Aqua­(3,5-dinitro­salicylato-κO)bis­(1,10-phenanthroline-κ²N,N′)manganese(II) 3,5-dinitro­salicylate

In the title compound, [Mn(C₇H₃N₂O₇)(C₁₂H₈N₂)₂(H₂O)](C₇H₂N₂O₇), the Mn^II ion is chelated by two phenanthroline ligands, a water mol­ecule and a carboxyl­ate group in an octa­hedral geometry; the two O atoms involved in bonding are cis to each other. The coordinated water mol­ecule links the cation and the carboxyl­ate anion into a linear chain through hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.047
• wR factor = 0.143
• Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         N5

Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N7

Alert level C
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) .         20 Ang.
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)         100 Deg.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          5
PLAT213_ALERT_2_C Atom O4      has ADP max/min Ratio .............       3.20 prola
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.12 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N8
PLAT245_ALERT_2_C U(iso) H34     Smaller than U(eq) O14'    by ...       0.02 AngSq
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O14
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........       O14'
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C33    -   C34    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C34    -   C35    ...       1.38 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O5     ..  C24     ..       2.98 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      38.00 A   3 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.858(10) ......       3.00 su-Ra
              O3   -H3O     1.555   1.555

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

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

---

Computing details

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2007).

Aqua(3,5-dinitrosalicylato-κO)bis(1,10-phenanthroline-κ²N,N')manganese(II) 3,5-dinitrosalicylate

Crystal data

[Mn(C7H3N2O7)(C12H8N2)2(H2O)](C7H2N2O7)	Z = 2
Mr = 887.59	F(000) = 906
Triclinic, P1	Dx = 1.540 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.7446 (2) Å	Cell parameters from 5796 reflections
b = 12.4410 (2) Å	θ = 2.5–23.4°
c = 14.7330 (2) Å	µ = 0.43 mm^−1
α = 66.381 (1)°	T = 293 K
β = 76.477 (1)°	Block, yellow
γ = 87.506 (1)°	0.30 × 0.25 × 0.21 mm
V = 1914.65 (5) Å^3

Data collection

Bruker APEXII diffractometer	8780 independent reflections
Radiation source: medium-focus sealed tube	5344 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
φ and ω scans	θmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −14→15
Tmin = 0.882, Tmax = 0.915	k = −16→16
30694 measured reflections	l = −19→18

