Two metal–organic frameworks based on Sr²⁺ and 1,2,4,5-tetra­kis­(4-carb­oxy­phen­yl)benzene linkers

Two structurally different metal–organic frameworks based on Sr²⁺ ions and 1,2,4,5-tetra­kis­(4-carb­oxy­phen­yl)benzene linkers have been synthesized solvothermally in different solvent systems, viz. poly[[μ₁₂-4,4′,4′′,4′′′-(benzene-1,2,4,5-tetra­yl)tetra­benzoato](di­methyl­formamide)­distrontium(II)], [Sr₂(C₃₄H₁₈O₈)(C₃H₇NO)₂]_n, and poly[tetra­aqua­[μ₂-4,5-bis­(4-carb­oxy­phen­yl)-4,4′-(benzene-1,2-di­yl)dibenzoato]tris­trontium(II)], [Sr₃(C₃₄H₂₀O₈)₂(H₂O)₄]. The differences are noted between the crystal structures and coordination modes of these two MOFs, which are responsible for their semiconductor properties, where structural control over the bandgap is desirable.

Key indicators

Structure: MOF1

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.033
• wR factor = 0.113
• Data-to-parameter ratio = 21.9

Structure: MOF2

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.030
• wR factor = 0.085
• Data-to-parameter ratio = 25.6

checkCIF/PLATON results

No syntax errors found



Datablock: MOF1



Alert level C
PLAT048_ALERT_1_C MoietyFormula Not Given (or Incomplete) ........     Please Check
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.9 Ratio
PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.3 Ratio
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.075 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
PLAT977_ALERT_2_C Check Negative Difference Density on H3               -0.83 eA-3

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       2.00 Check
PLAT343_ALERT_2_G Unusual sp?      Angle Range in Main Residue for         C3 Check
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.15 Ratio
PLAT804_ALERT_5_G Number of ARU-Code Packing Problem(s) in PLATON           9 Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         18 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         14 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 ALERT level G = General information/check it is not something unexpected

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




Datablock: MOF2



Alert level B
PLAT420_ALERT_2_B D-H Bond Without Acceptor  O8       --H8A      .     Please Check

Author Response: O8 is close to solvent chanels in the MOF

Alert level C
PLAT213_ALERT_2_C Atom O2              has ADP max/min Ratio .....        3.8 prolat
PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        4.3 Ratio
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         16 Report
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          1 Report
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Structure ........          ! Info
PLAT774_ALERT_1_G Check   X-Y Bond in CIF: Sr2      --Sr2       ..       4.41 Ang.
PLAT868_ALERT_4_G ALERTS Due to the Use of _smtbx_masks Suppressed          ! Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         70 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...         14 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         18 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   9 ALERT level G = General information/check it is not something unexpected

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

---

Computing details

For both structures, data collection: APEX3 (Bruker, 2017); cell refinement: SAINT (Bruker, 2017); data reduction: SAINT Bruker, 2017); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b). Molecular graphics: Mercury (Macrae et al., 2020) for MOF1; OLEX2 (Dolomanov et al., 2009) for MOF2. For both structures, software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Poly[[µ₁₂-4,4',4'',4'''-(benzene-1,2,4,5-tetrayl)tetrabenzoato](dimethylformamide)distrontium(II)] (MOF1)

Crystal data

[Sr2(C34H18O8)(C3H7NO)2]	F(000) = 884
Mr = 875.92	Dx = 1.634 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 5.9350 (2) Å	Cell parameters from 9912 reflections
b = 18.6130 (8) Å	θ = 2.5–30.3°
c = 16.1256 (7) Å	µ = 3.06 mm^−1
β = 91.853 (2)°	T = 173 K
V = 1780.43 (12) Å^3	Needle, colourless
Z = 2	0.41 × 0.12 × 0.10 mm

Data collection

Bruker D8 VENTURE diffractometer	5387 independent reflections
Radiation source: microfocus sealed tube, sealed tube	4453 reflections with I > 2σ(I)
Multilayer mirror monochromator	Rint = 0.092
Detector resolution: 10.4167 pixels mm^-1	θmax = 30.4°, θmin = 2.5°
ω and φ scans, narrow frame width, shutterless	h = −8→8
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	k = −26→26
Tmin = 0.63, Tmax = 0.75	l = −22→22
91152 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.113	H-atom parameters constrained
S = 0.87	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
5387 reflections	(Δ/σ)max = 0.002
246 parameters	Δρmax = 0.94 e Å^−3
0 restraints	Δρmin = −0.79 e Å^−3

Special details

Experimental. Crystal suitable for X–ray structure determination was selected under the polarizing microscope, covered with Paratone oil and mounted on a goniometer head using Mitegen cryoloop. Experiment was performed at the low temperature. QUINN software was used to calculate optimal data collection strategy. Data were collected till resolution of 0.71 A and were truncated with XPREP till actual observed resolution.

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

Refinement. The systematic absences in the diffraction data were consistent for the stated space group. The position of almost all non—hydrogen atoms were found by direct methods. The remaining atoms were located in an alternating series of least–squares cycles on difference Fourier map.

