(+)-trans-Chlorido­{2-[(R_p)-2-(methyl­sulfan­yl)ferro­cen­yl]-2,5,6,7-tetra­hydro­pyrrolo­[1,2-c]imidazol-3-yl­idene}bis(tri­phenyl­phosphane-κP)palladium(II) hexa­fluorido­phosphate di­chloro­form disolvate

A solvated palladium(II) complex bearing a planar chiral ferrocenyl pyrrolo­imidazolyl­idene (NHC) ligand, synthesized by oxidative addition of a chloro­imidazolium salt to Pd(PPh₃)₄, features a pendant thio­ether group that is not involved in coordination to Pd.

Key indicators

• Single-crystal X-ray study
• T = 147 K
• Mean [sigma](C-C) = 0.009 Å
• Disorder in main residue
• R factor = 0.044
• wR factor = 0.075
• Data-to-parameter ratio = 19.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        4.7 Ratio
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of         P3 Check
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C54 Check
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C55 Check
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00853 Ang.
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........    <I>CG</
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........    <I>CG</
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........    <I>CG</
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         15 Report
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density           0 Note

Alert level G
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          2 Report
PLAT301_ALERT_3_G Main Residue  Disorder ............ Percentage =          5 Note
PLAT434_ALERT_2_G Short Inter HL..HL Contact Cl1    ..  Cl7     ..       3.36 Ang.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         17 Note
PLAT933_ALERT_2_G Number of OMIT records in Embedded RES .........          3 Note

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

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

---

Computing details

Data collection: APEX2 (Bruker, 2014); cell refinement: APEX2 (Bruker, 2014); data reduction: SAINT (Bruker, 2014); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

(+)-trans-Chlorido{2-[(R_p)-2-(methylsulfanyl)ferrocenyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-ylidene}bis(triphenylphosphane-κP)palladium(II) hexafluoridophosphate dichloroform disolvate

Crystal data

[FePd(C5H5)(C12H13N2S)Cl(C18H15P)2]PF6·2CHCl3	Dx = 1.604 Mg m^−3
Mr = 1388.34	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 5526 reflections
a = 11.2517 (5) Å	θ = 2.5–24.4°
b = 16.424 (1) Å	µ = 1.07 mm^−1
c = 31.1181 (18) Å	T = 147 K
V = 5750.6 (5) Å^3	Plate, orange
Z = 4	0.30 × 0.19 × 0.09 mm
F(000) = 2800

Data collection

Bruker Kappa APEX DUO CCD diffractometer	10246 reflections with I > 2σ(I)
Radiation source: sealed tube with Bruker Triumph monochromator	Rint = 0.058
φ and ω scans	θmax = 27.5°, θmin = 1.4°
Absorption correction: multi-scan (SADABS; Bruker, 2014)	h = −10→14
Tmin = 0.663, Tmax = 0.746	k = −21→20
30535 measured reflections	l = −40→40
13109 independent reflections

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.044	w = 1/[σ^2(Fo^2) + (0.0201P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.075	(Δ/σ)max = 0.001
S = 0.98	Δρmax = 0.53 e Å^−3
13109 reflections	Δρmin = −0.61 e Å^−3
691 parameters	Absolute structure: Flack x determined using 3648 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
0 restraints	Absolute structure parameter: −0.011 (13)

