Co-crystal structure, Hirshfeld surface analysis and DFT studies of 3,4-ethyl­ene­dioxy­thio­phene solvated bis­[1,3-bis­(penta­fluoro­phen­yl)propane-1,3-dionato]copper(II)

The title complex, Cu(L)₂ or [Cu(C₁₅HF₁₀O₂)₂], comprising one copper ion and two fully fluorinated ligands (L⁻), was crystallized with 3,4-ethyl­ene­dioxy­thio­phene (EDOT, C₆H₆O₂S) as a guest mol­ecule to give in a di­chloro­methane solution a unique co-crystal, Cu(L)₂·3C₆H₆O₂S.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in solvent or counterion
• R factor = 0.049
• wR factor = 0.106
• Data-to-parameter ratio = 10.2

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level A
PLAT214_ALERT_2_A Atom O7B       (Anion/Solvent) ADP max/min Ratio        7.3 prolat

Author Response: The value of SQRT main axis ADP ratio is tested for the main residue, and the large value for O7B is observed because of the minor components of the two static disorders of solvated EDOT-2A.

PLAT411_ALERT_2_A Short Inter H...H Contact  H46      ..H42C     .       1.78 Ang.
                                                1-x,1-y,1-z  =      3_666 Check

Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.9 Note
PLAT411_ALERT_2_C Short Inter H...H Contact  H46      ..H42D     .       2.06 Ang.
                                                1-x,1-y,1-z  =      3_666 Check

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         18 Report
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      17.53 Why ?
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          2 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          2 Report
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note
PLAT398_ALERT_2_G Deviating  C-O-C    Angle From 120 for O8B            106.7 Degree
PLAT432_ALERT_2_G Short Inter X...Y Contact  C46      ..C42B             3.03 Ang.
                                                1-x,1-y,1-z  =      3_666 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Cu1       (II)      .       2.15 Info
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        236 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note

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

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

---

Computing details

Data collection: APEX3 (Bruker, 2018); cell refinement: APEX3 (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: shelXle (Hübschle et al., 2011).

Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II) 3,4-ethylenedioxythiophene trisolvate

Crystal data

[Cu(C15HF10O2)2]·3(C6H6O2S)	F(000) = 2580
Mr = 1296.36	Dx = 1.814 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 7.7343 (3) Å	Cell parameters from 9808 reflections
b = 46.8973 (16) Å	θ = 2.6–26.4°
c = 13.2580 (5) Å	µ = 0.73 mm^−1
β = 99.211 (1)°	T = 100 K
V = 4746.9 (3) Å^3	Prismatic, green
Z = 4	0.17 × 0.17 × 0.11 mm

Data collection

Bruker D8 Goniometer diffractometer	7663 reflections with I > 2σ(I)
Detector resolution: 7.3910 pixels mm^-1	Rint = 0.042
φ and ω scans	θmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2018)	h = −9→9
Tmin = 0.88, Tmax = 0.93	k = −55→55
54634 measured reflections	l = −15→15
8367 independent reflections

Refinement

Refinement on F^2	236 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.049	H-atom parameters constrained
wR(F^2) = 0.106	w = 1/[σ^2(Fo^2) + (0.0217P)^2 + 17.5257P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
8367 reflections	Δρmax = 1.74 e Å^−3
821 parameters	Δρmin = −1.69 e Å^−3

