Dexamethasone at 119 K

Raynor, J.W.; Minor, W.; Chruszcz, M.

doi:10.1107/S1600536807020806

Dexamethasone at 119 K

The structure of the title compound, C₂₂H₂₉FO₅, has been redetermined at 119 K. It crystallizes with two molecules in the asymmetric unit and the molecules form rippled layers held together by hydrogen bonds.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807020806/fl2123sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807020806/fl2123Isup2.hkl Contains datablock I

CCDC reference: 651371

checkCIF report

Key indicators

Single-crystal X-ray study
T = 119 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.115
Data-to-parameter ratio = 20.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !

Alert level C
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        100 Ang.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5B    ..  O1B     ..       2.65 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           36.30
           From the CIF: _reflns_number_total              10251
           Count of symmetry unique reflns        10230
           Completeness (_total/calc)            100.21%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        21
           Fraction of Friedel pairs measured     0.002
           Are heavy atom types Z>Si present         no
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8A    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8B    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9A    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9B    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10A   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10B   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11A   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11B   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13A   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13B   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14A   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14B   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C16A   = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C16B   = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17A   = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17B   = .          R

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

  17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: HKL-2000 (Otwinowski & Minor, 1997); cell refinement: HKL-2000; data reduction: HKL-2000; program(s) used to solve structure: HKL-3000SM (Minor et al., 2006) and SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: HKL-3000SM and SHELXL97 (Sheldrick, 1997); molecular graphics: HKL-3000SM, ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 (Farrugia, 1997), Mercury (Macrae et al., 2006) and pyMOL (DeLano, 2002); software used to prepare material for publication: HKL-3000SM.

Dexamethasone top

Crystal data top

C₂₂H₂₉FO₅	F(000) = 1680
M_r = 392.45	D_x = 1.342 Mg m⁻³
Orthorhombic, P2₁2₁2₁	Mo Kα radiation, λ = 0.71074 Å
Hall symbol: P 2ac 2ab	Cell parameters from 131111 reflections
a = 10.364 (1) Å	θ = 2.3–36.3°
b = 16.157 (1) Å	µ = 0.10 mm⁻¹
c = 23.206 (1) Å	T = 119 K
V = 3885.9 (5) Å³	Block, colorless
Z = 8	0.34 × 0.34 × 0.15 mm

Data collection top

Rigaku R-AXIS RAPID diffractometer	10251 independent reflections
Radiation source: fine-focus sealed tube	9109 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.038
Detector resolution: 10 pixels mm^-1	θ_max = 36.3°, θ_min = 2.3°
ω scans with χ offset	h = −17→17
Absorption correction: multi-scan (Otwinowski et al., 2003)	k = −26→26
T_min = 0.97, T_max = 0.99	l = −38→38
131111 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.115	H-atom parameters constrained
S = 1.04	w = 1/[σ²(F_o²) + (0.0748P)² + 0.2977P] where P = (F_o² + 2F_c²)/3
10251 reflections	(Δ/σ)_max = 0.001
505 parameters	Δρ_max = 0.50 e Å⁻³
0 restraints	Δρ_min = −0.25 e Å⁻³

