Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520616020680/dk5051sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520616020680/dk5051Isup2.hkl | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520616020680/dk5051sup3.cif | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520616020680/dk5051sup4.cif |
B-IncStrDB reference: 13132EqHfCe
CCDC reference: 1525102
Data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32); cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32); data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32).
C2CaK0.36Na1.64O6 | F(000) = 420 |
Mr = 211.9 | Dx = 2.482 Mg m−3 |
Orthorhombic, Cmcm(α00)00s† | Mo Kα radiation, λ = 0.71073 Å |
q = 0.383000a* | Cell parameters from 1350 reflections |
a = 5.0620 (4) Å | θ = 3.2–29° |
b = 8.7900 (7) Å | µ = 1.47 mm−1 |
c = 12.7440 (13) Å | T = 293 K |
V = 567.04 (9) Å3 | Prismatic, light-grey |
Z = 4 | 0.14 × 0.10 × 0.05 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3+1/2, −x4+1/2; (3) −x1, x2, −x3+1/2, −x4; (4) x1, −x2, −x3, x4+1/2; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3+1/2, x4+1/2; (7) x1, −x2, x3+1/2, x4; (8) −x1, x2, x3, −x4+1/2; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3+1/2, −x4+1/2; (11) −x1+1/2, x2+1/2, −x3+1/2, −x4; (12) x1+1/2, −x2+1/2, −x3, x4+1/2; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (15) x1+1/2, −x2+1/2, x3+1/2, x4; (16) −x1+1/2, x2+1/2, x3, −x4+1/2. |
Xcalibur, Ruby, Gemini ultra diffractometer | 37213 measured reflections |
Radiation source: X-ray tube | 37213 independent reflections |
Graphite monochromator | 4400 reflections with I > 3σ(I) |
Detector resolution: 10.3457 pixels mm-1 | θmax = 32.0°, θmin = 3.2° |
ω scans | h = −7→7 |
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −12→12 |
Tmin = 0.823, Tmax = 1 | l = −18→18 |
Refinement on F | 5 restraints |
R[F2 > 2σ(F2)] = 0.070 | 13 constraints |
wR(F2) = 0.152 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 1.02 | (Δ/σ)max = 0.043 |
37213 reflections | Δρmax = 4.23 e Å−3 |
79 parameters | Δρmin = −4.76 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca | 0 | 0.48023 (6) | 0.22334 (5) | 0.03083 (19) | 0.5 |
Na | 0 | 0.82098 (10) | 0.09973 (6) | 0.0481 (3) | 0.82 |
K | 0 | 0.82098 (10) | 0.09973 (6) | 0.0481 (3) | 0.18 |
C1 | 0 | 0.1467 (4) | 0.2274 (2) | 0.0260 (5)* | 0.5 |
C2 | 0 | 0.5 | 0 | 0.0260 (5)* | |
O1 | 0 | 0.00194 (19) | 0.25 | 0.0419 (8) | |
O2 | 0.2196 (2) | 0.22057 (15) | 0.25 | 0.0431 (6) | |
O3 | 0 | 0.5440 (4) | −0.10157 (15) | 0.0927 (14) | 0.5 |
O41 | 0.1683 (8) | 0.5574 (4) | 0.0498 (3) | 0.0587 (18) | 0.25 |
O42 | 0.1150 (6) | 0.3993 (4) | 0.0282 (3) | 0.064 (2) | 0.25 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca | 0.0190 (3) | 0.0201 (3) | 0.0533 (4) | 0 | 0 | 0.0048 (3) |
Na | 0.0470 (5) | 0.0474 (5) | 0.0500 (5) | 0 | 0 | −0.0001 (4) |
K | 0.0470 (5) | 0.0474 (5) | 0.0500 (5) | 0 | 0 | −0.0001 (4) |
O1 | 0.0213 (11) | 0.0136 (11) | 0.091 (2) | 0 | 0 | 0 |
O2 | 0.0179 (8) | 0.0270 (8) | 0.0843 (13) | −0.0051 (6) | 0 | 0 |
O3 | 0.070 (2) | 0.124 (3) | 0.085 (2) | 0 | 0 | 0.039 (2) |
O41 | 0.072 (3) | 0.074 (3) | 0.030 (3) | 0.015 (2) | −0.017 (2) | −0.029 (3) |
O42 | 0.034 (5) | 0.044 (4) | 0.115 (4) | −0.011 (3) | 0.010 (3) | 0.004 (3) |
Average | Minimum | Maximum | |
Ca—Cai | 0.6793 (8) | 0.6793 (8) | 0.6793 (8) |
Ca—Na | 3.3887 (11) | 3.3828 (14) | 3.3947 (14) |
Ca—Naii | 3.417 (3) | 3.245 (3) | 3.500 (3) |
Ca—Naiii | 3.415 (3) | 3.245 (3) | 3.500 (3) |
Ca—Nai | 3.7513 (11) | 3.7449 (14) | 3.7584 (14) |
Ca—Naiv | 3.559 (2) | 3.488 (3) | 3.706 (3) |
Ca—Nav | 3.560 (2) | 3.488 (3) | 3.706 (3) |
Ca—Navi | 4.9243 (11) | 4.9031 (14) | 4.9362 (14) |
Ca—K | 3.3924 (10) | 3.3887 (11) | 3.3947 (11) |
Ca—Kii | 3.453 (3) | 3.343 (3) | 3.500 (3) |
Ca—Kiii | 3.456 (3) | 3.343 (3) | 3.500 (3) |
Ca—Ki | 3.7513 (11) | 3.7449 (14) | 3.7584 (14) |
Ca—Kiv | 3.551 (2) | 3.488 (3) | 3.706 (3) |
Ca—Kv | 3.554 (2) | 3.488 (3) | 3.706 (3) |
Ca—Kvi | 4.9243 (11) | 4.9031 (14) | 4.9362 (14) |
Ca—C1 | 2.934 (10) | 2.930 (17) | 2.937 (17) |
Ca—C1vii | 2.935 (6) | 2.928 (9) | 2.943 (9) |
Ca—C1viii | 2.935 (6) | 2.928 (9) | 2.943 (9) |
Ca—C1i | 3.046 (17) | 3.046 (17) | 3.046 (17) |
Ca—C1ix | 2.992 (7) | 2.962 (9) | 3.019 (9) |
Ca—C1x | 2.994 (7) | 2.962 (9) | 3.019 (9) |
Ca—C2 | 2.9291 (16) | 2.852 (3) | 2.978 (3) |
Ca—C2xi | 3.4525 (16) | 3.403 (3) | 3.530 (3) |
Ca—O1 | 4.2085 (17) | 4.2046 (17) | 4.2176 (17) |
Ca—O1xii | 4.5904 (17) | 4.5867 (17) | 4.5987 (17) |
Ca—O1vii | 2.561 (3) | 2.539 (4) | 2.605 (4) |
Ca—O1viii | 2.559 (3) | 2.539 (4) | 2.605 (4) |
Ca—O2xiii | 4.596 (5) | 4.563 (5) | 4.619 (5) |
Ca—O2 | 2.5425 (15) | 2.5372 (15) | 2.5610 (15) |
Ca—O2vii | 2.5725 (18) | 2.5466 (18) | 2.6380 (18) |
Ca—O2viii | 4.226 (5) | 4.211 (5) | 4.267 (5) |
Ca—O2i | 2.5426 (15) | 2.5372 (15) | 2.5610 (15) |
Ca—O2xiv | 4.595 (5) | 4.563 (5) | 4.619 (5) |
Ca—O2ix | 4.227 (5) | 4.211 (5) | 4.267 (5) |
Ca—O2x | 2.5707 (18) | 2.5466 (18) | 2.6380 (18) |
Ca—O3 | 4.179 (3) | 4.132 (4) | 4.232 (4) |
Ca—O3xi | 2.244 (3) | 2.208 (4) | 2.282 (4) |
Ca—O3i | 4.806 (4) | 4.806 (4) | 4.806 (4) |
Ca—O3vi | 1.606 (4) | 1.606 (4) | 1.606 (4) |
Ca—O41 | 2.472 (12) | 2.310 (13) | 2.795 (13) |
Ca—O41ii | 4.958 (11) | 4.827 (12) | 5.072 (12) |
Ca—O41xi | 4.275 (12) | 3.856 (13) | 4.489 (13) |
Ca—O41i | 3.101 (13) | 3.101 (13) | 3.101 (13) |
Ca—O41xiv | 5.158 (13) | 4.959 (14) | 5.390 (14) |
Ca—O41v | 4.902 (13) | 4.815 (14) | 5.192 (14) |
Ca—O41vi | 3.625 (13) | 3.625 (13) | 3.625 (13) |
Ca—O41xv | 3.625 (13) | 3.625 (13) | 3.625 (13) |