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)
C1	0.7594 (4)	0.57893 (7)	0.7738 (3)	0.0197 (7)
C2	0.7513 (5)	0.56890 (7)	0.8708 (3)	0.0239 (7)
C3	0.5906 (5)	0.56378 (7)	0.8994 (2)	0.0230 (7)
C4	0.4391 (4)	0.56870 (7)	0.8317 (3)	0.0202 (7)
C5	0.4504 (4)	0.57829 (6)	0.7348 (2)	0.0161 (6)
C6	0.6098 (4)	0.58382 (6)	0.7030 (2)	0.0147 (6)
C7	0.6196 (4)	0.59398 (6)	0.5964 (2)	0.0147 (6)
C8	0.5525 (4)	0.57585 (7)	0.5164 (2)	0.0167 (6)
H8	0.504456	0.558107	0.532651	0.020*
C9	0.5522 (4)	0.58236 (6)	0.4136 (2)	0.0161 (6)
C10	0.4813 (4)	0.56082 (7)	0.3334 (2)	0.0181 (7)
C11	0.3819 (5)	0.56923 (7)	0.2409 (3)	0.0223 (7)
C12	0.3197 (5)	0.55012 (8)	0.1642 (3)	0.0263 (8)
C13	0.3578 (5)	0.52165 (8)	0.1781 (3)	0.0289 (8)
C14	0.4521 (5)	0.51230 (7)	0.2688 (3)	0.0270 (8)
C15	0.5126 (4)	0.53170 (7)	0.3443 (3)	0.0215 (7)
C16	0.5439 (4)	0.69479 (7)	0.1554 (3)	0.0211 (7)
C17	0.5208 (5)	0.70298 (8)	0.0544 (3)	0.0244 (7)
C18	0.6640 (5)	0.71125 (8)	0.0115 (3)	0.0265 (8)
C19	0.8283 (5)	0.71115 (7)	0.0703 (3)	0.0234 (7)
C20	0.8482 (4)	0.70269 (7)	0.1712 (2)	0.0194 (7)
C21	0.7071 (4)	0.69421 (6)	0.2165 (2)	0.0177 (7)
C22	0.7309 (4)	0.68348 (7)	0.3249 (2)	0.0178 (7)
C23	0.8210 (4)	0.70030 (7)	0.4022 (2)	0.0201 (7)
H23	0.868645	0.717911	0.384186	0.024*
C24	0.8448 (4)	0.69249 (7)	0.5051 (2)	0.0173 (7)
C25	0.9650 (4)	0.71009 (6)	0.5807 (2)	0.0171 (7)
C26	0.9238 (4)	0.71685 (7)	0.6765 (3)	0.0203 (7)
C27	1.0395 (5)	0.73123 (7)	0.7492 (2)	0.0217 (7)
C28	1.2028 (5)	0.73887 (7)	0.7288 (3)	0.0242 (8)
C29	1.2486 (4)	0.73251 (7)	0.6353 (3)	0.0215 (7)
C30	1.1306 (4)	0.71850 (7)	0.5624 (2)	0.0185 (7)
Cu1	0.68190 (5)	0.63872 (2)	0.46222 (3)	0.01411 (10)
F1	0.9178 (2)	0.58323 (5)	0.74715 (16)	0.0310 (5)
F2	0.8979 (3)	0.56388 (5)	0.93711 (16)	0.0374 (5)
F3	0.5815 (3)	0.55400 (5)	0.99358 (14)	0.0313 (5)
F4	0.2828 (3)	0.56383 (5)	0.85960 (15)	0.0323 (5)
F5	0.3000 (2)	0.58185 (4)	0.66859 (14)	0.0241 (4)
F6	0.3354 (3)	0.59659 (4)	0.22499 (15)	0.0325 (5)
F7	0.2237 (3)	0.55922 (5)	0.07760 (15)	0.0357 (5)
F8	0.3024 (3)	0.50278 (5)	0.10381 (17)	0.0414 (6)
F9	0.4876 (3)	0.48451 (4)	0.28398 (18)	0.0411 (6)
F10	0.6066 (3)	0.52110 (4)	0.43069 (15)	0.0271 (5)
F11	0.4006 (3)	0.68757 (5)	0.19509 (15)	0.0315 (5)
F12	0.3608 (3)	0.70347 (5)	−0.00156 (16)	0.0382 (5)
F13	0.6433 (3)	0.71930 (6)	−0.08624 (16)	0.0436 (6)
F14	0.9691 (3)	0.71899 (5)	0.02976 (16)	0.0380 (6)
F15	1.0123 (2)	0.70194 (4)	0.22413 (14)	0.0262 (4)
F16	0.7661 (3)	0.71015 (4)	0.69951 (15)	0.0281 (5)
F17	0.9945 (3)	0.73766 (4)	0.83999 (15)	0.0310 (5)
F18	1.3151 (3)	0.75249 (5)	0.79938 (16)	0.0344 (5)
F19	1.4079 (3)	0.73923 (5)	0.61553 (17)	0.0317 (5)
F20	1.1831 (2)	0.71248 (4)	0.47335 (14)	0.0232 (4)
O1	0.6911 (3)	0.61812 (4)	0.58985 (16)	0.0160 (5)
O2	0.6045 (3)	0.60555 (5)	0.37963 (16)	0.0174 (5)
O3	0.6659 (3)	0.65885 (5)	0.33475 (16)	0.0183 (5)
O4	0.7762 (3)	0.67114 (4)	0.54204 (16)	0.0161 (5)
C31	0.1008 (4)	0.64236 (7)	0.6576 (3)	0.0206 (7)
H31	−0.006458	0.635978	0.676158	0.025*
C32	0.1423 (4)	0.64075 (7)	0.5623 (2)	0.0175 (6)
C33	0.3118 (4)	0.65181 (7)	0.5562 (2)	0.0174 (7)
C34	0.3973 (4)	0.66157 (7)	0.6465 (3)	0.0217 (7)
H34	0.511792	0.669515	0.656735	0.026*
C35	0.1249 (4)	0.62454 (7)	0.3939 (3)	0.0224 (7)
H35A	0.039407	0.621591	0.330723	0.027*
H35B	0.194058	0.606808	0.407871	0.027*
C36	0.2450 (4)	0.64868 (7)	0.3781 (2)	0.0203 (7)
H36A	0.299577	0.644895	0.316742	0.024*
H36B	0.176752	0.666565	0.366393	0.024*
O5	0.0319 (3)	0.63026 (5)	0.47813 (17)	0.0219 (5)
O6	0.3806 (3)	0.65200 (5)	0.46638 (17)	0.0196 (5)
S1	0.26923 (11)	0.65754 (2)	0.74025 (6)	0.02224 (19)
C37A	0.6149 (13)	0.63435 (13)	−0.0633 (7)	0.081 (2)	0.691 (4)
H37A	0.563149	0.637854	−0.132152	0.097*	0.691 (4)
C38A	0.8040 (15)	0.63579 (9)	−0.0290 (9)	0.065 (2)	0.691 (4)
C39A	0.8335 (12)	0.63070 (10)	0.0769 (6)	0.0505 (18)	0.691 (4)
C40A	0.6864 (13)	0.62610 (15)	0.1133 (9)	0.070 (2)	0.691 (4)
H40A	0.682749	0.622829	0.183669	0.084*	0.691 (4)
C41A	1.1061 (13)	0.6324 (2)	−0.0266 (6)	0.076 (2)	0.691 (4)
H41A	1.200067	0.640480	−0.060666	0.091*	0.691 (4)
H41B	1.116849	0.611377	−0.026951	0.091*	0.691 (4)
C42A	1.1269 (11)	0.64274 (16)	0.0798 (5)	0.0560 (18)	0.691 (4)
H42A	1.245676	0.637829	0.115366	0.067*	0.691 (4)
H42B	1.115506	0.663764	0.079751	0.067*	0.691 (4)