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)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.143	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0636P)^2 + 0.3049P] where P = (Fo^2 + 2Fc^2)/3
8780 reflections	(Δ/σ)max = 0.001
589 parameters	Δρmax = 0.34 e Å^−3
6 restraints	Δρmin = −0.34 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Mn1	0.71540 (3)	0.86681 (3)	0.74335 (3)	0.05652 (14)
O1	0.80160 (17)	0.70980 (17)	0.77742 (16)	0.0804 (5)
O2	0.76585 (17)	0.51727 (18)	0.83661 (17)	0.0833 (6)
O3	0.9180 (2)	0.38144 (17)	0.89088 (16)	0.0766 (5)
H3O	0.859 (2)	0.418 (3)	0.872 (3)	0.110 (13)*
O4	1.1001 (4)	0.2605 (3)	0.9360 (5)	0.235 (3)
O5	1.2337 (4)	0.3329 (4)	0.9554 (4)	0.232 (2)
O6	1.2801 (2)	0.7371 (2)	0.8830 (2)	0.1112 (8)
O7	1.1477 (2)	0.8535 (2)	0.8299 (2)	0.1134 (8)
O8	0.9338 (2)	0.82381 (18)	0.48766 (17)	0.0879 (6)
O9	1.1230 (2)	0.82077 (18)	0.4906 (2)	0.1041 (8)
O10	1.2909 (3)	0.4418 (3)	0.6493 (3)	0.1549 (14)
O11	1.1957 (2)	0.2857 (2)	0.6832 (3)	0.1395 (12)
O12	0.7779 (2)	0.2904 (3)	0.7284 (3)	0.1394 (11)
O13	0.7026 (3)	0.4396 (3)	0.6423 (3)	0.1662 (15)
O14'	1.2052 (5)	0.6363 (6)	0.5474 (6)	0.093 (2)	0.378 (5)
H14'	1.202 (9)	0.707 (3)	0.505 (6)	0.11 (4)*	0.378 (5)
O14	0.8171 (3)	0.6389 (3)	0.5611 (3)	0.0762 (11)	0.622 (5)
H14O	0.842 (4)	0.7111 (14)	0.532 (3)	0.069 (15)*	0.622 (5)
O1w	0.84325 (18)	0.94541 (18)	0.60159 (15)	0.0753 (5)
H1w1	0.873 (2)	0.9106 (19)	0.5638 (17)	0.085 (10)*
H1w2	0.861 (3)	1.0183 (9)	0.572 (2)	0.099 (11)*
N1	0.59935 (18)	1.0166 (2)	0.67678 (16)	0.0656 (6)
N2	0.57398 (18)	0.7904 (2)	0.70130 (17)	0.0672 (6)
N3	0.60761 (18)	0.8292 (2)	0.90236 (16)	0.0640 (5)
N4	0.81275 (18)	0.95946 (17)	0.81054 (17)	0.0605 (5)
N5	1.1461 (3)	0.3408 (3)	0.9308 (2)	0.0997 (9)
N6	1.1880 (2)	0.7571 (3)	0.8570 (2)	0.0831 (7)
N7	0.7854 (3)	0.3912 (3)	0.6717 (2)	0.0939 (8)
N8	1.2020 (3)	0.3904 (3)	0.6583 (2)	0.0902 (8)
C1	0.6147 (3)	1.1279 (3)	0.6618 (2)	0.0773 (8)
H1	0.6793	1.1497	0.6782	0.093*
C2	0.5384 (3)	1.2134 (3)	0.6226 (3)	0.0973 (11)
H2	0.5524	1.2908	0.6126	0.117*
C3	0.4437 (3)	1.1828 (4)	0.5991 (3)	0.1020 (12)
H3	0.3917	1.2391	0.5735	0.122*
C4	0.4237 (3)	1.0663 (4)	0.6134 (2)	0.0871 (10)
C5	0.3275 (3)	1.0258 (5)	0.5882 (3)	0.1132 (15)
H5	0.2727	1.0785	0.5626	0.136*
C6	0.3153 (3)	0.9145 (5)	0.6008 (3)	0.1122 (14)
H6	0.2514	0.8911	0.5845	0.135*
C7	0.3977 (2)	0.8299 (4)	0.6385 (2)	0.0884 (10)
C8	0.3891 (3)	0.7128 (4)	0.6516 (3)	0.1049 (13)
H8	0.3269	0.6860	0.6356	0.126*
C9	0.4706 (3)	0.6381 (4)	0.6874 (3)	0.0999 (11)
H9	0.4658	0.5603	0.6954	0.120*
C10	0.5624 (3)	0.6801 (3)	0.7123 (2)	0.0828 (9)
H10	0.6178	0.6282	0.7377	0.099*
C11	0.4923 (2)	0.8654 (3)	0.66491 (19)	0.0683 (7)
C12	0.5058 (2)	0.9854 (3)	0.65220 (19)	0.0685 (7)
C13	0.5102 (3)	0.7596 (3)	0.9496 (2)	0.0871 (9)
H13	0.4832	0.7208	0.9156	0.105*
C14	0.4474 (3)	0.7424 (4)	1.0467 (3)	0.1098 (13)
H14	0.3810	0.6913	1.0780	0.132*
C15	0.4837 (3)	0.8003 (4)	1.0951 (3)	0.1052 (12)
H15	0.4406	0.7913	1.1595	0.126*
C16	0.5851 (3)	0.8740 (3)	1.0503 (2)	0.0819 (8)
C17	0.6331 (4)	0.9349 (4)	1.0975 (3)	0.1095 (12)
