Di­aqua­tris­(nicotinato-κO)­bis(1,10-phenanthroline-κ²N,N′)­neodymium(III) trihydrate

The title compound, [Nd(C₆H₄NO₂)₃(C₁₂H₈N₂)₂(H₂O)₂]·3H₂O, consists of a mononuclear [Nd(C₆H₄NO₂)₃(C₁₂H₈N₂)₂(H₂O)₂] mol­ecule and three uncoordinated water mol­ecules. The Nd^III atom is nine-coordinate through coordination by the O atoms of three nicotinate groups, four N atoms of two phenanthroline mol­ecules and two water mol­ecules in a tricapped trigonal prismatic coordination geometry. The mononuclear mol­ecule and solvent water mol­ecule are linked by hydrogen bonds to form a layer framework.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.029
• wR factor = 0.061
• Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.67 Ratio
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8A    ..  O5      ..       2.62 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6
PLAT731_ALERT_1_C Bond    Calc     0.81(3), Rep   0.815(10) ......       3.00 su-Rat
              O7   -H7B     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.821(10) ......       3.00 su-Rat
              O8   -H8A     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.819(10) ......       3.00 su-Rat
              O1W  -H1WA    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.81(4), Rep   0.812(10) ......       4.00 su-Rat
              O1W  -H1WB    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.822(10) ......       3.00 su-Rat
              O2W  -H2WB    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.813(10) ......       3.00 su-Rat
              O3W  -H3WA    1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      106(5), Rep   106.2(17) ......       2.94 su-Rat
              H1WA -O1W  -H1WB    1.555   1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.81(3), Rep   0.820(10) ......       3.00 su-Rat
              O7   -H7B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Rat
              O8   -H8A     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Rat
              O8   -H8A     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.81(4), Rep   0.810(10) ......       4.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Rat
              O2W  -H4#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.82(3), Rep   0.810(10) ......       3.00 su-Rat
              O3W  -H5#     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.81(3), Rep   1.810(10) ......       3.00 su-Rat
              H8A  -O6      1.555   1.555

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

  16 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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

---

Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; 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.

Diaquatris(nicotinato-κO)bis(1,10-phenanthroline-κ²N,N')neodymium(III) trihydrate

Crystal data

[Nd(C6H4NO2)3(C12H8N2)2(H2O)2]·3H2O	Z = 2
Mr = 961.03	F(000) = 974
Triclinic, P1	Dx = 1.558 Mg m^−3
Hall symbol: -P 1	Melting point: not measured K
a = 9.066 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.924 (4) Å	Cell parameters from 989 reflections
c = 17.854 (6) Å	θ = 3.3–26.7°
α = 84.894 (5)°	µ = 1.34 mm^−1
β = 80.659 (5)°	T = 293 K
γ = 84.306 (5)°	Block, colorless
V = 2048.3 (11) Å^3	0.20 × 0.20 × 0.18 mm

Data collection

Bruker SMART CCD area-detector diffractometer	8297 independent reflections
Radiation source: fine-focus sealed tube	7240 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
Detector resolution: 0 pixels mm^-1	θmax = 26.4°, θmin = 1.2°
φ and ω scans	h = −6→11
Absorption correction: multi-scan (SADABS; Sheldrick, 1996; Blessing, 1995)	k = −16→16
Tmin = 0.776, Tmax = 0.795	l = −22→20
11882 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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.061	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0151P)^2 + 1.5345P] where P = (Fo^2 + 2Fc^2)/3
8297 reflections	(Δ/σ)max = 0.001
590 parameters	Δρmax = 0.73 e Å^−3
11 restraints	Δρmin = −0.58 e Å^−3