Special details top

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
F1A	0.08361 (7)	0.89544 (5)	0.41596 (3)	0.02165 (13)
F1B	0.05164 (7)	0.37326 (4)	0.57653 (3)	0.02047 (13)
C9A	0.22013 (10)	0.88759 (6)	0.41062 (4)	0.01678 (16)
O3A	0.11216 (8)	0.83708 (5)	0.59881 (4)	0.02142 (15)
H3A	0.0875	0.8388	0.6324	0.032*
O3B	0.08584 (8)	0.43189 (5)	0.39814 (4)	0.02110 (15)
H3B	0.0608	0.4317	0.3646	0.032*
C17A	0.24888 (10)	0.84733 (6)	0.59702 (4)	0.01766 (16)
C8A	0.27906 (11)	0.95275 (6)	0.45107 (4)	0.01738 (17)
H8A	0.3732	0.9507	0.4472	0.026*
C9B	0.18791 (11)	0.37802 (6)	0.58430 (5)	0.01816 (17)
C17B	0.22251 (10)	0.42290 (6)	0.39933 (5)	0.01844 (17)
C14B	0.21721 (11)	0.33694 (6)	0.48130 (4)	0.01852 (17)
H14B	0.1229	0.3386	0.4783	0.028*
C13B	0.26511 (10)	0.42359 (6)	0.46405 (5)	0.01747 (16)
C14A	0.24394 (10)	0.93183 (6)	0.51334 (4)	0.01659 (16)
H14A	0.1495	0.9309	0.5155	0.025*
C12B	0.19858 (11)	0.48670 (6)	0.50332 (5)	0.01949 (18)
H12A	0.1067	0.4865	0.4953	0.029*
H12B	0.2313	0.5415	0.4946	0.029*
C11B	0.21999 (12)	0.46857 (7)	0.56801 (5)	0.01978 (18)
H11B	0.1624	0.5048	0.5900	0.030*
C13A	0.29108 (10)	0.84551 (6)	0.53210 (4)	0.01734 (16)
C8B	0.24740 (12)	0.31320 (6)	0.54345 (5)	0.01956 (18)
H8B	0.3412	0.3126	0.5488	0.029*
O5A	0.32169 (12)	0.63033 (6)	0.65231 (4)	0.0308 (2)
H5A	0.3908	0.6500	0.6628	0.046*
C1A	0.18058 (13)	0.84364 (7)	0.30786 (5)	0.0226 (2)
H1A	0.1991	0.7880	0.3141	0.034*
O4B	0.38428 (11)	0.48725 (6)	0.33973 (5)	0.0317 (2)
C10A	0.24647 (11)	0.90651 (6)	0.34536 (4)	0.01881 (17)
C11A	0.24485 (12)	0.79717 (7)	0.42916 (5)	0.02135 (19)
H11A	0.1852	0.7616	0.4077	0.032*
C20A	0.31118 (12)	0.77692 (7)	0.63079 (5)	0.02191 (19)
C10B	0.20809 (13)	0.35558 (7)	0.64958 (5)	0.02223 (19)
O2B	0.34874 (10)	0.48680 (6)	0.58471 (4)	0.02820 (18)
H2B	0.3513	0.5328	0.5996	0.042*
C5A	0.20082 (12)	0.99387 (6)	0.33383 (4)	0.01996 (18)
C16B	0.26858 (12)	0.33623 (7)	0.37843 (5)	0.02160 (19)
H16B	0.3591	0.3414	0.3667	0.032*
C5B	0.15215 (13)	0.26975 (7)	0.65870 (5)	0.0229 (2)
C4A	0.11594 (12)	1.01189 (7)	0.29170 (5)	0.02235 (19)
H4A	0.0919	1.0668	0.2862	0.034*
C19B	0.41347 (12)	0.43243 (8)	0.46732 (6)	0.0257 (2)
H19A	0.4531	0.3924	0.4424	0.039*
H19B	0.4416	0.4232	0.5062	0.039*
H19C	0.4379	0.4871	0.4554	0.039*
C12A	0.22288 (13)	0.78206 (7)	0.49396 (5)	0.02177 (19)
H12C	0.1310	0.7838	0.5019	0.033*
H12D	0.2537	0.7272	0.5038	0.033*
C16A	0.29237 (11)	0.93530 (6)	0.61684 (4)	0.01884 (17)
H16A	0.3816	0.9316	0.6306	0.028*
O5B	0.29680 (12)	0.63950 (5)	0.34436 (4)	0.0318 (2)
H5B	0.3618	0.6182	0.3307	0.048*
C1B	0.14472 (15)	0.41969 (7)	0.68677 (5)	0.0270 (2)
H1B	0.1688	0.4747	0.6818	0.040*
C4B	0.06454 (14)	0.25336 (7)	0.69976 (5)	0.0257 (2)
H4B	0.0339	0.1995	0.7037	0.039*
C20B	0.28277 (12)	0.49383 (7)	0.36568 (5)	0.02161 (19)
C15B	0.26409 (14)	0.27969 (7)	0.43279 (5)	0.0241 (2)
H15A	0.2047	0.2340	0.4272	0.036*
H15B	0.3489	0.2576	0.4415	0.036*
C15A	0.29084 (13)	0.98950 (7)	0.56132 (5)	0.02181 (19)
H15C	0.2327	1.0361	0.5658	0.033*
H15D	0.3766	1.0103	0.5528	0.033*
C7B	0.19372 (16)	0.22672 (7)	0.55668 (5)	0.0271 (2)
