Ca10K(PO4)7 from single-crystal data

Sandström, M.H.; Boström, D.

doi:10.1107/S1600536806047003

Ca₁₀K(PO₄)₇ from single-crystal data

Crystals of decacalcium potassium heptakis(orthophosphate), Ca₁₀K(PO₄)₇, were obtained from a melt. The structure of Ca₁₀K(PO₄)₇ is isostructural with β-Ca₃(PO₄)₂ and has been determined previously [Morozov, Presnyakov, Belik, Khasanov & Lazoryak (2000). Crystallogr. Rep. 45, 19–26]. The present investigation confirms the previous study, but with higher precision and with all displacement parameters refined anisotropically. The structure contains four Ca, one K, three P and ten unique O atoms, of which the K, one Ca, one P and one O atom are located on threefold rotation axes.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047003/wm2060sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047003/wm2060Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (P-O) = 0.004 Å
R factor = 0.026
wR factor = 0.064
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O11    ..  O32     ..       2.76 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O11    ..  O32     ..       2.76 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O11    ..  O32     ..       2.76 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O22    ..  O23     ..       2.79 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O23    ..  O34     ..       2.83 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O33    ..  O34     ..       2.80 Ang.

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.410
           From the CIF: _refine_ls_abs_structure_Flack_su    0.040
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.41
PLAT430_ALERT_2_C Short Inter D...A Contact  O31    ..  O31     ..       2.85 Ang.
PLAT430_ALERT_2_C Short Inter D...A Contact  O31    ..  O31     ..       2.85 Ang.

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           30.01
           From the CIF: _reflns_number_total               2300
           Count of symmetry unique reflns         1155
           Completeness (_total/calc)            199.13%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1145
           Fraction of Friedel pairs measured     0.991
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 1999); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 2000); software used to prepare material for publication: SHELXL97 and local procedures.

decacalcium potassium heptakis(orthophosphate) top

Crystal data top

Ca₁₀K(PO₄)₇	D_x = 3.117 Mg m⁻³
M_r = 1104.69	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c	Cell parameters from 1961 reflections
Hall symbol: R 3 -2"c	θ = 3.1–30.0°
a = 10.4630 (4) Å	µ = 3.01 mm⁻¹
c = 37.241 (1) Å	T = 295 K
V = 3530.7 (2) Å³	Fragment, colourless
Z = 6	0.24 × 0.13 × 0.07 mm
F(000) = 3288

Data collection top

Nonius KappaCCD area-detector diffractometer	2300 independent reflections
Radiation source: fine-focus sealed tube, KappaCCD	2257 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.072
φ and ω scans	θ_max = 30.0°, θ_min = 3.1°
Absorption correction: multi-scan (SORTAV; Blessing, 1995)	h = −14→14
T_min = 0.681, T_max = 0.814	k = −14→14
30685 measured reflections	l = −51→52

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0247P)² + 16.2214P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.026	(Δ/σ)_max < 0.001
wR(F²) = 0.064	Δρ_max = 0.70 e Å⁻³
S = 1.09	Δρ_min = −0.72 e Å⁻³
2300 reflections	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
141 parameters	Extinction coefficient: 0.00067 (5)
1 restraint	Absolute structure: Flack (1983), with 1145 Friedel Pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.41 (4)

