Synthesis, crystal structure and Hirshfeld surface analysis of the tetra­kis complex NaNdPyr₄(i-PrOH)₂·i-PrOH with a carbacyl­amido­phosphate of the amide type

The crystal structure of neodymium tetra­kis complex based on bis(N,N-tetra­methylene)(tri­chloro­acetyl)phos­phoric acid tri­amide is reported and discussed.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 103 K
• Mean [sigma](C-C) = 0.008 Å
• Disorder in main residue
• R factor = 0.047
• wR factor = 0.110
• Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT213_ALERT_2_B Atom Cl4A            has ADP max/min Ratio .....        4.6 prolat
PLAT242_ALERT_2_B Low    'MainMol' Ueq as Compared to Neighbors of        C20 Check
PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min).         24 Note

Alert level C
PLAT213_ALERT_2_C Atom Cl5A            has ADP max/min Ratio .....        3.2 prolat
PLAT213_ALERT_2_C Atom Cl5B            has ADP max/min Ratio .....        3.3 prolat
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.1 Ratio
PLAT220_ALERT_2_C NonSolvent   Resd 1 Cl   Ueq(max)/Ueq(min) Range        3.9 Ratio
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        Cl9 Check
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C16 Check
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C23 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C40 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.483 Check
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.98Ang From Cl4B            1.79 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.72Ang From Cl6B            1.56 eA-3
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Nd1       1.34 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         14 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         12 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          4 Report
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.003 Degree
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          2 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          3 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0050 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
PLAT230_ALERT_2_G Hirshfeld Test Diff for    Cl5B     --C20      .       11.4 s.u.
PLAT230_ALERT_2_G Hirshfeld Test Diff for    Cl6B     --C20      .        6.2 s.u.
PLAT300_ALERT_4_G Atom Site Occupancy of H10        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H10A       Constrained at        0.5 Check
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )         7% Note
PLAT434_ALERT_2_G Short Inter HL..HL Contact Cl8      ..Cl6B     .       3.04 Ang.
                                                    1+x,y,z  =      1_655 Check
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      41.09 Deg.
              O7   -P4   -NA1     1_555   1_555   1_555 ......     #   56 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Nd1       (II)      .       2.12 Info
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          2 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         87 Note
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        2.0 Low
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check
PLAT967_ALERT_5_G Note: Two-Theta Cutoff Value in Embedded .res ..       52.0 Degree
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info

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

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

---

Computing details

Tetrakis{N-[bis(pyrrolidin-1-yl)phosphoryl]acetamidato}bis(propan-2-ol)neodymiumsodium propan-2-ol monosolvate

Crystal data

[NaNd(C10H16Cl3N3O2)4(C3H8O)2]·C3H8O	Z = 2
Mr = 1737.82	F(000) = 1778
Triclinic, P1	Dx = 1.565 Mg m^−3
a = 12.7712 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.6102 (4) Å	Cell parameters from 6677 reflections
c = 24.7288 (8) Å	θ = 3.3–30.1°
α = 98.301 (3)°	µ = 1.29 mm^−1
β = 97.814 (3)°	T = 103 K
γ = 117.051 (3)°	Block, colourless
V = 3687.5 (2) Å^3	0.5 × 0.3 × 0.2 mm

Data collection

Xcalibur, Sapphire3 diffractometer	12181 reflections with I > 2σ(I)
Detector resolution: 16.1827 pixels mm^-1	Rint = 0.047
ω scans	θmax = 26.0°, θmin = 3.1°
Absorption correction: multi-scan (CrysAlisPro, Agilent, 2014)	h = −15→15
Tmin = 0.711, Tmax = 1.000	k = −16→16
29184 measured reflections	l = −29→30
14464 independent reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.047	H-atom parameters constrained
wR(F^2) = 0.110	w = 1/[σ^2(Fo^2) + (0.0411P)^2 + 3.2978P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.002
14464 reflections	Δρmax = 1.76 e Å^−3
877 parameters	Δρmin = −1.34 e Å^−3
87 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Nd1	0.49634 (2)	0.27520 (2)	0.27799 (2)	0.01594 (7)