Ca—O41xvi | 5.158 (13) | 4.959 (14) | 5.390 (14) |
Ca—O41xvii | 3.101 (13) | 3.101 (13) | 3.101 (13) |
Ca—O41xviii | 4.915 (13) | 4.815 (14) | 5.192 (14) |
Ca—O41xix | 4.275 (12) | 3.856 (13) | 4.489 (13) |
Ca—O41xx | 2.472 (12) | 2.310 (13) | 2.795 (13) |
Ca—O41xxi | 4.939 (11) | 4.827 (12) | 5.072 (12) |
Ca—O42 | 2.698 (8) | 2.676 (9) | 2.735 (9) |
Ca—O42vii | 4.877 (7) | 4.737 (8) | 5.103 (8) |
Ca—O42xi | 4.100 (8) | 4.080 (9) | 4.148 (9) |
Ca—O42i | 3.371 (6) | 3.371 (6) | 3.371 (6) |
Ca—O42xiv | 5.247 (9) | 4.954 (9) | 5.559 (9) |
Ca—O42xxii | 5.418 (7) | 4.981 (8) | 5.959 (8) |
Ca—O42xv | 3.473 (6) | 3.473 (6) | 3.473 (6) |
Ca—O42xxiii | 5.444 (7) | 4.981 (8) | 5.959 (8) |
Ca—O42xvi | 5.268 (9) | 4.954 (9) | 5.559 (9) |
Ca—O42xix | 4.100 (8) | 4.080 (9) | 4.148 (9) |
Ca—O42xx | 2.698 (8) | 2.676 (9) | 2.735 (9) |
Ca—O42xxiv | 4.877 (7) | 4.737 (8) | 5.103 (8) |
Na—Naxiii | 5.058 (7) | 4.573 (8) | 5.551 (8) |
Na—Naxxv | 5.067 (7) | 4.573 (8) | 5.551 (8) |
Na—Naii | 5.074 (2) | 4.929 (2) | 5.227 (2) |
Na—Navii | 5.074 (2) | 4.929 (2) | 5.227 (2) |
Na—Naiii | 5.076 (2) | 4.929 (2) | 5.227 (2) |
Na—Naviii | 5.076 (2) | 4.929 (2) | 5.227 (2) |
Na—Nai | 3.8474 (14) | 3.8294 (18) | 3.8650 (18) |
Na—Naxxvi | 4.0618 (14) | 4.0447 (18) | 4.0785 (18) |
Na—Naxxvii | 3.802 (3) | 3.490 (3) | 4.131 (3) |
Na—Naxxviii | 3.807 (3) | 3.490 (3) | 4.131 (3) |
Na—Kxiii | 5.008 (7) | 4.573 (8) | 5.551 (8) |
Na—K | 0 | 0 | 0 |
Na—Kxxv | 5.020 (7) | 4.573 (8) | 5.551 (8) |
Na—Kii | 5.034 (2) | 4.929 (2) | 5.218 (2) |
Na—Kvii | 5.041 (2) | 4.929 (2) | 5.226 (2) |
Na—Kiii | 5.035 (2) | 4.929 (2) | 5.218 (2) |
Na—Kviii | 5.041 (2) | 4.929 (2) | 5.226 (2) |
Na—Ki | 3.8512 (13) | 3.8294 (18) | 3.8650 (18) |
Na—Kxxvi | 4.0654 (14) | 4.0447 (18) | 4.0785 (18) |
Na—Kxxvii | 3.859 (3) | 3.490 (3) | 4.131 (3) |
Na—Kxxviii | 3.862 (3) | 3.490 (3) | 4.131 (3) |
Na—C1xii | 3.317 (9) | 3.209 (16) | 3.429 (16) |
Na—C1vii | 3.497 (7) | 3.247 (9) | 3.657 (9) |
Na—C1viii | 3.500 (6) | 3.247 (9) | 3.657 (9) |
Na—C1xxix | 4.746 (5) | 4.533 (8) | 4.952 (8) |
Na—C1xxx | 3.604 (8) | 3.468 (14) | 3.742 (14) |
Na—C1ix | 3.579 (6) | 3.402 (9) | 3.862 (9) |
Na—C1x | 3.582 (6) | 3.402 (9) | 3.862 (9) |
Na—C1vi | 4.194 (5) | 3.997 (8) | 4.400 (8) |
Na—C2 | 3.102 (2) | 3.091 (3) | 3.108 (3) |
Na—C2vii | 3.239 (3) | 2.985 (4) | 3.500 (4) |
Na—C2viii | 3.244 (3) | 2.985 (4) | 3.500 (4) |
Na—O1xii | 2.499 (2) | 2.331 (3) | 2.658 (3) |
Na—O1vii | 4.243 (3) | 4.179 (3) | 4.304 (3) |
Na—O1viii | 4.243 (3) | 4.179 (3) | 4.304 (3) |
Na—O1xxix | 4.7247 (19) | 4.498 (3) | 4.945 (3) |
Na—O2xii | 4.1625 (19) | 4.007 (2) | 4.317 (2) |
Na—O2vii | 2.561 (2) | 2.420 (3) | 2.716 (3) |
Na—O2viii | 4.220 (5) | 4.136 (5) | 4.302 (5) |
Na—O2xxix | 4.612 (2) | 4.272 (3) | 4.946 (3) |
Na—O2xxx | 4.1612 (19) | 4.007 (2) | 4.317 (2) |
Na—O2ix | 4.219 (5) | 4.136 (5) | 4.302 (5) |
Na—O2x | 2.559 (2) | 2.420 (3) | 2.716 (3) |
Na—O2vi | 4.613 (2) | 4.272 (3) | 4.946 (3) |
Na—O3 | 3.530 (6) | 3.475 (9) | 3.594 (9) |
Na—O3vii | 4.202 (5) | 3.876 (7) | 4.342 (7) |
Na—O3viii | 4.204 (5) | 3.876 (7) | 4.342 (7) |
Na—O3xi | 4.992 (5) | 4.974 (8) | 5.011 (8) |
Na—O3xxxi | 4.819 (4) | 4.683 (5) | 4.909 (5) |
Na—O3xxxii | 4.820 (4) | 4.683 (5) | 4.909 (5) |
Na—O3vi | 3.217 (7) | 3.125 (12) | 3.310 (12) |
Na—O3xxvii | 2.654 (5) | 2.536 (6) | 2.907 (6) |
Na—O3xxviii | 2.655 (5) | 2.536 (6) | 2.907 (6) |
Na—O41xiii | 4.852 (13) | 4.717 (14) | 5.188 (14) |
Na—O41 | 2.472 (13) | 2.094 (14) | 2.921 (14) |
Na—O41vii | 2.895 (13) | 2.755 (14) | 3.200 (14) |
Na—O41viii | 4.124 (13) | 3.952 (14) | 4.211 (14) |
Na—O41i | 5.110 (12) | 4.930 (14) | 5.587 (14) |
Na—O41x | 5.160 (12) | 4.941 (14) | 5.410 (14) |
Na—O41vi | 4.016 (13) | 3.531 (14) | 4.240 (14) |
Na—O41xxvii | 2.640 (12) | 2.458 (14) | 2.737 (14) |
Na—O41xxviii | 3.964 (13) | 3.779 (14) | 4.135 (14) |
Na—O41xv | 4.007 (13) | 3.531 (14) | 4.240 (14) |
Na—O41xxxiii | 3.964 (13) | 3.779 (14) | 4.135 (14) |
Na—O41xxxiv | 2.644 (12) | 2.458 (14) | 2.737 (14) |
Na—O41xvii | 5.103 (12) | 4.930 (14) | 5.587 (14) |
Na—O41xxxv | 5.160 (12) | 4.941 (14) | 5.410 (14) |
Na—O41xx | 2.457 (13) | 2.094 (14) | 2.921 (14) |
Na—O41xxxvi | 4.852 (13) | 4.717 (14) | 5.188 (14) |
Na—O41xxxvii | 4.124 (13) | 3.952 (14) | 4.211 (14) |
Na—O41xxiv | 2.891 (13) | 2.755 (14) | 3.200 (14) |
Na—O42 | 3.887 (7) | 3.414 (7) | 4.161 (7) |
Na—O42xii | 5.241 (7) | 4.834 (7) | 5.902 (7) |
Na—O42vii | 2.354 (7) | 2.197 (7) | 2.730 (7) |
Na—O42viii | 3.530 (8) | 2.698 (9) | 4.248 (9) |
Na—O42x | 5.129 (8) | 4.967 (9) | 5.468 (9) |
Na—O42xxxviii | 4.946 (8) | 4.748 (9) | 5.470 (9) |
Na—O42vi | 2.653 (7) | 2.312 (8) | 3.324 (8) |
Na—O42xxvii | 3.480 (7) | 2.723 (8) | 4.192 (8) |
Na—O42xxviii | 4.156 (7) | 3.959 (8) | 4.287 (8) |
Na—O42xv | 2.639 (7) | 2.293 (8) | 3.324 (8) |
Na—O42xxxix | 4.950 (8) | 4.748 (9) | 5.470 (9) |
Na—O42xxxiii | 4.159 (7) | 3.959 (8) | 4.287 (8) |
Na—O42xxxiv | 3.480 (7) | 2.723 (8) | 4.192 (8) |
Na—O42xxxv | 5.129 (8) | 4.967 (9) | 5.468 (9) |
Na—O42xx | 3.887 (7) | 3.414 (7) | 4.161 (7) |
Na—O42xl | 5.241 (7) | 4.834 (7) | 5.902 (7) |
Na—O42xxxvii | 3.512 (8) | 2.698 (9) | 4.248 (9) |
Na—O42xxiv | 2.354 (7) | 2.197 (7) | 2.730 (7) |
K—Kxiii | 4.906 (7) | 4.573 (8) | 5.551 (8) |
K—Kxxv | 4.924 (7) | 4.573 (8) | 5.551 (8) |
K—Kii | 4.992 (2) | 4.929 (2) | 5.115 (2) |
K—Kvii | 4.992 (2) | 4.929 (2) | 5.114 (2) |
K—Kiii | 4.992 (2) | 4.929 (2) | 5.115 (2) |
K—Kviii | 4.992 (2) | 4.929 (2) | 5.114 (2) |
K—Ki | 3.8587 (11) | 3.8483 (13) | 3.8650 (13) |
K—Kxxvi | 4.0725 (12) | 4.0627 (13) | 4.0785 (13) |
K—Kxxvii | 3.969 (3) | 3.490 (3) | 4.131 (3) |
