130.90 (0.27) 156.22 (0.25)  97.54 (0.24)
 H26       0.9841 (0.0042)  118.56 (0.25)   3.00 (0.23) 108.15 (0.24) 107.39 (0.28)  69.39 (0.24)  96.89 (0.26) 155.83 (0.27)
               O2 -          Ca_$3         O5_$3         O6_$3         O1            O4            O8            O7
 
 O3 -        Distance       Angles
 Ca_$3     2.4302 (0.0028)
 O5_$2     2.7447 (0.0023)  134.72 (0.07)
 O6        2.7775 (0.0020)  123.82 (0.08)  88.79 (0.07)
 O8_$23    2.9293 (0.0022)   89.14 (0.07) 100.83 (0.07) 120.29 (0.07)
 O1_$12    2.9769 (0.0023)   52.73 (0.05)  82.01 (0.06) 137.06 (0.08) 102.64 (0.06)
 O2        3.2075 (0.0023)   50.75 (0.05) 158.57 (0.07)  76.13 (0.05)  99.93 (0.06)  98.59 (0.07)
 O7_$12    3.2299 (0.0022)   49.47 (0.06) 106.73 (0.06) 162.32 (0.07)  49.53 (0.04)  55.87 (0.04)  90.83 (0.05)
 O7        3.3293 (0.0023)   47.34 (0.06) 145.60 (0.07) 118.43 (0.06)  48.45 (0.04)  89.78 (0.05)  55.65 (0.04)  44.01 (0.05)
 H35       0.9761 (0.0033)  121.74 (0.25)  92.91 (0.25)   4.90 (0.24) 116.80 (0.26) 140.45 (0.26)  72.89 (0.24) 157.43 (0.25)
 H36       0.9668 (0.0040)  120.73 (0.24)  14.01 (0.23)  99.93 (0.23) 102.08 (0.26)  68.06 (0.24) 156.29 (0.28)  96.75 (0.23)
               O3 -          Ca_$3         O5_$2         O6            O8_$23        O1_$12        O2            O7_$12
 
 O4 -        Distance       Angles
 Ca_$3     2.3997 (0.0027)
 O5        2.6795 (0.0020)  126.02 (0.08)
 O6_$9     2.7624 (0.0022)  126.56 (0.07)  90.45 (0.07)
 O7_$14    2.9132 (0.0021)   89.50 (0.07) 125.90 (0.07)  98.80 (0.06)
 O2        3.0355 (0.0022)   53.62 (0.05)  76.96 (0.05) 157.18 (0.08) 104.01 (0.06)
 O1_$12    3.1328 (0.0024)   50.49 (0.05) 134.22 (0.08)  76.10 (0.05)  99.56 (0.06)  99.00 (0.07)
 O8        3.2394 (0.0024)   48.58 (0.06) 123.11 (0.06) 142.50 (0.06)  49.53 (0.04)  58.09 (0.04)  88.81 (0.05)
 O8_$12    3.2927 (0.0023)   48.23 (0.06) 167.11 (0.07) 101.88 (0.06)  48.94 (0.04)  92.55 (0.05)  54.14 (0.04)  43.99 (0.05)
 O5_$3     3.4101 (0.0020)  102.42 (0.06)  40.99 (0.06) 127.77 (0.06)  98.55 (0.06)  49.58 (0.04) 146.91 (0.07)  82.23 (0.05)
 C         3.4674 (0.0014)  115.47 (0.07)  19.36 (0.03) 108.58 (0.06) 114.41 (0.06)  62.44 (0.05) 143.95 (0.07) 103.77 (0.05)
 H45       0.9914 (0.0035)  124.47 (0.25)   6.47 (0.23)  95.66 (0.24) 121.02 (0.26)  73.35 (0.23) 139.42 (0.26) 116.95 (0.24)
 H46       0.9848 (0.0038)  115.91 (0.25)  98.06 (0.24)  10.65 (0.24) 100.07 (0.26) 153.32 (0.28)  65.45 (0.25) 137.68 (0.25)
               O4 -          Ca_$3         O5            O6_$9         O7_$14        O2            O1_$12        O8
 