Cl1	1.03087 (10)	0.48921 (11)	0.38922 (5)	0.0403 (3)
Cl2	0.90782 (10)	0.32199 (10)	0.28514 (5)	0.0360 (3)
Cl3	0.98196 (10)	0.55767 (10)	0.28839 (6)	0.0421 (3)
Cl4A	0.0187 (3)	−0.00580 (19)	0.34464 (11)	0.1293 (17)	0.757 (3)
Cl4B	0.1629 (9)	0.0463 (9)	0.3960 (4)	0.094 (2)	0.243 (3)
Cl5A	0.23064 (17)	0.1698 (3)	0.42076 (7)	0.0729 (8)	0.757 (3)
Cl5B	0.1912 (9)	0.2662 (4)	0.3961 (4)	0.103 (3)	0.243 (3)
Cl6A	0.0784 (3)	0.2221 (3)	0.35197 (12)	0.0916 (10)	0.757 (3)
Cl6B	−0.0108 (3)	0.0943 (7)	0.3317 (2)	0.0723 (19)	0.243 (3)
Cl7	0.51289 (10)	−0.14415 (8)	0.19092 (5)	0.0329 (3)
Cl8	0.76740 (10)	0.01020 (9)	0.23771 (6)	0.0391 (3)
Cl9	0.64096 (13)	0.04819 (10)	0.14551 (6)	0.0455 (3)
Cl10	0.47945 (12)	0.26494 (11)	−0.04654 (5)	0.0404 (3)
Cl11	0.34069 (13)	0.36827 (11)	−0.01198 (5)	0.0450 (3)
Cl12	0.24487 (13)	0.12831 (11)	−0.02834 (6)	0.0577 (4)
P1	0.68858 (9)	0.50325 (8)	0.39560 (5)	0.0199 (2)
P2	0.19201 (9)	0.06061 (8)	0.20288 (4)	0.0197 (2)
P3	0.57031 (10)	0.09822 (9)	0.35435 (5)	0.0237 (2)
P4	0.56916 (9)	0.39976 (8)	0.15111 (4)	0.0170 (2)
Na1	0.45014 (14)	0.12135 (12)	0.14265 (7)	0.0228 (3)
O1	0.5723 (2)	0.4383 (2)	0.35177 (11)	0.0190 (6)
O2	0.7142 (2)	0.3698 (2)	0.29281 (12)	0.0237 (6)
O3	0.3248 (2)	0.1274 (2)	0.20604 (11)	0.0197 (6)
O4	0.3203 (2)	0.2102 (2)	0.32181 (12)	0.0249 (6)
O5	0.5434 (3)	0.1933 (2)	0.34924 (12)	0.0266 (7)
O6	0.5470 (2)	0.1249 (2)	0.23225 (12)	0.0223 (6)
O7	0.5357 (2)	0.3189 (2)	0.18929 (11)	0.0179 (6)
O8	0.4573 (3)	0.1925 (2)	0.06370 (12)	0.0275 (7)
O9	0.3904 (3)	0.3862 (2)	0.25091 (13)	0.0268 (7)
H9	0.397249	0.410390	0.221507	0.040*
O10	0.2997 (3)	−0.0579 (2)	0.10109 (14)	0.0401 (8)
H10	0.250000	−0.099104	0.118919	0.060*	0.5
H10A	0.236290	−0.071254	0.113299	0.060*	0.5
N1	0.8054 (3)	0.4951 (3)	0.38100 (16)	0.0246 (8)
N2	0.6586 (3)	0.4606 (3)	0.45281 (15)	0.0292 (8)
N3	0.7394 (3)	0.6402 (3)	0.41128 (16)	0.0284 (8)
N4	0.1428 (3)	0.0721 (3)	0.25932 (15)	0.0252 (8)
N5	0.1126 (3)	0.0863 (3)	0.15567 (15)	0.0238 (7)
N6	0.1567 (3)	−0.0758 (2)	0.18312 (15)	0.0230 (7)
N7	0.6067 (3)	0.0480 (3)	0.30070 (16)	0.0267 (8)
N8	0.4565 (3)	−0.0133 (3)	0.36409 (16)	0.0310 (9)
N9	0.6800 (3)	0.1423 (3)	0.41036 (16)	0.0279 (8)
N10	0.4694 (3)	0.3681 (3)	0.09354 (14)	0.0189 (7)
N11	0.6959 (3)	0.4136 (3)	0.13640 (15)	0.0226 (7)
N12	0.5901 (3)	0.5236 (2)	0.18370 (14)	0.0190 (7)
C1	0.5453 (4)	0.3650 (3)	0.45645 (19)	0.0286 (10)
H1A	0.512718	0.302348	0.422533	0.034*
H1B	0.483826	0.388929	0.461063	0.034*
C2	0.5812 (5)	0.3299 (4)	0.5076 (2)	0.0422 (13)
H2A	0.617529	0.280652	0.498780	0.051*
H2B	0.511369	0.289857	0.524035	0.051*
C3	0.6742 (5)	0.4442 (5)	0.5467 (2)	0.0559 (16)
H3A	0.725477	0.434554	0.576997	0.067*
H3B	0.634606	0.484722	0.563610	0.067*
C4	0.7488 (5)	0.5077 (5)	0.5065 (2)	0.0456 (13)
H4A	0.781452	0.590683	0.518867	0.055*
H4B	0.816280	0.491529	0.503744	0.055*
C5	0.6656 (4)	0.6852 (4)	0.4342 (2)	0.0374 (11)
H5A	0.661599	0.675783	0.472949	0.045*
H5B	0.582588	0.647205	0.410483	0.045*
C6	0.7320 (6)	0.8091 (4)	0.4332 (2)	0.0538 (16)
H6A	0.721021	0.856429	0.463878	0.065*
H6B	0.703812	0.821662	0.396837	0.065*
C7	0.8625 (6)	0.8352 (4)	0.4415 (3)	0.0573 (17)
H7A	0.898353	0.845605	0.481406	0.069*
H7B	0.911594	0.904113	0.428638	0.069*
C8	0.8532 (4)	0.7300 (3)	0.4052 (2)	0.0375 (12)
H8A	0.850356	0.735427	0.365542	0.045*
H8B	0.921708	0.717755	0.419088	0.045*
C9	0.7993 (4)	0.4347 (3)	0.33380 (18)	0.0219 (9)
C10	0.9243 (4)	0.4482 (3)	0.32560 (19)	0.0267 (9)
C11	0.1571 (4)	0.1238 (4)	0.1063 (2)	0.0342 (11)
H11A	0.174705	0.068258	0.084552	0.041*
H11B	0.230991	0.198797	0.117616	0.041*
C12	0.0523 (4)	0.1304 (4)	0.0724 (2)	0.0374 (11)
H12A	0.081805	0.190661	0.051388	0.045*
H12B	−0.004482	0.057109	0.045631	0.045*
C13	−0.0074 (4)	0.1582 (4)	0.1168 (2)	0.0390 (11)
H13A	−0.092127	0.136553	0.100241	0.047*
H13B	0.036992	0.240215	0.135058	0.047*
C14	−0.0013 (4)	0.0879 (4)	0.1583 (2)	0.0342 (11)
H14A	0.001232	0.124039	0.196516	0.041*
H14B	−0.071186	0.010324	0.146772	0.041*
C15	0.0259 (4)	−0.1618 (3)	0.1704 (2)	0.0305 (10)
H15A	−0.012015	−0.178076	0.130164	0.037*
H15B	−0.018091	−0.135545	0.193409	0.037*
C16	0.0271 (5)	−0.2651 (4)	0.1854 (3)	0.0634 (19)
H16A	−0.047638	−0.311826	0.197247	0.076*
H16B	0.033250	−0.312115	0.152776	0.076*
C17	0.1322 (5)	−0.2225 (4)	0.2313 (3)	0.0565 (16)
H17A	0.163012	−0.277416	0.231042	0.068*
H17B	0.111258	−0.209751	0.267814	0.068*
C18	0.2263 (4)	−0.1118 (4)	0.2221 (2)	0.0310 (10)
H18A	0.268215	−0.054103	0.258040	0.037*
H18B	0.286902	−0.122901	0.204910	0.037*
C19	0.2099 (4)	0.1389 (3)	0.30703 (17)	0.0199 (8)
C20	0.1410 (2)	0.13080 (17)	0.35323 (11)	0.0283 (9)
C21	0.4217 (4)	−0.1327 (4)	0.3399 (2)	0.0388 (12)
H21A	0.493079	−0.144510	0.344113	0.047*
H21B	0.381118	−0.155830	0.299668	0.047*