K—Kxxviii | 3.971 (3) | 3.490 (3) | 4.131 (3) |
K—C1xii | 3.250 (13) | 3.209 (16) | 3.315 (16) |
K—C1vii | 3.549 (6) | 3.343 (9) | 3.657 (9) |
K—C1viii | 3.552 (6) | 3.343 (9) | 3.657 (9) |
K—C1xxix | 4.876 (7) | 4.749 (8) | 4.952 (8) |
K—C1xxx | 3.604 (8) | 3.468 (14) | 3.742 (14) |
K—C1ix | 3.559 (6) | 3.402 (9) | 3.862 (9) |
K—C1x | 3.562 (6) | 3.402 (9) | 3.862 (9) |
K—C1vi | 4.194 (5) | 3.997 (8) | 4.400 (8) |
K—C2 | 3.1010 (17) | 3.091 (3) | 3.108 (3) |
K—C2vii | 3.233 (3) | 2.985 (4) | 3.500 (4) |
K—C2viii | 3.240 (3) | 2.985 (4) | 3.500 (4) |
K—O1xii | 2.5478 (18) | 2.387 (3) | 2.658 (3) |
K—O1vii | 4.256 (3) | 4.181 (3) | 4.304 (3) |
K—O1viii | 4.257 (3) | 4.181 (3) | 4.304 (3) |
K—O1xxix | 4.6593 (17) | 4.498 (3) | 4.878 (3) |
K—O2xii | 4.2038 (19) | 4.016 (2) | 4.317 (2) |
K—O2vii | 2.591 (2) | 2.422 (3) | 2.716 (3) |
K—O2viii | 4.236 (5) | 4.136 (5) | 4.302 (5) |
K—O2xxix | 4.514 (2) | 4.272 (3) | 4.888 (3) |
K—O2xxx | 4.2021 (19) | 4.016 (2) | 4.317 (2) |
K—O2ix | 4.235 (5) | 4.136 (5) | 4.302 (5) |
K—O2x | 2.588 (2) | 2.422 (3) | 2.716 (3) |
K—O2vi | 4.516 (2) | 4.272 (3) | 4.888 (3) |
K—O3 | 3.565 (7) | 3.526 (9) | 3.594 (9) |
K—O3vii | 4.293 (5) | 4.220 (6) | 4.342 (6) |
K—O3viii | 4.295 (5) | 4.220 (6) | 4.342 (6) |
K—O3xi | 4.981 (7) | 4.974 (8) | 4.992 (8) |
K—O3xxxi | 4.863 (4) | 4.788 (5) | 4.909 (5) |
K—O3xxxii | 4.862 (4) | 4.788 (5) | 4.909 (5) |
K—O3vi | 3.217 (7) | 3.125 (12) | 3.310 (12) |
K—O3xxvii | 2.623 (5) | 2.536 (6) | 2.763 (6) |
K—O3xxviii | 2.624 (5) | 2.536 (6) | 2.763 (6) |
K—O41xiii | 4.852 (13) | 4.717 (14) | 5.188 (14) |
K—O41 | 2.266 (13) | 2.094 (14) | 2.452 (14) |
K—O41vii | 2.895 (13) | 2.755 (14) | 3.200 (14) |
K—O41viii | 4.195 (12) | 4.187 (12) | 4.211 (12) |
K—O41i | 5.110 (12) | 4.930 (14) | 5.587 (14) |
K—O41x | 5.100 (12) | 4.941 (14) | 5.363 (14) |
K—O41vi | 4.016 (13) | 3.531 (14) | 4.240 (14) |
K—O41xxvii | 2.615 (12) | 2.458 (14) | 2.726 (14) |
K—O41xxviii | 3.964 (13) | 3.779 (14) | 4.135 (14) |
K—O41xv | 4.007 (13) | 3.531 (14) | 4.240 (14) |
K—O41xxxiii | 3.964 (13) | 3.779 (14) | 4.135 (14) |
K—O41xxxiv | 2.619 (12) | 2.458 (14) | 2.726 (14) |
K—O41xvii | 5.103 (12) | 4.930 (14) | 5.587 (14) |
K—O41xxxv | 5.104 (12) | 4.941 (14) | 5.363 (14) |
K—O41xx | 2.253 (13) | 2.094 (14) | 2.452 (14) |
K—O41xxxvi | 4.852 (13) | 4.717 (14) | 5.188 (14) |
K—O41xxxvii | 4.195 (12) | 4.187 (12) | 4.211 (12) |
K—O41xxiv | 2.891 (13) | 2.755 (14) | 3.200 (14) |
K—O42 | 4.081 (6) | 4.026 (7) | 4.161 (7) |
K—O42xii | 4.961 (6) | 4.834 (7) | 5.089 (7) |
K—O42vii | 2.206 (7) | 2.197 (7) | 2.211 (7) |
K—O42viii | 3.530 (8) | 2.698 (9) | 4.248 (9) |
K—O42x | 5.129 (8) | 4.967 (9) | 5.468 (9) |
K—O42xxxviii | 4.954 (8) | 4.748 (9) | 5.470 (9) |
K—O42vi | 2.653 (7) | 2.312 (8) | 3.324 (8) |
K—O42xxvii | 3.480 (7) | 2.723 (8) | 4.192 (8) |
K—O42xxviii | 4.217 (8) | 4.101 (8) | 4.287 (8) |
K—O42xv | 2.639 (7) | 2.293 (8) | 3.324 (8) |
K—O42xxxix | 4.958 (8) | 4.748 (9) | 5.470 (9) |
K—O42xxxiii | 4.217 (8) | 4.101 (8) | 4.287 (8) |
K—O42xxxiv | 3.480 (7) | 2.723 (8) | 4.192 (8) |
K—O42xxxv | 5.129 (8) | 4.967 (9) | 5.468 (9) |
K—O42xx | 4.081 (6) | 4.026 (7) | 4.161 (7) |
K—O42xl | 4.961 (6) | 4.834 (7) | 5.089 (7) |
K—O42xxxvii | 3.512 (8) | 2.698 (9) | 4.248 (9) |
K—O42xxiv | 2.206 (7) | 2.197 (7) | 2.211 (7) |
C1—C1i | 0.962 (11) | 0.962 (11) | 0.962 (11) |
C1—C2 | 4.301 (9) | 4.120 (14) | 4.474 (14) |
C1—C2ii | 4.071 (6) | 3.834 (9) | 4.234 (9) |
C1—C2iii | 4.074 (6) | 3.834 (9) | 4.234 (9) |
C1—C2xi | 4.604 (8) | 4.417 (13) | 4.806 (13) |
C1—C2xli | 4.478 (6) | 4.308 (8) | 4.717 (8) |
C1—C2xlii | 4.475 (6) | 4.308 (8) | 4.717 (8) |
C1—O1 | 1.300 (10) | 1.275 (17) | 1.359 (17) |
C1—O1vii | 4.033 (9) | 4.015 (14) | 4.074 (14) |
C1—O1viii | 4.033 (9) | 4.015 (14) | 4.074 (14) |
C1—O2xiii | 4.036 (7) | 4.020 (7) | 4.064 (7) |
C1—O2 | 1.314 (6) | 1.278 (9) | 1.388 (9) |
C1—O2ii | 4.025 (10) | 4.009 (16) | 4.082 (16) |
C1—O2i | 1.313 (6) | 1.278 (9) | 1.388 (9) |
C1—O2xiv | 4.036 (7) | 4.020 (7) | 4.064 (7) |
C1—O2v | 4.023 (10) | 4.009 (16) | 4.082 (16) |
C1—O3ii | 4.981 (6) | 4.865 (8) | 5.069 (8) |
C1—O3iii | 4.978 (6) | 4.865 (8) | 5.069 (8) |
C1—O3xi | 3.497 (10) | 3.276 (17) | 3.705 (17) |
C1—O3xli | 3.687 (8) | 3.519 (10) | 3.898 (10) |
C1—O3xlii | 3.694 (8) | 3.519 (10) | 3.898 (10) |
C1—O3vi | 3.162 (19) | 3.162 (19) | 3.162 (19) |
C1—O3xliii | 3.468 (9) | 3.379 (11) | 3.604 (11) |
C1—O3xxii | 3.473 (9) | 3.379 (11) | 3.604 (11) |
C1—O41 | 4.357 (16) | 4.25 (2) | 4.49 (2) |
C1—O41ii | 3.068 (14) | 2.912 (14) | 3.204 (14) |
C1—O41iii | 4.206 (14) | 3.985 (15) | 4.430 (15) |
C1—O41xi | 4.952 (14) | 4.638 (17) | 5.145 (17) |
C1—O41xlii | 4.615 (14) | 4.448 (15) | 4.750 (15) |
C1—O41v | 3.355 (14) | 3.237 (15) | 3.679 (15) |
C1—O41vi | 4.103 (17) | 4.103 (17) | 4.103 (17) |
C1—O41xliii | 4.345 (15) | 3.919 (15) | 4.679 (15) |
C1—O41xv | 4.103 (17) | 4.103 (17) | 4.103 (17) |
C1—O41xliv | 4.366 (15) | 3.919 (15) | 4.679 (15) |
C1—O41xviii | 3.371 (14) | 3.237 (15) | 3.679 (15) |
C1—O41xix | 4.953 (14) | 4.638 (17) | 5.145 (17) |
C1—O41xlv | 4.593 (14) | 4.448 (15) | 4.750 (15) |
C1—O41xx | 4.362 (16) | 4.25 (2) | 4.49 (2) |
C1—O41xlvi | 4.206 (14) | 3.985 (15) | 4.430 (15) |
C1—O41xxi | 3.045 (14) | 2.912 (14) | 3.204 (14) |
C1—O42 | 3.447 (11) | 3.033 (14) | 4.080 (14) |
C1—O42ii | 3.911 (9) | 3.119 (12) | 4.526 (12) |
C1—O42iii | 4.632 (11) | 4.610 (12) | 4.681 (12) |
C1—O42xlii | 4.277 (9) | 4.171 (11) | 4.497 (11) |
C1—O42i | 3.835 (13) | 3.835 (13) | 3.835 (13) |
C1—O42iv | 4.938 (10) | 4.595 (12) | 5.136 (12) |