O7A	0.9340 (10)	0.64083 (11)	−0.0833 (4)	0.0793 (18)	0.691 (4)
O8A	1.0018 (9)	0.63079 (13)	0.1331 (6)	0.0464 (17)	0.691 (4)
S2A	0.5036 (4)	0.62657 (5)	0.0220 (3)	0.0935 (11)	0.691 (4)
C37B	0.7270 (17)	0.6447 (2)	−0.1070 (9)	0.026 (2)	0.309 (4)
H37B	0.629116	0.642764	−0.159856	0.032*	0.309 (4)
C38B	0.741 (2)	0.6349 (2)	−0.0184 (14)	0.027 (3)	0.309 (4)
C39B	0.9021 (17)	0.6392 (2)	0.0503 (10)	0.026 (2)	0.309 (4)
C40B	1.0267 (17)	0.6549 (2)	0.0030 (10)	0.033 (3)	0.309 (4)
H40B	1.142956	0.659473	0.033626	0.040*	0.309 (4)
C41B	0.644 (2)	0.6146 (4)	0.1222 (13)	0.044 (3)	0.309 (4)
H41C	0.619068	0.631998	0.159730	0.053*	0.309 (4)
H41D	0.562812	0.599481	0.138370	0.053*	0.309 (4)
C42B	0.823 (2)	0.6056 (3)	0.1583 (11)	0.048 (3)	0.309 (4)
H42C	0.854016	0.589377	0.116939	0.058*	0.309 (4)
H42D	0.835506	0.599434	0.230543	0.058*	0.309 (4)
O7B	0.6071 (13)	0.6205 (2)	0.0122 (8)	0.043 (2)	0.309 (4)
O8B	0.9395 (18)	0.6302 (3)	0.1485 (12)	0.035 (3)	0.309 (4)
S2B	0.9318 (6)	0.66369 (8)	−0.1156 (3)	0.0442 (12)	0.309 (4)
C43	0.0201 (7)	0.50447 (11)	0.7530 (4)	0.0524 (12)
H43	−0.018735	0.523709	0.751083	0.063*
C44	−0.0114 (5)	0.48559 (9)	0.6737 (3)	0.0328 (9)
C45	0.0687 (5)	0.45912 (10)	0.6969 (3)	0.0356 (9)
C46	0.1565 (7)	0.45771 (13)	0.7943 (3)	0.0626 (16)
H46	0.218746	0.441339	0.822400	0.075*
C47	−0.1409 (5)	0.46667 (9)	0.5206 (3)	0.0311 (9)
H47A	−0.179232	0.472340	0.448601	0.037*
H47B	−0.239788	0.456524	0.543732	0.037*
C48	0.0045 (6)	0.44703 (8)	0.5246 (3)	0.0366 (9)
H48A	−0.031048	0.430597	0.479103	0.044*
H48B	0.103712	0.456699	0.500110	0.044*
O9	−0.1054 (4)	0.49163 (6)	0.5800 (2)	0.0412 (7)
O10	0.0591 (4)	0.43703 (6)	0.6276 (2)	0.0443 (7)
S3	0.14290 (18)	0.48766 (4)	0.85819 (10)	0.0653 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0169 (16)	0.0194 (16)	0.0221 (17)	−0.0026 (13)	0.0010 (13)	0.0019 (13)
C2	0.0243 (18)	0.0256 (18)	0.0186 (17)	−0.0002 (14)	−0.0061 (14)	0.0014 (14)
C3	0.035 (2)	0.0201 (17)	0.0139 (16)	−0.0022 (15)	0.0036 (14)	−0.0006 (13)
C4	0.0212 (17)	0.0202 (17)	0.0207 (17)	−0.0016 (13)	0.0079 (13)	−0.0019 (13)
C5	0.0164 (16)	0.0140 (15)	0.0167 (16)	0.0006 (12)	−0.0011 (12)	−0.0003 (12)
C6	0.0187 (16)	0.0098 (14)	0.0154 (15)	−0.0015 (12)	0.0020 (12)	−0.0012 (12)
C7	0.0105 (14)	0.0151 (15)	0.0182 (16)	0.0031 (12)	0.0016 (12)	0.0011 (12)
C8	0.0193 (16)	0.0120 (15)	0.0184 (16)	−0.0036 (12)	0.0022 (13)	−0.0003 (12)
C9	0.0137 (15)	0.0145 (16)	0.0197 (16)	0.0020 (12)	0.0008 (12)	−0.0023 (13)
C10	0.0191 (16)	0.0183 (16)	0.0167 (16)	−0.0003 (13)	0.0025 (13)	−0.0035 (13)
C11	0.0261 (18)	0.0197 (17)	0.0204 (17)	0.0034 (14)	0.0019 (14)	−0.0033 (14)
C12	0.0258 (19)	0.034 (2)	0.0176 (17)	0.0021 (15)	−0.0022 (14)	−0.0024 (15)
C13	0.032 (2)	0.028 (2)	0.0238 (18)	−0.0012 (16)	−0.0025 (15)	−0.0154 (15)
C14	0.032 (2)	0.0165 (17)	0.031 (2)	0.0015 (14)	0.0003 (16)	−0.0069 (15)
C15	0.0210 (17)	0.0215 (17)	0.0201 (17)	0.0011 (14)	−0.0025 (13)	−0.0037 (14)
C16	0.0208 (17)	0.0191 (17)	0.0236 (17)	−0.0019 (13)	0.0040 (14)	0.0001 (14)
C17	0.0236 (18)	0.0260 (18)	0.0217 (17)	0.0009 (14)	−0.0023 (14)	0.0026 (14)
C18	0.036 (2)	0.0291 (19)	0.0136 (16)	0.0021 (16)	0.0011 (15)	0.0077 (14)
C19	0.0261 (18)	0.0240 (18)	0.0215 (17)	−0.0026 (14)	0.0078 (14)	0.0052 (14)
C20	0.0217 (17)	0.0149 (16)	0.0204 (16)	−0.0024 (13)	0.0000 (13)	0.0005 (13)
C21	0.0250 (17)	0.0112 (15)	0.0172 (16)	−0.0025 (13)	0.0038 (13)	0.0002 (12)
C22	0.0173 (16)	0.0178 (16)	0.0188 (16)	−0.0008 (13)	0.0044 (13)	0.0012 (13)
C23	0.0242 (17)	0.0163 (16)	0.0193 (16)	−0.0065 (13)	0.0023 (13)	0.0008 (13)
C24	0.0163 (16)	0.0138 (15)	0.0226 (17)	0.0005 (12)	0.0058 (13)	−0.0029 (13)
C25	0.0213 (17)	0.0112 (15)	0.0190 (16)	−0.0029 (12)	0.0039 (13)	0.0016 (12)
C26	0.0209 (17)	0.0166 (16)	0.0243 (17)	0.0003 (13)	0.0060 (14)	−0.0007 (13)
C27	0.033 (2)	0.0153 (16)	0.0167 (16)	0.0019 (14)	0.0044 (14)	−0.0025 (13)
C28	0.0309 (19)	0.0133 (16)	0.0254 (18)	−0.0023 (14)	−0.0047 (15)	−0.0032 (14)
C29	0.0193 (17)	0.0165 (16)	0.0287 (18)	−0.0025 (13)	0.0033 (14)	0.0006 (14)
C30	0.0238 (17)	0.0137 (15)	0.0187 (16)	0.0000 (13)	0.0058 (13)	−0.0002 (13)
Cu1	0.0160 (2)	0.01277 (19)	0.01372 (19)	−0.00238 (14)	0.00286 (14)	−0.00015 (15)
F1	0.0151 (10)	0.0467 (13)	0.0298 (11)	−0.0041 (9)	−0.0011 (8)	0.0100 (10)
F2	0.0266 (11)	0.0555 (15)	0.0250 (11)	0.0015 (10)	−0.0108 (9)	0.0114 (10)