H7B1	0.1037	0.2247	0.5453	0.041*
H7B2	0.2401	0.1863	0.5338	0.041*
O1A	−0.01338 (11)	0.96751 (6)	0.21460 (4)	0.0307 (2)
O2A	0.37263 (11)	0.77499 (6)	0.41330 (4)	0.0324 (2)
H2A	0.3723	0.7289	0.3985	0.049*
O4A	0.41569 (11)	0.78190 (6)	0.65434 (5)	0.0330 (2)
C21B	0.21451 (13)	0.57690 (7)	0.36620 (5)	0.0244 (2)
H21A	0.1371	0.5738	0.3428	0.037*
H21B	0.1892	0.5906	0.4053	0.037*
C7A	0.23357 (14)	1.03992 (7)	0.43523 (5)	0.0231 (2)
H7A1	0.2791	1.0800	0.4588	0.035*
H7A2	0.1422	1.0449	0.4436	0.035*
C2A	0.09687 (13)	0.86269 (7)	0.26599 (5)	0.0241 (2)
H2A1	0.0612	0.8205	0.2438	0.036*
C3B	0.01590 (15)	0.31718 (8)	0.73840 (5)	0.0273 (2)
C21A	0.24097 (14)	0.69426 (7)	0.63196 (5)	0.0256 (2)
H21C	0.1658	0.6986	0.6567	0.038*
H21D	0.2115	0.6808	0.5934	0.038*
C19A	0.43885 (12)	0.83718 (9)	0.52894 (6)	0.0265 (2)
H19D	0.4781	0.8780	0.5533	0.040*
H19E	0.4668	0.8454	0.4899	0.040*
H19F	0.4638	0.7829	0.5416	0.040*
O1B	−0.05234 (13)	0.29994 (8)	0.78023 (5)	0.0386 (2)
C6B	0.20442 (17)	0.20294 (7)	0.62058 (5)	0.0299 (3)
H6B1	0.1570	0.1521	0.6273	0.045*
H6B2	0.2942	0.1930	0.6301	0.045*
C3A	0.06030 (12)	0.94872 (8)	0.25444 (5)	0.0233 (2)
C2B	0.05556 (16)	0.40251 (8)	0.72672 (5)	0.0293 (3)
H2B1	0.0181	0.4455	0.7474	0.044*
C18A	0.39226 (13)	0.90354 (9)	0.32830 (5)	0.0266 (2)
H18A	0.4395	0.9428	0.3511	0.040*
H18B	0.4013	0.9170	0.2882	0.040*
H18C	0.4255	0.8490	0.3352	0.040*
C22A	0.20958 (13)	0.97057 (7)	0.66510 (5)	0.0248 (2)
H22A	0.2143	0.9349	0.6981	0.037*
H22B	0.1217	0.9745	0.6524	0.037*
H22C	0.2406	1.0246	0.6753	0.037*
C22B	0.19332 (17)	0.30240 (8)	0.32717 (5)	0.0303 (3)
H22D	0.2002	0.3402	0.2954	0.045*
H22E	0.1042	0.2961	0.3376	0.045*
H22F	0.2281	0.2496	0.3162	0.045*
C18B	0.35245 (15)	0.35250 (10)	0.66832 (7)	0.0363 (3)
H18D	0.3973	0.3121	0.6456	0.054*
H18E	0.3578	0.3376	0.7083	0.054*
H18F	0.3911	0.4059	0.6627	0.054*
C6A	0.25672 (14)	1.05980 (7)	0.37153 (5)	0.0237 (2)
H6A1	0.2174	1.1126	0.3622	0.036*
H6A2	0.3487	1.0642	0.3644	0.036*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
F1A	0.0173 (3)	0.0250 (3)	0.0227 (3)	−0.0003 (2)	−0.0010 (2)	−0.0021 (2)
F1B	0.0192 (3)	0.0228 (3)	0.0193 (3)	−0.0005 (2)	−0.0009 (2)	−0.0017 (2)
C9A	0.0177 (4)	0.0147 (4)	0.0179 (4)	0.0004 (3)	−0.0004 (3)	−0.0024 (3)
O3A	0.0172 (3)	0.0246 (4)	0.0225 (3)	−0.0029 (3)	0.0009 (3)	−0.0004 (3)
O3B	0.0186 (3)	0.0245 (4)	0.0201 (3)	0.0013 (3)	0.0011 (3)	0.0006 (3)
C17A	0.0175 (4)	0.0162 (4)	0.0193 (4)	−0.0006 (3)	−0.0022 (3)	−0.0002 (3)
C8A	0.0196 (4)	0.0146 (4)	0.0179 (4)	−0.0014 (3)	0.0006 (3)	−0.0028 (3)
C9B	0.0192 (4)	0.0169 (4)	0.0184 (4)	0.0010 (3)	−0.0021 (3)	−0.0021 (3)
C17B	0.0178 (4)	0.0171 (4)	0.0204 (4)	0.0005 (3)	0.0035 (3)	0.0004 (3)
C14B	0.0221 (4)	0.0150 (4)	0.0185 (4)	0.0011 (3)	0.0019 (3)	−0.0009 (3)
C13B	0.0175 (4)	0.0144 (4)	0.0205 (4)	0.0005 (3)	0.0020 (3)	−0.0005 (3)
C14A	0.0181 (4)	0.0147 (4)	0.0169 (4)	−0.0014 (3)	0.0003 (3)	−0.0023 (3)
C12B	0.0226 (4)	0.0149 (4)	0.0209 (4)	0.0007 (3)	0.0007 (4)	−0.0009 (3)
C11B	0.0236 (5)	0.0147 (4)	0.0210 (4)	−0.0006 (3)	−0.0020 (4)	−0.0030 (3)
