In the title compound, [Gd
2(C
8H
4O
4)
2(C
8H
5O
4)
2(H
2O)]·H
2O, the Gd
III ions are nine-coordinated and linked by carboxylate O bridges, giving rise to right- and left-handed inorganic helical chains. The crystal structure is stabilized by intra- and intermolecular O—H
O hydrogen bonds, linking the chains into a three-dimensional framework.
Supporting information
CCDC reference: 618970
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.004 Å
- R factor = 0.023
- wR factor = 0.052
- Data-to-parameter ratio = 14.4
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.12 Ratio
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.53 Ratio
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.08 Ratio
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.24 Ratio
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
4 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: RAPID-AUTO (Rigaku, 2004); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
poly[[aquabis(benzene-1,3-dicarboxylato)bis(3-carboxybenzoato)digadolinium(III)]
monohydrate], [Gd
2(C
8H
4O
4)
2(C
8H
5O
4)
2(H
2O)]·H
2O
top
Crystal data top
[Gd2(C8H4O4)2(C8H5O4)2(H2O)]·H2O | F(000) = 1944 |
Mr = 1009.00 | Dx = 2.198 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 26821 reflections |
a = 10.438 (2) Å | θ = 3.0–27.5° |
b = 13.811 (3) Å | µ = 4.40 mm−1 |
c = 21.254 (4) Å | T = 294 K |
β = 95.60 (3)° | Block, colorless |
V = 3049.3 (11) Å3 | 0.34 × 0.16 × 0.11 mm |
Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID-S IP area-detector diffractometer | 6991 independent reflections |
Radiation source: rotating anode | 6489 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
oscillation scans | θmax = 27.5°, θmin = 3.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −12→13 |
Tmin = 0.303, Tmax = 0.617 | k = −17→17 |
28964 measured reflections | l = −26→27 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.052 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0528P)2 + 0.4415P] where P = (Fo2 + 2Fc2)/3 |
6991 reflections | (Δ/σ)max = 0.006 |
487 parameters | Δρmax = 0.76 e Å−3 |
4 restraints | Δρmin = −0.96 e Å−3 |
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 | Uiso*/Ueq | |
Gd1 | 0.864549 (13) | 0.806971 (9) | 0.239530 (6) | 0.01191 (4) | |
Gd2 | 0.936957 (13) | 1.066614 (9) | 0.190887 (6) | 0.01178 (4) | |
O1 | 0.7281 (2) | 0.69028 (15) | 0.18560 (11) | 0.0226 (5) | |
O1W | 0.4510 (4) | 0.7200 (3) | 0.2363 (2) | 0.0623 (10) | |
O2 | 0.9017 (2) | 0.61710 (14) | 0.22774 (10) | 0.0160 (4) | |
O3 | 0.8838 (2) | 0.96523 (14) | 0.28304 (10) | 0.0151 (4) | |
O4 | 0.7967 (2) | 1.10975 (16) | 0.27597 (10) | 0.0223 (5) | |
O5 | 1.0447 (2) | 0.91150 (14) | 0.19951 (9) | 0.0146 (4) | |
O6 | 1.0040 (2) | 0.77543 (15) | 0.14890 (10) | 0.0194 (5) | |
O7 | 1.0978 (2) | 1.11236 (16) | 0.13263 (11) | 0.0242 (5) | |
O8 | 1.2016 (2) | 1.24629 (16) | 0.16512 (10) | 0.0215 (5) | |
O9 | 1.1157 (2) | 0.99755 (16) | −0.08597 (10) | 0.0246 (5) | |
O10 | 1.2160 (2) | 1.08166 (15) | −0.15369 (10) | 0.0176 (4) | |
O11 | 1.5537 (2) | 1.06443 (19) | 0.10078 (12) | 0.0320 (6) | |
H11 | 1.6076 | 1.0999 | 0.1196 | 0.048* | |
O12 | 1.5052 (3) | 1.0351 (2) | 0.19857 (13) | 0.0453 (8) | |
O13 | 0.9077 (3) | 0.87228 (19) | 0.57368 (11) | 0.0311 (6) | |
H13 | 0.9549 | 0.8316 | 0.5920 | 0.047* | |
O14 | 0.9948 (3) | 0.81699 (18) | 0.48890 (12) | 0.0335 (6) | |
O15 | 0.7723 (2) | 0.17797 (15) | 0.14501 (10) | 0.0186 (4) | |
O16 | 0.9340 (2) | 0.25477 (15) | 0.19693 (10) | 0.0173 (4) | |
O17 | 0.6421 (2) | 0.85936 (19) | 0.25221 (13) | 0.0282 (6) | |
C1 | 0.7912 (3) | 0.6143 (2) | 0.19663 (13) | 0.0141 (6) | |
C2 | 0.7342 (3) | 0.5205 (2) | 0.17353 (14) | 0.0143 (6) | |
C3 | 0.6053 (3) | 0.5184 (2) | 0.14850 (17) | 0.0231 (7) | |
H3A | 0.5569 | 0.5751 | 0.1457 | 0.028* | |