F3	0.0435 (13)	0.0369 (12)	0.0134 (9)	0.0006 (10)	0.0042 (9)	0.0057 (9)
F4	0.0260 (11)	0.0471 (13)	0.0263 (11)	−0.0014 (10)	0.0118 (9)	0.0063 (10)
F5	0.0156 (9)	0.0345 (11)	0.0211 (10)	0.0014 (8)	−0.0002 (8)	0.0049 (8)
F6	0.0462 (13)	0.0219 (11)	0.0243 (11)	0.0109 (9)	−0.0097 (9)	−0.0028 (8)
F7	0.0414 (13)	0.0422 (13)	0.0187 (10)	0.0043 (10)	−0.0100 (9)	−0.0043 (9)
F8	0.0543 (15)	0.0360 (13)	0.0294 (12)	−0.0026 (11)	−0.0068 (11)	−0.0208 (10)
F9	0.0602 (16)	0.0167 (11)	0.0412 (13)	0.0042 (10)	−0.0074 (11)	−0.0109 (10)
F10	0.0333 (11)	0.0185 (10)	0.0253 (10)	0.0031 (8)	−0.0076 (9)	−0.0014 (8)
F11	0.0209 (10)	0.0467 (13)	0.0270 (11)	−0.0044 (9)	0.0046 (9)	0.0059 (10)
F12	0.0258 (11)	0.0569 (15)	0.0278 (11)	−0.0003 (10)	−0.0077 (9)	0.0093 (11)
F13	0.0419 (14)	0.0681 (17)	0.0195 (11)	−0.0015 (12)	0.0010 (10)	0.0185 (11)
F14	0.0329 (12)	0.0576 (15)	0.0250 (11)	−0.0105 (11)	0.0098 (9)	0.0122 (10)
F15	0.0215 (10)	0.0346 (11)	0.0217 (10)	−0.0065 (9)	0.0007 (8)	0.0056 (9)
F16	0.0272 (11)	0.0320 (11)	0.0280 (11)	−0.0053 (9)	0.0137 (9)	−0.0078 (9)
F17	0.0468 (13)	0.0271 (11)	0.0201 (10)	−0.0019 (10)	0.0088 (9)	−0.0092 (9)
F18	0.0379 (13)	0.0307 (12)	0.0301 (12)	−0.0077 (10)	−0.0080 (10)	−0.0086 (9)
F19	0.0208 (11)	0.0341 (12)	0.0399 (13)	−0.0107 (9)	0.0037 (9)	−0.0027 (10)
F20	0.0252 (10)	0.0256 (10)	0.0208 (10)	−0.0040 (8)	0.0100 (8)	−0.0015 (8)
O1	0.0170 (11)	0.0142 (11)	0.0162 (11)	−0.0026 (9)	0.0014 (9)	0.0004 (9)
O2	0.0213 (12)	0.0161 (11)	0.0150 (11)	−0.0010 (9)	0.0035 (9)	−0.0015 (9)
O3	0.0220 (12)	0.0165 (11)	0.0163 (11)	−0.0056 (9)	0.0026 (9)	0.0000 (9)
O4	0.0182 (11)	0.0157 (11)	0.0154 (11)	−0.0027 (9)	0.0051 (9)	−0.0010 (9)
C31	0.0172 (16)	0.0221 (17)	0.0230 (17)	0.0004 (13)	0.0047 (13)	0.0009 (14)
C32	0.0159 (16)	0.0167 (16)	0.0194 (16)	0.0023 (13)	0.0016 (13)	−0.0002 (13)
C33	0.0151 (15)	0.0193 (16)	0.0184 (16)	0.0038 (13)	0.0051 (13)	0.0018 (13)
C34	0.0166 (16)	0.0272 (18)	0.0217 (17)	0.0008 (14)	0.0043 (13)	−0.0008 (14)
C35	0.0213 (17)	0.0259 (18)	0.0210 (17)	−0.0008 (14)	0.0063 (14)	−0.0072 (14)
C36	0.0200 (17)	0.0234 (17)	0.0172 (16)	0.0025 (13)	0.0018 (13)	−0.0010 (13)
O5	0.0159 (11)	0.0301 (13)	0.0200 (12)	−0.0033 (10)	0.0037 (9)	−0.0073 (10)
O6	0.0147 (11)	0.0276 (13)	0.0172 (11)	−0.0006 (9)	0.0046 (9)	−0.0011 (10)
S1	0.0212 (4)	0.0292 (5)	0.0160 (4)	0.0024 (3)	0.0019 (3)	−0.0007 (3)
C37A	0.100 (5)	0.031 (3)	0.083 (4)	0.006 (3)	−0.075 (4)	−0.007 (3)
C38A	0.093 (5)	0.028 (3)	0.057 (4)	−0.002 (3)	−0.042 (4)	−0.001 (3)
C39A	0.066 (4)	0.029 (3)	0.046 (4)	0.007 (3)	−0.024 (3)	−0.008 (3)
C40A	0.069 (5)	0.044 (4)	0.086 (5)	0.013 (4)	−0.022 (4)	−0.036 (4)
C41A	0.109 (5)	0.072 (4)	0.042 (4)	−0.027 (4)	−0.003 (4)	0.008 (3)
C42A	0.076 (4)	0.054 (4)	0.033 (3)	−0.014 (3)	−0.010 (3)	0.011 (3)
O7A	0.129 (4)	0.057 (3)	0.036 (3)	−0.016 (3)	−0.035 (3)	0.015 (2)
O8A	0.056 (4)	0.047 (3)	0.030 (3)	−0.003 (3)	−0.013 (3)	0.006 (2)
S2A	0.0765 (18)	0.0582 (14)	0.127 (2)	0.0261 (12)	−0.0414 (16)	−0.0615 (15)
C37B	0.033 (5)	0.028 (5)	0.017 (4)	0.013 (4)	−0.001 (4)	−0.006 (4)
C38B	0.026 (5)	0.031 (5)	0.027 (5)	0.001 (4)	0.016 (4)	−0.007 (4)
C39B	0.027 (4)	0.027 (4)	0.024 (5)	0.004 (4)	0.006 (4)	0.000 (4)
C40B	0.036 (5)	0.025 (5)	0.038 (5)	−0.001 (4)	0.002 (4)	0.001 (4)
C41B	0.050 (6)	0.054 (6)	0.033 (5)	−0.014 (5)	0.022 (5)	−0.009 (5)
C42B	0.061 (6)	0.049 (5)	0.034 (5)	−0.014 (5)	0.004 (5)	0.001 (5)
O7B	0.025 (4)	0.064 (5)	0.048 (4)	−0.018 (4)	0.033 (4)	−0.028 (4)
O8B	0.041 (6)	0.035 (5)	0.024 (5)	−0.002 (4)	−0.006 (5)	0.000 (4)
S2B	0.070 (3)	0.031 (2)	0.0374 (19)	−0.0014 (16)	0.0282 (17)	0.0000 (15)
C43	0.067 (3)	0.048 (3)	0.045 (3)	−0.010 (2)	0.017 (2)	−0.005 (2)
C44	0.031 (2)	0.036 (2)	0.030 (2)	−0.0056 (17)	0.0020 (16)	0.0027 (17)
C45	0.026 (2)	0.053 (3)	0.028 (2)	0.0078 (18)	0.0036 (16)	0.0055 (18)
C46	0.054 (3)	0.107 (5)	0.025 (2)	0.047 (3)	0.000 (2)	0.000 (2)
C47	0.0203 (18)	0.048 (2)	0.0249 (19)	−0.0103 (16)	0.0036 (15)	−0.0028 (17)
C48	0.054 (3)	0.027 (2)	0.026 (2)	−0.0040 (18)	−0.0025 (18)	0.0016 (16)
O9	0.0491 (18)	0.0391 (16)	0.0335 (15)	0.0116 (14)	0.0009 (13)	0.0044 (13)
O10	0.058 (2)	0.0410 (17)	0.0328 (16)	0.0137 (15)	0.0037 (14)	0.0049 (13)
S3	0.0512 (8)	0.1075 (12)	0.0347 (6)	0.0080 (7)	−0.0008 (5)	−0.0211 (7)