All non–hydrogen atoms were refined in full–matrix anisotropic approximation. All hydrogen atoms were placed in the structure factor calculation at idealized positions and were allowed to ride on the neighboring atoms with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A–warnings (if any) were addressed on the very top of this file.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Sr1	1.26769 (3)	0.02155 (2)	0.57357 (2)	0.00827 (8)
O1	−0.0949 (3)	0.55858 (9)	0.06890 (10)	0.0112 (3)
O2	−0.4151 (3)	0.55104 (9)	0.13843 (10)	0.0136 (3)
O3	0.6267 (2)	0.07945 (8)	0.52809 (10)	0.0109 (3)
O4	0.9519 (3)	0.10863 (9)	0.59477 (11)	0.0134 (3)
O5	1.3861 (3)	0.09879 (10)	0.70033 (12)	0.0221 (4)
N1	1.3944 (4)	0.20500 (12)	0.76924 (15)	0.0237 (5)
C1	−0.2063 (3)	0.55326 (11)	0.13488 (13)	0.0087 (4)
C2	−0.0700 (3)	0.54814 (12)	0.21498 (13)	0.0091 (4)
C3	0.1403 (3)	0.58190 (12)	0.22287 (13)	0.0100 (4)
H3	0.132344	0.633313	0.205003	0.012*
C4	0.2716 (3)	0.57343 (12)	0.29489 (14)	0.0104 (4)
H4	0.412954	0.597216	0.300185	0.013*
C5	0.1993 (4)	0.53065 (11)	0.35938 (14)	0.0094 (4)
C6	−0.0111 (4)	0.49740 (14)	0.35140 (14)	0.0131 (4)
H6	−0.06246	0.468151	0.395216	0.016*
C7	−0.1471 (4)	0.50652 (13)	0.27989 (15)	0.0127 (4)
H7	−0.29139	0.484462	0.275591	0.015*
C8	0.3496 (4)	0.51761 (11)	0.43368 (14)	0.0094 (4)
C9	0.4097 (4)	0.44680 (12)	0.45112 (14)	0.0106 (4)
H9	0.34665	0.409848	0.417002	0.013*
C10	0.5582 (3)	0.42735 (11)	0.51635 (13)	0.0097 (4)
C11	0.6141 (4)	0.35008 (11)	0.52796 (13)	0.0096 (4)
C12	0.8328 (4)	0.32679 (12)	0.54984 (15)	0.0123 (4)
H12	0.950402	0.361023	0.557342	0.015*
C13	0.8791 (3)	0.25430 (12)	0.56065 (15)	0.0119 (4)
H13	1.027204	0.239731	0.577266	0.014*
C14	0.7129 (3)	0.20260 (11)	0.54761 (14)	0.0097 (4)
C15	0.4962 (4)	0.22504 (12)	0.52379 (16)	0.0150 (4)
H15	0.381025	0.190494	0.513177	0.018*
C16	0.4483 (4)	0.29796 (12)	0.51552 (15)	0.0142 (4)
H16	0.298689	0.312497	0.501034	0.017*
C17	0.7695 (3)	0.12412 (12)	0.55842 (13)	0.0089 (4)
C18	1.2917 (4)	0.15257 (14)	0.72679 (16)	0.0202 (5)
H18	1.133968	0.156933	0.71609	0.024*
C19	1.2757 (6)	0.27042 (18)	0.7921 (2)	0.0426 (9)
H19A	1.343578	0.311797	0.764847	0.064*
H19B	1.287327	0.276823	0.852445	0.064*
H19C	1.116626	0.266555	0.774482	0.064*
C20	1.6365 (5)	0.20386 (19)	0.7840 (2)	0.0397 (8)
H20A	1.702782	0.247421	0.760936	0.06*
H20B	1.700094	0.161503	0.757298	0.06*
H20C	1.670376	0.20188	0.843878	0.06*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.00658 (11)	0.00830 (11)	0.00978 (12)	0.00054 (6)	−0.00196 (7)	−0.00102 (7)
O1	0.0118 (7)	0.0121 (8)	0.0096 (7)	−0.0008 (6)	0.0000 (6)	−0.0014 (6)
O2	0.0084 (7)	0.0193 (9)	0.0128 (8)	0.0002 (6)	−0.0036 (6)	−0.0017 (6)
O3	0.0109 (7)	0.0073 (7)	0.0142 (8)	−0.0020 (6)	−0.0014 (6)	−0.0011 (6)
O4	0.0104 (7)	0.0106 (8)	0.0188 (8)	0.0039 (6)	−0.0041 (6)	−0.0012 (6)
O5	0.0218 (9)	0.0208 (10)	0.0232 (10)	0.0048 (7)	−0.0053 (7)	−0.0092 (7)
N1	0.0247 (11)	0.0178 (11)	0.0283 (12)	0.0004 (9)	−0.0026 (9)	−0.0089 (9)
C1	0.0104 (9)	0.0064 (10)	0.0092 (9)	−0.0007 (7)	−0.0022 (7)	−0.0014 (7)
C2	0.0094 (9)	0.0091 (10)	0.0088 (9)	0.0023 (8)	−0.0018 (7)	−0.0026 (8)
C3	0.0099 (9)	0.0086 (9)	0.0115 (10)	0.0006 (7)	−0.0021 (8)	−0.0002 (8)
C4	0.0080 (9)	0.0099 (10)	0.0131 (10)	−0.0008 (7)	−0.0038 (7)	−0.0013 (8)
C5	0.0111 (10)	0.0072 (10)	0.0096 (10)	0.0017 (7)	−0.0038 (8)	−0.0007 (7)
C6	0.0143 (10)	0.0132 (10)	0.0118 (11)	−0.0032 (9)	−0.0015 (8)	0.0030 (9)
C7	0.0094 (9)	0.0141 (11)	0.0146 (11)	−0.0023 (8)	−0.0010 (8)	−0.0003 (9)
C8	0.0094 (9)	0.0090 (10)	0.0095 (10)	0.0017 (7)	−0.0030 (8)	0.0020 (7)
C9	0.0134 (9)	0.0083 (10)	0.0098 (10)	0.0002 (8)	−0.0048 (8)	−0.0007 (8)
C10	0.0114 (9)	0.0083 (10)	0.0093 (10)	0.0000 (7)	−0.0017 (7)	0.0001 (7)
C11	0.0121 (9)	0.0053 (9)	0.0112 (10)	0.0017 (7)	−0.0031 (7)	0.0004 (7)
C12	0.0113 (10)	0.0063 (10)	0.0193 (11)	−0.0017 (8)	−0.0015 (8)	0.0009 (8)
C13	0.0071 (9)	0.0090 (10)	0.0195 (11)	0.0022 (7)	−0.0032 (8)	−0.0004 (8)
C14	0.0095 (9)	0.0074 (9)	0.0122 (10)	0.0015 (7)	−0.0011 (8)	0.0001 (8)
C15	0.0110 (10)	0.0090 (10)	0.0246 (12)	−0.0023 (8)	−0.0047 (9)	0.0012 (9)
C16	0.0091 (9)	0.0083 (10)	0.0249 (12)	−0.0004 (7)	−0.0045 (8)	0.0020 (9)
C17	0.0115 (9)	0.0085 (10)	0.0067 (9)	−0.0005 (7)	0.0007 (7)	−0.0009 (7)
C18	0.0186 (11)	0.0243 (13)	0.0172 (12)	0.0013 (10)	−0.0056 (9)	−0.0056 (10)
C19	0.0467 (19)	0.0247 (16)	0.056 (2)	0.0092 (14)	−0.0039 (16)	−0.0189 (16)
C20	0.0273 (15)	0.0388 (19)	0.053 (2)	−0.0104 (13)	−0.0019 (14)	−0.0190 (16)

Geometric parameters (Å, º)