C13A	0.0172 (4)	0.0157 (4)	0.0191 (4)	0.0007 (3)	−0.0015 (3)	−0.0020 (3)
C8B	0.0236 (5)	0.0143 (4)	0.0208 (4)	0.0025 (3)	0.0007 (4)	0.0000 (3)
O5A	0.0410 (5)	0.0171 (3)	0.0343 (5)	0.0020 (4)	−0.0085 (4)	0.0006 (3)
C1A	0.0302 (5)	0.0183 (4)	0.0194 (4)	0.0009 (4)	−0.0006 (4)	−0.0039 (3)
O4B	0.0309 (5)	0.0277 (4)	0.0365 (5)	0.0019 (4)	0.0169 (4)	0.0048 (4)
C10A	0.0217 (4)	0.0172 (4)	0.0175 (4)	0.0004 (3)	0.0004 (3)	−0.0031 (3)
C11A	0.0287 (5)	0.0153 (4)	0.0201 (4)	0.0024 (4)	−0.0010 (4)	−0.0032 (3)
C20A	0.0262 (5)	0.0182 (4)	0.0214 (4)	0.0007 (4)	−0.0043 (4)	0.0000 (4)
C10B	0.0290 (5)	0.0186 (4)	0.0191 (4)	0.0017 (4)	−0.0047 (4)	−0.0009 (3)
O2B	0.0273 (4)	0.0244 (4)	0.0329 (4)	−0.0051 (3)	−0.0067 (4)	−0.0067 (3)
C5A	0.0252 (5)	0.0169 (4)	0.0178 (4)	−0.0008 (4)	0.0022 (4)	−0.0016 (3)
C16B	0.0265 (5)	0.0175 (4)	0.0208 (4)	0.0030 (4)	0.0043 (4)	−0.0011 (3)
C5B	0.0334 (6)	0.0184 (4)	0.0169 (4)	0.0031 (4)	−0.0018 (4)	−0.0004 (3)
C4A	0.0276 (5)	0.0199 (4)	0.0195 (4)	0.0011 (4)	0.0009 (4)	0.0003 (3)
C19B	0.0186 (4)	0.0271 (5)	0.0314 (5)	−0.0006 (4)	0.0012 (4)	−0.0003 (4)
C12A	0.0300 (5)	0.0154 (4)	0.0198 (4)	−0.0002 (4)	−0.0040 (4)	−0.0024 (3)
C16A	0.0201 (4)	0.0176 (4)	0.0188 (4)	−0.0012 (3)	−0.0034 (3)	−0.0021 (3)
O5B	0.0440 (6)	0.0169 (3)	0.0345 (5)	−0.0038 (4)	0.0157 (4)	−0.0010 (3)
C1B	0.0441 (7)	0.0190 (4)	0.0179 (4)	0.0034 (5)	−0.0070 (5)	−0.0041 (4)
C4B	0.0366 (6)	0.0220 (5)	0.0184 (4)	−0.0006 (5)	−0.0012 (4)	−0.0006 (4)
C20B	0.0245 (5)	0.0191 (4)	0.0213 (4)	−0.0006 (4)	0.0047 (4)	0.0005 (3)
C15B	0.0347 (6)	0.0162 (4)	0.0214 (4)	0.0047 (4)	0.0046 (4)	−0.0014 (3)
C15A	0.0307 (5)	0.0165 (4)	0.0183 (4)	−0.0045 (4)	−0.0005 (4)	−0.0027 (3)
C7B	0.0452 (7)	0.0157 (4)	0.0204 (4)	0.0008 (5)	0.0051 (5)	−0.0005 (4)
O1A	0.0342 (5)	0.0330 (5)	0.0250 (4)	−0.0014 (4)	−0.0078 (4)	0.0034 (4)
O2A	0.0365 (5)	0.0293 (4)	0.0313 (4)	0.0157 (4)	0.0033 (4)	−0.0052 (4)
O4A	0.0340 (5)	0.0256 (4)	0.0395 (5)	0.0012 (4)	−0.0192 (4)	0.0014 (4)
C21B	0.0276 (5)	0.0188 (4)	0.0268 (5)	0.0005 (4)	0.0064 (4)	0.0023 (4)
C7A	0.0348 (6)	0.0154 (4)	0.0191 (4)	0.0003 (4)	0.0012 (4)	−0.0017 (3)
C2A	0.0305 (5)	0.0224 (5)	0.0194 (4)	−0.0027 (4)	−0.0022 (4)	−0.0031 (4)
C3B	0.0360 (6)	0.0292 (5)	0.0167 (4)	0.0046 (5)	−0.0013 (4)	−0.0021 (4)
C21A	0.0321 (6)	0.0188 (4)	0.0259 (5)	−0.0025 (4)	−0.0039 (4)	0.0024 (4)
C19A	0.0178 (4)	0.0326 (6)	0.0291 (5)	0.0062 (4)	−0.0005 (4)	−0.0013 (4)
O1B	0.0491 (7)	0.0399 (5)	0.0267 (4)	0.0044 (5)	0.0103 (5)	0.0000 (4)
C6B	0.0500 (8)	0.0174 (4)	0.0223 (5)	0.0065 (5)	0.0064 (5)	0.0013 (4)
C3A	0.0250 (5)	0.0251 (5)	0.0196 (4)	−0.0015 (4)	0.0003 (4)	0.0005 (4)
C2B	0.0466 (8)	0.0247 (5)	0.0166 (4)	0.0084 (5)	−0.0027 (5)	−0.0036 (4)
C18A	0.0236 (5)	0.0317 (6)	0.0245 (5)	0.0016 (4)	0.0055 (4)	−0.0023 (4)
C22A	0.0318 (6)	0.0234 (5)	0.0191 (4)	0.0003 (4)	−0.0002 (4)	−0.0037 (4)
C22B	0.0446 (7)	0.0223 (5)	0.0240 (5)	0.0021 (5)	−0.0010 (5)	−0.0045 (4)
C18B	0.0314 (6)	0.0398 (7)	0.0375 (7)	−0.0005 (6)	−0.0145 (6)	0.0082 (6)
C6A	0.0354 (6)	0.0172 (4)	0.0186 (4)	−0.0037 (4)	0.0006 (4)	−0.0013 (3)

