An empirical correction for the influence of low-energy contamination

Low-energy contamination caused by focusing multilayer optics has been known for a long time. So far, the only method to avoid this problem is attenuation by interposition of a low-density material foil into the beam. However, attenuation lowers the intensity, which might be crucial, especially for charge density data collection, and is of course not possible for already measured data. In this article, an empirical correction is proposed as an alternative or addition. The low-energy contamination mainly affects the reflections with indices 3h 3k 3l. In the program SADABS, a 3λ correction in analogy to the earlier 2/λ correction is now implemented. The correction factor can be determined from the model, but for most cases, a default value depending on the experimental settings is acceptable. Alternatively, the correction can be refined in SHELXL, similarly to a twin refinement. An investigation of several data sets collected with and without attenuation revealed that the empirical correction and attenuation lead to similar improvements. The empirical correction is of special interest for charge density investigations, where the loss of intensity could hinder the data collection up to very high resolution. Here, the improvements in the model, especially for the noise level of the residual density, are even more pronounced.

Computing details

Data collection: APEX2 v2012.2 for 1_corr, 1_filter, 1_uncorr, 2_corr, 2_filter, 2_uncorr, 3_corr, 3_filter, 3_uncorr, 4_corr, 4_filter, 4_uncorr, 5_corr, 5_filter, 5_uncorr. Cell refinement: SAINT V8.30C for 1_corr, 1_filter, 1_uncorr, 2_corr, 2_filter, 2_uncorr, 3_corr, 3_filter, 3_uncorr, 5_corr, 5_filter, 5_uncorr; SAINT V8.34A for 4_corr, 4_filter, 4_uncorr. Data reduction: SAINT V8.30C for 1_corr, 1_filter, 1_uncorr, 2_corr, 2_filter, 2_uncorr, 3_corr, 3_filter, 3_uncorr, 5_corr, 5_filter, 5_uncorr; SAINT V8.34A for 4_corr, 4_filter, 4_uncorr. Program(s) used to solve structure: SHELXT (G.M.Sheldrick,Acta Cryst.(2015)A71,3-8) for 1_corr, 1_filter, 1_uncorr, 2_corr, 2_filter, 2_uncorr, 3_corr, 3_filter, 3_uncorr, 4_corr, 4_filter, 4_uncorr, 5_corr, 5_filter, 5_uncorr. Program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014) for 1_corr, 1_filter, 1_uncorr, 2_corr, 2_filter, 2_uncorr, 3_corr, 3_filter, 3_uncorr, 4_corr, 4_filter, 4_uncorr, 5_corr, 5_filter, 5_uncorr; Volkov et al., (2006) for spanh_3lcorr, spanh_3lnocorr. Molecular graphics: Mercury CSD 3.3 (Build RC5) for 1_corr, 1_filter, 1_uncorr, 2_corr, 2_filter, 2_uncorr, 3_corr, 3_filter, 3_uncorr, 4_corr, 4_filter, 4_uncorr, 5_corr, 5_filter, 5_uncorr; Volkov et al., (2006) for spanh_3lcorr, spanh_3lnocorr. Software used to prepare material for publication: Mercury CSD 3.3 (Build RC5) for 1_corr, 1_filter, 1_uncorr, 2_corr, 2_filter, 2_uncorr, 3_corr, 3_filter, 3_uncorr, 4_corr, 4_filter, 4_uncorr, 5_corr, 5_filter, 5_uncorr; Volkov et al., (2006) for spanh_3lcorr, spanh_3lnocorr.

(1_corr)

Crystal data

C28H18N2	F(000) = 800
Mr = 382.44	Dx = 1.383 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 13.5559 (13) Å	Cell parameters from 7097 reflections
b = 12.2134 (12) Å	θ = 2.4–25.5°
c = 12.6643 (12) Å	µ = 0.08 mm^−1
β = 118.8339 (17)°	T = 100 K
V = 1836.8 (3) Å^3	Block
Z = 4	0.32 × 0.25 × 0.10 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	1697 independent reflections
Radiation source: INCOATEC Microsource	1530 reflections with I > 2σ(I)
ω scans	θmax = 25.5°, θmin = 2.4°
Absorption correction: multi-scan SADABS2015/1	h = −16→14
Tmin = 0.709, Tmax = 0.745	k = 0→14
1697 measured reflections	l = 0→15

Refinement

Refinement on F^2	123 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.111	w = 1/[σ^2(Fo^2) + (0.0483P)^2 + 1.9011P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max < 0.001
1697 reflections	Δρmax = 0.27 e Å^−3
137 parameters	Δρmin = −0.18 e Å^−3

Special details

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

Refinement. Refined as a 2-component twin.

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

	x	y	z	Uiso*/Ueq
N1	0.89762 (10)	0.62822 (10)	0.48827 (10)	0.0234 (3)
C1	0.83923 (12)	0.55154 (11)	0.51140 (12)	0.0222 (3)
C2	0.90131 (13)	0.46550 (12)	0.59283 (13)	0.0266 (3)
H2	0.9812	0.4655	0.6305	0.032*
C4	0.72737 (13)	0.38271 (12)	0.56227 (13)	0.0294 (4)
H4	0.6905	0.3255	0.5805	0.035*
C3	0.84716 (13)	0.38365 (12)	0.61693 (13)	0.0298 (4)
H3	0.8895	0.3265	0.6707	0.036*
C5	0.66564 (12)	0.46320 (12)	0.48433 (13)	0.0258 (3)
H5	0.5859	0.4615	0.4485	0.031*
C6	0.71872 (12)	0.55042 (11)	0.45539 (12)	0.0220 (3)
C7	0.65798 (12)	0.63304 (11)	0.37060 (12)	0.0214 (3)
C8	0.71820 (12)	0.71355 (11)	0.34557 (12)	0.0219 (3)
C9	0.66656 (12)	0.80336 (12)	0.26418 (13)	0.0245 (3)
H9	0.5870	0.8109	0.2243	0.029*
C10	0.72952 (13)	0.87772 (12)	0.24322 (13)	0.0272 (3)
H10	0.6937	0.9367	0.1892	0.033*
C11	0.84938 (13)	0.86773 (12)	0.30207 (13)	0.0274 (3)
H11	0.8925	0.9188	0.2848	0.033*
C12	0.90181 (12)	0.78648 (12)	0.38182 (13)	0.0260 (3)
H12	0.9817	0.7822	0.4217	0.031*
C13	0.83917 (12)	0.70670 (11)	0.40729 (12)	0.0218 (3)
C14	0.53291 (12)	0.63329 (11)	0.30970 (13)	0.0237 (3)
H14	0.4976	0.6335	0.3588	0.028*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0229 (6)	0.0253 (6)	0.0207 (6)	0.0002 (5)	0.0094 (5)	−0.0019 (5)
C1	0.0252 (7)	0.0230 (7)	0.0175 (7)	−0.0001 (6)	0.0096 (6)	−0.0037 (5)
C2	0.0262 (7)	0.0295 (8)	0.0215 (7)	0.0041 (6)	0.0094 (6)	0.0005 (6)
C4	0.0376 (9)	0.0248 (8)	0.0268 (8)	−0.0043 (6)	0.0162 (7)	0.0005 (6)
C3	0.0362 (8)	0.0266 (8)	0.0230 (7)	0.0060 (6)	0.0114 (7)	0.0042 (6)
C5	0.0258 (7)	0.0268 (7)	0.0233 (7)	−0.0029 (6)	0.0107 (6)	−0.0023 (6)
C6	0.0263 (7)	0.0217 (7)	0.0185 (7)	0.0001 (5)	0.0113 (6)	−0.0035 (5)
C7	0.0231 (7)	0.0221 (7)	0.0179 (7)	−0.0001 (6)	0.0090 (6)	−0.0032 (5)
C8	0.0254 (7)	0.0222 (7)	0.0176 (6)	0.0003 (6)	0.0100 (6)	−0.0033 (5)
C9	0.0247 (7)	0.0246 (7)	0.0221 (7)	0.0011 (6)	0.0096 (6)	−0.0008 (6)
C10	0.0335 (8)	0.0241 (8)	0.0234 (7)	0.0006 (6)	0.0133 (6)	0.0031 (6)
C11	0.0309 (8)	0.0269 (8)	0.0281 (8)	−0.0062 (6)	0.0171 (6)	−0.0017 (6)
C12	0.0237 (7)	0.0286 (8)	0.0264 (7)	−0.0043 (6)	0.0127 (6)	−0.0046 (6)
C13	0.0248 (7)	0.0216 (7)	0.0190 (7)	−0.0001 (5)	0.0105 (6)	−0.0045 (5)
C14	0.0229 (7)	0.0225 (7)	0.0254 (7)	0.0000 (6)	0.0113 (6)	0.0004 (6)

Geometric parameters (Å, º)

N1—C1	1.3465 (19)	C7—C14	1.486 (2)
N1—C13	1.3470 (18)	C8—C9	1.435 (2)
C1—C2	1.428 (2)	C8—C13	1.439 (2)
C1—C6	1.433 (2)	C9—C10	1.357 (2)
C2—C3	1.359 (2)	C9—H9	0.9500
C2—H2	0.9500	C10—C11	1.429 (2)
C4—C5	1.358 (2)	C10—H10	0.9500
C4—C3	1.425 (2)	C11—C12	1.348 (2)
C4—H4	0.9500	C11—H11	0.9500
C3—H3	0.9500	C12—C13	1.428 (2)
C5—C6	1.429 (2)	C12—H12	0.9500
C5—H5	0.9500	C14—C14^i	1.335 (3)
C6—C7	1.413 (2)	C14—H14	0.9500
C7—C8	1.408 (2)
C1—N1—C13	117.96 (12)	C7—C8—C9	124.08 (13)
N1—C1—C2	117.74 (13)	C7—C8—C13	118.01 (13)
N1—C1—C6	123.25 (13)	C9—C8—C13	117.90 (13)
C2—C1—C6	118.97 (13)	C10—C9—C8	121.13 (13)
C3—C2—C1	120.63 (14)	C10—C9—H9	119.4
C3—C2—H2	119.7	C8—C9—H9	119.4
C1—C2—H2	119.7	C9—C10—C11	120.32 (14)
C5—C4—C3	120.36 (14)	C9—C10—H10	119.8
C5—C4—H4	119.8	C11—C10—H10	119.8
C3—C4—H4	119.8	C12—C11—C10	120.63 (14)
C2—C3—C4	120.59 (14)	C12—C11—H11	119.7
C2—C3—H3	119.7	C10—C11—H11	119.7
C4—C3—H3	119.7	C11—C12—C13	121.03 (14)
C4—C5—C6	121.08 (14)	C11—C12—H12	119.5
C4—C5—H5	119.5	C13—C12—H12	119.5
C6—C5—H5	119.5	N1—C13—C12	117.52 (13)
C7—C6—C5	123.13 (13)	N1—C13—C8	123.55 (13)
C7—C6—C1	118.46 (13)	C12—C13—C8	118.93 (13)
C5—C6—C1	118.36 (13)	C14^i—C14—C7	124.05 (17)
C8—C7—C6	118.76 (13)	C14^i—C14—H14	118.0
C8—C7—C14	121.46 (12)	C7—C14—H14	118.0
C6—C7—C14	119.78 (12)

Symmetry code: (i) −x+1, y, −z+1/2.

(1_filter)

Crystal data

C28H18N2	F(000) = 800
Mr = 382.44	Dx = 1.384 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 13.5537 (16) Å	Cell parameters from 7384 reflections
b = 12.2132 (15) Å	θ = 2.4–25.5°
c = 12.6619 (15) Å	µ = 0.08 mm^−1
β = 118.836 (2)°	T = 100 K
V = 1836.1 (4) Å^3	Block
Z = 4	0.32 × 0.25 × 0.10 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	1549 reflections with I > 2σ(I)
Radiation source: INCOATEC Microsource	Rint = 0.026
ω scans	θmax = 25.6°, θmin = 2.4°
Absorption correction: multi-scan SADABS2015/1	h = −16→16
Tmin = 0.706, Tmax = 0.745	k = −14→14
14259 measured reflections	l = −15→15
1707 independent reflections

Refinement

Refinement on F^2	123 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.039	H-atom parameters constrained
wR(F^2) = 0.111	w = 1/[σ^2(Fo^2) + (0.0515P)^2 + 1.5638P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max < 0.001
1707 reflections	Δρmax = 0.27 e Å^−3
136 parameters	Δρmin = −0.19 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
N1	0.89769 (9)	0.62822 (9)	0.48827 (10)	0.0233 (3)
C1	0.83933 (11)	0.55148 (11)	0.51141 (11)	0.0219 (3)
C2	0.90133 (12)	0.46548 (11)	0.59291 (12)	0.0267 (3)
H2	0.9813	0.4654	0.6307	0.032*
C4	0.72732 (13)	0.38276 (11)	0.56223 (12)	0.0291 (3)
H4	0.6904	0.3255	0.5804	0.035*
C3	0.84708 (12)	0.38361 (12)	0.61691 (12)	0.0297 (3)
H3	0.8894	0.3265	0.6706	0.036*
C5	0.66557 (12)	0.46325 (11)	0.48434 (12)	0.0258 (3)
H5	0.5858	0.4615	0.4486	0.031*
C6	0.71858 (11)	0.55046 (11)	0.45529 (11)	0.0217 (3)
C7	0.65796 (11)	0.63307 (10)	0.37061 (11)	0.0214 (3)
C8	0.71815 (11)	0.71360 (10)	0.34543 (11)	0.0215 (3)
C9	0.66659 (11)	0.80344 (11)	0.26419 (12)	0.0243 (3)
H9	0.5870	0.8110	0.2244	0.029*
C10	0.72948 (12)	0.87779 (11)	0.24314 (12)	0.0271 (3)
H10	0.6936	0.9367	0.1890	0.033*
C11	0.84939 (12)	0.86781 (11)	0.30200 (12)	0.0272 (3)
H11	0.8925	0.9190	0.2848	0.033*
C12	0.90194 (12)	0.78632 (11)	0.38186 (12)	0.0261 (3)
H12	0.9818	0.7820	0.4217	0.031*
C13	0.83922 (11)	0.70664 (10)	0.40729 (11)	0.0217 (3)
C14	0.53290 (11)	0.63330 (10)	0.30971 (12)	0.0233 (3)
H14	0.4976	0.6335	0.3588	0.028*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0230 (6)	0.0251 (6)	0.0206 (6)	0.0002 (4)	0.0095 (5)	−0.0020 (4)
C1	0.0247 (7)	0.0231 (7)	0.0170 (6)	0.0003 (5)	0.0092 (5)	−0.0038 (5)
C2	0.0266 (7)	0.0293 (7)	0.0213 (6)	0.0041 (6)	0.0093 (6)	0.0000 (5)
C4	0.0372 (8)	0.0242 (7)	0.0268 (7)	−0.0042 (6)	0.0160 (6)	0.0007 (6)
C3	0.0354 (8)	0.0262 (7)	0.0234 (7)	0.0059 (6)	0.0110 (6)	0.0043 (6)
C5	0.0252 (7)	0.0266 (7)	0.0236 (7)	−0.0029 (5)	0.0102 (6)	−0.0024 (5)
C6	0.0254 (7)	0.0216 (7)	0.0184 (6)	0.0000 (5)	0.0108 (5)	−0.0032 (5)
C7	0.0230 (7)	0.0225 (7)	0.0173 (6)	0.0000 (5)	0.0087 (5)	−0.0033 (5)
C8	0.0237 (7)	0.0223 (7)	0.0176 (6)	0.0003 (5)	0.0093 (5)	−0.0033 (5)
C9	0.0247 (7)	0.0247 (7)	0.0216 (6)	0.0011 (5)	0.0095 (5)	−0.0007 (5)
C10	0.0330 (8)	0.0241 (7)	0.0234 (7)	0.0009 (6)	0.0129 (6)	0.0030 (5)
C11	0.0303 (7)	0.0269 (7)	0.0278 (7)	−0.0063 (6)	0.0168 (6)	−0.0018 (6)
C12	0.0239 (7)	0.0294 (7)	0.0257 (7)	−0.0043 (5)	0.0125 (6)	−0.0047 (5)
C13	0.0248 (7)	0.0217 (6)	0.0186 (6)	0.0000 (5)	0.0104 (5)	−0.0042 (5)
C14	0.0228 (7)	0.0218 (7)	0.0251 (6)	−0.0001 (5)	0.0114 (5)	0.0004 (5)

Geometric parameters (Å, º)

N1—C13	1.3464 (17)	C7—C14	1.4855 (18)
N1—C1	1.3467 (17)	C8—C9	1.4343 (19)
C1—C2	1.4275 (19)	C8—C13	1.4400 (18)
C1—C6	1.4359 (18)	C9—C10	1.3569 (19)
C2—C3	1.359 (2)	C9—H9	0.9500
C2—H2	0.9500	C10—C11	1.430 (2)
C4—C5	1.358 (2)	C10—H10	0.9500
C4—C3	1.425 (2)	C11—C12	1.351 (2)
C4—H4	0.9500	C11—H11	0.9500
C3—H3	0.9500	C12—C13	1.4273 (19)
C5—C6	1.4286 (19)	C12—H12	0.9500
C5—H5	0.9500	C14—C14^i	1.334 (3)
C6—C7	1.4117 (18)	C14—H14	0.9500
C7—C8	1.4090 (18)
C13—N1—C1	117.97 (11)	C7—C8—C9	124.14 (12)
N1—C1—C2	117.81 (12)	C7—C8—C13	117.91 (12)
N1—C1—C6	123.18 (12)	C9—C8—C13	117.94 (12)
C2—C1—C6	118.98 (12)	C10—C9—C8	121.19 (13)
C3—C2—C1	120.63 (13)	C10—C9—H9	119.4
C3—C2—H2	119.7	C8—C9—H9	119.4
C1—C2—H2	119.7	C9—C10—C11	120.30 (13)
C5—C4—C3	120.42 (13)	C9—C10—H10	119.9
C5—C4—H4	119.8	C11—C10—H10	119.9
C3—C4—H4	119.8	C12—C11—C10	120.62 (13)
C2—C3—C4	120.59 (13)	C12—C11—H11	119.7
C2—C3—H3	119.7	C10—C11—H11	119.7
C4—C3—H3	119.7	C11—C12—C13	120.98 (13)
C4—C5—C6	121.10 (13)	C11—C12—H12	119.5
C4—C5—H5	119.4	C13—C12—H12	119.5
C6—C5—H5	119.4	N1—C13—C12	117.45 (12)
C7—C6—C5	123.21 (12)	N1—C13—C8	123.64 (12)
C7—C6—C1	118.46 (12)	C12—C13—C8	118.91 (12)
C5—C6—C1	118.28 (12)	C14^i—C14—C7	124.05 (16)
C8—C7—C6	118.84 (12)	C14^i—C14—H14	118.0
C8—C7—C14	121.43 (11)	C7—C14—H14	118.0
C6—C7—C14	119.74 (12)

Symmetry code: (i) −x+1, y, −z+1/2.