H17	0.5927	0.9291	1.1617	0.131*
C18	0.7327 (4)	0.9993 (3)	1.0537 (3)	0.1050 (12)
H18	0.7604	1.0382	1.0872	0.126*
C19	0.7992 (3)	1.0102 (2)	0.9548 (3)	0.0797 (9)
C20	0.9089 (4)	1.0699 (3)	0.9077 (3)	0.0947 (11)
H20	0.9407	1.1092	0.9388	0.114*
C21	0.9694 (3)	1.0711 (3)	0.8167 (3)	0.0899 (10)
H21	1.0439	1.1082	0.7864	0.108*
C22	0.9178 (2)	1.0153 (2)	0.7690 (2)	0.0744 (8)
H22	0.9587	1.0176	0.7060	0.089*
C23	0.7544 (2)	0.9544 (2)	0.9037 (2)	0.0617 (6)
C24	0.6456 (2)	0.8858 (2)	0.9519 (2)	0.0620 (6)
C25	0.8292 (2)	0.6066 (2)	0.81715 (19)	0.0604 (6)
C26	0.9469 (2)	0.5864 (2)	0.84130 (17)	0.0519 (5)
C27	0.9858 (2)	0.4708 (2)	0.87665 (18)	0.0576 (6)
C28	1.0975 (2)	0.4568 (2)	0.89646 (19)	0.0648 (7)
C29	1.1641 (2)	0.5491 (3)	0.8895 (2)	0.0689 (7)
H29	1.2371	0.5372	0.9052	0.083*
C30	1.1212 (2)	0.6592 (2)	0.85881 (19)	0.0628 (6)
C31	1.0149 (2)	0.6792 (2)	0.83278 (18)	0.0566 (6)
H31	0.9889	0.7550	0.8095	0.068*
C32	1.0244 (3)	0.7719 (3)	0.5091 (2)	0.0775 (8)
C33	1.0132 (2)	0.6399 (2)	0.56241 (19)	0.0641 (7)
C34	1.1110 (3)	0.5779 (2)	0.5848 (2)	0.0643 (7)
H34	1.1837	0.6174	0.5664	0.077*	0.378 (5)
C35	1.0994 (2)	0.4566 (2)	0.6348 (2)	0.0669 (7)
C36	0.9931 (3)	0.3968 (2)	0.6626 (2)	0.0705 (7)
H36	0.9864	0.3155	0.6967	0.085*
C37	0.8971 (2)	0.4582 (3)	0.6396 (2)	0.0690 (7)
C38	0.9039 (2)	0.5803 (2)	0.5880 (2)	0.0655 (7)
H38	0.8382	0.6207	0.5712	0.079*	0.622 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0495 (2)	0.0632 (3)	0.0660 (3)	0.00642 (16)	−0.02416 (17)	−0.02982 (19)
O1	0.0826 (13)	0.0697 (13)	0.1018 (15)	0.0213 (10)	−0.0459 (11)	−0.0362 (11)
O2	0.0750 (13)	0.0738 (13)	0.1073 (16)	−0.0062 (10)	−0.0354 (11)	−0.0342 (11)
O3	0.1009 (16)	0.0537 (11)	0.0814 (14)	0.0028 (11)	−0.0319 (12)	−0.0274 (10)
O4	0.207 (4)	0.087 (2)	0.478 (8)	0.076 (2)	−0.188 (5)	−0.130 (4)
O5	0.216 (4)	0.150 (3)	0.391 (7)	0.117 (3)	−0.204 (5)	−0.109 (4)
O6	0.0742 (15)	0.154 (2)	0.126 (2)	−0.0119 (14)	−0.0357 (14)	−0.0685 (18)
O7	0.119 (2)	0.0839 (17)	0.155 (2)	−0.0120 (15)	−0.0505 (18)	−0.0547 (17)
O8	0.1029 (16)	0.0733 (13)	0.0882 (15)	0.0233 (12)	−0.0242 (12)	−0.0342 (11)
O9	0.0998 (17)	0.0607 (13)	0.133 (2)	−0.0055 (12)	−0.0115 (15)	−0.0270 (13)
O10	0.106 (2)	0.102 (2)	0.266 (4)	0.0215 (17)	−0.093 (2)	−0.058 (2)
O11	0.1033 (19)	0.0736 (17)	0.205 (3)	0.0189 (14)	−0.0097 (19)	−0.0355 (18)
O12	0.117 (2)	0.095 (2)	0.174 (3)	−0.0341 (17)	−0.027 (2)	−0.020 (2)
O13	0.092 (2)	0.139 (3)	0.244 (4)	−0.0216 (19)	−0.060 (2)	−0.039 (3)
O14'	0.076 (4)	0.081 (5)	0.120 (5)	0.002 (3)	−0.030 (4)	−0.036 (4)
O14	0.064 (2)	0.075 (2)	0.091 (2)	0.0144 (17)	−0.0202 (17)	−0.034 (2)
O1w	0.0826 (13)	0.0617 (13)	0.0750 (13)	0.0055 (11)	−0.0056 (10)	−0.0281 (11)
N1	0.0586 (13)	0.0798 (16)	0.0638 (14)	0.0169 (11)	−0.0184 (10)	−0.0336 (12)
N2	0.0572 (13)	0.0858 (16)	0.0711 (14)	0.0029 (11)	−0.0265 (11)	−0.0380 (12)
N3	0.0534 (12)	0.0792 (14)	0.0667 (14)	0.0064 (11)	−0.0236 (10)	−0.0319 (12)
N4	0.0597 (12)	0.0532 (12)	0.0722 (14)	0.0029 (10)	−0.0284 (11)	−0.0219 (10)
N5	0.111 (2)	0.092 (2)	0.112 (2)	0.0543 (19)	−0.0487 (18)	−0.0501 (18)