Geometric parameters (Å, º) top

F1A—C9A	1.4260 (13)	C16B—H16B	0.9800
F1B—C9B	1.4258 (13)	C5B—C4B	1.3425 (18)
C9A—C8A	1.5371 (14)	C5B—C6B	1.4970 (16)
C9A—C11A	1.5444 (15)	C4A—C3A	1.4567 (17)
C9A—C10A	1.5690 (15)	C4A—H4A	0.9300
O3A—C17A	1.4273 (14)	C19B—H19A	0.9600
O3A—H3A	0.8200	C19B—H19B	0.9600
O3B—C17B	1.4241 (14)	C19B—H19C	0.9600
O3B—H3B	0.8200	C12A—H12C	0.9700
C17A—C20A	1.5249 (15)	C12A—H12D	0.9700
C17A—C16A	1.5605 (15)	C16A—C22A	1.5215 (16)
C17A—C13A	1.5690 (15)	C16A—C15A	1.5580 (15)
C8A—C14A	1.5279 (14)	C16A—H16A	0.9800
C8A—C7A	1.5300 (15)	O5B—C21B	1.4167 (15)
C8A—H8A	0.9800	O5B—H5B	0.8200
C9B—C8B	1.5413 (15)	C1B—C2B	1.338 (2)
C9B—C11B	1.5472 (15)	C1B—H1B	0.9300
C9B—C10B	1.5715 (15)	C4B—C3B	1.4564 (17)
C17B—C20B	1.5208 (15)	C4B—H4B	0.9300
C17B—C16B	1.5571 (15)	C20B—C21B	1.5173 (16)
C17B—C13B	1.5654 (15)	C15B—H15A	0.9700
C14B—C8B	1.5247 (15)	C15B—H15B	0.9700
C14B—C15B	1.5359 (15)	C15A—H15C	0.9700
C14B—C13B	1.5384 (14)	C15A—H15D	0.9700
C14B—H14B	0.9800	C7B—C6B	1.5359 (17)
C13B—C12B	1.5315 (15)	C7B—H7B1	0.9700
C13B—C19B	1.5460 (16)	C7B—H7B2	0.9700
C14A—C15A	1.5312 (14)	O1A—C3A	1.2369 (15)
C14A—C13A	1.5406 (14)	O2A—H2A	0.8200
C14A—H14A	0.9800	C21B—H21A	0.9700
C12B—C11B	1.5454 (15)	C21B—H21B	0.9700
C12B—H12A	0.9700	C7A—C6A	1.5317 (16)
C12B—H12B	0.9700	C7A—H7A1	0.9700
C11B—O2B	1.4203 (15)	C7A—H7A2	0.9700
C11B—H11B	0.9800	C2A—C3A	1.4654 (17)
C13A—C12A	1.5276 (15)	C2A—H2A1	0.9300
C13A—C19A	1.5391 (16)	C3B—O1B	1.2330 (17)
C8B—C7B	1.5349 (16)	C3B—C2B	1.4640 (19)
C8B—H8B	0.9800	C21A—H21C	0.9700
O5A—C21A	1.4106 (16)	C21A—H21D	0.9700
O5A—H5A	0.8200	C19A—H19D	0.9600
C1A—C2A	1.3385 (17)	C19A—H19E	0.9600
C1A—C10A	1.5018 (15)	C19A—H19F	0.9600
C1A—H1A	0.9300	C6B—H6B1	0.9700
O4B—C20B	1.2169 (15)	C6B—H6B2	0.9700
C10A—C5A	1.5125 (15)	C2B—H2B1	0.9300
C10A—C18A	1.5627 (17)	C18A—H18A	0.9600
C11A—O2A	1.4205 (16)	C18A—H18B	0.9600
C11A—C12A	1.5404 (16)	C18A—H18C	0.9600
C11A—H11A	0.9800	C22A—H22A	0.9600
C20A—O4A	1.2158 (16)	C22A—H22B	0.9600
C20A—C21A	1.5211 (17)	C22A—H22C	0.9600
C10B—C1B	1.4998 (17)	C22B—H22D	0.9600
C10B—C5B	1.5179 (17)	C22B—H22E	0.9600
C10B—C18B	1.5588 (19)	C22B—H22F	0.9600
O2B—H2B	0.8200	C18B—H18D	0.9600
C5A—C4A	1.3469 (16)	C18B—H18E	0.9600
C5A—C6A	1.4953 (16)	C18B—H18F	0.9600
C16B—C22B	1.5239 (18)	C6A—H6A1	0.9700
C16B—C15B	1.5582 (16)	C6A—H6A2	0.9700