Geometric parameters (Å, º)

C1—F1	1.344 (4)	C31—C32	1.355 (5)
C1—C2	1.380 (5)	C31—S1	1.717 (3)
C1—C6	1.387 (4)	C31—H31	0.9500
C2—F2	1.340 (4)	C32—O5	1.382 (4)
C2—C3	1.377 (5)	C32—C33	1.425 (4)
C3—F3	1.343 (4)	C33—C34	1.351 (5)
C3—C4	1.377 (5)	C33—O6	1.380 (4)
C4—F4	1.340 (4)	C34—S1	1.719 (3)
C4—C5	1.377 (5)	C34—H34	0.9500
C5—F5	1.350 (4)	C35—O5	1.447 (4)
C5—C6	1.390 (4)	C35—C36	1.501 (5)
C6—C7	1.505 (4)	C35—H35A	0.9900
C7—O1	1.269 (4)	C35—H35B	0.9900
C7—C8	1.393 (4)	C36—O6	1.450 (4)
C8—C9	1.396 (4)	C36—H36A	0.9900
C8—H8	0.9500	C36—H36B	0.9900
C9—O2	1.268 (4)	C37A—C38A	1.463 (14)
C9—C10	1.505 (4)	C37A—S2A	1.570 (11)
C10—C15	1.390 (5)	C37A—H37A	0.9500
C10—C11	1.396 (5)	C38A—O7A	1.347 (14)
C11—F6	1.340 (4)	C38A—C39A	1.407 (14)
C11—C12	1.383 (5)	C39A—C40A	1.323 (14)
C12—F7	1.334 (4)	C39A—O8A	1.392 (11)
C12—C13	1.373 (5)	C40A—S2A	1.708 (9)
C13—F8	1.342 (4)	C40A—H40A	0.9500
C13—C14	1.375 (5)	C41A—O7A	1.474 (11)
C14—F9	1.340 (4)	C41A—C42A	1.476 (10)
C14—C15	1.378 (5)	C41A—H41A	0.9900
C15—F10	1.349 (4)	C41A—H41B	0.9900
C16—F11	1.343 (4)	C42A—O8A	1.403 (10)
C16—C17	1.378 (5)	C42A—H42A	0.9900
C16—C21	1.387 (5)	C42A—H42B	0.9900
C17—F12	1.337 (4)	C37B—C38B	1.25 (2)
C17—C18	1.379 (5)	C37B—S2B	1.836 (14)
C18—F13	1.335 (4)	C37B—H37B	0.9500
C18—C19	1.380 (5)	C38B—O7B	1.351 (16)
C19—F14	1.341 (4)	C38B—C39B	1.44 (2)
C19—C20	1.380 (5)	C39B—O8B	1.36 (2)
C20—F15	1.348 (4)	C39B—C40B	1.433 (19)
C20—C21	1.386 (5)	C40B—S2B	1.678 (13)
C21—C22	1.505 (4)	C40B—H40B	0.9500
C22—O3	1.274 (4)	C41B—C42B	1.46 (2)
C22—C23	1.389 (5)	C41B—O7B	1.47 (2)
C23—C24	1.396 (5)	C41B—H41C	0.9900
C23—H23	0.9500	C41B—H41D	0.9900
C24—O4	1.268 (4)	C42B—O8B	1.48 (2)
C24—C25	1.501 (4)	C42B—H42C	0.9900
C25—C26	1.394 (5)	C42B—H42D	0.9900
C25—C30	1.398 (5)	C43—C44	1.365 (6)
C26—F16	1.341 (4)	C43—S3	1.745 (5)
C26—C27	1.382 (5)	C43—H43	0.9500
C27—F17	1.339 (4)	C44—O9	1.365 (5)
C27—C28	1.381 (5)	C44—C45	1.399 (6)
C28—F18	1.333 (4)	C45—C46	1.361 (6)
C28—C29	1.375 (5)	C45—O10	1.379 (5)
C29—F19	1.338 (4)	C46—S3	1.652 (6)
C29—C30	1.384 (5)	C46—H46	0.9500
C30—F20	1.339 (4)	C47—O9	1.413 (5)
Cu1—O3	1.923 (2)	C47—C48	1.448 (6)
Cu1—O4	1.928 (2)	C47—H47A	0.9900
Cu1—O1	1.940 (2)	C47—H47B	0.9900
Cu1—O2	1.941 (2)	C48—O10	1.442 (5)
Cu1—O5^i	2.711 (2)	C48—H48A	0.9900
Cu1—O6	2.421 (2)	C48—H48B	0.9900
F1—C1—C2	118.4 (3)	C31—C32—O5	124.4 (3)
F1—C1—C6	119.6 (3)	C31—C32—C33	113.0 (3)
C2—C1—C6	122.0 (3)	O5—C32—C33	122.6 (3)
F2—C2—C3	119.7 (3)	C34—C33—O6	124.1 (3)
F2—C2—C1	120.8 (3)	C34—C33—C32	113.4 (3)
C3—C2—C1	119.6 (3)	O6—C33—C32	122.5 (3)
F3—C3—C4	119.9 (3)	C33—C34—S1	110.2 (3)
F3—C3—C2	120.0 (3)	C33—C34—H34	124.9
C4—C3—C2	120.2 (3)	S1—C34—H34	124.9
F4—C4—C3	120.2 (3)	O5—C35—C36	111.3 (3)
F4—C4—C5	120.5 (3)	O5—C35—H35A	109.4
C3—C4—C5	119.3 (3)	C36—C35—H35A	109.4
F5—C5—C4	118.0 (3)	O5—C35—H35B	109.4
F5—C5—C6	119.6 (3)	C36—C35—H35B	109.4
C4—C5—C6	122.4 (3)	H35A—C35—H35B	108.0
C1—C6—C5	116.6 (3)	O6—C36—C35	110.6 (3)
C1—C6—C7	121.8 (3)	O6—C36—H36A	109.5
C5—C6—C7	121.6 (3)	C35—C36—H36A	109.5
O1—C7—C8	127.3 (3)	O6—C36—H36B	109.5
O1—C7—C6	115.8 (3)	C35—C36—H36B	109.5