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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pd1	0.33330 (3)	0.96585 (3)	0.41241 (2)	0.01254 (9)
Fe1	0.27891 (7)	0.73959 (5)	0.30082 (3)	0.01854 (19)
Cl1	0.49228 (11)	0.95869 (9)	0.46005 (4)	0.0200 (3)
S1	0.00261 (13)	0.73694 (10)	0.34952 (5)	0.0287 (4)
P1	0.19986 (12)	0.91810 (10)	0.46437 (5)	0.0162 (3)
P2	0.46163 (11)	1.02430 (9)	0.36165 (4)	0.0139 (3)
N1	0.1746 (4)	0.8971 (3)	0.34336 (13)	0.0138 (9)
N2	0.1299 (3)	1.0203 (3)	0.35635 (13)	0.0132 (10)
C1	0.2043 (4)	0.9615 (3)	0.36879 (15)	0.0118 (11)
C2	0.1067 (5)	1.1032 (3)	0.37085 (19)	0.0197 (13)	0.77 (4)
H2A	0.1812	1.1351	0.3731	0.024*	0.77 (4)
H2B	0.0658	1.1036	0.3990	0.024*	0.77 (4)
C3	0.0267 (16)	1.1362 (6)	0.3354 (5)	0.034 (4)	0.77 (4)
H3A	0.0733	1.1701	0.3152	0.041*	0.77 (4)
H3B	−0.0374	1.1701	0.3478	0.041*	0.77 (4)
C4	−0.0263 (5)	1.0630 (4)	0.3119 (2)	0.0287 (16)	0.77 (4)
H4A	−0.1084	1.0518	0.3217	0.034*	0.77 (4)
H4B	−0.0268	1.0716	0.2804	0.034*	0.77 (4)
C2A	0.1067 (5)	1.1032 (3)	0.37085 (19)	0.0197 (13)	0.23 (4)
H2AA	0.1715	1.1405	0.3620	0.024*	0.23 (4)
H2AB	0.0980	1.1054	0.4025	0.024*	0.23 (4)
C3A	−0.011 (3)	1.125 (2)	0.3482 (13)	0.020 (9)*	0.23 (4)
H3AA	−0.0786	1.1220	0.3686	0.023*	0.23 (4)
H3AB	−0.0077	1.1813	0.3363	0.023*	0.23 (4)
C4A	−0.0263 (5)	1.0630 (4)	0.3119 (2)	0.0287 (16)	0.23 (4)
H4AA	−0.1095	1.0434	0.3103	0.034*	0.23 (4)
H4AB	−0.0037	1.0867	0.2838	0.034*	0.23 (4)
C5	0.0553 (5)	0.9959 (3)	0.32403 (18)	0.0168 (13)
C6	0.0827 (5)	0.9181 (4)	0.31496 (18)	0.0181 (13)
H6A	0.0472	0.8844	0.2937	0.022*
C7	0.1584 (5)	0.7435 (3)	0.35010 (16)	0.0176 (12)
C8	0.2245 (5)	0.8181 (3)	0.34678 (17)	0.0151 (12)
C9	0.3460 (5)	0.7996 (3)	0.35239 (17)	0.0189 (13)
H9A	0.4129	0.8396	0.3518	0.023*
C10	0.3571 (5)	0.7146 (3)	0.35824 (18)	0.0211 (14)
H10A	0.4333	0.6843	0.3623	0.025*
C11	0.2422 (5)	0.6793 (4)	0.35640 (18)	0.0222 (13)
H11A	0.2231	0.6201	0.3592	0.027*
C12	0.1885 (6)	0.7210 (4)	0.24507 (18)	0.0298 (15)
H12A	0.1001	0.7180	0.2422	0.036*
C13	0.2576 (6)	0.7922 (4)	0.24119 (19)	0.0294 (16)
H13A	0.2271	0.8483	0.2353	0.035*
C14	0.3781 (6)	0.7700 (4)	0.24738 (19)	0.0319 (16)
H14A	0.4480	0.8077	0.2468	0.038*
C15	0.3817 (6)	0.6846 (4)	0.25522 (19)	0.0298 (16)
H15A	0.4549	0.6517	0.2608	0.036*
C16	0.2648 (5)	0.6545 (4)	0.25400 (18)	0.0258 (15)
H16A	0.2402	0.5964	0.2579	0.031*
C17	−0.0134 (6)	0.6283 (4)	0.3475 (3)	0.055 (2)
H17A	−0.0972	0.6144	0.3431	0.082*
H17B	0.0143	0.6046	0.3746	0.082*
H17C	0.0341	0.6066	0.3237	0.082*
C18	0.1928 (5)	0.8077 (3)	0.46366 (17)	0.0187 (13)
C19	0.0873 (5)	0.7635 (4)	0.46357 (19)	0.0259 (14)
H19A	0.0135	0.7914	0.4621	0.031*
C20	0.0886 (6)	0.6799 (4)	0.4656 (2)	0.0335 (17)
H20A	0.0163	0.6501	0.4649	0.040*
C21	0.1954 (6)	0.6397 (4)	0.4685 (2)	0.0344 (17)
H21A	0.1966	0.5820	0.4703	0.041*
C22	0.3009 (5)	0.6824 (4)	0.4687 (2)	0.0301 (16)
H22A	0.3742	0.6541	0.4710	0.036*
C23	0.3002 (5)	0.7663 (4)	0.46567 (19)	0.0260 (14)
H23A	0.3730	0.7956	0.4649	0.031*
C24	0.2339 (5)	0.9427 (3)	0.52001 (17)	0.0185 (13)
C25	0.1877 (5)	0.8926 (4)	0.55286 (19)	0.0293 (15)
H25A	0.1502	0.8425	0.5458	0.035*
C26	0.1973 (6)	0.9165 (5)	0.5950 (2)	0.0417 (18)
H26A	0.1645	0.8833	0.6170	0.050*
C27	0.2541 (6)	0.9886 (4)	0.6059 (2)	0.0377 (18)
H27A	0.2600	1.0046	0.6352	0.045*
C28	0.3021 (5)	1.0369 (4)	0.57395 (18)	0.0283 (14)
H28A	0.3430	1.0855	0.5813	0.034*
C29	0.2906 (5)	1.0145 (4)	0.53135 (19)	0.0236 (14)
H29A	0.3221	1.0487	0.5095	0.028*
C30	0.0494 (4)	0.9583 (4)	0.45903 (16)	0.0170 (12)
C31	0.0073 (5)	1.0170 (4)	0.48745 (18)	0.0243 (14)
H31A	0.0556	1.0338	0.5109	0.029*
C32	−0.1039 (5)	1.0510 (4)	0.4820 (2)	0.0292 (16)
H32A	−0.1317	1.0907	0.5018	0.035*
C33	−0.1751 (5)	1.0276 (4)	0.44788 (19)	0.0293 (14)
H33A	−0.2513	1.0513	0.4440	0.035*
C34	−0.1343 (5)	0.9697 (4)	0.41967 (19)	0.0321 (15)
H34A	−0.1825	0.9536	0.3961	0.039*
