Bis(9-hydroxy­fluorene-9-carboxyl­ato-κ²O,O′)­tri­pyridine­cadmium(II)

In the title complex, [Cd(C₁₄H₉O₃)₂(C₅H₅N)₃], the Cd^II atom has a pentagonal–bipyramidal geometry, with four carboxyl­ate O atoms from two bidentate 9-hydroxy­fuorene-9-carboxyl­ate ligands and one pyridine N atom in the equatorial plane, and two further pyridine N atoms in the axial positions. Intermolecular O—H...O hydrogen bonds give rise to a chain structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.037
• wR factor = 0.102
• Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors  for        C30

Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.85 Ratio
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O1      ..      22.64 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O2      ..      10.87 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O4      ..      19.94 su

Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O5      ..       5.99 su
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         O1
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         O4
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C35
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N1
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C31

   1 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   6 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
  11 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis(9-hydroxyfluorene-9-carboxylato-κ²O,O')tripyridinecadmium(II)

Crystal data

[Cd(C14H9O3)2(C5H5N)3]	F(000) = 1632
Mr = 800.13	Dx = 1.459 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 32513 reflections
a = 10.266 (2) Å	θ = 3.1–27.4°
b = 26.359 (5) Å	µ = 0.65 mm^−1
c = 13.462 (3) Å	T = 293 K
β = 91.62 (3)°	Prism, colorless
V = 3641.4 (13) Å^3	0.39 × 0.25 × 0.18 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	8302 independent reflections
Radiation source: fine-focus sealed tube	7477 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
Detector resolution: 10.000 pixels mm^-1	θmax = 27.5°, θmin = 3.1°
ω scans	h = −13→13
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −34→34
Tmin = 0.784, Tmax = 0.891	l = −14→17
32752 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)] = 0.037	Hydrogen site location: difmap (O-H) and geom (C-H)
wR(F^2) = 0.102	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.062P)^2 + 1.2795P] where P = (Fo^2 + 2Fc^2)/3
8302 reflections	(Δ/σ)max < 0.001
484 parameters	Δρmax = 0.61 e Å^−3