C4 | 0.5503 (3) | 0.4318 (2) | 0.1280 (2) | 0.0330 (9) | |
H4A | 0.4647 | 0.4303 | 0.1112 | 0.040* | |
C5 | 0.6217 (3) | 0.3473 (2) | 0.13223 (17) | 0.0250 (7) | |
H5A | 0.5839 | 0.2893 | 0.1181 | 0.030* | |
C6 | 0.7495 (3) | 0.3484 (2) | 0.15745 (14) | 0.0149 (6) | |
C7 | 0.8055 (3) | 0.4359 (2) | 0.17670 (13) | 0.0130 (5) | |
H7A | 0.8921 | 0.4378 | 0.1919 | 0.016* | |
C8 | 0.8232 (3) | 0.2564 (2) | 0.16666 (13) | 0.0131 (5) | |
C9 | 0.8255 (3) | 1.0361 (2) | 0.30811 (14) | 0.0133 (5) | |
C10 | 0.8039 (3) | 1.0287 (2) | 0.37559 (14) | 0.0157 (6) | |
C11 | 0.7279 (3) | 1.0962 (2) | 0.40333 (15) | 0.0208 (6) | |
H11A | 0.6876 | 1.1456 | 0.3792 | 0.025* | |
C12 | 0.7127 (4) | 1.0892 (3) | 0.46735 (16) | 0.0280 (8) | |
H12A | 0.6610 | 1.1336 | 0.4859 | 0.034* | |
C13 | 0.7740 (3) | 1.0167 (3) | 0.50365 (15) | 0.0258 (7) | |
H13A | 0.7629 | 1.0123 | 0.5464 | 0.031* | |
C14 | 0.8521 (3) | 0.9502 (2) | 0.47630 (15) | 0.0187 (6) | |
C15 | 0.8653 (3) | 0.9559 (2) | 0.41215 (14) | 0.0173 (6) | |
H15A | 0.9156 | 0.9107 | 0.3935 | 0.021* | |
C16 | 0.9253 (3) | 0.8728 (2) | 0.51272 (16) | 0.0222 (7) | |
C17 | 1.0724 (3) | 0.8500 (2) | 0.15777 (13) | 0.0134 (6) | |
C18 | 1.1844 (3) | 0.8717 (2) | 0.12172 (15) | 0.0176 (6) | |
C19 | 1.1876 (3) | 0.8362 (2) | 0.06063 (16) | 0.0228 (7) | |
H19A | 1.1229 | 0.7951 | 0.0433 | 0.027* | |
C20 | 1.2869 (4) | 0.8619 (3) | 0.02580 (17) | 0.0274 (8) | |
H20A | 1.2883 | 0.8386 | −0.0152 | 0.033* | |
C21 | 1.3843 (3) | 0.9220 (2) | 0.05132 (16) | 0.0237 (7) | |
H21A | 1.4509 | 0.9393 | 0.0275 | 0.028* | |
C22 | 1.3827 (3) | 0.9566 (2) | 0.11286 (15) | 0.0195 (6) | |
C23 | 1.2825 (3) | 0.9310 (2) | 0.14809 (15) | 0.0199 (6) | |
H23A | 1.2813 | 0.9537 | 0.1892 | 0.024* | |
C24 | 1.4846 (3) | 1.0221 (2) | 0.14208 (17) | 0.0251 (7) | |
C25 | 1.1729 (3) | 1.1808 (2) | 0.12481 (14) | 0.0155 (6) | |
C26 | 1.2328 (3) | 1.1839 (2) | 0.06377 (14) | 0.0134 (5) | |
C27 | 1.3271 (3) | 1.2520 (2) | 0.05462 (15) | 0.0183 (6) | |
H27A | 1.3565 | 1.2931 | 0.0876 | 0.022* | |
C28 | 1.3777 (3) | 1.2594 (2) | −0.00308 (16) | 0.0232 (7) | |
H28A | 1.4418 | 1.3046 | −0.0085 | 0.028* | |
C29 | 1.3330 (3) | 1.1994 (2) | −0.05269 (15) | 0.0193 (6) | |
H29A | 1.3655 | 1.2052 | −0.0917 | 0.023* | |
C30 | 1.2388 (3) | 1.1303 (2) | −0.04373 (13) | 0.0139 (6) | |
C31 | 1.1898 (3) | 1.1221 (2) | 0.01440 (14) | 0.0145 (6) | |
H31A | 1.1282 | 1.0752 | 0.0204 | 0.017* | |
C32 | 1.1877 (3) | 1.0664 (2) | −0.09731 (14) | 0.0151 (6) | |
H17A | 0.604 (5) | 0.910 (2) | 0.239 (2) | 0.066 (17)* | |
H17B | 0.582 (3) | 0.818 (3) | 0.249 (2) | 0.055 (15)* | |
H1WB | 0.482 (8) | 0.671 (4) | 0.257 (4) | 0.16 (4)* | |
H1WA | 0.3715 (16) | 0.709 (4) | 0.228 (3) | 0.08 (2)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Gd1 | 0.01497 (7) | 0.00933 (7) | 0.01147 (7) | −0.00017 (5) | 0.00146 (5) | 0.00081 (5) |
Gd2 | 0.01479 (7) | 0.00923 (7) | 0.01131 (7) | −0.00099 (5) | 0.00124 (5) | −0.00023 (5) |
O1 | 0.0243 (12) | 0.0118 (10) | 0.0299 (13) | 0.0020 (9) | −0.0070 (10) | −0.0019 (9) |
O1W | 0.038 (2) | 0.048 (2) | 0.101 (3) | −0.0083 (17) | 0.005 (2) | 0.004 (2) |
O2 | 0.0158 (10) | 0.0139 (10) | 0.0170 (10) | −0.0012 (8) | −0.0045 (8) | −0.0010 (8) |
O3 | 0.0186 (11) | 0.0115 (9) | 0.0159 (10) | 0.0001 (8) | 0.0046 (9) | −0.0014 (8) |
O4 | 0.0292 (13) | 0.0203 (11) | 0.0184 (11) | 0.0105 (9) | 0.0078 (10) | 0.0073 (9) |
O5 | 0.0161 (10) | 0.0143 (10) | 0.0137 (10) | 0.0022 (8) | 0.0019 (8) | −0.0019 (8) |
O6 | 0.0230 (11) | 0.0147 (10) | 0.0215 (11) | −0.0042 (9) | 0.0069 (9) | −0.0033 (8) |
O7 | 0.0318 (13) | 0.0230 (11) | 0.0202 (12) | −0.0143 (10) | 0.0145 (10) | −0.0067 (9) |
O8 | 0.0272 (12) | 0.0235 (11) | 0.0147 (11) | −0.0075 (9) | 0.0067 (9) | −0.0092 (9) |
O9 | 0.0372 (14) | 0.0220 (11) | 0.0142 (11) | −0.0111 (10) | 0.0008 (10) | −0.0040 (9) |
O10 | 0.0200 (11) | 0.0222 (11) | 0.0106 (10) | 0.0040 (9) | 0.0016 (8) | −0.0004 (8) |