C35	−0.0237 (5)	0.9346 (4)	0.42521 (18)	0.0222 (14)
H35A	0.0026	0.8939	0.4057	0.027*
C36	0.3880 (5)	1.0678 (4)	0.31492 (17)	0.0168 (13)
C37	0.3671 (4)	1.1508 (4)	0.31238 (18)	0.0227 (14)
H37A	0.3964	1.1858	0.3342	0.027*
C38	0.3035 (5)	1.1832 (4)	0.2782 (2)	0.0351 (17)
H38A	0.2898	1.2402	0.2767	0.042*
C39	0.2600 (6)	1.1325 (5)	0.2462 (2)	0.0364 (17)
H39A	0.2165	1.1546	0.2228	0.044*
C40	0.2805 (5)	1.0496 (4)	0.24870 (19)	0.0304 (16)
H40A	0.2516	1.0146	0.2267	0.036*
C41	0.3427 (5)	1.0176 (4)	0.28306 (17)	0.0245 (14)
H41A	0.3546	0.9604	0.2849	0.029*
C42	0.5453 (5)	1.1094 (3)	0.38305 (17)	0.0159 (12)
C43	0.5069 (5)	1.1491 (4)	0.41998 (18)	0.0227 (14)
H43A	0.4395	1.1294	0.4351	0.027*
C44	0.5664 (5)	1.2172 (4)	0.4348 (2)	0.0304 (16)
H44A	0.5390	1.2442	0.4599	0.036*
C45	0.6653 (5)	1.2462 (4)	0.4134 (2)	0.0314 (14)
H45A	0.7071	1.2922	0.4241	0.038*
C46	0.7027 (5)	1.2079 (4)	0.3764 (2)	0.0304 (16)
H46A	0.7700	1.2280	0.3614	0.036*
C47	0.6437 (5)	1.1410 (4)	0.36124 (18)	0.0220 (14)
H47A	0.6699	1.1156	0.3355	0.026*
C48	0.5722 (4)	0.9546 (4)	0.33932 (17)	0.0181 (13)
C49	0.6155 (5)	0.9647 (4)	0.29755 (18)	0.0257 (13)
H49A	0.5863	1.0077	0.2801	0.031*
C50	0.7003 (5)	0.9124 (4)	0.2818 (2)	0.0320 (16)
H50A	0.7295	0.9196	0.2534	0.038*
C51	0.7431 (5)	0.8503 (4)	0.3064 (2)	0.0285 (15)
H51A	0.8021	0.8148	0.2952	0.034*
C52	0.7008 (5)	0.8388 (4)	0.3479 (2)	0.0259 (15)
H52A	0.7301	0.7953	0.3650	0.031*
C53	0.6160 (5)	0.8908 (4)	0.36398 (19)	0.0223 (14)
H53A	0.5870	0.8829	0.3923	0.027*
P3	0.04207 (14)	0.39566 (10)	0.31838 (5)	0.0232 (4)
F1	−0.0651 (3)	0.4502 (2)	0.30243 (13)	0.0439 (10)
F2	−0.0473 (3)	0.3301 (2)	0.33670 (13)	0.0457 (11)
F3	0.0451 (3)	0.3494 (2)	0.27321 (12)	0.0430 (10)
F4	0.1341 (3)	0.4618 (3)	0.30074 (12)	0.0460 (10)
F5	0.0423 (3)	0.4412 (2)	0.36370 (11)	0.0403 (10)
F6	0.1518 (3)	0.3408 (2)	0.33421 (12)	0.0435 (10)
Cl2	0.4768 (3)	0.35412 (15)	0.35456 (11)	0.1039 (10)
Cl3	0.3769 (2)	0.48557 (18)	0.40295 (7)	0.0862 (8)
Cl4	0.4627 (2)	0.51171 (13)	0.31834 (6)	0.0663 (6)
C54	0.3937 (6)	0.4421 (4)	0.3519 (2)	0.0364 (17)
H54A	0.3133	0.4289	0.3401	0.044*
Cl5	0.23776 (16)	0.25871 (15)	0.45352 (8)	0.0708 (7)
Cl6	−0.01617 (14)	0.25246 (11)	0.44399 (6)	0.0420 (4)
Cl7	0.09639 (14)	0.40164 (10)	0.47042 (5)	0.0331 (4)
C55	0.1110 (5)	0.3136 (4)	0.4386 (2)	0.0331 (16)
H55A	0.1190	0.3303	0.4078	0.040*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd1	0.01091 (19)	0.0142 (2)	0.01251 (18)	−0.00038 (19)	−0.00128 (17)	0.00038 (18)
Fe1	0.0189 (4)	0.0177 (5)	0.0190 (4)	0.0020 (4)	−0.0011 (3)	−0.0042 (4)
Cl1	0.0177 (7)	0.0258 (8)	0.0165 (6)	0.0011 (7)	−0.0054 (5)	0.0020 (6)
S1	0.0185 (8)	0.0246 (9)	0.0429 (10)	−0.0025 (7)	0.0030 (7)	−0.0020 (8)
P1	0.0159 (8)	0.0190 (9)	0.0138 (7)	−0.0016 (6)	0.0015 (6)	0.0000 (6)
P2	0.0132 (7)	0.0133 (8)	0.0151 (7)	0.0003 (6)	−0.0004 (5)	0.0003 (6)
N1	0.011 (2)	0.014 (2)	0.017 (2)	0.004 (2)	−0.004 (2)	−0.0015 (18)
N2	0.015 (2)	0.010 (3)	0.014 (2)	0.0006 (19)	−0.0003 (17)	−0.0033 (19)
C1	0.015 (3)	0.007 (3)	0.013 (2)	−0.001 (2)	0.0049 (19)	−0.003 (2)
C2	0.022 (3)	0.010 (3)	0.028 (3)	0.001 (3)	0.000 (3)	−0.004 (2)
C3	0.042 (8)	0.023 (6)	0.038 (7)	0.008 (5)	−0.012 (6)	0.005 (5)
C4	0.024 (3)	0.024 (4)	0.038 (4)	0.008 (3)	−0.010 (3)	0.004 (3)
C2A	0.022 (3)	0.010 (3)	0.028 (3)	0.001 (3)	0.000 (3)	−0.004 (2)
C4A	0.024 (3)	0.024 (4)	0.038 (4)	0.008 (3)	−0.010 (3)	0.004 (3)
C5	0.014 (3)	0.019 (3)	0.017 (3)	−0.001 (2)	−0.003 (2)	−0.001 (2)
C6	0.015 (3)	0.021 (3)	0.018 (3)	−0.004 (3)	−0.004 (2)	0.002 (3)
C7	0.017 (3)	0.016 (3)	0.021 (3)	0.000 (3)	−0.002 (2)	−0.002 (2)
C8	0.014 (3)	0.014 (3)	0.017 (3)	0.005 (2)	−0.003 (2)	−0.005 (2)
C9	0.020 (3)	0.017 (3)	0.021 (3)	0.000 (3)	−0.004 (3)	−0.003 (2)
C10	0.015 (3)	0.020 (3)	0.028 (3)	0.005 (2)	−0.002 (2)	−0.002 (3)
C11	0.027 (3)	0.015 (3)	0.024 (3)	0.003 (3)	−0.001 (3)	0.001 (2)