Sr1—O4	2.5094 (15)	C5—C8	1.490 (3)
Sr1—O2^i	2.5170 (16)	C6—C7	1.396 (3)
Sr1—O3^ii	2.5180 (15)	C6—H6	0.95
Sr1—O5	2.5780 (18)	C7—H7	0.95
Sr1—O1^iii	2.5792 (16)	C8—C9	1.392 (3)
Sr1—O3^iv	2.5848 (16)	C8—C10^vii	1.403 (3)
Sr1—O1^v	2.6176 (16)	C9—C10	1.398 (3)
Sr1—C3^v	3.193 (2)	C9—H9	0.95
Sr1—C1^v	3.318 (2)	C10—C11	1.487 (3)
Sr1—C2^v	3.346 (2)	C11—C16	1.392 (3)
Sr1—Sr1^vi	3.7817 (4)	C11—C12	1.402 (3)
Sr1—Sr1^iv	3.9854 (4)	C12—C13	1.387 (3)
O1—C1	1.274 (3)	C12—H12	0.95
O2—C1	1.243 (2)	C13—C14	1.389 (3)
O3—C17	1.274 (3)	C13—H13	0.95
O4—C17	1.248 (2)	C14—C15	1.394 (3)
O5—C18	1.230 (3)	C14—C17	1.508 (3)
N1—C18	1.329 (3)	C15—C16	1.392 (3)
N1—C20	1.449 (4)	C15—H15	0.95
N1—C19	1.460 (4)	C16—H16	0.95
C1—C2	1.505 (3)	C18—H18	0.95
C2—C7	1.391 (3)	C19—H19A	0.98
C2—C3	1.399 (3)	C19—H19B	0.98
C3—C4	1.387 (3)	C19—H19C	0.98
C3—H3	1.0	C20—H20A	0.98
C4—C5	1.389 (3)	C20—H20B	0.98
C4—H4	0.95	C20—H20C	0.98
C5—C6	1.396 (3)
O4—Sr1—O2^i	147.34 (5)	C20—N1—C19	117.0 (2)
O4—Sr1—O3^ii	113.95 (5)	O2—C1—O1	125.8 (2)
O2^i—Sr1—O3^ii	73.87 (5)	O2—C1—C2	117.87 (19)
O4—Sr1—O5	73.58 (5)	O1—C1—C2	116.28 (18)
O2^i—Sr1—O5	77.82 (6)	O2—C1—Sr1^ix	148.85 (15)
O3^ii—Sr1—O5	77.34 (6)	O1—C1—Sr1^ix	46.87 (10)
O4—Sr1—O1^iii	70.83 (5)	C2—C1—Sr1^ix	77.98 (11)
O2^i—Sr1—O1^iii	141.62 (5)	C7—C2—C3	119.7 (2)
O3^ii—Sr1—O1^iii	86.67 (5)	C7—C2—C1	120.01 (19)
O5—Sr1—O1^iii	130.36 (5)	C3—C2—C1	120.18 (19)
O4—Sr1—O3^iv	138.90 (5)	C7—C2—Sr1^ix	121.05 (15)
O2^i—Sr1—O3^iv	71.32 (5)	C3—C2—Sr1^ix	71.58 (12)
O3^ii—Sr1—O3^iv	84.36 (5)	C1—C2—Sr1^ix	75.93 (11)
O5—Sr1—O3^iv	147.47 (5)	C4—C3—C2	120.0 (2)
O1^iii—Sr1—O3^iv	74.15 (5)	C4—C3—Sr1^ix	115.00 (14)
O4—Sr1—O1^v	75.82 (5)	C2—C3—Sr1^ix	83.85 (13)
O2^i—Sr1—O1^v	108.02 (5)	C4—C3—H3	111.7
O3^ii—Sr1—O1^v	159.75 (5)	C2—C3—H3	111.7
O5—Sr1—O1^v	122.91 (6)	Sr1^ix—C3—H3	111.7
O1^iii—Sr1—O1^v	79.85 (5)	C3—C4—C5	120.90 (19)
O3^iv—Sr1—O1^v	77.49 (5)	C3—C4—H4	119.5
O4—Sr1—C3^v	95.21 (6)	C5—C4—H4	119.5
O2^i—Sr1—C3^v	63.58 (5)	C4—C5—C6	118.8 (2)
O3^ii—Sr1—C3^v	134.51 (5)	C4—C5—C8	120.27 (19)
O5—Sr1—C3^v	78.67 (6)	C6—C5—C8	120.8 (2)
O1^iii—Sr1—C3^v	137.38 (5)	C5—C6—C7	120.9 (2)
O3^iv—Sr1—C3^v	96.19 (5)	C5—C6—H6	119.5
O1^v—Sr1—C3^v	57.55 (5)	C7—C6—H6	119.5
O4—Sr1—C1^v	65.57 (5)	C2—C7—C6	119.6 (2)
O2^i—Sr1—C1^v	106.31 (5)	C2—C7—H7	120.2
O3^ii—Sr1—C1^v	179.38 (5)	C6—C7—H7	120.2
O5—Sr1—C1^v	102.11 (6)	C9—C8—C10^vii	118.86 (19)
O1^iii—Sr1—C1^v	93.50 (5)	C9—C8—C5	117.35 (19)
O3^iv—Sr1—C1^v	96.26 (5)	C10^vii—C8—C5	123.70 (18)
O1^v—Sr1—C1^v	20.81 (5)	C8—C9—C10	123.3 (2)
C3^v—Sr1—C1^v	45.45 (5)	C8—C9—H9	118.4
O4—Sr1—C2^v	72.01 (5)	C10—C9—H9	118.4
O2^i—Sr1—C2^v	88.00 (5)	C9—C10—C8^vii	117.9 (2)
O3^ii—Sr1—C2^v	153.58 (5)	C9—C10—C11	118.56 (19)
O5—Sr1—C2^v	80.19 (6)	C8^vii—C10—C11	123.55 (19)
O1^iii—Sr1—C2^v	118.76 (5)	C16—C11—C12	117.72 (19)
O3^iv—Sr1—C2^v	108.25 (5)	C16—C11—C10	120.14 (19)
O1^v—Sr1—C2^v	44.66 (5)	C12—C11—C10	122.13 (19)
C3^v—Sr1—C2^v	24.57 (5)	C13—C12—C11	120.7 (2)
C1^v—Sr1—C2^v	26.10 (5)	C13—C12—H12	119.7
O4—Sr1—Sr1^vi	141.76 (4)	C11—C12—H12	119.7
O2^i—Sr1—Sr1^vi	66.18 (4)	C12—C13—C14	121.19 (19)
O3^ii—Sr1—Sr1^vi	42.86 (4)	C12—C13—H13	119.4
O5—Sr1—Sr1^vi	115.48 (4)	C14—C13—H13	119.4
O1^iii—Sr1—Sr1^vi	76.98 (3)	C13—C14—C15	118.6 (2)
O3^iv—Sr1—Sr1^vi	41.50 (3)	C13—C14—C17	119.93 (18)
O1^v—Sr1—Sr1^vi	118.46 (4)	C15—C14—C17	121.48 (19)
C3^v—Sr1—Sr1^vi	122.72 (4)	C16—C15—C14	120.1 (2)
C1^v—Sr1—Sr1^vi	137.76 (4)	C16—C15—H15	119.9
C2^v—Sr1—Sr1^vi	144.14 (4)	C14—C15—H15	119.9
O4—Sr1—Sr1^iv	68.07 (4)	C11—C16—C15	121.6 (2)
O2^i—Sr1—Sr1^iv	135.27 (4)	C11—C16—H16	119.2
O3^ii—Sr1—Sr1^iv	125.35 (4)	C15—C16—H16	119.2
O5—Sr1—Sr1^iv	140.89 (4)	O4—C17—O3	125.9 (2)
O1^iii—Sr1—Sr1^iv	40.28 (4)	O4—C17—C14	117.70 (19)
O3^iv—Sr1—Sr1^iv	71.39 (3)	O3—C17—C14	116.42 (18)
O1^v—Sr1—Sr1^iv	39.57 (3)	O5—C18—N1	124.8 (2)
C3^v—Sr1—Sr1^iv	97.11 (4)	O5—C18—H18	117.6
C1^v—Sr1—Sr1^iv	54.94 (4)	N1—C18—H18	117.6
C2^v—Sr1—Sr1^iv	81.03 (4)	N1—C19—H19A	109.5
Sr1^vi—Sr1—Sr1^iv	99.625 (9)	N1—C19—H19B	109.5
C1—O1—Sr1^viii	121.40 (13)	H19A—C19—H19B	109.5
C1—O1—Sr1^ix	112.32 (13)	N1—C19—H19C	109.5
Sr1^viii—O1—Sr1^ix	100.15 (5)	H19A—C19—H19C	109.5
C1—O2—Sr1^x	137.05 (15)	H19B—C19—H19C	109.5
C17—O3—Sr1^xi	136.59 (14)	N1—C20—H20A	109.5
C17—O3—Sr1^iv	123.11 (13)	N1—C20—H20B	109.5
Sr1^xi—O3—Sr1^iv	95.64 (5)	H20A—C20—H20B	109.5
C17—O4—Sr1	136.51 (15)	N1—C20—H20C	109.5
C18—O5—Sr1	127.84 (16)	H20A—C20—H20C	109.5
C18—N1—C20	120.6 (2)	H20B—C20—H20C	109.5
C18—N1—C19	121.7 (2)