2 restraints	Δρmin = −0.73 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.063095 (13)	0.228315 (5)	0.587630 (11)	0.03848 (7)
O1	0.19560 (19)	0.19692 (6)	0.44216 (15)	0.0596 (4)
O2	0.12586 (17)	0.14291 (6)	0.55208 (13)	0.0546 (4)
O3	0.3361 (2)	0.13366 (8)	0.34863 (16)	0.0658 (5)
O4	−0.0196 (2)	0.30735 (6)	0.67110 (14)	0.0597 (4)
O5	0.0795 (2)	0.31139 (6)	0.52998 (13)	0.0512 (4)
O6	−0.0106 (2)	0.40883 (6)	0.69658 (13)	0.0584 (4)
N1	−0.1285 (2)	0.21155 (9)	0.49444 (17)	0.0537 (5)
N2	0.2668 (2)	0.23500 (8)	0.66788 (18)	0.0551 (5)
N3	−0.0477 (2)	0.19109 (7)	0.71958 (15)	0.0459 (4)
C1	0.1884 (2)	0.15377 (8)	0.47778 (18)	0.0450 (5)
C2	0.2627 (2)	0.11125 (9)	0.42455 (17)	0.0464 (5)
C3	0.3443 (2)	0.08128 (9)	0.49974 (18)	0.0495 (5)
C4	0.4485 (3)	0.09642 (12)	0.5579 (2)	0.0646 (7)
C5	0.5051 (3)	0.06216 (15)	0.6244 (2)	0.0796 (9)
C6	0.4570 (4)	0.01423 (14)	0.6325 (2)	0.0796 (10)
C7	0.3518 (3)	−0.00151 (11)	0.5756 (2)	0.0693 (8)
C8	0.2953 (3)	0.03244 (9)	0.50789 (19)	0.0534 (6)
C9	0.1864 (3)	0.02604 (9)	0.43660 (19)	0.0544 (6)
C10	0.1053 (3)	−0.01524 (11)	0.4162 (3)	0.0711 (8)
C11	0.0086 (4)	−0.01038 (13)	0.3449 (3)	0.0827 (10)
C12	−0.0080 (3)	0.03369 (14)	0.2929 (3)	0.0823 (10)
C13	0.0720 (3)	0.07533 (12)	0.3126 (2)	0.0698 (8)
C14	0.1674 (2)	0.07119 (9)	0.38533 (18)	0.0500 (5)
C15	0.0244 (2)	0.33147 (8)	0.60048 (16)	0.0403 (4)
C16	−0.0011 (2)	0.38939 (8)	0.59964 (16)	0.0423 (4)
C17	0.1021 (2)	0.41889 (8)	0.54612 (17)	0.0455 (5)
C18	0.2293 (3)	0.42718 (10)	0.5754 (2)	0.0597 (6)
C19	0.3067 (3)	0.45725 (12)	0.5164 (3)	0.0733 (8)
C20	0.2556 (3)	0.47886 (10)	0.4313 (3)	0.0735 (9)
C21	0.1281 (3)	0.47105 (9)	0.4015 (2)	0.0637 (7)
C22	0.0500 (3)	0.44017 (8)	0.45888 (18)	0.0497 (5)
C23	−0.0871 (3)	0.42591 (9)	0.44869 (19)	0.0524 (6)
C24	−0.1804 (3)	0.43598 (12)	0.3755 (2)	0.0750 (9)
C25	−0.3050 (4)	0.41807 (15)	0.3875 (3)	0.0909 (11)
C26	−0.3385 (3)	0.39149 (13)	0.4701 (3)	0.0868 (11)
C27	−0.2455 (3)	0.38071 (11)	0.5437 (3)	0.0671 (7)
C28	−0.1202 (2)	0.39788 (8)	0.53203 (19)	0.0489 (5)
C29	−0.2298 (4)	0.24048 (18)	0.5015 (4)	0.1084 (16)
C30	−0.3458 (5)	0.2305 (2)	0.4538 (5)	0.155 (3)
C31	−0.3581 (4)	0.18933 (18)	0.3954 (3)	0.0997 (13)
C32	−0.2574 (4)	0.15866 (15)	0.3889 (3)	0.0888 (10)
C33	−0.1443 (3)	0.17070 (14)	0.4394 (3)	0.0852 (10)
C34	0.3442 (3)	0.27371 (13)	0.6501 (3)	0.0785 (10)
C35	0.4648 (4)	0.2782 (2)	0.6978 (5)	0.123 (2)
C36	0.5053 (5)	0.2412 (3)	0.7631 (5)	0.128 (2)
C37	0.4288 (5)	0.2020 (2)	0.7788 (4)	0.1200 (17)
C38	0.3092 (4)	0.20001 (16)	0.7308 (3)	0.0911 (11)
C39	−0.1006 (3)	0.21766 (9)	0.7917 (2)	0.0534 (6)