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca1	0.40150 (9)	0.18804 (8)	0.02636 (2)	0.01208 (17)
Ca2	0.39240 (8)	0.19151 (8)	0.13207 (2)	0.00867 (16)
Ca3	0.17676 (9)	0.38629 (8)	0.10021 (2)	0.00896 (16)
Ca5	0.3333	0.6667	0.03389 (4)	0.0121 (2)
K1	0.0000	0.0000	0.04930 (6)	0.0258 (4)
P1	0.0000	0.0000	0.13478 (5)	0.0071 (3)
P2	0.13778 (12)	0.31542 (11)	0.00163 (3)	0.00827 (19)
P3	0.48417 (11)	0.47201 (11)	0.06596 (3)	0.00761 (18)
O11	0.0000	0.0000	0.17570 (14)	0.0117 (9)
O12	0.0076 (4)	0.1433 (3)	0.12131 (9)	0.0148 (5)
O21	0.0936 (4)	0.2842 (4)	0.04129 (9)	0.0173 (6)
O22	0.2174 (4)	0.2337 (4)	−0.01054 (9)	0.0178 (6)
O23	−0.0055 (3)	0.2739 (3)	−0.01925 (8)	0.0119 (5)
O24	0.2394 (3)	0.4817 (3)	−0.00595 (10)	0.0155 (6)
O31	0.4110 (3)	0.5634 (3)	0.07578 (9)	0.0134 (6)
O32	0.5071 (3)	0.4700 (3)	0.02542 (8)	0.0117 (5)
O33	0.6356 (3)	0.5445 (4)	0.08409 (8)	0.0175 (6)
O34	0.3802 (3)	0.3124 (3)	0.07805 (8)	0.0131 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ca1	0.0152 (4)	0.0114 (3)	0.0108 (3)	0.0074 (3)	−0.0011 (3)	−0.0027 (3)
Ca2	0.0090 (4)	0.0093 (3)	0.0077 (3)	0.0046 (3)	0.0001 (3)	−0.0009 (2)
Ca3	0.0087 (3)	0.0091 (3)	0.0084 (3)	0.0039 (3)	0.0008 (3)	0.0019 (3)
Ca5	0.0141 (3)	0.0141 (3)	0.0082 (5)	0.00705 (17)	0.000	0.000
K1	0.0234 (6)	0.0234 (6)	0.0305 (9)	0.0117 (3)	0.000	0.000
P1	0.0055 (4)	0.0055 (4)	0.0104 (7)	0.0028 (2)	0.000	0.000
P2	0.0091 (4)	0.0080 (4)	0.0083 (4)	0.0047 (3)	0.0010 (3)	0.0007 (3)
P3	0.0079 (4)	0.0080 (4)	0.0073 (4)	0.0043 (3)	−0.0003 (3)	−0.0008 (3)
O11	0.0113 (14)	0.0113 (14)	0.012 (2)	0.0057 (7)	0.000	0.000
O12	0.0150 (12)	0.0109 (12)	0.0212 (14)	0.0085 (11)	0.0061 (11)	0.0057 (11)
O21	0.0202 (15)	0.0222 (15)	0.0113 (13)	0.0121 (14)	0.0012 (11)	0.0001 (11)
O22	0.0244 (16)	0.0271 (16)	0.0128 (13)	0.0210 (14)	−0.0019 (11)	−0.0046 (11)
O23	0.0110 (13)	0.0125 (12)	0.0119 (12)	0.0056 (10)	−0.0017 (10)	−0.0013 (10)
O24	0.0077 (12)	0.0123 (14)	0.0243 (15)	0.0034 (11)	0.0010 (11)	0.0040 (11)
O31	0.0105 (13)	0.0098 (13)	0.0204 (15)	0.0056 (11)	0.0039 (10)	−0.0020 (10)
O32	0.0160 (13)	0.0119 (13)	0.0082 (12)	0.0077 (11)	−0.0006 (10)	−0.0020 (9)
O33	0.0120 (14)	0.0246 (15)	0.0132 (13)	0.0070 (12)	−0.0033 (10)	−0.0003 (11)