(1_uncorr)

Crystal data

C28H18N2	F(000) = 800
Mr = 382.44	Dx = 1.383 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 13.5559 (13) Å	Cell parameters from 7097 reflections
b = 12.2134 (12) Å	θ = 2.4–25.5°
c = 12.6643 (12) Å	µ = 0.08 mm^−1
β = 118.8339 (17)°	T = 100 K
V = 1836.8 (3) Å^3	Block
Z = 4	0.32 × 0.25 × 0.10 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	1547 reflections with I > 2σ(I)
Radiation source: INCOATEC Microsource	Rint = 0.025
ω scans	θmax = 25.5°, θmin = 2.4°
Absorption correction: multi-scan SADABS2015/1	h = −16→16
Tmin = 0.709, Tmax = 0.745	k = −14→14
14302 measured reflections	l = −15→15
1697 independent reflections

Refinement

Refinement on F^2	123 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.043	H-atom parameters constrained
wR(F^2) = 0.127	w = 1/[σ^2(Fo^2) + (0.0538P)^2 + 2.3981P] where P = (Fo^2 + 2Fc^2)/3
S = 1.12	(Δ/σ)max < 0.001
1697 reflections	Δρmax = 0.24 e Å^−3
136 parameters	Δρmin = −0.20 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
N1	0.89762 (11)	0.62827 (11)	0.48822 (12)	0.0234 (3)
C1	0.83927 (13)	0.55158 (13)	0.51147 (13)	0.0223 (4)
C2	0.90123 (14)	0.46544 (14)	0.59281 (14)	0.0266 (4)
H2	0.9811	0.4654	0.6305	0.032*
C4	0.72735 (15)	0.38273 (14)	0.56217 (15)	0.0294 (4)
H4	0.6905	0.3255	0.5803	0.035*
C3	0.84713 (15)	0.38358 (14)	0.61687 (15)	0.0298 (4)
H3	0.8895	0.3264	0.6706	0.036*
C5	0.66569 (14)	0.46312 (14)	0.48435 (14)	0.0258 (4)
H5	0.5859	0.4614	0.4485	0.031*
C6	0.71866 (13)	0.55038 (13)	0.45544 (13)	0.0219 (4)
C7	0.65794 (13)	0.63308 (13)	0.37064 (13)	0.0214 (4)
C8	0.71819 (13)	0.71357 (13)	0.34545 (14)	0.0220 (4)
C9	0.66659 (14)	0.80336 (13)	0.26419 (14)	0.0244 (4)
H9	0.5870	0.8109	0.2243	0.029*
C10	0.72955 (15)	0.87777 (13)	0.24332 (15)	0.0274 (4)
H10	0.6938	0.9368	0.1894	0.033*
C11	0.84941 (15)	0.86770 (14)	0.30202 (15)	0.0274 (4)
H11	0.8925	0.9187	0.2847	0.033*
C12	0.90182 (14)	0.78644 (14)	0.38179 (15)	0.0259 (4)
H12	0.9817	0.7822	0.4217	0.031*
C13	0.83915 (13)	0.70666 (13)	0.40729 (14)	0.0218 (4)
C14	0.53296 (13)	0.63330 (13)	0.30967 (14)	0.0236 (4)
H14	0.4977	0.6335	0.3588	0.028*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0228 (7)	0.0256 (7)	0.0207 (7)	0.0001 (5)	0.0094 (6)	−0.0019 (5)
C1	0.0254 (8)	0.0232 (8)	0.0174 (7)	−0.0002 (6)	0.0095 (6)	−0.0041 (6)
C2	0.0264 (8)	0.0294 (9)	0.0213 (8)	0.0039 (7)	0.0094 (7)	0.0002 (7)
C4	0.0377 (10)	0.0247 (9)	0.0266 (9)	−0.0043 (7)	0.0160 (8)	0.0004 (7)
C3	0.0360 (10)	0.0266 (9)	0.0230 (8)	0.0057 (7)	0.0113 (7)	0.0040 (7)
C5	0.0254 (8)	0.0269 (8)	0.0234 (8)	−0.0026 (7)	0.0103 (7)	−0.0025 (7)
C6	0.0262 (8)	0.0219 (8)	0.0185 (7)	0.0002 (6)	0.0114 (6)	−0.0037 (6)
C7	0.0233 (8)	0.0223 (8)	0.0176 (7)	−0.0003 (6)	0.0091 (6)	−0.0030 (6)
C8	0.0254 (8)	0.0225 (8)	0.0176 (7)	0.0000 (6)	0.0100 (6)	−0.0029 (6)
C9	0.0245 (8)	0.0245 (8)	0.0222 (8)	0.0011 (6)	0.0097 (7)	−0.0007 (6)
C10	0.0340 (9)	0.0240 (8)	0.0238 (8)	0.0007 (7)	0.0137 (7)	0.0029 (6)
C11	0.0310 (9)	0.0272 (9)	0.0277 (8)	−0.0062 (7)	0.0172 (7)	−0.0016 (7)
C12	0.0236 (8)	0.0287 (9)	0.0259 (8)	−0.0042 (7)	0.0123 (7)	−0.0046 (7)
C13	0.0247 (8)	0.0216 (8)	0.0191 (7)	−0.0001 (6)	0.0106 (6)	−0.0044 (6)
C14	0.0231 (8)	0.0226 (8)	0.0251 (8)	0.0003 (6)	0.0115 (7)	0.0004 (6)

Geometric parameters (Å, º)

N1—C13	1.346 (2)	C7—C14	1.485 (2)
N1—C1	1.347 (2)	C8—C9	1.434 (2)
C1—C2	1.428 (2)	C8—C13	1.439 (2)
C1—C6	1.435 (2)	C9—C10	1.357 (2)
C2—C3	1.359 (2)	C9—H9	0.9500
C2—H2	0.9500	C10—C11	1.429 (2)
C4—C5	1.356 (2)	C10—H10	0.9500
C4—C3	1.425 (3)	C11—C12	1.348 (2)
C4—H4	0.9500	C11—H11	0.9500
C3—H3	0.9500	C12—C13	1.428 (2)
C5—C6	1.428 (2)	C12—H12	0.9500
C5—H5	0.9500	C14—C14^i	1.334 (3)
C6—C7	1.414 (2)	C14—H14	0.9500
C7—C8	1.410 (2)
C13—N1—C1	117.96 (14)	C7—C8—C9	124.08 (15)
N1—C1—C2	117.83 (15)	C7—C8—C13	117.94 (14)
N1—C1—C6	123.25 (14)	C9—C8—C13	117.96 (14)
C2—C1—C6	118.87 (15)	C10—C9—C8	121.12 (15)
C3—C2—C1	120.70 (15)	C10—C9—H9	119.4
C3—C2—H2	119.6	C8—C9—H9	119.4
C1—C2—H2	119.6	C9—C10—C11	120.34 (15)
C5—C4—C3	120.41 (16)	C9—C10—H10	119.8
C5—C4—H4	119.8	C11—C10—H10	119.8
C3—C4—H4	119.8	C12—C11—C10	120.60 (15)
C2—C3—C4	120.53 (15)	C12—C11—H11	119.7
C2—C3—H3	119.7	C10—C11—H11	119.7
C4—C3—H3	119.7	C11—C12—C13	121.04 (15)
C4—C5—C6	121.12 (16)	C11—C12—H12	119.5
C4—C5—H5	119.4	C13—C12—H12	119.5
C6—C5—H5	119.4	N1—C13—C12	117.47 (14)
C7—C6—C5	123.19 (15)	N1—C13—C8	123.65 (14)
C7—C6—C1	118.40 (14)	C12—C13—C8	118.87 (14)
C5—C6—C1	118.35 (15)	C14^i—C14—C7	124.20 (19)
C8—C7—C6	118.79 (14)	C14^i—C14—H14	117.9
C8—C7—C14	121.43 (14)	C7—C14—H14	117.9
C6—C7—C14	119.78 (14)

Symmetry code: (i) −x+1, y, −z+1/2.

(2_corr)

Crystal data

C12H4N4	F(000) = 416
Mr = 204.19	Dx = 1.356 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 8.896 (2) Å	Cell parameters from 6323 reflections
b = 6.9130 (19) Å	θ = 2.5–30.7°
c = 16.439 (5) Å	µ = 0.09 mm^−1
β = 98.290 (3)°	T = 100 K
V = 1000.5 (5) Å^3	Plate
Z = 4	0.18 × 0.13 × 0.06 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	1543 independent reflections
Radiation source: INCOATEC Microsource	1442 reflections with I > 2σ(I)
ω scans	θmax = 30.7°, θmin = 2.5°
Absorption correction: multi-scan SADABS2015/1	h = −12→12
Tmin = 0.718, Tmax = 0.746	k = 0→9
1543 measured reflections	l = 0→23

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.096	w = 1/[σ^2(Fo^2) + (0.0517P)^2 + 0.5563P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max < 0.001
1543 reflections	Δρmax = 0.46 e Å^−3
74 parameters	Δρmin = −0.17 e Å^−3

Special details

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

Refinement. Refined as a 2-component twin.

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

	x	y	z	Uiso*/Ueq
N1	0.30688 (9)	0.75618 (12)	0.23989 (4)	0.02159 (18)
C1	0.65124 (8)	0.52594 (11)	0.48397 (4)	0.01337 (16)
H1	0.7532	0.5422	0.4743	0.016*
N2	−0.02032 (8)	0.56592 (12)	0.40011 (5)	0.02133 (18)
C2	0.53550 (8)	0.57996 (11)	0.42556 (4)	0.01349 (16)
H2	0.5572	0.6338	0.3754	0.016*
C4	0.26081 (8)	0.61022 (11)	0.37927 (5)	0.01357 (16)
C3	0.37907 (8)	0.55637 (10)	0.43887 (4)	0.01240 (16)
C6	0.10475 (9)	0.58526 (11)	0.39042 (5)	0.01540 (16)
C5	0.28657 (9)	0.69138 (11)	0.30188 (5)	0.01578 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0225 (4)	0.0240 (4)	0.0184 (3)	0.0010 (3)	0.0030 (3)	0.0031 (3)
C1	0.0128 (3)	0.0143 (3)	0.0137 (3)	−0.0011 (2)	0.0040 (2)	−0.0005 (2)
N2	0.0165 (3)	0.0264 (4)	0.0211 (3)	−0.0001 (3)	0.0029 (2)	0.0000 (3)
C2	0.0133 (3)	0.0145 (3)	0.0133 (3)	−0.0012 (2)	0.0041 (2)	0.0004 (2)
C4	0.0135 (3)	0.0139 (3)	0.0135 (3)	−0.0006 (2)	0.0025 (2)	−0.0008 (2)
C3	0.0127 (3)	0.0121 (3)	0.0128 (3)	−0.0005 (2)	0.0031 (2)	−0.0011 (2)
C6	0.0156 (3)	0.0162 (3)	0.0141 (3)	0.0003 (3)	0.0010 (2)	−0.0003 (2)
C5	0.0146 (3)	0.0166 (3)	0.0158 (3)	0.0004 (3)	0.0010 (2)	−0.0006 (3)

Geometric parameters (Å, º)

N1—C5	1.1509 (11)	C2—H2	0.9500
C1—C2	1.3552 (11)	C4—C3	1.3813 (11)
C1—C3^i	1.4504 (11)	C4—C6	1.4368 (11)
C1—H1	0.9500	C4—C5	1.4388 (11)
N2—C6	1.1543 (11)	C3—C1^i	1.4505 (11)
C2—C3	1.4489 (11)
C2—C1—C3^i	120.64 (7)	C3—C4—C5	122.02 (7)
C2—C1—H1	119.7	C6—C4—C5	116.09 (7)
C3^i—C1—H1	119.7	C4—C3—C2	120.83 (7)
C1—C2—C3	120.67 (7)	C4—C3—C1^i	120.49 (7)
C1—C2—H2	119.7	C2—C3—C1^i	118.68 (6)
C3—C2—H2	119.7	N2—C6—C4	179.36 (8)
C3—C4—C6	121.89 (7)	N1—C5—C4	179.86 (10)

Symmetry code: (i) −x+1, −y+1, −z+1.

(2_filter)

Crystal data

C12H4N4	F(000) = 416
Mr = 204.19	Dx = 1.361 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 8.8840 (12) Å	Cell parameters from 6067 reflections
b = 6.9036 (9) Å	θ = 2.5–30.7°
c = 16.421 (2) Å	µ = 0.09 mm^−1
β = 98.241 (2)°	T = 100 K
V = 996.7 (2) Å^3	Plate
Z = 4	0.18 × 0.13 × 0.06 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	1432 reflections with I > 2σ(I)
Radiation source: INCOATEC Microsource	Rint = 0.016
ω scans	θmax = 30.7°, θmin = 2.5°
Absorption correction: multi-scan SADABS2015/1	h = −12→12
Tmin = 0.718, Tmax = 0.746	k = −9→9
10375 measured reflections	l = −23→23
1545 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.099	w = 1/[σ^2(Fo^2) + (0.0567P)^2 + 0.4831P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
1545 reflections	Δρmax = 0.47 e Å^−3
73 parameters	Δρmin = −0.19 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
N1	0.30687 (8)	0.24383 (11)	0.23988 (4)	0.02160 (18)
C1	0.65123 (8)	0.47404 (11)	0.48395 (4)	0.01331 (16)
H1	0.7533	0.4578	0.4742	0.016*
N2	−0.02033 (8)	0.43413 (11)	0.40011 (5)	0.02135 (18)
C2	0.53546 (8)	0.42002 (11)	0.42555 (4)	0.01347 (16)
H2	0.5572	0.3661	0.3753	0.016*
C4	0.26078 (8)	0.38973 (11)	0.37923 (4)	0.01353 (16)
C3	0.37905 (8)	0.44364 (10)	0.43889 (4)	0.01239 (16)
C6	0.10468 (9)	0.41472 (11)	0.39038 (5)	0.01544 (17)
C5	0.28653 (8)	0.30871 (11)	0.30187 (5)	0.01573 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0224 (4)	0.0239 (4)	0.0185 (3)	−0.0009 (3)	0.0029 (3)	−0.0033 (3)
C1	0.0128 (3)	0.0141 (3)	0.0137 (3)	0.0011 (2)	0.0041 (2)	0.0005 (2)
N2	0.0163 (3)	0.0267 (4)	0.0212 (3)	0.0002 (3)	0.0029 (2)	−0.0001 (3)
C2	0.0134 (3)	0.0144 (3)	0.0133 (3)	0.0011 (2)	0.0042 (2)	−0.0005 (2)
C4	0.0135 (3)	0.0137 (3)	0.0136 (3)	0.0006 (2)	0.0026 (2)	0.0008 (2)
C3	0.0128 (3)	0.0120 (3)	0.0127 (3)	0.0006 (2)	0.0030 (2)	0.0011 (2)
C6	0.0155 (3)	0.0161 (3)	0.0144 (3)	−0.0003 (2)	0.0013 (2)	0.0004 (2)
C5	0.0147 (3)	0.0164 (3)	0.0158 (3)	−0.0006 (3)	0.0011 (2)	0.0003 (3)

Geometric parameters (Å, º)

N1—C5	1.1499 (11)	C2—H2	0.9500
C1—C2	1.3541 (10)	C4—C3	1.3809 (10)
C1—C3^i	1.4486 (10)	C4—C6	1.4350 (10)
C1—H1	0.9500	C4—C5	1.4360 (10)
N2—C6	1.1522 (11)	C3—C1^i	1.4486 (10)
C2—C3	1.4466 (10)
C2—C1—C3^i	120.67 (6)	C3—C4—C5	122.07 (7)
C2—C1—H1	119.7	C6—C4—C5	116.04 (6)
C3^i—C1—H1	119.7	C4—C3—C2	120.79 (7)
C1—C2—C3	120.68 (6)	C4—C3—C1^i	120.56 (7)
C1—C2—H2	119.7	C2—C3—C1^i	118.65 (6)
C3—C2—H2	119.7	N2—C6—C4	179.33 (8)
C3—C4—C6	121.87 (7)	N1—C5—C4	179.88 (9)

Symmetry code: (i) −x+1, −y+1, −z+1.

(2_uncorr)

Crystal data

C12H4N4	F(000) = 416
Mr = 204.19	Dx = 1.356 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 8.896 (2) Å	Cell parameters from 6323 reflections
b = 6.9130 (19) Å	θ = 2.5–30.7°
c = 16.439 (5) Å	µ = 0.09 mm^−1
β = 98.290 (3)°	T = 100 K
V = 1000.5 (5) Å^3	Plate
Z = 4	0.18 × 0.13 × 0.06 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	1447 reflections with I > 2σ(I)
Radiation source: INCOATEC Microsource	Rint = 0.015
ω scans	θmax = 30.7°, θmin = 2.5°
Absorption correction: multi-scan SADABS2015/1	h = −12→12
Tmin = 0.718, Tmax = 0.746	k = −9→9
10353 measured reflections	l = −23→23
1543 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.036	H-atom parameters constrained
wR(F^2) = 0.108	w = 1/[σ^2(Fo^2) + (0.0523P)^2 + 0.8725P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max < 0.001
1543 reflections	Δρmax = 0.47 e Å^−3
73 parameters	Δρmin = −0.16 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
N1	0.30686 (10)	0.75641 (14)	0.23988 (5)	0.0216 (2)
C1	0.65130 (10)	0.52600 (13)	0.48403 (5)	0.01344 (18)
H1	0.7533	0.5423	0.4744	0.016*
N2	−0.02033 (10)	0.56574 (14)	0.40012 (5)	0.0213 (2)
C2	0.53555 (10)	0.57991 (13)	0.42558 (5)	0.01354 (18)
H2	0.5572	0.6338	0.3754	0.016*
C4	0.26081 (10)	0.61020 (13)	0.37929 (5)	0.01372 (18)
C3	0.37903 (9)	0.55627 (12)	0.43884 (5)	0.01240 (18)
C6	0.10476 (10)	0.58520 (13)	0.39044 (5)	0.01544 (19)
C5	0.28658 (10)	0.69132 (14)	0.30189 (6)	0.01588 (19)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0225 (4)	0.0240 (4)	0.0184 (4)	0.0010 (3)	0.0030 (3)	0.0031 (3)
C1	0.0126 (4)	0.0144 (4)	0.0139 (4)	−0.0012 (3)	0.0039 (3)	−0.0004 (3)
N2	0.0167 (4)	0.0262 (4)	0.0211 (4)	−0.0001 (3)	0.0029 (3)	−0.0002 (3)
C2	0.0134 (4)	0.0144 (4)	0.0135 (4)	−0.0012 (3)	0.0041 (3)	0.0005 (3)
C4	0.0137 (4)	0.0140 (4)	0.0136 (4)	−0.0005 (3)	0.0025 (3)	−0.0009 (3)
C3	0.0129 (4)	0.0120 (4)	0.0127 (4)	−0.0005 (3)	0.0031 (3)	−0.0011 (3)
C6	0.0156 (4)	0.0163 (4)	0.0141 (4)	0.0002 (3)	0.0009 (3)	−0.0004 (3)
C5	0.0148 (4)	0.0166 (4)	0.0160 (4)	0.0006 (3)	0.0010 (3)	−0.0004 (3)

Geometric parameters (Å, º)

N1—C5	1.1521 (13)	C2—H2	0.9500
C1—C2	1.3555 (12)	C4—C3	1.3808 (12)
C1—C3^i	1.4499 (12)	C4—C6	1.4367 (13)
C1—H1	0.9500	C4—C5	1.4387 (13)
N2—C6	1.1546 (13)	C3—C1^i	1.4500 (12)
C2—C3	1.4494 (12)
C2—C1—C3^i	120.64 (8)	C3—C4—C5	122.01 (8)
C2—C1—H1	119.7	C6—C4—C5	116.09 (8)
C3^i—C1—H1	119.7	C4—C3—C2	120.86 (8)
C1—C2—C3	120.70 (8)	C4—C3—C1^i	120.47 (8)
C1—C2—H2	119.7	C2—C3—C1^i	118.67 (7)
C3—C2—H2	119.7	N2—C6—C4	179.38 (10)
C3—C4—C6	121.89 (8)	N1—C5—C4	179.84 (11)

Symmetry code: (i) −x+1, −y+1, −z+1.