C1—O42xxii | 4.373 (9) | 4.127 (10) | 4.684 (10) |
C1—O42xxiii | 4.388 (9) | 4.127 (10) | 4.684 (10) |
C1—O42xlvii | 4.928 (10) | 4.595 (12) | 5.136 (12) |
C1—O42xlv | 4.277 (9) | 4.171 (11) | 4.497 (11) |
C1—O42xx | 3.447 (11) | 3.033 (14) | 4.080 (14) |
C1—O42xlvi | 4.635 (11) | 4.610 (12) | 4.681 (12) |
C1—O42xxi | 3.911 (9) | 3.119 (12) | 4.526 (12) |
C2—O1vii | 4.072 (3) | 3.878 (3) | 4.266 (3) |
C2—O1viii | 4.069 (3) | 3.878 (3) | 4.266 (3) |
C2—O1xlviii | 4.069 (3) | 3.878 (3) | 4.266 (3) |
C2—O1xlix | 4.072 (3) | 3.878 (3) | 4.266 (3) |
C2—O2 | 4.174 (3) | 3.993 (4) | 4.359 (4) |
C2—O2vii | 3.997 (3) | 3.719 (3) | 4.276 (3) |
C2—O2xxix | 4.174 (3) | 3.993 (4) | 4.359 (4) |
C2—O2xlix | 3.997 (3) | 3.719 (3) | 4.276 (3) |
C2—O2i | 4.174 (3) | 3.993 (4) | 4.359 (4) |
C2—O2x | 3.992 (3) | 3.719 (3) | 4.276 (3) |
C2—O2vi | 4.174 (3) | 3.993 (4) | 4.359 (4) |
C2—O2xliii | 3.992 (3) | 3.719 (3) | 4.276 (3) |
C2—O3 | 1.278 (4) | 1.263 (5) | 1.301 (5) |
C2—O3ii | 4.914 (7) | 4.839 (10) | 5.082 (10) |
C2—O3iii | 4.914 (7) | 4.839 (10) | 5.082 (10) |
C2—O3vi | 1.278 (4) | 1.263 (5) | 1.301 (5) |
C2—O3xxvii | 4.914 (7) | 4.839 (10) | 5.082 (10) |
C2—O3xxviii | 4.914 (7) | 4.839 (10) | 5.082 (10) |
C2—O41xiii | 4.285 (14) | 4.167 (15) | 4.566 (15) |
C2—O41 | 1.250 (13) | 0.979 (13) | 1.417 (13) |
C2—O41ii | 4.273 (13) | 4.061 (14) | 4.512 (14) |
C2—O41vii | 5.231 (13) | 4.882 (14) | 5.620 (14) |
C2—O41iii | 5.231 (13) | 4.833 (14) | 5.442 (14) |
C2—O41xxxviii | 4.285 (14) | 4.167 (15) | 4.566 (15) |
C2—O41vi | 1.249 (13) | 0.979 (13) | 1.417 (13) |
C2—O41xliii | 5.223 (13) | 4.882 (14) | 5.620 (14) |
C2—O41xxvii | 4.278 (13) | 4.061 (14) | 4.512 (14) |
C2—O41xxviii | 5.231 (13) | 4.833 (14) | 5.442 (14) |
C2—O41xv | 1.250 (13) | 0.979 (13) | 1.417 (13) |
C2—O41xxxix | 4.285 (14) | 4.167 (15) | 4.566 (15) |
C2—O41xxxiii | 5.231 (13) | 4.833 (14) | 5.442 (14) |
C2—O41xliv | 5.231 (13) | 4.882 (14) | 5.620 (14) |
C2—O41xxxiv | 4.273 (13) | 4.061 (14) | 4.512 (14) |
C2—O41xx | 1.249 (13) | 0.979 (13) | 1.417 (13) |
C2—O41xxxvi | 4.285 (14) | 4.167 (15) | 4.566 (15) |
C2—O41xlvi | 5.231 (13) | 4.833 (14) | 5.442 (14) |
C2—O41xxi | 4.278 (13) | 4.061 (14) | 4.512 (14) |
C2—O41xxiv | 5.223 (13) | 4.882 (14) | 5.620 (14) |
C2—O42xiii | 4.570 (9) | 3.873 (9) | 5.321 (9) |
C2—O42 | 1.259 (7) | 1.203 (7) | 1.371 (7) |
C2—O42ii | 5.644 (7) | 4.882 (7) | 6.208 (7) |
C2—O42vii | 4.061 (7) | 3.891 (7) | 4.337 (7) |
C2—O42viii | 4.707 (7) | 3.992 (8) | 5.535 (8) |
C2—O42xxxviii | 4.571 (9) | 3.873 (9) | 5.321 (9) |
C2—O42vi | 1.258 (7) | 1.203 (7) | 1.371 (7) |
C2—O42xliii | 4.061 (7) | 3.891 (7) | 4.337 (7) |
C2—O42xxvii | 5.644 (7) | 4.882 (7) | 6.208 (7) |
C2—O42xxii | 4.689 (7) | 3.992 (8) | 5.535 (8) |
C2—O42xv | 1.259 (7) | 1.203 (7) | 1.371 (7) |
C2—O42xxxix | 4.570 (9) | 3.873 (9) | 5.321 (9) |
C2—O42xxiii | 4.707 (7) | 3.992 (8) | 5.535 (8) |
C2—O42xliv | 4.061 (7) | 3.891 (7) | 4.337 (7) |
C2—O42xxxiv | 5.644 (7) | 4.882 (7) | 6.208 (7) |
C2—O42xx | 1.259 (7) | 1.203 (7) | 1.371 (7) |
C2—O42xxxvi | 4.571 (9) | 3.873 (9) | 5.321 (9) |
C2—O42xxxvii | 4.689 (7) | 3.992 (8) | 5.535 (8) |
C2—O42xxi | 5.644 (7) | 4.882 (7) | 6.208 (7) |
C2—O42xxiv | 4.061 (7) | 3.891 (7) | 4.337 (7) |
O1—O2xiii | 4.414 (5) | 4.394 (5) | 4.435 (5) |
O1—O2 | 2.222 (2) | 2.220 (2) | 2.223 (2) |
O1—O2ii | 2.863 (2) | 2.851 (2) | 2.875 (2) |
O1—O2iii | 4.410 (4) | 4.402 (4) | 4.418 (4) |
O1—O2i | 2.222 (2) | 2.220 (2) | 2.223 (2) |
O1—O2xiv | 4.414 (5) | 4.394 (5) | 4.435 (5) |
O1—O2iv | 4.410 (4) | 4.402 (4) | 4.418 (4) |
O1—O2v | 2.863 (2) | 2.851 (2) | 2.875 (2) |
O1—O3ii | 5.112 (4) | 4.819 (5) | 5.416 (5) |
O1—O3iii | 5.114 (4) | 4.819 (5) | 5.416 (5) |
O1—O3xi | 4.495 (7) | 4.445 (11) | 4.530 (11) |
O1—O3xli | 3.227 (4) | 3.189 (5) | 3.271 (5) |
O1—O3xlii | 3.227 (4) | 3.189 (5) | 3.271 (5) |
O1—O3iv | 5.114 (4) | 4.819 (5) | 5.416 (5) |
O1—O3v | 5.112 (4) | 4.819 (5) | 5.416 (5) |
O1—O3vi | 4.495 (7) | 4.445 (11) | 4.530 (11) |
O1—O3xliii | 3.227 (4) | 3.189 (5) | 3.271 (5) |
O1—O3xxii | 3.227 (4) | 3.189 (5) | 3.271 (5) |
O1—O41l | 4.645 (13) | 4.409 (14) | 5.076 (14) |
O1—O41ii | 3.181 (12) | 2.957 (14) | 3.472 (14) |
O1—O41iii | 4.156 (13) | 3.975 (14) | 4.487 (14) |
O1—O41xli | 5.296 (13) | 4.896 (14) | 5.536 (14) |
O1—O41xlii | 4.126 (12) | 3.859 (14) | 4.262 (14) |
O1—O41li | 4.645 (13) | 4.409 (14) | 5.076 (14) |
O1—O41iv | 4.156 (13) | 3.975 (14) | 4.487 (14) |
O1—O41v | 3.181 (12) | 2.957 (14) | 3.472 (14) |
O1—O41xliii | 4.126 (12) | 3.859 (14) | 4.262 (14) |
O1—O41xxii | 5.296 (13) | 4.896 (14) | 5.536 (14) |
O1—O41xxiii | 5.296 (13) | 4.896 (14) | 5.536 (14) |
O1—O41xliv | 4.130 (12) | 3.859 (14) | 4.262 (14) |
O1—O41lii | 4.636 (13) | 4.409 (14) | 5.076 (14) |
O1—O41xviii | 3.180 (12) | 2.957 (14) | 3.472 (14) |
O1—O41xlvii | 4.156 (13) | 3.975 (14) | 4.487 (14) |
O1—O41xlv | 4.130 (12) | 3.859 (14) | 4.262 (14) |
O1—O41liii | 5.296 (13) | 4.896 (14) | 5.536 (14) |
O1—O41liv | 4.636 (13) | 4.409 (14) | 5.076 (14) |
O1—O41xlvi | 4.156 (13) | 3.975 (14) | 4.487 (14) |
O1—O41xxi | 3.180 (12) | 2.957 (14) | 3.472 (14) |
O1—O42 | 4.457 (7) | 4.255 (8) | 4.964 (8) |
O1—O42ii | 3.388 (8) | 2.997 (8) | 3.893 (8) |
O1—O42iii | 4.392 (8) | 4.113 (9) | 4.601 (9) |
O1—O42lv | 5.175 (8) | 4.744 (8) | 5.791 (8) |
O1—O42xli | 4.732 (8) | 4.229 (9) | 5.233 (9) |
O1—O42xlii | 4.333 (8) | 3.928 (9) | 4.741 (9) |
O1—O42i | 4.457 (7) | 4.255 (8) | 4.964 (8) |
O1—O42iv | 4.392 (8) | 4.113 (9) | 4.601 (9) |
O1—O42v | 3.388 (8) | 2.997 (8) | 3.893 (8) |
O1—O42lvi | 5.192 (8) | 4.780 (8) | 5.791 (8) |