O34	0.0177 (13)	0.0082 (12)	0.0112 (12)	0.0049 (10)	0.0019 (10)	0.0004 (9)

Geometric parameters (Å, º) top

Ca1—O23ⁱ	2.393 (3)	K1—O12	3.054 (4)
Ca1—O34	2.396 (3)	K1—O12^ix	3.054 (4)
Ca1—O11ⁱⁱ	2.4914 (16)	K1—O12ⁱ	3.054 (4)
Ca1—O32ⁱⁱⁱ	2.535 (3)	K1—P1	3.183 (3)
Ca1—O33ⁱⁱⁱ	2.558 (3)	K1—O22ⁱ	3.250 (4)
Ca1—O32	2.582 (3)	K1—O22^ix	3.250 (4)
Ca1—O22	2.597 (3)	K1—O22	3.250 (4)
Ca1—O21ⁱ	2.713 (3)	K1—P2	3.3711 (15)
Ca1—O12^iv	2.999 (4)	K1—P2^ix	3.3712 (15)
Ca1—P3	3.0302 (14)	P1—O11	1.524 (5)
Ca1—P3ⁱⁱⁱ	3.1224 (13)	P1—O12^ix	1.545 (3)
Ca1—P2ⁱ	3.1577 (13)	P1—O12	1.545 (3)
Ca2—O33ⁱⁱⁱ	2.329 (3)	P1—O12ⁱ	1.545 (3)
Ca2—O32^v	2.399 (3)	P1—Ca1^xi	3.2396 (16)
Ca2—O34	2.413 (3)	P1—Ca1^viii	3.2396 (16)
Ca2—O24^v	2.425 (3)	P1—Ca1^v	3.2397 (16)
Ca2—O24^vi	2.457 (3)	P1—Ca2ⁱ	3.5574 (8)
Ca2—O12ⁱ	2.473 (3)	P1—Ca2^ix	3.5574 (8)
Ca2—O23^vi	2.522 (3)	P2—O21	1.533 (3)
Ca2—O22^v	2.986 (4)	P2—O22	1.531 (3)
Ca2—P2^vi	3.1024 (12)	P2—O23	1.546 (3)
Ca2—P2^v	3.2984 (13)	P2—O24	1.545 (3)
Ca2—Ca3ⁱ	3.5417 (10)	P2—Ca2^xii	3.1024 (12)
Ca2—P1	3.5574 (8)	P2—Ca1^ix	3.1577 (13)
Ca3—O23^vi	2.361 (3)	P2—Ca2ⁱⁱ	3.2983 (13)
Ca3—O12	2.390 (3)	P3—O31	1.538 (3)
Ca3—O31	2.393 (3)	P3—O32	1.531 (3)
Ca3—O21	2.405 (3)	P3—O33	1.530 (3)
Ca3—O31^vii	2.435 (3)	P3—O34	1.536 (3)
Ca3—O22^viii	2.440 (3)	P3—Ca1^xiii	3.1224 (13)
Ca3—O34	2.731 (3)	P3—Ca3^x	3.1703 (14)
Ca3—O33^vii	2.762 (3)	O11—Ca1^xi	2.4914 (16)
Ca3—P3	3.1451 (13)	O11—Ca1^viii	2.4914 (16)
Ca3—P3^vii	3.1701 (14)	O11—Ca1^v	2.4915 (16)
Ca3—Ca2^ix	3.5417 (10)	O12—Ca2^ix	2.473 (3)
Ca3—Ca5	3.5474 (13)	O12—Ca1^viii	2.999 (4)
Ca5—O24^vii	2.239 (4)	O21—Ca1^ix	2.713 (3)
Ca5—O24	2.239 (4)	O22—Ca3^iv	2.440 (3)
Ca5—O24^x	2.239 (4)	O22—Ca2ⁱⁱ	2.986 (4)
Ca5—O31	2.267 (4)	O23—Ca3^xii	2.361 (3)
Ca5—O31^vii	2.267 (4)	O23—Ca1^ix	2.393 (3)
Ca5—O31^x	2.267 (4)	O23—Ca2^xii	2.522 (3)
Ca5—P3^x	3.3585 (12)	O24—Ca2ⁱⁱ	2.425 (3)
Ca5—P3^vii	3.3585 (12)	O24—Ca2^xii	2.457 (3)
Ca5—P3	3.3586 (12)	O31—Ca3^x	2.435 (3)
Ca5—P2^vii	3.4082 (12)	O32—Ca2ⁱⁱ	2.399 (3)
Ca5—P2	3.4083 (12)	O32—Ca1^xiii	2.536 (3)
Ca5—P2^x	3.4083 (12)	O33—Ca2^xiii	2.329 (3)
K1—O21	2.641 (3)	O33—Ca1^xiii	2.558 (3)
K1—O21^ix	2.641 (3)	O33—Ca3^x	2.762 (3)
K1—O21ⁱ	2.641 (3)