C40	−0.1830 (3)	0.19691 (10)	0.8596 (2)	0.0586 (6)
C41	−0.2142 (3)	0.14679 (10)	0.8516 (2)	0.0616 (7)
C42	−0.1622 (3)	0.11937 (11)	0.7770 (3)	0.0742 (9)
C43	−0.0790 (3)	0.14253 (9)	0.7131 (2)	0.0625 (7)
H6	0.4962	−0.0082	0.6775	0.096*
H7	0.3188	−0.0342	0.5821	0.083*
H10	0.1169	−0.0456	0.4504	0.085*
H11	−0.0469	−0.0376	0.3317	0.099*
H12	−0.0734	0.0359	0.2438	0.099*
H13	0.0609	0.1054	0.2771	0.084*
H18	0.2631	0.4129	0.6338	0.072*
H19	0.3936	0.4628	0.5347	0.088*
H20	0.3084	0.4992	0.3930	0.088*
H21	0.0945	0.4862	0.3438	0.076*
H24	−0.1595	0.4545	0.3193	0.090*
H25	−0.3680	0.4242	0.3379	0.109*
H26	−0.4240	0.3806	0.4769	0.104*
H27	−0.2673	0.3623	0.5998	0.080*
H29	−0.2230	0.2694	0.5409	0.130*
H30	−0.4164	0.2521	0.4616	0.186*
H31	−0.4356	0.1827	0.3604	0.120*
H32	−0.2632	0.1294	0.3505	0.107*
H33	−0.0741	0.1486	0.4347	0.102*
H34	0.3172	0.2984	0.6047	0.094*
H35	0.5178	0.3060	0.6857	0.147*
H36	0.5859	0.2438	0.7960	0.153*
H37	0.4555	0.1761	0.8217	0.144*
H38	0.2552	0.1725	0.7434	0.109*
H39	−0.0810	0.2520	0.7967	0.064*
H40	−0.2167	0.2167	0.9100	0.070*
H41	−0.2699	0.1317	0.8962	0.074*
H42	−0.1827	0.0852	0.7693	0.089*
H43	−0.0430	0.1232	0.6631	0.075*
H4	0.4811	0.1292	0.5529	0.078*
H5	0.5765	0.0720	0.6638	0.096*
H44	0.309 (4)	0.1641 (6)	0.347 (3)	0.099*
H45	−0.059 (3)	0.3886 (11)	0.727 (2)	0.088*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03786 (10)	0.02935 (10)	0.04856 (11)	0.00045 (5)	0.00703 (7)	0.00007 (5)
O1	0.0690 (11)	0.0355 (8)	0.0748 (12)	0.0057 (8)	0.0110 (9)	0.0034 (8)
O2	0.0576 (9)	0.0462 (9)	0.0611 (10)	0.0067 (7)	0.0227 (8)	−0.0054 (8)
O3	0.0735 (12)	0.0596 (11)	0.0661 (12)	0.0053 (9)	0.0330 (9)	0.0079 (9)
O4	0.0796 (12)	0.0373 (8)	0.0631 (11)	−0.0003 (8)	0.0177 (9)	0.0126 (7)
O5	0.0622 (10)	0.0327 (7)	0.0591 (10)	0.0051 (7)	0.0114 (8)	−0.0009 (7)
O6	0.0865 (13)	0.0426 (9)	0.0472 (9)	−0.0078 (9)	0.0214 (8)	−0.0072 (7)
N1	0.0481 (10)	0.0537 (12)	0.0589 (12)	−0.0012 (9)	−0.0033 (9)	−0.0014 (10)
N2	0.0472 (11)	0.0581 (12)	0.0599 (13)	0.0052 (9)	−0.0023 (9)	−0.0029 (10)
N3	0.0503 (10)	0.0351 (9)	0.0532 (11)	−0.0026 (8)	0.0155 (8)	0.0006 (8)
C1	0.0434 (10)	0.0363 (11)	0.0554 (13)	0.0050 (9)	0.0041 (9)	−0.0040 (9)
C2	0.0519 (12)	0.0401 (11)	0.0481 (12)	0.0068 (9)	0.0160 (9)	−0.0012 (9)
C3	0.0498 (12)	0.0478 (12)	0.0515 (13)	0.0139 (10)	0.0122 (10)	−0.0049 (10)
C4	0.0576 (14)	0.0670 (17)	0.0695 (17)	0.0065 (13)	0.0059 (12)	−0.0104 (14)
C5	0.0722 (18)	0.101 (3)	0.0656 (18)	0.0260 (18)	−0.0081 (15)	−0.0155 (17)
C6	0.099 (2)	0.082 (2)	0.0576 (17)	0.0379 (19)	−0.0006 (16)	−0.0023 (15)