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

Poly[tetraaqua{µ₂-4,4'-[4,5-bis(4-carboxyphenyl)benzene-1,2-diyl]dibenzoato}tristrontium(II)] (MOF2)

Crystal data

[Sr3(C34H20O8)2(H2O)4]	Z = 1
Mr = 1445.91	F(000) = 728
Triclinic, P1	Dx = 1.213 Mg m^−3
a = 9.240 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.330 (4) Å	Cell parameters from 6851 reflections
c = 19.414 (7) Å	θ = 2.2–29.5°
α = 80.147 (6)°	µ = 2.08 mm^−1
β = 81.815 (7)°	T = 100 K
γ = 85.494 (7)°	Block, colourless
V = 1979.1 (12) Å^3	0.4 × 0.3 × 0.2 mm

Data collection

Bruker APEXII CCD diffractometer	9468 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.027
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	θmax = 29.6°, θmin = 1.1°
Tmin = 0.636, Tmax = 0.746	h = −12→12
33795 measured reflections	k = −15→15
10986 independent reflections	l = −26→26

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.030	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.085	w = 1/[σ^2(Fo^2) + (0.0478P)^2 + 0.5586P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 0.003
10986 reflections	Δρmax = 0.58 e Å^−3
429 parameters	Δρmin = −0.40 e Å^−3