C8—C7—C6	117.0 (3)	H36A—C36—H36B	108.1
C7—C8—C9	123.5 (3)	C32—O5—C35	111.7 (2)
C7—C8—H8	118.2	C33—O6—C36	111.5 (2)
C9—C8—H8	118.2	C33—O6—Cu1	121.57 (18)
O2—C9—C8	125.7 (3)	C36—O6—Cu1	121.90 (18)
O2—C9—C10	115.2 (3)	C31—S1—C34	92.92 (16)
C8—C9—C10	119.1 (3)	C38A—C37A—S2A	115.0 (8)
C15—C10—C11	115.5 (3)	C38A—C37A—H37A	122.5
C15—C10—C9	123.3 (3)	S2A—C37A—H37A	122.5
C11—C10—C9	121.2 (3)	O7A—C38A—C39A	123.2 (9)
F6—C11—C12	116.9 (3)	O7A—C38A—C37A	129.5 (10)
F6—C11—C10	120.3 (3)	C39A—C38A—C37A	107.3 (11)
C12—C11—C10	122.7 (3)	C40A—C39A—O8A	126.2 (9)
F7—C12—C13	120.3 (3)	C40A—C39A—C38A	112.4 (9)
F7—C12—C11	120.4 (3)	O8A—C39A—C38A	121.4 (10)
C13—C12—C11	119.3 (3)	C39A—C40A—S2A	113.7 (9)
F8—C13—C12	120.4 (3)	C39A—C40A—H40A	123.2
F8—C13—C14	119.6 (3)	S2A—C40A—H40A	123.2
C12—C13—C14	120.0 (3)	O7A—C41A—C42A	110.5 (8)
F9—C14—C13	120.6 (3)	O7A—C41A—H41A	109.5
F9—C14—C15	119.7 (3)	C42A—C41A—H41A	109.5
C13—C14—C15	119.7 (3)	O7A—C41A—H41B	109.5
F10—C15—C14	116.6 (3)	C42A—C41A—H41B	109.5
F10—C15—C10	120.7 (3)	H41A—C41A—H41B	108.1
C14—C15—C10	122.7 (3)	O8A—C42A—C41A	111.8 (7)
F11—C16—C17	117.7 (3)	O8A—C42A—H42A	109.3
F11—C16—C21	119.8 (3)	C41A—C42A—H42A	109.3
C17—C16—C21	122.5 (3)	O8A—C42A—H42B	109.3
F12—C17—C16	120.5 (3)	C41A—C42A—H42B	109.3
F12—C17—C18	120.0 (3)	H42A—C42A—H42B	107.9
C16—C17—C18	119.5 (3)	C38A—O7A—C41A	111.8 (6)
F13—C18—C17	120.0 (3)	C39A—O8A—C42A	113.2 (7)
F13—C18—C19	120.4 (3)	C37A—S2A—C40A	91.5 (6)
C17—C18—C19	119.6 (3)	C38B—C37B—S2B	107.0 (11)
F14—C19—C20	119.7 (3)	C38B—C37B—H37B	126.5
F14—C19—C18	120.4 (3)	S2B—C37B—H37B	126.5
C20—C19—C18	119.9 (3)	C37B—C38B—O7B	120.8 (17)
F15—C20—C19	117.5 (3)	C37B—C38B—C39B	118.6 (14)
F15—C20—C21	120.5 (3)	O7B—C38B—C39B	120.6 (15)
C19—C20—C21	122.0 (3)	O8B—C39B—C40B	121.6 (13)
C20—C21—C16	116.6 (3)	O8B—C39B—C38B	126.6 (14)
C20—C21—C22	121.7 (3)	C40B—C39B—C38B	111.8 (12)
C16—C21—C22	121.6 (3)	C39B—C40B—S2B	108.2 (10)
O3—C22—C23	126.8 (3)	C39B—C40B—H40B	125.9
O3—C22—C21	114.3 (3)	S2B—C40B—H40B	125.9
C23—C22—C21	119.0 (3)	C42B—C41B—O7B	113.7 (12)
C22—C23—C24	122.9 (3)	C42B—C41B—H41C	108.8
C22—C23—H23	118.5	O7B—C41B—H41C	108.8
C24—C23—H23	118.5	C42B—C41B—H41D	108.8
O4—C24—C23	126.0 (3)	O7B—C41B—H41D	108.8
O4—C24—C25	115.4 (3)	H41C—C41B—H41D	107.7
C23—C24—C25	118.7 (3)	C41B—C42B—O8B	107.9 (13)
C26—C25—C30	116.3 (3)	C41B—C42B—H42C	110.1
C26—C25—C24	121.8 (3)	O8B—C42B—H42C	110.1
C30—C25—C24	121.7 (3)	C41B—C42B—H42D	110.1
F16—C26—C27	117.8 (3)	O8B—C42B—H42D	110.1
F16—C26—C25	120.2 (3)	H42C—C42B—H42D	108.4
C27—C26—C25	122.0 (3)	C38B—O7B—C41B	111.0 (13)
F17—C27—C28	119.7 (3)	C39B—O8B—C42B	106.6 (13)
F17—C27—C26	120.3 (3)	C40B—S2B—C37B	94.3 (6)
C28—C27—C26	120.0 (3)	C44—C43—S3	109.2 (4)
F18—C28—C29	120.2 (3)	C44—C43—H43	125.4
F18—C28—C27	120.0 (3)	S3—C43—H43	125.4
C29—C28—C27	119.7 (3)	O9—C44—C43	124.7 (4)
F19—C29—C28	120.2 (3)	O9—C44—C45	122.4 (4)
F19—C29—C30	120.0 (3)	C43—C44—C45	112.8 (4)
C28—C29—C30	119.7 (3)	C46—C45—O10	124.1 (4)
F20—C30—C29	117.2 (3)	C46—C45—C44	112.8 (4)
F20—C30—C25	120.6 (3)	O10—C45—C44	123.1 (3)
C29—C30—C25	122.2 (3)	C45—C46—S3	112.5 (4)
O3—Cu1—O4	93.47 (9)	C45—C46—H46	123.8