 O5 -        Distance       Angles
 C         1.2929 (0.0014)
 O5_$15    2.2392 (0.0024)   30.01 (0.00)
 O5_$3     2.2392 (0.0024)   30.01 (0.00)  60.00
 O4        2.6795 (0.0020)  117.24 (0.10) 146.88 (0.10)  87.30 (0.10)
 O2_$15    2.7238 (0.0025)  109.99 (0.12)  91.36 (0.06) 123.32 (0.04) 103.80 (0.06)
 O3_$9     2.7447 (0.0023)  143.66 (0.13) 120.10 (0.09) 154.71 (0.05)  91.52 (0.06)  81.48 (0.07)
 O4_$15    3.4101 (0.0020)   81.67 (0.07)  51.71 (0.07) 111.52 (0.07) 158.73 (0.07)  58.04 (0.05)  75.72 (0.05)
 H45       1.6982 (0.0036)  113.61 (0.16) 143.37 (0.16)  83.64 (0.16)   3.77 (0.13) 106.57 (0.16)  94.44 (0.14) 162.39 (0.15)
               O5 -          C             O5_$15        O5_$3         O4            O2_$15        O3_$9         O4_$15
 
 O6 -        Distance       Angles
 S_$10     1.4857 (0.0021)
 O6_$15    2.4168 (0.0025)   35.58 (0.08)
 O6_$3     2.4168 (0.0025)   35.58 (0.08)  60.00
 O9_$10    2.4187 (0.0024)   34.68 (0.16)  60.03 (0.04)  60.03 (0.04)
 O4_$2     2.7624 (0.0022)  132.01 (0.16) 123.30 (0.09) 157.21 (0.05) 100.64 (0.07)
 O3        2.7775 (0.0020)  118.93 (0.09) 147.06 (0.10)  87.97 (0.10) 112.43 (0.07)  89.10 (0.06)
 O2_$15    2.7995 (0.0024)  123.71 (0.15)  90.22 (0.06) 120.22 (0.04) 146.61 (0.07)  82.52 (0.06) 100.80 (0.06)
 H35       1.8069 (0.0034)  116.33 (0.16) 144.57 (0.16)  85.35 (0.16) 110.68 (0.15)  91.38 (0.13)   2.64 (0.13) 102.41 (0.14)
               O6 -          S_$10         O6_$15        O6_$3         O9_$10        O4_$2         O3            O2_$15
 
 O7 -        Distance       Angles
 Si        1.7846 (0.0032)
 Ca_$3     2.4546 (0.0024)  106.24 (0.10)
 O7_$17    2.4595 (0.0022)   46.44 (0.09) 106.54 (0.06)
 O7_$12    2.4595 (0.0022)   46.44 (0.09)  60.55 (0.07)  60.00
 Ca_$1     2.4773 (0.0025)  105.33 (0.11) 102.06 (0.11)  59.63 (0.07) 105.83 (0.06)
 O8_$23    2.5938 (0.0019)   43.43 (0.10)  96.86 (0.09)  89.87 (0.05)  61.71 (0.06) 147.56 (0.09)
 O8_$18    2.5944 (0.0019)   43.42 (0.10) 148.40 (0.08)  61.69 (0.07)  89.86 (0.05)  96.28 (0.09)  56.29 (0.06)
 O4_$18    2.9132 (0.0021)  104.58 (0.14) 119.70 (0.07) 131.95 (0.07) 133.90 (0.06) 117.69 (0.07)  73.18 (0.05)  71.79 (0.05)
 O1        2.9162 (0.0021)  151.04 (0.09)  98.13 (0.07) 111.75 (0.08) 148.70 (0.05)  53.30 (0.05) 148.70 (0.08) 113.46 (0.07)
 O8        3.0190 (0.0015)  127.14 (0.14)  51.76 (0.07)  89.88 (0.05)  89.89 (0.05)  52.15 (0.07) 146.86 (0.10) 146.81 (0.10)
 O2        3.0531 (0.0020)  150.61 (0.09)  53.02 (0.05) 149.93 (0.05) 112.10 (0.08)  99.94 (0.07) 112.49 (0.07) 147.59 (0.07)
 O3_$17    3.2299 (0.0022)   93.80 (0.07) 148.48 (0.08)  70.14 (0.08) 129.67 (0.08)  48.22 (0.06) 114.23 (0.07)  59.20 (0.06)
 H74       0.9798 (0.0034)  112.38 (0.27) 119.73 (0.26) 133.65 (0.26) 142.93 (0.26) 109.78 (0.26)  82.40 (0.23)  76.51 (0.23)
               O7 -          Si            Ca_$3         O7_$17        O7_$12        Ca_$1         O8_$23        O8_$18
 