O11 | 0.0220 (13) | 0.0380 (15) | 0.0359 (15) | −0.0135 (11) | 0.0017 (11) | 0.0055 (11) |
O12 | 0.0479 (18) | 0.0574 (19) | 0.0301 (16) | −0.0225 (15) | 0.0007 (13) | −0.0058 (13) |
O13 | 0.0410 (16) | 0.0345 (14) | 0.0179 (12) | 0.0074 (12) | 0.0036 (11) | 0.0114 (10) |
O14 | 0.0403 (15) | 0.0305 (13) | 0.0291 (14) | 0.0126 (12) | 0.0011 (12) | 0.0065 (11) |
O15 | 0.0192 (11) | 0.0115 (10) | 0.0238 (12) | −0.0001 (8) | −0.0045 (9) | −0.0020 (8) |
O16 | 0.0153 (10) | 0.0142 (10) | 0.0214 (11) | 0.0023 (8) | −0.0040 (9) | 0.0004 (8) |
O17 | 0.0195 (12) | 0.0262 (13) | 0.0398 (15) | 0.0046 (11) | 0.0066 (11) | 0.0116 (11) |
C1 | 0.0158 (14) | 0.0142 (14) | 0.0124 (14) | −0.0015 (11) | 0.0019 (11) | 0.0004 (10) |
C2 | 0.0156 (14) | 0.0120 (13) | 0.0150 (14) | −0.0026 (11) | 0.0006 (11) | 0.0005 (10) |
C3 | 0.0157 (15) | 0.0151 (15) | 0.037 (2) | 0.0041 (12) | −0.0029 (14) | −0.0022 (13) |
C4 | 0.0179 (16) | 0.0166 (16) | 0.061 (3) | −0.0018 (13) | −0.0121 (17) | −0.0042 (15) |
C5 | 0.0195 (16) | 0.0123 (14) | 0.041 (2) | −0.0041 (12) | −0.0086 (14) | −0.0015 (13) |
C6 | 0.0152 (14) | 0.0125 (13) | 0.0169 (14) | 0.0007 (11) | −0.0001 (11) | 0.0010 (10) |
C7 | 0.0125 (13) | 0.0127 (13) | 0.0130 (14) | −0.0003 (10) | −0.0027 (11) | 0.0000 (10) |
C8 | 0.0160 (14) | 0.0123 (13) | 0.0109 (13) | −0.0016 (11) | 0.0006 (11) | 0.0015 (10) |
C9 | 0.0117 (13) | 0.0153 (13) | 0.0129 (14) | 0.0001 (11) | 0.0016 (11) | 0.0001 (10) |
C10 | 0.0158 (14) | 0.0173 (14) | 0.0141 (14) | −0.0014 (11) | 0.0024 (12) | −0.0004 (11) |
C11 | 0.0227 (16) | 0.0211 (15) | 0.0187 (16) | 0.0072 (13) | 0.0028 (13) | 0.0030 (12) |
C12 | 0.0333 (19) | 0.0316 (18) | 0.0205 (17) | 0.0123 (15) | 0.0097 (15) | −0.0028 (14) |
C13 | 0.0332 (19) | 0.0324 (18) | 0.0130 (15) | 0.0031 (15) | 0.0078 (14) | 0.0003 (13) |
C14 | 0.0185 (15) | 0.0195 (15) | 0.0179 (15) | −0.0009 (12) | −0.0002 (12) | 0.0023 (12) |
C15 | 0.0204 (15) | 0.0155 (14) | 0.0162 (15) | 0.0010 (12) | 0.0019 (12) | −0.0019 (11) |
C16 | 0.0215 (16) | 0.0208 (15) | 0.0234 (17) | −0.0050 (13) | −0.0024 (13) | 0.0042 (12) |
C17 | 0.0120 (13) | 0.0146 (13) | 0.0132 (14) | 0.0025 (11) | −0.0005 (11) | 0.0001 (10) |
C18 | 0.0174 (15) | 0.0169 (14) | 0.0191 (15) | 0.0012 (12) | 0.0041 (12) | 0.0004 (11) |
C19 | 0.0249 (17) | 0.0211 (16) | 0.0232 (17) | −0.0053 (13) | 0.0061 (14) | −0.0054 (12) |
C20 | 0.0339 (19) | 0.0286 (18) | 0.0213 (17) | −0.0046 (15) | 0.0109 (15) | −0.0052 (13) |
C21 | 0.0207 (16) | 0.0256 (16) | 0.0266 (18) | −0.0007 (13) | 0.0115 (14) | 0.0032 (13) |
C22 | 0.0165 (15) | 0.0195 (15) | 0.0223 (16) | −0.0001 (12) | 0.0014 (13) | 0.0021 (12) |
C23 | 0.0229 (16) | 0.0205 (15) | 0.0170 (15) | −0.0009 (12) | 0.0050 (13) | 0.0003 (11) |
C24 | 0.0187 (16) | 0.0256 (17) | 0.0307 (19) | −0.0014 (13) | 0.0014 (14) | 0.0016 (14) |
C25 | 0.0149 (14) | 0.0173 (14) | 0.0140 (14) | −0.0002 (11) | 0.0002 (11) | −0.0028 (11) |
C26 | 0.0122 (13) | 0.0145 (13) | 0.0134 (14) | −0.0005 (11) | 0.0003 (11) | −0.0015 (10) |
C27 | 0.0151 (14) | 0.0208 (15) | 0.0185 (15) | −0.0068 (12) | 0.0000 (12) | −0.0052 (11) |
C28 | 0.0204 (16) | 0.0263 (17) | 0.0235 (17) | −0.0095 (13) | 0.0047 (13) | −0.0009 (13) |
C29 | 0.0188 (15) | 0.0241 (16) | 0.0155 (15) | −0.0015 (12) | 0.0041 (12) | 0.0014 (11) |
C30 | 0.0157 (14) | 0.0150 (13) | 0.0105 (13) | 0.0008 (11) | −0.0010 (11) | 0.0001 (10) |
C31 | 0.0157 (14) | 0.0147 (13) | 0.0133 (14) | −0.0040 (11) | 0.0018 (11) | −0.0012 (10) |
C32 | 0.0179 (14) | 0.0167 (14) | 0.0103 (14) | 0.0060 (11) | −0.0006 (11) | −0.0001 (10) |
Geometric parameters (Å, º) top
Gd1—O8i | 2.358 (2) | O17—H17A | 0.84 (3) |
Gd1—O1 | 2.371 (2) | O17—H17B | 0.85 (4) |
Gd1—O3 | 2.374 (2) | C1—C2 | 1.489 (4) |
Gd1—O10ii | 2.470 (2) | C2—C7 | 1.383 (4) |
Gd1—O17 | 2.472 (2) | C2—C3 | 1.398 (4) |