C12	0.035 (4)	0.037 (4)	0.018 (3)	0.004 (3)	−0.009 (3)	−0.009 (3)
C13	0.044 (4)	0.026 (4)	0.018 (3)	0.003 (3)	0.003 (3)	0.000 (3)
C14	0.032 (4)	0.038 (4)	0.025 (4)	0.003 (3)	0.013 (3)	0.001 (3)
C15	0.034 (4)	0.031 (4)	0.025 (4)	0.015 (3)	0.005 (3)	−0.003 (3)
C16	0.031 (4)	0.024 (4)	0.022 (3)	0.006 (3)	0.001 (3)	−0.012 (3)
C17	0.032 (4)	0.028 (4)	0.105 (7)	−0.013 (3)	0.001 (4)	0.006 (4)
C18	0.026 (4)	0.017 (3)	0.013 (3)	−0.002 (3)	0.004 (2)	0.001 (2)
C19	0.023 (3)	0.030 (4)	0.025 (3)	−0.004 (3)	0.007 (3)	0.005 (3)
C20	0.041 (4)	0.027 (4)	0.032 (4)	−0.013 (3)	0.010 (3)	0.008 (3)
C21	0.051 (5)	0.014 (4)	0.038 (4)	−0.006 (3)	0.004 (3)	0.004 (3)
C22	0.030 (4)	0.026 (4)	0.034 (4)	0.007 (3)	0.003 (3)	0.002 (3)
C23	0.025 (3)	0.022 (4)	0.030 (3)	0.000 (3)	0.000 (3)	0.004 (3)
C24	0.013 (3)	0.023 (4)	0.019 (3)	0.000 (2)	0.001 (2)	0.000 (2)
C25	0.034 (4)	0.033 (4)	0.021 (3)	−0.006 (3)	−0.002 (3)	−0.001 (3)
C26	0.052 (5)	0.055 (5)	0.018 (4)	−0.010 (4)	−0.001 (3)	0.004 (3)
C27	0.039 (4)	0.055 (5)	0.019 (3)	0.009 (3)	−0.008 (3)	−0.009 (3)
C28	0.024 (3)	0.031 (4)	0.029 (3)	0.004 (3)	−0.008 (2)	−0.011 (3)
C29	0.018 (3)	0.027 (4)	0.026 (3)	0.001 (3)	0.002 (2)	−0.001 (3)
C30	0.014 (3)	0.020 (3)	0.017 (3)	−0.001 (3)	0.002 (2)	0.004 (3)
C31	0.018 (3)	0.033 (4)	0.022 (3)	−0.002 (3)	−0.004 (2)	−0.002 (3)
C32	0.023 (3)	0.035 (4)	0.030 (4)	0.011 (3)	0.007 (3)	0.001 (3)
C33	0.012 (3)	0.039 (4)	0.037 (3)	0.003 (3)	0.003 (3)	0.009 (3)
C34	0.019 (3)	0.047 (4)	0.031 (4)	−0.006 (3)	−0.006 (2)	0.004 (4)
C35	0.016 (3)	0.026 (4)	0.025 (3)	−0.006 (3)	0.008 (2)	−0.001 (3)
C36	0.013 (3)	0.023 (4)	0.014 (3)	−0.001 (2)	0.002 (2)	0.001 (2)
C37	0.018 (3)	0.028 (4)	0.022 (3)	0.001 (3)	−0.003 (2)	0.004 (3)
C38	0.034 (4)	0.036 (4)	0.036 (4)	0.009 (3)	0.000 (3)	0.014 (3)
C39	0.030 (4)	0.052 (5)	0.027 (4)	0.003 (3)	−0.009 (3)	0.010 (3)
C40	0.032 (4)	0.040 (5)	0.019 (3)	−0.005 (3)	−0.006 (3)	−0.001 (3)
C41	0.023 (3)	0.029 (4)	0.021 (3)	−0.004 (3)	−0.001 (3)	0.003 (3)
C42	0.015 (3)	0.011 (3)	0.021 (3)	0.000 (2)	−0.007 (2)	0.000 (2)
C43	0.028 (3)	0.020 (3)	0.020 (3)	−0.002 (3)	−0.001 (3)	0.002 (3)
C44	0.040 (4)	0.025 (4)	0.026 (4)	0.002 (3)	−0.004 (3)	−0.006 (3)
C45	0.031 (3)	0.022 (3)	0.042 (4)	−0.009 (3)	−0.018 (4)	−0.001 (3)
C46	0.018 (3)	0.026 (4)	0.047 (4)	−0.008 (3)	−0.002 (3)	0.009 (3)
C47	0.018 (3)	0.026 (4)	0.022 (3)	−0.005 (3)	−0.001 (3)	0.002 (3)
C48	0.013 (3)	0.017 (3)	0.024 (3)	−0.003 (2)	0.001 (2)	−0.002 (3)
C49	0.027 (3)	0.024 (3)	0.026 (3)	0.001 (3)	0.008 (2)	0.005 (3)
C50	0.026 (4)	0.041 (4)	0.029 (4)	0.004 (3)	0.010 (3)	−0.004 (3)
C51	0.022 (3)	0.029 (4)	0.035 (4)	0.003 (3)	0.003 (3)	−0.014 (3)
C52	0.018 (3)	0.024 (4)	0.036 (4)	0.007 (3)	−0.004 (3)	−0.006 (3)
C53	0.017 (3)	0.029 (4)	0.021 (3)	−0.005 (3)	−0.004 (2)	0.001 (3)
P3	0.0225 (8)	0.0243 (10)	0.0228 (8)	0.0017 (7)	−0.0005 (7)	−0.0012 (7)
F1	0.035 (2)	0.039 (3)	0.057 (3)	0.0086 (18)	−0.0135 (19)	0.004 (2)
F2	0.044 (2)	0.032 (2)	0.061 (3)	−0.0056 (19)	0.012 (2)	0.009 (2)
F3	0.056 (3)	0.045 (3)	0.028 (2)	0.000 (2)	−0.0096 (18)	−0.0111 (19)
F4	0.041 (2)	0.047 (3)	0.050 (2)	−0.013 (2)	0.0207 (18)	−0.002 (2)
F5	0.055 (2)	0.039 (3)	0.027 (2)	0.0074 (19)	0.0021 (18)	−0.0083 (17)
F6	0.038 (2)	0.046 (3)	0.046 (2)	0.019 (2)	−0.0145 (19)	−0.011 (2)
Cl2	0.114 (2)	0.0344 (14)	0.163 (3)	0.0246 (14)	−0.023 (2)	0.0040 (17)
Cl3	0.0986 (18)	0.119 (2)	0.0407 (13)	0.0073 (16)	0.0180 (11)	−0.0052 (13)
Cl4	0.0958 (16)	0.0643 (16)	0.0387 (11)	−0.0165 (13)	−0.0048 (11)	0.0144 (10)
C54	0.033 (4)	0.032 (4)	0.044 (4)	0.002 (3)	−0.007 (3)	−0.001 (3)
Cl5	0.0399 (11)	0.0659 (16)	0.107 (2)	0.0233 (11)	−0.0198 (12)	−0.0372 (14)
Cl6	0.0407 (10)	0.0397 (11)	0.0455 (11)	−0.0087 (9)	−0.0010 (8)	−0.0128 (9)
Cl7	0.0367 (9)	0.0280 (10)	0.0346 (10)	−0.0003 (8)	−0.0027 (8)	−0.0059 (7)
C55	0.034 (4)	0.041 (4)	0.025 (4)	0.000 (3)	0.001 (3)	−0.010 (3)