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

	x	y	z	Uiso*/Ueq
Nd1	0.584842 (17)	0.741917 (12)	0.736106 (9)	0.02677 (5)
N1	0.7054 (4)	0.2524 (2)	0.74825 (19)	0.0639 (9)
N2	0.9313 (4)	0.6561 (3)	0.39067 (18)	0.0783 (11)
N3	0.9569 (4)	0.7763 (3)	1.0008 (2)	0.0810 (11)
N4	0.7485 (3)	0.59777 (18)	0.81668 (14)	0.0351 (6)
N5	0.4944 (3)	0.70276 (19)	0.88668 (14)	0.0365 (6)
N6	0.6888 (3)	0.90454 (17)	0.64065 (13)	0.0326 (5)
N7	0.5067 (3)	0.77398 (18)	0.59601 (14)	0.0370 (6)
C1	0.4493 (4)	0.4978 (2)	0.72659 (17)	0.0362 (7)
C2	0.5024 (4)	0.3844 (2)	0.73885 (16)	0.0362 (7)
C3	0.4002 (4)	0.3107 (3)	0.7639 (2)	0.0527 (9)
H3a	0.2976	0.3297	0.7690	0.063*
C4	0.4528 (5)	0.2094 (3)	0.7809 (2)	0.0694 (12)
H4a	0.3865	0.1586	0.7972	0.083*
C5	0.6040 (6)	0.1848 (3)	0.7735 (2)	0.0709 (12)
H5a	0.6382	0.1165	0.7869	0.085*
C6	0.6518 (4)	0.3509 (2)	0.7309 (2)	0.0494 (8)
H6a	0.7207	0.3994	0.7124	0.059*
C7	0.9073 (3)	0.7076 (2)	0.59646 (17)	0.0346 (7)
C8	0.8812 (3)	0.6595 (2)	0.52679 (17)	0.0369 (7)
C9	0.9535 (4)	0.6910 (3)	0.4557 (2)	0.0582 (10)
H9a	1.0228	0.7402	0.4529	0.070*
C10	0.8362 (6)	0.5841 (3)	0.3960 (2)	0.0759 (13)
H10a	0.8229	0.5559	0.3517	0.091*
C11	0.7558 (5)	0.5486 (3)	0.4638 (2)	0.0728 (12)
H11a	0.6871	0.4995	0.4647	0.087*
C12	0.7780 (4)	0.5865 (3)	0.5303 (2)	0.0536 (9)
H12a	0.7246	0.5635	0.5767	0.064*
C13	0.6939 (3)	0.8907 (2)	0.86601 (17)	0.0353 (7)
C14	0.7759 (3)	0.8762 (2)	0.93353 (17)	0.0377 (7)
C15	0.7384 (4)	0.9407 (3)	0.9919 (2)	0.0574 (9)
H15a	0.6634	0.9949	0.9897	0.069*
C16	0.8128 (5)	0.9244 (4)	1.0539 (2)	0.0759 (13)
H16a	0.7923	0.9686	1.0934	0.091*
C17	0.9179 (5)	0.8411 (4)	1.0555 (2)	0.0851 (15)
H17a	0.9656	0.8289	1.0982	0.102*
C18	0.8855 (4)	0.7956 (3)	0.9405 (2)	0.0541 (9)
H18a	0.9114	0.7521	0.9008	0.065*
C19	0.8684 (4)	0.5423 (3)	0.7836 (2)	0.0478 (8)
H19a	0.8950	0.5530	0.7311	0.057*
C20	0.9574 (4)	0.4685 (3)	0.8227 (2)	0.0617 (10)
H20a	1.0392	0.4305	0.7966	0.074*
C21	0.9223 (4)	0.4539 (3)	0.8990 (2)	0.0573 (10)
H21a	0.9797	0.4049	0.9259	0.069*
C22	0.7997 (4)	0.5122 (2)	0.93767 (19)	0.0441 (8)
C23	0.7600 (5)	0.5021 (3)	1.0181 (2)	0.0595 (10)
H23a	0.8163	0.4546	1.0468	0.071*
C24	0.6438 (5)	0.5594 (3)	1.0530 (2)	0.0626 (11)
H24a	0.6227	0.5533	1.1058	0.075*
C25	0.5496 (4)	0.6309 (3)	1.01079 (18)	0.0482 (8)
C26	0.4247 (5)	0.6901 (3)	1.0449 (2)	0.0613 (10)
H26a	0.4016	0.6875	1.0977	0.074*
C27	0.3362 (4)	0.7521 (3)	1.0016 (2)	0.0614 (10)
H27a	0.2520	0.7916	1.0242	0.074*
C28	0.3747 (4)	0.7551 (3)	0.9221 (2)	0.0480 (8)
H28a	0.3123	0.7962	0.8927	0.058*
C29	0.5829 (3)	0.6412 (2)	0.93088 (17)	0.0357 (7)
C30	0.7129 (3)	0.5828 (2)	0.89340 (16)	0.0343 (7)
C31	0.7713 (4)	0.9724 (2)	0.66177 (18)	0.0394 (7)
H31a	0.7799	0.9707	0.7131	0.047*
C32	0.8462 (4)	1.0465 (2)	0.61190 (19)	0.0451 (8)
H32a	0.9020	1.0929	0.6299	0.054*
C33	0.8361 (4)	1.0494 (2)	0.53629 (19)	0.0454 (8)
H33a	0.8859	1.0976	0.5020	0.055*
C34	0.7502 (3)	0.9796 (2)	0.51067 (17)	0.0370 (7)
C35	0.7335 (4)	0.9789 (3)	0.43251 (19)	0.0495 (8)
H35a	0.7840	1.0247	0.3965	0.059*
C36	0.6463 (4)	0.9133 (3)	0.41025 (18)	0.0506 (9)