(3_corr)

Crystal data

C18H17CuO6	F(000) = 1616
Mr = 392.86	Dx = 1.538 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.7935 (7) Å	Cell parameters from 9918 reflections
b = 19.0055 (13) Å	θ = 2.2–28.4°
c = 18.2997 (13) Å	µ = 1.32 mm^−1
β = 94.7996 (11)°	T = 100 K
V = 3394.2 (4) Å^3	Block
Z = 8	0.14 × 0.10 × 0.05 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	4282 independent reflections
Radiation source: INCOATEC Microsource	3719 reflections with I > 2σ(I)
ω scans	θmax = 28.4°, θmin = 2.1°
Absorption correction: multi-scan SADABS2015/1	h = −13→13
Tmin = 0.695, Tmax = 0.746	k = 0→25
4282 measured reflections	l = 0→24

Refinement

Refinement on F^2	652 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0269P)^2 + 4.5951P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.002
4282 reflections	Δρmax = 0.36 e Å^−3
301 parameters	Δρmin = −0.30 e Å^−3

Special details

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

Refinement. Refined as a 2-component twin.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu01	0.59102 (2)	0.33936 (2)	0.30514 (2)	0.01672 (6)
O1	0.33475 (11)	0.25803 (5)	0.24597 (6)	0.0215 (2)
O2	0.46737 (12)	0.27545 (6)	0.35097 (6)	0.0219 (2)
O3	0.68917 (11)	0.40204 (6)	0.24291 (6)	0.0218 (2)
O4	0.51062 (11)	0.41946 (5)	0.15900 (6)	0.0214 (2)
O6	0.82001 (13)	0.25017 (7)	0.48742 (7)	0.0317 (3)
C1A	0.37280 (16)	0.24432 (8)	0.31215 (8)	0.0192 (3)
C2A	0.2995 (11)	0.1838 (4)	0.3449 (4)	0.0199 (10)	0.77 (3)
C3A	0.2243 (9)	0.1351 (4)	0.3009 (4)	0.0239 (10)	0.77 (3)
H3A	0.2086	0.1429	0.2496	0.029*	0.77 (3)
C4A	0.1725 (8)	0.0755 (3)	0.3323 (5)	0.0307 (11)	0.77 (3)
H4A	0.1217	0.0422	0.3024	0.037*	0.77 (3)
C5A	0.1942 (7)	0.0642 (3)	0.4070 (5)	0.0367 (12)	0.77 (3)
H5A	0.1610	0.0224	0.4277	0.044*	0.77 (3)
C6A	0.2643 (8)	0.1135 (4)	0.4521 (4)	0.0372 (12)	0.77 (3)
H6A	0.2766	0.1064	0.5036	0.045*	0.77 (3)
C7A	0.3159 (9)	0.1735 (3)	0.4206 (4)	0.0293 (11)	0.77 (3)
H7A	0.3629	0.2078	0.4509	0.035*	0.77 (3)
C2B	0.312 (4)	0.1886 (16)	0.3560 (12)	0.020 (3)	0.23 (3)
C3B	0.239 (3)	0.1373 (13)	0.3165 (12)	0.021 (3)	0.23 (3)
H3B	0.2283	0.1398	0.2645	0.025*	0.23 (3)
C4B	0.181 (2)	0.0814 (13)	0.3530 (14)	0.032 (4)	0.23 (3)
H4B	0.1303	0.0457	0.3263	0.039*	0.23 (3)
C5B	0.199 (2)	0.0794 (15)	0.4282 (13)	0.042 (4)	0.23 (3)
H5B	0.1637	0.0407	0.4537	0.051*	0.23 (3)
C6B	0.266 (3)	0.1327 (16)	0.4670 (12)	0.045 (4)	0.23 (3)
H6B	0.2687	0.1328	0.5190	0.054*	0.23 (3)
C7B	0.331 (3)	0.1861 (14)	0.4317 (11)	0.026 (3)	0.23 (3)
H7B	0.3858	0.2199	0.4586	0.031*	0.23 (3)
C8A	0.63135 (16)	0.43156 (7)	0.18624 (8)	0.0194 (3)
C9A	0.71345 (17)	0.48569 (8)	0.14993 (9)	0.0213 (3)
C10A	0.84604 (18)	0.50182 (9)	0.17833 (10)	0.0290 (4)
H10A	0.8860	0.4772	0.2199	0.035*
C11A	0.9198 (2)	0.55385 (10)	0.14592 (12)	0.0374 (4)
H11A	1.0107	0.5645	0.1650	0.045*
C12A	0.8611 (2)	0.59023 (10)	0.08580 (12)	0.0373 (4)
H12A	0.9113	0.6264	0.0643	0.045*
C13A	0.7296 (2)	0.57431 (10)	0.05677 (11)	0.0360 (4)
H13A	0.6898	0.5993	0.0153	0.043*
C14A	0.65638 (19)	0.52172 (9)	0.08861 (10)	0.0292 (4)
H14A	0.5666	0.5102	0.0684	0.035*
O5	0.76258 (12)	0.33161 (6)	0.39320 (7)	0.0266 (3)
C15	0.80171 (19)	0.26024 (9)	0.41093 (10)	0.0294 (4)
H15	0.7340	0.2260	0.3875	0.035*
C16A	0.9401 (8)	0.2492 (4)	0.3851 (5)	0.0438 (15)	0.767 (10)
H16A	0.9393	0.2100	0.3496	0.053*	0.767 (10)
H16B	1.0083	0.2390	0.4268	0.053*	0.767 (10)
C17A	0.9723 (4)	0.31899 (19)	0.3486 (2)	0.0491 (10)	0.767 (10)
H17A	1.0709	0.3306	0.3572	0.059*	0.767 (10)
H17B	0.9470	0.3171	0.2952	0.059*	0.767 (10)
C16B	0.9458 (19)	0.2469 (11)	0.3743 (15)	0.027 (3)	0.233 (10)
H16C	0.9998	0.2089	0.4001	0.033*	0.233 (10)
H16D	0.9299	0.2348	0.3217	0.033*	0.233 (10)
C17B	1.0173 (10)	0.3183 (5)	0.3851 (7)	0.037 (3)	0.233 (10)
H17C	1.0753	0.3288	0.3447	0.044*	0.233 (10)
H17D	1.0739	0.3206	0.4325	0.044*	0.233 (10)
C18	0.8883 (2)	0.37061 (11)	0.38405 (12)	0.0402 (5)
H18A	0.9332	0.3857	0.4320	0.048*
H18B	0.8700	0.4125	0.3526	0.048*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu01	0.02037 (10)	0.01302 (9)	0.01592 (9)	0.00030 (7)	−0.00349 (6)	0.00042 (7)
O1	0.0262 (6)	0.0171 (5)	0.0203 (5)	−0.0031 (4)	−0.0025 (4)	0.0016 (4)
O2	0.0273 (6)	0.0187 (5)	0.0192 (5)	−0.0026 (4)	−0.0011 (4)	0.0013 (4)
O3	0.0247 (6)	0.0186 (5)	0.0214 (6)	−0.0016 (4)	−0.0025 (4)	0.0027 (4)
O4	0.0228 (5)	0.0173 (5)	0.0233 (6)	−0.0009 (4)	−0.0028 (4)	0.0034 (4)
O6	0.0352 (7)	0.0318 (6)	0.0259 (6)	0.0052 (5)	−0.0112 (5)	0.0027 (5)
C1A	0.0216 (7)	0.0153 (6)	0.0206 (7)	0.0022 (5)	0.0016 (6)	−0.0001 (5)
C2A	0.021 (3)	0.0181 (16)	0.0205 (18)	0.0003 (13)	0.0001 (17)	0.0019 (14)
C3A	0.026 (2)	0.0203 (13)	0.025 (2)	−0.0042 (13)	−0.0028 (18)	−0.0014 (15)
C4A	0.034 (2)	0.0238 (13)	0.034 (3)	−0.0090 (12)	0.001 (2)	−0.0024 (16)
C5A	0.039 (2)	0.0306 (17)	0.040 (3)	−0.0150 (13)	0.002 (2)	0.0064 (17)
C6A	0.045 (2)	0.037 (2)	0.029 (2)	−0.0128 (17)	0.0035 (18)	0.0080 (16)
C7A	0.033 (3)	0.0286 (19)	0.026 (2)	−0.0108 (14)	−0.0017 (17)	−0.0026 (14)
C2B	0.013 (5)	0.023 (5)	0.023 (5)	−0.007 (4)	−0.009 (4)	−0.001 (4)
C3B	0.015 (5)	0.028 (5)	0.018 (6)	0.001 (3)	−0.010 (5)	0.006 (4)
C4B	0.029 (5)	0.036 (6)	0.028 (7)	−0.018 (4)	−0.019 (5)	0.011 (5)
C5B	0.045 (6)	0.052 (8)	0.025 (6)	−0.030 (6)	−0.020 (5)	0.020 (5)
C6B	0.043 (7)	0.059 (9)	0.029 (6)	−0.035 (7)	−0.012 (5)	0.008 (5)
C7B	0.020 (5)	0.040 (8)	0.015 (5)	−0.020 (5)	−0.010 (4)	0.009 (4)
C8A	0.0255 (8)	0.0129 (6)	0.0200 (7)	0.0014 (5)	0.0021 (6)	−0.0018 (5)
C9A	0.0261 (8)	0.0151 (6)	0.0227 (8)	−0.0003 (6)	0.0026 (6)	−0.0007 (6)
C10A	0.0282 (9)	0.0251 (8)	0.0329 (9)	−0.0039 (7)	−0.0031 (7)	0.0058 (7)
C11A	0.0302 (9)	0.0333 (9)	0.0479 (12)	−0.0101 (8)	−0.0023 (8)	0.0081 (8)
C12A	0.0383 (10)	0.0266 (9)	0.0475 (12)	−0.0069 (8)	0.0061 (9)	0.0101 (8)
C13A	0.0417 (11)	0.0296 (9)	0.0363 (10)	−0.0012 (8)	0.0008 (8)	0.0128 (8)
C14A	0.0300 (9)	0.0259 (8)	0.0310 (9)	−0.0018 (7)	−0.0007 (7)	0.0054 (7)
O5	0.0312 (6)	0.0206 (5)	0.0257 (6)	−0.0009 (5)	−0.0109 (5)	0.0025 (5)
C15	0.0389 (10)	0.0228 (8)	0.0243 (8)	0.0053 (7)	−0.0107 (7)	0.0000 (6)
C16A	0.045 (3)	0.052 (2)	0.032 (3)	0.0162 (18)	−0.0071 (17)	−0.0097 (19)
C17A	0.0353 (17)	0.075 (2)	0.036 (2)	−0.0010 (14)	−0.0013 (15)	0.0032 (15)
C16B	0.020 (5)	0.036 (5)	0.025 (6)	0.007 (4)	−0.003 (4)	0.005 (4)
C17B	0.031 (4)	0.048 (4)	0.029 (6)	−0.004 (3)	−0.007 (4)	0.008 (3)
C18	0.0354 (10)	0.0410 (10)	0.0412 (11)	−0.0097 (8)	−0.0153 (8)	0.0061 (9)

Geometric parameters (Å, º)

Cu01—O2	1.9532 (11)	C6B—C7B	1.383 (13)
Cu01—O3	1.9552 (11)	C6B—H6B	0.9500
Cu01—O4^i	1.9616 (11)	C7B—H7B	0.9500
Cu01—O1^i	1.9765 (11)	C8A—C9A	1.495 (2)
Cu01—O5	2.2335 (11)	C9A—C14A	1.391 (2)
Cu01—Cu01^i	2.5785 (4)	C9A—C10A	1.392 (2)
O1—C1A	1.2641 (19)	C10A—C11A	1.387 (2)
O1—Cu01^i	1.9765 (11)	C10A—H10A	0.9500
O2—C1A	1.2659 (18)	C11A—C12A	1.383 (3)
O3—C8A	1.2699 (18)	C11A—H11A	0.9500
O4—C8A	1.2652 (19)	C12A—C13A	1.385 (3)
O4—Cu01^i	1.9616 (11)	C12A—H12A	0.9500
O6—C15	1.409 (2)	C13A—C14A	1.387 (2)
O6—O6^ii	1.483 (3)	C13A—H13A	0.9500
C1A—C2B	1.48 (2)	C14A—H14A	0.9500
C1A—C2A	1.507 (6)	O5—C15	1.4390 (19)
C2A—C3A	1.395 (5)	O5—C18	1.459 (2)
C2A—C7A	1.395 (5)	C15—C16A	1.487 (7)
C3A—C4A	1.386 (4)	C15—C16B	1.632 (16)
C3A—H3A	0.9500	C15—H15	1.0000
C4A—C5A	1.382 (5)	C16A—C17A	1.529 (9)
C4A—H4A	0.9500	C16A—H16A	0.9900
C5A—C6A	1.392 (4)	C16A—H16B	0.9900
C5A—H5A	0.9500	C17A—C18	1.466 (4)
C6A—C7A	1.392 (5)	C17A—H17A	0.9900
C6A—H6A	0.9500	C17A—H17B	0.9900
C7A—H7A	0.9500	C16B—C17B	1.53 (2)
C2B—C3B	1.377 (13)	C16B—H16C	0.9900
C2B—C7B	1.383 (13)	C16B—H16D	0.9900
C3B—C4B	1.401 (13)	C17B—C18	1.606 (10)
C3B—H3B	0.9500	C17B—H17C	0.9900
C4B—C5B	1.373 (11)	C17B—H17D	0.9900
C4B—H4B	0.9500	C18—H18A	0.9900
C5B—C6B	1.375 (11)	C18—H18B	0.9900
C5B—H5B	0.9500
O2—Cu01—O3	169.00 (5)	O4—C8A—C9A	118.01 (13)
O2—Cu01—O4^i	89.36 (5)	O3—C8A—C9A	116.57 (14)
O3—Cu01—O4^i	90.57 (5)	C14A—C9A—C10A	119.48 (15)
O2—Cu01—O1^i	89.01 (5)	C14A—C9A—C8A	120.16 (15)
O3—Cu01—O1^i	89.01 (5)	C10A—C9A—C8A	120.34 (14)
O4^i—Cu01—O1^i	169.19 (4)	C11A—C10A—C9A	120.04 (16)
O2—Cu01—O5	96.04 (5)	C11A—C10A—H10A	120.0
O3—Cu01—O5	94.79 (5)	C9A—C10A—H10A	120.0
O4^i—Cu01—O5	100.49 (4)	C12A—C11A—C10A	119.97 (18)
O1^i—Cu01—O5	90.32 (4)	C12A—C11A—H11A	120.0
O2—Cu01—Cu01^i	85.59 (3)	C10A—C11A—H11A	120.0
O3—Cu01—Cu01^i	83.43 (3)	C11A—C12A—C13A	120.49 (17)
O4^i—Cu01—Cu01^i	85.69 (3)	C11A—C12A—H12A	119.8
O1^i—Cu01—Cu01^i	83.53 (3)	C13A—C12A—H12A	119.8
O5—Cu01—Cu01^i	173.61 (3)	C12A—C13A—C14A	119.55 (17)
C1A—O1—Cu01^i	121.60 (10)	C12A—C13A—H13A	120.2
C1A—O2—Cu01	120.04 (10)	C14A—C13A—H13A	120.2
C8A—O3—Cu01	122.51 (10)	C13A—C14A—C9A	120.45 (17)
C8A—O4—Cu01^i	119.53 (10)	C13A—C14A—H14A	119.8
C15—O6—O6^ii	105.37 (14)	C9A—C14A—H14A	119.8
O1—C1A—O2	125.76 (14)	C15—O5—C18	107.06 (14)
O1—C1A—C2B	124.5 (9)	C15—O5—Cu01	113.26 (9)
O2—C1A—C2B	109.8 (9)	C18—O5—Cu01	118.35 (10)
O1—C1A—C2A	115.2 (3)	O6—C15—O5	111.18 (14)
O2—C1A—C2A	119.0 (3)	O6—C15—C16A	104.6 (4)
C3A—C2A—C7A	119.5 (4)	O5—C15—C16A	107.1 (3)
C3A—C2A—C1A	121.5 (4)	O6—C15—C16B	110.1 (10)
C7A—C2A—C1A	118.8 (4)	O5—C15—C16B	106.1 (8)
C4A—C3A—C2A	119.7 (4)	O6—C15—H15	111.2
C4A—C3A—H3A	120.1	O5—C15—H15	111.2
C2A—C3A—H3A	120.1	C16A—C15—H15	111.2
C5A—C4A—C3A	120.4 (3)	C15—C16A—C17A	104.1 (4)
C5A—C4A—H4A	119.8	C15—C16A—H16A	110.9
C3A—C4A—H4A	119.8	C17A—C16A—H16A	110.9
C4A—C5A—C6A	120.6 (3)	C15—C16A—H16B	110.9
C4A—C5A—H5A	119.7	C17A—C16A—H16B	110.9
C6A—C5A—H5A	119.7	H16A—C16A—H16B	109.0
C7A—C6A—C5A	118.9 (4)	C18—C17A—C16A	104.1 (3)
C7A—C6A—H6A	120.5	C18—C17A—H17A	110.9
C5A—C6A—H6A	120.5	C16A—C17A—H17A	110.9
C6A—C7A—C2A	120.7 (4)	C18—C17A—H17B	110.9
C6A—C7A—H7A	119.6	C16A—C17A—H17B	110.9
C2A—C7A—H7A	119.6	H17A—C17A—H17B	109.0
C3B—C2B—C7B	121.4 (15)	C17B—C16B—C15	102.1 (11)
C3B—C2B—C1A	115.8 (15)	C17B—C16B—H16C	111.3
C7B—C2B—C1A	122.8 (15)	C15—C16B—H16C	111.3
C2B—C3B—C4B	120.0 (13)	C17B—C16B—H16D	111.3
C2B—C3B—H3B	120.0	C15—C16B—H16D	111.3
C4B—C3B—H3B	120.0	H16C—C16B—H16D	109.2
C5B—C4B—C3B	118.4 (12)	C16B—C17B—C18	101.3 (8)
C5B—C4B—H4B	120.8	C16B—C17B—H17C	111.5
C3B—C4B—H4B	120.8	C18—C17B—H17C	111.5
C4B—C5B—C6B	120.9 (12)	C16B—C17B—H17D	111.5
C4B—C5B—H5B	119.6	C18—C17B—H17D	111.5
C6B—C5B—H5B	119.6	H17C—C17B—H17D	109.3
C5B—C6B—C7B	121.2 (12)	O5—C18—C17A	102.76 (19)
C5B—C6B—H6B	119.4	O5—C18—C17B	110.8 (4)
C7B—C6B—H6B	119.4	O5—C18—H18A	111.2
C6B—C7B—C2B	117.8 (13)	C17A—C18—H18A	111.2
C6B—C7B—H7B	121.1	O5—C18—H18B	111.2
C2B—C7B—H7B	121.1	C17A—C18—H18B	111.2
O4—C8A—O3	125.42 (14)	H18A—C18—H18B	109.1

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

(3_filter)

Crystal data

C18H17CuO6	F(000) = 1616
Mr = 392.86	Dx = 1.538 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.7936 (7) Å	Cell parameters from 9174 reflections
b = 18.9973 (12) Å	θ = 2.2–28.3°
c = 18.2982 (12) Å	µ = 1.32 mm^−1
β = 94.840 (1)°	T = 100 K
V = 3392.3 (4) Å^3	Block
Z = 8	0.14 × 0.10 × 0.05 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	3574 reflections with I > 2σ(I)
Radiation source: INCOATEC Microsource	Rint = 0.033
ω scans	θmax = 28.3°, θmin = 2.1°
Absorption correction: multi-scan SADABS2015/1	h = −13→13
Tmin = 0.694, Tmax = 0.746	k = −25→25
29137 measured reflections	l = −23→24
4233 independent reflections