C22	0.3356 (6)	−0.1982 (5)	0.3742 (3)	0.0652 (19)
H22A	0.266356	−0.268326	0.349690	0.078*
H22B	0.377445	−0.219144	0.403320	0.078*
C23	0.2946 (7)	−0.1226 (5)	0.4000 (3)	0.082 (3)
H23A	0.271867	−0.141178	0.435386	0.099*
H23B	0.223668	−0.129639	0.374291	0.099*
C24	0.4008 (5)	−0.0032 (5)	0.4115 (3)	0.0528 (15)
H24A	0.373329	0.053993	0.410848	0.063*
H24B	0.456984	0.016448	0.447939	0.063*
C25	0.7147 (5)	0.0603 (4)	0.4286 (2)	0.0406 (12)
H25A	0.707111	0.004495	0.395730	0.049*
H25B	0.662880	0.019150	0.452838	0.049*
C26	0.8459 (5)	0.1314 (4)	0.4611 (2)	0.0433 (13)
H26A	0.858573	0.108214	0.496550	0.052*
H26B	0.901013	0.123467	0.438473	0.052*
C27	0.8672 (4)	0.2525 (4)	0.4730 (2)	0.0403 (12)
H27A	0.953310	0.307546	0.476898	0.048*
H27B	0.842143	0.270416	0.507652	0.048*
C28	0.7882 (4)	0.2537 (4)	0.4216 (2)	0.0366 (11)
H28A	0.768411	0.315956	0.429572	0.044*
H28B	0.827835	0.261739	0.389525	0.044*
C29	0.5903 (4)	0.0671 (3)	0.25138 (18)	0.0218 (9)
C30	0.6282 (4)	0.0005 (3)	0.20847 (19)	0.0263 (9)
C31	0.7450 (4)	0.3373 (4)	0.1459 (2)	0.0289 (10)
H31A	0.693024	0.260688	0.121060	0.035*
H31B	0.753474	0.331076	0.185448	0.035*
C32	0.8665 (4)	0.3943 (4)	0.1315 (2)	0.0388 (12)
H32A	0.895308	0.339348	0.121279	0.047*
H32B	0.927344	0.456570	0.163255	0.047*
C33	0.8409 (5)	0.4400 (4)	0.0814 (2)	0.0411 (13)
H33A	0.915123	0.506164	0.078237	0.049*
H33B	0.808890	0.380735	0.046084	0.049*
C34	0.7471 (4)	0.4742 (3)	0.09373 (19)	0.0270 (10)
H34A	0.785127	0.557317	0.108344	0.032*
H34B	0.683711	0.451284	0.059416	0.032*
C35	0.6867 (4)	0.5840 (3)	0.23585 (18)	0.0259 (9)
H35A	0.752612	0.565127	0.234395	0.031*
H35B	0.654178	0.563618	0.269120	0.031*
C36	0.7320 (4)	0.7099 (3)	0.23815 (19)	0.0305 (10)
H36A	0.819797	0.755123	0.254934	0.037*
H36B	0.688848	0.739233	0.260213	0.037*
C37	0.7040 (4)	0.7131 (3)	0.17651 (19)	0.0258 (9)
H37A	0.699726	0.782744	0.172780	0.031*
H37B	0.765168	0.708700	0.157144	0.031*
C38	0.5816 (4)	0.6081 (3)	0.15374 (18)	0.0221 (9)
H38A	0.516029	0.623268	0.162134	0.026*
H38B	0.566813	0.581165	0.112639	0.026*
C39	0.4400 (4)	0.2729 (3)	0.05720 (17)	0.0210 (8)
C40	0.3771 (4)	0.2606 (3)	−0.00414 (18)	0.0250 (9)
C41	0.3456 (4)	0.4442 (4)	0.2866 (2)	0.0294 (10)
H41	0.352934	0.425105	0.324028	0.035*
C42	0.2144 (5)	0.4031 (5)	0.2626 (3)	0.0495 (14)
H42A	0.204399	0.416574	0.224885	0.074*
H42B	0.185272	0.444109	0.286765	0.074*
H42C	0.167984	0.321629	0.260605	0.074*
C43	0.4235 (4)	0.5717 (4)	0.2952 (2)	0.0382 (12)
H43A	0.508074	0.593482	0.310091	0.057*
H43B	0.396821	0.611127	0.321738	0.057*
H43C	0.415707	0.592785	0.259144	0.057*
C44A	0.2358 (9)	−0.1163 (8)	0.0434 (3)	0.041 (3)	0.471 (13)
H44A	0.191559	−0.076784	0.029733	0.050*	0.471 (13)
C44B	0.2746 (7)	−0.1499 (6)	0.0555 (3)	0.028 (2)	0.529 (13)
H44B	0.285587	−0.211073	0.069053	0.033*	0.529 (13)
C45A	0.1449 (9)	−0.1910 (13)	0.0270 (6)	0.054 (4)	0.529 (13)
H45A	0.120681	−0.251005	−0.006701	0.081*	0.529 (13)
H45B	0.136871	−0.127674	0.016341	0.081*	0.529 (13)
H45C	0.092815	−0.220959	0.052817	0.081*	0.529 (13)
C46A	0.3608 (14)	−0.0959 (16)	0.0192 (7)	0.037 (4)	0.529 (13)
H46A	0.344239	−0.152885	−0.014593	0.055*	0.529 (13)
H46B	0.444019	−0.065902	0.040293	0.055*	0.529 (13)
H46C	0.350228	−0.033923	0.008447	0.055*	0.529 (13)
O11	0.2881 (3)	0.4343 (3)	0.12862 (16)	0.0409 (8)
H11	0.330496	0.415945	0.110808	0.061*
C47	0.2591 (4)	0.5094 (4)	0.1028 (2)	0.0424 (12)
H47	0.327306	0.556729	0.086403	0.051*
C48	0.2436 (5)	0.5860 (5)	0.1484 (3)	0.0552 (15)
H48A	0.178250	0.539704	0.165243	0.083*
H48B	0.223655	0.638458	0.131949	0.083*
H48C	0.318942	0.629328	0.177307	0.083*
C49	0.1441 (5)	0.4434 (5)	0.0567 (3)	0.0555 (15)
H49A	0.155668	0.394957	0.027430	0.083*
H49B	0.125343	0.496635	0.040404	0.083*
H49C	0.077274	0.396181	0.072548	0.083*
C46B	0.3264 (16)	−0.105 (2)	0.0081 (8)	0.038 (5)	0.471 (13)
H46D	0.373296	−0.140323	0.021351	0.057*	0.471 (13)
H46E	0.380887	−0.023989	0.011201	0.057*	0.471 (13)
H46F	0.283864	−0.141844	−0.031204	0.057*	0.471 (13)
C45B	0.1435 (15)	−0.2385 (9)	0.0375 (8)	0.061 (5)	0.471 (13)
H45D	0.105600	−0.274896	−0.002342	0.091*	0.471 (13)
H45E	0.081672	−0.241710	0.057753	0.091*	0.471 (13)
H45F	0.183376	−0.278323	0.053137	0.091*	0.471 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Nd1	0.01428 (11)	0.01414 (10)	0.01690 (12)	0.00585 (8)	0.00157 (9)	0.00184 (8)
Cl1	0.0198 (6)	0.0553 (7)	0.0386 (7)	0.0159 (5)	−0.0053 (5)	0.0091 (6)
Cl2	0.0272 (6)	0.0420 (6)	0.0441 (7)	0.0220 (5)	0.0081 (5)	0.0068 (5)
Cl3	0.0254 (6)	0.0456 (7)	0.0562 (9)	0.0112 (5)	0.0144 (6)	0.0305 (6)
Cl4A	0.128 (2)	0.0747 (16)	0.0567 (15)	−0.0577 (15)	0.0675 (17)	−0.0248 (12)
Cl4B	0.099 (5)	0.178 (6)	0.087 (5)	0.106 (5)	0.063 (4)	0.092 (5)
Cl5A	0.0359 (11)	0.159 (2)	0.0184 (9)	0.0443 (13)	0.0086 (8)	0.0151 (12)
Cl5B	0.105 (5)	0.112 (5)	0.066 (4)	0.025 (4)	0.065 (4)	−0.005 (4)