F1A—C9A—C8A	106.27 (8)	H19A—C19B—H19B	109.5
F1A—C9A—C11A	102.97 (9)	C13B—C19B—H19C	109.5
C8A—C9A—C11A	114.32 (9)	H19A—C19B—H19C	109.5
F1A—C9A—C10A	103.84 (8)	H19B—C19B—H19C	109.5
C8A—C9A—C10A	112.76 (8)	C13A—C12A—C11A	113.00 (9)
C11A—C9A—C10A	115.11 (8)	C13A—C12A—H12C	109.0
C17A—O3A—H3A	109.5	C11A—C12A—H12C	109.0
C17B—O3B—H3B	109.5	C13A—C12A—H12D	109.0
O3A—C17A—C20A	108.59 (9)	C11A—C12A—H12D	109.0
O3A—C17A—C16A	112.57 (9)	H12C—C12A—H12D	107.8
C20A—C17A—C16A	113.93 (9)	C22A—C16A—C15A	113.10 (9)
O3A—C17A—C13A	107.62 (8)	C22A—C16A—C17A	113.28 (9)
C20A—C17A—C13A	111.19 (9)	C15A—C16A—C17A	105.38 (8)
C16A—C17A—C13A	102.69 (8)	C22A—C16A—H16A	108.3
C14A—C8A—C7A	110.95 (8)	C15A—C16A—H16A	108.3
C14A—C8A—C9A	109.35 (8)	C17A—C16A—H16A	108.3
C7A—C8A—C9A	111.18 (9)	C21B—O5B—H5B	109.5
C14A—C8A—H8A	108.4	C2B—C1B—C10B	123.91 (12)
C7A—C8A—H8A	108.4	C2B—C1B—H1B	118.0
C9A—C8A—H8A	108.4	C10B—C1B—H1B	118.0
F1B—C9B—C8B	106.37 (8)	C5B—C4B—C3B	122.10 (12)
F1B—C9B—C11B	103.47 (8)	C5B—C4B—H4B	118.9
C8B—C9B—C11B	113.96 (9)	C3B—C4B—H4B	118.9
F1B—C9B—C10B	103.96 (9)	O4B—C20B—C21B	118.96 (11)
C8B—C9B—C10B	112.51 (9)	O4B—C20B—C17B	122.91 (11)
C11B—C9B—C10B	115.16 (9)	C21B—C20B—C17B	118.10 (10)
O3B—C17B—C20B	108.76 (9)	C14B—C15B—C16B	104.46 (9)
O3B—C17B—C16B	112.99 (9)	C14B—C15B—H15A	110.9
C20B—C17B—C16B	113.06 (9)	C16B—C15B—H15A	110.9
O3B—C17B—C13B	107.37 (8)	C14B—C15B—H15B	110.9
C20B—C17B—C13B	111.81 (9)	C16B—C15B—H15B	110.9
C16B—C17B—C13B	102.64 (8)	H15A—C15B—H15B	108.9
C8B—C14B—C15B	118.48 (9)	C14A—C15A—C16A	105.23 (8)
C8B—C14B—C13B	114.13 (9)	C14A—C15A—H15C	110.7
C15B—C14B—C13B	104.79 (9)	C16A—C15A—H15C	110.7
C8B—C14B—H14B	106.2	C14A—C15A—H15D	110.7
C15B—C14B—H14B	106.2	C16A—C15A—H15D	110.7
C13B—C14B—H14B	106.2	H15C—C15A—H15D	108.8
C12B—C13B—C14B	107.80 (8)	C6B—C7B—C8B	113.25 (11)
C12B—C13B—C19B	110.92 (9)	C6B—C7B—H7B1	108.9
C14B—C13B—C19B	113.09 (9)	C8B—C7B—H7B1	108.9
C12B—C13B—C17B	116.66 (9)	C6B—C7B—H7B2	108.9
C14B—C13B—C17B	98.75 (8)	C8B—C7B—H7B2	108.9
C19B—C13B—C17B	109.16 (9)	H7B1—C7B—H7B2	107.7
C8A—C14A—C15A	118.52 (8)	C11A—O2A—H2A	109.5
C8A—C14A—C13A	113.08 (8)	O5B—C21B—C20B	110.37 (10)
C15A—C14A—C13A	104.17 (8)	O5B—C21B—H21A	109.6
C8A—C14A—H14A	106.8	C20B—C21B—H21A	109.6
C15A—C14A—H14A	106.8	O5B—C21B—H21B	109.6
C13A—C14A—H14A	106.8	C20B—C21B—H21B	109.6
C13B—C12B—C11B	112.78 (9)	H21A—C21B—H21B	108.1
C13B—C12B—H12A	109.0	C8A—C7A—C6A	112.13 (9)
C11B—C12B—H12A	109.0	C8A—C7A—H7A1	109.2
C13B—C12B—H12B	109.0	C6A—C7A—H7A1	109.2
C11B—C12B—H12B	109.0	C8A—C7A—H7A2	109.2
H12A—C12B—H12B	107.8	C6A—C7A—H7A2	109.2
O2B—C11B—C12B	111.14 (10)	H7A1—C7A—H7A2	107.9
O2B—C11B—C9B	109.35 (9)	C1A—C2A—C3A	121.24 (11)
C12B—C11B—C9B	112.69 (8)	C1A—C2A—H2A1	119.4
O2B—C11B—H11B	107.8	C3A—C2A—H2A1	119.4
C12B—C11B—H11B	107.8	O1B—C3B—C4B	121.56 (13)
C9B—C11B—H11B	107.8	O1B—C3B—C2B	121.30 (12)
C12A—C13A—C19A	111.97 (10)	C4B—C3B—C2B	117.10 (11)
C12A—C13A—C14A	107.28 (8)	O5A—C21A—C20A	111.41 (11)
C19A—C13A—C14A	112.41 (10)	O5A—C21A—H21C	109.3
C12A—C13A—C17A	116.09 (9)	C20A—C21A—H21C	109.3
C19A—C13A—C17A	108.95 (9)	O5A—C21A—H21D	109.3
C14A—C13A—C17A	99.55 (8)	C20A—C21A—H21D	109.3
C14B—C8B—C7B	110.11 (9)	H21C—C21A—H21D	108.0
C14B—C8B—C9B	109.20 (8)	C13A—C19A—H19D	109.5
C7B—C8B—C9B	110.51 (9)	C13A—C19A—H19E	109.5
C14B—C8B—H8B	109.0	H19D—C19A—H19E	109.5
C7B—C8B—H8B	109.0	C13A—C19A—H19F	109.5
C9B—C8B—H8B	109.0	H19D—C19A—H19F	109.5
C21A—O5A—H5A	109.5	H19E—C19A—H19F	109.5
C2A—C1A—C10A	124.04 (10)	C5B—C6B—C7B	111.34 (10)
C2A—C1A—H1A	118.0	C5B—C6B—H6B1	109.4
C10A—C1A—H1A	118.0	C7B—C6B—H6B1	109.4
C1A—C10A—C5A	112.73 (9)	C5B—C6B—H6B2	109.4
C1A—C10A—C18A	105.79 (9)	C7B—C6B—H6B2	109.4
C5A—C10A—C18A	106.63 (9)	H6B1—C6B—H6B2	108.0
C1A—C10A—C9A	110.39 (9)	O1A—C3A—C4A	121.07 (11)
C5A—C10A—C9A	107.35 (8)	O1A—C3A—C2A	121.95 (11)
C18A—C10A—C9A	114.00 (9)	C4A—C3A—C2A	116.97 (10)
O2A—C11A—C12A	110.54 (10)	C1B—C2B—C3B	121.16 (11)
O2A—C11A—C9A	108.73 (10)	C1B—C2B—H2B1	119.4
C12A—C11A—C9A	113.42 (9)	C3B—C2B—H2B1	119.4
O2A—C11A—H11A	108.0	C10A—C18A—H18A	109.5
C12A—C11A—H11A	108.0	C10A—C18A—H18B	109.5
C9A—C11A—H11A	108.0	H18A—C18A—H18B	109.5
O4A—C20A—C21A	118.45 (11)	C10A—C18A—H18C	109.5
O4A—C20A—C17A	123.97 (11)	H18A—C18A—H18C	109.5
C21A—C20A—C17A	117.49 (10)	H18B—C18A—H18C	109.5
C1B—C10B—C5B	112.55 (11)	C16A—C22A—H22A	109.5
C1B—C10B—C18B	106.36 (11)	C16A—C22A—H22B	109.5
C5B—C10B—C18B	107.37 (10)	H22A—C22A—H22B	109.5
C1B—C10B—C9B	109.70 (9)	C16A—C22A—H22C	109.5
C5B—C10B—C9B	107.12 (9)	H22A—C22A—H22C	109.5
C18B—C10B—C9B	113.83 (11)	H22B—C22A—H22C	109.5
C11B—O2B—H2B	109.5	C16B—C22B—H22D	109.5
C4A—C5A—C6A	121.58 (10)	C16B—C22B—H22E	109.5
C4A—C5A—C10A	122.30 (10)	H22D—C22B—H22E	109.5
C6A—C5A—C10A	116.12 (10)	C16B—C22B—H22F	109.5
C22B—C16B—C17B	114.13 (10)	H22D—C22B—H22F	109.5
C22B—C16B—C15B	113.98 (10)	H22E—C22B—H22F	109.5
C17B—C16B—C15B	105.42 (9)	C10B—C18B—H18D	109.5
C22B—C16B—H16B	107.7	C10B—C18B—H18E	109.5
C17B—C16B—H16B	107.7	H18D—C18B—H18E	109.5
C15B—C16B—H16B	107.7	C10B—C18B—H18F	109.5
C4B—C5B—C6B	121.46 (11)	H18D—C18B—H18F	109.5
C4B—C5B—C10B	122.51 (10)	H18E—C18B—H18F	109.5
C6B—C5B—C10B	115.98 (11)	C5A—C6A—C7A	110.77 (9)
C5A—C4A—C3A	122.54 (11)	C5A—C6A—H6A1	109.5
C5A—C4A—H4A	118.7	C7A—C6A—H6A1	109.5
C3A—C4A—H4A	118.7	C5A—C6A—H6A2	109.5
C13B—C19B—H19A	109.5	C7A—C6A—H6A2	109.5
C13B—C19B—H19B	109.5	H6A1—C6A—H6A2	108.1