Geometric parameters (Å, º)

Pd1—C1	1.988 (5)	C20—H20A	0.9500
Pd1—Cl1	2.3261 (13)	C21—C22	1.379 (8)
Pd1—P1	2.3416 (15)	C21—H21A	0.9500
Pd1—P2	2.3454 (14)	C22—C23	1.381 (8)
Fe1—C8	2.020 (5)	C22—H22A	0.9500
Fe1—C16	2.025 (6)	C23—H23A	0.9500
Fe1—C9	2.029 (5)	C24—C29	1.386 (8)
Fe1—C10	2.033 (6)	C24—C25	1.412 (8)
Fe1—C12	2.034 (6)	C25—C26	1.372 (8)
Fe1—C11	2.035 (6)	C25—H25A	0.9500
Fe1—C15	2.041 (6)	C26—C27	1.387 (9)
Fe1—C7	2.048 (5)	C26—H26A	0.9500
Fe1—C13	2.061 (6)	C27—C28	1.382 (8)
Fe1—C14	2.064 (6)	C27—H27A	0.9500
S1—C7	1.757 (6)	C28—C29	1.381 (8)
S1—C17	1.795 (7)	C28—H28A	0.9500
P1—C18	1.814 (6)	C29—H29A	0.9500
P1—C24	1.819 (6)	C30—C31	1.391 (8)
P1—C30	1.825 (5)	C30—C35	1.391 (7)
P2—C42	1.813 (5)	C31—C32	1.380 (7)
P2—C36	1.819 (6)	C31—H31A	0.9500
P2—C48	1.828 (6)	C32—C33	1.386 (8)
N1—C1	1.362 (6)	C32—H32A	0.9500
N1—C6	1.403 (6)	C33—C34	1.372 (9)
N1—C8	1.419 (6)	C33—H33A	0.9500
N2—C1	1.335 (6)	C34—C35	1.382 (8)
N2—C5	1.369 (6)	C34—H34A	0.9500
N2—C2	1.459 (7)	C35—H35A	0.9500
N2—C2A	1.459 (7)	C36—C41	1.386 (7)
C2—C3	1.524 (10)	C36—C37	1.387 (8)
C2—H2A	0.9900	C37—C38	1.387 (8)
C2—H2B	0.9900	C37—H37A	0.9500
C3—C4	1.529 (12)	C38—C39	1.387 (9)
C3—H3A	0.9900	C38—H38A	0.9500
C3—H3B	0.9900	C39—C40	1.384 (9)
C4—C5	1.483 (8)	C39—H39A	0.9500
C4—H4A	0.9900	C40—C41	1.382 (8)
C4—H4B	0.9900	C40—H40A	0.9500
C2A—C3A	1.55 (3)	C41—H41A	0.9500
C2A—H2AA	0.9900	C42—C43	1.390 (7)
C2A—H2AB	0.9900	C42—C47	1.398 (7)
C3A—C4A	1.53 (3)	C43—C44	1.382 (8)
C3A—H3AA	0.9900	C43—H43A	0.9500
C3A—H3AB	0.9900	C44—C45	1.381 (8)
C4A—C5	1.483 (8)	C44—H44A	0.9500
C4A—H4AA	0.9900	C45—C46	1.379 (9)
C4A—H4AB	0.9900	C45—H45A	0.9500
C5—C6	1.345 (7)	C46—C47	1.367 (8)
C6—H6A	0.9500	C46—H46A	0.9500
C7—C11	1.427 (8)	C47—H47A	0.9500
C7—C8	1.436 (7)	C48—C53	1.390 (8)
C8—C9	1.412 (7)	C48—C49	1.398 (7)
C9—C10	1.413 (7)	C49—C50	1.374 (8)
C9—H9A	1.0000	C49—H49A	0.9500
C10—C11	1.418 (8)	C50—C51	1.364 (8)
C10—H10A	1.0000	C50—H50A	0.9500
C11—H11A	1.0000	C51—C52	1.388 (8)
C12—C13	1.409 (9)	C51—H51A	0.9500
C12—C16	1.418 (8)	C52—C53	1.375 (8)
C12—H12A	1.0000	C52—H52A	0.9500
C13—C14	1.418 (8)	C53—H53A	0.9500
C13—H13A	1.0000	P3—F2	1.579 (4)
C14—C15	1.425 (9)	P3—F1	1.583 (4)
C14—H14A	1.0000	P3—F5	1.596 (4)
C15—C16	1.406 (8)	P3—F3	1.598 (4)
C15—H15A	1.0000	P3—F4	1.599 (4)
C16—H16A	1.0000	P3—F6	1.606 (4)
C17—H17A	0.9800	Cl2—C54	1.723 (7)
C17—H17B	0.9800	Cl3—C54	1.751 (7)
C17—H17C	0.9800	Cl4—C54	1.733 (7)
C18—C23	1.389 (7)	C54—H54A	1.0000
C18—C19	1.391 (8)	Cl5—C55	1.750 (6)
C19—C20	1.375 (8)	Cl6—C55	1.756 (7)
C19—H19A	0.9500	Cl7—C55	1.760 (6)
C20—C21	1.373 (9)	C55—H55A	1.0000
C1—Pd1—Cl1	173.96 (16)	Fe1—C13—H13A	126.2
C1—Pd1—P1	89.50 (14)	C13—C14—C15	107.7 (6)
Cl1—Pd1—P1	92.08 (5)	C13—C14—Fe1	69.8 (3)
C1—Pd1—P2	90.25 (14)	C15—C14—Fe1	68.8 (4)
Cl1—Pd1—P2	88.65 (5)	C13—C14—H14A	126.2
P1—Pd1—P2	175.39 (6)	C15—C14—H14A	126.2
C8—Fe1—C16	157.8 (2)	Fe1—C14—H14A	126.2
C8—Fe1—C9	40.8 (2)	C16—C15—C14	108.4 (5)
C16—Fe1—C9	159.0 (2)	C16—C15—Fe1	69.2 (3)
C8—Fe1—C10	68.8 (2)	C14—C15—Fe1	70.6 (3)
C16—Fe1—C10	121.8 (2)	C16—C15—H15A	125.8
C9—Fe1—C10	40.7 (2)	C14—C15—H15A	125.8
C8—Fe1—C12	123.2 (2)	Fe1—C15—H15A	125.8
C16—Fe1—C12	40.9 (2)	C15—C16—C12	107.5 (6)
C9—Fe1—C12	159.0 (2)	C15—C16—Fe1	70.4 (3)
C10—Fe1—C12	159.3 (3)	C12—C16—Fe1	69.9 (3)
C8—Fe1—C11	69.3 (2)	C15—C16—H16A	126.2
C16—Fe1—C11	105.1 (3)	C12—C16—H16A	126.2
C9—Fe1—C11	68.9 (2)	Fe1—C16—H16A	126.2
C10—Fe1—C11	40.8 (2)	S1—C17—H17A	109.5