C7	0.095 (2)	0.0514 (14)	0.0620 (17)	0.0214 (15)	0.0129 (15)	0.0015 (12)
C8	0.0645 (14)	0.0440 (12)	0.0522 (13)	0.0138 (11)	0.0128 (11)	−0.0011 (10)
C9	0.0667 (15)	0.0409 (12)	0.0562 (14)	0.0073 (11)	0.0119 (11)	−0.0072 (10)
C10	0.092 (2)	0.0417 (13)	0.081 (2)	−0.0001 (14)	0.0104 (17)	−0.0120 (13)
C11	0.087 (2)	0.0653 (19)	0.095 (2)	−0.0029 (17)	−0.0011 (19)	−0.0322 (18)
C12	0.084 (2)	0.080 (2)	0.082 (2)	0.0117 (17)	−0.0197 (17)	−0.0311 (18)
C13	0.0812 (19)	0.0623 (17)	0.0655 (17)	0.0161 (15)	−0.0066 (14)	−0.0093 (14)
C14	0.0585 (13)	0.0419 (11)	0.0501 (13)	0.0069 (10)	0.0096 (10)	−0.0081 (10)
C15	0.0421 (10)	0.0320 (10)	0.0465 (11)	−0.0023 (8)	−0.0012 (8)	0.0037 (8)
C16	0.0544 (12)	0.0300 (9)	0.0430 (11)	0.0003 (8)	0.0106 (9)	−0.0008 (8)
C17	0.0580 (12)	0.0292 (9)	0.0500 (12)	−0.0013 (9)	0.0144 (10)	−0.0036 (8)
C18	0.0655 (15)	0.0480 (13)	0.0660 (16)	−0.0117 (12)	0.0070 (12)	−0.0050 (12)
C19	0.0717 (18)	0.0550 (16)	0.094 (2)	−0.0186 (14)	0.0227 (16)	−0.0108 (16)
C20	0.095 (2)	0.0421 (13)	0.086 (2)	−0.0142 (14)	0.0439 (18)	−0.0076 (14)
C21	0.102 (2)	0.0336 (11)	0.0570 (15)	0.0087 (13)	0.0300 (14)	0.0037 (10)
C22	0.0704 (15)	0.0301 (10)	0.0494 (12)	0.0093 (10)	0.0172 (11)	−0.0005 (9)
C23	0.0692 (15)	0.0370 (11)	0.0513 (13)	0.0166 (10)	0.0065 (11)	0.0000 (10)
C24	0.093 (2)	0.0667 (18)	0.0647 (18)	0.0254 (17)	−0.0046 (16)	0.0050 (14)
C25	0.084 (2)	0.081 (2)	0.105 (3)	0.0252 (19)	−0.029 (2)	−0.005 (2)
C26	0.0607 (17)	0.0664 (19)	0.133 (3)	0.0107 (15)	−0.0103 (19)	−0.003 (2)
C27	0.0544 (14)	0.0494 (14)	0.098 (2)	0.0073 (12)	0.0070 (14)	0.0044 (14)
C28	0.0542 (12)	0.0312 (10)	0.0618 (14)	0.0093 (9)	0.0070 (10)	0.0001 (9)
C29	0.076 (2)	0.104 (3)	0.142 (4)	0.033 (2)	−0.044 (2)	−0.053 (3)
C30	0.079 (3)	0.180 (6)	0.202 (7)	0.055 (3)	−0.061 (4)	−0.096 (5)
C31	0.065 (2)	0.120 (3)	0.112 (3)	−0.009 (2)	−0.030 (2)	−0.013 (3)
C32	0.086 (2)	0.079 (2)	0.100 (3)	−0.0181 (19)	−0.0199 (19)	−0.017 (2)
C33	0.0644 (17)	0.077 (2)	0.114 (3)	0.0021 (16)	−0.0157 (17)	−0.032 (2)
C34	0.0612 (17)	0.074 (2)	0.100 (3)	−0.0110 (14)	−0.0090 (17)	−0.0097 (17)
C35	0.070 (2)	0.114 (4)	0.183 (6)	−0.015 (2)	−0.026 (3)	−0.041 (4)
C36	0.079 (3)	0.155 (5)	0.146 (5)	0.031 (3)	−0.055 (3)	−0.056 (4)
C37	0.110 (3)	0.131 (4)	0.116 (4)	0.040 (3)	−0.048 (3)	0.002 (3)
C38	0.080 (2)	0.089 (2)	0.103 (3)	0.0158 (19)	−0.0179 (19)	0.021 (2)
C39	0.0675 (15)	0.0357 (10)	0.0580 (15)	−0.0021 (10)	0.0173 (12)	−0.0018 (10)
C40	0.0710 (16)	0.0486 (13)	0.0575 (15)	0.0103 (12)	0.0256 (12)	0.0029 (11)
C41	0.0646 (15)	0.0523 (14)	0.0693 (17)	−0.0025 (12)	0.0280 (13)	0.0126 (12)