O1—O42xliii | 4.333 (8) | 3.928 (9) | 4.741 (9) |
O1—O42xxii | 4.732 (8) | 4.229 (9) | 5.233 (9) |
O1—O42lvii | 5.175 (8) | 4.744 (8) | 5.791 (8) |
O1—O42xxiii | 4.743 (8) | 4.229 (9) | 5.233 (9) |
O1—O42xliv | 4.333 (8) | 3.928 (9) | 4.741 (9) |
O1—O42xvii | 4.465 (7) | 4.263 (8) | 4.964 (8) |
O1—O42xviii | 3.388 (8) | 2.997 (8) | 3.893 (8) |
O1—O42xlvii | 4.387 (8) | 4.113 (9) | 4.601 (9) |
O1—O42lviii | 5.175 (8) | 4.744 (8) | 5.791 (8) |
O1—O42xlv | 4.333 (8) | 3.928 (9) | 4.741 (9) |
O1—O42liii | 4.743 (8) | 4.229 (9) | 5.233 (9) |
O1—O42xx | 4.457 (7) | 4.255 (8) | 4.964 (8) |
O1—O42xlvi | 4.387 (8) | 4.113 (9) | 4.601 (9) |
O1—O42xxi | 3.388 (8) | 2.997 (8) | 3.893 (8) |
O2—O2i | 2.221 (4) | 2.221 (4) | 2.221 (4) |
O2—O2xiv | 2.883 (4) | 2.841 (4) | 2.925 (4) |
O2—O2v | 4.4156 (18) | 4.4059 (18) | 4.4251 (18) |
O2—O2x | 4.4156 (18) | 4.4059 (18) | 4.4251 (18) |
O2—O3iii | 4.878 (4) | 4.568 (6) | 5.304 (6) |
O2—O3xi | 3.171 (6) | 3.047 (9) | 3.217 (9) |
O2—O3lix | 4.786 (6) | 4.695 (7) | 4.939 (7) |
O2—O3xli | 4.756 (6) | 4.691 (7) | 4.807 (7) |
O2—O3xlii | 3.376 (6) | 3.173 (9) | 3.492 (9) |
O2—O3v | 4.876 (4) | 4.568 (6) | 5.304 (6) |
O2—O3vi | 3.173 (6) | 3.047 (9) | 3.217 (9) |
O2—O3lx | 4.786 (6) | 4.695 (7) | 4.939 (7) |
O2—O3xliii | 4.757 (6) | 4.691 (7) | 4.807 (7) |
O2—O3xxii | 3.376 (6) | 3.173 (9) | 3.492 (9) |
O2—O41 | 3.783 (13) | 3.591 (14) | 4.193 (14) |
O2—O41ii | 4.142 (13) | 3.954 (14) | 4.328 (14) |
O2—O41iii | 3.517 (13) | 3.187 (14) | 4.064 (14) |
O2—O41xi | 4.901 (13) | 4.518 (14) | 5.157 (14) |
O2—O41lix | 5.062 (13) | 4.914 (14) | 5.154 (14) |
O2—O41xlii | 4.470 (13) | 4.164 (14) | 4.614 (14) |
O2—O41i | 4.248 (13) | 4.138 (14) | 4.494 (14) |
O2—O41iv | 5.242 (14) | 4.912 (15) | 5.644 (15) |
O2—O41v | 3.099 (13) | 2.917 (14) | 3.372 (14) |
O2—O41vi | 4.496 (13) | 4.192 (14) | 4.717 (14) |
O2—O41xliii | 5.228 (13) | 4.949 (14) | 5.398 (14) |
O2—O41xxii | 5.309 (13) | 4.733 (14) | 5.568 (14) |
O2—O41xv | 4.916 (13) | 4.518 (14) | 5.157 (14) |
O2—O41xxxix | 5.062 (13) | 4.914 (14) | 5.154 (14) |
O2—O41xliv | 4.474 (13) | 4.164 (14) | 4.614 (14) |
O2—O41xvii | 3.799 (13) | 3.591 (14) | 4.193 (14) |
O2—O41xviii | 4.142 (13) | 3.954 (14) | 4.328 (14) |
O2—O41xlvii | 3.517 (13) | 3.187 (14) | 4.064 (14) |
O2—O41xix | 4.509 (13) | 4.192 (14) | 4.717 (14) |
O2—O41xlv | 5.234 (13) | 4.949 (14) | 5.398 (14) |
O2—O41liii | 5.309 (13) | 4.733 (14) | 5.568 (14) |
O2—O41xx | 4.257 (13) | 4.138 (14) | 4.494 (14) |
O2—O41xlvi | 5.242 (14) | 4.912 (15) | 5.644 (15) |
O2—O41xxi | 3.102 (13) | 2.917 (14) | 3.372 (14) |
O2—O42 | 3.114 (8) | 2.974 (8) | 3.346 (8) |
O2—O42ii | 4.856 (8) | 4.218 (8) | 5.481 (8) |
O2—O42iii | 4.583 (7) | 4.345 (8) | 4.693 (8) |
O2—O42xli | 5.511 (8) | 4.776 (9) | 6.296 (9) |
O2—O42xlii | 4.115 (8) | 4.061 (9) | 4.223 (9) |
O2—O42i | 3.508 (8) | 3.265 (8) | 3.997 (8) |
O2—O42xiv | 4.695 (8) | 4.582 (8) | 4.981 (8) |
O2—O42v | 3.882 (7) | 3.447 (8) | 4.290 (8) |
O2—O42vi | 5.095 (8) | 4.822 (8) | 5.229 (8) |
O2—O42xliii | 5.039 (8) | 4.744 (9) | 5.435 (9) |
O2—O42xxii | 4.093 (8) | 3.493 (9) | 4.823 (9) |
O2—O42xxiii | 5.528 (9) | 4.776 (9) | 6.296 (9) |
O2—O42xliv | 4.115 (8) | 4.061 (9) | 4.223 (9) |
O2—O42xvii | 3.104 (8) | 2.974 (8) | 3.315 (8) |
O2—O42xviii | 4.856 (8) | 4.218 (8) | 5.481 (8) |
O2—O42xlvii | 4.588 (7) | 4.345 (8) | 4.693 (8) |
O2—O42xix | 5.101 (8) | 4.822 (8) | 5.248 (8) |
O2—O42xlv | 5.039 (8) | 4.744 (9) | 5.435 (9) |
O2—O42liii | 4.108 (8) | 3.493 (9) | 4.823 (9) |
O2—O42xx | 3.508 (8) | 3.265 (8) | 3.997 (8) |
O2—O42xxxvi | 4.692 (8) | 4.582 (8) | 4.981 (8) |
O2—O42xxi | 3.882 (7) | 3.447 (8) | 4.290 (8) |
O3—O3xiii | 4.800 (7) | 4.800 (7) | 4.800 (7) |
O3—O3xxv | 4.800 (7) | 4.800 (7) | 4.800 (7) |
O3—O3ii | 5.005 (9) | 4.873 (11) | 5.144 (11) |
O3—O3vii | 5.012 (9) | 4.873 (11) | 5.144 (11) |
O3—O3iii | 5.001 (9) | 4.873 (11) | 5.144 (11) |
O3—O3viii | 5.015 (9) | 4.873 (11) | 5.144 (11) |
O3—O3lxi | 3.879 (6) | 3.879 (6) | 3.879 (6) |
O3—O3vi | 2.603 (7) | 2.603 (7) | 2.603 (7) |
O3—O41 | 2.173 (13) | 1.822 (14) | 2.379 (14) |
O3—O41ii | 4.943 (15) | 4.920 (16) | 4.979 (16) |
O3—O41vii | 4.867 (15) | 4.771 (16) | 4.966 (16) |
O3—O41xxix | 4.625 (13) | 4.446 (14) | 4.940 (14) |
O3—O41xxxviii | 4.372 (14) | 4.244 (15) | 4.573 (15) |
O3—O41vi | 1.366 (16) | 1.366 (16) | 1.366 (16) |
O3—O41xxvii | 3.955 (15) | 3.733 (16) | 4.235 (16) |
O3—O41xv | 1.366 (16) | 1.366 (16) | 1.366 (16) |
O3—O41xxxix | 4.372 (14) | 4.244 (15) | 4.573 (15) |
O3—O41xxxiv | 3.941 (15) | 3.733 (16) | 4.235 (16) |
O3—O41lxii | 4.623 (13) | 4.446 (14) | 4.940 (14) |
O3—O41xx | 2.172 (13) | 1.822 (14) | 2.379 (14) |
O3—O41xxi | 4.940 (15) | 4.920 (16) | 4.979 (16) |
O3—O41xxiv | 4.882 (15) | 4.771 (16) | 4.966 (16) |
O3—O42xiii | 5.164 (9) | 4.788 (9) | 5.548 (9) |
O3—O42 | 2.206 (9) | 2.156 (11) | 2.261 (11) |
O3—O42vii | 4.034 (9) | 3.857 (12) | 4.309 (12) |
O3—O42xxix | 4.804 (9) | 4.752 (9) | 4.889 (9) |
O3—O42xxxviii | 4.427 (9) | 4.033 (9) | 4.794 (9) |
O3—O42xxii | 4.937 (9) | 4.475 (12) | 5.542 (12) |
O3—O42xv | 1.311 (11) | 1.311 (11) | 1.311 (11) |
O3—O42xxxix | 4.400 (9) | 4.033 (9) | 4.794 (9) |
O3—O42xxiii | 4.966 (10) | 4.475 (12) | 5.542 (12) |
O3—O42lxii | 4.804 (9) | 4.752 (9) | 4.889 (9) |
O3—O42xx | 2.206 (9) | 2.156 (11) | 2.261 (11) |
O3—O42xxxvi | 5.135 (9) | 4.788 (9) | 5.548 (9) |
O3—O42xxiv | 4.034 (9) | 3.857 (12) | 4.309 (12) |
O41—O41vii | 4.521 (18) | 4.468 (18) | 4.580 (18) |
O41—O41iii | 4.529 (17) | 4.483 (18) | 4.577 (18) |
O41—O41xv | 2.474 (18) | 2.474 (18) | 2.474 (18) |