O23ⁱ—Ca1—O34	147.83 (11)	O21ⁱ—K1—O12	116.25 (11)
O23ⁱ—Ca1—O11ⁱⁱ	106.89 (13)	O21—K1—O12^ix	116.24 (11)
O34—Ca1—O11ⁱⁱ	104.73 (12)	O21^ix—K1—O12^ix	69.06 (9)
O23ⁱ—Ca1—O32ⁱⁱⁱ	74.37 (10)	O21ⁱ—K1—O12^ix	102.30 (10)
O34—Ca1—O32ⁱⁱⁱ	124.88 (11)	O12—K1—O12^ix	48.97 (9)
O11ⁱⁱ—Ca1—O32ⁱⁱⁱ	66.49 (7)	O21—K1—O12ⁱ	102.29 (10)
O23ⁱ—Ca1—O33ⁱⁱⁱ	114.57 (10)	O21^ix—K1—O12ⁱ	116.25 (11)
O34—Ca1—O33ⁱⁱⁱ	68.83 (11)	O21ⁱ—K1—O12ⁱ	69.06 (9)
O11ⁱⁱ—Ca1—O33ⁱⁱⁱ	93.46 (13)	O12—K1—O12ⁱ	48.97 (9)
O32ⁱⁱⁱ—Ca1—O33ⁱⁱⁱ	58.23 (9)	O12^ix—K1—O12ⁱ	48.97 (9)
O23ⁱ—Ca1—O32	130.93 (11)	O21—K1—P1	96.49 (9)
O34—Ca1—O32	59.54 (9)	O21^ix—K1—P1	96.49 (9)
O11ⁱⁱ—Ca1—O32	65.78 (7)	O21ⁱ—K1—P1	96.49 (9)
O32ⁱⁱⁱ—Ca1—O32	130.90 (12)	O21—K1—O22ⁱ	126.22 (12)
O33ⁱⁱⁱ—Ca1—O32	114.29 (11)	O21^ix—K1—O22ⁱ	80.06 (10)
O23ⁱ—Ca1—O22	67.81 (10)	O21ⁱ—K1—O22ⁱ	49.40 (9)
O34—Ca1—O22	92.66 (10)	O12—K1—O22ⁱ	161.51 (9)
O11ⁱⁱ—Ca1—O22	116.91 (12)	O12^ix—K1—O22ⁱ	117.52 (8)
O32ⁱⁱⁱ—Ca1—O22	141.29 (11)	O12ⁱ—K1—O22ⁱ	113.33 (8)
O33ⁱⁱⁱ—Ca1—O22	148.07 (13)	P1—K1—O22ⁱ	133.30 (6)
O32—Ca1—O22	73.46 (10)	O21—K1—O22^ix	80.06 (10)
O23ⁱ—Ca1—O21ⁱ	57.22 (9)	O21^ix—K1—O22^ix	49.40 (9)
O34—Ca1—O21ⁱ	100.33 (10)	O21ⁱ—K1—O22^ix	126.21 (12)
O11ⁱⁱ—Ca1—O21ⁱ	140.24 (7)	O12—K1—O22^ix	117.52 (8)
O32ⁱⁱⁱ—Ca1—O21ⁱ	73.90 (9)	O12^ix—K1—O22^ix	113.34 (8)
O33ⁱⁱⁱ—Ca1—O21ⁱ	67.55 (10)	O12ⁱ—K1—O22^ix	161.51 (9)
O32—Ca1—O21ⁱ	153.48 (11)	P1—K1—O22^ix	133.30 (6)
O22—Ca1—O21ⁱ	91.89 (11)	O22ⁱ—K1—O22^ix	78.14 (9)
O23ⁱ—Ca1—O12^iv	71.37 (10)	O21—K1—O22	49.40 (9)
O34—Ca1—O12^iv	125.96 (9)	O21^ix—K1—O22	126.21 (12)
O11ⁱⁱ—Ca1—O12^iv	53.14 (12)	O21ⁱ—K1—O22	80.06 (10)
O32ⁱⁱⁱ—Ca1—O12^iv	93.25 (9)	O12—K1—O22	113.34 (8)
O33ⁱⁱⁱ—Ca1—O12^iv	144.46 (9)	O12^ix—K1—O22	161.51 (9)
O32—Ca1—O12^iv	66.60 (9)	O12ⁱ—K1—O22	117.52 (8)
O22—Ca1—O12^iv	67.46 (10)	P1—K1—O22	133.30 (6)
O21ⁱ—Ca1—O12^iv	128.59 (10)	O22ⁱ—K1—O22	78.14 (10)
O23ⁱ—Ca1—P3	154.82 (8)	O22^ix—K1—O22	78.14 (10)
O11ⁱⁱ—Ca1—P3	80.96 (7)	O21—K1—P2	26.11 (7)
O32ⁱⁱⁱ—Ca1—P3	129.60 (8)	O21^ix—K1—P2	116.64 (9)
O33ⁱⁱⁱ—Ca1—P3	88.18 (8)	O21ⁱ—K1—P2	105.72 (8)
O22—Ca1—P3	87.22 (7)	O12—K1—P2	95.07 (6)
O21ⁱ—Ca1—P3	130.07 (8)	O12^ix—K1—P2	141.99 (7)
O12^iv—Ca1—P3	96.78 (7)	O12ⁱ—K1—P2	120.74 (7)
O23ⁱ—Ca1—P3ⁱⁱⁱ	94.55 (7)	P1—K1—P2	121.78 (4)
O34—Ca1—P3ⁱⁱⁱ	97.03 (9)	O22ⁱ—K1—P2	100.24 (8)
O11ⁱⁱ—Ca1—P3ⁱⁱⁱ	79.11 (7)	O22^ix—K1—P2	68.43 (7)
O32—Ca1—P3ⁱⁱⁱ	127.93 (8)	O22—K1—P2	26.65 (6)
O22—Ca1—P3ⁱⁱⁱ	158.46 (8)	O21—K1—P2^ix	105.72 (8)
O21ⁱ—Ca1—P3ⁱⁱⁱ	67.50 (7)	O21^ix—K1—P2^ix	26.11 (7)
O12^iv—Ca1—P3ⁱⁱⁱ	120.01 (6)	O21ⁱ—K1—P2^ix	116.64 (9)
P3—Ca1—P3ⁱⁱⁱ	110.53 (5)	O12—K1—P2^ix	120.74 (7)
O34—Ca1—P2ⁱ	126.91 (8)	O12^ix—K1—P2^ix	95.07 (6)