N6	0.0708 (17)	0.102 (2)	0.0897 (18)	−0.0102 (15)	−0.0211 (14)	−0.0493 (17)
N7	0.085 (2)	0.090 (2)	0.105 (2)	−0.0154 (17)	−0.0157 (17)	−0.0388 (18)
N8	0.0851 (19)	0.0695 (18)	0.107 (2)	0.0112 (15)	−0.0209 (16)	−0.0281 (15)
C1	0.0792 (19)	0.078 (2)	0.0750 (19)	0.0238 (16)	−0.0195 (15)	−0.0327 (16)
C2	0.104 (3)	0.096 (2)	0.082 (2)	0.042 (2)	−0.017 (2)	−0.0332 (19)
C3	0.089 (3)	0.127 (3)	0.074 (2)	0.058 (2)	−0.0207 (18)	−0.028 (2)
C4	0.0608 (18)	0.132 (3)	0.0588 (18)	0.0341 (19)	−0.0176 (13)	−0.0287 (19)
C5	0.060 (2)	0.188 (5)	0.075 (2)	0.036 (3)	−0.0318 (17)	−0.031 (3)
C6	0.060 (2)	0.194 (5)	0.076 (2)	−0.001 (3)	−0.0319 (17)	−0.038 (3)
C7	0.0539 (16)	0.153 (3)	0.0623 (18)	−0.0075 (19)	−0.0194 (13)	−0.043 (2)
C8	0.073 (2)	0.170 (4)	0.088 (2)	−0.033 (2)	−0.0222 (18)	−0.062 (3)
C9	0.089 (2)	0.132 (3)	0.099 (3)	−0.028 (2)	−0.022 (2)	−0.064 (2)
C10	0.0750 (19)	0.098 (2)	0.093 (2)	−0.0075 (16)	−0.0273 (16)	−0.0513 (19)
C11	0.0465 (14)	0.110 (2)	0.0525 (15)	0.0019 (14)	−0.0156 (11)	−0.0345 (15)
C12	0.0465 (14)	0.106 (2)	0.0506 (15)	0.0168 (14)	−0.0134 (11)	−0.0296 (15)
C13	0.0601 (17)	0.122 (3)	0.082 (2)	−0.0101 (17)	−0.0167 (15)	−0.043 (2)
C14	0.073 (2)	0.163 (4)	0.085 (2)	−0.025 (2)	−0.0048 (18)	−0.045 (3)
C15	0.080 (2)	0.154 (4)	0.078 (2)	0.005 (2)	−0.0045 (18)	−0.051 (2)
C16	0.090 (2)	0.097 (2)	0.073 (2)	0.0242 (18)	−0.0312 (17)	−0.0436 (18)
C17	0.138 (3)	0.128 (3)	0.090 (3)	0.020 (3)	−0.034 (2)	−0.070 (2)
C18	0.151 (4)	0.101 (3)	0.108 (3)	0.024 (3)	−0.061 (3)	−0.072 (2)
C19	0.108 (2)	0.0577 (16)	0.095 (2)	0.0142 (16)	−0.0572 (19)	−0.0362 (16)
C20	0.128 (3)	0.0606 (18)	0.121 (3)	0.0038 (19)	−0.078 (3)	−0.0357 (19)
C21	0.090 (2)	0.0590 (18)	0.118 (3)	−0.0114 (15)	−0.056 (2)	−0.0135 (18)
C22	0.0696 (17)	0.0610 (16)	0.089 (2)	−0.0044 (14)	−0.0342 (15)	−0.0176 (15)
C23	0.0780 (17)	0.0483 (14)	0.0723 (17)	0.0190 (12)	−0.0410 (14)	−0.0268 (12)
C24	0.0637 (15)	0.0647 (16)	0.0670 (17)	0.0187 (13)	−0.0285 (13)	−0.0302 (13)
C25	0.0658 (16)	0.0609 (16)	0.0599 (15)	0.0075 (13)	−0.0215 (12)	−0.0265 (13)
C26	0.0588 (14)	0.0527 (14)	0.0476 (13)	0.0051 (11)	−0.0151 (10)	−0.0226 (11)
C27	0.0738 (16)	0.0540 (14)	0.0490 (14)	0.0072 (12)	−0.0161 (12)	−0.0242 (11)
C28	0.0785 (18)	0.0657 (17)	0.0547 (15)	0.0233 (14)	−0.0233 (13)	−0.0264 (13)
C29	0.0604 (16)	0.093 (2)	0.0603 (16)	0.0169 (15)	−0.0221 (12)	−0.0346 (15)
C30	0.0602 (15)	0.0720 (17)	0.0601 (16)	−0.0030 (13)	−0.0153 (12)	−0.0292 (13)
C31	0.0643 (15)	0.0537 (14)	0.0529 (14)	0.0037 (11)	−0.0163 (11)	−0.0211 (11)
C32	0.096 (2)	0.0627 (18)	0.0692 (19)	0.0044 (18)	−0.0037 (17)	−0.0307 (15)
C33	0.0763 (18)	0.0607 (16)	0.0568 (15)	0.0044 (14)	−0.0069 (13)	−0.0301 (13)
C34	0.0671 (17)	0.0628 (17)	0.0658 (16)	−0.0020 (14)	−0.0067 (13)	−0.0329 (13)
C35	0.0704 (17)	0.0649 (17)	0.0679 (17)	0.0097 (14)	−0.0113 (13)	−0.0326 (14)
C36	0.0784 (19)	0.0596 (16)	0.0722 (18)	−0.0003 (14)	−0.0082 (14)	−0.0301 (14)
C37	0.0691 (17)	0.0726 (18)	0.0680 (17)	−0.0068 (14)	−0.0063 (13)	−0.0353 (15)
C38	0.0698 (17)	0.0722 (18)	0.0596 (16)	0.0094 (14)	−0.0133 (13)	−0.0332 (14)