C42	0.095 (2)	0.0444 (14)	0.086 (2)	−0.0207 (14)	0.0388 (17)	−0.0017 (13)
C43	0.0827 (18)	0.0382 (12)	0.0682 (16)	−0.0075 (12)	0.0325 (14)	−0.0049 (11)

Geometric parameters (Å, º)

Cd1—O1	2.554 (2)	C17—C18	1.370 (4)
Cd1—O2	2.394 (2)	C17—C22	1.394 (3)
Cd1—O4	2.525 (2)	C18—C19	1.388 (4)
Cd1—O5	2.331 (2)	C18—H18	0.9300
Cd1—N1	2.344 (2)	C19—C20	1.370 (5)
Cd1—N2	2.333 (2)	C19—H19	0.9300
Cd1—N3	2.351 (2)	C20—C21	1.374 (5)
C1—O1	1.237 (3)	C20—H20	0.9300
C1—O2	1.237 (3)	C21—C22	1.392 (4)
O3—C2	1.416 (3)	C21—H21	0.9300
C15—O4	1.239 (3)	C22—C23	1.460 (4)
C15—O5	1.238 (3)	C23—C24	1.380 (4)
O6—C16	1.408 (3)	C23—C28	1.393 (3)
O3—H44	0.85 (3)	C24—C25	1.377 (5)
O6—H45	0.84 (3)	C24—H24	0.9300
N1—C29	1.296 (4)	C25—C26	1.367 (6)
N1—C33	1.314 (4)	C25—H25	0.9300
N2—C38	1.318 (4)	C26—C27	1.386 (5)
N2—C34	1.319 (4)	C26—H26	0.9300
N3—C43	1.322 (3)	C27—C28	1.377 (4)
N3—C39	1.326 (3)	C27—H27	0.9300
C1—C2	1.544 (3)	C29—C30	1.363 (5)
C2—C3	1.517 (3)	C29—H29	0.9300
C2—C14	1.524 (3)	C30—C31	1.344 (6)
C3—C4	1.368 (4)	C30—H30	0.9300
C3—C8	1.387 (4)	C31—C32	1.317 (6)
C4—C5	1.388 (4)	C31—H31	0.9300
C4—H4	0.9300	C32—C33	1.367 (4)
C5—C6	1.362 (5)	C32—H32	0.9300
C5—H5	0.9300	C33—H33	0.9300
C6—C7	1.371 (5)	C34—C35	1.384 (5)
C6—H6	0.9300	C34—H34	0.9300
C7—C8	1.392 (4)	C35—C36	1.369 (8)
C7—H7	0.9300	C35—H35	0.9300
C8—C9	1.463 (4)	C36—C37	1.321 (8)
C9—C14	1.387 (3)	C36—H36	0.9300
C9—C10	1.392 (4)	C37—C38	1.372 (5)
C10—C11	1.367 (5)	C37—H37	0.9300
C10—H10	0.9300	C38—H38	0.9300
C11—C12	1.365 (5)	C39—C40	1.376 (3)
C11—H11	0.9300	C39—H39	0.9300
C12—C13	1.392 (5)	C40—C41	1.363 (4)
C12—H12	0.9300	C40—H40	0.9300
C13—C14	1.369 (4)	C41—C42	1.359 (4)
C13—H13	0.9300	C41—H41	0.9300
C15—C16	1.549 (3)	C42—C43	1.372 (4)
C16—C17	1.513 (3)	C42—H42	0.9300
C16—C28	1.520 (3)	C43—H43	0.9300
O2—Cd1—O4	163.86 (6)	C14—C9—C8	108.8 (2)
O5—Cd1—O1	90.24 (6)	C15—O4—Cd1	87.00 (14)
O2—Cd1—O1	52.39 (5)	C15—O5—Cd1	96.18 (13)
O4—Cd1—O1	143.29 (5)	C16—O6—H45	106 (3)
O5—Cd1—N2	90.63 (7)	C16—C15—Cd1	175.78 (15)
O5—Cd1—N1	93.80 (7)	C17—C16—C28	101.64 (18)
O5—Cd1—N3	133.21 (6)	C17—C16—C15	112.92 (18)
O5—Cd1—O4	53.24 (6)	C17—C18—C19	118.9 (3)
O5—Cd1—O2	142.62 (6)	C17—C18—H18	120.6
N1—Cd1—N3	84.78 (8)	C17—C22—C23	108.7 (2)
N1—Cd1—O2	86.69 (7)	C18—C17—C22	121.2 (2)
N1—Cd1—O4	96.09 (7)	C18—C17—C16	128.3 (2)
N1—Cd1—O1	89.17 (7)	C18—C19—H19	119.9
N2—Cd1—O1	83.66 (8)	C19—C20—C21	121.4 (3)
N2—Cd1—O4	92.29 (7)	C19—C20—H20	119.3
N2—Cd1—N1	171.59 (7)	C19—C18—H18	120.6
N2—Cd1—N3	97.37 (8)	C20—C19—C18	120.2 (3)
N2—Cd1—O2	85.45 (7)	C20—C21—C22	119.0 (3)