Special details

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Sr1	0.500000	0.000000	1.000000	0.01031 (5)
Sr2	0.15862 (2)	0.96611 (2)	0.90833 (2)	0.01075 (5)
O4	0.77813 (13)	0.93490 (11)	0.22606 (6)	0.0152 (2)
O9	0.96489 (13)	0.12177 (11)	0.95084 (6)	0.0146 (2)
O7	0.72246 (13)	0.11703 (11)	0.97587 (6)	0.0160 (2)
O8	0.68307 (14)	−0.14150 (11)	1.06935 (7)	0.0162 (2)
O1	0.76027 (14)	0.07521 (11)	0.32051 (7)	0.0181 (3)
H1	0.782266	0.034447	0.287841	0.027*
O3	0.66572 (15)	0.77992 (12)	0.20373 (6)	0.0200 (3)
O5	0.43315 (14)	0.91708 (13)	0.88233 (7)	0.0227 (3)
O6	0.65612 (14)	0.87652 (13)	0.91244 (7)	0.0234 (3)
O10	−0.06290 (16)	0.93714 (14)	0.85044 (8)	0.0241 (3)
H10A	−0.043 (3)	0.902 (3)	0.8154 (17)	0.048 (8)*
H10B	−0.144 (4)	0.926 (3)	0.8668 (17)	0.055 (10)*
C24	0.72064 (18)	0.70771 (15)	0.81898 (9)	0.0136 (3)
H24	0.784204	0.706162	0.853560	0.016*
C32	0.83640 (18)	0.15159 (14)	0.93521 (8)	0.0111 (3)
C28	0.77431 (18)	0.37379 (14)	0.73685 (8)	0.0113 (3)
C8	0.76849 (18)	0.44315 (15)	0.53917 (8)	0.0119 (3)
C22	0.59333 (18)	0.78304 (15)	0.82027 (9)	0.0141 (3)
C26	0.75375 (18)	0.44479 (15)	0.66608 (8)	0.0121 (3)
C9	0.72867 (18)	0.56715 (15)	0.52837 (8)	0.0126 (3)
C31	0.81624 (18)	0.23133 (14)	0.86662 (8)	0.0111 (3)
C3	0.7261 (2)	0.20327 (16)	0.43041 (9)	0.0172 (3)
H3	0.665755	0.138070	0.433079	0.021*
O2	0.9557 (2)	0.1732 (2)	0.26628 (10)	0.0622 (7)
C25	0.75471 (18)	0.63506 (15)	0.76738 (9)	0.0136 (3)
H25	0.840320	0.582839	0.767753	0.016*
C23	0.55765 (18)	0.86423 (15)	0.87496 (8)	0.0141 (3)
C27	0.78312 (18)	0.38512 (15)	0.60765 (8)	0.0122 (3)
H27	0.813999	0.302461	0.614792	0.015*
C19	0.66454 (19)	0.63775 (15)	0.71480 (8)	0.0137 (3)
C10	0.72208 (19)	0.63780 (15)	0.45634 (8)	0.0131 (3)
C2	0.83334 (19)	0.22956 (16)	0.37336 (9)	0.0167 (3)
C4	0.7072 (2)	0.27333 (15)	0.48400 (9)	0.0178 (3)
H4	0.633945	0.254908	0.523206	0.021*
C14	0.71919 (18)	0.83331 (15)	0.24491 (8)	0.0132 (3)
C5	0.79416 (18)	0.36995 (15)	0.48094 (8)	0.0123 (3)
C29	0.91564 (19)	0.33494 (16)	0.75236 (9)	0.0173 (3)
H29	0.997989	0.355855	0.718369	0.021*
C15	0.81029 (19)	0.80003 (15)	0.36476 (9)	0.0150 (3)
H15	0.872451	0.864866	0.349027	0.018*
C13	0.71811 (18)	0.76987 (15)	0.31994 (8)	0.0123 (3)
C18	0.70443 (18)	0.56721 (15)	0.65602 (8)	0.0134 (3)
C16	0.8109 (2)	0.73478 (15)	0.43264 (9)	0.0155 (3)
H16	0.872478	0.756600	0.463100	0.019*
C30	0.93634 (19)	0.26586 (16)	0.81727 (9)	0.0172 (3)
H30	1.032707	0.242259	0.827861	0.021*
C34	0.65490 (19)	0.34253 (17)	0.78723 (9)	0.0185 (4)
H34	0.558826	0.370510	0.777976	0.022*
C12	0.62771 (19)	0.67390 (16)	0.34409 (9)	0.0156 (3)
H12	0.564385	0.653273	0.314045	0.019*
C17	0.69599 (19)	0.62599 (15)	0.58677 (9)	0.0143 (3)
H17	0.666923	0.709008	0.579356	0.017*
C11	0.62918 (19)	0.60830 (16)	0.41139 (9)	0.0162 (3)
H11	0.567156	0.543338	0.426989	0.019*
C33	0.67545 (19)	0.27033 (17)	0.85127 (9)	0.0178 (4)
H33	0.592974	0.247482	0.884745	0.021*
C21	0.5004 (2)	0.78371 (19)	0.76956 (10)	0.0247 (4)
H21	0.412135	0.832720	0.770910	0.030*
C1	0.8559 (2)	0.15670 (18)	0.31465 (10)	0.0227 (4)
C20	0.5364 (2)	0.71297 (19)	0.71694 (10)	0.0251 (4)
H20	0.473320	0.715635	0.682029	0.030*
C6	0.9027 (2)	0.3952 (2)	0.42362 (10)	0.0250 (4)
H6	0.963271	0.460333	0.420742	0.030*
C7	0.9219 (2)	0.3245 (2)	0.37053 (11)	0.0321 (5)
H7	0.996586	0.341418	0.331808	0.039*
H8A	0.737 (3)	−0.194 (2)	1.0494 (13)	0.032 (7)*
H8B	0.672 (3)	−0.173 (2)	1.1116 (15)	0.034 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01136 (10)	0.01259 (10)	0.00711 (9)	−0.00104 (7)	−0.00067 (7)	−0.00224 (7)
Sr2	0.01190 (7)	0.01228 (8)	0.00779 (7)	0.00083 (5)	−0.00211 (5)	−0.00080 (5)
O4	0.0191 (6)	0.0167 (6)	0.0094 (5)	−0.0026 (5)	−0.0017 (4)	−0.0003 (5)
O9	0.0140 (6)	0.0154 (6)	0.0135 (6)	0.0022 (5)	−0.0041 (4)	0.0009 (5)
O7	0.0164 (6)	0.0202 (6)	0.0104 (5)	−0.0057 (5)	−0.0031 (5)	0.0032 (5)
O8	0.0196 (6)	0.0158 (6)	0.0113 (6)	0.0006 (5)	−0.0017 (5)	0.0023 (5)
O1	0.0250 (7)	0.0169 (6)	0.0146 (6)	−0.0032 (5)	−0.0023 (5)	−0.0074 (5)
O3	0.0294 (7)	0.0219 (6)	0.0099 (6)	−0.0098 (5)	−0.0066 (5)	0.0007 (5)
O5	0.0202 (6)	0.0334 (8)	0.0147 (6)	0.0106 (6)	−0.0026 (5)	−0.0097 (5)
O6	0.0170 (6)	0.0361 (8)	0.0216 (7)	−0.0007 (6)	−0.0016 (5)	−0.0184 (6)
O10	0.0168 (7)	0.0388 (8)	0.0207 (7)	−0.0069 (6)	−0.0011 (6)	−0.0146 (6)
C24	0.0146 (7)	0.0166 (8)	0.0105 (7)	−0.0002 (6)	−0.0029 (6)	−0.0037 (6)
C32	0.0174 (8)	0.0080 (7)	0.0085 (7)	−0.0005 (6)	−0.0037 (6)	−0.0008 (6)
C28	0.0176 (8)	0.0104 (7)	0.0057 (7)	−0.0017 (6)	−0.0023 (6)	0.0002 (6)
C8	0.0138 (7)	0.0146 (8)	0.0077 (7)	−0.0028 (6)	−0.0004 (6)	−0.0029 (6)
C22	0.0143 (7)	0.0184 (8)	0.0100 (7)	0.0012 (6)	−0.0003 (6)	−0.0054 (6)
C26	0.0144 (7)	0.0148 (8)	0.0068 (7)	−0.0014 (6)	−0.0020 (6)	0.0002 (6)
C9	0.0160 (8)	0.0148 (8)	0.0065 (7)	−0.0011 (6)	−0.0023 (6)	0.0002 (6)
C31	0.0152 (7)	0.0099 (7)	0.0080 (7)	−0.0003 (6)	−0.0026 (6)	−0.0001 (6)
C3	0.0218 (9)	0.0143 (8)	0.0158 (8)	−0.0054 (7)	0.0014 (7)	−0.0040 (6)
O2	0.0733 (14)	0.0800 (14)	0.0415 (11)	−0.0564 (12)	0.0388 (10)	−0.0477 (11)
C25	0.0132 (7)	0.0147 (8)	0.0125 (7)	0.0013 (6)	−0.0018 (6)	−0.0024 (6)
C23	0.0157 (8)	0.0170 (8)	0.0089 (7)	−0.0005 (6)	0.0022 (6)	−0.0035 (6)
C27	0.0160 (7)	0.0109 (7)	0.0093 (7)	−0.0014 (6)	−0.0018 (6)	0.0002 (6)
C19	0.0178 (8)	0.0155 (8)	0.0074 (7)	0.0015 (6)	−0.0016 (6)	−0.0021 (6)
C10	0.0183 (8)	0.0135 (7)	0.0068 (7)	0.0030 (6)	−0.0011 (6)	−0.0014 (6)
C2	0.0191 (8)	0.0215 (9)	0.0112 (8)	−0.0047 (7)	−0.0007 (6)	−0.0073 (7)
C4	0.0248 (9)	0.0141 (8)	0.0132 (8)	−0.0053 (7)	0.0053 (7)	−0.0032 (6)
C14	0.0152 (7)	0.0150 (8)	0.0081 (7)	0.0009 (6)	−0.0016 (6)	0.0008 (6)
C5	0.0154 (7)	0.0135 (7)	0.0079 (7)	0.0010 (6)	−0.0028 (6)	−0.0013 (6)
C29	0.0165 (8)	0.0192 (8)	0.0121 (8)	0.0032 (7)	0.0019 (6)	0.0036 (6)
C15	0.0201 (8)	0.0136 (8)	0.0113 (7)	−0.0024 (6)	−0.0035 (6)	0.0004 (6)
C13	0.0142 (7)	0.0147 (7)	0.0074 (7)	0.0010 (6)	−0.0014 (6)	−0.0009 (6)
C18	0.0161 (7)	0.0157 (8)	0.0091 (7)	0.0017 (6)	−0.0026 (6)	−0.0042 (6)
C16	0.0228 (8)	0.0151 (8)	0.0097 (7)	−0.0015 (7)	−0.0064 (6)	−0.0020 (6)
C30	0.0120 (7)	0.0218 (9)	0.0142 (8)	0.0043 (6)	−0.0007 (6)	0.0036 (7)
C34	0.0137 (8)	0.0282 (9)	0.0122 (8)	−0.0020 (7)	−0.0061 (6)	0.0045 (7)
C12	0.0164 (8)	0.0214 (9)	0.0091 (7)	−0.0042 (7)	−0.0041 (6)	0.0013 (6)
C17	0.0199 (8)	0.0128 (7)	0.0099 (7)	0.0013 (6)	−0.0030 (6)	−0.0010 (6)
C11	0.0183 (8)	0.0200 (8)	0.0094 (7)	−0.0044 (7)	−0.0022 (6)	0.0018 (6)
C33	0.0135 (8)	0.0272 (9)	0.0105 (8)	−0.0048 (7)	−0.0013 (6)	0.0049 (7)
C21	0.0218 (9)	0.0350 (11)	0.0211 (9)	0.0145 (8)	−0.0103 (7)	−0.0165 (8)
C1	0.0270 (10)	0.0293 (10)	0.0146 (8)	−0.0101 (8)	0.0014 (7)	−0.0111 (7)
C20	0.0263 (10)	0.0357 (11)	0.0174 (9)	0.0144 (8)	−0.0133 (7)	−0.0144 (8)
C6	0.0261 (10)	0.0342 (11)	0.0182 (9)	−0.0179 (8)	0.0082 (7)	−0.0162 (8)
C7	0.0312 (11)	0.0487 (13)	0.0207 (10)	−0.0255 (10)	0.0153 (8)	−0.0223 (10)

Geometric parameters (Å, º)