O41—O41xxxix | 3.429 (17) | 3.426 (17) | 3.430 (17) |
O41—O41xxxiv | 3.650 (18) | 3.562 (19) | 3.727 (19) |
O41—O42vii | 4.168 (14) | 4.029 (15) | 4.394 (15) |
O41—O42lx | 5.188 (15) | 4.980 (16) | 5.430 (16) |
O41—O42xxii | 4.636 (15) | 3.891 (15) | 5.543 (15) |
O41—O42xxxix | 3.567 (16) | 3.155 (16) | 4.004 (16) |
O41—O42xx | 2.141 (14) | 2.067 (15) | 2.239 (15) |
O41—O42xxiv | 3.387 (13) | 3.361 (13) | 3.402 (13) |
O42—O42xxxviii | 4.833 (11) | 4.747 (11) | 4.942 (11) |
O42—O42lx | 4.829 (11) | 4.740 (11) | 4.933 (11) |
O42—O42xv | 2.559 (9) | 2.559 (9) | 2.559 (9) |
O42—O42xxiii | 4.195 (10) | 4.149 (10) | 4.258 (10) |
O42—O42xx | 2.457 (10) | 2.457 (10) | 2.457 (10) |
O42—O42xxxvi | 4.625 (11) | 4.623 (11) | 4.627 (11) |
O42—O42xxi | 4.521 (10) | 3.714 (10) | 5.357 (10) |
O42—O42xxiv | 4.509 (10) | 3.708 (10) | 5.350 (10) |
Symmetry codes: (i) −x1, x2, −x3+1/2, −x4; (ii) x1−1/2, x2−1/2, x3, x4; (iii) x1+1/2, x2−1/2, x3, x4; (iv) −x1−1/2, x2−1/2, −x3+1/2, −x4; (v) −x1+1/2, x2−1/2, −x3+1/2, −x4; (vi) x1, −x2+1, −x3, x4+1/2; (vii) x1−1/2, x2+1/2, x3, x4; (viii) x1+1/2, x2+1/2, x3, x4; (ix) −x1−1/2, x2+1/2, −x3+1/2, −x4; (x) −x1+1/2, x2+1/2, −x3+1/2, −x4; (xi) −x1, −x2+1, x3+1/2, −x4+1/2; (xii) x1, x2+1, x3, x4; (xiii) x1−1, x2, x3, x4; (xiv) −x1+1, x2, −x3+1/2, −x4; (xv) −x1, −x2+1, −x3, −x4; (xvi) x1−1, x2, −x3+1/2, x4+1/2; (xvii) x1, x2, −x3+1/2, x4+1/2; (xviii) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (xix) x1, −x2+1, x3+1/2, x4; (xx) −x1, x2, x3, −x4+1/2; (xxi) −x1+1/2, x2−1/2, x3, −x4+1/2; (xxii) x1+1/2, −x2+1/2, −x3, x4+1/2; (xxiii) −x1−1/2, −x2+1/2, −x3, −x4; (xxiv) −x1+1/2, x2+1/2, x3, −x4+1/2; (xxv) x1+1, x2, x3, x4; (xxvi) x1, −x2+2, −x3, x4+1/2; (xxvii) x1−1/2, −x2+3/2, −x3, x4+1/2; (xxviii) x1+1/2, −x2+3/2, −x3, x4+1/2; (xxix) −x1, −x2+1, x3−1/2, −x4+1/2; (xxx) −x1, x2+1, −x3+1/2, −x4; (xxxi) −x1−1/2, −x2+3/2, x3+1/2, −x4+1/2; (xxxii) −x1+1/2, −x2+3/2, x3+1/2, −x4+1/2; (xxxiii) −x1−1/2, −x2+3/2, −x3, −x4; (xxxiv) −x1+1/2, −x2+3/2, −x3, −x4; (xxxv) x1−1/2, x2+1/2, −x3+1/2, x4+1/2; (xxxvi) −x1+1, x2, x3, −x4+1/2; (xxxvii) −x1−1/2, x2+1/2, x3, −x4+1/2; (xxxviii) x1−1, −x2+1, −x3, x4+1/2; (xxxix) −x1+1, −x2+1, −x3, −x4; (xl) −x1, x2+1, x3, −x4+1/2; (xli) −x1−1/2, −x2+1/2, x3+1/2, −x4+1/2; (xlii) −x1+1/2, −x2+1/2, x3+1/2, −x4+1/2; (xliii) x1−1/2, −x2+1/2, −x3, x4+1/2; (xliv) −x1+1/2, −x2+1/2, −x3, −x4; (xlv) x1−1/2, −x2+1/2, x3+1/2, x4; (xlvi) −x1−1/2, x2−1/2, x3, −x4+1/2; (xlvii) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (xlviii) −x1−1/2, −x2+1/2, x3−1/2, −x4+1/2; (xlix) −x1+1/2, −x2+1/2, x3−1/2, −x4+1/2; (l) x1, x2−1, x3, x4; (li) −x1, x2−1, −x3+1/2, −x4; (lii) x1, x2−1, −x3+1/2, x4+1/2; (liii) x1+1/2, −x2+1/2, x3+1/2, x4; (liv) −x1, x2−1, x3, −x4+1/2; (lv) −x1, −x2, x3+1/2, −x4+1/2; (lvi) x1, −x2, −x3, x4+1/2; (lvii) −x1, −x2, −x3, −x4; (lviii) x1, −x2, x3+1/2, x4; (lix) −x1+1, −x2+1, x3+1/2, −x4+1/2; (lx) x1+1, −x2+1, −x3, x4+1/2; (lxi) −x1, x2, −x3−1/2, −x4; (lxii) x1, −x2+1, x3−1/2, x4. |
C2CaK0.36Na1.64O6 | F(000) = 420 |
Mr = 211.9 | Dx = 2.482 Mg m−3 |
Orthorhombic, C2cm(α00)s0s† | Mo Kα radiation, λ = 0.71073 Å |
q = 0.383000a* | Cell parameters from 1350 reflections |
a = 5.0620 (4) Å | θ = 3.2–29° |
b = 8.7900 (7) Å | µ = 1.47 mm−1 |
c = 12.7440 (13) Å | T = 293 K |
V = 567.04 (9) Å3 | Prismatic, light-grey |
Z = 4 | 0.14 × 0.10 × 0.05 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) x1, −x2, −x3, x4+1/2; (3) x1, x2, −x3+1/2, x4+1/2; (4) x1, −x2, x3+1/2, x4; (5) x1+1/2, x2+1/2, x3, x4; (6) x1+1/2, −x2+1/2, −x3, x4+1/2; (7) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (8) x1+1/2, −x2+1/2, x3+1/2, x4. |
Xcalibur, Ruby, Gemini ultra diffractometer | 37213 measured reflections |
Radiation source: X-ray tube | 37213 independent reflections |
Graphite monochromator | 4400 reflections with I > 3σ(I) |
Detector resolution: 10.3457 pixels mm-1 | θmax = 32.0°, θmin = 3.2° |
ω scans | h = −7→7 |
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −12→12 |
Tmin = 0.823, Tmax = 1 | l = −18→18 |
Refinement on F | 27 constraints |
R[F2 > 2σ(F2)] = 0.061 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.138 | (Δ/σ)max = 0.047 |
S = 0.93 | Δρmax = 1.55 e Å−3 |
37213 reflections | Δρmin = −1.50 e Å−3 |
144 parameters | Absolute structure: 4706 of Friedel pairs used in the refinement |
6 restraints |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca | 0.2558 (3) | 0.48050 (8) | 0.22207 (6) | 0.0247 (3) | 0.5 |
Na | 0.2640 (4) | 0.82204 (12) | 0.10033 (8) | 0.0459 (4) | 0.82 |
K | 0.2640 (4) | 0.82204 (12) | 0.10033 (8) | 0.0459 (4) | 0.18 |
C1 | 0.2550 (16) | 0.1480 (4) | 0.2280 (3) | 0.0285 (5)* | 0.5 |
C2 | 0.2541 (8) | 0.5 | 0 | 0.0285 (5)* | |
O1 | 0.0346 (8) | 0.2199 (5) | 0.25 | 0.0507 (17) | |
O2 | 0.4756 (8) | 0.2219 (4) | 0.25 | 0.0402 (15) | |
O3 | 0.2485 (12) | 0.0015 (2) | 0.25 | 0.0461 (9) | |
O4 | 0.2420 (14) | 0.5287 (5) | −0.10146 (17) | 0.0721 (14)* | 0.5 |
O5 | 0.3781 (14) | 0.5163 (6) | 0.0426 (4) | 0.0572 (18)* | 0.5 |
O6 | 0.1256 (8) | 0.4552 (6) | 0.0391 (3) | 0.0382 (14)* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca | 0.0215 (4) | 0.0173 (3) | 0.0354 (9) | −0.0036 (5) | 0.0150 (6) | 0.0054 (3) |
Na | 0.0401 (8) | 0.0516 (6) | 0.0461 (8) | 0.0199 (8) | 0.0092 (8) | −0.0025 (5) |
K | 0.0401 (8) | 0.0516 (6) | 0.0461 (8) | 0.0199 (8) | 0.0092 (8) | −0.0025 (5) |
O1 | 0.019 (2) | 0.041 (3) | 0.092 (4) | 0.0057 (19) | 0 | 0 |
O2 | 0.022 (2) | 0.017 (2) | 0.081 (3) | −0.0039 (18) | 0 | 0 |
O3 | 0.0258 (12) | 0.0198 (12) | 0.093 (2) | 0.013 (2) | 0 | 0 |
Average | Minimum | Maximum | |