Refinement

Refinement on F^2	652 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.028	H-atom parameters constrained
wR(F^2) = 0.068	w = 1/[σ^2(Fo^2) + (0.030P)^2 + 3.6174P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
4233 reflections	Δρmax = 0.34 e Å^−3
300 parameters	Δρmin = −0.29 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu01	0.59102 (2)	0.33935 (2)	0.30513 (2)	0.01757 (6)
O1	0.33470 (12)	0.25799 (6)	0.24597 (6)	0.0222 (2)
O2	0.46752 (12)	0.27546 (6)	0.35100 (6)	0.0227 (2)
O3	0.68907 (12)	0.40206 (6)	0.24299 (6)	0.0223 (2)
O4	0.51060 (12)	0.41946 (6)	0.15903 (6)	0.0221 (2)
O6	0.82008 (13)	0.25014 (7)	0.48747 (7)	0.0336 (3)
C1A	0.37271 (17)	0.24419 (8)	0.31215 (9)	0.0200 (3)
C2A	0.3003 (12)	0.1825 (5)	0.3452 (4)	0.0212 (12)	0.74 (3)
C3A	0.2247 (11)	0.1347 (4)	0.3005 (5)	0.0244 (12)	0.74 (3)
H3A	0.2093	0.1428	0.2493	0.029*	0.74 (3)
C4A	0.1722 (9)	0.0752 (3)	0.3319 (5)	0.0312 (12)	0.74 (3)
H4A	0.1212	0.0419	0.3019	0.037*	0.74 (3)
C5A	0.1941 (7)	0.0640 (3)	0.4067 (5)	0.0355 (13)	0.74 (3)
H5A	0.1602	0.0223	0.4274	0.043*	0.74 (3)
C6A	0.2648 (8)	0.1130 (4)	0.4521 (4)	0.0358 (12)	0.74 (3)
H6A	0.2775	0.1056	0.5036	0.043*	0.74 (3)
C7A	0.3165 (11)	0.1727 (4)	0.4207 (4)	0.0297 (12)	0.74 (3)
H7A	0.3633	0.2072	0.4510	0.036*	0.74 (3)
C2B	0.308 (3)	0.1915 (14)	0.3534 (12)	0.021 (3)	0.26 (3)
C3B	0.235 (3)	0.1389 (13)	0.3155 (12)	0.024 (3)	0.26 (3)
H3B	0.2216	0.1413	0.2635	0.028*	0.26 (3)
C4B	0.179 (2)	0.0822 (13)	0.3519 (14)	0.037 (4)	0.26 (3)
H4B	0.1282	0.0464	0.3252	0.044*	0.26 (3)
C5B	0.199 (2)	0.0795 (15)	0.4266 (13)	0.050 (4)	0.26 (3)
H5B	0.1665	0.0402	0.4522	0.060*	0.26 (3)
C6B	0.265 (3)	0.1334 (16)	0.4649 (12)	0.052 (5)	0.26 (3)
H6B	0.2674	0.1338	0.5170	0.062*	0.26 (3)
C7B	0.328 (3)	0.1867 (14)	0.4297 (11)	0.029 (4)	0.26 (3)
H7B	0.3849	0.2197	0.4569	0.035*	0.26 (3)
C8A	0.63139 (17)	0.43158 (8)	0.18634 (9)	0.0202 (3)
C9A	0.71326 (18)	0.48566 (8)	0.14995 (9)	0.0222 (3)
C10A	0.84551 (19)	0.50186 (9)	0.17827 (11)	0.0302 (4)
H10A	0.8854	0.4772	0.2199	0.036*
C11A	0.9194 (2)	0.55379 (10)	0.14601 (12)	0.0384 (5)
H11A	1.0103	0.5644	0.1652	0.046*
C12A	0.8607 (2)	0.59020 (10)	0.08580 (12)	0.0390 (5)
H12A	0.9109	0.6264	0.0643	0.047*
C13A	0.7295 (2)	0.57426 (10)	0.05677 (12)	0.0376 (5)
H13A	0.6897	0.5992	0.0153	0.045*
C14A	0.6565 (2)	0.52176 (10)	0.08859 (10)	0.0301 (4)
H14A	0.5667	0.5103	0.0683	0.036*
O5	0.76250 (13)	0.33154 (6)	0.39327 (7)	0.0273 (3)
C15	0.8014 (2)	0.26029 (9)	0.41088 (10)	0.0312 (4)
H15	0.7333	0.2262	0.3876	0.037*
C16A	0.9395 (10)	0.2488 (5)	0.3849 (7)	0.0455 (17)	0.753 (12)
H16A	0.9381	0.2096	0.3492	0.055*	0.753 (12)
H16B	1.0079	0.2383	0.4265	0.055*	0.753 (12)
C17A	0.9717 (4)	0.3188 (2)	0.3485 (3)	0.0499 (11)	0.753 (12)
H17A	1.0704	0.3303	0.3569	0.060*	0.753 (12)
H17B	0.9461	0.3171	0.2950	0.060*	0.753 (12)
C16B	0.947 (2)	0.2485 (13)	0.376 (2)	0.033 (3)	0.247 (12)
H16C	1.0022	0.2120	0.4039	0.040*	0.247 (12)
H16D	0.9331	0.2342	0.3242	0.040*	0.247 (12)
C17B	1.0154 (12)	0.3183 (5)	0.3837 (8)	0.043 (3)	0.247 (12)
H17C	1.0704	0.3279	0.3418	0.051*	0.247 (12)
H17D	1.0753	0.3217	0.4300	0.051*	0.247 (12)
C18	0.8883 (2)	0.37061 (12)	0.38401 (12)	0.0424 (5)
H18A	0.9334	0.3857	0.4319	0.051*
H18B	0.8699	0.4125	0.3525	0.051*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu01	0.02138 (11)	0.01346 (10)	0.01695 (10)	0.00031 (7)	−0.00373 (7)	0.00031 (7)
O1	0.0275 (6)	0.0170 (5)	0.0213 (6)	−0.0031 (4)	−0.0028 (5)	0.0012 (4)
O2	0.0287 (6)	0.0194 (5)	0.0192 (6)	−0.0026 (5)	−0.0020 (5)	0.0018 (4)
O3	0.0246 (6)	0.0201 (5)	0.0213 (6)	−0.0021 (4)	−0.0030 (5)	0.0027 (5)
O4	0.0242 (6)	0.0180 (5)	0.0233 (6)	−0.0013 (4)	−0.0030 (5)	0.0028 (5)
O6	0.0374 (7)	0.0338 (7)	0.0270 (7)	0.0055 (6)	−0.0120 (6)	0.0022 (6)
C1A	0.0226 (8)	0.0149 (7)	0.0223 (8)	0.0029 (6)	0.0012 (6)	0.0003 (6)
C2A	0.024 (3)	0.015 (2)	0.025 (2)	−0.0013 (15)	0.0045 (19)	0.0019 (16)
C3A	0.027 (3)	0.0196 (15)	0.026 (2)	−0.0047 (14)	0.001 (2)	−0.0039 (17)
C4A	0.034 (2)	0.0255 (16)	0.034 (3)	−0.0102 (13)	0.002 (2)	−0.0036 (17)
C5A	0.037 (2)	0.0274 (18)	0.042 (3)	−0.0145 (14)	0.003 (2)	0.0056 (18)
C6A	0.045 (2)	0.034 (3)	0.029 (2)	−0.0132 (19)	0.0037 (17)	0.0077 (17)
C7A	0.034 (3)	0.026 (2)	0.029 (2)	−0.0105 (16)	0.0004 (18)	−0.0014 (16)
C2B	0.015 (5)	0.018 (5)	0.028 (5)	−0.002 (4)	−0.010 (3)	−0.004 (4)
C3B	0.024 (5)	0.023 (5)	0.022 (6)	0.001 (4)	−0.009 (5)	0.004 (4)
C4B	0.035 (5)	0.032 (6)	0.039 (7)	−0.018 (4)	−0.019 (5)	0.010 (5)
C5B	0.057 (7)	0.056 (8)	0.032 (7)	−0.031 (6)	−0.018 (5)	0.020 (5)
C6B	0.052 (7)	0.059 (9)	0.040 (6)	−0.033 (7)	−0.012 (5)	0.010 (5)
C7B	0.025 (5)	0.038 (8)	0.022 (5)	−0.017 (6)	−0.008 (4)	0.006 (4)
C8A	0.0258 (8)	0.0137 (7)	0.0210 (8)	0.0006 (6)	0.0008 (6)	−0.0022 (6)
C9A	0.0276 (8)	0.0152 (7)	0.0241 (8)	0.0006 (6)	0.0033 (7)	−0.0013 (6)
C10A	0.0305 (9)	0.0262 (9)	0.0328 (10)	−0.0035 (7)	−0.0036 (8)	0.0055 (7)
C11A	0.0321 (10)	0.0333 (10)	0.0487 (13)	−0.0100 (8)	−0.0025 (9)	0.0073 (9)
C12A	0.0396 (11)	0.0281 (10)	0.0496 (13)	−0.0067 (8)	0.0055 (9)	0.0106 (9)
C13A	0.0422 (11)	0.0315 (10)	0.0387 (11)	−0.0011 (8)	0.0005 (9)	0.0136 (9)
C14A	0.0305 (9)	0.0282 (9)	0.0309 (10)	−0.0016 (7)	−0.0015 (7)	0.0067 (8)
O5	0.0318 (7)	0.0216 (6)	0.0262 (7)	−0.0010 (5)	−0.0111 (5)	0.0027 (5)
C15	0.0400 (10)	0.0243 (9)	0.0268 (9)	0.0054 (7)	−0.0115 (8)	0.0004 (7)
C16A	0.043 (3)	0.055 (3)	0.036 (4)	0.015 (2)	−0.008 (2)	−0.006 (2)
C17A	0.0349 (19)	0.080 (2)	0.034 (2)	0.0000 (15)	−0.0019 (16)	0.0037 (16)
C16B	0.026 (5)	0.042 (6)	0.030 (7)	0.006 (4)	−0.003 (5)	0.001 (4)
C17B	0.041 (4)	0.052 (5)	0.033 (6)	−0.004 (3)	−0.008 (4)	0.009 (4)
C18	0.0373 (11)	0.0437 (11)	0.0428 (12)	−0.0105 (9)	−0.0162 (9)	0.0077 (10)

Geometric parameters (Å, º)

Cu01—O2	1.9524 (12)	C6B—C7B	1.375 (13)
Cu01—O3	1.9540 (12)	C6B—H6B	0.9500
Cu01—O4^i	1.9612 (11)	C7B—H7B	0.9500
Cu01—O1^i	1.9768 (11)	C8A—C9A	1.494 (2)
Cu01—O5	2.2330 (12)	C9A—C10A	1.388 (2)
Cu01—Cu01^i	2.5773 (4)	C9A—C14A	1.391 (2)
O1—C1A	1.2640 (19)	C10A—C11A	1.385 (3)
O1—Cu01^i	1.9768 (11)	C10A—H10A	0.9500
O2—C1A	1.2685 (19)	C11A—C12A	1.384 (3)
O3—C8A	1.2685 (19)	C11A—H11A	0.9500
O4—C8A	1.2659 (19)	C12A—C13A	1.382 (3)
O4—Cu01^i	1.9613 (11)	C12A—H12A	0.9500
O6—C15	1.411 (2)	C13A—C14A	1.384 (3)
O6—O6^ii	1.484 (3)	C13A—H13A	0.9500
C1A—C2B	1.43 (2)	C14A—H14A	0.9500
C1A—C2A	1.521 (7)	O5—C15	1.435 (2)
C2A—C7A	1.390 (5)	O5—C18	1.460 (2)
C2A—C3A	1.392 (5)	C15—C16A	1.487 (7)
C3A—C4A	1.386 (5)	C15—C16B	1.625 (18)
C3A—H3A	0.9500	C15—H15	1.0000
C4A—C5A	1.385 (5)	C16A—C17A	1.532 (11)
C4A—H4A	0.9500	C16A—H16A	0.9900
C5A—C6A	1.392 (5)	C16A—H16B	0.9900
C5A—H5A	0.9500	C17A—C18	1.465 (4)
C6A—C7A	1.388 (5)	C17A—H17A	0.9900
C6A—H6A	0.9500	C17A—H17B	0.9900
C7A—H7A	0.9500	C16B—C17B	1.49 (3)
C2B—C3B	1.384 (12)	C16B—H16C	0.9900
C2B—C7B	1.398 (13)	C16B—H16D	0.9900
C3B—C4B	1.402 (13)	C17B—C18	1.593 (11)
C3B—H3B	0.9500	C17B—H17C	0.9900
C4B—C5B	1.366 (12)	C17B—H17D	0.9900
C4B—H4B	0.9500	C18—H18A	0.9900
C5B—C6B	1.372 (11)	C18—H18B	0.9900
C5B—H5B	0.9500
O2—Cu01—O3	169.06 (5)	O4—C8A—C9A	117.89 (14)
O2—Cu01—O4^i	89.33 (5)	O3—C8A—C9A	116.71 (14)
O3—Cu01—O4^i	90.56 (5)	C10A—C9A—C14A	119.27 (16)
O2—Cu01—O1^i	89.04 (5)	C10A—C9A—C8A	120.32 (15)
O3—Cu01—O1^i	89.02 (5)	C14A—C9A—C8A	120.38 (16)
O4^i—Cu01—O1^i	169.20 (5)	C11A—C10A—C9A	120.23 (17)
O2—Cu01—O5	95.95 (5)	C11A—C10A—H10A	119.9
O3—Cu01—O5	94.83 (5)	C9A—C10A—H10A	119.9
O4^i—Cu01—O5	100.49 (5)	C12A—C11A—C10A	119.87 (19)
O1^i—Cu01—O5	90.30 (5)	C12A—C11A—H11A	120.1
O2—Cu01—Cu01^i	85.63 (3)	C10A—C11A—H11A	120.1
O3—Cu01—Cu01^i	83.45 (3)	C13A—C12A—C11A	120.46 (18)
O4^i—Cu01—Cu01^i	85.68 (3)	C13A—C12A—H12A	119.8
O1^i—Cu01—Cu01^i	83.54 (3)	C11A—C12A—H12A	119.8
O5—Cu01—Cu01^i	173.63 (4)	C12A—C13A—C14A	119.54 (18)
C1A—O1—Cu01^i	121.66 (10)	C12A—C13A—H13A	120.2
C1A—O2—Cu01	120.06 (10)	C14A—C13A—H13A	120.2
C8A—O3—Cu01	122.56 (11)	C13A—C14A—C9A	120.61 (18)
C8A—O4—Cu01^i	119.52 (10)	C13A—C14A—H14A	119.7
C15—O6—O6^ii	105.17 (14)	C9A—C14A—H14A	119.7
O1—C1A—O2	125.61 (15)	C15—O5—C18	107.15 (15)
O1—C1A—C2B	122.8 (10)	C15—O5—Cu01	113.21 (10)
O2—C1A—C2B	111.6 (9)	C18—O5—Cu01	118.22 (11)
O1—C1A—C2A	115.5 (4)	O6—C15—O5	111.20 (15)
O2—C1A—C2A	118.8 (4)	O6—C15—C16A	104.6 (5)
C7A—C2A—C3A	120.4 (4)	O5—C15—C16A	107.3 (4)
C7A—C2A—C1A	118.7 (5)	O6—C15—C16B	108.8 (14)
C3A—C2A—C1A	120.8 (5)	O5—C15—C16B	105.6 (9)
C4A—C3A—C2A	119.1 (5)	O6—C15—H15	111.2
C4A—C3A—H3A	120.4	O5—C15—H15	111.2
C2A—C3A—H3A	120.4	C16A—C15—H15	111.2
C5A—C4A—C3A	120.1 (4)	C15—C16A—C17A	103.7 (5)
C5A—C4A—H4A	119.9	C15—C16A—H16A	111.0
C3A—C4A—H4A	119.9	C17A—C16A—H16A	111.0
C4A—C5A—C6A	121.1 (4)	C15—C16A—H16B	111.0
C4A—C5A—H5A	119.5	C17A—C16A—H16B	111.0
C6A—C5A—H5A	119.5	H16A—C16A—H16B	109.0
C7A—C6A—C5A	118.7 (4)	C18—C17A—C16A	104.3 (3)
C7A—C6A—H6A	120.7	C18—C17A—H17A	110.9
C5A—C6A—H6A	120.7	C16A—C17A—H17A	110.9
C6A—C7A—C2A	120.4 (4)	C18—C17A—H17B	110.9
C6A—C7A—H7A	119.8	C16A—C17A—H17B	110.9
C2A—C7A—H7A	119.8	H17A—C17A—H17B	108.9
C3B—C2B—C7B	118.5 (14)	C17B—C16B—C15	104.1 (13)
C3B—C2B—C1A	118.4 (15)	C17B—C16B—H16C	110.9
C7B—C2B—C1A	122.7 (15)	C15—C16B—H16C	110.9
C2B—C3B—C4B	121.6 (13)	C17B—C16B—H16D	110.9
C2B—C3B—H3B	119.2	C15—C16B—H16D	110.9
C4B—C3B—H3B	119.2	H16C—C16B—H16D	108.9
C5B—C4B—C3B	118.4 (12)	C16B—C17B—C18	102.2 (9)
C5B—C4B—H4B	120.8	C16B—C17B—H17C	111.3
C3B—C4B—H4B	120.8	C18—C17B—H17C	111.3
C4B—C5B—C6B	120.4 (13)	C16B—C17B—H17D	111.3
C4B—C5B—H5B	119.8	C18—C17B—H17D	111.3
C6B—C5B—H5B	119.8	H17C—C17B—H17D	109.2
C5B—C6B—C7B	121.5 (13)	O5—C18—C17A	102.6 (2)
C5B—C6B—H6B	119.3	O5—C18—C17B	110.5 (4)
C7B—C6B—H6B	119.3	O5—C18—H18A	111.3
C6B—C7B—C2B	119.0 (13)	C17A—C18—H18A	111.3
C6B—C7B—H7B	120.5	O5—C18—H18B	111.3
C2B—C7B—H7B	120.5	C17A—C18—H18B	111.3
O4—C8A—O3	125.39 (15)	H18A—C18—H18B	109.2

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

(3_uncorr)

Crystal data

C18H17CuO6	F(000) = 1616
Mr = 392.86	Dx = 1.538 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.7935 (7) Å	Cell parameters from 9918 reflections
b = 19.0055 (13) Å	θ = 2.2–28.4°
c = 18.2997 (13) Å	µ = 1.32 mm^−1
β = 94.7996 (11)°	T = 100 K
V = 3394.2 (4) Å^3	Block
Z = 8	0.14 × 0.10 × 0.05 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	3723 reflections with I > 2σ(I)
Radiation source: INCOATEC Microsource	Rint = 0.028
ω scans	θmax = 28.4°, θmin = 2.1°
Absorption correction: multi-scan SADABS2015/1	h = −13→13
Tmin = 0.695, Tmax = 0.746	k = −25→25
29203 measured reflections	l = −23→24
4282 independent reflections