Gd1—O16iii | 2.492 (2) | C3—C4 | 1.378 (5) |
Gd1—O6 | 2.563 (2) | C3—H3A | 0.9300 |
Gd1—O5 | 2.580 (2) | C4—C5 | 1.384 (5) |
Gd1—O2 | 2.666 (2) | C4—H4A | 0.9300 |
Gd1—C1 | 2.891 (3) | C5—C6 | 1.388 (4) |
Gd1—C17 | 2.969 (3) | C5—H5A | 0.9300 |
Gd1—Gd2 | 3.8278 (7) | C6—C7 | 1.387 (4) |
Gd2—O7 | 2.271 (2) | C6—C8 | 1.489 (4) |
Gd2—O2iii | 2.397 (2) | C7—H7A | 0.9300 |
Gd2—O9ii | 2.413 (2) | C8—Gd2v | 2.902 (3) |
Gd2—O5 | 2.418 (2) | C9—C10 | 1.477 (4) |
Gd2—O15iv | 2.438 (2) | C10—C15 | 1.388 (4) |
Gd2—O4 | 2.507 (2) | C10—C11 | 1.392 (4) |
Gd2—O3 | 2.513 (2) | C11—C12 | 1.388 (4) |
Gd2—O16iv | 2.602 (2) | C11—H11A | 0.9300 |
Gd2—O10ii | 2.669 (2) | C12—C13 | 1.382 (5) |
Gd2—C9 | 2.882 (3) | C12—H12A | 0.9300 |
Gd2—C8iv | 2.902 (3) | C13—C14 | 1.392 (4) |
Gd2—C32ii | 2.919 (3) | C13—H13A | 0.9300 |
O1—C1 | 1.249 (4) | C14—C15 | 1.386 (4) |
O1W—H1WB | 0.85 (7) | C14—C16 | 1.487 (4) |
O1W—H1WA | 0.846 (10) | C15—H15A | 0.9300 |
O2—C1 | 1.273 (4) | C17—C18 | 1.490 (4) |
O2—Gd2i | 2.397 (2) | C18—C23 | 1.387 (5) |
O3—C9 | 1.295 (3) | C18—C19 | 1.391 (4) |
O4—C9 | 1.245 (4) | C19—C20 | 1.377 (4) |
O5—C17 | 1.282 (3) | C19—H19A | 0.9300 |
O6—C17 | 1.256 (4) | C20—C21 | 1.382 (5) |
O7—C25 | 1.250 (4) | C20—H20A | 0.9300 |
O8—C25 | 1.261 (4) | C21—C22 | 1.394 (5) |
O8—Gd1iii | 2.358 (2) | C21—H21A | 0.9300 |
O9—C32 | 1.250 (4) | C22—C23 | 1.390 (4) |
O9—Gd2ii | 2.413 (2) | C22—C24 | 1.485 (5) |
O10—C32 | 1.279 (3) | C23—H23A | 0.9300 |
O10—Gd1ii | 2.470 (2) | C25—C26 | 1.494 (4) |
O10—Gd2ii | 2.669 (2) | C26—C27 | 1.388 (4) |
O11—C24 | 1.325 (4) | C26—C31 | 1.393 (4) |
O11—H11 | 0.8200 | C27—C28 | 1.386 (4) |
O12—C24 | 1.212 (4) | C27—H27A | 0.9300 |
O13—C16 | 1.326 (4) | C28—C29 | 1.385 (4) |
O13—H13 | 0.8200 | C28—H28A | 0.9300 |
O14—C16 | 1.203 (4) | C29—C30 | 1.396 (4) |
O15—C8 | 1.272 (4) | C29—H29A | 0.9300 |
O15—Gd2v | 2.438 (2) | C30—C31 | 1.387 (4) |
O16—C8 | 1.268 (4) | C30—C32 | 1.497 (4) |
O16—Gd1i | 2.492 (2) | C31—H31A | 0.9300 |
O16—Gd2v | 2.602 (2) | C32—Gd2ii | 2.919 (3) |
| | | |
O8i—Gd1—O1 | 87.80 (8) | Gd2i—O2—Gd1 | 108.47 (8) |
O8i—Gd1—O3 | 90.76 (7) | C9—O3—Gd1 | 146.21 (18) |
O1—Gd1—O3 | 146.95 (7) | C9—O3—Gd2 | 92.73 (16) |
O8i—Gd1—O10ii | 138.51 (7) | Gd1—O3—Gd2 | 103.07 (7) |
O1—Gd1—O10ii | 85.47 (8) | C9—O4—Gd2 | 94.29 (17) |
O3—Gd1—O10ii | 73.99 (7) | C17—O5—Gd2 | 132.04 (19) |
O8i—Gd1—O17 | 69.72 (8) | C17—O5—Gd1 | 94.47 (17) |
O1—Gd1—O17 | 74.06 (9) | Gd2—O5—Gd1 | 99.92 (7) |
O3—Gd1—O17 | 74.51 (8) | C17—O6—Gd1 | 95.95 (17) |
O10ii—Gd1—O17 | 69.06 (8) | C25—O7—Gd2 | 142.2 (2) |
O8i—Gd1—O16iii | 74.55 (8) | C25—O8—Gd1iii | 140.26 (19) |
O1—Gd1—O16iii | 120.04 (7) | C32—O9—Gd2ii | 100.85 (18) |
O3—Gd1—O16iii | 91.16 (7) | C32—O10—Gd1ii | 134.50 (18) |
O10ii—Gd1—O16iii | 142.07 (7) | C32—O10—Gd2ii | 87.99 (17) |
O17—Gd1—O16iii | 141.03 (8) | Gd1ii—O10—Gd2ii | 96.22 (8) |
O8i—Gd1—O6 | 145.19 (7) | C24—O11—H11 | 109.5 |
O1—Gd1—O6 | 83.08 (8) | C16—O13—H13 | 109.5 |
O3—Gd1—O6 | 114.61 (7) | C8—O15—Gd2v | 98.01 (18) |
O10ii—Gd1—O6 | 74.22 (7) | C8—O16—Gd1i | 161.77 (19) |
O17—Gd1—O6 | 137.76 (9) | C8—O16—Gd2v | 90.40 (16) |
O16iii—Gd1—O6 | 81.20 (7) | Gd1i—O16—Gd2v | 107.59 (7) |
O8i—Gd1—O5 | 140.02 (8) | Gd1—O17—H17A | 129 (4) |
O1—Gd1—O5 | 130.07 (7) | Gd1—O17—H17B | 119 (3) |
O3—Gd1—O5 | 64.94 (7) | H17A—O17—H17B | 102 (5) |
O10ii—Gd1—O5 | 67.33 (7) | O1—C1—O2 | 120.5 (3) |
O17—Gd1—O5 | 126.50 (7) | O1—C1—C2 | 118.8 (3) |
O16iii—Gd1—O5 | 74.75 (7) | O2—C1—C2 | 120.7 (3) |
O6—Gd1—O5 | 50.32 (6) | O1—C1—Gd1 | 53.47 (15) |
O8i—Gd1—O2 | 77.80 (7) | O2—C1—Gd1 | 67.04 (15) |
O1—Gd1—O2 | 51.11 (7) | C2—C1—Gd1 | 171.8 (2) |
O3—Gd1—O2 | 159.14 (7) | C7—C2—C3 | 119.7 (3) |
O10ii—Gd1—O2 | 125.81 (7) | C7—C2—C1 | 121.5 (3) |
O17—Gd1—O2 | 116.42 (8) | C3—C2—C1 | 118.8 (3) |
O16iii—Gd1—O2 | 69.12 (7) | C4—C3—C2 | 119.6 (3) |
O6—Gd1—O2 | 70.34 (6) | C4—C3—H3A | 120.2 |