H36a	0.6378	0.9139	0.3590	0.061*
C37	0.5661 (4)	0.8422 (2)	0.46427 (18)	0.0414 (7)
C38	0.4661 (4)	0.7774 (3)	0.4440 (2)	0.0535 (9)
H38a	0.4538	0.7766	0.3934	0.064*
C39	0.3875 (4)	0.7160 (3)	0.4985 (2)	0.0575 (10)
H39a	0.3181	0.6747	0.4860	0.069*
C40	0.4119 (4)	0.7156 (3)	0.5739 (2)	0.0487 (8)
H40a	0.3587	0.6719	0.6105	0.058*
C41	0.5816 (3)	0.8388 (2)	0.54175 (16)	0.0332 (6)
C42	0.6766 (3)	0.9085 (2)	0.56532 (16)	0.0319 (6)
O1	0.3114 (3)	0.52032 (17)	0.73578 (17)	0.0623 (7)
O2	0.5472 (2)	0.56234 (14)	0.70988 (12)	0.0378 (5)
O3	0.8111 (2)	0.69451 (15)	0.65594 (11)	0.0369 (5)
O4	1.0193 (3)	0.75683 (19)	0.59262 (13)	0.0540 (6)
O5	0.7345 (2)	0.82957 (15)	0.81249 (11)	0.0351 (5)
O6	0.5918 (3)	0.96148 (17)	0.86671 (14)	0.0565 (7)
O7	0.3116 (3)	0.71918 (19)	0.75589 (15)	0.0459 (6)
O8	0.4363 (3)	0.90810 (17)	0.76715 (15)	0.0446 (5)
O1w	−0.0214 (4)	0.8014 (3)	0.2573 (2)	0.0747 (8)
O2w	0.9608 (3)	0.1793 (2)	0.26812 (17)	0.0526 (6)
O3w	0.8472 (3)	0.0016 (2)	0.23100 (17)	0.0624 (7)
H7a	0.292 (4)	0.6591 (12)	0.756 (2)	0.055 (11)*
H7b	0.237 (3)	0.759 (2)	0.755 (2)	0.069 (13)*
H8a	0.475 (4)	0.932 (3)	0.7993 (17)	0.070 (13)*
H8b	0.3512 (18)	0.936 (3)	0.767 (2)	0.057 (11)*
H1wa	0.0685 (18)	0.785 (4)	0.245 (3)	0.14 (3)*
H1wb	−0.048 (5)	0.766 (4)	0.2961 (19)	0.13 (2)*
H2wa	0.968 (4)	0.195 (3)	0.3105 (11)	0.066 (13)*
H2wb	1.040 (3)	0.186 (3)	0.2393 (19)	0.072 (14)*
H3wa	0.900 (4)	0.047 (2)	0.237 (2)	0.078 (15)*
H3wb	0.892 (4)	−0.0553 (15)	0.235 (2)	0.071 (14)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Nd1	0.02651 (8)	0.02588 (8)	0.02796 (8)	−0.00201 (5)	−0.00600 (5)	0.00083 (5)
N1	0.074 (2)	0.0413 (17)	0.070 (2)	0.0130 (16)	−0.0028 (17)	−0.0025 (16)
N2	0.103 (3)	0.102 (3)	0.0343 (18)	−0.038 (2)	−0.0032 (18)	−0.0077 (18)
N3	0.083 (3)	0.101 (3)	0.063 (2)	0.020 (2)	−0.042 (2)	−0.005 (2)
N4	0.0378 (14)	0.0339 (13)	0.0329 (14)	−0.0003 (11)	−0.0071 (11)	0.0019 (11)
N5	0.0348 (14)	0.0376 (14)	0.0351 (14)	−0.0057 (11)	0.0009 (11)	−0.0010 (11)
N6	0.0366 (14)	0.0274 (12)	0.0327 (13)	0.0000 (10)	−0.0056 (10)	0.0014 (10)
N7	0.0385 (15)	0.0368 (14)	0.0379 (15)	−0.0058 (11)	−0.0138 (11)	0.0031 (11)
C1	0.0415 (18)	0.0338 (16)	0.0348 (17)	−0.0084 (13)	−0.0081 (13)	−0.0015 (13)
C2	0.0474 (19)	0.0322 (15)	0.0285 (15)	−0.0059 (13)	−0.0019 (13)	−0.0037 (12)
C3	0.062 (2)	0.0377 (18)	0.056 (2)	−0.0137 (16)	0.0051 (18)	−0.0062 (16)
C4	0.098 (4)	0.035 (2)	0.067 (3)	−0.019 (2)	0.016 (2)	−0.0028 (18)
C5	0.108 (4)	0.0302 (19)	0.065 (3)	0.003 (2)	0.004 (2)	0.0015 (18)
C6	0.057 (2)	0.0367 (18)	0.052 (2)	−0.0032 (16)	−0.0022 (17)	−0.0012 (15)
C7	0.0329 (16)	0.0349 (16)	0.0338 (16)	−0.0005 (13)	−0.0026 (13)	0.0021 (13)
C8	0.0381 (17)	0.0351 (16)	0.0357 (17)	−0.0016 (13)	−0.0034 (13)	0.0007 (13)
C9	0.065 (2)	0.071 (2)	0.041 (2)	−0.028 (2)	−0.0011 (17)	−0.0001 (18)
C10	0.108 (4)	0.078 (3)	0.048 (2)	−0.019 (3)	−0.019 (2)	−0.015 (2)
C11	0.102 (4)	0.060 (2)	0.064 (3)	−0.035 (2)	−0.015 (2)	−0.009 (2)
C12	0.071 (3)	0.0447 (19)	0.046 (2)	−0.0194 (18)	−0.0032 (18)	0.0013 (16)