Geometric parameters (Å, º)

Mn1—O1	2.091 (2)	C6—H6	0.9300
Mn1—O1w	2.144 (2)	C7—C8	1.396 (5)
Mn1—N1	2.287 (2)	C7—C11	1.402 (4)
Mn1—N2	2.266 (2)	C8—C9	1.351 (5)
Mn1—N3	2.257 (2)	C8—H8	0.9300
Mn1—N4	2.275 (2)	C9—C10	1.398 (4)
O1—C25	1.244 (3)	C9—H9	0.9300
O2—C25	1.260 (3)	C10—H10	0.9300
O3—C27	1.314 (3)	C11—C12	1.439 (4)
O3—H3O	0.858 (10)	C13—C14	1.383 (4)
O4—N5	1.123 (4)	C13—H13	0.9300
O5—N5	1.156 (5)	C14—C15	1.338 (5)
O6—N6	1.213 (3)	C14—H14	0.9300
O7—N6	1.216 (3)	C15—C16	1.391 (5)
O8—C32	1.258 (4)	C15—H15	0.9300
O9—C32	1.252 (4)	C16—C24	1.409 (4)
O10—N8	1.201 (3)	C16—C17	1.420 (5)
O11—N8	1.204 (3)	C17—C18	1.320 (5)
O12—N7	1.190 (4)	C17—H17	0.9300
O13—N7	1.197 (4)	C18—C19	1.438 (5)
O14'—C34	1.233 (6)	C18—H18	0.9300
O14'—H14'	0.853 (10)	C19—C20	1.394 (5)
O14—C38	1.273 (4)	C19—C23	1.401 (4)
O14—H14O	0.855 (10)	C20—C21	1.358 (5)
O1w—H1w1	0.843 (10)	C20—H20	0.9300
O1w—H1w2	0.844 (10)	C21—C22	1.403 (4)
N1—C1	1.325 (3)	C21—H21	0.9300
N1—C12	1.351 (3)	C22—H22	0.9300
N2—C10	1.326 (4)	C23—C24	1.432 (4)
N2—C11	1.356 (3)	C25—C26	1.492 (3)
N3—C13	1.332 (3)	C26—C31	1.380 (3)
N3—C24	1.349 (3)	C26—C27	1.415 (3)
N4—C22	1.327 (3)	C27—C28	1.398 (4)
N4—C23	1.361 (3)	C28—C29	1.374 (4)
N5—C28	1.465 (4)	C29—C30	1.373 (4)
N6—C30	1.465 (4)	C29—H29	0.9300
N7—C37	1.459 (4)	C30—C31	1.374 (3)
N8—C35	1.460 (4)	C31—H31	0.9300
C1—C2	1.392 (4)	C32—C33	1.506 (4)
C1—H1	0.9300	C33—C34	1.385 (4)
C2—C3	1.350 (5)	C33—C38	1.405 (4)
C2—H2	0.9300	C34—C35	1.385 (4)
C3—C4	1.401 (5)	C34—H34	0.9300
C3—H3	0.9300	C35—C36	1.370 (4)
C4—C12	1.408 (4)	C36—C37	1.365 (4)
C4—C5	1.435 (5)	C36—H36	0.9300
C5—C6	1.332 (6)	C37—C38	1.395 (4)
C5—H5	0.9300	C38—H38	0.9300
C6—C7	1.430 (5)
O1—Mn1—O1w	90.12 (8)	N3—C13—C14	123.0 (3)
O1—Mn1—N1	162.60 (8)	N3—C13—H13	118.5
O1—Mn1—N2	91.03 (8)	C14—C13—H13	118.5
O1—Mn1—N3	97.63 (8)	C15—C14—C13	119.0 (3)
O1—Mn1—N4	99.90 (7)	C15—C14—H14	120.5
O1w—Mn1—N1	86.90 (8)	C13—C14—H14	120.5
O1w—Mn1—N2	103.27 (8)	C14—C15—C16	120.9 (3)
O1w—Mn1—N3	161.32 (8)	C14—C15—H15	119.5
O1w—Mn1—N4	88.67 (8)	C16—C15—H15	119.5
N1—Mn1—N2	73.04 (8)	C15—C16—C24	117.0 (3)
N1—Mn1—N3	90.47 (8)	C15—C16—C17	124.9 (3)
N1—Mn1—N4	97.16 (8)	C24—C16—C17	118.1 (3)
N2—Mn1—N3	93.60 (8)	C18—C17—C16	122.6 (3)
N2—Mn1—N4	163.84 (8)	C18—C17—H17	118.7
N3—Mn1—N4	73.30 (8)	C16—C17—H17	118.7
C25—O1—Mn1	164.5 (2)	C17—C18—C19	121.0 (3)
C27—O3—H3O	99 (2)	C17—C18—H18	119.5
C34—O14'—H14'	115 (7)	C19—C18—H18	119.5
C38—O14—H14O	107 (3)	C20—C19—C23	117.4 (3)