Cl6A	0.130 (2)	0.158 (3)	0.0868 (19)	0.126 (2)	0.0760 (18)	0.0730 (19)
Cl6B	0.060 (3)	0.128 (5)	0.054 (4)	0.057 (3)	0.039 (3)	0.030 (3)
Cl7	0.0335 (6)	0.0206 (5)	0.0398 (7)	0.0109 (4)	0.0102 (5)	−0.0012 (4)
Cl8	0.0274 (6)	0.0334 (6)	0.0587 (8)	0.0183 (5)	0.0122 (6)	0.0022 (6)
Cl9	0.0767 (10)	0.0459 (7)	0.0428 (8)	0.0437 (7)	0.0376 (8)	0.0227 (6)
Cl10	0.0530 (8)	0.0624 (8)	0.0279 (6)	0.0406 (7)	0.0191 (6)	0.0206 (6)
Cl11	0.0690 (9)	0.0608 (8)	0.0239 (6)	0.0508 (7)	0.0000 (6)	0.0056 (6)
Cl12	0.0433 (8)	0.0463 (7)	0.0366 (8)	−0.0111 (6)	−0.0110 (6)	0.0072 (6)
P1	0.0186 (5)	0.0164 (5)	0.0199 (6)	0.0068 (4)	−0.0012 (4)	0.0012 (4)
P2	0.0166 (5)	0.0180 (5)	0.0174 (5)	0.0036 (4)	0.0034 (4)	0.0010 (4)
P3	0.0318 (6)	0.0217 (5)	0.0234 (6)	0.0167 (5)	0.0070 (5)	0.0082 (4)
P4	0.0162 (5)	0.0150 (5)	0.0175 (5)	0.0065 (4)	0.0019 (4)	0.0030 (4)
Na1	0.0279 (9)	0.0188 (7)	0.0187 (9)	0.0101 (7)	0.0037 (7)	0.0015 (6)
O1	0.0172 (14)	0.0171 (13)	0.0167 (15)	0.0067 (11)	−0.0023 (12)	−0.0013 (11)
O2	0.0134 (14)	0.0295 (15)	0.0220 (16)	0.0076 (12)	0.0010 (13)	0.0002 (12)
O3	0.0176 (14)	0.0163 (13)	0.0171 (15)	0.0031 (11)	0.0026 (12)	−0.0002 (11)
O4	0.0153 (15)	0.0294 (15)	0.0187 (16)	0.0041 (12)	0.0032 (13)	−0.0024 (12)
O5	0.0417 (18)	0.0262 (15)	0.0208 (16)	0.0228 (14)	0.0085 (14)	0.0078 (12)
O6	0.0273 (16)	0.0207 (14)	0.0215 (16)	0.0149 (12)	0.0043 (13)	0.0020 (12)
O7	0.0158 (14)	0.0157 (12)	0.0178 (15)	0.0052 (11)	0.0009 (12)	0.0025 (11)
O8	0.0418 (19)	0.0239 (15)	0.0189 (16)	0.0183 (14)	0.0052 (14)	0.0048 (12)
O9	0.0327 (17)	0.0293 (15)	0.0234 (17)	0.0206 (14)	0.0035 (14)	0.0042 (13)
O10	0.043 (2)	0.0255 (16)	0.034 (2)	0.0040 (14)	0.0151 (17)	−0.0063 (14)
N1	0.0161 (17)	0.0205 (17)	0.031 (2)	0.0076 (14)	−0.0042 (16)	0.0002 (15)
N2	0.0210 (19)	0.034 (2)	0.020 (2)	0.0055 (16)	−0.0035 (16)	0.0044 (16)
N3	0.0243 (19)	0.0148 (16)	0.035 (2)	0.0041 (14)	0.0037 (17)	−0.0054 (15)
N4	0.0178 (18)	0.0269 (18)	0.022 (2)	0.0042 (14)	0.0055 (16)	0.0017 (15)
N5	0.0175 (18)	0.0258 (18)	0.023 (2)	0.0073 (14)	0.0026 (16)	0.0056 (15)
N6	0.0137 (17)	0.0117 (15)	0.029 (2)	−0.0033 (13)	0.0005 (15)	−0.0006 (14)
N7	0.037 (2)	0.0208 (17)	0.032 (2)	0.0193 (16)	0.0134 (18)	0.0094 (16)
N8	0.038 (2)	0.0267 (19)	0.033 (2)	0.0172 (17)	0.0128 (19)	0.0098 (17)
N9	0.036 (2)	0.0217 (17)	0.028 (2)	0.0164 (16)	0.0040 (18)	0.0073 (15)
N10	0.0189 (17)	0.0182 (16)	0.0176 (18)	0.0088 (14)	−0.0004 (15)	0.0029 (13)
N11	0.0230 (18)	0.0233 (17)	0.027 (2)	0.0137 (15)	0.0081 (16)	0.0098 (15)
N12	0.0206 (17)	0.0142 (15)	0.0174 (18)	0.0077 (13)	−0.0027 (14)	−0.0007 (13)
C1	0.029 (2)	0.027 (2)	0.029 (3)	0.0114 (19)	0.011 (2)	0.0068 (19)
C2	0.039 (3)	0.057 (3)	0.053 (4)	0.032 (3)	0.025 (3)	0.033 (3)
C3	0.031 (3)	0.096 (5)	0.037 (3)	0.026 (3)	0.002 (3)	0.027 (3)
C4	0.028 (3)	0.069 (4)	0.026 (3)	0.014 (3)	−0.002 (2)	0.015 (3)
C5	0.037 (3)	0.028 (2)	0.039 (3)	0.016 (2)	0.000 (2)	−0.008 (2)
C6	0.097 (5)	0.036 (3)	0.042 (3)	0.044 (3)	0.015 (3)	0.009 (2)
C7	0.069 (4)	0.021 (2)	0.058 (4)	0.000 (2)	0.029 (3)	0.002 (2)
C8	0.043 (3)	0.022 (2)	0.034 (3)	0.004 (2)	0.015 (2)	0.004 (2)
C9	0.019 (2)	0.0203 (19)	0.026 (2)	0.0082 (17)	0.0030 (19)	0.0099 (18)
C10	0.021 (2)	0.027 (2)	0.028 (2)	0.0086 (18)	0.0032 (19)	0.0094 (18)
C11	0.040 (3)	0.039 (3)	0.031 (3)	0.022 (2)	0.012 (2)	0.015 (2)
C12	0.041 (3)	0.040 (3)	0.031 (3)	0.020 (2)	0.002 (2)	0.010 (2)
C13	0.030 (3)	0.045 (3)	0.041 (3)	0.020 (2)	−0.001 (2)	0.007 (2)
C14	0.026 (2)	0.042 (3)	0.032 (3)	0.017 (2)	0.001 (2)	0.002 (2)
C15	0.017 (2)	0.022 (2)	0.036 (3)	−0.0003 (17)	−0.001 (2)	0.0022 (19)
C16	0.033 (3)	0.031 (3)	0.103 (6)	−0.004 (2)	−0.004 (3)	0.031 (3)
C17	0.042 (3)	0.038 (3)	0.071 (5)	0.005 (2)	−0.003 (3)	0.024 (3)
C18	0.025 (2)	0.027 (2)	0.038 (3)	0.0103 (19)	0.006 (2)	0.010 (2)
C19	0.019 (2)	0.0202 (19)	0.020 (2)	0.0090 (17)	0.0055 (18)	0.0053 (16)
C20	0.024 (2)	0.028 (2)	0.026 (2)	0.0072 (18)	0.006 (2)	0.0041 (18)
C21	0.040 (3)	0.024 (2)	0.051 (3)	0.015 (2)	0.005 (3)	0.012 (2)
C22	0.084 (5)	0.038 (3)	0.065 (5)	0.015 (3)	0.028 (4)	0.026 (3)
C23	0.087 (5)	0.057 (4)	0.105 (6)	0.021 (4)	0.070 (5)	0.030 (4)
C24	0.063 (4)	0.053 (3)	0.046 (4)	0.024 (3)	0.032 (3)	0.015 (3)
C25	0.054 (3)	0.037 (3)	0.037 (3)	0.028 (3)	0.001 (3)	0.014 (2)
C26	0.044 (3)	0.054 (3)	0.047 (3)	0.034 (3)	0.012 (3)	0.021 (3)
C27	0.030 (3)	0.041 (3)	0.041 (3)	0.010 (2)	0.002 (2)	0.014 (2)
C28	0.039 (3)	0.033 (2)	0.035 (3)	0.015 (2)	0.007 (2)	0.013 (2)
C29	0.025 (2)	0.0141 (18)	0.027 (2)	0.0089 (16)	0.0095 (19)	0.0046 (17)
C30	0.032 (2)	0.021 (2)	0.030 (3)	0.0148 (18)	0.012 (2)	0.0074 (18)
C31	0.028 (2)	0.029 (2)	0.034 (3)	0.0170 (19)	0.006 (2)	0.009 (2)
C32	0.034 (3)	0.044 (3)	0.048 (3)	0.025 (2)	0.016 (3)	0.014 (2)
C33	0.042 (3)	0.047 (3)	0.052 (3)	0.027 (2)	0.029 (3)	0.025 (3)