N3—Cd1—O2	84.10 (6)	C20—C21—H21	120.5
N3—Cd1—O4	80.34 (6)	C20—C19—H19	119.9
N3—Cd1—O1	136.37 (6)	C21—C20—H20	119.3
O1—C1—O2	124.3 (2)	C21—C22—C17	119.3 (3)
O1—C1—C2	116.9 (2)	C21—C22—C23	131.9 (3)
O2—C1—C2	118.8 (2)	C22—C17—C16	110.5 (2)
O3—C2—C3	113.8 (2)	C22—C21—H21	120.5
O3—C2—C14	112.9 (2)	C23—C24—H24	120.7
O3—C2—C1	108.19 (19)	C23—C28—C16	110.5 (2)
O4—C15—C16	116.5 (2)	C24—C23—C28	119.8 (3)
O4—C15—Cd1	66.30 (12)	C24—C23—C22	131.7 (3)
O5—C15—O4	123.6 (2)	C24—C25—H25	119.1
O5—C15—C16	119.79 (19)	C25—C26—C27	120.2 (3)
O5—C15—Cd1	57.29 (11)	C25—C26—H26	119.9
O6—C16—C17	108.78 (18)	C25—C24—C23	118.6 (3)
O6—C16—C28	115.18 (19)	C25—C24—H24	120.7
O6—C16—C15	111.60 (18)	C26—C25—C24	121.8 (3)
N1—C29—C30	123.0 (4)	C26—C25—H25	119.1
N1—C29—H29	118.5	C26—C27—H27	120.7
N1—C33—C32	124.1 (3)	C27—C28—C23	121.1 (3)
N1—C33—H33	117.9	C27—C28—C16	128.4 (2)
N2—C34—C35	121.2 (4)	C27—C26—H26	119.9
N2—C34—H34	119.4	C28—C23—C22	108.5 (2)
N2—C38—C37	123.5 (4)	C28—C16—C15	106.40 (17)
N2—C38—H38	118.3	C28—C27—C26	118.5 (3)
N3—C39—C40	123.3 (2)	C28—C27—H27	120.7
N3—C39—H39	118.4	C29—N1—C33	115.9 (3)
N3—C43—C42	123.0 (2)	C29—N1—Cd1	120.9 (2)
N3—C43—H43	118.5	C29—C30—H30	120.1
C2—O3—H44	104 (3)	C30—C29—H29	118.5
C3—C2—C1	109.82 (19)	C30—C31—H31	120.8
C3—C2—C14	101.96 (19)	C31—C32—C33	118.8 (4)
C3—C4—C5	119.1 (3)	C31—C32—H32	120.6
C3—C8—C7	120.2 (3)	C31—C30—C29	119.8 (4)
C3—C8—C9	109.1 (2)	C31—C30—H30	120.1
C3—C4—H4	120.5	C32—C31—C30	118.3 (3)
C4—C3—C8	120.3 (3)	C32—C33—H33	117.9
C4—C3—C2	129.6 (2)	C32—C31—H31	120.8
C4—C5—H5	119.7	C33—C32—H32	120.6
C5—C6—C7	121.2 (3)	C33—N1—Cd1	123.0 (2)
C5—C6—H6	119.4	C34—N2—Cd1	120.7 (2)
C5—C4—H4	120.5	C34—C35—H35	120.4
C6—C5—C4	120.6 (3)	C35—C34—H34	119.4
C6—C5—H5	119.7	C35—C36—H36	120.3
C6—C7—C8	118.6 (3)	C36—C37—C38	118.8 (5)
C6—C7—H7	120.7	C36—C37—H37	120.6
C7—C6—H6	119.4	C36—C35—C34	119.2 (5)
C7—C8—C9	130.7 (3)	C36—C35—H35	120.4
C8—C7—H7	120.7	C37—C36—C35	119.4 (4)
C8—C3—C2	110.0 (2)	C37—C38—H38	118.3
C9—C10—H10	120.5	C37—C36—H36	120.3
C9—C14—C2	110.0 (2)	C38—C37—H37	120.6
C10—C9—C8	131.4 (3)	C38—N2—C34	117.9 (3)
C11—C10—C9	118.9 (3)	C38—N2—Cd1	121.4 (2)
C11—C10—H10	120.5	C39—N3—Cd1	123.37 (15)
C10—C11—H11	119.4	C39—C40—H40	120.7
C11—C12—C13	120.6 (3)	C40—C39—H39	118.4
C11—C12—H12	119.7	C40—C41—H41	120.7
C12—C11—C10	121.2 (3)	C41—C42—C43	119.4 (2)
C12—C11—H11	119.4	C41—C42—H42	120.3
C12—C13—H13	120.7	C41—C40—C39	118.7 (2)
C13—C14—C9	120.8 (3)	C41—C40—H40	120.7
C13—C14—C2	129.2 (2)	C42—C41—C40	118.6 (2)
C13—C12—H12	119.7	C42—C41—H41	120.7
C14—C13—C12	118.7 (3)	C42—C43—H43	118.5