Refinement

Refinement on F^2	652 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.027	H-atom parameters constrained
wR(F^2) = 0.070	w = 1/[σ^2(Fo^2) + (0.025P)^2 + 6.0544P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
4282 reflections	Δρmax = 0.39 e Å^−3
300 parameters	Δρmin = −0.28 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu01	0.59101 (2)	0.33937 (2)	0.30514 (2)	0.01673 (6)
O1	0.33471 (13)	0.25803 (6)	0.24597 (7)	0.0214 (3)
O2	0.46739 (13)	0.27545 (6)	0.35094 (7)	0.0218 (3)
O3	0.68924 (13)	0.40206 (6)	0.24288 (7)	0.0218 (3)
O4	0.51069 (12)	0.41946 (6)	0.15900 (7)	0.0214 (3)
O6	0.82003 (14)	0.25019 (7)	0.48743 (8)	0.0319 (3)
C1A	0.37285 (17)	0.24429 (8)	0.31215 (9)	0.0192 (3)
C2A	0.2992 (11)	0.1840 (4)	0.3450 (4)	0.0203 (11)	0.78 (3)
C3A	0.2241 (10)	0.1352 (4)	0.3010 (4)	0.0246 (12)	0.78 (3)
H3A	0.2084	0.1429	0.2497	0.030*	0.78 (3)
C4A	0.1726 (8)	0.0755 (3)	0.3324 (5)	0.0312 (11)	0.78 (3)
H4A	0.1220	0.0422	0.3024	0.037*	0.78 (3)
C5A	0.1943 (7)	0.0642 (3)	0.4071 (5)	0.0367 (13)	0.78 (3)
H5A	0.1612	0.0224	0.4278	0.044*	0.78 (3)
C6A	0.2645 (8)	0.1136 (4)	0.4523 (4)	0.0371 (12)	0.78 (3)
H6A	0.2765	0.1065	0.5038	0.044*	0.78 (3)
C7A	0.3168 (10)	0.1736 (4)	0.4207 (4)	0.0288 (11)	0.78 (3)
H7A	0.3648	0.2076	0.4510	0.035*	0.78 (3)
C2B	0.313 (4)	0.1877 (17)	0.3561 (14)	0.019 (3)	0.22 (3)
C3B	0.240 (3)	0.1367 (14)	0.3162 (13)	0.020 (3)	0.22 (3)
H3B	0.2284	0.1393	0.2642	0.024*	0.22 (3)
C4B	0.181 (3)	0.0811 (14)	0.3532 (15)	0.031 (4)	0.22 (3)
H4B	0.1309	0.0452	0.3267	0.037*	0.22 (3)
C5B	0.198 (3)	0.0797 (17)	0.4286 (14)	0.042 (4)	0.22 (3)
H5B	0.1626	0.0412	0.4542	0.051*	0.22 (3)
C6B	0.266 (3)	0.1333 (18)	0.4676 (13)	0.045 (5)	0.22 (3)
H6B	0.2691	0.1331	0.5196	0.054*	0.22 (3)
C7B	0.328 (3)	0.1874 (16)	0.4322 (13)	0.028 (4)	0.22 (3)
H7B	0.3792	0.2229	0.4589	0.033*	0.22 (3)
C8A	0.63128 (18)	0.43150 (8)	0.18617 (9)	0.0195 (3)
C9A	0.71369 (19)	0.48566 (9)	0.14992 (10)	0.0213 (3)
C10A	0.8460 (2)	0.50180 (10)	0.17825 (11)	0.0291 (4)
H10A	0.8860	0.4771	0.2199	0.035*
C11A	0.9198 (2)	0.55389 (11)	0.14586 (13)	0.0373 (5)
H11A	1.0107	0.5646	0.1649	0.045*
C12A	0.8611 (2)	0.59018 (11)	0.08586 (13)	0.0373 (5)
H12A	0.9113	0.6264	0.0644	0.045*
C13A	0.7297 (2)	0.57433 (11)	0.05671 (12)	0.0360 (5)
H13A	0.6900	0.5992	0.0152	0.043*
C14A	0.6563 (2)	0.52173 (10)	0.08865 (11)	0.0292 (4)
H14A	0.5665	0.5103	0.0686	0.035*
O5	0.76263 (14)	0.33161 (6)	0.39318 (7)	0.0267 (3)
C15	0.8017 (2)	0.26021 (10)	0.41085 (11)	0.0292 (4)
H15	0.7337	0.2260	0.3875	0.035*
C16A	0.9397 (9)	0.2490 (5)	0.3848 (6)	0.0437 (16)	0.766 (11)
H16A	0.9383	0.2099	0.3490	0.052*	0.766 (11)
H16B	1.0080	0.2384	0.4263	0.052*	0.766 (11)
C17A	0.9721 (4)	0.3190 (2)	0.3485 (3)	0.0490 (11)	0.766 (11)
H17A	1.0707	0.3305	0.3572	0.059*	0.766 (11)
H17B	0.9469	0.3174	0.2950	0.059*	0.766 (11)
C16B	0.947 (2)	0.2475 (12)	0.3752 (18)	0.030 (3)	0.234 (11)
H16C	1.0012	0.2100	0.4016	0.036*	0.234 (11)
H16D	0.9319	0.2347	0.3227	0.036*	0.234 (11)
C17B	1.0173 (11)	0.3184 (5)	0.3849 (8)	0.038 (3)	0.234 (11)
H17C	1.0746	0.3286	0.3442	0.045*	0.234 (11)
H17D	1.0746	0.3210	0.4321	0.045*	0.234 (11)
C18	0.8883 (2)	0.37061 (12)	0.38404 (13)	0.0400 (5)
H18A	0.9332	0.3856	0.4320	0.048*
H18B	0.8700	0.4125	0.3526	0.048*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu01	0.02037 (11)	0.01304 (10)	0.01594 (10)	0.00031 (7)	−0.00349 (7)	0.00043 (7)
O1	0.0263 (6)	0.0169 (6)	0.0204 (6)	−0.0031 (5)	−0.0020 (5)	0.0017 (5)
O2	0.0275 (6)	0.0185 (6)	0.0189 (6)	−0.0026 (5)	−0.0012 (5)	0.0011 (5)
O3	0.0249 (6)	0.0186 (6)	0.0213 (6)	−0.0016 (5)	−0.0029 (5)	0.0025 (5)
O4	0.0231 (6)	0.0173 (6)	0.0230 (6)	−0.0007 (5)	−0.0029 (5)	0.0031 (5)
O6	0.0352 (7)	0.0321 (7)	0.0260 (7)	0.0055 (6)	−0.0117 (6)	0.0026 (6)
C1A	0.0218 (8)	0.0154 (7)	0.0204 (8)	0.0026 (6)	0.0017 (6)	−0.0004 (6)
C2A	0.021 (3)	0.0191 (16)	0.0207 (19)	0.0009 (14)	0.0001 (18)	0.0027 (15)
C3A	0.026 (3)	0.0208 (14)	0.026 (2)	−0.0039 (15)	−0.0029 (19)	−0.0005 (16)
C4A	0.035 (2)	0.0247 (15)	0.034 (3)	−0.0088 (13)	0.000 (2)	−0.0014 (17)
C5A	0.039 (2)	0.0311 (19)	0.040 (3)	−0.0140 (14)	0.002 (2)	0.0066 (19)
C6A	0.045 (2)	0.037 (2)	0.030 (2)	−0.0126 (18)	0.0042 (19)	0.0083 (17)
C7A	0.034 (3)	0.027 (2)	0.025 (2)	−0.0101 (15)	−0.0004 (18)	−0.0018 (15)
C2B	0.010 (5)	0.021 (5)	0.024 (6)	−0.007 (4)	−0.009 (4)	0.000 (4)
C3B	0.011 (5)	0.027 (5)	0.020 (6)	0.000 (3)	−0.010 (5)	0.008 (5)
C4B	0.030 (6)	0.034 (6)	0.027 (7)	−0.019 (5)	−0.017 (5)	0.012 (5)
C5B	0.048 (7)	0.051 (9)	0.024 (7)	−0.030 (7)	−0.019 (5)	0.018 (5)
C6B	0.043 (8)	0.058 (9)	0.031 (6)	−0.033 (8)	−0.013 (5)	0.008 (6)
C7B	0.023 (5)	0.041 (8)	0.018 (5)	−0.020 (6)	−0.010 (4)	0.007 (5)
C8A	0.0254 (8)	0.0130 (7)	0.0200 (8)	0.0016 (6)	0.0020 (7)	−0.0018 (6)
C9A	0.0264 (9)	0.0153 (7)	0.0222 (8)	−0.0003 (6)	0.0023 (7)	−0.0008 (6)
C10A	0.0289 (10)	0.0249 (9)	0.0325 (10)	−0.0037 (7)	−0.0027 (8)	0.0056 (8)
C11A	0.0295 (10)	0.0332 (11)	0.0483 (13)	−0.0101 (8)	−0.0022 (9)	0.0082 (9)
C12A	0.0384 (11)	0.0264 (10)	0.0476 (13)	−0.0064 (8)	0.0065 (10)	0.0104 (9)
C13A	0.0414 (12)	0.0299 (10)	0.0362 (11)	−0.0012 (9)	0.0006 (9)	0.0130 (9)
C14A	0.0299 (10)	0.0259 (9)	0.0312 (10)	−0.0020 (8)	−0.0013 (8)	0.0058 (8)
O5	0.0313 (7)	0.0207 (6)	0.0260 (7)	−0.0010 (5)	−0.0106 (5)	0.0026 (5)
C15	0.0385 (11)	0.0228 (9)	0.0242 (9)	0.0049 (8)	−0.0104 (8)	−0.0003 (7)
C16A	0.044 (3)	0.052 (3)	0.034 (3)	0.015 (2)	−0.008 (2)	−0.009 (2)
C17A	0.0356 (19)	0.075 (2)	0.035 (2)	−0.0006 (16)	−0.0017 (17)	0.0036 (16)
C16B	0.021 (5)	0.038 (6)	0.030 (7)	0.008 (4)	−0.003 (5)	0.005 (4)
C17B	0.034 (4)	0.049 (5)	0.028 (6)	−0.005 (3)	−0.008 (4)	0.010 (4)
C18	0.0352 (11)	0.0410 (12)	0.0406 (12)	−0.0092 (9)	−0.0157 (9)	0.0055 (10)

Geometric parameters (Å, º)

Cu01—O2	1.9529 (12)	C6B—C7B	1.386 (13)
Cu01—O3	1.9562 (12)	C6B—H6B	0.9500
Cu01—O4^i	1.9620 (12)	C7B—H7B	0.9500
Cu01—O1^i	1.9768 (12)	C8A—C9A	1.497 (2)
Cu01—O5	2.2336 (12)	C9A—C10A	1.389 (3)
Cu01—Cu01^i	2.5787 (4)	C9A—C14A	1.392 (3)
O1—C1A	1.264 (2)	C10A—C11A	1.388 (3)
O1—Cu01^i	1.9768 (12)	C10A—H10A	0.9500
O2—C1A	1.266 (2)	C11A—C12A	1.381 (3)
O3—C8A	1.270 (2)	C11A—H11A	0.9500
O4—C8A	1.263 (2)	C12A—C13A	1.384 (3)
O4—Cu01^i	1.9620 (12)	C12A—H12A	0.9500
O6—C15	1.411 (2)	C13A—C14A	1.388 (3)
O6—O6^ii	1.483 (3)	C13A—H13A	0.9500
C1A—C2B	1.49 (2)	C14A—H14A	0.9500
C1A—C2A	1.505 (6)	O5—C15	1.439 (2)
C2A—C3A	1.396 (5)	O5—C18	1.458 (2)
C2A—C7A	1.396 (5)	C15—C16A	1.486 (7)
C3A—C4A	1.385 (5)	C15—C16B	1.632 (18)
C3A—H3A	0.9500	C15—H15	1.0000
C4A—C5A	1.383 (5)	C16A—C17A	1.531 (10)
C4A—H4A	0.9500	C16A—H16A	0.9900
C5A—C6A	1.394 (5)	C16A—H16B	0.9900
C5A—H5A	0.9500	C17A—C18	1.465 (4)
C6A—C7A	1.395 (5)	C17A—H17A	0.9900
C6A—H6A	0.9500	C17A—H17B	0.9900
C7A—H7A	0.9500	C16B—C17B	1.52 (3)
C2B—C3B	1.380 (13)	C16B—H16C	0.9900
C2B—C7B	1.388 (13)	C16B—H16D	0.9900
C3B—C4B	1.403 (13)	C17B—C18	1.606 (11)
C3B—H3B	0.9500	C17B—H17C	0.9900
C4B—C5B	1.376 (12)	C17B—H17D	0.9900
C4B—H4B	0.9500	C18—H18A	0.9900
C5B—C6B	1.381 (12)	C18—H18B	0.9900
C5B—H5B	0.9500
O2—Cu01—O3	168.99 (5)	O4—C8A—C9A	118.11 (15)
O2—Cu01—O4^i	89.36 (5)	O3—C8A—C9A	116.38 (15)
O3—Cu01—O4^i	90.59 (5)	C10A—C9A—C14A	119.53 (17)
O2—Cu01—O1^i	89.00 (5)	C10A—C9A—C8A	120.48 (16)
O3—Cu01—O1^i	88.99 (5)	C14A—C9A—C8A	119.97 (16)
O4^i—Cu01—O1^i	169.18 (5)	C11A—C10A—C9A	120.08 (18)
O2—Cu01—O5	96.06 (5)	C11A—C10A—H10A	120.0
O3—Cu01—O5	94.78 (5)	C9A—C10A—H10A	120.0
O4^i—Cu01—O5	100.51 (5)	C12A—C11A—C10A	119.9 (2)
O1^i—Cu01—O5	90.30 (5)	C12A—C11A—H11A	120.0
O2—Cu01—Cu01^i	85.59 (4)	C10A—C11A—H11A	120.0
O3—Cu01—Cu01^i	83.43 (4)	C11A—C12A—C13A	120.65 (19)
O4^i—Cu01—Cu01^i	85.68 (4)	C11A—C12A—H12A	119.7
O1^i—Cu01—Cu01^i	83.53 (4)	C13A—C12A—H12A	119.7
O5—Cu01—Cu01^i	173.59 (4)	C12A—C13A—C14A	119.44 (19)
C1A—O1—Cu01^i	121.59 (11)	C12A—C13A—H13A	120.3
C1A—O2—Cu01	120.07 (11)	C14A—C13A—H13A	120.3
C8A—O3—Cu01	122.43 (11)	C13A—C14A—C9A	120.38 (19)
C8A—O4—Cu01^i	119.54 (11)	C13A—C14A—H14A	119.8
C15—O6—O6^ii	105.33 (15)	C9A—C14A—H14A	119.8
O1—C1A—O2	125.75 (16)	C15—O5—C18	107.10 (16)
O1—C1A—C2B	124.6 (10)	C15—O5—Cu01	113.21 (10)
O2—C1A—C2B	109.6 (10)	C18—O5—Cu01	118.36 (11)
O1—C1A—C2A	115.2 (3)	O6—C15—O5	111.09 (15)
O2—C1A—C2A	119.0 (3)	O6—C15—C16A	104.8 (5)
C3A—C2A—C7A	119.5 (4)	O5—C15—C16A	107.1 (4)
C3A—C2A—C1A	121.5 (4)	O6—C15—C16B	109.5 (12)
C7A—C2A—C1A	118.8 (4)	O5—C15—C16B	105.9 (9)
C4A—C3A—C2A	119.9 (4)	O6—C15—H15	111.2
C4A—C3A—H3A	120.1	O5—C15—H15	111.2
C2A—C3A—H3A	120.1	C16A—C15—H15	111.2
C5A—C4A—C3A	120.4 (4)	C15—C16A—C17A	104.0 (5)
C5A—C4A—H4A	119.8	C15—C16A—H16A	111.0
C3A—C4A—H4A	119.8	C17A—C16A—H16A	111.0
C4A—C5A—C6A	120.6 (3)	C15—C16A—H16B	111.0
C4A—C5A—H5A	119.7	C17A—C16A—H16B	111.0
C6A—C5A—H5A	119.7	H16A—C16A—H16B	109.0
C5A—C6A—C7A	118.9 (4)	C18—C17A—C16A	104.2 (3)
C5A—C6A—H6A	120.5	C18—C17A—H17A	110.9
C7A—C6A—H6A	120.5	C16A—C17A—H17A	110.9
C6A—C7A—C2A	120.6 (4)	C18—C17A—H17B	110.9
C6A—C7A—H7A	119.7	C16A—C17A—H17B	110.9
C2A—C7A—H7A	119.7	H17A—C17A—H17B	108.9
C3B—C2B—C7B	122.3 (16)	C17B—C16B—C15	102.9 (12)
C3B—C2B—C1A	115.6 (15)	C17B—C16B—H16C	111.2
C7B—C2B—C1A	122.0 (16)	C15—C16B—H16C	111.2
C2B—C3B—C4B	119.4 (14)	C17B—C16B—H16D	111.2
C2B—C3B—H3B	120.3	C15—C16B—H16D	111.2
C4B—C3B—H3B	120.3	H16C—C16B—H16D	109.1
C5B—C4B—C3B	118.6 (12)	C16B—C17B—C18	101.5 (9)
C5B—C4B—H4B	120.7	C16B—C17B—H17C	111.5
C3B—C4B—H4B	120.7	C18—C17B—H17C	111.5
C4B—C5B—C6B	121.1 (13)	C16B—C17B—H17D	111.5
C4B—C5B—H5B	119.5	C18—C17B—H17D	111.5
C6B—C5B—H5B	119.5	H17C—C17B—H17D	109.3
C5B—C6B—C7B	121.2 (13)	O5—C18—C17A	102.7 (2)
C5B—C6B—H6B	119.4	O5—C18—C17B	110.8 (4)
C7B—C6B—H6B	119.4	O5—C18—H18A	111.2
C6B—C7B—C2B	117.3 (13)	C17A—C18—H18A	111.2
C6B—C7B—H7B	121.4	O5—C18—H18B	111.2
C2B—C7B—H7B	121.4	C17A—C18—H18B	111.2
O4—C8A—O3	125.51 (16)	H18A—C18—H18B	109.1

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

(4_corr)

Crystal data

C34H26MgN4O4	F(000) = 1208
Mr = 578.90	Dx = 1.361 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.3068 (12) Å	Cell parameters from 9953 reflections
b = 14.9595 (16) Å	θ = 2.3–30.7°
c = 16.7252 (17) Å	µ = 0.11 mm^−1
β = 93.0500 (15)°	T = 100 K
V = 2825.0 (5) Å^3	Block
Z = 4	0.19 × 0.15 × 0.11 mm

Data collection

Bruker Smart APEX II Ultra diffractometer	8694 independent reflections
Radiation source: BRUKER Rotating Anode	7486 reflections with I > 2σ(I)
ω scans	θmax = 30.6°, θmin = 1.8°
Absorption correction: multi-scan SADABS2015/1	h = −16→16
Tmin = 0.688, Tmax = 0.746	k = 0→21
8694 measured reflections	l = 0→23

Refinement

Refinement on F^2	408 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.109	w = 1/[σ^2(Fo^2) + (0.0572P)^2 + 1.1587P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
8694 reflections	Δρmax = 0.53 e Å^−3
393 parameters	Δρmin = −0.25 e Å^−3

Special details

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

Refinement. Refined as a 2-component twin.