O5—Gd1—O2 | 113.70 (6) | C2—C3—H3A | 120.2 |
O8i—Gd1—C1 | 81.56 (8) | C3—C4—C5 | 120.4 (3) |
O1—Gd1—C1 | 25.05 (8) | C3—C4—H4A | 119.8 |
O3—Gd1—C1 | 168.46 (7) | C5—C4—H4A | 119.8 |
O10ii—Gd1—C1 | 106.24 (8) | C4—C5—C6 | 120.5 (3) |
O17—Gd1—C1 | 94.66 (9) | C4—C5—H5A | 119.8 |
O16iii—Gd1—C1 | 95.05 (8) | C6—C5—H5A | 119.8 |
O6—Gd1—C1 | 76.04 (7) | C7—C6—C5 | 119.0 (3) |
O5—Gd1—C1 | 126.15 (7) | C7—C6—C8 | 120.6 (3) |
O2—Gd1—C1 | 26.07 (7) | C5—C6—C8 | 120.4 (3) |
O8i—Gd1—C17 | 150.01 (8) | C2—C7—C6 | 120.8 (3) |
O1—Gd1—C17 | 106.96 (8) | C2—C7—H7A | 119.6 |
O3—Gd1—C17 | 90.28 (7) | C6—C7—H7A | 119.6 |
O10ii—Gd1—C17 | 70.04 (7) | O16—C8—O15 | 119.8 (3) |
O17—Gd1—C17 | 138.86 (8) | O16—C8—C6 | 121.0 (3) |
O16iii—Gd1—C17 | 75.46 (8) | O15—C8—C6 | 119.2 (3) |
O6—Gd1—C17 | 24.88 (7) | O16—C8—Gd2v | 63.71 (15) |
O5—Gd1—C17 | 25.50 (7) | O15—C8—Gd2v | 56.27 (15) |
O2—Gd1—C17 | 91.16 (7) | C6—C8—Gd2v | 172.53 (19) |
C1—Gd1—C17 | 100.69 (8) | O4—C9—O3 | 119.3 (3) |
O8i—Gd1—Gd2 | 130.34 (6) | O4—C9—C10 | 122.5 (3) |
O1—Gd1—Gd2 | 129.15 (6) | O3—C9—C10 | 118.0 (3) |
O3—Gd1—Gd2 | 39.76 (5) | O4—C9—Gd2 | 60.18 (15) |
O10ii—Gd1—Gd2 | 43.87 (5) | O3—C9—Gd2 | 60.60 (14) |
O17—Gd1—Gd2 | 88.14 (6) | C10—C9—Gd2 | 164.3 (2) |
O16iii—Gd1—Gd2 | 103.83 (5) | C15—C10—C11 | 119.9 (3) |
O6—Gd1—Gd2 | 79.32 (5) | C15—C10—C9 | 119.2 (3) |
O5—Gd1—Gd2 | 38.48 (4) | C11—C10—C9 | 120.8 (3) |
O2—Gd1—Gd2 | 149.50 (5) | C12—C11—C10 | 119.5 (3) |
C1—Gd1—Gd2 | 146.11 (6) | C12—C11—H11A | 120.2 |
C17—Gd1—Gd2 | 58.65 (5) | C10—C11—H11A | 120.2 |
O7—Gd2—O2iii | 78.92 (8) | C13—C12—C11 | 120.4 (3) |
O7—Gd2—O9ii | 73.25 (8) | C13—C12—H12A | 119.8 |
O2iii—Gd2—O9ii | 148.69 (8) | C11—C12—H12A | 119.8 |
O7—Gd2—O5 | 85.68 (8) | C12—C13—C14 | 120.2 (3) |
O2iii—Gd2—O5 | 85.08 (7) | C12—C13—H13A | 119.9 |
O9ii—Gd2—O5 | 78.86 (8) | C14—C13—H13A | 119.9 |
O7—Gd2—O15iv | 97.83 (8) | C15—C14—C13 | 119.5 (3) |
O2iii—Gd2—O15iv | 121.55 (7) | C15—C14—C16 | 117.3 (3) |
O9ii—Gd2—O15iv | 76.94 (8) | C13—C14—C16 | 123.3 (3) |
O5—Gd2—O15iv | 153.35 (7) | C14—C15—C10 | 120.5 (3) |
O7—Gd2—O4 | 147.36 (8) | C14—C15—H15A | 119.8 |
O2iii—Gd2—O4 | 80.15 (8) | C10—C15—H15A | 119.8 |
O9ii—Gd2—O4 | 131.13 (8) | O14—C16—O13 | 123.7 (3) |
O5—Gd2—O4 | 117.12 (7) | O14—C16—C14 | 122.8 (3) |
O15iv—Gd2—O4 | 72.55 (7) | O13—C16—C14 | 113.5 (3) |
O7—Gd2—O3 | 144.20 (8) | O6—C17—O5 | 119.0 (3) |
O2iii—Gd2—O3 | 78.03 (7) | O6—C17—C18 | 123.4 (3) |
O9ii—Gd2—O3 | 117.91 (7) | O5—C17—C18 | 117.6 (3) |
O5—Gd2—O3 | 65.40 (7) | O6—C17—Gd1 | 59.16 (14) |
O15iv—Gd2—O3 | 117.56 (7) | O5—C17—Gd1 | 60.03 (14) |
O4—Gd2—O3 | 51.79 (7) | C18—C17—Gd1 | 175.1 (2) |
O7—Gd2—O16iv | 76.23 (7) | C23—C18—C19 | 120.1 (3) |
O2iii—Gd2—O16iv | 71.62 (7) | C23—C18—C17 | 119.8 (3) |
O9ii—Gd2—O16iv | 114.19 (7) | C19—C18—C17 | 120.1 (3) |
O5—Gd2—O16iv | 152.71 (7) | C20—C19—C18 | 119.9 (3) |
O15iv—Gd2—O16iv | 51.56 (7) | C20—C19—H19A | 120.0 |
O4—Gd2—O16iv | 73.53 (7) | C18—C19—H19A | 120.0 |
O3—Gd2—O16iv | 120.89 (6) | C19—C20—C21 | 120.5 (3) |
O7—Gd2—O10ii | 120.32 (7) | C19—C20—H20A | 119.8 |
O2iii—Gd2—O10ii | 142.65 (7) | C21—C20—H20A | 119.8 |
O9ii—Gd2—O10ii | 50.85 (7) | C20—C21—C22 | 119.9 (3) |
O5—Gd2—O10ii | 66.61 (7) | C20—C21—H21A | 120.1 |
O15iv—Gd2—O10ii | 89.29 (7) | C22—C21—H21A | 120.1 |
O4—Gd2—O10ii | 91.23 (7) | C23—C22—C21 | 119.8 (3) |
O3—Gd2—O10ii | 68.42 (7) | C23—C22—C24 | 118.4 (3) |
O16iv—Gd2—O10ii | 140.47 (7) | C21—C22—C24 | 121.8 (3) |
O7—Gd2—C9 | 153.43 (9) | C18—C23—C22 | 119.8 (3) |
O2iii—Gd2—C9 | 74.51 (8) | C18—C23—H23A | 120.1 |
O9ii—Gd2—C9 | 132.13 (8) | C22—C23—H23A | 120.1 |
O5—Gd2—C9 | 91.66 (7) | O12—C24—O11 | 122.3 (3) |
O15iv—Gd2—C9 | 96.30 (8) | O12—C24—C22 | 123.7 (3) |
O4—Gd2—C9 | 25.53 (7) | O11—C24—C22 | 113.9 (3) |
O3—Gd2—C9 | 26.67 (7) | O7—C25—O8 | 124.2 (3) |
O16iv—Gd2—C9 | 95.48 (7) | O7—C25—C26 | 117.3 (3) |