Sr1—Sr2^i	3.9099 (11)	C26—C27	1.401 (2)
Sr1—Sr2^ii	3.9099 (11)	C26—C18	1.415 (2)
Sr1—O7	2.4788 (14)	C9—C10	1.494 (2)
Sr1—O7^iii	2.4787 (14)	C9—C17	1.397 (2)
Sr1—O6^i	2.5935 (14)	C31—C30	1.393 (2)
Sr1—O8	2.5938 (14)	C31—C33	1.397 (2)
Sr1—O8^iii	2.5938 (13)	C3—H3	0.9500
Sr1—O5^i	2.7767 (15)	C3—C2	1.385 (2)
Sr1—O5^ii	2.7767 (15)	C3—C4	1.397 (2)
Sr1—O6^ii	2.5935 (14)	O2—C1	1.220 (2)
Sr1—C23^i	3.0535 (18)	C25—H25	0.9500
Sr1—C23^ii	3.0535 (18)	C25—C19	1.402 (2)
Sr2—Sr2^iv	4.4117 (11)	C27—H27	0.9500
Sr2—O5	2.5510 (16)	C19—C18	1.491 (2)
Sr2—O9^v	2.5646 (13)	C19—C20	1.404 (2)
Sr2—O7^ii	2.6392 (14)	C10—C16	1.398 (3)
Sr2—O4^vi	2.6598 (14)	C10—C11	1.403 (2)
Sr2—O8^ii	2.6849 (15)	C2—C1	1.501 (2)
Sr2—O9^ii	2.8510 (14)	C2—C7	1.391 (3)
Sr2—O10	2.5392 (16)	C4—H4	0.9500
Sr2—C32^ii	3.1066 (18)	C4—C5	1.396 (3)
O4—C14	1.286 (2)	C14—C13	1.509 (2)
O9—C32	1.273 (2)	C5—C6	1.394 (2)
O7—C32	1.268 (2)	C29—H29	0.9500
O8—H8A	0.85 (3)	C29—C30	1.394 (2)
O8—H8B	0.83 (3)	C15—H15	0.9500
O1—H1	0.8400	C15—C13	1.399 (2)
O1—C1	1.308 (2)	C15—C16	1.397 (2)
O3—C14	1.255 (2)	C13—C12	1.399 (3)
O5—C23	1.256 (2)	C18—C17	1.404 (2)
O6—C23	1.273 (2)	C16—H16	0.9500
O10—H10A	0.84 (3)	C30—H30	0.9500
O10—H10B	0.78 (3)	C34—H34	0.9500
C24—H24	0.9500	C34—C33	1.395 (2)
C24—C22	1.398 (2)	C12—H12	0.9500
C24—C25	1.390 (2)	C12—C11	1.390 (2)
C32—C31	1.502 (2)	C17—H17	0.9500
C28—C26	1.498 (2)	C11—H11	0.9500
C28—C29	1.402 (2)	C33—H33	0.9500
C28—C34	1.391 (2)	C21—H21	0.9500
C8—C9	1.412 (2)	C21—C20	1.392 (2)
C8—C27	1.399 (2)	C20—H20	0.9500
C8—C5	1.495 (2)	C6—H6	0.9500
C22—C23	1.507 (2)	C6—C7	1.394 (3)
C22—C21	1.394 (2)	C7—H7	0.9500
Sr2^ii—Sr1—Sr2^i	180.0	Sr1—O8—H8B	128.5 (18)
O7—Sr1—Sr2^i	138.27 (3)	Sr2^ii—O8—H8A	111.1 (17)
O7—Sr1—Sr2^ii	41.73 (3)	Sr2^ii—O8—H8B	93.8 (18)
O7^iii—Sr1—Sr2^i	41.73 (3)	H8A—O8—H8B	103 (2)
O7^iii—Sr1—Sr2^ii	138.27 (3)	C1—O1—H1	109.5
O7^iii—Sr1—O7	180.0	Sr2—O5—Sr1^vii	94.33 (4)
O7^iii—Sr1—O8^iii	77.85 (5)	C23—O5—Sr1^vii	90.30 (10)
O7^iii—Sr1—O8	102.15 (5)	C23—O5—Sr2	164.35 (13)
O7—Sr1—O8	77.85 (5)	C23—O6—Sr1^vii	98.52 (10)
O7—Sr1—O8^iii	102.15 (5)	Sr2—O10—H10A	114 (2)
O7^iii—Sr1—O5^i	66.62 (4)	Sr2—O10—H10B	131 (2)
O7^iii—Sr1—O5^ii	113.38 (4)	H10A—O10—H10B	108 (3)
O7—Sr1—O5^ii	66.62 (4)	C22—C24—H24	119.8
O7—Sr1—O5^i	113.38 (4)	C25—C24—H24	119.8
O7^iii—Sr1—O6^i	98.62 (5)	C25—C24—C22	120.34 (15)
O7—Sr1—O6^i	81.38 (5)	O9—C32—Sr2^ii	66.58 (9)
O7—Sr1—O6^ii	98.62 (5)	O9—C32—C31	119.81 (15)
O7^iii—Sr1—O6^ii	81.38 (5)	O7—C32—Sr2^ii	56.97 (8)
O7^iii—Sr1—C23^i	81.08 (5)	O7—C32—O9	122.40 (15)
O7—Sr1—C23^i	98.92 (5)	O7—C32—C31	117.79 (14)
O7—Sr1—C23^ii	81.08 (5)	C31—C32—Sr2^ii	167.23 (10)
O7^iii—Sr1—C23^ii	98.92 (5)	C29—C28—C26	119.86 (15)
O8^iii—Sr1—Sr2^i	43.11 (3)	C34—C28—C26	121.10 (15)
O8^iii—Sr1—Sr2^ii	136.89 (3)	C34—C28—C29	119.01 (15)
O8—Sr1—Sr2^ii	43.11 (3)	C9—C8—C5	123.17 (14)
O8—Sr1—Sr2^i	136.89 (3)	C27—C8—C9	118.73 (14)
O8—Sr1—O8^iii	180.0	C27—C8—C5	118.10 (14)
O8^iii—Sr1—O5^ii	113.92 (4)	C24—C22—C23	120.60 (15)
O8^iii—Sr1—O5^i	66.08 (4)	C21—C22—C24	119.23 (15)
O8—Sr1—O5^i	113.92 (4)	C21—C22—C23	120.16 (15)
O8—Sr1—O5^ii	66.08 (4)	C27—C26—C28	117.55 (14)
O8—Sr1—C23^ii	87.51 (5)	C27—C26—C18	119.17 (14)
O8—Sr1—C23^i	92.49 (5)	C18—C26—C28	123.26 (14)
O8^iii—Sr1—C23^ii	92.49 (5)	C8—C9—C10	122.08 (14)
O8^iii—Sr1—C23^i	87.51 (5)	C17—C9—C8	118.99 (14)
O5^ii—Sr1—Sr2^i	139.41 (3)	C17—C9—C10	118.92 (15)
O5^i—Sr1—Sr2^ii	139.41 (3)	C30—C31—C32	120.86 (14)
O5^ii—Sr1—Sr2^ii	40.59 (3)	C30—C31—C33	119.19 (15)
O5^i—Sr1—Sr2^i	40.59 (3)	C33—C31—C32	119.94 (15)
O5^ii—Sr1—O5^i	180.0	C2—C3—H3	120.2