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

	x	y	z	Uiso*/Ueq
Mg01	0.27303 (3)	0.33004 (2)	0.35532 (2)	0.01280 (8)
O002	0.05820 (7)	0.12031 (5)	0.43101 (5)	0.01754 (15)
O003	0.36933 (7)	0.59101 (5)	0.42444 (5)	0.01845 (15)
O004	0.64247 (6)	0.36193 (5)	0.38294 (5)	0.01863 (15)
O005	0.02141 (7)	0.25127 (5)	0.17526 (5)	0.02009 (16)
N006	0.17719 (7)	0.24066 (6)	0.41889 (5)	0.01393 (16)
N007	0.45367 (7)	0.31500 (6)	0.35926 (5)	0.01408 (16)
N008	0.17564 (7)	0.30678 (6)	0.25064 (5)	0.01439 (16)
N009	0.27790 (8)	0.46110 (6)	0.39094 (5)	0.01437 (16)
C00A	0.09846 (9)	0.18576 (6)	0.38134 (6)	0.01502 (18)
C00B	0.18575 (9)	0.21132 (6)	0.49863 (6)	0.01419 (17)
C00C	0.24555 (9)	0.24707 (7)	0.56621 (6)	0.01589 (18)
C00D	0.53110 (9)	0.24423 (7)	0.34385 (6)	0.01441 (18)
C00E	0.16953 (9)	0.35065 (7)	0.17618 (6)	0.01568 (18)
C00F	0.19109 (9)	0.52678 (7)	0.40187 (6)	0.01533 (18)
C00G	0.38171 (9)	0.50288 (6)	0.40451 (6)	0.01558 (18)
C00H	0.52430 (9)	0.38363 (7)	0.38140 (6)	0.01554 (18)
C00I	0.08659 (9)	0.24836 (7)	0.24655 (6)	0.01574 (18)
C00J	0.50888 (9)	0.15750 (7)	0.31659 (6)	0.01638 (18)
C00K	0.24873 (10)	0.60625 (7)	0.42211 (6)	0.01747 (19)
C00L	0.11440 (9)	0.13648 (7)	0.50501 (6)	0.01641 (19)
C00M	0.05149 (9)	0.18663 (7)	0.30316 (6)	0.01741 (19)
H00M	−0.0069	0.1435	0.2875	0.021*
C00N	0.07359 (10)	0.31671 (8)	0.13094 (6)	0.0194 (2)
C00O	0.49687 (9)	0.47091 (7)	0.40126 (7)	0.01804 (19)
H00O	0.5603	0.5111	0.4133	0.022*
C00P	0.64632 (9)	0.27359 (7)	0.35954 (6)	0.01691 (19)
C00Q	0.31476 (10)	0.33241 (7)	0.56302 (6)	0.0189 (2)
H00A	0.3837	0.3233	0.5308	0.028*
H00B	0.3414	0.3502	0.6174	0.028*
H00C	0.2644	0.3795	0.5387	0.028*
C00R	0.06758 (10)	0.52332 (7)	0.39427 (6)	0.0187 (2)
C00S	0.74566 (10)	0.22162 (8)	0.35228 (7)	0.0215 (2)
H00S	0.8234	0.2434	0.3645	0.026*
C00T	0.24330 (9)	0.41462 (7)	0.14515 (6)	0.01751 (19)
C00U	0.38542 (10)	0.12440 (7)	0.29747 (7)	0.0212 (2)
H00D	0.3478	0.1611	0.2548	0.032*
H00E	0.3395	0.1284	0.3454	0.032*
H00F	0.3883	0.0620	0.2797	0.032*
C00V	0.10169 (11)	0.08936 (7)	0.57453 (7)	0.0221 (2)
H00V	0.0542	0.0371	0.5765	0.027*
C00W	0.21198 (11)	0.44281 (8)	0.06727 (7)	0.0231 (2)
H00W	0.2598	0.4864	0.0432	0.028*
C00X	0.19257 (11)	0.68605 (7)	0.43532 (7)	0.0220 (2)
H00X	0.2346	0.7391	0.4500	0.026*
C00Y	0.23244 (10)	0.20083 (8)	0.63780 (6)	0.0205 (2)
H00Y	0.2719	0.2227	0.6854	0.025*
C00Z	0.72358 (10)	0.13471 (8)	0.32567 (7)	0.0232 (2)
H00Z	0.7884	0.0953	0.3194	0.028*
C010	0.60855 (10)	0.10408 (7)	0.30797 (7)	0.0207 (2)
H010	0.5977	0.0445	0.2893	0.025*
C011	0.06969 (11)	0.68338 (8)	0.42566 (8)	0.0255 (2)
H011	0.0256	0.7366	0.4326	0.031*
C012	0.00064 (10)	0.43936 (8)	0.37277 (8)	0.0241 (2)
H01A	0.0151	0.4226	0.3175	0.036*
H01B	−0.0843	0.4495	0.3778	0.036*
H01C	0.0274	0.3911	0.4090	0.036*
C013	0.34921 (10)	0.45009 (8)	0.19231 (7)	0.0222 (2)
H01D	0.3933	0.4905	0.1587	0.033*
H01E	0.4004	0.4003	0.2101	0.033*
H01F	0.3234	0.4827	0.2391	0.033*
C014	0.00984 (10)	0.60436 (8)	0.40605 (8)	0.0241 (2)
H014	−0.0742	0.6057	0.4004	0.029*
C015	0.04090 (11)	0.34451 (9)	0.05433 (7)	0.0260 (2)
H015	−0.0262	0.3209	0.0249	0.031*
C016	0.16357 (11)	0.12379 (8)	0.64201 (7)	0.0236 (2)
H016	0.1587	0.0941	0.6920	0.028*
C017	0.11320 (12)	0.40952 (9)	0.02343 (7)	0.0272 (2)
H017	0.0950	0.4319	−0.0289	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mg01	0.01083 (15)	0.01178 (15)	0.01581 (16)	−0.00159 (11)	0.00077 (12)	0.00026 (11)
O002	0.0203 (4)	0.0143 (3)	0.0184 (3)	−0.0060 (3)	0.0055 (3)	−0.0006 (3)
O003	0.0183 (4)	0.0118 (3)	0.0253 (4)	−0.0002 (3)	0.0005 (3)	−0.0024 (3)
O004	0.0108 (3)	0.0180 (3)	0.0271 (4)	−0.0003 (3)	0.0002 (3)	−0.0034 (3)
O005	0.0176 (4)	0.0245 (4)	0.0178 (3)	−0.0051 (3)	−0.0029 (3)	0.0010 (3)
N006	0.0129 (4)	0.0126 (4)	0.0164 (4)	−0.0009 (3)	0.0021 (3)	0.0001 (3)
N007	0.0127 (4)	0.0126 (4)	0.0169 (4)	−0.0003 (3)	0.0005 (3)	−0.0006 (3)
N008	0.0129 (4)	0.0145 (4)	0.0159 (4)	−0.0014 (3)	0.0015 (3)	0.0005 (3)
N009	0.0137 (4)	0.0127 (4)	0.0168 (4)	0.0011 (3)	0.0019 (3)	0.0005 (3)
C00A	0.0132 (4)	0.0125 (4)	0.0198 (4)	−0.0020 (3)	0.0048 (3)	−0.0002 (3)
C00B	0.0141 (4)	0.0118 (4)	0.0171 (4)	0.0010 (3)	0.0048 (3)	0.0003 (3)
C00C	0.0147 (4)	0.0145 (4)	0.0186 (4)	0.0006 (3)	0.0020 (3)	0.0005 (3)
C00D	0.0128 (4)	0.0158 (4)	0.0147 (4)	0.0014 (3)	0.0018 (3)	0.0009 (3)
C00E	0.0158 (4)	0.0167 (4)	0.0145 (4)	0.0006 (3)	0.0011 (3)	0.0000 (3)
C00F	0.0176 (5)	0.0131 (4)	0.0155 (4)	0.0024 (3)	0.0032 (3)	0.0014 (3)
C00G	0.0182 (5)	0.0113 (4)	0.0173 (4)	−0.0006 (3)	0.0009 (3)	−0.0004 (3)
C00H	0.0109 (4)	0.0170 (4)	0.0186 (4)	−0.0006 (3)	0.0000 (3)	0.0001 (3)
C00I	0.0127 (4)	0.0173 (4)	0.0171 (4)	−0.0007 (3)	0.0000 (3)	−0.0025 (3)
C00J	0.0166 (4)	0.0161 (4)	0.0166 (4)	0.0002 (4)	0.0029 (3)	−0.0007 (3)
C00K	0.0191 (5)	0.0150 (4)	0.0185 (4)	0.0012 (4)	0.0025 (4)	0.0006 (3)
C00L	0.0182 (5)	0.0131 (4)	0.0184 (4)	−0.0011 (3)	0.0052 (4)	−0.0024 (3)
C00M	0.0146 (4)	0.0172 (4)	0.0204 (5)	−0.0051 (3)	0.0008 (4)	−0.0013 (4)
C00N	0.0173 (5)	0.0224 (5)	0.0184 (5)	−0.0020 (4)	0.0001 (4)	0.0005 (4)
C00O	0.0145 (4)	0.0144 (4)	0.0251 (5)	−0.0026 (3)	−0.0001 (4)	−0.0024 (4)
C00P	0.0144 (4)	0.0172 (4)	0.0193 (4)	0.0003 (4)	0.0013 (3)	−0.0007 (4)
C00Q	0.0191 (5)	0.0169 (4)	0.0205 (5)	−0.0036 (4)	−0.0016 (4)	0.0012 (4)
C00R	0.0171 (5)	0.0178 (5)	0.0215 (5)	0.0022 (4)	0.0049 (4)	0.0018 (4)
C00S	0.0131 (4)	0.0250 (5)	0.0265 (5)	0.0027 (4)	0.0014 (4)	−0.0012 (4)
C00T	0.0179 (5)	0.0175 (5)	0.0173 (4)	−0.0008 (4)	0.0031 (4)	0.0005 (3)
C00U	0.0176 (5)	0.0173 (5)	0.0288 (5)	−0.0018 (4)	0.0030 (4)	−0.0058 (4)
C00V	0.0289 (6)	0.0160 (5)	0.0224 (5)	−0.0050 (4)	0.0093 (4)	0.0005 (4)
C00W	0.0273 (6)	0.0241 (5)	0.0183 (5)	−0.0026 (4)	0.0031 (4)	0.0037 (4)
C00X	0.0270 (6)	0.0144 (5)	0.0252 (5)	0.0025 (4)	0.0060 (4)	−0.0004 (4)
C00Y	0.0237 (5)	0.0202 (5)	0.0178 (5)	−0.0014 (4)	0.0021 (4)	0.0007 (4)
C00Z	0.0184 (5)	0.0231 (5)	0.0284 (5)	0.0061 (4)	0.0052 (4)	−0.0018 (4)
C010	0.0213 (5)	0.0172 (5)	0.0236 (5)	0.0032 (4)	0.0035 (4)	−0.0024 (4)
C011	0.0263 (6)	0.0182 (5)	0.0330 (6)	0.0074 (4)	0.0102 (5)	0.0004 (4)
C012	0.0156 (5)	0.0214 (5)	0.0357 (6)	0.0005 (4)	0.0034 (4)	−0.0012 (4)
C013	0.0213 (5)	0.0249 (5)	0.0206 (5)	−0.0072 (4)	0.0020 (4)	0.0033 (4)
C014	0.0191 (5)	0.0220 (5)	0.0320 (6)	0.0060 (4)	0.0076 (4)	0.0017 (4)
C015	0.0247 (6)	0.0338 (6)	0.0189 (5)	−0.0033 (5)	−0.0046 (4)	0.0023 (4)
C016	0.0323 (6)	0.0200 (5)	0.0191 (5)	−0.0032 (4)	0.0068 (4)	0.0035 (4)
C017	0.0304 (6)	0.0331 (6)	0.0180 (5)	−0.0019 (5)	−0.0014 (4)	0.0055 (4)

Geometric parameters (Å, º)

Mg01—N008	2.0480 (9)	C00N—C015	1.3788 (15)
Mg01—N009	2.0490 (9)	C00O—H00O	0.9500
Mg01—N007	2.0525 (9)	C00P—C00S	1.3766 (15)
Mg01—N006	2.0531 (9)	C00Q—H00A	0.9800
O002—C00A	1.3770 (12)	C00Q—H00B	0.9800
O002—C00L	1.3821 (13)	C00Q—H00C	0.9800
O003—C00G	1.3688 (12)	C00R—C014	1.3958 (15)
O003—C00K	1.3811 (13)	C00R—C012	1.5003 (16)
O004—C00H	1.3739 (12)	C00S—C00Z	1.3925 (17)
O004—C00P	1.3796 (13)	C00S—H00S	0.9500
O005—C00I	1.3686 (12)	C00T—C00W	1.3967 (15)
O005—C00N	1.3793 (13)	C00T—C013	1.4957 (15)
N006—C00A	1.3424 (13)	C00U—H00D	0.9800
N006—C00B	1.4024 (13)	C00U—H00E	0.9800
N007—C00H	1.3408 (13)	C00U—H00F	0.9800
N007—C00D	1.4062 (13)	C00V—C016	1.3946 (17)
N008—C00I	1.3322 (13)	C00V—H00V	0.9500
N008—C00E	1.4061 (13)	C00W—C017	1.3949 (17)
N009—C00G	1.3385 (13)	C00W—H00W	0.9500
N009—C00F	1.4076 (13)	C00X—C011	1.3907 (17)
C00A—C00M	1.3850 (14)	C00X—H00X	0.9500
C00B—C00L	1.3873 (14)	C00Y—C016	1.3949 (16)
C00B—C00C	1.3927 (14)	C00Y—H00Y	0.9500
C00C—C00Y	1.3975 (14)	C00Z—C010	1.3958 (16)
C00C—C00Q	1.4998 (14)	C00Z—H00Z	0.9500
C00D—C00P	1.3866 (14)	C010—H010	0.9500
C00D—C00J	1.3935 (14)	C011—C014	1.3926 (17)
C00E—C00N	1.3855 (14)	C011—H011	0.9500
C00E—C00T	1.3881 (14)	C012—H01A	0.9800
C00F—C00K	1.3890 (14)	C012—H01B	0.9800
C00F—C00R	1.3965 (15)	C012—H01C	0.9800
C00G—C00O	1.3909 (15)	C013—H01D	0.9800
C00H—C00O	1.3864 (14)	C013—H01E	0.9800
C00I—C00M	1.3952 (14)	C013—H01F	0.9800
C00J—C010	1.3953 (15)	C014—H014	0.9500
C00J—C00U	1.4995 (15)	C015—C017	1.3879 (18)
C00K—C00X	1.3755 (14)	C015—H015	0.9500
C00L—C00V	1.3738 (15)	C016—H016	0.9500
C00M—H00M	0.9500	C017—H017	0.9500
N008—Mg01—N009	114.59 (4)	C00S—C00P—C00D	124.55 (10)
N008—Mg01—N007	119.84 (4)	O004—C00P—C00D	108.28 (9)
N009—Mg01—N007	94.84 (4)	C00C—C00Q—H00A	109.5
N008—Mg01—N006	93.29 (4)	C00C—C00Q—H00B	109.5
N009—Mg01—N006	118.64 (4)	H00A—C00Q—H00B	109.5
N007—Mg01—N006	117.63 (4)	C00C—C00Q—H00C	109.5
C00A—O002—C00L	105.36 (8)	H00A—C00Q—H00C	109.5
C00G—O003—C00K	105.41 (8)	H00B—C00Q—H00C	109.5
C00H—O004—C00P	105.45 (8)	C014—C00R—C00F	115.34 (10)
C00I—O005—C00N	105.36 (8)	C014—C00R—C012	121.82 (10)
C00A—N006—C00B	105.30 (8)	C00F—C00R—C012	122.82 (10)
C00A—N006—Mg01	120.75 (7)	C00P—C00S—C00Z	114.98 (10)
C00B—N006—Mg01	133.21 (7)	C00P—C00S—H00S	122.5
C00H—N007—C00D	105.05 (8)	C00Z—C00S—H00S	122.5
C00H—N007—Mg01	120.13 (7)	C00E—C00T—C00W	115.42 (10)
C00D—N007—Mg01	134.82 (7)	C00E—C00T—C013	121.84 (9)
C00I—N008—C00E	105.03 (8)	C00W—C00T—C013	122.74 (10)
C00I—N008—Mg01	121.72 (7)	C00J—C00U—H00D	109.5
C00E—N008—Mg01	132.59 (7)	C00J—C00U—H00E	109.5
C00G—N009—C00F	105.27 (8)	H00D—C00U—H00E	109.5
C00G—N009—Mg01	120.39 (7)	C00J—C00U—H00F	109.5
C00F—N009—Mg01	134.23 (7)	H00D—C00U—H00F	109.5
N006—C00A—O002	112.64 (9)	H00E—C00U—H00F	109.5
N006—C00A—C00M	130.34 (9)	C00L—C00V—C016	115.15 (10)
O002—C00A—C00M	116.99 (9)	C00L—C00V—H00V	122.4
C00L—C00B—C00C	120.44 (9)	C016—C00V—H00V	122.4
C00L—C00B—N006	108.35 (9)	C017—C00W—C00T	122.59 (11)
C00C—C00B—N006	131.11 (9)	C017—C00W—H00W	118.7
C00B—C00C—C00Y	115.86 (9)	C00T—C00W—H00W	118.7
C00B—C00C—C00Q	121.99 (9)	C00K—C00X—C011	115.04 (11)
C00Y—C00C—C00Q	122.08 (10)	C00K—C00X—H00X	122.5
C00P—C00D—C00J	120.54 (9)	C011—C00X—H00X	122.5
C00P—C00D—N007	108.34 (9)	C016—C00Y—C00C	122.49 (10)
C00J—C00D—N007	131.12 (9)	C016—C00Y—H00Y	118.8
C00N—C00E—C00T	121.14 (10)	C00C—C00Y—H00Y	118.8
C00N—C00E—N008	108.22 (9)	C00S—C00Z—C010	121.56 (10)
C00T—C00E—N008	130.59 (9)	C00S—C00Z—H00Z	119.2
C00K—C00F—C00R	120.52 (10)	C010—C00Z—H00Z	119.2
C00K—C00F—N009	107.92 (9)	C00J—C010—C00Z	122.59 (10)
C00R—C00F—N009	131.55 (10)	C00J—C010—H010	118.7
N009—C00G—O003	113.01 (9)	C00Z—C010—H010	118.7
N009—C00G—C00O	130.32 (9)	C00X—C011—C014	121.45 (10)
O003—C00G—C00O	116.67 (9)	C00X—C011—H011	119.3
N007—C00H—O004	112.86 (9)	C014—C011—H011	119.3
N007—C00H—C00O	130.53 (9)	C00R—C012—H01A	109.5
O004—C00H—C00O	116.60 (9)	C00R—C012—H01B	109.5
N008—C00I—O005	113.22 (9)	H01A—C012—H01B	109.5
N008—C00I—C00M	129.85 (9)	C00R—C012—H01C	109.5
O005—C00I—C00M	116.92 (9)	H01A—C012—H01C	109.5
C00D—C00J—C010	115.75 (10)	H01B—C012—H01C	109.5
C00D—C00J—C00U	121.79 (9)	C00T—C013—H01D	109.5
C010—C00J—C00U	122.46 (10)	C00T—C013—H01E	109.5
C00X—C00K—O003	127.03 (10)	H01D—C013—H01E	109.5
C00X—C00K—C00F	124.57 (10)	C00T—C013—H01F	109.5
O003—C00K—C00F	108.38 (9)	H01D—C013—H01F	109.5
C00V—C00L—O002	127.18 (10)	H01E—C013—H01F	109.5
C00V—C00L—C00B	124.52 (10)	C011—C014—C00R	123.05 (11)
O002—C00L—C00B	108.29 (9)	C011—C014—H014	118.5
C00A—C00M—C00I	122.57 (9)	C00R—C014—H014	118.5
C00A—C00M—H00M	118.7	C00N—C015—C017	115.04 (11)
C00I—C00M—H00M	118.7	C00N—C015—H015	122.5
C015—C00N—O005	127.76 (10)	C017—C015—H015	122.5
C015—C00N—C00E	124.08 (11)	C00V—C016—C00Y	121.45 (10)
O005—C00N—C00E	108.15 (9)	C00V—C016—H016	119.3
C00H—C00O—C00G	123.71 (9)	C00Y—C016—H016	119.3
C00H—C00O—H00O	118.1	C015—C017—C00W	121.70 (11)
C00G—C00O—H00O	118.1	C015—C017—H017	119.1
C00S—C00P—O004	127.17 (10)	C00W—C017—H017	119.1

(4_filter)

Crystal data

C34H26MgN4O4	F(000) = 1208
Mr = 578.90	Dx = 1.357 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.3182 (14) Å	Cell parameters from 9930 reflections
b = 14.9745 (18) Å	θ = 2.2–30.6°
c = 16.744 (2) Å	µ = 0.11 mm^−1
β = 93.044 (2)°	T = 100 K
V = 2833.9 (6) Å^3	Block
Z = 4	0.19 × 0.15 × 0.11 mm

Data collection

Bruker Smart APEX II Ultra diffractometer	7421 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating Anode	Rint = 0.031
ω scans	θmax = 30.8°, θmin = 1.8°
Absorption correction: multi-scan SADABS2015/1	h = −16→16
Tmin = 0.679, Tmax = 0.746	k = −21→21
36495 measured reflections	l = −24→24
8866 independent reflections