Ca—Na | 3.403 (7) | 3.187 (8) | 3.531 (8) |
Ca—Nai | 3.382 (8) | 2.907 (9) | 3.815 (9) |
Ca—Naii | 3.437 (8) | 3.294 (10) | 3.600 (10) |
Ca—Naiii | 3.756 (7) | 3.631 (8) | 3.969 (8) |
Ca—Naiv | 3.561 (8) | 3.415 (9) | 3.666 (9) |
Ca—Nav | 3.599 (8) | 3.205 (9) | 3.992 (9) |
Ca—K | 3.403 (7) | 3.187 (8) | 3.531 (8) |
Ca—Ki | 3.382 (8) | 2.907 (9) | 3.815 (9) |
Ca—Kii | 3.437 (8) | 3.294 (10) | 3.600 (10) |
Ca—Kiii | 3.756 (7) | 3.631 (8) | 3.969 (8) |
Ca—Kiv | 3.561 (8) | 3.415 (9) | 3.666 (9) |
Ca—Kv | 3.599 (8) | 3.205 (9) | 3.992 (9) |
Ca—C1vi | 2.963 (13) | 2.792 (17) | 3.058 (17) |
Ca—C1i | 2.950 (19) | 2.87 (2) | 3.08 (2) |
Ca—C1ii | 2.920 (18) | 2.87 (2) | 2.99 (2) |
Ca—C2 | 2.909 (5) | 2.586 (6) | 3.176 (6) |
Ca—O2i | 2.571 (5) | 2.434 (6) | 2.747 (6) |
Ca—O4vii | 1.456 (12) | 1.410 (13) | 1.507 (13) |
Ca—O4viii | 2.269 (11) | 2.022 (12) | 2.553 (12) |
Ca—O5 | 2.53 (2) | 2.20 (2) | 2.72 (2) |
Ca—O6 | 2.71 (2) | 2.15 (2) | 3.40 (2) |
Na—Naix | 4.056 (9) | 3.926 (10) | 4.188 (10) |
Na—Nax | 3.821 (10) | 3.305 (12) | 4.293 (12) |
Na—Naxi | 3.816 (10) | 3.305 (12) | 4.293 (12) |
Na—Naiii | 3.845 (10) | 3.729 (12) | 3.963 (12) |
Na—Kxii | 5.072 (12) | 4.437 (13) | 5.868 (13) |
Na—K | 0 | 0 | 0 |
Na—Kxiii | 5.063 (12) | 4.437 (13) | 5.868 (13) |
Na—Kix | 4.056 (9) | 3.926 (10) | 4.188 (10) |
Na—Kx | 3.821 (10) | 3.305 (12) | 4.293 (12) |
Na—Kxi | 3.816 (10) | 3.305 (12) | 4.293 (12) |
Na—Kiii | 3.845 (10) | 3.729 (12) | 3.963 (12) |
Na—O1ii | 2.542 (8) | 2.359 (10) | 2.831 (10) |
Na—O2i | 2.584 (9) | 2.328 (10) | 2.881 (10) |
Na—O3 | 2.502 (8) | 2.269 (9) | 2.740 (9) |
Na—O4x | 2.80 (3) | 2.32 (3) | 3.30 (3) |
Na—O4xi | 2.58 (3) | 2.12 (3) | 2.85 (3) |
Na—O5 | 3.025 (19) | 1.97 (2) | 4.24 (2) |
Na—O5xiv | 2.70 (2) | 2.24 (2) | 3.39 (2) |
Na—O5vii | 3.47 (2) | 2.18 (2) | 4.52 (2) |
Na—O5x | 3.05 (2) | 2.30 (2) | 4.24 (2) |
Na—O6 | 3.51 (2) | 1.93 (2) | 4.44 (2) |
Na—O6xv | 2.53 (3) | 1.86 (3) | 3.24 (3) |
Na—O6vii | 3.05 (2) | 2.13 (3) | 4.20 (3) |
Na—O6xi | 3.23 (3) | 2.42 (3) | 4.28 (3) |
K—Kxii | 5.072 (12) | 4.437 (13) | 5.868 (13) |
K—Kxiii | 5.063 (12) | 4.437 (13) | 5.868 (13) |
K—Ki | 5.087 (9) | 4.673 (10) | 5.616 (10) |
K—Kxiv | 5.087 (9) | 4.736 (10) | 5.465 (10) |
K—Kii | 5.088 (9) | 4.736 (10) | 5.465 (10) |
K—Kxv | 5.081 (9) | 4.673 (10) | 5.616 (10) |
K—Kix | 4.056 (9) | 3.926 (10) | 4.188 (10) |
K—Kx | 3.821 (10) | 3.305 (12) | 4.293 (12) |
K—Kxi | 3.816 (10) | 3.305 (12) | 4.293 (12) |
K—Kiii | 3.845 (10) | 3.729 (12) | 3.963 (12) |
K—C1 | 3.329 (14) | 3.246 (16) | 3.421 (16) |
K—C1ii | 3.427 (17) | 3.14 (2) | 3.70 (2) |
K—C1iv | 3.615 (16) | 3.27 (2) | 4.10 (2) |
K—C2 | 3.112 (7) | 2.924 (8) | 3.259 (8) |
K—C2xiv | 3.302 (8) | 2.883 (9) | 3.589 (9) |
K—C2xv | 3.184 (8) | 2.846 (10) | 3.665 (10) |
K—O1ii | 2.542 (8) | 2.359 (10) | 2.831 (10) |
K—O2i | 2.584 (9) | 2.328 (10) | 2.881 (10) |
K—O3 | 2.502 (8) | 2.269 (9) | 2.740 (9) |
K—O4vii | 3.20 (2) | 2.76 (2) | 3.70 (2) |
K—O4x | 2.80 (3) | 2.32 (3) | 3.30 (3) |
K—O4xi | 2.58 (3) | 2.12 (3) | 2.85 (3) |
K—O5 | 3.025 (19) | 1.97 (2) | 4.24 (2) |
K—O5xiv | 2.70 (2) | 2.24 (2) | 3.39 (2) |
K—O5xv | 3.87 (2) | 2.74 (2) | 4.31 (2) |
K—O5vii | 3.47 (2) | 2.18 (2) | 4.52 (2) |
K—O5x | 3.05 (2) | 2.30 (2) | 4.24 (2) |
K—O6 | 3.51 (2) | 1.93 (2) | 4.44 (2) |
K—O6xiv | 3.76 (3) | 2.68 (3) | 4.44 (3) |
K—O6xv | 2.53 (3) | 1.86 (3) | 3.24 (3) |
K—O6vii | 3.05 (2) | 2.13 (3) | 4.20 (3) |
K—O6xi | 3.23 (3) | 2.42 (3) | 4.28 (3) |
C1—O1 | 1.303 (17) | 1.25 (2) | 1.39 (2) |
C1—O2 | 1.318 (18) | 1.28 (2) | 1.36 (2) |
C1—O3 | 1.303 (13) | 1.226 (17) | 1.466 (17) |
C2—O4 | 1.309 (12) | 1.284 (15) | 1.475 (15) |
C2—O4vii | 1.309 (12) | 1.284 (15) | 1.475 (15) |
C2—O5 | 1.308 (19) | 1.29 (2) | 1.45 (2) |
C2—O5vii | 1.308 (19) | 1.29 (2) | 1.45 (2) |
C2—O6 | 1.31 (2) | 1.26 (3) | 1.55 (3) |
C2—O6vii | 1.31 (2) | 1.26 (3) | 1.55 (3) |
Symmetry codes: (i) x1−1/2, x2−1/2, x3, x4; (ii) x1+1/2, x2−1/2, x3, x4; (iii) x1, x2, −x3+1/2, x4+1/2; (iv) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (v) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (vi) x1, x2−1, x3, x4; (vii) x1, −x2, −x3, x4+1/2; (viii) x1, −x2, x3+1/2, x4; (ix) x1, −x2+1, −x3, x4+1/2; (x) x1−1/2, −x2+3/2, −x3, x4+1/2; (xi) x1+1/2, −x2+3/2, −x3, x4+1/2; (xii) x1−1, x2, x3, x4; (xiii) x1+1, x2, x3, x4; (xiv) x1−1/2, x2+1/2, x3, x4; (xv) x1+1/2, x2+1/2, x3, x4. |
C2CaK0.36Na1.64O6 | F(000) = 420 |
Mr = 211.9 | Dx = 2.482 Mg m−3 |
Orthorhombic, C2cm(α00)s0s† | Mo Kα radiation, λ = 0.71073 Å |
q = 0.383000a* | Cell parameters from 1350 reflections |
a = 5.0620 (4) Å | θ = 3.2–29° |
b = 8.7900 (7) Å | µ = 1.47 mm−1 |
c = 12.7440 (13) Å | T = 293 K |
V = 567.04 (9) Å3 | Prismatic, light-grey |
Z = 4 | 0.14 × 0.10 × 0.05 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) x1, −x2, −x3, x4+1/2; (3) x1, x2, −x3+1/2, x4+1/2; (4) x1, −x2, x3+1/2, x4; (5) x1+1/2, x2+1/2, x3, x4; (6) x1+1/2, −x2+1/2, −x3, x4+1/2; (7) x1+1/2, x2+1/2, −x3+1/2, x4+1/2; (8) x1+1/2, −x2+1/2, x3+1/2, x4. |
Xcalibur, Ruby, Gemini ultra diffractometer | 37213 measured reflections |
Radiation source: X-ray tube | 37213 independent reflections |
Graphite monochromator | 4400 reflections with I > 3σ(I) |
Detector resolution: 10.3457 pixels mm-1 | θmax = 32.0°, θmin = 3.2° |
ω scans | h = −7→7 |
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −12→12 |
Tmin = 0.823, Tmax = 1 | l = −18→18 |
Refinement on F | 28 constraints |
R[F2 > 2σ(F2)] = 0.058 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.136 | (Δ/σ)max = 0.044 |
S = 0.91 | Δρmax = 1.62 e Å−3 |
37213 reflections | Δρmin = −1.61 e Å−3 |