Mn1—O1w—H1w1	124.9 (17)	C20—C19—C18	123.8 (3)
Mn1—O1w—H1w2	123.0 (17)	C23—C19—C18	118.8 (3)
H1w1—O1w—H1w2	111.4 (16)	C21—C20—C19	120.5 (3)
C1—N1—C12	118.3 (3)	C21—C20—H20	119.8
C1—N1—Mn1	126.52 (19)	C19—C20—H20	119.8
C12—N1—Mn1	115.13 (19)	C20—C21—C22	118.9 (3)
C10—N2—C11	118.2 (2)	C20—C21—H21	120.6
C10—N2—Mn1	126.1 (2)	C22—C21—H21	120.6
C11—N2—Mn1	115.66 (18)	N4—C22—C21	122.4 (3)
C13—N3—C24	118.0 (2)	N4—C22—H22	118.8
C13—N3—Mn1	126.25 (19)	C21—C22—H22	118.8
C24—N3—Mn1	115.73 (17)	N4—C23—C19	122.3 (3)
C22—N4—C23	118.5 (2)	N4—C23—C24	118.2 (2)
C22—N4—Mn1	127.0 (2)	C19—C23—C24	119.4 (3)
C23—N4—Mn1	114.48 (16)	N3—C24—C16	122.1 (3)
O4—N5—O5	120.0 (4)	N3—C24—C23	117.8 (2)
O4—N5—C28	122.4 (4)	C16—C24—C23	120.0 (2)
O5—N5—C28	117.7 (4)	O1—C25—O2	124.6 (2)
O6—N6—O7	123.8 (3)	O1—C25—C26	118.1 (2)
O6—N6—C30	118.1 (3)	O2—C25—C26	117.3 (2)
O7—N6—C30	118.1 (3)	C31—C26—C27	120.5 (2)
O12—N7—O13	121.4 (3)	C31—C26—C25	120.1 (2)
O12—N7—C37	119.3 (3)	C27—C26—C25	119.4 (2)
O13—N7—C37	119.3 (3)	O3—C27—C28	122.4 (2)
O10—N8—O11	121.9 (3)	O3—C27—C26	120.5 (2)
O10—N8—C35	119.4 (3)	C28—C27—C26	117.1 (2)
O11—N8—C35	118.6 (3)	C29—C28—C27	122.1 (2)
N1—C1—C2	122.9 (3)	C29—C28—N5	117.0 (3)
N1—C1—H1	118.5	C27—C28—N5	120.9 (3)
C2—C1—H1	118.5	C30—C29—C28	118.9 (2)
C3—C2—C1	119.2 (4)	C30—C29—H29	120.5
C3—C2—H2	120.4	C28—C29—H29	120.5
C1—C2—H2	120.4	C29—C30—C31	121.4 (2)
C2—C3—C4	120.1 (3)	C29—C30—N6	119.5 (3)
C2—C3—H3	120.0	C31—C30—N6	119.0 (3)
C4—C3—H3	120.0	C30—C31—C26	119.8 (2)
C3—C4—C12	117.2 (3)	C30—C31—H31	120.1
C3—C4—C5	124.2 (4)	C26—C31—H31	120.1
C12—C4—C5	118.6 (4)	O9—C32—O8	125.5 (3)
C6—C5—C4	121.3 (4)	O9—C32—C33	117.1 (3)
C6—C5—H5	119.4	O8—C32—C33	117.4 (3)
C4—C5—H5	119.4	C34—C33—C38	120.3 (2)
C5—C6—C7	121.9 (4)	C34—C33—C32	119.8 (3)
C5—C6—H6	119.0	C38—C33—C32	119.8 (3)
C7—C6—H6	119.0	O14'—C34—C33	115.3 (4)
C8—C7—C11	117.6 (3)	O14'—C34—C35	124.8 (4)
C8—C7—C6	123.8 (3)	C33—C34—C35	119.4 (3)
C11—C7—C6	118.7 (4)	C33—C34—H34	120.3
C9—C8—C7	120.3 (3)	C35—C34—H34	120.3
C9—C8—H8	119.8	C36—C35—C34	121.3 (3)
C7—C8—H8	119.8	C36—C35—N8	119.0 (3)
C8—C9—C10	118.8 (4)	C34—C35—N8	119.8 (3)
C8—C9—H9	120.6	C37—C36—C35	119.2 (3)
C10—C9—H9	120.6	C37—C36—H36	120.4
N2—C10—C9	123.0 (3)	C35—C36—H36	120.4
N2—C10—H10	118.5	C36—C37—C38	122.1 (3)
C9—C10—H10	118.5	C36—C37—N7	117.4 (3)
N2—C11—C7	122.2 (3)	C38—C37—N7	120.6 (3)
N2—C11—C12	118.0 (2)	O14—C38—C37	123.2 (3)
C7—C11—C12	119.8 (3)	O14—C38—C33	119.0 (3)