Refinement

Refinement on F^2	408 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.111	w = 1/[σ^2(Fo^2) + (0.0582P)^2 + 0.8513P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
8866 reflections	Δρmax = 0.45 e Å^−3
392 parameters	Δρmin = −0.26 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Mg01	0.27308 (3)	0.33005 (2)	0.35534 (2)	0.01305 (8)
O002	0.05821 (7)	0.12026 (5)	0.43094 (4)	0.01763 (15)
O003	0.36932 (7)	0.59096 (5)	0.42442 (5)	0.01854 (15)
O004	0.64246 (7)	0.36195 (5)	0.38294 (5)	0.01880 (16)
O005	0.02151 (7)	0.25130 (5)	0.17522 (5)	0.02027 (16)
N006	0.17719 (8)	0.24073 (6)	0.41883 (5)	0.01414 (16)
N007	0.45369 (8)	0.31493 (6)	0.35926 (5)	0.01436 (16)
N008	0.17556 (8)	0.30673 (6)	0.25062 (5)	0.01442 (16)
N009	0.27790 (8)	0.46115 (6)	0.39100 (5)	0.01435 (16)
C00A	0.09842 (9)	0.18575 (6)	0.38132 (6)	0.01488 (18)
C00B	0.24554 (9)	0.24707 (7)	0.56621 (6)	0.01593 (19)
C00C	0.18572 (9)	0.21132 (7)	0.49862 (6)	0.01444 (18)
C00D	0.53109 (9)	0.24424 (7)	0.34383 (6)	0.01451 (18)
C00E	0.52438 (9)	0.38366 (7)	0.38137 (6)	0.01551 (18)
C00F	0.08657 (9)	0.24837 (7)	0.24648 (6)	0.01584 (19)
C00G	0.19122 (9)	0.52685 (7)	0.40182 (6)	0.01565 (19)
C00H	0.38175 (9)	0.50281 (6)	0.40460 (6)	0.01554 (19)
C00I	0.16944 (9)	0.35062 (7)	0.17617 (6)	0.01600 (19)
C00J	0.24870 (10)	0.60625 (7)	0.42200 (6)	0.01741 (19)
C00K	0.50887 (9)	0.15751 (7)	0.31656 (6)	0.01665 (19)
C00L	0.05149 (9)	0.18672 (7)	0.30318 (6)	0.01742 (19)
H00L	−0.0069	0.1437	0.2875	0.021*
C00M	0.49681 (9)	0.47082 (7)	0.40122 (7)	0.0182 (2)
H00M	0.5602	0.5111	0.4132	0.022*
C00N	0.11442 (9)	0.13650 (7)	0.50502 (6)	0.01636 (19)
C00O	0.07358 (10)	0.31670 (8)	0.13092 (6)	0.0195 (2)
C00P	0.64636 (9)	0.27364 (7)	0.35964 (6)	0.01691 (19)
C00Q	0.06765 (10)	0.52335 (7)	0.39426 (6)	0.0187 (2)
C00R	0.31472 (10)	0.33236 (7)	0.56297 (6)	0.0192 (2)
H00A	0.2645	0.3793	0.5385	0.029*
H00B	0.3837	0.3232	0.5310	0.029*
H00C	0.3411	0.3503	0.6173	0.029*
C00S	0.24327 (10)	0.41469 (7)	0.14517 (6)	0.01762 (19)
C00T	0.74561 (10)	0.22166 (8)	0.35229 (7)	0.0218 (2)
H00T	0.8233	0.2434	0.3644	0.026*
C00U	0.38554 (10)	0.12434 (7)	0.29750 (7)	0.0213 (2)
H00D	0.3885	0.0621	0.2797	0.032*
H00E	0.3478	0.1611	0.2549	0.032*
H00F	0.3397	0.1282	0.3454	0.032*
C00V	0.10169 (11)	0.08934 (7)	0.57452 (7)	0.0224 (2)
H00V	0.0542	0.0372	0.5765	0.027*
C00W	0.23229 (10)	0.20076 (8)	0.63776 (6)	0.0208 (2)
H00W	0.2716	0.2227	0.6853	0.025*
C00X	0.21204 (11)	0.44285 (8)	0.06726 (7)	0.0232 (2)
H00X	0.2599	0.4863	0.0432	0.028*
C00Y	0.19263 (11)	0.68599 (7)	0.43525 (7)	0.0223 (2)
H00Y	0.2347	0.7389	0.4499	0.027*
C00Z	0.60864 (10)	0.10419 (7)	0.30801 (7)	0.0209 (2)
H00Z	0.5979	0.0447	0.2894	0.025*
C010	0.06969 (11)	0.68337 (8)	0.42565 (8)	0.0259 (2)
H010	0.0257	0.7366	0.4326	0.031*
C011	0.72346 (10)	0.13474 (8)	0.32575 (7)	0.0232 (2)
H011	0.7881	0.0953	0.3196	0.028*
C012	0.00060 (10)	0.43936 (8)	0.37285 (8)	0.0241 (2)
H01A	0.0148	0.4226	0.3176	0.036*
H01B	−0.0842	0.4496	0.3780	0.036*
H01C	0.0274	0.3911	0.4090	0.036*
C013	0.34922 (10)	0.45013 (8)	0.19225 (7)	0.0221 (2)
H01D	0.3931	0.4906	0.1587	0.033*
H01E	0.4005	0.4004	0.2098	0.033*
H01F	0.3235	0.4826	0.2391	0.033*
C014	0.16369 (11)	0.12372 (8)	0.64197 (7)	0.0239 (2)
H014	0.1590	0.0940	0.6918	0.029*
C015	0.00983 (11)	0.60425 (8)	0.40605 (7)	0.0241 (2)
H015	−0.0741	0.6055	0.4005	0.029*
C016	0.04091 (11)	0.34450 (9)	0.05432 (7)	0.0262 (2)
H016	−0.0260	0.3209	0.0249	0.031*
C017	0.11321 (12)	0.40959 (9)	0.02339 (7)	0.0275 (2)
H017	0.0949	0.4320	−0.0289	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mg01	0.01099 (16)	0.01193 (16)	0.01623 (16)	−0.00143 (12)	0.00078 (12)	0.00025 (12)
O002	0.0201 (4)	0.0145 (3)	0.0187 (3)	−0.0060 (3)	0.0052 (3)	−0.0007 (3)
O003	0.0180 (4)	0.0119 (3)	0.0257 (4)	−0.0003 (3)	0.0004 (3)	−0.0025 (3)
O004	0.0113 (3)	0.0175 (4)	0.0274 (4)	−0.0007 (3)	−0.0003 (3)	−0.0032 (3)
O005	0.0179 (4)	0.0248 (4)	0.0178 (3)	−0.0051 (3)	−0.0027 (3)	0.0012 (3)
N006	0.0128 (4)	0.0125 (4)	0.0172 (4)	−0.0008 (3)	0.0018 (3)	0.0001 (3)
N007	0.0131 (4)	0.0129 (4)	0.0170 (4)	−0.0001 (3)	0.0004 (3)	−0.0005 (3)
N008	0.0126 (4)	0.0142 (4)	0.0165 (4)	−0.0015 (3)	0.0013 (3)	0.0004 (3)
N009	0.0134 (4)	0.0123 (4)	0.0174 (4)	0.0009 (3)	0.0018 (3)	0.0003 (3)
C00A	0.0131 (4)	0.0122 (4)	0.0197 (4)	−0.0017 (3)	0.0048 (3)	−0.0006 (3)
C00B	0.0143 (4)	0.0143 (4)	0.0193 (5)	0.0004 (3)	0.0022 (4)	0.0003 (3)
C00C	0.0144 (4)	0.0120 (4)	0.0174 (4)	0.0013 (3)	0.0049 (3)	0.0003 (3)
C00D	0.0127 (4)	0.0156 (4)	0.0153 (4)	0.0010 (3)	0.0015 (3)	0.0009 (3)
C00E	0.0107 (4)	0.0167 (4)	0.0192 (4)	−0.0006 (3)	0.0006 (3)	0.0004 (3)
C00F	0.0128 (4)	0.0172 (4)	0.0174 (4)	−0.0003 (3)	0.0000 (3)	−0.0022 (3)
C00G	0.0177 (5)	0.0136 (4)	0.0159 (4)	0.0028 (3)	0.0031 (3)	0.0018 (3)
C00H	0.0188 (5)	0.0108 (4)	0.0169 (4)	−0.0011 (3)	0.0003 (4)	−0.0003 (3)
C00I	0.0158 (5)	0.0171 (4)	0.0152 (4)	0.0010 (4)	0.0009 (3)	−0.0003 (3)
C00J	0.0184 (5)	0.0150 (4)	0.0190 (4)	0.0012 (4)	0.0028 (4)	0.0008 (3)
C00K	0.0169 (5)	0.0162 (4)	0.0170 (4)	0.0005 (4)	0.0026 (4)	−0.0006 (3)
C00L	0.0150 (5)	0.0163 (4)	0.0209 (5)	−0.0045 (4)	0.0006 (4)	−0.0014 (4)
C00M	0.0151 (5)	0.0140 (4)	0.0254 (5)	−0.0029 (4)	−0.0005 (4)	−0.0024 (4)
C00N	0.0179 (5)	0.0130 (4)	0.0186 (4)	−0.0009 (4)	0.0054 (4)	−0.0026 (3)
C00O	0.0170 (5)	0.0225 (5)	0.0189 (5)	−0.0019 (4)	0.0001 (4)	0.0005 (4)
C00P	0.0146 (5)	0.0162 (4)	0.0199 (4)	0.0005 (4)	0.0008 (4)	−0.0009 (4)
C00Q	0.0176 (5)	0.0174 (5)	0.0214 (5)	0.0017 (4)	0.0045 (4)	0.0019 (4)
C00R	0.0196 (5)	0.0176 (5)	0.0201 (5)	−0.0035 (4)	−0.0014 (4)	0.0009 (4)
C00S	0.0180 (5)	0.0175 (5)	0.0175 (4)	−0.0001 (4)	0.0025 (4)	0.0005 (4)
C00T	0.0134 (5)	0.0245 (5)	0.0276 (5)	0.0027 (4)	0.0016 (4)	−0.0012 (4)
C00U	0.0180 (5)	0.0172 (5)	0.0289 (5)	−0.0018 (4)	0.0026 (4)	−0.0054 (4)
C00V	0.0295 (6)	0.0159 (5)	0.0227 (5)	−0.0048 (4)	0.0092 (4)	0.0003 (4)
C00W	0.0233 (5)	0.0209 (5)	0.0183 (5)	−0.0007 (4)	0.0019 (4)	0.0009 (4)
C00X	0.0276 (6)	0.0237 (5)	0.0186 (5)	−0.0025 (4)	0.0030 (4)	0.0038 (4)
C00Y	0.0272 (6)	0.0145 (5)	0.0257 (5)	0.0027 (4)	0.0061 (4)	−0.0003 (4)
C00Z	0.0217 (5)	0.0176 (5)	0.0238 (5)	0.0037 (4)	0.0035 (4)	−0.0021 (4)
C010	0.0268 (6)	0.0177 (5)	0.0339 (6)	0.0073 (4)	0.0097 (5)	−0.0001 (4)
C011	0.0185 (5)	0.0224 (5)	0.0291 (6)	0.0066 (4)	0.0050 (4)	−0.0015 (4)
C012	0.0155 (5)	0.0209 (5)	0.0360 (6)	0.0004 (4)	0.0039 (4)	−0.0007 (4)
C013	0.0209 (5)	0.0248 (5)	0.0206 (5)	−0.0070 (4)	0.0021 (4)	0.0034 (4)
C014	0.0323 (6)	0.0202 (5)	0.0198 (5)	−0.0031 (4)	0.0064 (4)	0.0036 (4)
C015	0.0184 (5)	0.0226 (5)	0.0320 (6)	0.0055 (4)	0.0075 (4)	0.0011 (4)
C016	0.0240 (6)	0.0336 (6)	0.0203 (5)	−0.0033 (5)	−0.0043 (4)	0.0026 (4)
C017	0.0315 (6)	0.0325 (6)	0.0183 (5)	−0.0017 (5)	−0.0015 (4)	0.0060 (4)

Geometric parameters (Å, º)

Mg01—N008	2.0516 (9)	C00N—C00V	1.3753 (15)
Mg01—N009	2.0518 (9)	C00O—C016	1.3802 (15)
Mg01—N006	2.0542 (9)	C00P—C00T	1.3775 (15)
Mg01—N007	2.0543 (10)	C00Q—C015	1.3958 (15)
O002—C00A	1.3781 (12)	C00Q—C012	1.5025 (16)
O002—C00N	1.3852 (13)	C00R—H00A	0.9800
O003—C00H	1.3701 (12)	C00R—H00B	0.9800
O003—C00J	1.3827 (13)	C00R—H00C	0.9800
O004—C00E	1.3743 (12)	C00S—C00X	1.3985 (15)
O004—C00P	1.3801 (13)	C00S—C013	1.4968 (15)
O005—C00F	1.3692 (12)	C00T—C011	1.3937 (17)
O005—C00O	1.3795 (13)	C00T—H00T	0.9500
N006—C00A	1.3446 (13)	C00U—H00D	0.9800
N006—C00C	1.4052 (13)	C00U—H00E	0.9800
N007—C00E	1.3435 (13)	C00U—H00F	0.9800
N007—C00D	1.4067 (13)	C00V—C014	1.3960 (17)
N008—C00F	1.3325 (13)	C00V—H00V	0.9500
N008—C00I	1.4076 (13)	C00W—C014	1.3945 (16)
N009—C00H	1.3395 (13)	C00W—H00W	0.9500
N009—C00G	1.4078 (13)	C00X—C017	1.3970 (17)
C00A—C00L	1.3857 (14)	C00X—H00X	0.9500
C00B—C00C	1.3944 (14)	C00Y—C010	1.3928 (18)
C00B—C00W	1.3991 (15)	C00Y—H00Y	0.9500
C00B—C00R	1.5006 (15)	C00Z—C011	1.3947 (16)
C00C—C00N	1.3882 (14)	C00Z—H00Z	0.9500
C00D—C00P	1.3890 (14)	C010—C015	1.3953 (17)
C00D—C00K	1.3951 (14)	C010—H010	0.9500
C00E—C00M	1.3865 (14)	C011—H011	0.9500
C00F—C00L	1.3970 (14)	C012—H01A	0.9800
C00G—C00J	1.3884 (15)	C012—H01B	0.9800
C00G—C00Q	1.3986 (15)	C012—H01C	0.9800
C00H—C00M	1.3916 (15)	C013—H01D	0.9800
C00I—C00O	1.3863 (15)	C013—H01E	0.9800
C00I—C00S	1.3908 (15)	C013—H01F	0.9800
C00J—C00Y	1.3758 (15)	C014—H014	0.9500
C00K—C00Z	1.3965 (15)	C015—H015	0.9500
C00K—C00U	1.5000 (15)	C016—C017	1.3902 (18)
C00L—H00L	0.9500	C016—H016	0.9500
C00M—H00M	0.9500	C017—H017	0.9500
N008—Mg01—N009	114.60 (4)	C00T—C00P—C00D	124.47 (10)
N008—Mg01—N006	93.24 (4)	O004—C00P—C00D	108.28 (9)
N009—Mg01—N006	118.62 (4)	C015—C00Q—C00G	115.39 (10)
N008—Mg01—N007	119.85 (4)	C015—C00Q—C012	121.71 (10)
N009—Mg01—N007	94.88 (4)	C00G—C00Q—C012	122.88 (10)
N006—Mg01—N007	117.64 (4)	C00B—C00R—H00A	109.5
C00A—O002—C00N	105.33 (8)	C00B—C00R—H00B	109.5
C00H—O003—C00J	105.45 (8)	H00A—C00R—H00B	109.5
C00E—O004—C00P	105.48 (8)	C00B—C00R—H00C	109.5
C00F—O005—C00O	105.42 (8)	H00A—C00R—H00C	109.5
C00A—N006—C00C	105.22 (8)	H00B—C00R—H00C	109.5
C00A—N006—Mg01	120.82 (7)	C00I—C00S—C00X	115.41 (10)
C00C—N006—Mg01	133.21 (7)	C00I—C00S—C013	121.90 (9)
C00E—N007—C00D	105.04 (8)	C00X—C00S—C013	122.69 (10)
C00E—N007—Mg01	120.09 (7)	C00P—C00T—C011	114.99 (10)
C00D—N007—Mg01	134.86 (7)	C00P—C00T—H00T	122.5
C00F—N008—C00I	104.99 (8)	C011—C00T—H00T	122.5
C00F—N008—Mg01	121.80 (7)	C00K—C00U—H00D	109.5
C00I—N008—Mg01	132.56 (7)	C00K—C00U—H00E	109.5
C00H—N009—C00G	105.30 (8)	H00D—C00U—H00E	109.5
C00H—N009—Mg01	120.31 (7)	C00K—C00U—H00F	109.5
C00G—N009—Mg01	134.28 (7)	H00D—C00U—H00F	109.5
N006—C00A—O002	112.71 (9)	H00E—C00U—H00F	109.5
N006—C00A—C00L	130.25 (9)	C00N—C00V—C014	115.12 (10)
O002—C00A—C00L	117.02 (9)	C00N—C00V—H00V	122.4
C00C—C00B—C00W	115.79 (10)	C014—C00V—H00V	122.4
C00C—C00B—C00R	121.95 (9)	C014—C00W—C00B	122.59 (10)
C00W—C00B—C00R	122.19 (10)	C014—C00W—H00W	118.7
C00N—C00C—C00B	120.43 (9)	C00B—C00W—H00W	118.7
C00N—C00C—N006	108.39 (9)	C017—C00X—C00S	122.59 (11)
C00B—C00C—N006	131.08 (9)	C017—C00X—H00X	118.7
C00P—C00D—C00K	120.57 (9)	C00S—C00X—H00X	118.7
C00P—C00D—N007	108.32 (9)	C00J—C00Y—C010	115.06 (11)
C00K—C00D—N007	131.11 (9)	C00J—C00Y—H00Y	122.5
N007—C00E—O004	112.85 (9)	C010—C00Y—H00Y	122.5
N007—C00E—C00M	130.46 (10)	C011—C00Z—C00K	122.68 (10)
O004—C00E—C00M	116.69 (9)	C011—C00Z—H00Z	118.7
N008—C00F—O005	113.23 (9)	C00K—C00Z—H00Z	118.7
N008—C00F—C00L	129.75 (9)	C00Y—C010—C015	121.38 (10)
O005—C00F—C00L	117.02 (9)	C00Y—C010—H010	119.3
C00J—C00G—C00Q	120.49 (10)	C015—C010—H010	119.3
C00J—C00G—N009	108.00 (9)	C00T—C011—C00Z	121.60 (10)
C00Q—C00G—N009	131.49 (10)	C00T—C011—H011	119.2
N009—C00H—O003	112.92 (9)	C00Z—C011—H011	119.2
N009—C00H—C00M	130.34 (9)	C00Q—C012—H01A	109.5
O003—C00H—C00M	116.74 (9)	C00Q—C012—H01B	109.5
C00O—C00I—C00S	121.14 (10)	H01A—C012—H01B	109.5
C00O—C00I—N008	108.26 (9)	C00Q—C012—H01C	109.5
C00S—C00I—N008	130.56 (9)	H01A—C012—H01C	109.5
C00Y—C00J—O003	127.03 (10)	H01B—C012—H01C	109.5
C00Y—C00J—C00G	124.63 (11)	C00S—C013—H01D	109.5
O003—C00J—C00G	108.32 (9)	C00S—C013—H01E	109.5
C00D—C00K—C00Z	115.66 (10)	H01D—C013—H01E	109.5
C00D—C00K—C00U	121.84 (9)	C00S—C013—H01F	109.5
C00Z—C00K—C00U	122.50 (10)	H01D—C013—H01F	109.5
C00A—C00L—C00F	122.69 (9)	H01E—C013—H01F	109.5
C00A—C00L—H00L	118.7	C00W—C014—C00V	121.43 (10)
C00F—C00L—H00L	118.7	C00W—C014—H014	119.3
C00E—C00M—C00H	123.84 (9)	C00V—C014—H014	119.3
C00E—C00M—H00M	118.1	C010—C015—C00Q	123.01 (11)
C00H—C00M—H00M	118.1	C010—C015—H015	118.5
C00V—C00N—O002	127.14 (10)	C00Q—C015—H015	118.5
C00V—C00N—C00C	124.55 (10)	C00O—C016—C017	115.07 (11)
O002—C00N—C00C	108.29 (9)	C00O—C016—H016	122.5
O005—C00O—C016	127.79 (10)	C017—C016—H016	122.5
O005—C00O—C00I	108.09 (9)	C016—C017—C00X	121.66 (11)
C016—C00O—C00I	124.10 (11)	C016—C017—H017	119.2
C00T—C00P—O004	127.25 (10)	C00X—C017—H017	119.2

(4_uncorr)

Crystal data

C34H26MgN4O4	F(000) = 1208
Mr = 578.90	Dx = 1.361 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.3068 (12) Å	Cell parameters from 9953 reflections
b = 14.9595 (16) Å	θ = 2.3–30.7°
c = 16.7252 (17) Å	µ = 0.11 mm^−1
β = 93.0500 (15)°	T = 100 K
V = 2825.0 (5) Å^3	Block
Z = 4	0.19 × 0.15 × 0.11 mm

Data collection

Bruker Smart APEX II Ultra diffractometer	7463 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating Anode	Rint = 0.027
ω scans	θmax = 30.6°, θmin = 1.8°
Absorption correction: multi-scan SADABS2015/1	h = −16→16
Tmin = 0.688, Tmax = 0.746	k = −21→21
36155 measured reflections	l = −23→23
8694 independent reflections