F1A—C9A—C8A—C14A	64.37 (10)	C13A—C17A—C20A—C21A	−87.72 (12)
C11A—C9A—C8A—C14A	−48.49 (12)	F1B—C9B—C10B—C1B	−63.68 (12)
C10A—C9A—C8A—C14A	177.50 (9)	C8B—C9B—C10B—C1B	−178.35 (10)
F1A—C9A—C8A—C7A	−58.48 (11)	C11B—C9B—C10B—C1B	48.77 (14)
C11A—C9A—C8A—C7A	−171.34 (9)	F1B—C9B—C10B—C5B	58.76 (11)
C10A—C9A—C8A—C7A	54.65 (12)	C8B—C9B—C10B—C5B	−55.91 (12)
C8B—C14B—C13B—C12B	−60.49 (12)	C11B—C9B—C10B—C5B	171.21 (9)
C15B—C14B—C13B—C12B	168.31 (9)	F1B—C9B—C10B—C18B	177.29 (10)
C8B—C14B—C13B—C19B	62.51 (12)	C8B—C9B—C10B—C18B	62.62 (13)
C15B—C14B—C13B—C19B	−68.69 (12)	C11B—C9B—C10B—C18B	−70.26 (13)
C8B—C14B—C13B—C17B	177.76 (9)	C1A—C10A—C5A—C4A	−3.82 (16)
C15B—C14B—C13B—C17B	46.56 (10)	C18A—C10A—C5A—C4A	111.84 (12)
O3B—C17B—C13B—C12B	−41.59 (12)	C9A—C10A—C5A—C4A	−125.60 (11)
C20B—C17B—C13B—C12B	77.62 (11)	C1A—C10A—C5A—C6A	176.93 (10)
C16B—C17B—C13B—C12B	−160.90 (9)	C18A—C10A—C5A—C6A	−67.41 (12)
O3B—C17B—C13B—C14B	73.47 (10)	C9A—C10A—C5A—C6A	55.15 (12)
C20B—C17B—C13B—C14B	−167.33 (9)	O3B—C17B—C16B—C22B	39.58 (14)
C16B—C17B—C13B—C14B	−45.85 (10)	C20B—C17B—C16B—C22B	−84.50 (13)
O3B—C17B—C13B—C19B	−168.27 (9)	C13B—C17B—C16B—C22B	154.89 (10)
C20B—C17B—C13B—C19B	−49.06 (12)	O3B—C17B—C16B—C15B	−86.25 (12)
C16B—C17B—C13B—C19B	72.41 (11)	C20B—C17B—C16B—C15B	149.67 (10)
C7A—C8A—C14A—C15A	−56.05 (13)	C13B—C17B—C16B—C15B	29.06 (11)
C9A—C8A—C14A—C15A	−179.04 (9)	C1B—C10B—C5B—C4B	−6.03 (17)
C7A—C8A—C14A—C13A	−178.34 (9)	C18B—C10B—C5B—C4B	110.68 (14)
C9A—C8A—C14A—C13A	58.67 (11)	C9B—C10B—C5B—C4B	−126.68 (12)
C14B—C13B—C12B—C11B	55.49 (12)	C1B—C10B—C5B—C6B	176.36 (11)
C19B—C13B—C12B—C11B	−68.82 (12)	C18B—C10B—C5B—C6B	−66.93 (14)
C17B—C13B—C12B—C11B	165.37 (9)	C9B—C10B—C5B—C6B	55.71 (14)
C13B—C12B—C11B—O2B	72.26 (11)	C6A—C5A—C4A—C3A	179.96 (11)
C13B—C12B—C11B—C9B	−50.88 (13)	C10A—C5A—C4A—C3A	0.75 (18)
F1B—C9B—C11B—O2B	168.46 (8)	C19A—C13A—C12A—C11A	−67.56 (13)
C8B—C9B—C11B—O2B	−76.48 (11)	C14A—C13A—C12A—C11A	56.23 (12)
C10B—C9B—C11B—O2B	55.72 (12)	C17A—C13A—C12A—C11A	166.47 (9)
F1B—C9B—C11B—C12B	−67.41 (11)	O2A—C11A—C12A—C13A	73.20 (12)
C8B—C9B—C11B—C12B	47.65 (13)	C9A—C11A—C12A—C13A	−49.20 (14)
C10B—C9B—C11B—C12B	179.85 (10)	O3A—C17A—C16A—C22A	35.60 (13)
C8A—C14A—C13A—C12A	−62.51 (11)	C20A—C17A—C16A—C22A	−88.61 (12)
C15A—C14A—C13A—C12A	167.49 (9)	C13A—C17A—C16A—C22A	151.04 (9)
C8A—C14A—C13A—C19A	61.01 (12)	O3A—C17A—C16A—C15A	−88.55 (11)
C15A—C14A—C13A—C19A	−68.99 (11)	C20A—C17A—C16A—C15A	147.24 (10)
C8A—C14A—C13A—C17A	176.20 (8)	C13A—C17A—C16A—C15A	26.89 (11)
C15A—C14A—C13A—C17A	46.20 (10)	C5B—C10B—C1B—C2B	4.74 (18)
O3A—C17A—C13A—C12A	−40.24 (12)	C18B—C10B—C1B—C2B	−112.57 (15)
C20A—C17A—C13A—C12A	78.57 (12)	C9B—C10B—C1B—C2B	123.89 (13)