C12—Fe1—C11	123.4 (3)	S1—C17—H17B	109.5
C8—Fe1—C15	161.1 (2)	H17A—C17—H17B	109.5
C16—Fe1—C15	40.4 (2)	S1—C17—H17C	109.5
C9—Fe1—C15	123.6 (2)	H17A—C17—H17C	109.5
C10—Fe1—C15	106.1 (2)	H17B—C17—H17C	109.5
C12—Fe1—C15	67.9 (3)	C23—C18—C19	119.1 (5)
C11—Fe1—C15	119.4 (3)	C23—C18—P1	116.8 (4)
C8—Fe1—C7	41.3 (2)	C19—C18—P1	124.0 (4)
C16—Fe1—C7	120.6 (2)	C20—C19—C18	120.8 (6)
C9—Fe1—C7	68.8 (2)	C20—C19—H19A	119.6
C10—Fe1—C7	68.6 (2)	C18—C19—H19A	119.6
C12—Fe1—C7	108.2 (2)	C21—C20—C19	119.5 (6)
C11—Fe1—C7	40.9 (2)	C21—C20—H20A	120.3
C15—Fe1—C7	155.4 (2)	C19—C20—H20A	120.3
C8—Fe1—C13	109.5 (2)	C20—C21—C22	120.6 (6)
C16—Fe1—C13	68.5 (3)	C20—C21—H21A	119.7
C9—Fe1—C13	123.5 (2)	C22—C21—H21A	119.7
C10—Fe1—C13	157.8 (2)	C21—C22—C23	120.1 (6)
C12—Fe1—C13	40.3 (2)	C21—C22—H22A	119.9
C11—Fe1—C13	161.0 (2)	C23—C22—H22A	119.9
C15—Fe1—C13	68.0 (3)	C22—C23—C18	119.8 (5)
C7—Fe1—C13	125.7 (2)	C22—C23—H23A	120.1
C8—Fe1—C14	125.4 (3)	C18—C23—H23A	120.1
C16—Fe1—C14	68.3 (3)	C29—C24—C25	118.8 (5)
C9—Fe1—C14	108.6 (3)	C29—C24—P1	121.9 (4)
C10—Fe1—C14	121.5 (2)	C25—C24—P1	118.8 (4)
C12—Fe1—C14	67.7 (3)	C26—C25—C24	119.7 (6)
C11—Fe1—C14	155.8 (2)	C26—C25—H25A	120.2
C15—Fe1—C14	40.6 (2)	C24—C25—H25A	120.2
C7—Fe1—C14	162.5 (2)	C25—C26—C27	121.0 (6)
C13—Fe1—C14	40.2 (2)	C25—C26—H26A	119.5
C7—S1—C17	99.3 (3)	C27—C26—H26A	119.5
C18—P1—C24	104.1 (3)	C28—C27—C26	119.5 (6)
C18—P1—C30	108.6 (3)	C28—C27—H27A	120.2
C24—P1—C30	101.6 (2)	C26—C27—H27A	120.2
C18—P1—Pd1	110.76 (18)	C29—C28—C27	120.1 (6)
C24—P1—Pd1	116.59 (18)	C29—C28—H28A	120.0
C30—P1—Pd1	114.26 (18)	C27—C28—H28A	120.0
C42—P2—C36	103.2 (3)	C28—C29—C24	120.9 (6)
C42—P2—C48	105.6 (2)	C28—C29—H29A	119.5
C36—P2—C48	104.6 (3)	C24—C29—H29A	119.5
C42—P2—Pd1	112.85 (19)	C31—C30—C35	118.3 (5)
C36—P2—Pd1	114.75 (18)	C31—C30—P1	120.6 (4)
C48—P2—Pd1	114.77 (19)	C35—C30—P1	121.1 (4)
C1—N1—C6	110.8 (4)	C32—C31—C30	120.7 (5)
C1—N1—C8	124.7 (4)	C32—C31—H31A	119.6
C6—N1—C8	124.3 (4)	C30—C31—H31A	119.6
C1—N2—C5	112.7 (4)	C31—C32—C33	120.3 (6)
C1—N2—C2	134.2 (4)	C31—C32—H32A	119.8
C5—N2—C2	113.0 (4)	C33—C32—H32A	119.8
C1—N2—C2A	134.2 (4)	C34—C33—C32	119.3 (5)
C5—N2—C2A	113.0 (4)	C34—C33—H33A	120.3
N2—C1—N1	103.8 (4)	C32—C33—H33A	120.3
N2—C1—Pd1	129.0 (4)	C33—C34—C35	120.7 (6)
N1—C1—Pd1	127.1 (4)	C33—C34—H34A	119.7
N2—C2—C3	102.3 (5)	C35—C34—H34A	119.7
N2—C2—H2A	111.3	C34—C35—C30	120.7 (6)
C3—C2—H2A	111.3	C34—C35—H35A	119.7
N2—C2—H2B	111.3	C30—C35—H35A	119.7
C3—C2—H2B	111.3	C41—C36—C37	118.8 (5)
H2A—C2—H2B	109.2	C41—C36—P2	120.4 (4)
C2—C3—C4	107.3 (7)	C37—C36—P2	120.6 (4)
C2—C3—H3A	110.3	C36—C37—C38	120.6 (6)
C4—C3—H3A	110.3	C36—C37—H37A	119.7
C2—C3—H3B	110.3	C38—C37—H37A	119.7
C4—C3—H3B	110.3	C39—C38—C37	120.1 (6)
H3A—C3—H3B	108.5	C39—C38—H38A	119.9
C5—C4—C3	102.7 (6)	C37—C38—H38A	119.9
C5—C4—H4A	111.2	C40—C39—C38	119.5 (6)
C3—C4—H4A	111.2	C40—C39—H39A	120.3
C5—C4—H4B	111.2	C38—C39—H39A	120.3
C3—C4—H4B	111.2	C41—C40—C39	120.1 (6)
H4A—C4—H4B	109.1	C41—C40—H40A	119.9
N2—C2A—C3A	103.4 (14)	C39—C40—H40A	119.9
N2—C2A—H2AA	111.1	C40—C41—C36	120.9 (6)
C3A—C2A—H2AA	111.1	C40—C41—H41A	119.6
N2—C2A—H2AB	111.1	C36—C41—H41A	119.6
C3A—C2A—H2AB	111.1	C43—C42—C47	118.3 (5)
H2AA—C2A—H2AB	109.0	C43—C42—P2	120.3 (4)
C4A—C3A—C2A	106 (2)	C47—C42—P2	121.3 (4)
C4A—C3A—H3AA	110.6	C44—C43—C42	120.3 (6)
C2A—C3A—H3AA	110.6	C44—C43—H43A	119.8
C4A—C3A—H3AB	110.6	C42—C43—H43A	119.8
C2A—C3A—H3AB	110.6	C45—C44—C43	120.5 (6)
H3AA—C3A—H3AB	108.7	C45—C44—H44A	119.7