O10ii—Gd2—C9 | 82.16 (7) | O8—C25—C26 | 118.6 (3) |
O7—Gd2—C8iv | 87.91 (8) | C27—C26—C31 | 119.4 (3) |
O2iii—Gd2—C8iv | 96.42 (8) | C27—C26—C25 | 120.2 (3) |
O9ii—Gd2—C8iv | 96.63 (8) | C31—C26—C25 | 120.4 (3) |
O5—Gd2—C8iv | 173.02 (7) | C28—C27—C26 | 120.7 (3) |
O15iv—Gd2—C8iv | 25.72 (8) | C28—C27—H27A | 119.6 |
O4—Gd2—C8iv | 69.87 (7) | C26—C27—H27A | 119.6 |
O3—Gd2—C8iv | 121.58 (7) | C29—C28—C27 | 120.0 (3) |
O16iv—Gd2—C8iv | 25.90 (7) | C29—C28—H28A | 120.0 |
O10ii—Gd2—C8iv | 114.69 (8) | C27—C28—H28A | 120.0 |
C9—Gd2—C8iv | 95.32 (8) | C28—C29—C30 | 119.6 (3) |
O7—Gd2—C32ii | 96.18 (8) | C28—C29—H29A | 120.2 |
O2iii—Gd2—C32ii | 155.49 (7) | C30—C29—H29A | 120.2 |
O9ii—Gd2—C32ii | 24.88 (8) | C31—C30—C29 | 120.2 (3) |
O5—Gd2—C32ii | 70.54 (8) | C31—C30—C32 | 119.6 (3) |
O15iv—Gd2—C32ii | 82.81 (8) | C29—C30—C32 | 120.2 (3) |
O4—Gd2—C32ii | 112.85 (8) | C30—C31—C26 | 120.1 (3) |
O3—Gd2—C32ii | 93.60 (8) | C30—C31—H31A | 120.0 |
O16iv—Gd2—C32ii | 130.97 (7) | C26—C31—H31A | 120.0 |
O10ii—Gd2—C32ii | 25.98 (7) | O9—C32—O10 | 120.3 (3) |
C9—Gd2—C32ii | 107.85 (8) | O9—C32—C30 | 118.6 (3) |
C8iv—Gd2—C32ii | 107.47 (8) | O10—C32—C30 | 121.2 (3) |
C1—O1—Gd1 | 101.49 (19) | O9—C32—Gd2ii | 54.27 (15) |
H1WB—O1W—H1WA | 106 (7) | O10—C32—Gd2ii | 66.03 (16) |
C1—O2—Gd2i | 154.59 (18) | C30—C32—Gd2ii | 172.5 (2) |
C1—O2—Gd1 | 86.89 (16) | | |
| | | |
O8i—Gd1—O1—C1 | −74.66 (19) | O10ii—Gd1—C1—O2 | 142.33 (15) |
O3—Gd1—O1—C1 | −162.66 (16) | O17—Gd1—C1—O2 | −148.14 (16) |
O10ii—Gd1—O1—C1 | 146.31 (19) | O16iii—Gd1—C1—O2 | −5.93 (16) |
O17—Gd1—O1—C1 | −144.2 (2) | O6—Gd1—C1—O2 | 73.69 (16) |
O16iii—Gd1—O1—C1 | −3.9 (2) | O5—Gd1—C1—O2 | 68.86 (18) |
O6—Gd1—O1—C1 | 71.68 (18) | C17—Gd1—C1—O2 | 70.20 (16) |
O5—Gd1—O1—C1 | 91.19 (19) | Gd2—Gd1—C1—O2 | 118.25 (15) |
O2—Gd1—O1—C1 | 1.41 (16) | O1—C1—C2—C7 | 171.2 (3) |
C17—Gd1—O1—C1 | 78.78 (19) | O2—C1—C2—C7 | −9.6 (4) |
Gd2—Gd1—O1—C1 | 141.83 (16) | O1—C1—C2—C3 | −9.2 (4) |
O8i—Gd1—O2—C1 | 95.76 (17) | O2—C1—C2—C3 | 170.0 (3) |
O1—Gd1—O2—C1 | −1.36 (15) | C7—C2—C3—C4 | 0.8 (5) |
O3—Gd1—O2—C1 | 153.79 (19) | C1—C2—C3—C4 | −178.8 (3) |
O10ii—Gd1—O2—C1 | −46.34 (18) | C2—C3—C4—C5 | 0.2 (6) |
O17—Gd1—O2—C1 | 35.98 (18) | C3—C4—C5—C6 | 0.2 (6) |
O16iii—Gd1—O2—C1 | 173.68 (17) | C4—C5—C6—C7 | −1.7 (5) |
O6—Gd1—O2—C1 | −98.48 (17) | C4—C5—C6—C8 | 175.2 (3) |
O5—Gd1—O2—C1 | −124.67 (16) | C3—C2—C7—C6 | −2.3 (4) |
C17—Gd1—O2—C1 | −112.37 (16) | C1—C2—C7—C6 | 177.3 (3) |
Gd2—Gd1—O2—C1 | −104.58 (16) | C5—C6—C7—C2 | 2.8 (4) |
O8i—Gd1—O2—Gd2i | −63.56 (9) | C8—C6—C7—C2 | −174.1 (3) |
O1—Gd1—O2—Gd2i | −160.67 (12) | Gd1i—O16—C8—O15 | −175.6 (4) |
O3—Gd1—O2—Gd2i | −5.5 (2) | Gd2v—O16—C8—O15 | −4.9 (3) |
O10ii—Gd1—O2—Gd2i | 154.34 (7) | Gd1i—O16—C8—C6 | 2.7 (8) |
O17—Gd1—O2—Gd2i | −123.33 (9) | Gd2v—O16—C8—C6 | 173.4 (2) |
O16iii—Gd1—O2—Gd2i | 14.37 (7) | Gd1i—O16—C8—Gd2v | −170.7 (6) |
O6—Gd1—O2—Gd2i | 102.21 (9) | Gd2v—O15—C8—O16 | 5.3 (3) |
O5—Gd1—O2—Gd2i | 76.02 (9) | Gd2v—O15—C8—C6 | −173.1 (2) |
C1—Gd1—O2—Gd2i | −159.3 (2) | C7—C6—C8—O16 | 6.1 (4) |
C17—Gd1—O2—Gd2i | 88.32 (9) | C5—C6—C8—O16 | −170.8 (3) |
Gd2—Gd1—O2—Gd2i | 96.11 (10) | C7—C6—C8—O15 | −175.6 (3) |
O8i—Gd1—O3—C9 | −59.2 (3) | C5—C6—C8—O15 | 7.5 (4) |
O1—Gd1—O3—C9 | 27.9 (4) | Gd2—O4—C9—O3 | −13.8 (3) |
O10ii—Gd1—O3—C9 | 81.7 (3) | Gd2—O4—C9—C10 | 161.9 (3) |
O17—Gd1—O3—C9 | 9.5 (3) | Gd1—O3—C9—O4 | −104.8 (4) |
O16iii—Gd1—O3—C9 | −133.8 (3) | Gd2—O3—C9—O4 | 13.7 (3) |
O6—Gd1—O3—C9 | 145.4 (3) | Gd1—O3—C9—C10 | 79.3 (4) |
O5—Gd1—O3—C9 | 153.7 (4) | Gd2—O3—C9—C10 | −162.2 (2) |
O2—Gd1—O3—C9 | −115.2 (3) | Gd1—O3—C9—Gd2 | −118.6 (3) |
C1—Gd1—O3—C9 | −11.2 (6) | O7—Gd2—C9—O4 | 100.5 (2) |
C17—Gd1—O3—C9 | 150.8 (3) | O2iii—Gd2—C9—O4 | 99.68 (19) |
Gd2—Gd1—O3—C9 | 115.8 (4) | O9ii—Gd2—C9—O4 | −99.4 (2) |
O8i—Gd1—O3—Gd2 | −174.99 (8) | O5—Gd2—C9—O4 | −175.89 (19) |