145 parameters | Absolute structure: 4706 of Friedel pairs used in the refinement |
6 restraints |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca | 0.2554 (3) | 0.48063 (8) | 0.22204 (6) | 0.0246 (3) | 0.5 |
Na | 0.2628 (3) | 0.82146 (10) | 0.09984 (6) | 0.0382 (5) | 0.82 |
K | 0.2628 (3) | 0.82146 (10) | 0.09984 (6) | 0.0382 (5) | 0.18 |
C1 | 0.2578 (15) | 1.1479 (3) | 0.2275 (3) | 0.0265 (5)* | 0.5 |
C2 | 0.2505 (7) | 0.5 | 0 | 0.0265 (5)* | |
O1 | 0.0336 (8) | 1.2205 (6) | 0.25 | 0.0495 (18) | |
O2 | 0.4740 (8) | 1.2215 (6) | 0.25 | 0.0431 (16) | |
O3 | 0.2521 (14) | 1.00169 (19) | 0.25 | 0.0469 (9) | |
O4 | 0.2447 (14) | 0.5426 (4) | −0.10001 (15) | 0.0606 (12)* | 0.5 |
O5 | 0.3886 (10) | 0.4993 (7) | 0.0479 (3) | 0.0361 (14)* | 0.5 |
O6 | 0.1236 (9) | 0.4584 (7) | 0.0341 (4) | 0.072 (2)* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca | 0.0221 (3) | 0.0160 (3) | 0.0359 (9) | 0.0039 (4) | 0.0155 (6) | 0.0056 (3) |
Na | 0.0212 (9) | 0.0453 (8) | 0.0480 (8) | 0.0058 (9) | 0.0093 (8) | −0.0062 (6) |
K | 0.0212 (9) | 0.0453 (8) | 0.0480 (8) | 0.0058 (9) | 0.0093 (8) | −0.0062 (6) |
O1 | 0.026 (3) | 0.027 (3) | 0.095 (4) | 0.0031 (19) | 0 | 0 |
O2 | 0.013 (2) | 0.033 (3) | 0.083 (3) | −0.0061 (18) | 0 | 0 |
O3 | 0.0272 (12) | 0.0181 (12) | 0.095 (2) | 0.006 (3) | 0 | 0 |
Average | Minimum | Maximum | |
Ca—Na | 3.396 (7) | 3.160 (8) | 3.541 (8) |
Ca—Nai | 3.364 (9) | 2.878 (10) | 3.786 (10) |
Ca—Naii | 3.451 (9) | 3.363 (10) | 3.551 (10) |
Ca—Naiii | 3.758 (7) | 3.660 (8) | 3.952 (8) |
Ca—Naiv | 3.569 (8) | 3.450 (9) | 3.658 (9) |
Ca—Nav | 3.592 (8) | 3.171 (9) | 4.066 (9) |
Ca—K | 3.396 (7) | 3.160 (8) | 3.541 (8) |
Ca—Ki | 3.364 (9) | 2.878 (10) | 3.786 (10) |
Ca—Kii | 3.451 (9) | 3.363 (10) | 3.551 (10) |
Ca—Kiii | 3.758 (7) | 3.660 (8) | 3.952 (8) |
Ca—Kiv | 3.569 (8) | 3.450 (9) | 3.658 (9) |
Ca—Kv | 3.592 (8) | 3.171 (9) | 4.066 (9) |
Ca—C1vi | 2.958 (13) | 2.798 (17) | 3.058 (17) |
Ca—C1i | 2.902 (19) | 2.85 (3) | 3.00 (3) |
Ca—C2 | 2.904 (6) | 2.596 (7) | 3.162 (7) |
Ca—O2i | 2.576 (5) | 2.445 (6) | 2.746 (6) |
Ca—O4vii | 1.366 (14) | 1.349 (14) | 1.384 (14) |
Ca—O4viii | 2.290 (12) | 2.053 (14) | 2.550 (14) |
Ca—O5 | 2.51 (2) | 2.20 (2) | 2.80 (2) |
Ca—O6 | 2.66 (2) | 2.15 (2) | 3.16 (2) |
Na—Naix | 4.060 (10) | 3.986 (11) | 4.133 (11) |
Na—Nax | 3.821 (11) | 3.339 (12) | 4.293 (12) |
Na—Naxi | 3.818 (11) | 3.339 (12) | 4.294 (12) |
Na—Naiii | 3.842 (11) | 3.673 (12) | 4.014 (12) |
Na—Kxii | 5.071 (13) | 4.429 (14) | 5.849 (14) |
Na—K | 0 | 0 | 0 |
Na—Kxiii | 5.064 (13) | 4.429 (14) | 5.849 (14) |
Na—Kix | 4.060 (10) | 3.986 (11) | 4.133 (11) |
Na—Kx | 3.821 (11) | 3.339 (12) | 4.293 (12) |
Na—Kxi | 3.818 (11) | 3.339 (12) | 4.294 (12) |
Na—Kiii | 3.842 (11) | 3.673 (12) | 4.014 (12) |
Na—O1ii | 2.542 (9) | 2.351 (10) | 2.844 (10) |
Na—O2i | 2.584 (9) | 2.332 (10) | 2.851 (10) |
Na—O3 | 2.499 (9) | 2.263 (10) | 2.777 (10) |
Na—O4x | 2.75 (3) | 2.24 (3) | 3.36 (3) |
Na—O4xi | 2.63 (3) | 2.33 (3) | 2.96 (3) |
Na—O5 | 2.986 (19) | 1.55 (2) | 4.36 (2) |
Na—O5xiv | 2.81 (2) | 2.20 (2) | 4.23 (2) |
Na—O5vii | 3.48 (2) | 2.01 (2) | 4.68 (2) |
Na—O5x | 3.12 (2) | 2.30 (2) | 4.13 (2) |
Na—O6 | 3.42 (2) | 2.01 (3) | 4.26 (3) |
Na—O6xiv | 3.74 (3) | 2.36 (3) | 4.43 (3) |
Na—O6xv | 2.52 (3) | 1.90 (3) | 3.24 (3) |
Na—O6vii | 3.20 (2) | 2.41 (3) | 4.13 (3) |
K—Kxii | 5.071 (13) | 4.429 (14) | 5.849 (14) |
K—Kxiii | 5.064 (13) | 4.429 (14) | 5.849 (14) |
K—Ki | 5.086 (10) | 4.695 (11) | 5.582 (11) |
K—Kxiv | 5.086 (10) | 4.731 (10) | 5.465 (10) |
K—Kii | 5.088 (10) | 4.731 (10) | 5.465 (10) |
K—Kxv | 5.082 (10) | 4.695 (11) | 5.582 (11) |
K—Kix | 4.060 (10) | 3.986 (11) | 4.133 (11) |
K—Kx | 3.821 (11) | 3.339 (12) | 4.293 (12) |
K—Kxi | 3.818 (11) | 3.339 (12) | 4.294 (12) |
K—Kiii | 3.842 (11) | 3.673 (12) | 4.014 (12) |
K—C1 | 3.325 (13) | 3.247 (16) | 3.446 (16) |
K—C1ii | 3.432 (18) | 3.14 (2) | 3.70 (2) |
K—C2 | 3.112 (8) | 2.908 (8) | 3.297 (8) |
K—C2xiv | 3.294 (9) | 2.855 (10) | 3.573 (10) |
K—C2xv | 3.193 (9) | 2.910 (10) | 3.664 (10) |
K—O1ii | 2.542 (9) | 2.351 (10) | 2.844 (10) |
K—O2i | 2.584 (9) | 2.332 (10) | 2.851 (10) |
K—O3 | 2.499 (9) | 2.263 (10) | 2.777 (10) |
K—O4vii | 3.21 (2) | 2.77 (3) | 3.79 (3) |
K—O4x | 2.75 (3) | 2.24 (3) | 3.36 (3) |
K—O4xi | 2.63 (3) | 2.33 (3) | 2.96 (3) |
K—O5 | 2.986 (19) | 1.55 (2) | 4.36 (2) |
K—O5xiv | 2.81 (2) | 2.20 (2) | 4.23 (2) |
K—O5vii | 3.48 (2) | 2.01 (2) | 4.68 (2) |
K—O5x | 3.12 (2) | 2.30 (2) | 4.13 (2) |
K—O6 | 3.42 (2) | 2.01 (3) | 4.26 (3) |
K—O6xiv | 3.74 (3) | 2.36 (3) | 4.43 (3) |
K—O6xv | 2.52 (3) | 1.90 (3) | 3.24 (3) |
K—O6vii | 3.20 (2) | 2.41 (3) | 4.13 (3) |
K—O6xi | 3.17 (3) | 2.56 (3) | 4.42 (3) |
C1—O1 | 1.324 (18) | 1.30 (2) | 1.40 (2) |
C1—O2 | 1.295 (18) | 1.25 (2) | 1.34 (2) |
C1—O3 | 1.305 (13) | 1.237 (17) | 1.437 (17) |
C2—O4 | 1.303 (14) | 1.289 (17) | 1.360 (17) |
C2—O4vii | 1.303 (14) | 1.289 (17) | 1.360 (17) |
C2—O5 | 1.31 (2) | 1.26 (2) | 1.60 (2) |
C2—O5vii | 1.31 (2) | 1.26 (2) | 1.60 (2) |
C2—O6 | 1.31 (2) | 1.27 (3) | 1.53 (3) |
C2—O6vii | 1.31 (2) | 1.27 (3) | 1.53 (3) |
Symmetry codes: (i) x1−1/2, x2−1/2, x3, x4; (ii) x1+1/2, x2−1/2, x3, x4; (iii) x1, x2, −x3+1/2, x4+1/2; (iv) x1−1/2, x2−1/2, −x3+1/2, x4+1/2; (v) x1+1/2, x2−1/2, −x3+1/2, x4+1/2; (vi) x1, x2−1, x3, x4; (vii) x1, −x2+1, −x3, x4+1/2; (viii) x1, −x2+1, x3+1/2, x4; (ix) x1, −x2+2, −x3, x4+1/2; (x) x1−1/2, −x2+3/2, −x3, x4+1/2; (xi) x1+1/2, −x2+3/2, −x3, x4+1/2; (xii) x1−1, x2, x3, x4; (xiii) x1+1, x2, x3, x4; (xiv) x1−1/2, x2+1/2, x3, x4; (xv) x1+1/2, x2+1/2, x3, x4. |