C16A—C17A—C13A—C12A	−159.21 (9)	C6B—C5B—C4B—C3B	177.97 (13)
O3A—C17A—C13A—C19A	−167.73 (9)	C10B—C5B—C4B—C3B	0.5 (2)
C20A—C17A—C13A—C19A	−48.92 (12)	O3B—C17B—C20B—O4B	−149.43 (12)
C16A—C17A—C13A—C19A	73.30 (11)	C16B—C17B—C20B—O4B	−23.06 (17)
O3A—C17A—C13A—C14A	74.46 (10)	C13B—C17B—C20B—O4B	92.19 (14)
C20A—C17A—C13A—C14A	−166.73 (9)	O3B—C17B—C20B—C21B	32.40 (14)
C16A—C17A—C13A—C14A	−44.51 (9)	C16B—C17B—C20B—C21B	158.77 (11)
C15B—C14B—C8B—C7B	−56.89 (14)	C13B—C17B—C20B—C21B	−85.98 (13)
C13B—C14B—C8B—C7B	178.97 (10)	C8B—C14B—C15B—C16B	−157.79 (10)
C15B—C14B—C8B—C9B	−178.39 (10)	C13B—C14B—C15B—C16B	−29.16 (12)
C13B—C14B—C8B—C9B	57.46 (12)	C22B—C16B—C15B—C14B	−126.38 (11)
F1B—C9B—C8B—C14B	63.67 (11)	C17B—C16B—C15B—C14B	−0.45 (13)
C11B—C9B—C8B—C14B	−49.68 (12)	C8A—C14A—C15A—C16A	−156.69 (9)
C10B—C9B—C8B—C14B	176.87 (9)	C13A—C14A—C15A—C16A	−30.02 (11)
F1B—C9B—C8B—C7B	−57.60 (12)	C22A—C16A—C15A—C14A	−122.82 (10)
C11B—C9B—C8B—C7B	−170.94 (10)	C17A—C16A—C15A—C14A	1.44 (12)
C10B—C9B—C8B—C7B	55.60 (13)	C14B—C8B—C7B—C6B	−172.42 (11)
C2A—C1A—C10A—C5A	4.26 (17)	C9B—C8B—C7B—C6B	−51.70 (15)
C2A—C1A—C10A—C18A	−111.91 (13)	O4B—C20B—C21B—O5B	−11.52 (17)
C2A—C1A—C10A—C9A	124.30 (13)	C17B—C20B—C21B—O5B	166.72 (10)
F1A—C9A—C10A—C1A	−62.23 (11)	C14A—C8A—C7A—C6A	−174.94 (10)
C8A—C9A—C10A—C1A	−176.84 (9)	C9A—C8A—C7A—C6A	−53.01 (13)
C11A—C9A—C10A—C1A	49.53 (13)	C10A—C1A—C2A—C3A	−1.5 (2)
F1A—C9A—C10A—C5A	61.00 (10)	C5B—C4B—C3B—O1B	−171.12 (13)
C8A—C9A—C10A—C5A	−53.60 (11)	C5B—C4B—C3B—C2B	6.6 (2)
C11A—C9A—C10A—C5A	172.77 (9)	O4A—C20A—C21A—O5A	−10.73 (17)
F1A—C9A—C10A—C18A	178.87 (9)	C17A—C20A—C21A—O5A	165.89 (10)
C8A—C9A—C10A—C18A	64.26 (12)	C4B—C5B—C6B—C7B	128.62 (14)
C11A—C9A—C10A—C18A	−69.37 (12)	C10B—C5B—C6B—C7B	−53.75 (17)
F1A—C9A—C11A—O2A	166.65 (8)	C8B—C7B—C6B—C5B	49.95 (18)
C8A—C9A—C11A—O2A	−78.53 (11)	C5A—C4A—C3A—O1A	−177.02 (12)
C10A—C9A—C11A—O2A	54.38 (12)	C5A—C4A—C3A—C2A	2.28 (18)
F1A—C9A—C11A—C12A	−69.95 (11)	C1A—C2A—C3A—O1A	177.40 (13)
C8A—C9A—C11A—C12A	44.87 (14)	C1A—C2A—C3A—C4A	−1.90 (19)
C10A—C9A—C11A—C12A	177.78 (10)	C10B—C1B—C2B—C3B	2.1 (2)
O3A—C17A—C20A—O4A	−153.08 (12)	O1B—C3B—C2B—C1B	169.83 (14)
C16A—C17A—C20A—O4A	−26.76 (17)	C4B—C3B—C2B—C1B	−7.9 (2)
C13A—C17A—C20A—O4A	88.69 (14)	C4A—C5A—C6A—C7A	125.08 (12)
O3A—C17A—C20A—C21A	30.50 (14)	C10A—C5A—C6A—C7A	−55.67 (14)
C16A—C17A—C20A—C21A	156.82 (10)	C8A—C7A—C6A—C5A	52.32 (14)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3A—H3A···O1Bⁱ	0.82	2.15	2.937 (1)	160
O3B—H3B···O1Aⁱⁱ	0.82	1.99	2.782 (1)	163
O2B—H2B···O5A	0.82	2.02	2.814 (1)	163
O5B—H5B···O1Bⁱⁱⁱ	0.82	2.65	3.192 (2)	125
O2A—H2A···O5B	0.82	2.07	2.823 (2)	153

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

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