O1—Gd1—O3—Gd2 | −87.86 (14) | O15iv—Gd2—C9—O4 | −21.4 (2) |
O10ii—Gd1—O3—Gd2 | −34.13 (7) | O3—Gd2—C9—O4 | −166.2 (3) |
O17—Gd1—O3—Gd2 | −106.29 (10) | O16iv—Gd2—C9—O4 | 30.49 (19) |
O16iii—Gd1—O3—Gd2 | 110.45 (8) | O10ii—Gd2—C9—O4 | −109.77 (19) |
O6—Gd1—O3—Gd2 | 29.60 (10) | C8iv—Gd2—C9—O4 | 4.5 (2) |
O5—Gd1—O3—Gd2 | 37.90 (7) | C32ii—Gd2—C9—O4 | −105.81 (19) |
O2—Gd1—O3—Gd2 | 128.99 (16) | O7—Gd2—C9—O3 | −93.4 (2) |
C1—Gd1—O3—Gd2 | −126.9 (4) | O2iii—Gd2—C9—O3 | −94.14 (17) |
C17—Gd1—O3—Gd2 | 34.98 (8) | O9ii—Gd2—C9—O3 | 66.7 (2) |
O7—Gd2—O3—C9 | 130.25 (18) | O5—Gd2—C9—O3 | −9.70 (17) |
O2iii—Gd2—O3—C9 | 79.28 (17) | O15iv—Gd2—C9—O3 | 144.82 (16) |
O9ii—Gd2—O3—C9 | −129.56 (17) | O4—Gd2—C9—O3 | 166.2 (3) |
O5—Gd2—O3—C9 | 169.32 (18) | O16iv—Gd2—C9—O3 | −163.33 (16) |
O15iv—Gd2—O3—C9 | −40.24 (18) | O10ii—Gd2—C9—O3 | 56.41 (16) |
O4—Gd2—O3—C9 | −7.53 (16) | C8iv—Gd2—C9—O3 | 170.66 (17) |
O16iv—Gd2—O3—C9 | 19.44 (19) | C32ii—Gd2—C9—O3 | 60.37 (18) |
O10ii—Gd2—O3—C9 | −117.44 (18) | O7—Gd2—C9—C10 | −4.1 (8) |
C8iv—Gd2—O3—C9 | −10.94 (19) | O2iii—Gd2—C9—C10 | −4.9 (7) |
C32ii—Gd2—O3—C9 | −124.00 (17) | O9ii—Gd2—C9—C10 | 156.0 (7) |
O7—Gd2—O3—Gd1 | −79.84 (14) | O5—Gd2—C9—C10 | 79.6 (7) |
O2iii—Gd2—O3—Gd1 | −130.80 (9) | O15iv—Gd2—C9—C10 | −125.9 (7) |
O9ii—Gd2—O3—Gd1 | 20.36 (11) | O4—Gd2—C9—C10 | −104.6 (8) |
O5—Gd2—O3—Gd1 | −40.76 (7) | O3—Gd2—C9—C10 | 89.3 (8) |
O15iv—Gd2—O3—Gd1 | 109.68 (8) | O16iv—Gd2—C9—C10 | −74.1 (7) |
O4—Gd2—O3—Gd1 | 142.39 (12) | O10ii—Gd2—C9—C10 | 145.7 (7) |
O16iv—Gd2—O3—Gd1 | 169.35 (6) | C8iv—Gd2—C9—C10 | −100.1 (7) |
O10ii—Gd2—O3—Gd1 | 32.47 (7) | C32ii—Gd2—C9—C10 | 149.6 (7) |
C9—Gd2—O3—Gd1 | 149.9 (2) | O4—C9—C10—C15 | −164.5 (3) |
C8iv—Gd2—O3—Gd1 | 138.98 (8) | O3—C9—C10—C15 | 11.2 (4) |
C32ii—Gd2—O3—Gd1 | 25.92 (9) | Gd2—C9—C10—C15 | −69.4 (8) |
O7—Gd2—O4—C9 | −125.4 (2) | O4—C9—C10—C11 | 12.4 (5) |
O2iii—Gd2—O4—C9 | −74.62 (19) | O3—C9—C10—C11 | −171.8 (3) |
O9ii—Gd2—O4—C9 | 103.8 (2) | Gd2—C9—C10—C11 | 107.5 (7) |
O5—Gd2—O4—C9 | 4.6 (2) | C15—C10—C11—C12 | −1.0 (5) |
O15iv—Gd2—O4—C9 | 157.7 (2) | C9—C10—C11—C12 | −177.9 (3) |
O3—Gd2—O4—C9 | 7.84 (17) | C10—C11—C12—C13 | 0.9 (5) |
O16iv—Gd2—O4—C9 | −148.2 (2) | C11—C12—C13—C14 | 0.4 (6) |
O10ii—Gd2—O4—C9 | 68.82 (19) | C12—C13—C14—C15 | −1.7 (5) |
C8iv—Gd2—O4—C9 | −175.3 (2) | C12—C13—C14—C16 | 177.4 (3) |
C32ii—Gd2—O4—C9 | 83.6 (2) | C13—C14—C15—C10 | 1.7 (5) |
O7—Gd2—O5—C17 | −59.9 (2) | C16—C14—C15—C10 | −177.5 (3) |
O2iii—Gd2—O5—C17 | −139.2 (2) | C11—C10—C15—C14 | −0.3 (5) |
O9ii—Gd2—O5—C17 | 13.8 (2) | C9—C10—C15—C14 | 176.6 (3) |
O15iv—Gd2—O5—C17 | 38.9 (3) | C15—C14—C16—O14 | 0.7 (5) |
O4—Gd2—O5—C17 | 144.6 (2) | C13—C14—C16—O14 | −178.4 (3) |
O3—Gd2—O5—C17 | 141.8 (3) | C15—C14—C16—O13 | 179.9 (3) |
O16iv—Gd2—O5—C17 | −108.1 (3) | C13—C14—C16—O13 | 0.8 (5) |
O10ii—Gd2—O5—C17 | 65.8 (2) | Gd1—O6—C17—O5 | −5.5 (3) |
C9—Gd2—O5—C17 | 146.5 (2) | Gd1—O6—C17—C18 | 175.1 (3) |
C32ii—Gd2—O5—C17 | 38.2 (2) | Gd2—O5—C17—O6 | −102.2 (3) |
O7—Gd2—O5—Gd1 | −165.25 (8) | Gd1—O5—C17—O6 | 5.4 (3) |
O2iii—Gd2—O5—Gd1 | 115.53 (8) | Gd2—O5—C17—C18 | 77.2 (3) |
O9ii—Gd2—O5—Gd1 | −91.49 (8) | Gd1—O5—C17—C18 | −175.1 (2) |
O15iv—Gd2—O5—Gd1 | −66.38 (17) | Gd2—O5—C17—Gd1 | −107.6 (2) |
O4—Gd2—O5—Gd1 | 39.24 (10) | O8i—Gd1—C17—O6 | 99.7 (2) |
O3—Gd2—O5—Gd1 | 36.46 (7) | O1—Gd1—C17—O6 | −16.93 (19) |
O16iv—Gd2—O5—Gd1 | 146.57 (12) | O3—Gd1—C17—O6 | −168.31 (18) |
O10ii—Gd2—O5—Gd1 | −39.50 (6) | O10ii—Gd1—C17—O6 | −95.48 (19) |
C9—Gd2—O5—Gd1 | 41.23 (8) | O17—Gd1—C17—O6 | −101.9 (2) |
C32ii—Gd2—O5—Gd1 | −67.13 (8) | O16iii—Gd1—C17—O6 | 100.56 (18) |
O8i—Gd1—O5—C17 | 129.12 (17) | O5—Gd1—C17—O6 | −174.5 (3) |
O1—Gd1—O5—C17 | −28.5 (2) | O2—Gd1—C17—O6 | 32.50 (18) |
O3—Gd1—O5—C17 | −173.22 (19) | C1—Gd1—C17—O6 | 8.07 (19) |
O10ii—Gd1—O5—C17 | −90.95 (17) | Gd2—Gd1—C17—O6 | −142.9 (2) |