O3—Cu1—O1	178.39 (9)	S3—C46—H46	123.8
O4—Cu1—O1	87.48 (9)	O9—C47—C48	115.2 (3)
O3—Cu1—O2	85.82 (9)	O9—C47—H47A	108.5
O4—Cu1—O2	175.70 (9)	C48—C47—H47A	108.5
O1—Cu1—O2	93.32 (9)	O9—C47—H47B	108.5
O3—Cu1—O6	88.12 (9)	C48—C47—H47B	108.5
O4—Cu1—O6	93.75 (8)	H47A—C47—H47B	107.5
O1—Cu1—O6	90.53 (8)	O10—C48—C47	110.4 (3)
O2—Cu1—O6	90.46 (9)	O10—C48—H48A	109.6
C7—O1—Cu1	123.3 (2)	C47—C48—H48A	109.6
C9—O2—Cu1	125.0 (2)	O10—C48—H48B	109.6
C22—O3—Cu1	124.4 (2)	C47—C48—H48B	109.6
C24—O4—Cu1	123.7 (2)	H48A—C48—H48B	108.1
C32—C31—S1	110.4 (2)	C44—O9—C47	111.3 (3)
C32—C31—H31	124.8	C45—O10—C48	111.3 (3)
S1—C31—H31	124.8	C46—S3—C43	92.6 (2)
F1—C1—C2—F2	0.8 (5)	F16—C26—C27—F17	1.1 (5)
C6—C1—C2—F2	178.8 (3)	C25—C26—C27—F17	179.2 (3)
F1—C1—C2—C3	−178.7 (3)	F16—C26—C27—C28	−179.3 (3)
C6—C1—C2—C3	−0.7 (5)	C25—C26—C27—C28	−1.3 (5)
F2—C2—C3—F3	0.4 (5)	F17—C27—C28—F18	0.2 (5)
C1—C2—C3—F3	180.0 (3)	C26—C27—C28—F18	−179.3 (3)
F2—C2—C3—C4	−179.6 (3)	F17—C27—C28—C29	−179.4 (3)
C1—C2—C3—C4	−0.1 (5)	C26—C27—C28—C29	1.0 (5)
F3—C3—C4—F4	0.2 (5)	F18—C28—C29—F19	1.9 (5)
C2—C3—C4—F4	−179.7 (3)	C27—C28—C29—F19	−178.5 (3)
F3—C3—C4—C5	−178.9 (3)	F18—C28—C29—C30	−179.6 (3)
C2—C3—C4—C5	1.1 (5)	C27—C28—C29—C30	0.0 (5)
F4—C4—C5—F5	−1.7 (5)	F19—C29—C30—F20	−0.5 (5)
C3—C4—C5—F5	177.4 (3)	C28—C29—C30—F20	−179.0 (3)
F4—C4—C5—C6	179.5 (3)	F19—C29—C30—C25	177.6 (3)
C3—C4—C5—C6	−1.4 (5)	C28—C29—C30—C25	−0.9 (5)
F1—C1—C6—C5	178.5 (3)	C26—C25—C30—F20	178.8 (3)
C2—C1—C6—C5	0.5 (5)	C24—C25—C30—F20	4.0 (5)
F1—C1—C6—C7	−0.2 (5)	C26—C25—C30—C29	0.7 (5)
C2—C1—C6—C7	−178.2 (3)	C24—C25—C30—C29	−174.1 (3)
F5—C5—C6—C1	−178.2 (3)	C8—C7—O1—Cu1	12.6 (4)
C4—C5—C6—C1	0.6 (5)	C6—C7—O1—Cu1	−168.61 (19)
F5—C5—C6—C7	0.5 (4)	C8—C9—O2—Cu1	−4.8 (4)
C4—C5—C6—C7	179.3 (3)	C10—C9—O2—Cu1	173.90 (19)
C1—C6—C7—O1	−61.9 (4)	C23—C22—O3—Cu1	−1.0 (5)
C5—C6—C7—O1	119.4 (3)	C21—C22—O3—Cu1	177.7 (2)
C1—C6—C7—C8	117.0 (3)	C23—C24—O4—Cu1	19.4 (4)
C5—C6—C7—C8	−61.6 (4)	C25—C24—O4—Cu1	−159.1 (2)
O1—C7—C8—C9	−1.3 (5)	S1—C31—C32—O5	−178.2 (2)
C6—C7—C8—C9	179.9 (3)	S1—C31—C32—C33	0.2 (4)
C7—C8—C9—O2	−3.1 (5)	C31—C32—C33—C34	0.2 (4)
C7—C8—C9—C10	178.2 (3)	O5—C32—C33—C34	178.6 (3)
O2—C9—C10—C15	140.7 (3)	C31—C32—C33—O6	179.4 (3)
C8—C9—C10—C15	−40.5 (5)	O5—C32—C33—O6	−2.2 (5)
O2—C9—C10—C11	−37.6 (4)	O6—C33—C34—S1	−179.7 (2)
C8—C9—C10—C11	141.2 (3)	C32—C33—C34—S1	−0.5 (4)
C15—C10—C11—F6	176.1 (3)	O5—C35—C36—O6	63.7 (3)
C9—C10—C11—F6	−5.5 (5)	C31—C32—O5—C35	−165.6 (3)
C15—C10—C11—C12	−0.7 (5)	C33—C32—O5—C35	16.2 (4)
C9—C10—C11—C12	177.7 (3)	C36—C35—O5—C32	−45.5 (4)
F6—C11—C12—F7	2.4 (5)	C34—C33—O6—C36	−162.4 (3)
C10—C11—C12—F7	179.2 (3)	C32—C33—O6—C36	18.6 (4)
F6—C11—C12—C13	−177.5 (3)	C34—C33—O6—Cu1	42.2 (4)
C10—C11—C12—C13	−0.7 (6)	C32—C33—O6—Cu1	−136.9 (3)
F7—C12—C13—F8	1.6 (6)	C35—C36—O6—C33	−47.5 (3)
C11—C12—C13—F8	−178.4 (3)	C35—C36—O6—Cu1	107.8 (3)
F7—C12—C13—C14	−177.9 (3)	C32—C31—S1—C34	−0.4 (3)
C11—C12—C13—C14	2.0 (6)	C33—C34—S1—C31	0.5 (3)
F8—C13—C14—F9	−0.7 (6)	S2A—C37A—C38A—O7A	177.3 (4)
C12—C13—C14—F9	178.9 (4)	S2A—C37A—C38A—C39A	−2.5 (4)
F8—C13—C14—C15	178.5 (3)	O7A—C38A—C39A—C40A	−179.5 (3)