 O8 -        Distance       Angles
 Si_$8     1.7859 (0.0033)
 Ca_$3     2.4426 (0.0025)  106.41 (0.11)
 O8_$17    2.4472 (0.0024)   46.75 (0.10) 106.76 (0.06)
 O8_$12    2.4472 (0.0024)   46.75 (0.10)  60.52 (0.07)  60.00
 Ca_$1     2.4643 (0.0025)  105.55 (0.11) 102.78 (0.11)  59.65 (0.07) 106.08 (0.06)
 O7_$16    2.5938 (0.0019)   43.39 (0.10) 148.50 (0.09)  61.87 (0.07)  90.14 (0.05)  95.94 (0.09)
 O7_$14    2.5944 (0.0019)   43.38 (0.10)  96.46 (0.09)  90.13 (0.05)  61.84 (0.07) 147.68 (0.09)  56.60 (0.06)
 O1        2.9278 (0.0022)  151.19 (0.09)  98.10 (0.07) 111.82 (0.09) 148.55 (0.05)  53.23 (0.05) 113.40 (0.08) 148.63 (0.08)
 O3_$16    2.9293 (0.0022)  104.45 (0.14) 115.68 (0.07) 134.93 (0.07) 131.33 (0.07) 120.85 (0.07)  73.86 (0.05)  71.28 (0.05)
 O7        3.0190 (0.0015)  127.84 (0.15)  52.12 (0.07)  90.12 (0.05)  90.11 (0.05)  52.54 (0.07) 146.99 (0.10) 146.95 (0.10)
 O2        3.0514 (0.0021)  150.49 (0.09)  53.12 (0.05) 150.23 (0.05) 112.21 (0.09) 100.28 (0.07) 147.09 (0.08) 112.03 (0.07)
 O4        3.2394 (0.0024)   93.00 (0.07)  47.45 (0.06) 128.70 (0.08)  69.16 (0.08) 149.14 (0.08) 114.22 (0.07)  58.68 (0.05)
 H83       0.9662 (0.0033)  112.99 (0.27) 115.68 (0.25) 137.32 (0.26) 140.75 (0.26) 112.44 (0.26)  78.92 (0.23)  81.11 (0.23)
               O8 -          Si_$8         Ca_$3         O8_$17        O8_$12        Ca_$1         O7_$16        O7_$14
 
 O9 -        Distance       Angles
 S         1.4654 (0.0049)
 O6_$21    2.4187 (0.0024)   35.23 (0.05)
 O6_$19    2.4187 (0.0024)   35.23 (0.05)  59.95 (0.08)
 O6_$20    2.4187 (0.0024)   35.23 (0.05)  59.95 (0.08)  59.95 (0.08)
 O1_$13    2.8171 (0.0015)  109.66 (0.07)  92.58 (0.06)  87.90 (0.06) 144.69 (0.10)
 O1_$14    2.8171 (0.0016)  109.66 (0.07) 144.69 (0.10)  92.58 (0.06)  87.90 (0.06) 109.28 (0.07)
 O1_$11    2.8170 (0.0016)  109.66 (0.07)  87.90 (0.06) 144.69 (0.10)  92.58 (0.06) 109.28 (0.07) 109.28 (0.07)
               O9 -          S             O6_$21        O6_$19        O6_$20        O1_$13        O1_$14