O5^ii—Sr1—C23^i	155.72 (4)	C2—C3—C4	119.53 (17)
O5^i—Sr1—C23^ii	155.72 (4)	C4—C3—H3	120.2
O5^ii—Sr1—C23^ii	24.28 (4)	C24—C25—H25	119.5
O5^i—Sr1—C23^i	24.28 (4)	C24—C25—C19	120.94 (15)
O6^i—Sr1—Sr2^i	88.58 (4)	C19—C25—H25	119.5
O6^ii—Sr1—Sr2^i	91.42 (4)	O5—C23—Sr1^vii	65.42 (9)
O6^ii—Sr1—Sr2^ii	88.58 (4)	O5—C23—O6	122.20 (15)
O6^i—Sr1—Sr2^ii	91.42 (4)	O5—C23—C22	119.59 (15)
O6^i—Sr1—O8^iii	107.63 (5)	O6—C23—Sr1^vii	57.14 (8)
O6^ii—Sr1—O8	107.63 (5)	O6—C23—C22	118.21 (14)
O6^i—Sr1—O8	72.37 (5)	C22—C23—Sr1^vii	172.18 (11)
O6^ii—Sr1—O8^iii	72.37 (5)	C8—C27—C26	122.21 (15)
O6^i—Sr1—O5^i	48.54 (4)	C8—C27—H27	118.9
O6^i—Sr1—O5^ii	131.46 (4)	C26—C27—H27	118.9
O6^ii—Sr1—O5^i	131.46 (4)	C25—C19—C18	121.83 (14)
O6^ii—Sr1—O5^ii	48.54 (4)	C25—C19—C20	118.21 (15)
O6^ii—Sr1—O6^i	180.0	C20—C19—C18	119.91 (15)
O6^i—Sr1—C23^i	24.34 (4)	C16—C10—C9	119.67 (15)
O6^i—Sr1—C23^ii	155.66 (4)	C16—C10—C11	118.95 (15)
O6^ii—Sr1—C23^ii	24.34 (4)	C11—C10—C9	121.38 (16)
O6^ii—Sr1—C23^i	155.66 (4)	C3—C2—C1	120.94 (17)
C23^i—Sr1—Sr2^i	64.29 (4)	C3—C2—C7	119.59 (16)
C23^ii—Sr1—Sr2^i	115.71 (4)	C7—C2—C1	119.46 (16)
C23^i—Sr1—Sr2^ii	115.71 (4)	C3—C4—H4	119.4
C23^ii—Sr1—Sr2^ii	64.29 (4)	C5—C4—C3	121.16 (16)
C23^ii—Sr1—C23^i	180.0	C5—C4—H4	119.4
Sr1^vii—Sr2—Sr2^iv	93.96 (3)	O4—C14—C13	119.38 (15)
O4^vi—Sr2—Sr1^vii	106.35 (3)	O3—C14—O4	123.88 (15)
O4^vi—Sr2—Sr2^iv	137.39 (3)	O3—C14—C13	116.68 (15)
O4^vi—Sr2—O9^ii	168.98 (4)	C4—C5—C8	119.14 (15)
O4^vi—Sr2—O8^ii	83.07 (4)	C6—C5—C8	121.91 (16)
O4^vi—Sr2—C32^ii	166.58 (4)	C6—C5—C4	118.95 (16)
O9^v—Sr2—Sr1^vii	105.08 (3)	C28—C29—H29	119.7
O9^ii—Sr2—Sr1^vii	82.69 (3)	C30—C29—C28	120.56 (16)
O9^ii—Sr2—Sr2^iv	33.35 (3)	C30—C29—H29	119.7
O9^v—Sr2—Sr2^iv	37.67 (3)	C13—C15—H15	120.0
O9^v—Sr2—O4^vi	100.08 (4)	C16—C15—H15	120.0
O9^v—Sr2—O9^ii	71.01 (4)	C16—C15—C13	120.00 (17)
O9^v—Sr2—O7^ii	101.82 (4)	C15—C13—C14	121.99 (16)
O9^v—Sr2—O8^ii	76.22 (5)	C12—C13—C14	118.85 (15)
O9^ii—Sr2—C32^ii	24.19 (4)	C12—C13—C15	119.08 (15)
O9^v—Sr2—C32^ii	88.37 (4)	C26—C18—C19	123.52 (14)
O7^ii—Sr2—Sr1^vii	38.69 (3)	C17—C18—C26	118.15 (14)
O7^ii—Sr2—Sr2^iv	71.57 (4)	C17—C18—C19	118.32 (15)
O7^ii—Sr2—O4^vi	142.86 (4)	C10—C16—H16	119.6
O7^ii—Sr2—O9^ii	47.66 (4)	C15—C16—C10	120.86 (16)
O7^ii—Sr2—O8^ii	73.57 (4)	C15—C16—H16	119.6
O7^ii—Sr2—C32^ii	23.75 (4)	C31—C30—C29	120.23 (15)
O8^ii—Sr2—Sr1^vii	41.32 (3)	C31—C30—H30	119.9
O8^ii—Sr2—Sr2^iv	88.84 (4)	C29—C30—H30	119.9
O8^ii—Sr2—O9^ii	100.54 (4)	C28—C34—H34	119.8
O8^ii—Sr2—C32^ii	88.92 (4)	C28—C34—C33	120.36 (16)
O5—Sr2—Sr1^vii	45.08 (3)	C33—C34—H34	119.8
O5—Sr2—Sr2^iv	137.42 (3)	C13—C12—H12	119.5
O5—Sr2—O4^vi	76.87 (4)	C11—C12—C13	120.96 (16)
O5—Sr2—O9^ii	114.15 (4)	C11—C12—H12	119.5
O5—Sr2—O9^v	144.28 (4)	C9—C17—C18	122.55 (15)
O5—Sr2—O7^ii	67.83 (4)	C9—C17—H17	118.7
O5—Sr2—O8^ii	68.06 (5)	C18—C17—H17	118.7
O5—Sr2—C32^ii	90.17 (4)	C10—C11—H11	119.9
O10—Sr2—Sr1^vii	178.20 (4)	C12—C11—C10	120.14 (17)
O10—Sr2—Sr2^iv	85.99 (4)	C12—C11—H11	119.9
O10—Sr2—O4^vi	74.80 (5)	C31—C33—H33	119.7
O10—Sr2—O9^v	75.95 (5)	C34—C33—C31	120.58 (16)
O10—Sr2—O9^ii	96.32 (5)	C34—C33—H33	119.7
O10—Sr2—O7^ii	139.82 (5)	C22—C21—H21	119.8
O10—Sr2—O8^ii	140.46 (5)	C20—C21—C22	120.36 (16)
O10—Sr2—O5	134.53 (5)	C20—C21—H21	119.8
O10—Sr2—C32^ii	117.68 (5)	O1—C1—C2	114.09 (16)
C32^ii—Sr2—Sr1^vii	61.05 (3)	O2—C1—O1	123.89 (18)
C32^ii—Sr2—Sr2^iv	52.70 (3)	O2—C1—C2	122.01 (18)
C14—O4—Sr2^vi	122.70 (10)	C19—C20—H20	119.6
Sr2^viii—O9—Sr2^ii	108.99 (4)	C21—C20—C19	120.87 (16)
C32—O9—Sr2^viii	131.25 (11)	C21—C20—H20	119.6
C32—O9—Sr2^ii	89.23 (10)	C5—C6—H6	120.2