O11ⁱⁱ—Ca1—P2ⁱ	125.58 (8)	O12ⁱ—K1—P2^ix	141.99 (7)
O32ⁱⁱⁱ—Ca1—P2ⁱ	70.20 (7)	P1—K1—P2^ix	121.78 (4)
O33ⁱⁱⁱ—Ca1—P2ⁱ	90.50 (8)	O22ⁱ—K1—P2^ix	68.43 (7)
O32—Ca1—P2ⁱ	153.15 (8)	O22^ix—K1—P2^ix	26.65 (6)
O22—Ca1—P2ⁱ	80.00 (8)	O22—K1—P2^ix	100.24 (8)
O12^iv—Ca1—P2ⁱ	99.59 (7)	P2—K1—P2^ix	94.82 (5)
P3—Ca1—P2ⁱ	153.45 (4)	O11—P1—O12^ix	108.94 (13)
P3ⁱⁱⁱ—Ca1—P2ⁱ	78.79 (3)	O11—P1—O12	108.95 (13)
O33ⁱⁱⁱ—Ca2—O32^v	141.82 (11)	O12^ix—P1—O12	109.99 (13)
O33ⁱⁱⁱ—Ca2—O34	72.43 (11)	O11—P1—O12ⁱ	108.94 (13)
O32^v—Ca2—O34	140.90 (10)	O12^ix—P1—O12ⁱ	109.99 (13)
O33ⁱⁱⁱ—Ca2—O24^v	79.91 (11)	O12—P1—O12ⁱ	109.99 (13)
O32^v—Ca2—O24^v	79.72 (12)	O11—P1—K1	180.0
O34—Ca2—O24^v	135.89 (11)	O12^ix—P1—K1	71.06 (13)
O33ⁱⁱⁱ—Ca2—O24^vi	122.01 (12)	O12—P1—K1	71.05 (13)
O32^v—Ca2—O24^vi	81.65 (11)	O12ⁱ—P1—K1	71.06 (13)
O34—Ca2—O24^vi	93.32 (11)	O11—P1—Ca1^xi	47.97 (3)
O24^v—Ca2—O24^vi	72.98 (16)	O12^ix—P1—Ca1^xi	67.16 (13)
O33ⁱⁱⁱ—Ca2—O12ⁱ	85.93 (11)	O12—P1—Ca1^xi	102.22 (12)
O32^v—Ca2—O12ⁱ	78.51 (11)	O12ⁱ—P1—Ca1^xi	145.96 (13)
O34—Ca2—O12ⁱ	89.24 (11)	K1—P1—Ca1^xi	132.03 (3)
O24^v—Ca2—O12ⁱ	122.73 (11)	O11—P1—Ca1^viii	47.97 (3)
O24^vi—Ca2—O12ⁱ	151.35 (11)	O12^ix—P1—Ca1^viii	145.96 (13)
O33ⁱⁱⁱ—Ca2—O23^vi	142.32 (13)	O12—P1—Ca1^viii	67.16 (13)
O32^v—Ca2—O23^vi	74.50 (10)	O12ⁱ—P1—Ca1^viii	102.22 (12)
O34—Ca2—O23^vi	69.97 (10)	Ca1^xi—P1—Ca1^viii	80.08 (4)
O24^v—Ca2—O23^vi	127.52 (12)	O11—P1—Ca1^v	47.97 (3)
O24^vi—Ca2—O23^vi	58.73 (10)	O12^ix—P1—Ca1^v	102.22 (12)
O12ⁱ—Ca2—O23^vi	95.85 (9)	O12—P1—Ca1^v	145.96 (13)
O33ⁱⁱⁱ—Ca2—O22^v	72.65 (10)	O12ⁱ—P1—Ca1^v	67.16 (13)
O32^v—Ca2—O22^v	69.24 (10)	K1—P1—Ca1^v	132.03 (3)
O34—Ca2—O22^v	139.85 (11)	Ca1^xi—P1—Ca1^v	80.08 (4)
O24^v—Ca2—O22^v	53.66 (9)	Ca1^viii—P1—Ca1^v	80.08 (4)
O24^vi—Ca2—O22^v	122.03 (11)	O11—P1—Ca2ⁱ	91.63 (3)
O12ⁱ—Ca2—O22^v	69.12 (9)	O12—P1—Ca2ⁱ	145.57 (13)
O23^vi—Ca2—O22^v	142.75 (11)	O12ⁱ—P1—Ca2ⁱ	87.67 (12)
O33ⁱⁱⁱ—Ca2—P2^vi	142.49 (9)	K1—P1—Ca2ⁱ	88.37 (3)
O32^v—Ca2—P2^vi	72.79 (7)	Ca1^xi—P1—Ca2ⁱ	71.02 (2)
O34—Ca2—P2^vi	83.90 (7)	Ca1^viii—P1—Ca2ⁱ	139.54 (6)
O24^v—Ca2—P2^vi	99.07 (9)	Ca1^v—P1—Ca2ⁱ	67.75 (2)
O24^vi—Ca2—P2^vi	29.45 (7)	O11—P1—Ca2	91.63 (3)
O12ⁱ—Ca2—P2^vi	123.18 (8)	O12^ix—P1—Ca2	145.57 (13)
O23^vi—Ca2—P2^vi	29.68 (7)	O12—P1—Ca2	87.67 (12)
O22^v—Ca2—P2^vi	136.24 (8)	K1—P1—Ca2	88.37 (3)
O33ⁱⁱⁱ—Ca2—P2^v	74.25 (8)	Ca1^xi—P1—Ca2	139.54 (6)
O32^v—Ca2—P2^v	73.27 (8)	Ca1^viii—P1—Ca2	67.75 (2)
O34—Ca2—P2^v	145.60 (8)	Ca1^v—P1—Ca2	71.02 (2)
O24^vi—Ca2—P2^v	97.11 (9)	Ca2ⁱ—P1—Ca2	119.920 (4)
O12ⁱ—Ca2—P2^v	96.74 (8)	O11—P1—Ca2^ix	91.63 (3)
O23^vi—Ca2—P2^v	142.11 (9)	O12^ix—P1—Ca2^ix	87.67 (12)