C14—C13—H13	120.7	C43—C42—H42	120.3
C14—C2—C1	110.04 (18)	C43—N3—C39	117.1 (2)
C14—C9—C10	119.8 (3)	C43—N3—Cd1	118.45 (16)
Cd1—N1—C29—C30	−175.7 (5)	N3—Cd1—O1—C1	−7.02 (18)
Cd1—N1—C33—C32	176.2 (3)	N3—Cd1—O4—C15	−174.20 (15)
Cd1—N2—C38—C37	179.2 (4)	N3—Cd1—O2—C1	178.72 (15)
Cd1—N2—C34—C35	179.6 (3)	N3—Cd1—N1—C29	78.5 (4)
Cd1—N3—C39—C40	169.1 (2)	N3—Cd1—N1—C33	−95.4 (3)
Cd1—N3—C43—C42	−168.6 (3)	N3—Cd1—N2—C38	35.9 (3)
Cd1—O5—C15—O4	−0.7 (2)	N3—Cd1—N2—C34	−145.3 (3)
Cd1—O5—C15—C16	−176.44 (16)	C1—C2—C14—C13	66.1 (3)
Cd1—O4—C15—O5	0.7 (2)	C1—C2—C3—C8	112.4 (2)
Cd1—O4—C15—C16	176.51 (17)	C1—C2—C3—C4	−65.1 (3)
Cd1—O1—C1—O2	3.9 (2)	C1—C2—C14—C9	−112.6 (2)
Cd1—O1—C1—C2	−176.29 (19)	C2—C3—C4—C5	177.8 (2)
Cd1—O2—C1—O1	−4.2 (3)	C2—C3—C8—C7	−177.6 (2)
Cd1—O2—C1—C2	176.01 (18)	C2—C3—C8—C9	3.3 (3)
O1—Cd1—O2—C1	2.12 (13)	C3—C2—C14—C13	−177.4 (3)
O1—Cd1—O4—C15	6.3 (2)	C3—C2—C14—C9	3.9 (2)
O1—Cd1—O5—C15	−175.67 (14)	C3—C8—C9—C14	−0.7 (3)
O1—Cd1—N1—C29	−144.7 (4)	C3—C4—C5—C6	−0.6 (5)
O1—Cd1—N1—C33	41.4 (3)	C3—C8—C9—C10	−179.6 (3)
O1—Cd1—N2—C38	−100.2 (3)	C4—C5—C6—C7	0.0 (5)
O1—Cd1—N2—C34	78.6 (3)	C4—C3—C8—C9	−179.0 (2)
O1—Cd1—N3—C43	−18.5 (2)	C4—C3—C8—C7	0.2 (4)
O1—Cd1—N3—C39	173.72 (19)	C5—C6—C7—C8	0.7 (5)
O1—C1—C2—O3	5.8 (3)	C6—C7—C8—C3	−0.8 (4)
O1—C1—C2—C3	130.6 (2)	C6—C7—C8—C9	178.2 (3)
O1—C1—C2—C14	−117.9 (2)	C7—C8—C9—C14	−179.7 (3)
O1—Cd1—C15—O5	4.85 (16)	C7—C8—C9—C10	1.3 (5)
O1—Cd1—C15—O4	−175.82 (13)	C8—C3—C4—C5	0.5 (4)
O2—Cd1—C15—O4	−165.8 (3)	C8—C9—C10—C11	179.3 (3)
O2—Cd1—C15—O5	14.8 (4)	C8—C9—C14—C13	179.0 (2)
O2—C1—C2—C14	61.9 (3)	C8—C9—C14—C2	−2.2 (3)
O2—C1—C2—C3	−49.6 (3)	C9—C10—C11—C12	1.1 (5)
O2—C1—C2—O3	−174.4 (2)	C10—C11—C12—C13	−1.3 (6)
O2—Cd1—N3—C43	−22.4 (2)	C10—C9—C14—C13	−1.9 (4)
O2—Cd1—N3—C39	169.8 (2)	C10—C9—C14—C2	176.9 (2)
O2—Cd1—N2—C34	131.2 (3)	C11—C12—C13—C14	−0.1 (5)
O2—Cd1—N2—C38	−47.6 (3)	C12—C13—C14—C9	1.7 (4)
O2—Cd1—N1—C29	162.9 (4)	C12—C13—C14—C2	−176.8 (3)
O2—Cd1—N1—C33	−11.0 (3)	C14—C9—C10—C11	0.4 (4)
O2—Cd1—O5—C15	−175.33 (12)	C14—C2—C3—C4	178.2 (2)
O2—Cd1—O4—C15	170.22 (19)	C14—C2—C3—C8	−4.3 (2)
O2—Cd1—O1—C1	−2.11 (13)	C15—Cd1—O1—C1	175.47 (13)
O3—C2—C3—C4	56.3 (3)	C15—Cd1—O2—C1	−9.2 (4)
O3—C2—C3—C8	−126.2 (2)	C15—Cd1—N1—C29	−28.0 (4)
O3—C2—C14—C9	126.4 (2)	C15—Cd1—N1—C33	158.1 (3)
O3—C2—C14—C13	−54.9 (3)	C15—Cd1—N2—C38	143.1 (3)
O4—Cd1—O1—C1	172.33 (13)	C15—Cd1—N2—C34	−38.1 (3)
O4—Cd1—O2—C1	−165.9 (2)	C15—Cd1—N3—C43	159.2 (2)
O4—Cd1—N1—C29	−1.1 (4)	C15—Cd1—N3—C39	−8.6 (2)
O4—Cd1—O5—C15	0.38 (13)	C15—C16—C17—C18	−70.2 (3)
O4—Cd1—N1—C33	−175.1 (3)	C15—C16—C17—C22	112.3 (2)