C13	0.0417 (18)	0.0291 (15)	0.0371 (17)	−0.0075 (13)	−0.0120 (13)	0.0022 (13)
C14	0.0417 (18)	0.0378 (16)	0.0356 (17)	−0.0078 (14)	−0.0110 (13)	0.0000 (13)
C15	0.061 (2)	0.066 (2)	0.049 (2)	0.0029 (19)	−0.0161 (18)	−0.0161 (18)
C16	0.085 (3)	0.103 (4)	0.045 (2)	−0.005 (3)	−0.019 (2)	−0.023 (2)
C17	0.084 (3)	0.130 (4)	0.047 (3)	0.004 (3)	−0.035 (2)	−0.006 (3)
C18	0.059 (2)	0.059 (2)	0.047 (2)	0.0052 (18)	−0.0225 (18)	−0.0061 (17)
C19	0.045 (2)	0.0483 (19)	0.045 (2)	0.0095 (15)	−0.0040 (15)	0.0056 (15)
C20	0.049 (2)	0.058 (2)	0.071 (3)	0.0180 (18)	−0.0098 (19)	0.007 (2)
C21	0.054 (2)	0.052 (2)	0.068 (3)	0.0047 (18)	−0.029 (2)	0.0138 (19)
C22	0.051 (2)	0.0415 (18)	0.0438 (19)	−0.0120 (15)	−0.0228 (16)	0.0093 (15)
C23	0.074 (3)	0.063 (2)	0.047 (2)	−0.017 (2)	−0.030 (2)	0.0148 (19)
C24	0.090 (3)	0.073 (3)	0.0297 (19)	−0.028 (2)	−0.021 (2)	0.0108 (18)
C25	0.062 (2)	0.052 (2)	0.0341 (18)	−0.0217 (17)	−0.0059 (16)	−0.0041 (15)
C26	0.078 (3)	0.075 (3)	0.0309 (19)	−0.024 (2)	0.0051 (18)	−0.0112 (18)
C27	0.054 (2)	0.070 (3)	0.053 (2)	−0.007 (2)	0.0192 (18)	−0.019 (2)
C28	0.043 (2)	0.0468 (19)	0.051 (2)	−0.0063 (15)	0.0033 (16)	−0.0027 (16)
C29	0.0415 (18)	0.0368 (16)	0.0306 (16)	−0.0132 (14)	−0.0061 (13)	−0.0012 (13)
C30	0.0398 (17)	0.0330 (15)	0.0328 (16)	−0.0116 (13)	−0.0118 (13)	0.0037 (12)
C31	0.0494 (19)	0.0318 (15)	0.0377 (17)	−0.0048 (14)	−0.0086 (14)	−0.0018 (13)
C32	0.049 (2)	0.0338 (16)	0.052 (2)	−0.0096 (14)	−0.0050 (16)	−0.0005 (15)
C33	0.048 (2)	0.0355 (17)	0.048 (2)	−0.0077 (14)	0.0041 (15)	0.0054 (15)
C34	0.0405 (18)	0.0300 (15)	0.0363 (17)	0.0026 (13)	−0.0005 (13)	0.0040 (13)
C35	0.057 (2)	0.049 (2)	0.0374 (19)	−0.0027 (17)	−0.0009 (16)	0.0117 (15)
C36	0.063 (2)	0.058 (2)	0.0285 (17)	0.0046 (18)	−0.0095 (15)	0.0031 (15)
C37	0.0462 (19)	0.0430 (18)	0.0348 (17)	0.0063 (15)	−0.0130 (14)	0.0001 (14)
C38	0.066 (2)	0.057 (2)	0.041 (2)	0.0006 (18)	−0.0270 (18)	−0.0009 (17)
C39	0.062 (2)	0.059 (2)	0.061 (2)	−0.0155 (19)	−0.034 (2)	−0.0013 (19)
C40	0.051 (2)	0.0497 (19)	0.049 (2)	−0.0125 (16)	−0.0191 (16)	0.0063 (16)
C41	0.0342 (16)	0.0304 (15)	0.0340 (16)	0.0036 (12)	−0.0094 (13)	0.0036 (12)
C42	0.0330 (16)	0.0287 (14)	0.0318 (16)	0.0037 (12)	−0.0045 (12)	0.0012 (12)
O1	0.0375 (14)	0.0404 (13)	0.110 (2)	−0.0073 (11)	−0.0102 (14)	−0.0065 (13)
O2	0.0355 (12)	0.0287 (10)	0.0490 (13)	−0.0062 (9)	−0.0054 (9)	0.0001 (9)
O3	0.0366 (12)	0.0373 (11)	0.0333 (11)	−0.0015 (9)	0.0016 (9)	0.0018 (9)
O4	0.0447 (14)	0.0776 (17)	0.0421 (14)	−0.0272 (12)	0.0007 (10)	−0.0065 (12)
O5	0.0372 (12)	0.0374 (11)	0.0327 (11)	−0.0054 (9)	−0.0102 (9)	−0.0023 (9)
O6	0.0711 (17)	0.0410 (13)	0.0637 (16)	0.0145 (12)	−0.0351 (13)	−0.0138 (12)
O7	0.0295 (13)	0.0402 (14)	0.0697 (17)	−0.0025 (11)	−0.0110 (11)	−0.0091 (12)
O8	0.0370 (14)	0.0392 (13)	0.0603 (16)	0.0049 (10)	−0.0165 (12)	−0.0111 (11)
O1w	0.077 (2)	0.072 (2)	0.071 (2)	0.0074 (17)	−0.0119 (16)	0.0091 (17)
O2w	0.0380 (15)	0.0638 (16)	0.0597 (18)	−0.0035 (12)	−0.0151 (13)	−0.0131 (14)
O3w	0.0488 (16)	0.0607 (18)	0.084 (2)	0.0099 (15)	−0.0303 (14)	−0.0177 (16)