N1—C12—C4	122.3 (3)	C37—C38—C33	117.7 (3)
N1—C12—C11	118.0 (2)	C37—C38—H38	121.1
C4—C12—C11	119.7 (3)	C33—C38—H38	121.1
O1w—Mn1—O1—C25	−172.4 (7)	C17—C18—C19—C20	−175.3 (4)
N3—Mn1—O1—C25	24.7 (7)	C17—C18—C19—C23	2.2 (5)
N2—Mn1—O1—C25	−69.1 (7)	C23—C19—C20—C21	−1.2 (4)
N4—Mn1—O1—C25	98.9 (7)	C18—C19—C20—C21	176.3 (3)
N1—Mn1—O1—C25	−92.4 (7)	C19—C20—C21—C22	2.6 (5)
O1—Mn1—N1—C1	−153.1 (3)	C23—N4—C22—C21	−1.3 (4)
O1w—Mn1—N1—C1	−72.6 (2)	Mn1—N4—C22—C21	179.2 (2)
N3—Mn1—N1—C1	88.9 (2)	C20—C21—C22—N4	−1.3 (4)
N2—Mn1—N1—C1	−177.5 (2)	C22—N4—C23—C19	2.8 (4)
N4—Mn1—N1—C1	15.7 (2)	Mn1—N4—C23—C19	−177.64 (19)
O1—Mn1—N1—C12	27.8 (4)	C22—N4—C23—C24	−174.9 (2)
O1w—Mn1—N1—C12	108.24 (17)	Mn1—N4—C23—C24	4.7 (3)
N3—Mn1—N1—C12	−90.27 (17)	C20—C19—C23—N4	−1.6 (4)
N2—Mn1—N1—C12	3.35 (16)	C18—C19—C23—N4	−179.2 (3)
N4—Mn1—N1—C12	−163.49 (17)	C20—C19—C23—C24	176.1 (2)
O1—Mn1—N2—C10	6.3 (2)	C18—C19—C23—C24	−1.5 (4)
O1w—Mn1—N2—C10	96.7 (2)	C13—N3—C24—C16	−0.6 (4)
N3—Mn1—N2—C10	−91.4 (2)	Mn1—N3—C24—C16	177.9 (2)
N4—Mn1—N2—C10	−126.5 (3)	C13—N3—C24—C23	176.0 (2)
N1—Mn1—N2—C10	179.2 (2)	Mn1—N3—C24—C23	−5.6 (3)
O1—Mn1—N2—C11	−176.08 (18)	C15—C16—C24—N3	0.3 (4)
O1w—Mn1—N2—C11	−85.72 (18)	C17—C16—C24—N3	178.6 (3)
N3—Mn1—N2—C11	86.20 (18)	C15—C16—C24—C23	−176.1 (3)
N4—Mn1—N2—C11	51.1 (4)	C17—C16—C24—C23	2.1 (4)
N1—Mn1—N2—C11	−3.19 (17)	N4—C23—C24—N3	0.5 (3)
O1—Mn1—N3—C13	−77.8 (2)	C19—C23—C24—N3	−177.2 (2)
O1w—Mn1—N3—C13	168.5 (3)	N4—C23—C24—C16	177.2 (2)
N2—Mn1—N3—C13	13.8 (3)	C19—C23—C24—C16	−0.6 (4)
N4—Mn1—N3—C13	−175.9 (3)	Mn1—O1—C25—O2	54.5 (8)
N1—Mn1—N3—C13	86.8 (2)	Mn1—O1—C25—C26	−127.1 (6)
O1—Mn1—N3—C24	103.93 (18)	O1—C25—C26—C31	8.9 (3)
O1w—Mn1—N3—C24	−9.9 (4)	O2—C25—C26—C31	−172.6 (2)
N2—Mn1—N3—C24	−164.55 (18)	O1—C25—C26—C27	−173.5 (2)
N4—Mn1—N3—C24	5.82 (17)	O2—C25—C26—C27	5.0 (3)
N1—Mn1—N3—C24	−91.51 (18)	C31—C26—C27—O3	175.7 (2)
O1—Mn1—N4—C22	79.0 (2)	C25—C26—C27—O3	−1.9 (3)
O1w—Mn1—N4—C22	−10.9 (2)	C31—C26—C27—C28	−3.5 (3)
N3—Mn1—N4—C22	174.1 (2)	C25—C26—C27—C28	178.9 (2)
N2—Mn1—N4—C22	−149.1 (3)	O3—C27—C28—C29	−174.6 (2)
N1—Mn1—N4—C22	−97.6 (2)	C26—C27—C28—C29	4.7 (4)
O1—Mn1—N4—C23	−100.52 (17)	O3—C27—C28—N5	2.4 (4)
O1w—Mn1—N4—C23	169.59 (17)	C26—C27—C28—N5	−178.4 (2)
N3—Mn1—N4—C23	−5.45 (16)	O4—N5—C28—C29	−177.5 (5)
N2—Mn1—N4—C23	31.4 (4)	O5—N5—C28—C29	4.4 (5)
N1—Mn1—N4—C23	82.88 (17)	O4—N5—C28—C27	5.4 (6)
C12—N1—C1—C2	0.4 (4)	O5—N5—C28—C27	−172.6 (4)