C34	0.029 (2)	0.026 (2)	0.030 (3)	0.0142 (19)	0.013 (2)	0.0135 (19)
C35	0.028 (2)	0.022 (2)	0.022 (2)	0.0101 (18)	−0.0012 (19)	0.0013 (17)
C36	0.033 (3)	0.017 (2)	0.030 (3)	0.0069 (18)	−0.002 (2)	−0.0012 (18)
C37	0.025 (2)	0.0165 (19)	0.033 (3)	0.0086 (17)	0.006 (2)	0.0031 (18)
C38	0.023 (2)	0.0187 (19)	0.026 (2)	0.0115 (17)	0.0050 (19)	0.0076 (17)
C39	0.022 (2)	0.0201 (19)	0.019 (2)	0.0086 (17)	0.0046 (18)	0.0046 (16)
C40	0.027 (2)	0.023 (2)	0.019 (2)	0.0095 (18)	0.0011 (19)	0.0027 (17)
C41	0.031 (2)	0.035 (2)	0.032 (3)	0.024 (2)	0.011 (2)	0.007 (2)
C42	0.036 (3)	0.050 (3)	0.071 (4)	0.025 (3)	0.015 (3)	0.018 (3)
C43	0.041 (3)	0.034 (3)	0.042 (3)	0.022 (2)	0.008 (3)	0.003 (2)
C44A	0.037 (6)	0.031 (5)	0.039 (6)	0.010 (4)	0.006 (5)	−0.013 (4)
C44B	0.031 (4)	0.021 (4)	0.031 (4)	0.016 (3)	0.004 (4)	−0.004 (3)
C45A	0.041 (6)	0.057 (8)	0.044 (7)	0.021 (6)	−0.001 (5)	−0.019 (7)
C46A	0.041 (8)	0.030 (6)	0.029 (7)	0.015 (7)	0.005 (7)	−0.012 (6)
O11	0.0321 (19)	0.0404 (19)	0.051 (2)	0.0164 (15)	0.0136 (18)	0.0127 (17)
C47	0.027 (3)	0.044 (3)	0.055 (4)	0.014 (2)	0.011 (3)	0.017 (3)
C48	0.055 (4)	0.043 (3)	0.065 (4)	0.025 (3)	0.003 (3)	0.010 (3)
C49	0.036 (3)	0.071 (4)	0.057 (4)	0.027 (3)	0.008 (3)	0.011 (3)
C46B	0.045 (9)	0.026 (6)	0.025 (7)	0.007 (7)	0.004 (7)	−0.003 (6)
C45B	0.063 (8)	0.031 (8)	0.048 (9)	−0.004 (6)	0.017 (7)	−0.015 (7)

Geometric parameters (Å, º)

Nd1—Na1	3.4999 (15)	C12—H12B	0.9900
Nd1—O1	2.364 (3)	C12—C13	1.515 (6)
Nd1—O2	2.422 (3)	C13—H13A	0.9900
Nd1—O3	2.431 (3)	C13—H13B	0.9900
Nd1—O4	2.478 (2)	C13—C14	1.518 (6)
Nd1—O5	2.366 (3)	C14—H14A	0.9900
Nd1—O6	2.573 (2)	C14—H14B	0.9900
Nd1—O7	2.413 (3)	C15—H15A	0.9900
Nd1—O9	2.543 (3)	C15—H15B	0.9900
Cl1—C10	1.764 (5)	C15—C16	1.511 (6)
Cl2—C10	1.765 (4)	C16—H16A	0.9900
Cl3—C10	1.787 (4)	C16—H16B	0.9900
Cl4A—C20	1.7595 (18)	C16—C17	1.454 (8)
Cl4B—C20	1.757 (2)	C17—H17A	0.9900
Cl5A—C20	1.7471 (19)	C17—H17B	0.9900
Cl5B—C20	1.763 (2)	C17—C18	1.514 (6)
Cl6A—C20	1.7583 (18)	C18—H18A	0.9900
Cl6B—C20	1.749 (2)	C18—H18B	0.9900
Cl7—C30	1.782 (4)	C19—C20	1.521 (5)
Cl8—C30	1.763 (5)	C21—H21A	0.9900
Cl9—Na1	3.0192 (19)	C21—H21B	0.9900
Cl9—C30	1.771 (4)	C21—C22	1.515 (7)
Cl10—C40	1.770 (4)	C22—H22A	0.9900
Cl11—C40	1.754 (4)	C22—H22B	0.9900
Cl12—C40	1.761 (4)	C22—C23	1.460 (8)
P1—O1	1.501 (3)	C23—H23A	0.9900
P1—N1	1.630 (3)	C23—H23B	0.9900
P1—N2	1.633 (4)	C23—C24	1.523 (8)
P1—N3	1.633 (3)	C24—H24A	0.9900
P2—O3	1.500 (3)	C24—H24B	0.9900
P2—N4	1.622 (3)	C25—H25A	0.9900
P2—N5	1.623 (4)	C25—H25B	0.9900
P2—N6	1.676 (3)	C25—C26	1.525 (7)
P3—O5	1.500 (3)	C26—H26A	0.9900
P3—N7	1.625 (3)	C26—H26B	0.9900
P3—N8	1.633 (4)	C26—C27	1.519 (7)
P3—N9	1.646 (4)	C27—H27A	0.9900
P4—Na1	3.3404 (17)	C27—H27B	0.9900
P4—O7	1.505 (3)	C27—C28	1.520 (7)
P4—N10	1.633 (3)	C28—H28A	0.9900
P4—N11	1.640 (3)	C28—H28B	0.9900
P4—N12	1.643 (3)	C29—C30	1.563 (5)
Na1—O3	2.407 (3)	C31—H31A	0.9900
Na1—O6	2.369 (3)	C31—H31B	0.9900
Na1—O7	2.418 (3)	C31—C32	1.507 (6)
Na1—O8	2.296 (3)	C32—H32A	0.9900
Na1—O10	2.275 (3)	C32—H32B	0.9900
O2—C9	1.248 (5)	C32—C33	1.525 (7)
O4—C19	1.255 (5)	C33—H33A	0.9900
O6—C29	1.257 (5)	C33—H33B	0.9900
O8—C39	1.240 (4)	C33—C34	1.520 (5)
O9—H9	0.8400	C34—H34A	0.9900
O9—C41	1.441 (4)	C34—H34B	0.9900
O10—H10	0.8576	C35—H35A	0.9900
O10—H10A	0.8530	C35—H35B	0.9900
O10—C44A	1.449 (7)	C35—C36	1.527 (5)
O10—C44B	1.440 (6)	C36—H36A	0.9900
N1—C9	1.298 (5)	C36—H36B	0.9900
N2—C1	1.467 (5)	C36—C37	1.529 (6)
N2—C4	1.472 (6)	C37—H37A	0.9900
N3—C5	1.468 (5)	C37—H37B	0.9900
N3—C8	1.458 (5)	C37—C38	1.516 (5)
N4—C19	1.288 (5)	C38—H38A	0.9900
N5—C11	1.477 (5)	C38—H38B	0.9900
N5—C14	1.475 (5)	C39—C40	1.564 (6)
N6—C15	1.494 (5)	C41—H41	1.0000
N6—C18	1.502 (5)	C41—C42	1.501 (7)
N7—C29	1.292 (5)	C41—C43	1.522 (6)
N8—C21	1.479 (5)	C42—H42A	0.9800
N8—C24	1.472 (6)	C42—H42B	0.9800
N9—C25	1.479 (5)	C42—H42C	0.9800
N9—C28	1.467 (6)	C43—H43A	0.9800
N10—C39	1.325 (5)	C43—H43B	0.9800
N11—C31	1.465 (5)	C43—H43C	0.9800
N11—C34	1.473 (5)	C44A—H44A	1.0000
N12—C35	1.483 (5)	C44A—C46B	1.508 (5)
N12—C38	1.490 (5)	C44A—C45B	1.509 (4)
C1—H1A	0.9900	C44B—H44B	1.0000
C1—H1B	0.9900	C44B—C45A	1.5096 (19)
C1—C2	1.501 (6)	C44B—C46A	1.5096 (19)
C2—H2A	0.9900	C45A—H45A	0.9800
C2—H2B	0.9900	C45A—H45B	0.9800
C2—C3	1.529 (8)	C45A—H45C	0.9800
C3—H3A	0.9900	C46A—H46A	0.9800
C3—H3B	0.9900	C46A—H46B	0.9800
C3—C4	1.549 (7)	C46A—H46C	0.9800
C4—H4A	0.9900	O11—H11	0.8400
C4—H4B	0.9900	O11—C47	1.434 (6)
C5—H5A	0.9900	C47—H47	1.0000
C5—H5B	0.9900	C47—C48	1.518 (7)
C5—C6	1.509 (7)	C47—C49	1.521 (8)
C6—H6A	0.9900	C48—H48A	0.9800
C6—H6B	0.9900	C48—H48B	0.9800
C6—C7	1.515 (8)	C48—H48C	0.9800
C7—H7A	0.9900	C49—H49A	0.9800
C7—H7B	0.9900	C49—H49B	0.9800
C7—C8	1.521 (6)	C49—H49C	0.9800
C8—H8A	0.9900	C46B—H46D	0.9800
C8—H8B	0.9900	C46B—H46E	0.9800