Geometric parameters (Å, º)

Nd1—O2	2.475 (2)	C16—H16a	0.9300
Nd1—O3	2.363 (2)	C17—H17a	0.9300
Nd1—O5	2.483 (2)	C18—H18a	0.9300
Nd1—O7	2.488 (2)	C19—C20	1.400 (4)
Nd1—O8	2.476 (2)	C19—H19a	0.9300
Nd1—N4	2.722 (2)	C20—C21	1.347 (5)
Nd1—N5	2.698 (3)	C20—H20a	0.9300
Nd1—N6	2.728 (2)	C21—C22	1.400 (5)
Nd1—N7	2.695 (2)	C21—H21a	0.9300
N1—C5	1.329 (5)	C22—C30	1.417 (4)
N1—C6	1.345 (4)	C22—C23	1.421 (5)
N2—C9	1.334 (5)	C23—C24	1.326 (6)
N2—C10	1.317 (5)	C23—H23a	0.9300
N3—C17	1.325 (6)	C24—C25	1.442 (5)
N3—C18	1.337 (4)	C24—H24a	0.9300
N4—C19	1.326 (4)	C25—C26	1.388 (5)
N4—C30	1.356 (4)	C25—C29	1.407 (4)
N5—C28	1.320 (4)	C26—C27	1.359 (5)
N5—C29	1.367 (4)	C26—H26a	0.9300
N6—C31	1.323 (4)	C27—C28	1.404 (5)
N6—C42	1.363 (4)	C27—H27a	0.9300
N7—C40	1.325 (4)	C28—H28a	0.9300
N7—C41	1.362 (4)	C29—C30	1.436 (4)
C1—O1	1.243 (4)	C31—C32	1.397 (4)
C1—O2	1.261 (3)	C31—H31a	0.9300
C1—C2	1.505 (4)	C32—C33	1.365 (5)
C2—C3	1.389 (4)	C32—H32a	0.9300
C2—C6	1.369 (4)	C33—C34	1.400 (4)
C3—C4	1.373 (5)	C33—H33a	0.9300
C3—H3a	0.9300	C34—C35	1.429 (4)
C4—C5	1.364 (6)	C34—C42	1.411 (4)
C4—H4a	0.9300	C35—C36	1.340 (5)
C5—H5a	0.9300	C35—H35a	0.9300
C6—H6a	0.9300	C36—C37	1.431 (5)
C7—O3	1.270 (3)	C36—H36a	0.9300
C7—O4	1.240 (3)	C37—C38	1.402 (5)
C7—C8	1.501 (4)	C37—C41	1.409 (4)
C8—C9	1.377 (4)	C38—C39	1.355 (5)
C8—C12	1.384 (4)	C38—H38a	0.9300
C9—H9a	0.9300	C39—C40	1.399 (5)
C10—C11	1.374 (6)	C39—H39a	0.9300
C10—H10a	0.9300	C40—H40a	0.9300
C11—C12	1.375 (5)	C41—C42	1.439 (4)
C11—H11a	0.9300	O7—H7a	0.813 (10)
C12—H12a	0.9300	O7—H7b	0.815 (10)
C13—O5	1.279 (3)	O8—H8a	0.821 (10)
C13—O6	1.235 (4)	O8—H8b	0.817 (10)
C13—C14	1.504 (4)	O1w—H1wa	0.819 (10)
C14—C15	1.372 (4)	O1w—H1wb	0.812 (10)
C14—C18	1.378 (4)	O2w—H2wa	0.816 (10)
C15—C16	1.377 (5)	O2w—H2wb	0.822 (10)
C15—H15a	0.9300	O3w—H3wa	0.813 (10)
C16—C17	1.367 (6)	O3w—H3wb	0.809 (10)
O2—Nd1—O3	78.31 (7)	C16—C15—H15a	120.3
O2—Nd1—O5	138.32 (6)	C17—C16—C15	117.8 (4)
O2—Nd1—O7	70.55 (7)	C17—C16—H16a	121.1
O2—Nd1—O8	139.79 (7)	C15—C16—H16a	121.1
O2—Nd1—N4	68.65 (7)	N3—C17—C16	124.9 (4)
O2—Nd1—N5	91.88 (7)	N3—C17—H17a	117.6
O2—Nd1—N6	130.69 (7)	C16—C17—H17a	117.6
O2—Nd1—N7	78.83 (7)	N3—C18—C14	124.0 (4)
O3—Nd1—O5	88.00 (7)	N3—C18—H18a	118.0
O3—Nd1—O7	141.55 (8)	C14—C18—H18a	118.0
O3—Nd1—O8	135.31 (8)	N4—C19—C20	124.1 (3)
O3—Nd1—N4	72.36 (7)	N4—C19—H19a	118.0
O3—Nd1—N5	132.04 (7)	C20—C19—H19a	118.0
O3—Nd1—N6	67.24 (7)	C21—C20—C19	118.7 (3)
O3—Nd1—N7	77.16 (7)	C21—C20—H20a	120.7
O5—Nd1—O7	130.36 (8)	C19—C20—H20a	120.7
O5—Nd1—O8	74.53 (7)	C20—C21—C22	120.1 (3)
O5—Nd1—N4	69.70 (7)	C20—C21—H21a	119.9
O5—Nd1—N5	68.64 (7)	C22—C21—H21a	119.9
O5—Nd1—N6	75.98 (7)	C21—C22—C30	117.5 (3)
O5—Nd1—N7	136.29 (7)	C21—C22—C23	122.6 (3)
O7—Nd1—O8	69.41 (8)	C30—C22—C23	120.0 (3)
O7—Nd1—N4	114.38 (8)	C24—C23—C22	120.9 (3)
O7—Nd1—N5	72.09 (8)	C24—C23—H23a	119.5