P2^vi—Ca2—P2^v	119.30 (5)	O12ⁱ—P1—Ca2^ix	145.58 (13)
O33ⁱⁱⁱ—Ca2—Ca3ⁱ	51.18 (9)	K1—P1—Ca2^ix	88.37 (3)
O32^v—Ca2—Ca3ⁱ	96.78 (7)	Ca1^xi—P1—Ca2^ix	67.75 (2)
O34—Ca2—Ca3ⁱ	98.60 (7)	Ca1^viii—P1—Ca2^ix	71.02 (2)
O24^v—Ca2—Ca3ⁱ	89.54 (8)	Ca1^v—P1—Ca2^ix	139.54 (6)
O24^vi—Ca2—Ca3ⁱ	162.47 (8)	Ca2ⁱ—P1—Ca2^ix	119.921 (3)
O23^vi—Ca2—Ca3ⁱ	137.82 (7)	Ca2—P1—Ca2^ix	119.920 (3)
P2^vi—Ca2—Ca3ⁱ	164.86 (3)	O22—P2—O21	110.87 (18)
P2^v—Ca2—Ca3ⁱ	65.94 (3)	O22—P2—O24	108.32 (19)
O33ⁱⁱⁱ—Ca2—P1	105.98 (9)	O21—P2—O24	112.36 (19)
O32^v—Ca2—P1	67.13 (8)	O22—P2—O23	114.60 (17)
O34—Ca2—P1	88.30 (8)	O21—P2—O23	106.16 (17)
O24^v—Ca2—P1	132.82 (8)	O24—P2—O23	104.44 (17)
O24^vi—Ca2—P1	130.09 (8)	O22—P2—Ca2^xii	134.66 (12)
O23^vi—Ca2—P1	75.45 (7)	O21—P2—Ca2^xii	114.42 (13)
O22^v—Ca2—P1	82.81 (6)	O24—P2—Ca2^xii	51.45 (12)
P2^vi—Ca2—P1	101.86 (3)	O23—P2—Ca2^xii	53.89 (11)
P2^v—Ca2—P1	109.01 (3)	O22—P2—Ca1^ix	134.03 (14)
Ca3ⁱ—Ca2—P1	63.46 (2)	O21—P2—Ca1^ix	59.19 (13)
O23^vi—Ca3—O12	84.15 (12)	O24—P2—Ca1^ix	116.91 (12)
O23^vi—Ca3—O31	81.69 (11)	O23—P2—Ca1^ix	47.18 (11)
O12—Ca3—O31	151.13 (10)	Ca2^xii—P2—Ca1^ix	74.69 (3)
O23^vi—Ca3—O21	140.71 (11)	O22—P2—Ca2ⁱⁱ	64.77 (14)
O12—Ca3—O21	85.21 (12)	O21—P2—Ca2ⁱⁱ	129.65 (13)
O31—Ca3—O21	90.00 (12)	O23—P2—Ca2ⁱⁱ	121.44 (11)
O23^vi—Ca3—O31^vii	129.47 (11)	Ca2^xii—P2—Ca2ⁱⁱ	84.48 (4)
O12—Ca3—O31^vii	134.81 (10)	Ca1^ix—P2—Ca2ⁱⁱ	158.85 (4)
O31—Ca3—O31^vii	72.30 (15)	O22—P2—K1	72.24 (14)
O21—Ca3—O31^vii	82.76 (11)	O21—P2—K1	49.32 (13)
O23^vi—Ca3—O22^viii	71.01 (11)	O24—P2—K1	156.24 (14)
O12—Ca3—O22^viii	80.65 (11)	O23—P2—K1	96.31 (12)
O31—Ca3—O22^viii	117.67 (12)	Ca2^xii—P2—K1	144.10 (4)
O21—Ca3—O22^viii	143.48 (12)	Ca1^ix—P2—K1	69.80 (3)
O31^vii—Ca3—O22^viii	83.74 (11)	Ca2ⁱⁱ—P2—K1	131.25 (4)
O23^vi—Ca3—O34	67.12 (9)	O22—P2—Ca5	120.37 (14)
O12—Ca3—O34	93.77 (9)	O21—P2—Ca5	81.07 (13)
O31—Ca3—O34	57.51 (9)	O23—P2—Ca5	117.09 (12)
O21—Ca3—O34	76.02 (11)	Ca2^xii—P2—Ca5	66.13 (3)
O31^vii—Ca3—O34	124.71 (11)	Ca1^ix—P2—Ca5	103.07 (3)
O22^viii—Ca3—O34	138.10 (12)	Ca2ⁱⁱ—P2—Ca5	64.12 (3)
O23^vi—Ca3—O33^vii	144.28 (11)	K1—P2—Ca5	127.03 (6)
O12—Ca3—O33^vii	78.58 (10)	O33—P3—O32	108.17 (17)
O31—Ca3—O33^vii	125.84 (11)	O33—P3—O34	113.87 (17)
O21—Ca3—O33^vii	68.79 (10)	O32—P3—O34	107.76 (16)
O31^vii—Ca3—O33^vii	56.45 (10)	O33—P3—O31	107.52 (19)
O22^viii—Ca3—O33^vii	75.46 (10)	O32—P3—O31	111.88 (18)
O34—Ca3—O33^vii	144.43 (11)	O34—P3—O31	107.73 (17)
O23^vi—Ca3—P3	73.36 (7)	O33—P3—Ca1	114.71 (14)
O12—Ca3—P3	122.99 (8)	O32—P3—Ca1	58.43 (11)
O31—Ca3—P3	28.32 (7)	O34—P3—Ca1	51.44 (11)
O21—Ca3—P3	81.24 (9)	O31—P3—Ca1	137.60 (13)
O31^vii—Ca3—P3	97.90 (8)	O33—P3—Ca1^xiii	54.51 (12)