C9—C10	1.567 (5)	C46B—H46F	0.9800
C11—H11A	0.9900	C45B—H45D	0.9800
C11—H11B	0.9900	C45B—H45E	0.9800
C11—C12	1.526 (6)	C45B—H45F	0.9800
C12—H12A	0.9900
O1—Nd1—Na1	156.64 (7)	N6—C15—H15B	111.1
O1—Nd1—O2	73.20 (9)	N6—C15—C16	103.5 (4)
O1—Nd1—O3	147.74 (8)	H15A—C15—H15B	109.0
O1—Nd1—O4	82.23 (9)	C16—C15—H15A	111.1
O1—Nd1—O5	84.29 (9)	C16—C15—H15B	111.1
O1—Nd1—O6	142.69 (9)	C15—C16—H16A	110.5
O1—Nd1—O7	113.26 (8)	C15—C16—H16B	110.5
O1—Nd1—O9	73.00 (9)	H16A—C16—H16B	108.7
O2—Nd1—Na1	93.66 (7)	C17—C16—C15	106.1 (4)
O2—Nd1—O3	136.80 (9)	C17—C16—H16A	110.5
O2—Nd1—O4	146.69 (10)	C17—C16—H16B	110.5
O2—Nd1—O6	74.39 (9)	C16—C17—H17A	110.5
O2—Nd1—O9	117.26 (9)	C16—C17—H17B	110.5
O3—Nd1—Na1	43.39 (6)	C16—C17—C18	106.3 (4)
O3—Nd1—O4	73.55 (9)	H17A—C17—H17B	108.7
O3—Nd1—O6	69.13 (9)	C18—C17—H17A	110.5
O3—Nd1—O9	80.20 (9)	C18—C17—H17B	110.5
O4—Nd1—Na1	116.43 (7)	N6—C18—C17	105.0 (4)
O4—Nd1—O6	117.73 (9)	N6—C18—H18A	110.8
O4—Nd1—O9	74.79 (9)	N6—C18—H18B	110.8
O5—Nd1—Na1	113.00 (7)	C17—C18—H18A	110.8
O5—Nd1—O2	80.20 (10)	C17—C18—H18B	110.8
O5—Nd1—O3	109.02 (9)	H18A—C18—H18B	108.8
O5—Nd1—O4	75.21 (10)	O4—C19—N4	131.8 (4)
O5—Nd1—O6	72.41 (9)	O4—C19—C20	114.8 (3)
O5—Nd1—O7	143.36 (9)	N4—C19—C20	113.4 (3)
O5—Nd1—O9	144.35 (9)	Cl4B—C20—Cl5B	108.0 (5)
O6—Nd1—Na1	42.60 (7)	Cl5A—C20—Cl4A	107.64 (19)
O7—Nd1—Na1	43.62 (6)	Cl5A—C20—Cl6A	106.51 (19)
O7—Nd1—O2	75.18 (9)	Cl6A—C20—Cl4A	105.9 (2)
O7—Nd1—O3	73.76 (9)	Cl6B—C20—Cl4B	112.9 (4)
O7—Nd1—O4	136.53 (9)	Cl6B—C20—Cl5B	97.6 (4)
O7—Nd1—O6	75.07 (8)	C19—C20—Cl4A	112.8 (2)
O7—Nd1—O9	72.08 (8)	C19—C20—Cl4B	110.5 (3)
O9—Nd1—Na1	97.41 (7)	C19—C20—Cl5A	113.8 (2)
O9—Nd1—O6	140.01 (9)	C19—C20—Cl5B	110.8 (3)
C30—Cl9—Na1	97.76 (14)	C19—C20—Cl6A	109.7 (2)
O1—P1—N1	117.19 (17)	C19—C20—Cl6B	116.1 (3)
O1—P1—N2	106.08 (17)	N8—C21—H21A	111.1
O1—P1—N3	114.01 (18)	N8—C21—H21B	111.1
N1—P1—N2	111.06 (19)	N8—C21—C22	103.5 (4)
N1—P1—N3	102.02 (17)	H21A—C21—H21B	109.0
N2—P1—N3	106.06 (19)	C22—C21—H21A	111.1
O3—P2—N4	118.87 (17)	C22—C21—H21B	111.1
O3—P2—N5	112.08 (16)	C21—C22—H22A	110.5
O3—P2—N6	105.45 (15)	C21—C22—H22B	110.5
N4—P2—N5	105.79 (18)	H22A—C22—H22B	108.7
N4—P2—N6	106.22 (17)	C23—C22—C21	106.1 (4)
N5—P2—N6	107.86 (18)	C23—C22—H22A	110.5
O5—P3—N7	116.24 (17)	C23—C22—H22B	110.5
O5—P3—N8	113.11 (18)	C22—C23—H23A	110.6
O5—P3—N9	108.16 (17)	C22—C23—H23B	110.6
N7—P3—N8	103.82 (18)	C22—C23—C24	105.8 (5)
N7—P3—N9	109.02 (19)	H23A—C23—H23B	108.7
N8—P3—N9	105.97 (19)	C24—C23—H23A	110.6
O7—P4—Na1	41.09 (10)	C24—C23—H23B	110.6
O7—P4—N10	117.46 (16)	N8—C24—C23	101.3 (4)
O7—P4—N11	106.67 (15)	N8—C24—H24A	111.5
O7—P4—N12	109.72 (16)	N8—C24—H24B	111.5
N10—P4—Na1	87.36 (11)	C23—C24—H24A	111.5
N10—P4—N11	110.38 (17)	C23—C24—H24B	111.5
N10—P4—N12	102.86 (16)	H24A—C24—H24B	109.3
N11—P4—Na1	94.19 (12)	N9—C25—H25A	110.7
N11—P4—N12	109.61 (17)	N9—C25—H25B	110.7
N12—P4—Na1	148.27 (12)	N9—C25—C26	105.4 (4)
Cl9—Na1—Nd1	107.16 (5)	H25A—C25—H25B	108.8
Cl9—Na1—P4	111.26 (5)	C26—C25—H25A	110.7
P4—Na1—Nd1	67.55 (3)	C26—C25—H25B	110.7
O3—Na1—Nd1	43.94 (7)	C25—C26—H26A	110.8
O3—Na1—Cl9	133.14 (9)	C25—C26—H26B	110.8
O3—Na1—P4	91.64 (7)	H26A—C26—H26B	108.9
O3—Na1—O7	74.11 (9)	C27—C26—C25	104.6 (4)
O6—Na1—Nd1	47.32 (6)	C27—C26—H26A	110.8
O6—Na1—Cl9	63.39 (7)	C27—C26—H26B	110.8
O6—Na1—P4	99.80 (8)	C26—C27—H27A	111.2
O6—Na1—O3	73.01 (10)	C26—C27—H27B	111.2
O6—Na1—O7	78.85 (10)	C26—C27—C28	103.1 (4)
O7—Na1—Nd1	43.52 (7)	H27A—C27—H27B	109.1
O7—Na1—Cl9	111.49 (9)	C28—C27—H27A	111.2
O7—Na1—P4	24.16 (7)	C28—C27—H27B	111.2
O8—Na1—Nd1	124.61 (8)	N9—C28—C27	102.5 (3)
O8—Na1—Cl9	102.95 (9)	N9—C28—H28A	111.3
O8—Na1—P4	58.46 (8)	N9—C28—H28B	111.3
O8—Na1—O3	123.72 (11)	C27—C28—H28A	111.3
O8—Na1—O6	149.95 (12)	C27—C28—H28B	111.3
O8—Na1—O7	82.44 (10)	H28A—C28—H28B	109.2
O10—Na1—Nd1	126.63 (9)	O6—C29—N7	132.1 (4)
O10—Na1—Cl9	92.16 (10)	O6—C29—C30	116.3 (4)
O10—Na1—P4	148.48 (12)	N7—C29—C30	111.6 (3)
O10—Na1—O3	86.74 (11)	Cl8—C30—Cl7	109.5 (2)
O10—Na1—O6	109.72 (12)	Cl8—C30—Cl9	108.0 (2)
O10—Na1—O7	155.97 (12)	Cl9—C30—Cl7	107.8 (2)
O10—Na1—O8	96.86 (13)	C29—C30—Cl7	107.0 (3)
P1—O1—Nd1	132.59 (14)	C29—C30—Cl8	111.3 (3)
C9—O2—Nd1	134.2 (2)	C29—C30—Cl9	113.2 (3)
P2—O3—Nd1	134.08 (15)	N11—C31—H31A	111.2
P2—O3—Na1	133.18 (16)	N11—C31—H31B	111.2
Na1—O3—Nd1	92.67 (9)	N11—C31—C32	103.0 (3)
C19—O4—Nd1	137.0 (3)	H31A—C31—H31B	109.1
P3—O5—Nd1	138.48 (17)	C32—C31—H31A	111.2
Na1—O6—Nd1	90.08 (9)	C32—C31—H31B	111.2
C29—O6—Nd1	133.7 (3)	C31—C32—H32A	111.2
C29—O6—Na1	135.6 (3)	C31—C32—H32B	111.2
Nd1—O7—Na1	92.86 (9)	C31—C32—C33	102.7 (4)
P4—O7—Nd1	151.59 (15)	H32A—C32—H32B	109.1
P4—O7—Na1	114.75 (15)	C33—C32—H32A	111.2
C39—O8—Na1	126.2 (2)	C33—C32—H32B	111.2
Nd1—O9—H9	120.2	C32—C33—H33A	110.9
C41—O9—Nd1	127.9 (3)	C32—C33—H33B	110.9
C41—O9—H9	109.5	H33A—C33—H33B	108.9