O7—Nd1—N6	118.60 (8)	C22—C23—H23a	119.5
O7—Nd1—N7	75.20 (8)	C23—C24—C25	121.6 (3)
O8—Nd1—N4	133.46 (8)	C23—C24—H24a	119.2
O8—Nd1—N5	79.41 (8)	C25—C24—H24a	119.2
O8—Nd1—N6	68.69 (8)	C26—C25—C29	117.4 (3)
O8—Nd1—N7	87.62 (8)	C26—C25—C24	123.4 (3)
N4—Nd1—N5	60.51 (7)	C29—C25—C24	119.2 (3)
N4—Nd1—N6	127.02 (7)	C27—C26—C25	120.4 (3)
N4—Nd1—N7	138.92 (7)	C27—C26—H26a	119.8
N5—Nd1—N6	137.40 (7)	C25—C26—H26a	119.8
N5—Nd1—N7	147.24 (8)	C26—C27—C28	118.5 (3)
N6—Nd1—N7	60.33 (7)	C26—C27—H27a	120.8
C5—N1—C6	116.4 (3)	C28—C27—H27a	120.8
C10—N2—C9	116.8 (3)	N5—C28—C27	123.7 (3)
C17—N3—C18	116.0 (4)	N5—C28—H28a	118.1
C19—N4—C30	117.3 (3)	C27—C28—H28a	118.1
C19—N4—Nd1	122.0 (2)	N5—C29—C25	122.7 (3)
C30—N4—Nd1	120.71 (19)	N5—C29—C30	118.1 (3)
C28—N5—C29	117.2 (3)	C25—C29—C30	119.2 (3)
C28—N5—Nd1	120.8 (2)	N4—C30—C22	122.3 (3)
C29—N5—Nd1	121.19 (19)	N4—C30—C29	118.6 (3)
C31—N6—C42	117.2 (2)	C22—C30—C29	119.1 (3)
C31—N6—Nd1	122.35 (19)	N6—C31—C32	124.2 (3)
C42—N6—Nd1	119.71 (17)	N6—C31—H31a	117.9
C40—N7—C41	117.3 (3)	C32—C31—H31a	117.9
C40—N7—Nd1	121.2 (2)	C33—C32—C31	118.7 (3)
C41—N7—Nd1	120.65 (18)	C33—C32—H32a	120.6
O1—C1—O2	125.3 (3)	C31—C32—H32a	120.6
O1—C1—C2	116.9 (3)	C32—C33—C34	119.6 (3)
O2—C1—C2	117.9 (3)	C32—C33—H33a	120.2
C6—C2—C3	117.6 (3)	C34—C33—H33a	120.2
C6—C2—C1	121.8 (3)	C33—C34—C42	117.7 (3)
C3—C2—C1	120.5 (3)	C33—C34—C35	122.6 (3)
C4—C3—C2	119.1 (4)	C42—C34—C35	119.7 (3)
C4—C3—H3a	120.5	C36—C35—C34	121.1 (3)
C2—C3—H3a	120.5	C36—C35—H35a	119.4
C5—C4—C3	118.7 (4)	C34—C35—H35a	119.4
C5—C4—H4a	120.6	C35—C36—C37	120.9 (3)
C3—C4—H4a	120.6	C35—C36—H36a	119.5
N1—C5—C4	124.1 (4)	C37—C36—H36a	119.5
N1—C5—H5a	118.0	C38—C37—C41	117.5 (3)
C4—C5—H5a	118.0	C38—C37—C36	122.6 (3)
N1—C6—C2	124.1 (3)	C41—C37—C36	119.9 (3)
N1—C6—H6a	117.9	C39—C38—C37	119.7 (3)
C2—C6—H6a	117.9	C39—C38—H38a	120.1
O4—C7—O3	124.5 (3)	C37—C38—H38a	120.1
O4—C7—C8	118.8 (3)	C38—C39—C40	119.1 (3)
O3—C7—C8	116.7 (3)	C38—C39—H39a	120.4
C9—C8—C12	117.1 (3)	C40—C39—H39a	120.4
C9—C8—C7	120.9 (3)	N7—C40—C39	123.6 (3)
C12—C8—C7	121.9 (3)	N7—C40—H40a	118.2
N2—C9—C8	124.8 (3)	C39—C40—H40a	118.2
N2—C9—H9a	117.6	N7—C41—C37	122.7 (3)
C8—C9—H9a	117.6	N7—C41—C42	118.3 (3)
N2—C10—C11	123.2 (4)	C37—C41—C42	119.0 (3)
N2—C10—H10a	118.4	N6—C42—C34	122.6 (3)
C11—C10—H10a	118.4	N6—C42—C41	118.0 (2)
C10—C11—C12	119.3 (4)	C34—C42—C41	119.3 (3)
C10—C11—H11a	120.3	C1—O2—Nd1	139.05 (19)
C12—C11—H11a	120.3	C7—O3—Nd1	152.66 (18)
C11—C12—C8	118.7 (3)	C13—O5—Nd1	131.08 (18)
C11—C12—H12a	120.6	Nd1—O7—H7a	114 (3)
C8—C12—H12a	120.6	Nd1—O7—H7b	134 (3)
O6—C13—O5	124.9 (3)	H7a—O7—H7b	111 (4)
O6—C13—C14	116.9 (3)	Nd1—O8—H8a	107 (3)
O5—C13—C14	118.2 (3)	Nd1—O8—H8b	139 (3)
C15—C14—C18	117.9 (3)	H8a—O8—H8b	110 (4)
C15—C14—C13	120.5 (3)	H1wa—O1w—H1wb	106.2 (17)
C18—C14—C13	121.5 (3)	H2wa—O2w—H2wb	110 (4)
C14—C15—C16	119.4 (4)	H3wa—O3w—H3wb	110 (4)