Mn1—N1—C1—C2	−178.7 (2)	C27—C28—C29—C30	−2.2 (4)
N1—C1—C2—C3	0.5 (5)	N5—C28—C29—C30	−179.2 (2)
C1—C2—C3—C4	−0.6 (5)	C28—C29—C30—C31	−1.6 (4)
C2—C3—C4—C12	−0.2 (5)	C28—C29—C30—N6	176.3 (2)
C2—C3—C4—C5	−178.2 (3)	O6—N6—C30—C29	0.0 (4)
C3—C4—C5—C6	177.9 (4)	O7—N6—C30—C29	−179.7 (3)
C12—C4—C5—C6	−0.1 (5)	O6—N6—C30—C31	177.9 (3)
C4—C5—C6—C7	−0.8 (6)	O7—N6—C30—C31	−1.8 (4)
C5—C6—C7—C8	−179.2 (4)	C29—C30—C31—C26	2.7 (4)
C5—C6—C7—C11	1.4 (5)	N6—C30—C31—C26	−175.2 (2)
C11—C7—C8—C9	−0.7 (5)	C27—C26—C31—C30	0.0 (3)
C6—C7—C8—C9	179.8 (3)	C25—C26—C31—C30	177.5 (2)
C7—C8—C9—C10	0.9 (5)	O9—C32—C33—C34	−2.7 (4)
C11—N2—C10—C9	0.5 (4)	O8—C32—C33—C34	177.8 (2)
Mn1—N2—C10—C9	178.0 (2)	O9—C32—C33—C38	178.1 (3)
C8—C9—C10—N2	−0.8 (5)	O8—C32—C33—C38	−1.4 (4)
C10—N2—C11—C7	−0.3 (4)	C38—C33—C34—O14'	170.6 (4)
Mn1—N2—C11—C7	−178.1 (2)	C32—C33—C34—O14'	−8.5 (5)
C10—N2—C11—C12	−179.5 (2)	C38—C33—C34—C35	−1.5 (4)
Mn1—N2—C11—C12	2.8 (3)	C32—C33—C34—C35	179.3 (2)
C8—C7—C11—N2	0.5 (4)	O14'—C34—C35—C36	−171.4 (5)
C6—C7—C11—N2	179.9 (3)	C33—C34—C35—C36	0.0 (4)
C8—C7—C11—C12	179.6 (3)	O14'—C34—C35—N8	8.4 (6)
C6—C7—C11—C12	−1.0 (4)	C33—C34—C35—N8	179.7 (2)
C1—N1—C12—C4	−1.3 (4)	O10—N8—C35—C36	−168.2 (3)
Mn1—N1—C12—C4	177.96 (19)	O11—N8—C35—C36	14.0 (4)
C1—N1—C12—C11	177.6 (2)	O10—N8—C35—C34	12.0 (5)
Mn1—N1—C12—C11	−3.2 (3)	O11—N8—C35—C34	−165.7 (3)
C3—C4—C12—N1	1.1 (4)	C34—C35—C36—C37	0.6 (4)
C5—C4—C12—N1	179.3 (3)	N8—C35—C36—C37	−179.1 (2)
C3—C4—C12—C11	−177.7 (3)	C35—C36—C37—C38	0.4 (4)
C5—C4—C12—C11	0.5 (4)	C35—C36—C37—N7	−179.2 (3)
N2—C11—C12—N1	0.3 (4)	O12—N7—C37—C36	10.8 (4)
C7—C11—C12—N1	−178.8 (2)	O13—N7—C37—C36	−170.9 (3)
N2—C11—C12—C4	179.2 (2)	O12—N7—C37—C38	−168.8 (3)
C7—C11—C12—C4	0.1 (4)	O13—N7—C37—C38	9.5 (5)
C24—N3—C13—C14	−0.5 (5)	C36—C37—C38—O14	176.3 (3)
Mn1—N3—C13—C14	−178.8 (3)	N7—C37—C38—O14	−4.1 (4)
N3—C13—C14—C15	1.9 (6)	C36—C37—C38—C33	−1.8 (4)
C13—C14—C15—C16	−2.1 (6)	N7—C37—C38—C33	177.8 (2)
C14—C15—C16—C24	1.0 (5)	C34—C33—C38—O14	−175.8 (3)
C14—C15—C16—C17	−177.1 (4)	C32—C33—C38—O14	3.3 (4)
C15—C16—C17—C18	176.6 (4)	C34—C33—C38—C37	2.4 (4)
C24—C16—C17—C18	−1.5 (6)	C32—C33—C38—C37	−178.4 (2)
C16—C17—C18—C19	−0.6 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O8	0.84 (1)	1.86 (1)	2.701 (3)	176 (2)
O1w—H1w2···O9^i	0.84 (1)	1.84 (1)	2.673 (3)	172 (3)
O14—H14o···O8	0.86 (1)	1.62 (2)	2.435 (4)	158 (4)
O14′—H14′···O9	0.85 (1)	1.63 (6)	2.354 (7)	141 (9)

Symmetry code: (i) −x+2, −y+2, −z+1.