C12—C13—C14—C15	−1.9 (6)	C37A—C38A—C39A—C40A	0.3 (2)
F9—C14—C15—F10	0.2 (5)	O7A—C38A—C39A—O8A	0.5 (3)
C13—C14—C15—F10	−179.0 (3)	C37A—C38A—C39A—O8A	−179.7 (2)
F9—C14—C15—C10	179.7 (3)	O8A—C39A—C40A—S2A	−178.3 (4)
C13—C14—C15—C10	0.5 (6)	C38A—C39A—C40A—S2A	1.8 (4)
C11—C10—C15—F10	−179.8 (3)	O7A—C41A—C42A—O8A	62.1 (9)
C9—C10—C15—F10	1.8 (5)	C39A—C38A—O7A—C41A	16.2 (6)
C11—C10—C15—C14	0.8 (5)	C37A—C38A—O7A—C41A	−163.6 (5)
C9—C10—C15—C14	−177.6 (3)	C42A—C41A—O7A—C38A	−45.8 (8)
F11—C16—C17—F12	−0.4 (5)	C40A—C39A—O8A—C42A	−165.9 (6)
C21—C16—C17—F12	−179.4 (3)	C38A—C39A—O8A—C42A	14.1 (6)
F11—C16—C17—C18	178.4 (3)	C41A—C42A—O8A—C39A	−44.6 (8)
C21—C16—C17—C18	−0.6 (5)	C38A—C37A—S2A—C40A	3.0 (4)
F12—C17—C18—F13	−1.0 (5)	C39A—C40A—S2A—C37A	−2.8 (5)
C16—C17—C18—F13	−179.8 (3)	S2B—C37B—C38B—O7B	177.9 (5)
F12—C17—C18—C19	178.9 (3)	S2B—C37B—C38B—C39B	−2.2 (5)
C16—C17—C18—C19	0.1 (5)	C37B—C38B—C39B—O8B	179.6 (3)
F13—C18—C19—F14	−0.4 (5)	O7B—C38B—C39B—O8B	−0.5 (5)
C17—C18—C19—F14	179.7 (3)	C37B—C38B—C39B—C40B	−0.1 (3)
F13—C18—C19—C20	−179.8 (3)	O7B—C38B—C39B—C40B	179.8 (4)
C17—C18—C19—C20	0.3 (5)	O8B—C39B—C40B—S2B	−177.2 (6)
F14—C19—C20—F15	−1.9 (5)	C38B—C39B—C40B—S2B	2.5 (6)
C18—C19—C20—F15	177.5 (3)	O7B—C41B—C42B—O8B	67.4 (17)
F14—C19—C20—C21	−179.6 (3)	C37B—C38B—O7B—C41B	−171.9 (10)
C18—C19—C20—C21	−0.1 (5)	C39B—C38B—O7B—C41B	8.2 (11)
F15—C20—C21—C16	−177.9 (3)	C42B—C41B—O7B—C38B	−42.0 (16)
C19—C20—C21—C16	−0.4 (5)	C40B—C39B—O8B—C42B	−156.4 (10)
F15—C20—C21—C22	−1.0 (5)	C38B—C39B—O8B—C42B	23.9 (10)
C19—C20—C21—C22	176.6 (3)	C41B—C42B—O8B—C39B	−53.7 (14)
F11—C16—C21—C20	−178.2 (3)	C39B—C40B—S2B—C37B	−3.1 (7)
C17—C16—C21—C20	0.8 (5)	C38B—C37B—S2B—C40B	3.1 (7)
F11—C16—C21—C22	4.8 (5)	S3—C43—C44—O9	179.3 (3)
C17—C16—C21—C22	−176.2 (3)	S3—C43—C44—C45	−2.8 (5)
C20—C21—C22—O3	−124.5 (3)	O9—C44—C45—C46	179.6 (4)
C16—C21—C22—O3	52.3 (4)	C43—C44—C45—C46	1.7 (6)
C20—C21—C22—C23	54.3 (4)	O9—C44—C45—O10	−0.1 (6)
C16—C21—C22—C23	−129.0 (3)	C43—C44—C45—O10	−178.1 (4)
O3—C22—C23—C24	−3.4 (6)	O10—C45—C46—S3	−179.9 (3)
C21—C22—C23—C24	178.0 (3)	C44—C45—C46—S3	0.4 (6)
C22—C23—C24—O4	−6.9 (5)	O9—C47—C48—O10	61.2 (4)
C22—C23—C24—C25	171.6 (3)	C43—C44—O9—C47	−169.8 (4)
O4—C24—C25—C26	−42.2 (4)	C45—C44—O9—C47	12.5 (5)
C23—C24—C25—C26	139.1 (3)	C48—C47—O9—C44	−42.9 (4)
O4—C24—C25—C30	132.2 (3)	C46—C45—O10—C48	−162.8 (5)
C23—C24—C25—C30	−46.4 (4)	C44—C45—O10—C48	16.9 (5)
C30—C25—C26—F16	178.4 (3)	C47—C48—O10—C45	−44.6 (5)
C24—C25—C26—F16	−6.8 (5)	C45—C46—S3—C43	−1.7 (4)
C30—C25—C26—C27	0.4 (5)	C44—C43—S3—C46	2.6 (4)
C24—C25—C26—C27	175.1 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C23—H23···F17^ii	0.95	2.41	3.362 (4)	179
C31—H31···O1^iii	0.95	2.57	3.351 (4)	139
C35—H35A···O8B^iii	0.99	2.45	3.349 (16)	151
C37A—H37A···S1^iv	0.95	2.77	3.590 (9)	145
C41A—H41A···S2A^i	0.99	2.51	3.051 (11)	114
C42A—H42A···S2A^i	0.99	2.57	3.220 (9)	123
C42A—H42A···F6^i	0.99	2.45	3.162 (8)	128
C48—H48B···F10^v	0.99	2.51	3.326 (5)	140

Symmetry codes: (i) x+1, y, z; (ii) x, −y+3/2, z−1/2; (iii) x−1, y, z; (iv) x, y, z−1; (v) −x+1, −y+1, −z+1.