C14—C15—H15a	120.3
O3—Nd1—N4—C19	−12.3 (2)	N4—C19—C20—C21	−1.5 (6)
O2—Nd1—N4—C19	71.7 (2)	C19—C20—C21—C22	−0.5 (6)
O8—Nd1—N4—C19	−148.9 (2)	C20—C21—C22—C30	2.3 (5)
O5—Nd1—N4—C19	−106.8 (2)	C20—C21—C22—C23	−178.2 (3)
O7—Nd1—N4—C19	127.0 (2)	C21—C22—C23—C24	179.3 (4)
N7—Nd1—N4—C19	31.6 (3)	C30—C22—C23—C24	−1.2 (5)
N5—Nd1—N4—C19	176.9 (3)	C22—C23—C24—C25	2.6 (6)
N6—Nd1—N4—C19	−53.9 (3)	C23—C24—C25—C26	178.2 (4)
O3—Nd1—N4—C30	165.2 (2)	C23—C24—C25—C29	−0.9 (5)
O2—Nd1—N4—C30	−110.8 (2)	C29—C25—C26—C27	2.5 (5)
O8—Nd1—N4—C30	28.6 (2)	C24—C25—C26—C27	−176.6 (3)
O5—Nd1—N4—C30	70.7 (2)	C25—C26—C27—C28	−0.4 (6)
O7—Nd1—N4—C30	−55.5 (2)	C29—N5—C28—C27	1.2 (5)
N7—Nd1—N4—C30	−150.85 (18)	Nd1—N5—C28—C27	−168.5 (3)
N5—Nd1—N4—C30	−5.61 (19)	C26—C27—C28—N5	−1.6 (5)
N6—Nd1—N4—C30	123.6 (2)	C28—N5—C29—C25	1.1 (4)
O3—Nd1—N5—C28	165.9 (2)	Nd1—N5—C29—C25	170.7 (2)
O2—Nd1—N5—C28	−118.2 (2)	C28—N5—C29—C30	179.4 (3)
O8—Nd1—N5—C28	22.3 (2)	Nd1—N5—C29—C30	−10.9 (3)
O5—Nd1—N5—C28	99.7 (2)	C26—C25—C29—N5	−2.9 (5)
O7—Nd1—N5—C28	−49.3 (2)	C24—C25—C29—N5	176.2 (3)
N7—Nd1—N5—C28	−46.1 (3)	C26—C25—C29—C30	178.7 (3)
N4—Nd1—N5—C28	177.7 (3)	C24—C25—C29—C30	−2.1 (4)
N6—Nd1—N5—C28	63.7 (3)	C19—N4—C30—C22	0.7 (4)
O3—Nd1—N5—C29	−3.4 (2)	Nd1—N4—C30—C22	−176.9 (2)
O2—Nd1—N5—C29	72.5 (2)	C19—N4—C30—C29	−179.5 (3)
O8—Nd1—N5—C29	−147.0 (2)	Nd1—N4—C30—C29	2.9 (3)
O5—Nd1—N5—C29	−69.6 (2)	C21—C22—C30—N4	−2.5 (4)
O7—Nd1—N5—C29	141.4 (2)	C23—C22—C30—N4	178.0 (3)
N7—Nd1—N5—C29	144.61 (19)	C21—C22—C30—C29	177.7 (3)
N4—Nd1—N5—C29	8.43 (19)	C23—C22—C30—C29	−1.8 (4)
N6—Nd1—N5—C29	−105.6 (2)	N5—C29—C30—N4	5.2 (4)
O3—Nd1—N6—C31	−95.6 (2)	C25—C29—C30—N4	−176.4 (3)
O2—Nd1—N6—C31	−145.0 (2)	N5—C29—C30—C22	−175.0 (3)
O8—Nd1—N6—C31	76.8 (2)	C25—C29—C30—C22	3.4 (4)
O5—Nd1—N6—C31	−1.8 (2)	C42—N6—C31—C32	−0.4 (4)
O7—Nd1—N6—C31	126.8 (2)	Nd1—N6—C31—C32	169.5 (2)
N7—Nd1—N6—C31	176.6 (3)	N6—C31—C32—C33	−0.7 (5)
N5—Nd1—N6—C31	32.5 (3)	C31—C32—C33—C34	0.7 (5)
N4—Nd1—N6—C31	−52.3 (3)	C32—C33—C34—C42	0.2 (5)
O3—Nd1—N6—C42	74.0 (2)	C32—C33—C34—C35	179.4 (3)
O2—Nd1—N6—C42	24.6 (2)	C33—C34—C35—C36	−177.7 (3)
O8—Nd1—N6—C42	−113.6 (2)	C42—C34—C35—C36	1.5 (5)
O5—Nd1—N6—C42	167.8 (2)	C34—C35—C36—C37	0.5 (5)
O7—Nd1—N6—C42	−63.6 (2)	C35—C36—C37—C38	175.6 (3)
N7—Nd1—N6—C42	−13.78 (19)	C35—C36—C37—C41	−1.8 (5)
N5—Nd1—N6—C42	−157.92 (18)	C41—C37—C38—C39	1.0 (5)
N4—Nd1—N6—C42	117.3 (2)	C36—C37—C38—C39	−176.4 (3)
O3—Nd1—N7—C40	112.8 (3)	C37—C38—C39—C40	−2.4 (6)
O2—Nd1—N7—C40	32.4 (2)	C41—N7—C40—C39	1.1 (5)
O8—Nd1—N7—C40	−109.6 (3)	Nd1—N7—C40—C39	−168.3 (3)
O5—Nd1—N7—C40	−174.1 (2)	C38—C39—C40—N7	1.4 (6)
O7—Nd1—N7—C40	−40.2 (2)	C40—N7—C41—C37	−2.6 (4)
N5—Nd1—N7—C40	−43.4 (3)	Nd1—N7—C41—C37	167.0 (2)
N4—Nd1—N7—C40	70.1 (3)	C40—N7—C41—C42	175.4 (3)
N6—Nd1—N7—C40	−176.3 (3)	Nd1—N7—C41—C42	−15.1 (3)