O17—Gd1—O5—C17 | −128.68 (18) | O8i—Gd1—C17—O5 | −85.9 (2) |
O16iii—Gd1—O5—C17 | 88.12 (17) | O1—Gd1—C17—O5 | 157.52 (16) |
O6—Gd1—O5—C17 | −3.03 (16) | O3—Gd1—C17—O5 | 6.14 (17) |
O2—Gd1—O5—C17 | 29.66 (18) | O10ii—Gd1—C17—O5 | 78.98 (17) |
C1—Gd1—O5—C17 | 3.1 (2) | O17—Gd1—C17—O5 | 72.5 (2) |
Gd2—Gd1—O5—C17 | −134.1 (2) | O16iii—Gd1—C17—O5 | −84.99 (17) |
O8i—Gd1—O5—Gd2 | −96.82 (11) | O6—Gd1—C17—O5 | 174.5 (3) |
O1—Gd1—O5—Gd2 | 105.52 (9) | O2—Gd1—C17—O5 | −153.05 (17) |
O3—Gd1—O5—Gd2 | −39.15 (7) | C1—Gd1—C17—O5 | −177.48 (17) |
O10ii—Gd1—O5—Gd2 | 43.12 (7) | Gd2—Gd1—C17—O5 | 31.57 (14) |
O17—Gd1—O5—Gd2 | 5.39 (12) | O6—C17—C18—C23 | −155.2 (3) |
O16iii—Gd1—O5—Gd2 | −137.81 (8) | O5—C17—C18—C23 | 25.4 (4) |
O6—Gd1—O5—Gd2 | 131.04 (11) | O6—C17—C18—C19 | 27.7 (5) |
O2—Gd1—O5—Gd2 | 163.73 (6) | O5—C17—C18—C19 | −151.7 (3) |
C1—Gd1—O5—Gd2 | 137.13 (8) | C23—C18—C19—C20 | −1.5 (5) |
C17—Gd1—O5—Gd2 | 134.1 (2) | C17—C18—C19—C20 | 175.5 (3) |
O8i—Gd1—O6—C17 | −120.32 (19) | C18—C19—C20—C21 | 0.7 (5) |
O1—Gd1—O6—C17 | 163.70 (19) | C19—C20—C21—C22 | 0.3 (5) |
O3—Gd1—O6—C17 | 12.9 (2) | C20—C21—C22—C23 | −0.5 (5) |
O10ii—Gd1—O6—C17 | 76.48 (18) | C20—C21—C22—C24 | −179.4 (3) |
O17—Gd1—O6—C17 | 106.7 (2) | C19—C18—C23—C22 | 1.3 (5) |
O16iii—Gd1—O6—C17 | −74.35 (18) | C17—C18—C23—C22 | −175.7 (3) |
O5—Gd1—O6—C17 | 3.10 (16) | C21—C22—C23—C18 | −0.3 (5) |
O2—Gd1—O6—C17 | −145.22 (19) | C24—C22—C23—C18 | 178.6 (3) |
C1—Gd1—O6—C17 | −171.83 (19) | C23—C22—C24—O12 | 19.6 (5) |
Gd2—Gd1—O6—C17 | 31.63 (17) | C21—C22—C24—O12 | −161.5 (4) |
O2iii—Gd2—O7—C25 | −51.1 (4) | C23—C22—C24—O11 | −161.5 (3) |
O9ii—Gd2—O7—C25 | 143.4 (4) | C21—C22—C24—O11 | 17.4 (5) |
O5—Gd2—O7—C25 | −136.9 (4) | Gd2—O7—C25—O8 | 20.1 (6) |
O15iv—Gd2—O7—C25 | 69.7 (4) | Gd2—O7—C25—C26 | −160.4 (2) |
O4—Gd2—O7—C25 | −0.1 (5) | Gd1iii—O8—C25—O7 | −11.8 (5) |
O3—Gd2—O7—C25 | −101.8 (4) | Gd1iii—O8—C25—C26 | 168.8 (2) |
O16iv—Gd2—O7—C25 | 22.5 (4) | O7—C25—C26—C27 | −173.3 (3) |
O10ii—Gd2—O7—C25 | 163.4 (3) | O8—C25—C26—C27 | 6.2 (4) |
C9—Gd2—O7—C25 | −51.8 (5) | O7—C25—C26—C31 | 10.1 (4) |
C8iv—Gd2—O7—C25 | 45.9 (4) | O8—C25—C26—C31 | −170.4 (3) |
C32ii—Gd2—O7—C25 | 153.2 (4) | C31—C26—C27—C28 | 0.5 (5) |
Gd1—O1—C1—O2 | −2.7 (3) | C25—C26—C27—C28 | −176.1 (3) |
Gd1—O1—C1—C2 | 176.5 (2) | C26—C27—C28—C29 | 1.0 (5) |
Gd2i—O2—C1—O1 | 131.0 (4) | C27—C28—C29—C30 | −1.4 (5) |
Gd1—O2—C1—O1 | 2.3 (3) | C28—C29—C30—C31 | 0.4 (5) |
Gd2i—O2—C1—C2 | −48.2 (6) | C28—C29—C30—C32 | 178.7 (3) |
Gd1—O2—C1—C2 | −176.8 (2) | C29—C30—C31—C26 | 1.1 (4) |
Gd2i—O2—C1—Gd1 | 128.7 (4) | C32—C30—C31—C26 | −177.3 (3) |
O8i—Gd1—C1—O1 | 103.04 (19) | C27—C26—C31—C30 | −1.5 (4) |
O3—Gd1—C1—O1 | 54.3 (5) | C25—C26—C31—C30 | 175.1 (3) |
O10ii—Gd1—C1—O1 | −35.2 (2) | Gd2ii—O9—C32—O10 | −2.4 (3) |
O17—Gd1—C1—O1 | 34.36 (19) | Gd2ii—O9—C32—C30 | 177.3 (2) |
O16iii—Gd1—C1—O1 | 176.58 (18) | Gd1ii—O10—C32—O9 | 98.9 (3) |
O6—Gd1—C1—O1 | −103.81 (19) | Gd2ii—O10—C32—O9 | 2.1 (3) |
O5—Gd1—C1—O1 | −108.64 (19) | Gd1ii—O10—C32—C30 | −80.8 (4) |
O2—Gd1—C1—O1 | −177.5 (3) | Gd2ii—O10—C32—C30 | −177.6 (2) |
C17—Gd1—C1—O1 | −107.30 (19) | Gd1ii—O10—C32—Gd2ii | 96.7 (2) |
Gd2—Gd1—C1—O1 | −59.2 (2) | C31—C30—C32—O9 | −10.4 (4) |
O8i—Gd1—C1—O2 | −79.46 (16) | C29—C30—C32—O9 | 171.2 (3) |
O1—Gd1—C1—O2 | 177.5 (3) | C31—C30—C32—O10 | 169.3 (3) |
O3—Gd1—C1—O2 | −128.2 (4) | C29—C30—C32—O10 | −9.1 (4) |
Symmetry codes: (i) −x+2, y−1/2, −z+1/2; (ii) −x+2, −y+2, −z; (iii) −x+2, y+1/2, −z+1/2; (iv) x, y+1, z; (v) x, y−1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O17—H17B···O1W | 0.85 (4) | 1.92 (4) | 2.769 (5) | 173 (5) |
O1W—H1WB···O12i | 0.85 (7) | 2.11 (4) | 2.918 (5) | 158 (10) |
O1W—H1WA···O4vi | 0.85 (1) | 2.21 (3) | 2.989 (4) | 152 (6) |
Symmetry codes: (i) −x+2, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2. |