Sr1—O7—Sr2^ii	99.58 (4)	C5—C6—C7	119.68 (18)
C32—O7—Sr1	149.74 (11)	C7—C6—H6	120.2
C32—O7—Sr2^ii	99.28 (10)	C2—C7—C6	121.07 (18)
Sr1—O8—Sr2^ii	95.57 (5)	C2—C7—H7	119.5
Sr1—O8—H8A	120.0 (17)	C6—C7—H7	119.5
Sr1—O7—C32—Sr2^ii	−127.9 (2)	C3—C2—C1—O1	4.7 (3)
Sr1—O7—C32—O9	−114.9 (2)	C3—C2—C1—O2	−175.1 (2)
Sr1—O7—C32—C31	65.6 (3)	C3—C2—C7—C6	−1.2 (3)
Sr1^vii—O5—C23—O6	−6.63 (18)	C3—C4—C5—C8	179.25 (16)
Sr1^vii—O5—C23—C22	173.24 (14)	C3—C4—C5—C6	−0.8 (3)
Sr1^vii—O6—C23—O5	7.2 (2)	C25—C24—C22—C23	−178.49 (16)
Sr1^vii—O6—C23—C22	−172.70 (13)	C25—C24—C22—C21	0.5 (3)
Sr2^vi—O4—C14—O3	−11.3 (2)	C25—C19—C18—C26	47.3 (3)
Sr2^vi—O4—C14—C13	166.13 (10)	C25—C19—C18—C17	−131.15 (18)
Sr2^viii—O9—C32—Sr2^ii	114.91 (12)	C25—C19—C20—C21	0.5 (3)
Sr2^ii—O9—C32—O7	−11.91 (16)	C23—C22—C21—C20	177.01 (19)
Sr2^viii—O9—C32—O7	102.99 (17)	C27—C8—C9—C10	175.15 (16)
Sr2^viii—O9—C32—C31	−77.48 (19)	C27—C8—C9—C17	−4.1 (2)
Sr2^ii—O9—C32—C31	167.61 (13)	C27—C8—C5—C4	59.6 (2)
Sr2^ii—O7—C32—O9	13.06 (17)	C27—C8—C5—C6	−120.3 (2)
Sr2^ii—O7—C32—C31	−166.47 (12)	C27—C26—C18—C19	177.53 (16)
Sr2—O5—C23—Sr1^vii	−107.4 (4)	C27—C26—C18—C17	−4.0 (2)
Sr2—O5—C23—O6	−114.0 (4)	C19—C18—C17—C9	−178.88 (16)
Sr2—O5—C23—C22	65.9 (5)	C10—C9—C17—C18	−177.77 (16)
Sr2^ii—C32—C31—C30	122.0 (5)	C2—C3—C4—C5	0.3 (3)
Sr2^ii—C32—C31—C33	−58.9 (6)	C4—C3—C2—C1	−179.59 (17)
O4—C14—C13—C15	−17.0 (2)	C4—C3—C2—C7	0.7 (3)
O4—C14—C13—C12	166.39 (15)	C4—C5—C6—C7	0.3 (3)
O9—C32—C31—C30	5.0 (2)	C14—C13—C12—C11	176.26 (15)
O9—C32—C31—C33	−175.99 (16)	C5—C8—C9—C10	−5.7 (3)
O7—C32—C31—C30	−175.50 (16)	C5—C8—C9—C17	175.09 (16)
O7—C32—C31—C33	3.6 (2)	C5—C8—C27—C26	−176.56 (15)
O3—C14—C13—C15	160.52 (16)	C5—C6—C7—C2	0.7 (4)
O3—C14—C13—C12	−16.0 (2)	C29—C28—C26—C27	69.2 (2)
C24—C22—C23—O5	−169.00 (17)	C29—C28—C26—C18	−111.8 (2)
C24—C22—C23—O6	10.9 (3)	C29—C28—C34—C33	−2.1 (3)
C24—C22—C21—C20	−2.0 (3)	C15—C13—C12—C11	−0.4 (3)
C24—C25—C19—C18	175.55 (16)	C13—C15—C16—C10	1.1 (3)
C24—C25—C19—C20	−2.0 (3)	C13—C12—C11—C10	0.0 (3)
C32—C31—C30—C29	176.78 (16)	C18—C26—C27—C8	1.5 (3)
C32—C31—C33—C34	−178.78 (16)	C18—C19—C20—C21	−177.09 (19)
C28—C26—C27—C8	−179.53 (15)	C16—C10—C11—C12	0.9 (2)
C28—C26—C18—C19	−1.4 (3)	C16—C15—C13—C14	−176.71 (15)
C28—C26—C18—C17	177.02 (16)	C16—C15—C13—C12	−0.2 (2)
C28—C29—C30—C31	2.1 (3)	C30—C31—C33—C34	0.3 (3)
C28—C34—C33—C31	1.9 (3)	C34—C28—C26—C27	−108.97 (19)
C8—C9—C10—C16	−120.06 (19)	C34—C28—C26—C18	70.0 (2)
C8—C9—C10—C11	59.4 (2)	C34—C28—C29—C30	0.1 (3)
C8—C9—C17—C18	1.5 (3)	C17—C9—C10—C16	59.2 (2)
C8—C5—C6—C7	−179.76 (19)	C17—C9—C10—C11	−121.37 (19)
C22—C24—C25—C19	1.5 (3)	C11—C10—C16—C15	−1.5 (2)
C22—C21—C20—C19	1.5 (3)	C33—C31—C30—C29	−2.3 (3)
C26—C28—C29—C30	−178.16 (16)	C21—C22—C23—O5	12.0 (3)
C26—C28—C34—C33	176.15 (17)	C21—C22—C23—O6	−168.11 (18)
C26—C18—C17—C9	2.6 (3)	C1—C2—C7—C6	179.1 (2)
C9—C8—C27—C26	2.7 (3)	C20—C19—C18—C26	−135.20 (19)
C9—C8—C5—C4	−119.61 (19)	C20—C19—C18—C17	46.4 (3)
C9—C8—C5—C6	60.5 (2)	C7—C2—C1—O1	−175.59 (19)
C9—C10—C16—C15	177.99 (15)	C7—C2—C1—O2	4.6 (3)
C9—C10—C11—C12	−178.55 (16)

Symmetry codes: (i) x, y−1, z; (ii) −x+1, −y+1, −z+2; (iii) −x+1, −y, −z+2; (iv) −x, −y+2, −z+2; (v) x−1, y+1, z; (vi) −x+1, −y+2, −z+1; (vii) x, y+1, z; (viii) x+1, y−1, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O4^i	0.84	1.79	2.6051 (18)	164
O10—H10A···O2^ix	0.84 (3)	1.97 (3)	2.795 (2)	168 (3)
O10—H10B···O6^x	0.78 (3)	2.01 (3)	2.787 (2)	173 (3)
O8—H8B···O3^xi	0.83 (3)	1.77 (3)	2.5948 (19)	170 (3)

Symmetry codes: (i) x, y−1, z; (ix) −x+1, −y+1, −z+1; (x) x−1, y, z; (xi) x, y−1, z+1.