O3—Nd1—N7—C41	−56.3 (2)	C38—C37—C41—N7	1.5 (4)
O2—Nd1—N7—C41	−136.7 (2)	C36—C37—C41—N7	179.0 (3)
O8—Nd1—N7—C41	81.3 (2)	C38—C37—C41—C42	−176.4 (3)
O5—Nd1—N7—C41	16.8 (3)	C36—C37—C41—C42	1.1 (4)
O7—Nd1—N7—C41	150.7 (2)	C31—N6—C42—C34	1.4 (4)
N5—Nd1—N7—C41	147.5 (2)	Nd1—N6—C42—C34	−168.8 (2)
N4—Nd1—N7—C41	−99.0 (2)	C31—N6—C42—C41	−177.1 (3)
N6—Nd1—N7—C41	14.6 (2)	Nd1—N6—C42—C41	12.8 (3)
O1—C1—C2—C6	−179.4 (3)	C33—C34—C42—N6	−1.3 (4)
O2—C1—C2—C6	−1.2 (4)	C35—C34—C42—N6	179.4 (3)
O1—C1—C2—C3	−3.9 (4)	C33—C34—C42—C41	177.1 (3)
O2—C1—C2—C3	174.3 (3)	C35—C34—C42—C41	−2.1 (4)
C6—C2—C3—C4	1.4 (5)	N7—C41—C42—N6	1.3 (4)
C1—C2—C3—C4	−174.3 (3)	C37—C41—C42—N6	179.4 (3)
C2—C3—C4—C5	0.7 (6)	N7—C41—C42—C34	−177.2 (3)
C6—N1—C5—C4	1.4 (6)	C37—C41—C42—C34	0.8 (4)
C3—C4—C5—N1	−2.2 (7)	O1—C1—O2—Nd1	34.9 (5)
C5—N1—C6—C2	1.0 (6)	C2—C1—O2—Nd1	−143.1 (2)
C3—C2—C6—N1	−2.3 (5)	O3—Nd1—O2—C1	−180.0 (3)
C1—C2—C6—N1	173.3 (3)	O8—Nd1—O2—C1	−28.4 (3)
O4—C7—C8—C9	−17.3 (5)	O5—Nd1—O2—C1	106.6 (3)
O3—C7—C8—C9	162.7 (3)	O7—Nd1—O2—C1	−22.9 (3)
O4—C7—C8—C12	166.5 (3)	N7—Nd1—O2—C1	−101.0 (3)
O3—C7—C8—C12	−13.4 (4)	N5—Nd1—O2—C1	47.4 (3)
C10—N2—C9—C8	−2.0 (7)	N4—Nd1—O2—C1	104.6 (3)
C12—C8—C9—N2	−0.2 (6)	N6—Nd1—O2—C1	−134.3 (3)
C7—C8—C9—N2	−176.5 (4)	O4—C7—O3—Nd1	92.5 (5)
C9—N2—C10—C11	3.3 (7)	C8—C7—O3—Nd1	−87.5 (5)
N2—C10—C11—C12	−2.4 (8)	O2—Nd1—O3—C7	122.6 (4)
C10—C11—C12—C8	−0.1 (6)	O8—Nd1—O3—C7	−31.6 (5)
C9—C8—C12—C11	1.3 (5)	O5—Nd1—O3—C7	−97.0 (4)
C7—C8—C12—C11	177.5 (3)	O7—Nd1—O3—C7	86.4 (4)
O6—C13—C14—C15	−1.0 (5)	N7—Nd1—O3—C7	41.5 (4)
O5—C13—C14—C15	179.0 (3)	N5—Nd1—O3—C7	−155.6 (4)
O6—C13—C14—C18	176.1 (3)	N4—Nd1—O3—C7	−166.4 (4)
O5—C13—C14—C18	−3.9 (4)	N6—Nd1—O3—C7	−21.4 (4)
C18—C14—C15—C16	1.4 (6)	O6—C13—O5—Nd1	−41.2 (4)
C13—C14—C15—C16	178.6 (4)	C14—C13—O5—Nd1	138.8 (2)
C14—C15—C16—C17	−2.5 (7)	O3—Nd1—O5—C13	169.8 (2)
C18—N3—C17—C16	−0.4 (8)	O2—Nd1—O5—C13	−120.3 (2)
C15—C16—C17—N3	2.1 (8)	O8—Nd1—O5—C13	31.4 (2)
C17—N3—C18—C14	−0.8 (7)	O7—Nd1—O5—C13	−13.0 (3)
C15—C14—C18—N3	0.3 (6)	N7—Nd1—O5—C13	100.8 (2)
C13—C14—C18—N3	−176.8 (4)	N5—Nd1—O5—C13	−53.0 (2)
C30—N4—C19—C20	1.3 (5)	N4—Nd1—O5—C13	−118.2 (2)
Nd1—N4—C19—C20	178.9 (3)	N6—Nd1—O5—C13	102.8 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7a···O1	0.81 (1)	1.85 (2)	2.627 (3)	160 (4)
O7—H7b···O2w^i	0.82 (1)	1.97 (2)	2.758 (3)	161 (4)
O8—H8a···O5	0.82 (1)	2.62 (4)	3.002 (3)	110 (3)
O8—H8a···O6	0.82 (1)	1.81 (1)	2.617 (3)	167 (4)
O8—H8b···O3w^i	0.82 (1)	1.89 (1)	2.711 (4)	179 (4)
O1w—H1wa···N1^i	0.82 (1)	2.08 (2)	2.868 (5)	162 (5)
O1w—H1wb···N2^ii	0.81 (1)	2.10 (2)	2.900 (5)	167 (5)
O2w—H2wa···O4^iii	0.82 (1)	1.91 (1)	2.727 (4)	176 (4)
O2w—H2wb···O5^iii	0.82 (1)	2.10 (2)	2.898 (3)	164 (4)
O3w—H3wa···O2w	0.81 (1)	2.00 (2)	2.781 (4)	161 (4)
O3w—H3wb···O1w^iv	0.81 (1)	1.97 (1)	2.773 (4)	172 (4)

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