O22^viii—Ca3—P3	134.29 (10)	O32—P3—Ca1^xiii	53.67 (12)
O33^vii—Ca3—P3	141.84 (8)	O34—P3—Ca1^xiii	128.03 (12)
O23^vi—Ca3—P3^vii	148.98 (8)	O31—P3—Ca1^xiii	124.22 (12)
O12—Ca3—P3^vii	107.37 (8)	Ca1—P3—Ca1^xiii	85.28 (4)
O31—Ca3—P3^vii	97.58 (8)	O33—P3—Ca3	128.36 (12)
O21—Ca3—P3^vii	70.04 (8)	O32—P3—Ca3	122.74 (13)
O31^vii—Ca3—P3^vii	28.15 (7)	O34—P3—Ca3	60.25 (11)
O22^viii—Ca3—P3^vii	82.34 (8)	O31—P3—Ca3	47.56 (11)
O34—Ca3—P3^vii	137.77 (8)	Ca1—P3—Ca3	99.67 (3)
O33^vii—Ca3—P3^vii	28.85 (7)	Ca1^xiii—P3—Ca3	170.91 (5)
P3—Ca3—P3^vii	118.84 (5)	O33—P3—Ca3^x	60.58 (13)
O23^vi—Ca3—Ca2^ix	107.20 (8)	O32—P3—Ca3^x	115.06 (11)
O31—Ca3—Ca2^ix	164.58 (8)	O34—P3—Ca3^x	136.32 (12)
O21—Ca3—Ca2^ix	90.55 (8)	O31—P3—Ca3^x	48.32 (12)
O31^vii—Ca3—Ca2^ix	92.48 (8)	Ca1—P3—Ca3^x	171.44 (5)
O22^viii—Ca3—Ca2^ix	56.34 (9)	Ca1^xiii—P3—Ca3^x	86.24 (3)
O34—Ca3—Ca2^ix	137.29 (6)	Ca3—P3—Ca3^x	88.59 (4)
P3—Ca3—Ca2^ix	165.81 (4)	O33—P3—Ca5	122.73 (13)
P3^vii—Ca3—Ca2^ix	68.21 (3)	O32—P3—Ca5	77.38 (12)
O23^vi—Ca3—Ca5	118.91 (8)	O34—P3—Ca5	118.14 (12)
O12—Ca3—Ca5	153.98 (9)	Ca1—P3—Ca5	115.54 (5)
O21—Ca3—Ca5	69.33 (8)	Ca1^xiii—P3—Ca5	105.00 (4)
O22^viii—Ca3—Ca5	116.70 (8)	Ca3—P3—Ca5	66.02 (3)
O34—Ca3—Ca5	85.45 (6)	Ca3^x—P3—Ca5	65.75 (3)
O33^vii—Ca3—Ca5	86.97 (7)	P1—O11—Ca1^xi	105.01 (12)
P3—Ca3—Ca5	59.89 (2)	P1—O11—Ca1^viii	105.01 (12)
P3^vii—Ca3—Ca5	59.68 (3)	Ca1^xi—O11—Ca1^viii	113.54 (10)
Ca2^ix—Ca3—Ca5	127.75 (3)	P1—O11—Ca1^v	105.01 (12)
O24^vii—Ca5—O24	80.86 (14)	Ca1^xi—O11—Ca1^v	113.54 (10)
O24^vii—Ca5—O24^x	80.86 (14)	Ca1^viii—O11—Ca1^v	113.54 (10)
O24—Ca5—O24^x	80.86 (14)	P1—O12—Ca3	142.21 (18)
O24^vii—Ca5—O31	176.36 (13)	P1—O12—Ca2^ix	122.88 (17)
O24—Ca5—O31	98.69 (10)	Ca3—O12—Ca2^ix	93.46 (9)
O24^x—Ca5—O31	102.65 (10)	P1—O12—Ca1^viii	84.49 (14)
O24^vii—Ca5—O31^vii	98.69 (10)	Ca3—O12—Ca1^viii	84.13 (10)
O24—Ca5—O31^vii	102.66 (10)	Ca2^ix—O12—Ca1^viii	92.08 (10)
O24^x—Ca5—O31^vii	176.36 (13)	P1—O12—K1	80.35 (13)
O31—Ca5—O31^vii	77.86 (13)	Ca3—O12—K1	93.28 (11)
O24^vii—Ca5—O31^x	102.66 (10)	Ca2^ix—O12—K1	116.33 (13)
O24—Ca5—O31^x	176.36 (13)	Ca1^viii—O12—K1	151.59 (11)
O24^x—Ca5—O31^x	98.69 (10)	P2—O21—Ca3	141.34 (19)
O31—Ca5—O31^x	77.86 (13)	P2—O21—K1	104.57 (17)
O31^vii—Ca5—O31^x	77.85 (13)	Ca3—O21—K1	104.19 (13)
O24^vii—Ca5—P3^x	85.72 (8)	P2—O21—Ca1^ix	91.78 (15)
O24—Ca5—P3^x	159.09 (11)	Ca3—O21—Ca1^ix	114.23 (13)
O24^x—Ca5—P3^x	81.24 (8)	K1—O21—Ca1^ix	88.58 (10)
O31—Ca5—P3^x	95.69 (9)	P2—O22—Ca3^iv	138.58 (18)
O31^vii—Ca5—P3^x	95.13 (9)	P2—O22—Ca1	127.37 (17)
O24^vii—Ca5—P3^vii	81.24 (8)	Ca3^iv—O22—Ca1	92.46 (10)
O24—Ca5—P3^vii	85.72 (8)	P2—O22—Ca2ⁱⁱ	87.61 (15)