C5—C4A—C3A	103.9 (13)	C43—C44—H44A	119.7
C5—C4A—H4AA	111.0	C46—C45—C44	119.4 (6)
C3A—C4A—H4AA	111.0	C46—C45—H45A	120.3
C5—C4A—H4AB	111.0	C44—C45—H45A	120.3
C3A—C4A—H4AB	111.0	C47—C46—C45	120.5 (6)
H4AA—C4A—H4AB	109.0	C47—C46—H46A	119.7
C6—C5—N2	106.9 (5)	C45—C46—H46A	119.7
C6—C5—C4	142.6 (5)	C46—C47—C42	120.9 (6)
N2—C5—C4	110.5 (5)	C46—C47—H47A	119.5
C6—C5—C4A	142.6 (5)	C42—C47—H47A	119.5
N2—C5—C4A	110.5 (5)	C53—C48—C49	118.7 (5)
C5—C6—N1	105.7 (5)	C53—C48—P2	120.3 (4)
C5—C6—H6A	127.2	C49—C48—P2	121.1 (5)
N1—C6—H6A	127.2	C50—C49—C48	119.9 (6)
C11—C7—C8	107.3 (5)	C50—C49—H49A	120.0
C11—C7—S1	127.9 (5)	C48—C49—H49A	120.0
C8—C7—S1	124.6 (4)	C51—C50—C49	120.9 (6)
C11—C7—Fe1	69.1 (3)	C51—C50—H50A	119.5
C8—C7—Fe1	68.3 (3)	C49—C50—H50A	119.5
S1—C7—Fe1	130.6 (3)	C50—C51—C52	120.1 (6)
C9—C8—N1	126.1 (5)	C50—C51—H51A	119.9
C9—C8—C7	108.0 (5)	C52—C51—H51A	119.9
N1—C8—C7	125.6 (5)	C53—C52—C51	119.5 (6)
C9—C8—Fe1	69.9 (3)	C53—C52—H52A	120.2
N1—C8—Fe1	130.6 (4)	C51—C52—H52A	120.2
C7—C8—Fe1	70.4 (3)	C52—C53—C48	120.9 (6)
C8—C9—C10	108.3 (5)	C52—C53—H53A	119.6
C8—C9—Fe1	69.3 (3)	C48—C53—H53A	119.6
C10—C9—Fe1	69.8 (3)	F2—P3—F1	90.8 (2)
C8—C9—H9A	125.9	F2—P3—F5	90.1 (2)
C10—C9—H9A	125.9	F1—P3—F5	90.8 (2)
Fe1—C9—H9A	125.9	F2—P3—F3	90.4 (2)
C9—C10—C11	108.5 (5)	F1—P3—F3	90.6 (2)
C9—C10—Fe1	69.5 (3)	F5—P3—F3	178.6 (2)
C11—C10—Fe1	69.7 (3)	F2—P3—F4	178.8 (2)
C9—C10—H10A	125.7	F1—P3—F4	90.1 (2)
C11—C10—H10A	125.7	F5—P3—F4	89.1 (2)
Fe1—C10—H10A	125.7	F3—P3—F4	90.4 (2)
C10—C11—C7	107.8 (5)	F2—P3—F6	89.8 (2)
C10—C11—Fe1	69.5 (3)	F1—P3—F6	179.4 (3)
C7—C11—Fe1	70.0 (3)	F5—P3—F6	89.4 (2)
C10—C11—H11A	126.1	F3—P3—F6	89.2 (2)
C7—C11—H11A	126.1	F4—P3—F6	89.3 (2)
Fe1—C11—H11A	126.1	Cl2—C54—Cl4	109.8 (4)
C13—C12—C16	108.8 (6)	Cl2—C54—Cl3	110.9 (4)
C13—C12—Fe1	70.9 (3)	Cl4—C54—Cl3	109.0 (4)
C16—C12—Fe1	69.2 (3)	Cl2—C54—H54A	109.0
C13—C12—H12A	125.6	Cl4—C54—H54A	109.0
C16—C12—H12A	125.6	Cl3—C54—H54A	109.0
Fe1—C12—H12A	125.6	Cl5—C55—Cl6	110.1 (4)
C12—C13—C14	107.7 (6)	Cl5—C55—Cl7	110.5 (3)
C12—C13—Fe1	68.8 (3)	Cl6—C55—Cl7	109.9 (3)
C14—C13—Fe1	70.0 (4)	Cl5—C55—H55A	108.8
C12—C13—H13A	126.2	Cl6—C55—H55A	108.8
C14—C13—H13A	126.2	Cl7—C55—H55A	108.8
C5—N2—C1—N1	−0.4 (6)	C30—P1—C18—C23	177.5 (4)
C2—N2—C1—N1	176.1 (5)	Pd1—P1—C18—C23	51.2 (5)
C2A—N2—C1—N1	176.1 (5)	C24—P1—C18—C19	101.6 (5)
C5—N2—C1—Pd1	177.4 (4)	C30—P1—C18—C19	−6.1 (6)
C2—N2—C1—Pd1	−6.0 (8)	Pd1—P1—C18—C19	−132.3 (4)
C2A—N2—C1—Pd1	−6.0 (8)	C23—C18—C19—C20	0.2 (9)
C6—N1—C1—N2	0.9 (6)	P1—C18—C19—C20	−176.2 (5)
C8—N1—C1—N2	−175.5 (4)	C18—C19—C20—C21	1.2 (10)
C6—N1—C1—Pd1	−177.0 (4)	C19—C20—C21—C22	−1.0 (10)
C8—N1—C1—Pd1	6.6 (7)	C20—C21—C22—C23	−0.6 (10)
C1—N2—C2—C3	169.7 (10)	C21—C22—C23—C18	2.0 (10)
C5—N2—C2—C3	−13.8 (10)	C19—C18—C23—C22	−1.8 (9)
N2—C2—C3—C4	20.0 (15)	P1—C18—C23—C22	174.8 (5)
C2—C3—C4—C5	−19.1 (15)	C18—P1—C24—C29	154.7 (5)
C1—N2—C2A—C3A	−166.8 (18)	C30—P1—C24—C29	−92.5 (5)
C5—N2—C2A—C3A	9.7 (19)	Pd1—P1—C24—C29	32.4 (5)
N2—C2A—C3A—C4A	−17 (3)	C18—P1—C24—C25	−33.7 (5)
C2A—C3A—C4A—C5	18 (3)	C30—P1—C24—C25	79.2 (5)
C1—N2—C5—C6	−0.3 (6)	Pd1—P1—C24—C25	−156.0 (4)
C2—N2—C5—C6	−177.6 (5)	C29—C24—C25—C26	1.5 (9)
C2A—N2—C5—C6	−177.6 (5)	P1—C24—C25—C26	−170.4 (5)
C1—N2—C5—C4	179.2 (5)	C24—C25—C26—C27	−1.5 (10)
C2—N2—C5—C4	1.9 (6)	C25—C26—C27—C28	−0.2 (10)
C1—N2—C5—C4A	179.2 (5)	C26—C27—C28—C29	1.7 (9)
C2A—N2—C5—C4A	1.9 (6)	C27—C28—C29—C24	−1.6 (9)
C3—C4—C5—C6	−170.0 (11)	C25—C24—C29—C28	0.0 (8)