Na1—O10—H10	122.2	C34—C33—C32	104.5 (3)
Na1—O10—H10A	110.4	C34—C33—H33A	110.9
C44A—O10—Na1	133.5 (4)	C34—C33—H33B	110.9
C44A—O10—H10	101.2	N11—C34—C33	104.8 (3)
C44B—O10—Na1	138.6 (3)	N11—C34—H34A	110.8
C44B—O10—H10A	110.3	N11—C34—H34B	110.8
C9—N1—P1	122.0 (3)	C33—C34—H34A	110.8
C1—N2—P1	125.3 (3)	C33—C34—H34B	110.8
C1—N2—C4	111.4 (4)	H34A—C34—H34B	108.9
C4—N2—P1	123.0 (3)	N12—C35—H35A	110.8
C5—N3—P1	119.5 (3)	N12—C35—H35B	110.8
C8—N3—P1	128.4 (3)	N12—C35—C36	104.9 (3)
C8—N3—C5	112.1 (3)	H35A—C35—H35B	108.8
C19—N4—P2	124.3 (3)	C36—C35—H35A	110.8
C11—N5—P2	121.2 (3)	C36—C35—H35B	110.8
C14—N5—P2	126.7 (3)	C35—C36—H36A	111.0
C14—N5—C11	111.8 (3)	C35—C36—H36B	111.0
C15—N6—P2	116.9 (3)	C35—C36—C37	103.6 (3)
C15—N6—C18	108.6 (3)	H36A—C36—H36B	109.0
C18—N6—P2	114.1 (3)	C37—C36—H36A	111.0
C29—N7—P3	124.6 (3)	C37—C36—H36B	111.0
C21—N8—P3	125.7 (3)	C36—C37—H37A	111.3
C24—N8—P3	120.4 (3)	C36—C37—H37B	111.3
C24—N8—C21	111.7 (4)	H37A—C37—H37B	109.2
C25—N9—P3	119.0 (3)	C38—C37—C36	102.2 (3)
C28—N9—P3	121.1 (3)	C38—C37—H37A	111.3
C28—N9—C25	109.2 (4)	C38—C37—H37B	111.3
C39—N10—P4	115.8 (3)	N12—C38—C37	103.7 (3)
C31—N11—P4	124.6 (3)	N12—C38—H38A	111.0
C31—N11—C34	110.0 (3)	N12—C38—H38B	111.0
C34—N11—P4	121.7 (3)	C37—C38—H38A	111.0
C35—N12—P4	117.3 (2)	C37—C38—H38B	111.0
C35—N12—C38	109.3 (3)	H38A—C38—H38B	109.0
C38—N12—P4	123.2 (3)	O8—C39—N10	130.1 (4)
N2—C1—H1A	111.1	O8—C39—C40	114.2 (3)
N2—C1—H1B	111.1	N10—C39—C40	115.7 (3)
N2—C1—C2	103.5 (4)	Cl11—C40—Cl10	108.5 (2)
H1A—C1—H1B	109.0	Cl11—C40—Cl12	108.9 (2)
C2—C1—H1A	111.1	Cl12—C40—Cl10	108.2 (2)
C2—C1—H1B	111.1	C39—C40—Cl10	106.7 (3)
C1—C2—H2A	111.4	C39—C40—Cl11	114.1 (3)
C1—C2—H2B	111.4	C39—C40—Cl12	110.3 (3)
C1—C2—C3	102.0 (4)	O9—C41—H41	108.0
H2A—C2—H2B	109.2	O9—C41—C42	110.1 (4)
C3—C2—H2A	111.4	O9—C41—C43	109.6 (3)
C3—C2—H2B	111.4	C42—C41—H41	108.0
C2—C3—H3A	111.3	C42—C41—C43	113.0 (4)
C2—C3—H3B	111.3	C43—C41—H41	108.0
C2—C3—C4	102.4 (4)	C41—C42—H42A	109.5
H3A—C3—H3B	109.2	C41—C42—H42B	109.5
C4—C3—H3A	111.3	C41—C42—H42C	109.5
C4—C3—H3B	111.3	H42A—C42—H42B	109.5
N2—C4—C3	102.4 (4)	H42A—C42—H42C	109.5
N2—C4—H4A	111.3	H42B—C42—H42C	109.5
N2—C4—H4B	111.3	C41—C43—H43A	109.5
C3—C4—H4A	111.3	C41—C43—H43B	109.5
C3—C4—H4B	111.3	C41—C43—H43C	109.5
H4A—C4—H4B	109.2	H43A—C43—H43B	109.5
N3—C5—H5A	111.1	H43A—C43—H43C	109.5
N3—C5—H5B	111.1	H43B—C43—H43C	109.5
N3—C5—C6	103.1 (4)	O10—C44A—H44A	107.5
H5A—C5—H5B	109.1	O10—C44A—C46B	109.1 (10)
C6—C5—H5A	111.1	O10—C44A—C45B	112.8 (10)
C6—C5—H5B	111.1	C46B—C44A—H44A	107.5
C5—C6—H6A	111.1	C46B—C44A—C45B	112.3 (14)
C5—C6—H6B	111.1	C45B—C44A—H44A	107.5
C5—C6—C7	103.3 (4)	O10—C44B—H44B	112.0
H6A—C6—H6B	109.1	O10—C44B—C45A	103.2 (8)
C7—C6—H6A	111.1	O10—C44B—C46A	104.9 (8)
C7—C6—H6B	111.1	C45A—C44B—H44B	112.0
C6—C7—H7A	111.2	C45A—C44B—C46A	112.3 (11)
C6—C7—H7B	111.2	C46A—C44B—H44B	112.0
C6—C7—C8	102.7 (4)	C44B—C45A—H45A	109.5
H7A—C7—H7B	109.1	C44B—C45A—H45B	109.5
C8—C7—H7A	111.2	C44B—C45A—H45C	109.5
C8—C7—H7B	111.2	H45A—C45A—H45B	109.5
N3—C8—C7	102.3 (4)	H45A—C45A—H45C	109.5
N3—C8—H8A	111.3	H45B—C45A—H45C	109.5
N3—C8—H8B	111.3	C44B—C46A—H46A	109.5
C7—C8—H8A	111.3	C44B—C46A—H46B	109.5
C7—C8—H8B	111.3	C44B—C46A—H46C	109.5
H8A—C8—H8B	109.2	H46A—C46A—H46B	109.5
O2—C9—N1	133.0 (4)	H46A—C46A—H46C	109.5
O2—C9—C10	113.1 (3)	H46B—C46A—H46C	109.5
N1—C9—C10	113.8 (4)	C47—O11—H11	109.5
Cl1—C10—Cl2	108.8 (2)	O11—C47—H47	109.2
Cl1—C10—Cl3	108.0 (2)	O11—C47—C48	107.6 (4)
Cl2—C10—Cl3	108.8 (2)	O11—C47—C49	111.1 (4)
C9—C10—Cl1	113.6 (3)	C48—C47—H47	109.2
C9—C10—Cl2	111.3 (3)	C48—C47—C49	110.4 (4)
C9—C10—Cl3	106.2 (3)	C49—C47—H47	109.2
N5—C11—H11A	111.1	C47—C48—H48A	109.5
N5—C11—H11B	111.1	C47—C48—H48B	109.5
N5—C11—C12	103.2 (3)	C47—C48—H48C	109.5
H11A—C11—H11B	109.1	H48A—C48—H48B	109.5
C12—C11—H11A	111.1	H48A—C48—H48C	109.5
C12—C11—H11B	111.1	H48B—C48—H48C	109.5
C11—C12—H12A	111.0	C47—C49—H49A	109.5
C11—C12—H12B	111.0	C47—C49—H49B	109.5
H12A—C12—H12B	109.0	C47—C49—H49C	109.5
C13—C12—C11	103.6 (4)	H49A—C49—H49B	109.5
C13—C12—H12A	111.0	H49A—C49—H49C	109.5
C13—C12—H12B	111.0	H49B—C49—H49C	109.5
C12—C13—H13A	111.0	C44A—C46B—H46D	109.5
C12—C13—H13B	111.0	C44A—C46B—H46E	109.5
C12—C13—C14	103.8 (4)	C44A—C46B—H46F	109.5
H13A—C13—H13B	109.0	H46D—C46B—H46E	109.5
C14—C13—H13A	111.0	H46D—C46B—H46F	109.5
C14—C13—H13B	111.0	H46E—C46B—H46F	109.5
N5—C14—C13	102.8 (3)	C44A—C45B—H45D	109.5
N5—C14—H14A	111.2	C44A—C45B—H45E	109.5
N5—C14—H14B	111.2	C44A—C45B—H45F	109.5
C13—C14—H14A	111.2	H45D—C45B—H45E	109.5
C13—C14—H14B	111.2	H45D—C45B—H45F	109.5
H14A—C14—H14B	109.1	H45E—C45B—H45F	109.5
N6—C15—H15A	111.1
Nd1—O2—C9—N1	−16.5 (7)	N3—P1—N2—C1	130.4 (3)
Nd1—O2—C9—C10	165.6 (2)	N3—P1—N2—C4	−56.1 (4)
Nd1—O4—C19—N4	−3.4 (7)	N3—C5—C6—C7	−30.6 (5)
Nd1—O4—C19—C20	178.0 (2)	N4—P2—O3—Nd1	−8.2 (3)