O24^x—Ca5—P3^vii	159.09 (11)	Ca3^iv—O22—Ca2ⁱⁱ	80.82 (10)
O31—Ca5—P3^vii	95.13 (9)	Ca1—O22—Ca2ⁱⁱ	89.96 (10)
O31^x—Ca5—P3^vii	95.69 (9)	P2—O22—K1	81.10 (13)
P3^x—Ca5—P3^vii	108.08 (3)	Ca3^iv—O22—K1	122.65 (12)
O24^vii—Ca5—P3	159.09 (11)	Ca1—O22—K1	78.65 (9)
O24—Ca5—P3	81.23 (8)	Ca2ⁱⁱ—O22—K1	153.90 (12)
O24^x—Ca5—P3	85.71 (8)	P2—O23—Ca3^xii	142.60 (17)
O31^vii—Ca5—P3	95.69 (9)	P2—O23—Ca1^ix	104.54 (14)
O31^x—Ca5—P3	95.13 (9)	Ca3^xii—O23—Ca1^ix	99.91 (11)
P3^x—Ca5—P3	108.07 (3)	P2—O23—Ca2^xii	96.44 (14)
P3^vii—Ca5—P3	108.07 (3)	Ca3^xii—O23—Ca2^xii	106.16 (12)
O24—Ca5—P2^vii	98.65 (9)	Ca1^ix—O23—Ca2^xii	101.16 (11)
O24^x—Ca5—P2^vii	94.70 (9)	P2—O24—Ca5	127.6 (2)
O31—Ca5—P2^vii	157.15 (10)	P2—O24—Ca2ⁱⁱ	110.38 (17)
O31^vii—Ca5—P2^vii	83.91 (7)	Ca5—O24—Ca2ⁱⁱ	99.48 (11)
O31^x—Ca5—P2^vii	84.98 (7)	P2—O24—Ca2^xii	99.10 (14)
P3^x—Ca5—P2^vii	72.18 (3)	Ca5—O24—Ca2^xii	98.54 (12)
P3^vii—Ca5—P2^vii	71.48 (3)	Ca2ⁱⁱ—O24—Ca2^xii	123.71 (16)
P3—Ca5—P2^vii	179.55 (5)	P3—O31—Ca5	122.76 (18)
O24^vii—Ca5—P2	94.70 (9)	P3—O31—Ca3	104.13 (14)
O24^x—Ca5—P2	98.65 (9)	Ca5—O31—Ca3	99.11 (12)
O31—Ca5—P2	83.90 (7)	P3—O31—Ca3^x	103.53 (15)
O31^vii—Ca5—P2	84.98 (7)	Ca5—O31—Ca3^x	97.89 (11)
O31^x—Ca5—P2	157.14 (10)	Ca3—O31—Ca3^x	131.95 (15)
P3^x—Ca5—P2	179.54 (5)	P3—O32—Ca2ⁱⁱ	150.17 (19)
P3^vii—Ca5—P2	72.17 (3)	P3—O32—Ca1^xiii	97.23 (14)
P3—Ca5—P2	71.47 (3)	Ca2ⁱⁱ—O32—Ca1^xiii	100.59 (11)
P2^vii—Ca5—P2	108.28 (3)	P3—O32—Ca1	91.24 (13)
O24^vii—Ca5—P2^x	98.65 (9)	Ca2ⁱⁱ—O32—Ca1	105.10 (11)
O24—Ca5—P2^x	94.70 (9)	Ca1^xiii—O32—Ca1	109.06 (12)
O31—Ca5—P2^x	84.98 (7)	P3—O33—Ca2^xiii	155.63 (19)
O31^vii—Ca5—P2^x	157.14 (10)	P3—O33—Ca1^xiii	96.36 (14)
O31^x—Ca5—P2^x	83.90 (7)	Ca2^xiii—O33—Ca1^xiii	107.30 (12)
P3^x—Ca5—P2^x	71.47 (3)	P3—O33—Ca3^x	90.57 (15)
P3^vii—Ca5—P2^x	179.55 (5)	Ca2^xiii—O33—Ca3^x	87.73 (11)
P3—Ca5—P2^x	72.17 (3)	Ca1^xiii—O33—Ca3^x	107.86 (12)
P2^vii—Ca5—P2^x	108.27 (3)	P3—O34—Ca1	98.48 (14)
P2—Ca5—P2^x	108.28 (3)	P3—O34—Ca2	128.31 (17)
O21—K1—O21^ix	118.74 (3)	Ca1—O34—Ca2	109.98 (11)
O21—K1—O21ⁱ	118.74 (3)	P3—O34—Ca3	90.53 (13)
O21^ix—K1—O21ⁱ	118.74 (3)	Ca1—O34—Ca3	133.95 (13)
O21—K1—O12	69.05 (9)	Ca2—O34—Ca3	98.59 (10)
O21^ix—K1—O12	102.30 (10)

Symmetry codes: (i) −x+y, −x, z; (ii) −x+y+2/3, y+1/3, z−1/6; (iii) −y+1, x−y, z; (iv) −y+2/3, −x+1/3, z−1/6; (v) −x+y+1/3, y−1/3, z+1/6; (vi) x+1/3, x−y+2/3, z+1/6; (vii) −x+y, −x+1, z; (viii) −y+1/3, −x+2/3, z+1/6; (ix) −y, x−y, z; (x) −y+1, x−y+1, z; (xi) x−2/3, x−y−1/3, z+1/6; (xii) x−1/3, x−y+1/3, z−1/6; (xiii) −x+y+1, −x+1, z.

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