C3—C4—C5—N2	10.9 (11)	P1—C24—C29—C28	171.7 (4)
C3A—C4A—C5—C6	166 (2)	C18—P1—C30—C31	129.8 (5)
C3A—C4A—C5—N2	−12.7 (19)	C24—P1—C30—C31	20.5 (5)
N2—C5—C6—N1	0.8 (6)	Pd1—P1—C30—C31	−106.0 (4)
C4—C5—C6—N1	−178.3 (7)	C18—P1—C30—C35	−53.8 (5)
C4A—C5—C6—N1	−178.3 (7)	C24—P1—C30—C35	−163.1 (5)
C1—N1—C6—C5	−1.1 (6)	Pd1—P1—C30—C35	70.4 (5)
C8—N1—C6—C5	175.3 (5)	C35—C30—C31—C32	−0.3 (9)
C17—S1—C7—C11	−11.5 (6)	P1—C30—C31—C32	176.2 (4)
C17—S1—C7—C8	172.7 (5)	C30—C31—C32—C33	−0.5 (9)
C17—S1—C7—Fe1	82.6 (5)	C31—C32—C33—C34	0.5 (9)
C1—N1—C8—C9	−43.9 (8)	C32—C33—C34—C35	0.3 (9)
C6—N1—C8—C9	140.2 (6)	C33—C34—C35—C30	−1.2 (9)
C1—N1—C8—C7	128.4 (6)	C31—C30—C35—C34	1.2 (8)
C6—N1—C8—C7	−47.5 (8)	P1—C30—C35—C34	−175.3 (4)
C1—N1—C8—Fe1	−137.7 (5)	C42—P2—C36—C41	161.6 (5)
C6—N1—C8—Fe1	46.4 (7)	C48—P2—C36—C41	51.4 (5)
C11—C7—C8—C9	−1.8 (6)	Pd1—P2—C36—C41	−75.2 (5)
S1—C7—C8—C9	174.7 (4)	C42—P2—C36—C37	−24.1 (5)
Fe1—C7—C8—C9	−60.0 (4)	C48—P2—C36—C37	−134.3 (4)
C11—C7—C8—N1	−175.3 (5)	Pd1—P2—C36—C37	99.1 (4)
S1—C7—C8—N1	1.2 (8)	C41—C36—C37—C38	−1.0 (8)
Fe1—C7—C8—N1	126.5 (5)	P2—C36—C37—C38	−175.4 (4)
C11—C7—C8—Fe1	58.2 (4)	C36—C37—C38—C39	0.2 (9)
S1—C7—C8—Fe1	−125.2 (4)	C37—C38—C39—C40	0.0 (10)
N1—C8—C9—C10	174.7 (5)	C38—C39—C40—C41	0.7 (10)
C7—C8—C9—C10	1.2 (6)	C39—C40—C41—C36	−1.6 (9)
Fe1—C8—C9—C10	−59.1 (4)	C37—C36—C41—C40	1.7 (8)
N1—C8—C9—Fe1	−126.2 (5)	P2—C36—C41—C40	176.1 (4)
C7—C8—C9—Fe1	60.3 (4)	C36—P2—C42—C43	105.2 (5)
C8—C9—C10—C11	−0.1 (7)	C48—P2—C42—C43	−145.3 (4)
Fe1—C9—C10—C11	−58.9 (4)	Pd1—P2—C42—C43	−19.2 (5)
C8—C9—C10—Fe1	58.8 (4)	C36—P2—C42—C47	−69.5 (5)
C9—C10—C11—C7	−1.0 (7)	C48—P2—C42—C47	40.0 (5)
Fe1—C10—C11—C7	−59.8 (4)	Pd1—P2—C42—C47	166.1 (4)
C9—C10—C11—Fe1	58.8 (4)	C47—C42—C43—C44	−1.1 (8)
C8—C7—C11—C10	1.8 (6)	P2—C42—C43—C44	−175.9 (4)
S1—C7—C11—C10	−174.6 (4)	C42—C43—C44—C45	−0.6 (9)
Fe1—C7—C11—C10	59.5 (4)	C43—C44—C45—C46	1.6 (9)
C8—C7—C11—Fe1	−57.7 (4)	C44—C45—C46—C47	−0.9 (9)
S1—C7—C11—Fe1	125.9 (4)	C45—C46—C47—C42	−0.8 (9)
C16—C12—C13—C14	0.5 (7)	C43—C42—C47—C46	1.8 (8)
Fe1—C12—C13—C14	59.5 (4)	P2—C42—C47—C46	176.6 (4)
C16—C12—C13—Fe1	−59.1 (4)	C42—P2—C48—C53	94.1 (5)
C12—C13—C14—C15	−0.2 (7)	C36—P2—C48—C53	−157.4 (4)
Fe1—C13—C14—C15	58.6 (4)	Pd1—P2—C48—C53	−30.8 (5)
C12—C13—C14—Fe1	−58.8 (4)	C42—P2—C48—C49	−85.2 (5)
C13—C14—C15—C16	−0.2 (7)	C36—P2—C48—C49	23.3 (5)
Fe1—C14—C15—C16	59.0 (4)	Pd1—P2—C48—C49	149.9 (4)
C13—C14—C15—Fe1	−59.2 (4)	C53—C48—C49—C50	−0.5 (8)
C14—C15—C16—C12	0.4 (7)	P2—C48—C49—C50	178.8 (5)
Fe1—C15—C16—C12	60.3 (4)	C48—C49—C50—C51	0.1 (9)
C14—C15—C16—Fe1	−59.9 (4)	C49—C50—C51—C52	0.3 (9)
C13—C12—C16—C15	−0.6 (7)	C50—C51—C52—C53	−0.4 (9)
Fe1—C12—C16—C15	−60.6 (4)	C51—C52—C53—C48	0.0 (8)
C13—C12—C16—Fe1	60.1 (4)	C49—C48—C53—C52	0.5 (8)
C24—P1—C18—C23	−74.8 (5)	P2—C48—C53—C52	−178.8 (4)

Hydrogen-bond geometry (Å, º)

Cg1, Cg2 abd Cg3 are the centroids of the C30–C35, C36–C41 and N1/C1/N2/C5/C6 rings, respectively.

D—H···A	D—H	H···A	D···A	D—H···A
C6—H6A···F3^i	0.95	2.40	3.297 (6)	158
C40—H40A···F1^i	0.95	2.52	3.327 (7)	143
C50—H50A···F4^ii	0.95	2.38	3.275 (7)	156
C54—H54A···F4	1.00	2.42	3.342 (7)	153
C54—H54A···F6	1.00	2.33	3.237 (7)	150
C55—H55A···F5	1.00	2.44	3.228 (7)	135
C55—H55A···F6	1.00	2.33	3.311 (7)	168
C2—H2B···Cg1	0.99	2.88	3.682 (6)	139
C15—H15A···Cg2^iii	1.00	2.93	3.762 (7)	141
C35—H35A···Cg3	0.95	2.67	3.148 (6)	111

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