Nd1—O6—C29—N7	13.5 (7)	N4—P2—O3—Na1	168.09 (19)
Nd1—O6—C29—C30	−169.2 (2)	N4—P2—N5—C11	157.9 (3)
Nd1—O9—C41—C42	−125.3 (4)	N4—P2—N5—C14	−15.3 (4)
Nd1—O9—C41—C43	109.8 (4)	N4—P2—N6—C15	59.6 (4)
P1—N1—C9—O2	−3.9 (6)	N4—P2—N6—C18	−68.7 (3)
P1—N1—C9—C10	174.1 (3)	N4—C19—C20—Cl4A	31.4 (4)
P1—N2—C1—C2	156.0 (3)	N4—C19—C20—Cl4B	100.3 (5)
P1—N2—C4—C3	177.3 (3)	N4—C19—C20—Cl5A	154.4 (3)
P1—N3—C5—C6	−170.4 (4)	N4—C19—C20—Cl5B	−140.0 (5)
P1—N3—C8—C7	−164.5 (4)	N4—C19—C20—Cl6A	−86.4 (3)
P2—N4—C19—O4	2.8 (7)	N4—C19—C20—Cl6B	−29.9 (5)
P2—N4—C19—C20	−178.7 (2)	N5—P2—O3—Nd1	115.8 (2)
P2—N5—C11—C12	176.7 (3)	N5—P2—O3—Na1	−67.9 (2)
P2—N5—C14—C13	159.0 (3)	N5—P2—N4—C19	−124.1 (4)
P2—N6—C15—C16	−150.1 (4)	N5—P2—N6—C15	−53.4 (3)
P2—N6—C18—C17	133.0 (4)	N5—P2—N6—C18	178.3 (3)
P3—N7—C29—O6	0.7 (7)	N5—C11—C12—C13	29.4 (5)
P3—N7—C29—C30	−176.7 (3)	N6—P2—O3—Nd1	−127.1 (2)
P3—N8—C21—C22	165.0 (4)	N6—P2—O3—Na1	49.2 (3)
P3—N8—C24—C23	174.8 (4)	N6—P2—N4—C19	121.4 (4)
P3—N9—C25—C26	154.8 (3)	N6—P2—N5—C11	−88.8 (3)
P3—N9—C28—C27	−174.7 (3)	N6—P2—N5—C14	98.0 (4)
P4—N10—C39—O8	15.7 (5)	N6—C15—C16—C17	31.4 (6)
P4—N10—C39—C40	−162.1 (3)	N7—P3—O5—Nd1	16.8 (4)
P4—N11—C31—C32	−174.1 (3)	N7—P3—N8—C21	15.6 (4)
P4—N11—C34—C33	−164.6 (3)	N7—P3—N8—C24	177.1 (4)
P4—N12—C35—C36	149.7 (3)	N7—P3—N9—C25	−59.5 (4)
P4—N12—C38—C37	−122.6 (3)	N7—P3—N9—C28	81.1 (3)
Na1—Cl9—C30—Cl7	87.16 (18)	N7—C29—C30—Cl7	75.2 (4)
Na1—Cl9—C30—Cl8	−154.65 (17)	N7—C29—C30—Cl8	−44.4 (4)
Na1—Cl9—C30—C29	−31.0 (3)	N7—C29—C30—Cl9	−166.2 (3)
Na1—P4—O7—Nd1	−165.3 (4)	N8—P3—O5—Nd1	−103.2 (3)
Na1—P4—N10—C39	−33.8 (3)	N8—P3—N7—C29	110.1 (4)
Na1—P4—N11—C31	−24.5 (4)	N8—P3—N9—C25	51.7 (4)
Na1—P4—N11—C34	131.5 (3)	N8—P3—N9—C28	−167.7 (3)
Na1—P4—N12—C35	80.1 (4)	N8—C21—C22—C23	19.2 (7)
Na1—P4—N12—C38	−138.4 (2)	N9—P3—O5—Nd1	139.7 (3)
Na1—O6—C29—N7	−154.2 (4)	N9—P3—N7—C29	−137.3 (4)
Na1—O6—C29—C30	23.1 (5)	N9—P3—N8—C21	−99.2 (4)
Na1—O8—C39—N10	36.4 (6)	N9—P3—N8—C24	62.3 (4)
Na1—O8—C39—C40	−145.8 (3)	N9—C25—C26—C27	15.1 (5)
Na1—O10—C44A—C46B	53.1 (14)	N10—P4—O7—Nd1	−117.8 (3)
Na1—O10—C44A—C45B	178.6 (10)	N10—P4—O7—Na1	47.6 (2)
Na1—O10—C44B—C45A	−136.7 (8)	N10—P4—N11—C31	−113.2 (4)
Na1—O10—C44B—C46A	−18.9 (12)	N10—P4—N11—C34	42.8 (4)
O1—P1—N1—C9	−0.5 (4)	N10—P4—N12—C35	−173.7 (3)
O1—P1—N2—C1	8.8 (4)	N10—P4—N12—C38	−32.2 (3)
O1—P1—N2—C4	−177.6 (4)	N10—C39—C40—Cl10	112.7 (3)
O1—P1—N3—C5	60.5 (4)	N10—C39—C40—Cl11	−7.1 (4)
O1—P1—N3—C8	−118.8 (4)	N10—C39—C40—Cl12	−130.1 (3)
O2—C9—C10—Cl1	−156.1 (3)	N11—P4—O7—Nd1	117.8 (3)
O2—C9—C10—Cl2	−32.9 (4)	N11—P4—O7—Na1	−76.86 (19)
O2—C9—C10—Cl3	85.3 (4)	N11—P4—N10—C39	59.7 (3)
O3—P2—N4—C19	2.9 (4)	N11—P4—N12—C35	−56.2 (3)
O3—P2—N5—C11	26.8 (4)	N11—P4—N12—C38	85.2 (3)
O3—P2—N5—C14	−146.3 (3)	N11—C31—C32—C33	−38.0 (5)
O3—P2—N6—C15	−173.4 (3)	N12—P4—O7—Nd1	−0.9 (4)
O3—P2—N6—C18	58.3 (3)	N12—P4—O7—Na1	164.49 (15)
O4—C19—C20—Cl4A	−149.8 (3)	N12—P4—N10—C39	176.6 (3)
O4—C19—C20—Cl4B	−80.8 (5)	N12—P4—N11—C31	134.2 (3)
O4—C19—C20—Cl5A	−26.8 (4)	N12—P4—N11—C34	−69.9 (4)
O4—C19—C20—Cl5B	38.8 (6)	N12—C35—C36—C37	−26.5 (4)
O4—C19—C20—Cl6A	92.5 (3)	C1—N2—C4—C3	−8.4 (5)
O4—C19—C20—Cl6B	148.9 (4)	C1—C2—C3—C4	−42.5 (5)
O5—P3—N7—C29	−14.8 (4)	C2—C3—C4—N2	31.1 (5)
O5—P3—N8—C21	142.5 (4)	C4—N2—C1—C2	−18.2 (5)
O5—P3—N8—C24	−56.1 (5)	C5—N3—C8—C7	16.2 (6)
O5—P3—N9—C25	173.3 (3)	C5—C6—C7—C8	40.9 (5)
O5—P3—N9—C28	−46.1 (4)	C6—C7—C8—N3	−34.6 (5)
O6—C29—C30—Cl7	−102.6 (3)	C8—N3—C5—C6	9.0 (6)
O6—C29—C30—Cl8	137.8 (3)	C11—N5—C14—C13	−14.7 (5)
O6—C29—C30—Cl9	16.0 (5)	C11—C12—C13—C14	−39.0 (5)
O7—P4—N10—C39	−62.8 (3)	C12—C13—C14—N5	32.8 (5)
O7—P4—N11—C31	15.5 (4)	C14—N5—C11—C12	−9.2 (5)
O7—P4—N11—C34	171.4 (3)	C15—N6—C18—C17	0.6 (5)
O7—P4—N12—C35	60.6 (3)	C15—C16—C17—C18	−31.8 (7)
O7—P4—N12—C38	−158.0 (3)	C16—C17—C18—N6	19.2 (6)
O8—C39—C40—Cl10	−65.4 (4)	C18—N6—C15—C16	−19.2 (5)
O8—C39—C40—Cl11	174.7 (3)	C21—N8—C24—C23	−21.4 (6)
O8—C39—C40—Cl12	51.8 (4)	C21—C22—C23—C24	−33.2 (8)
N1—P1—O1—Nd1	25.2 (3)	C22—C23—C24—N8	33.0 (7)
N1—P1—N2—C1	−119.5 (3)	C24—N8—C21—C22	2.2 (6)
N1—P1—N2—C4	54.0 (4)	C25—N9—C28—C27	−30.7 (5)
N1—P1—N3—C5	−172.2 (4)	C25—C26—C27—C28	−33.4 (5)
N1—P1—N3—C8	8.5 (5)	C26—C27—C28—N9	39.1 (5)
N1—C9—C10—Cl1	25.6 (4)	C28—N9—C25—C26	9.9 (5)
N1—C9—C10—Cl2	148.8 (3)	C31—N11—C34—C33	−5.5 (5)
N1—C9—C10—Cl3	−93.0 (4)	C31—C32—C33—C34	35.1 (5)
N2—P1—O1—Nd1	−99.5 (2)	C32—C33—C34—N11	−18.5 (5)
N2—P1—N1—C9	121.6 (3)	C34—N11—C31—C32	27.6 (5)
N2—P1—N3—C5	−55.9 (4)	C35—N12—C38—C37	21.5 (4)
N2—P1—N3—C8	124.8 (4)	C35—C36—C37—C38	39.4 (4)
N2—C1—C2—C3	37.2 (4)	C36—C37—C38—N12	−37.3 (4)
N3—P1—O1—Nd1	144.21 (19)	C38—N12—C35—C36	3.2 (4)
N3—P1—N1—C9	−125.7 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O10—H10A···N6	0.85	2.11	2.872 (4)	148
O11—H11···N10	0.84	2.22	3.024 (6)	160
C49—H49A···Cl11	0.98	2.82	3.637 (7)	141