O4—Cd1—N2—C38	116.4 (3)	C15—C16—C28—C27	62.9 (3)
O4—Cd1—N2—C34	−64.8 (3)	C15—C16—C28—C23	−115.4 (2)
O4—Cd1—N3—C43	161.9 (2)	C16—C17—C18—C19	−177.5 (2)
O4—Cd1—N3—C39	−5.9 (2)	C16—C17—C22—C23	−0.7 (2)
O4—Cd1—C15—O5	−179.3 (2)	C16—C17—C22—C21	176.71 (19)
O4—C15—C16—O6	29.4 (3)	C17—C18—C19—C20	1.1 (4)
O4—C15—C16—C17	152.3 (2)	C17—C22—C23—C24	−178.2 (3)
O4—C15—C16—C28	−97.0 (2)	C17—C22—C23—C28	2.7 (3)
O5—C15—C16—C28	79.0 (2)	C17—C16—C28—C27	−178.7 (2)
O5—C15—C16—C17	−31.7 (3)	C17—C16—C28—C23	3.0 (2)
O5—Cd1—C15—O4	179.3 (2)	C18—C19—C20—C21	−0.8 (5)
O5—C15—C16—O6	−154.6 (2)	C18—C17—C22—C21	−1.0 (3)
O5—Cd1—N3—C43	155.12 (19)	C18—C17—C22—C23	−178.5 (2)
O5—Cd1—N3—C39	−12.7 (2)	C19—C20—C21—C22	−0.5 (4)
O5—Cd1—N2—C38	169.6 (3)	C20—C21—C22—C17	1.4 (3)
O5—Cd1—N2—C34	−11.5 (3)	C20—C21—C22—C23	178.1 (2)
O5—Cd1—N1—C29	−54.5 (4)	C21—C22—C23—C24	4.8 (5)
O5—Cd1—N1—C33	131.5 (3)	C22—C17—C18—C19	−0.2 (4)
O5—Cd1—O1—C1	177.63 (15)	C22—C23—C28—C27	178.0 (2)
O5—Cd1—O2—C1	1.7 (2)	C22—C23—C28—C16	−3.6 (3)
O5—Cd1—O4—C15	−0.37 (13)	C21—C22—C23—C28	−174.3 (2)
O6—C16—C17—C18	54.3 (3)	C22—C23—C24—C25	−178.6 (3)
O6—C16—C17—C22	−123.3 (2)	C23—C24—C25—C26	1.0 (5)
O6—C16—C28—C27	−61.3 (3)	C24—C25—C26—C27	−1.7 (6)
O6—C16—C28—C23	120.4 (2)	C24—C23—C28—C27	−1.2 (4)
N1—Cd1—O1—C1	−88.57 (15)	C24—C23—C28—C16	177.2 (2)
N1—Cd1—O2—C1	93.63 (15)	C25—C26—C27—C28	0.8 (5)
N1—Cd1—O4—C15	−90.57 (15)	C26—C27—C28—C23	0.6 (4)
N1—Cd1—O5—C15	95.15 (14)	C26—C27—C28—C16	−177.5 (3)
N1—Cd1—N3—C43	64.8 (2)	C28—C16—C17—C18	176.2 (2)
N1—Cd1—N3—C39	−103.0 (2)	C28—C16—C17—C22	−1.3 (2)
N1—Cd1—C15—O5	−87.09 (15)	C28—C23—C24—C25	0.4 (4)
N1—Cd1—C15—O4	92.24 (15)	C29—C30—C31—C32	2.4 (10)
N1—C29—C30—C31	−0.8 (11)	C29—N1—C33—C32	2.0 (6)
N2—C34—C35—C36	1.3 (7)	C30—C31—C32—C33	−1.7 (8)
N2—Cd1—C15—O5	88.49 (15)	C31—C32—C33—N1	−0.5 (7)
N2—Cd1—C15—O4	−92.18 (15)	C33—N1—C29—C30	−1.4 (8)
N2—Cd1—N3—C39	85.2 (2)	C34—C35—C36—C37	0.3 (9)
N2—Cd1—N3—C43	−107.0 (2)	C34—N2—C38—C37	0.3 (6)
N2—Cd1—O4—C15	88.70 (15)	C35—C36—C37—C38	−1.5 (9)
N2—Cd1—O2—C1	−83.37 (16)	C36—C37—C38—N2	1.3 (8)
N2—Cd1—O1—C1	87.03 (15)	C38—N2—C34—C35	−1.6 (6)
N2—Cd1—O5—C15	−92.01 (15)	C39—C40—C41—C42	0.2 (5)
N3—C39—C40—C41	−1.3 (5)	C39—N3—C43—C42	0.0 (5)
N3—Cd1—C15—O4	5.97 (15)	C40—C41—C42—C43	0.8 (5)
N3—Cd1—C15—O5	−173.36 (13)	C41—C42—C43—N3	−1.0 (5)
N3—Cd1—O5—C15	8.73 (18)	C43—N3—C39—C40	1.2 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H44···O1	0.85 (3)	1.96 (3)	2.559 (3)	126 (3)
O6—H45···O3^i	0.84 (3)	2.07 (3)	2.847 (3)	153 (3)

Symmetry code: (i) x−1/2, −y+1/2, z+1/2.