Refinement

Refinement on F^2	408 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.041	H-atom parameters constrained
wR(F^2) = 0.115	w = 1/[σ^2(Fo^2) + (0.0609P)^2 + 1.1405P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
8694 reflections	Δρmax = 0.53 e Å^−3
392 parameters	Δρmin = −0.25 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Mg01	0.27304 (3)	0.33006 (2)	0.35532 (2)	0.01282 (8)
O002	0.05823 (7)	0.12031 (5)	0.43100 (5)	0.01756 (16)
O003	0.36933 (7)	0.59101 (5)	0.42443 (5)	0.01842 (16)
O004	0.64249 (7)	0.36193 (5)	0.38293 (5)	0.01856 (16)
O005	0.02145 (7)	0.25129 (6)	0.17528 (5)	0.02010 (17)
N006	0.17714 (8)	0.24066 (6)	0.41890 (5)	0.01395 (16)
N007	0.45364 (8)	0.31500 (6)	0.35925 (5)	0.01412 (16)
N008	0.17567 (8)	0.30678 (6)	0.25060 (5)	0.01442 (17)
N009	0.27788 (8)	0.46112 (6)	0.39094 (5)	0.01437 (16)
C00A	0.09843 (9)	0.18575 (7)	0.38137 (6)	0.01504 (19)
C00B	0.18576 (9)	0.21131 (7)	0.49862 (6)	0.01418 (18)
C00C	0.24554 (9)	0.24709 (7)	0.56622 (6)	0.01587 (19)
C00D	0.53114 (9)	0.24422 (7)	0.34386 (6)	0.01442 (18)
C00E	0.16958 (9)	0.35065 (7)	0.17615 (6)	0.01568 (19)
C00F	0.19106 (9)	0.52678 (7)	0.40185 (6)	0.01533 (19)
C00G	0.38172 (10)	0.50288 (7)	0.40452 (6)	0.01553 (19)
C00H	0.52429 (9)	0.38365 (7)	0.38140 (6)	0.01557 (19)
C00I	0.08660 (9)	0.24836 (7)	0.24657 (6)	0.01573 (19)
C00J	0.50888 (10)	0.15747 (7)	0.31658 (6)	0.01644 (19)
C00K	0.24873 (10)	0.60626 (7)	0.42212 (6)	0.0175 (2)
C00L	0.11442 (10)	0.13650 (7)	0.50502 (6)	0.01637 (19)
C00M	0.05154 (10)	0.18665 (7)	0.30319 (7)	0.0174 (2)
H00M	−0.0068	0.1435	0.2875	0.021*
C00N	0.07366 (10)	0.31672 (8)	0.13093 (7)	0.0195 (2)
C00O	0.49685 (10)	0.47089 (7)	0.40126 (7)	0.0180 (2)
H00O	0.5603	0.5111	0.4133	0.022*
C00P	0.64633 (9)	0.27356 (7)	0.35952 (6)	0.01693 (19)
C00Q	0.31478 (10)	0.33239 (7)	0.56302 (7)	0.0189 (2)
H00A	0.3835	0.3234	0.5306	0.028*
H00B	0.3418	0.3500	0.6174	0.028*
H00C	0.2643	0.3795	0.5390	0.028*
C00R	0.06758 (10)	0.52331 (8)	0.39428 (7)	0.0187 (2)
C00S	0.74561 (10)	0.22163 (8)	0.35228 (7)	0.0215 (2)
H00S	0.8234	0.2434	0.3645	0.026*
C00T	0.24327 (10)	0.41464 (7)	0.14515 (6)	0.0175 (2)
C00U	0.38538 (10)	0.12438 (8)	0.29754 (7)	0.0212 (2)
H00D	0.3478	0.1609	0.2547	0.032*
H00E	0.3394	0.1287	0.3454	0.032*
H00F	0.3882	0.0619	0.2801	0.032*
C00V	0.10166 (11)	0.08936 (8)	0.57452 (7)	0.0222 (2)
H00V	0.0542	0.0371	0.5765	0.027*
C00W	0.21199 (11)	0.44284 (8)	0.06727 (7)	0.0232 (2)
H00W	0.2599	0.4864	0.0432	0.028*
C00X	0.19251 (11)	0.68604 (8)	0.43533 (7)	0.0220 (2)
H00X	0.2345	0.7391	0.4500	0.026*
C00Y	0.23248 (11)	0.20082 (8)	0.63779 (7)	0.0206 (2)
H00Y	0.2721	0.2226	0.6854	0.025*
C00Z	0.72351 (11)	0.13471 (8)	0.32568 (8)	0.0231 (2)
H00Z	0.7883	0.0953	0.3194	0.028*
C010	0.60862 (10)	0.10410 (8)	0.30797 (7)	0.0207 (2)
H010	0.5978	0.0445	0.2893	0.025*
C011	0.06969 (12)	0.68337 (8)	0.42565 (8)	0.0256 (2)
H011	0.0256	0.7366	0.4325	0.031*
C012	0.00064 (10)	0.43935 (8)	0.37273 (8)	0.0242 (2)
H01A	0.0149	0.4227	0.3174	0.036*
H01B	−0.0842	0.4495	0.3779	0.036*
H01C	0.0275	0.3910	0.4089	0.036*
C013	0.34921 (11)	0.45009 (8)	0.19236 (7)	0.0222 (2)
H01D	0.3933	0.4905	0.1587	0.033*
H01E	0.4004	0.4002	0.2101	0.033*
H01F	0.3233	0.4827	0.2391	0.033*
C014	0.00987 (11)	0.60432 (8)	0.40609 (8)	0.0242 (2)
H014	−0.0742	0.6056	0.4005	0.029*
C015	0.04086 (12)	0.34453 (9)	0.05432 (7)	0.0260 (2)
H015	−0.0262	0.3209	0.0249	0.031*
C016	0.16354 (12)	0.12381 (8)	0.64201 (7)	0.0237 (2)
H016	0.1586	0.0942	0.6920	0.028*
C017	0.11313 (12)	0.40953 (9)	0.02346 (7)	0.0273 (3)
H017	0.0948	0.4320	−0.0289	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mg01	0.01087 (16)	0.01179 (16)	0.01580 (16)	−0.00154 (12)	0.00073 (12)	0.00024 (12)
O002	0.0203 (4)	0.0144 (3)	0.0184 (4)	−0.0059 (3)	0.0055 (3)	−0.0005 (3)
O003	0.0182 (4)	0.0118 (3)	0.0251 (4)	−0.0003 (3)	0.0005 (3)	−0.0023 (3)
O004	0.0106 (3)	0.0180 (4)	0.0270 (4)	−0.0003 (3)	0.0003 (3)	−0.0034 (3)
O005	0.0176 (4)	0.0245 (4)	0.0178 (4)	−0.0050 (3)	−0.0028 (3)	0.0009 (3)
N006	0.0129 (4)	0.0127 (4)	0.0164 (4)	−0.0009 (3)	0.0022 (3)	0.0000 (3)
N007	0.0127 (4)	0.0127 (4)	0.0169 (4)	−0.0002 (3)	0.0005 (3)	−0.0006 (3)
N008	0.0129 (4)	0.0145 (4)	0.0159 (4)	−0.0015 (3)	0.0015 (3)	0.0005 (3)
N009	0.0136 (4)	0.0127 (4)	0.0170 (4)	0.0010 (3)	0.0018 (3)	0.0005 (3)
C00A	0.0132 (4)	0.0126 (4)	0.0198 (5)	−0.0020 (3)	0.0050 (4)	−0.0002 (3)
C00B	0.0142 (4)	0.0118 (4)	0.0169 (4)	0.0009 (3)	0.0047 (3)	0.0003 (3)
C00C	0.0146 (4)	0.0145 (4)	0.0187 (5)	0.0005 (3)	0.0019 (4)	0.0006 (4)
C00D	0.0128 (4)	0.0159 (4)	0.0146 (4)	0.0014 (3)	0.0018 (3)	0.0010 (3)
C00E	0.0158 (5)	0.0168 (4)	0.0145 (4)	0.0008 (4)	0.0011 (3)	0.0000 (3)
C00F	0.0177 (5)	0.0132 (4)	0.0154 (4)	0.0024 (4)	0.0032 (4)	0.0014 (3)
C00G	0.0181 (5)	0.0113 (4)	0.0172 (4)	−0.0007 (3)	0.0009 (4)	−0.0004 (3)
C00H	0.0109 (4)	0.0171 (5)	0.0186 (5)	−0.0006 (3)	0.0001 (3)	0.0003 (4)
C00I	0.0127 (4)	0.0172 (5)	0.0172 (4)	−0.0006 (4)	0.0001 (3)	−0.0025 (4)
C00J	0.0167 (5)	0.0161 (4)	0.0167 (4)	0.0003 (4)	0.0029 (4)	−0.0007 (4)
C00K	0.0191 (5)	0.0152 (5)	0.0184 (5)	0.0012 (4)	0.0027 (4)	0.0008 (4)
C00L	0.0181 (5)	0.0132 (4)	0.0183 (5)	−0.0010 (4)	0.0052 (4)	−0.0024 (3)
C00M	0.0146 (5)	0.0171 (5)	0.0205 (5)	−0.0051 (4)	0.0007 (4)	−0.0014 (4)
C00N	0.0174 (5)	0.0224 (5)	0.0186 (5)	−0.0021 (4)	0.0002 (4)	0.0005 (4)
C00O	0.0146 (5)	0.0146 (5)	0.0247 (5)	−0.0027 (4)	−0.0001 (4)	−0.0024 (4)
C00P	0.0147 (5)	0.0170 (5)	0.0192 (5)	0.0003 (4)	0.0013 (4)	−0.0006 (4)
C00Q	0.0190 (5)	0.0171 (5)	0.0203 (5)	−0.0035 (4)	−0.0016 (4)	0.0012 (4)
C00R	0.0172 (5)	0.0179 (5)	0.0214 (5)	0.0022 (4)	0.0049 (4)	0.0018 (4)
C00S	0.0132 (5)	0.0248 (5)	0.0267 (5)	0.0026 (4)	0.0014 (4)	−0.0011 (4)
C00T	0.0179 (5)	0.0176 (5)	0.0172 (5)	−0.0007 (4)	0.0029 (4)	0.0004 (4)
C00U	0.0175 (5)	0.0173 (5)	0.0290 (6)	−0.0018 (4)	0.0029 (4)	−0.0058 (4)
C00V	0.0290 (6)	0.0159 (5)	0.0225 (5)	−0.0049 (4)	0.0093 (4)	0.0003 (4)
C00W	0.0275 (6)	0.0242 (5)	0.0180 (5)	−0.0027 (4)	0.0030 (4)	0.0036 (4)
C00X	0.0272 (6)	0.0144 (5)	0.0249 (5)	0.0025 (4)	0.0060 (4)	−0.0003 (4)
C00Y	0.0236 (5)	0.0202 (5)	0.0182 (5)	−0.0015 (4)	0.0020 (4)	0.0006 (4)
C00Z	0.0185 (5)	0.0231 (5)	0.0280 (6)	0.0061 (4)	0.0051 (4)	−0.0017 (4)
C010	0.0216 (5)	0.0170 (5)	0.0236 (5)	0.0031 (4)	0.0035 (4)	−0.0023 (4)
C011	0.0264 (6)	0.0182 (5)	0.0331 (6)	0.0072 (4)	0.0102 (5)	0.0004 (4)
C012	0.0155 (5)	0.0214 (5)	0.0357 (6)	0.0005 (4)	0.0034 (4)	−0.0013 (5)
C013	0.0214 (5)	0.0249 (5)	0.0205 (5)	−0.0073 (4)	0.0020 (4)	0.0033 (4)
C014	0.0189 (5)	0.0221 (5)	0.0323 (6)	0.0060 (4)	0.0077 (4)	0.0018 (4)
C015	0.0248 (6)	0.0336 (6)	0.0191 (5)	−0.0035 (5)	−0.0045 (4)	0.0024 (5)
C016	0.0322 (6)	0.0201 (5)	0.0193 (5)	−0.0032 (4)	0.0067 (4)	0.0035 (4)
C017	0.0303 (6)	0.0330 (6)	0.0182 (5)	−0.0019 (5)	−0.0014 (4)	0.0055 (5)

Geometric parameters (Å, º)

Mg01—N008	2.0484 (9)	C00N—C015	1.3791 (16)
Mg01—N009	2.0490 (10)	C00O—H00O	0.9500
Mg01—N007	2.0521 (10)	C00P—C00S	1.3757 (15)
Mg01—N006	2.0536 (9)	C00Q—H00A	0.9800
O002—C00A	1.3761 (12)	C00Q—H00B	0.9800
O002—C00L	1.3825 (13)	C00Q—H00C	0.9800
O003—C00G	1.3689 (12)	C00R—C014	1.3955 (16)
O003—C00K	1.3811 (14)	C00R—C012	1.5005 (16)
O004—C00H	1.3743 (13)	C00S—C00Z	1.3926 (17)
O004—C00P	1.3801 (13)	C00S—H00S	0.9500
O005—C00I	1.3685 (13)	C00T—C00W	1.3967 (15)
O005—C00N	1.3795 (14)	C00T—C013	1.4963 (16)
N006—C00A	1.3421 (13)	C00U—H00D	0.9800
N006—C00B	1.4023 (13)	C00U—H00E	0.9800
N007—C00H	1.3411 (13)	C00U—H00F	0.9800
N007—C00D	1.4067 (13)	C00V—C016	1.3946 (17)
N008—C00I	1.3324 (13)	C00V—H00V	0.9500
N008—C00E	1.4061 (13)	C00W—C017	1.3954 (18)
N009—C00G	1.3386 (14)	C00W—H00W	0.9500
N009—C00F	1.4074 (13)	C00X—C011	1.3902 (18)
C00A—C00M	1.3847 (15)	C00X—H00X	0.9500
C00B—C00L	1.3870 (14)	C00Y—C016	1.3948 (16)
C00B—C00C	1.3929 (15)	C00Y—H00Y	0.9500
C00C—C00Y	1.3975 (15)	C00Z—C010	1.3942 (17)
C00C—C00Q	1.4994 (15)	C00Z—H00Z	0.9500
C00D—C00P	1.3861 (14)	C010—H010	0.9500
C00D—C00J	1.3941 (15)	C011—C014	1.3926 (18)
C00E—C00N	1.3851 (15)	C011—H011	0.9500
C00E—C00T	1.3875 (15)	C012—H01A	0.9800
C00F—C00K	1.3893 (15)	C012—H01B	0.9800
C00F—C00R	1.3961 (15)	C012—H01C	0.9800
C00G—C00O	1.3907 (15)	C013—H01D	0.9800
C00H—C00O	1.3860 (15)	C013—H01E	0.9800
C00I—C00M	1.3950 (15)	C013—H01F	0.9800
C00J—C010	1.3954 (15)	C014—H014	0.9500
C00J—C00U	1.4997 (15)	C015—C017	1.3874 (18)
C00K—C00X	1.3756 (15)	C015—H015	0.9500
C00L—C00V	1.3737 (15)	C016—H016	0.9500
C00M—H00M	0.9500	C017—H017	0.9500
N008—Mg01—N009	114.59 (4)	C00S—C00P—C00D	124.58 (10)
N008—Mg01—N007	119.83 (4)	O004—C00P—C00D	108.27 (9)
N009—Mg01—N007	94.85 (4)	C00C—C00Q—H00A	109.5
N008—Mg01—N006	93.29 (4)	C00C—C00Q—H00B	109.5
N009—Mg01—N006	118.64 (4)	H00A—C00Q—H00B	109.5
N007—Mg01—N006	117.63 (4)	C00C—C00Q—H00C	109.5
C00A—O002—C00L	105.35 (8)	H00A—C00Q—H00C	109.5
C00G—O003—C00K	105.42 (8)	H00B—C00Q—H00C	109.5
C00H—O004—C00P	105.45 (8)	C014—C00R—C00F	115.33 (11)
C00I—O005—C00N	105.38 (8)	C014—C00R—C012	121.82 (10)
C00A—N006—C00B	105.29 (9)	C00F—C00R—C012	122.83 (10)
C00A—N006—Mg01	120.78 (7)	C00P—C00S—C00Z	114.96 (11)
C00B—N006—Mg01	133.18 (7)	C00P—C00S—H00S	122.5
C00H—N007—C00D	105.02 (9)	C00Z—C00S—H00S	122.5
C00H—N007—Mg01	120.12 (7)	C00E—C00T—C00W	115.44 (10)
C00D—N007—Mg01	134.85 (7)	C00E—C00T—C013	121.81 (10)
C00I—N008—C00E	105.07 (9)	C00W—C00T—C013	122.75 (10)
C00I—N008—Mg01	121.68 (7)	C00J—C00U—H00D	109.5
C00E—N008—Mg01	132.58 (7)	C00J—C00U—H00E	109.5
C00G—N009—C00F	105.30 (9)	H00D—C00U—H00E	109.5
C00G—N009—Mg01	120.36 (7)	C00J—C00U—H00F	109.5
C00F—N009—Mg01	134.22 (7)	H00D—C00U—H00F	109.5
N006—C00A—O002	112.67 (9)	H00E—C00U—H00F	109.5
N006—C00A—C00M	130.29 (10)	C00L—C00V—C016	115.11 (10)
O002—C00A—C00M	117.03 (9)	C00L—C00V—H00V	122.4
C00L—C00B—C00C	120.43 (10)	C016—C00V—H00V	122.4
C00L—C00B—N006	108.34 (9)	C017—C00W—C00T	122.54 (11)
C00C—C00B—N006	131.12 (10)	C017—C00W—H00W	118.7
C00B—C00C—C00Y	115.85 (10)	C00T—C00W—H00W	118.7
C00B—C00C—C00Q	122.00 (10)	C00K—C00X—C011	115.06 (11)
C00Y—C00C—C00Q	122.09 (10)	C00K—C00X—H00X	122.5
C00P—C00D—C00J	120.53 (10)	C011—C00X—H00X	122.5
C00P—C00D—N007	108.38 (9)	C016—C00Y—C00C	122.49 (11)
C00J—C00D—N007	131.08 (10)	C016—C00Y—H00Y	118.8
C00N—C00E—C00T	121.14 (10)	C00C—C00Y—H00Y	118.8
C00N—C00E—N008	108.21 (9)	C00S—C00Z—C010	121.59 (11)
C00T—C00E—N008	130.61 (10)	C00S—C00Z—H00Z	119.2
C00K—C00F—C00R	120.53 (10)	C010—C00Z—H00Z	119.2
C00K—C00F—N009	107.90 (9)	C00Z—C010—C00J	122.62 (11)
C00R—C00F—N009	131.56 (10)	C00Z—C010—H010	118.7
N009—C00G—O003	112.99 (9)	C00J—C010—H010	118.7
N009—C00G—C00O	130.33 (10)	C00X—C011—C014	121.43 (11)
O003—C00G—C00O	116.68 (9)	C00X—C011—H011	119.3
N007—C00H—O004	112.86 (9)	C014—C011—H011	119.3
N007—C00H—C00O	130.52 (10)	C00R—C012—H01A	109.5
O004—C00H—C00O	116.62 (9)	C00R—C012—H01B	109.5
N008—C00I—O005	113.17 (9)	H01A—C012—H01B	109.5
N008—C00I—C00M	129.86 (10)	C00R—C012—H01C	109.5
O005—C00I—C00M	116.96 (9)	H01A—C012—H01C	109.5
C00D—C00J—C010	115.70 (10)	H01B—C012—H01C	109.5
C00D—C00J—C00U	121.77 (10)	C00T—C013—H01D	109.5
C010—C00J—C00U	122.52 (10)	C00T—C013—H01E	109.5
C00X—C00K—O003	127.07 (10)	H01D—C013—H01E	109.5
C00X—C00K—C00F	124.53 (11)	C00T—C013—H01F	109.5
O003—C00K—C00F	108.39 (9)	H01D—C013—H01F	109.5
C00V—C00L—O002	127.15 (10)	H01E—C013—H01F	109.5
C00V—C00L—C00B	124.55 (10)	C011—C014—C00R	123.08 (11)
O002—C00L—C00B	108.28 (9)	C011—C014—H014	118.5
C00A—C00M—C00I	122.63 (10)	C00R—C014—H014	118.5
C00A—C00M—H00M	118.7	C00N—C015—C017	115.00 (11)
C00I—C00M—H00M	118.7	C00N—C015—H015	122.5
C015—C00N—O005	127.73 (11)	C017—C015—H015	122.5
C015—C00N—C00E	124.11 (11)	C00V—C016—C00Y	121.46 (11)
O005—C00N—C00E	108.16 (9)	C00V—C016—H016	119.3
C00H—C00O—C00G	123.73 (10)	C00Y—C016—H016	119.3
C00H—C00O—H00O	118.1	C015—C017—C00W	121.74 (11)
C00G—C00O—H00O	118.1	C015—C017—H017	119.1
C00S—C00P—O004	127.16 (10)	C00W—C017—H017	119.1

(5_corr)

Crystal data

C11H10O2S	Dx = 1.381 Mg m^−3
Mr = 206.25	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9037 reflections
a = 5.9633 (1) Å	θ = 2.5–28.3°
b = 9.0417 (2) Å	µ = 0.29 mm^−1
c = 18.4007 (4) Å	T = 293 K
V = 992.14 (3) Å^3	Sphere
Z = 4	0.25 mm (radius)
F(000) = 432

Data collection

Bruker Smart APEX II Quazar diffractometer	2456 independent reflections
Radiation source: INCOATEC Microsource	2398 reflections with I > 2σ(I)
ω scans	θmax = 28.3°, θmin = 2.2°
Absorption correction: multi-scan SADABS2015/1	h = −7→7
Tmin = 0.710, Tmax = 0.746	k = 0→12
2456 measured reflections	l = 0→24

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)] = 0.025	w = 1/[σ^2(Fo^2) + (0.0398P)^2 + 0.0978P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.067	(Δ/σ)max = 0.001
S = 1.08	Δρmax = 0.22 e Å^−3
2456 reflections	Δρmin = −0.18 e Å^−3
130 parameters	Absolute structure: Flack x determined using 978 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
0 restraints	Absolute structure parameter: 0.035 (15)

Special details

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

Refinement. Refined as a 2-component twin.

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

	x	y	z	Uiso*/Ueq
S1	0.80979 (7)	0.31840 (4)	0.25958 (2)	0.03544 (12)
O1	0.3354 (2)	0.19756 (15)	0.32298 (7)	0.0471 (3)
O2	0.8421 (3)	0.58922 (14)	0.37066 (7)	0.0492 (3)
C004	0.6893 (3)	0.49876 (17)	0.37460 (8)	0.0345 (3)
C005	0.3581 (3)	0.38583 (18)	0.41745 (9)	0.0347 (3)
C006	0.4328 (3)	0.30465 (18)	0.35007 (9)	0.0336 (3)
C007	0.5099 (3)	0.49840 (18)	0.43199 (9)	0.0360 (4)
C008	0.6356 (3)	0.37592 (18)	0.32789 (8)	0.0336 (3)
C009	0.1764 (4)	0.3594 (2)	0.46185 (10)	0.0457 (4)
H009	0.0754	0.2837	0.4518	0.055*
C00A	0.4860 (4)	0.5876 (2)	0.49258 (10)	0.0477 (5)
H00A	0.5890	0.6617	0.5031	0.057*
C00B	0.1497 (4)	0.4507 (2)	0.52253 (11)	0.0543 (5)
H00B	0.0280	0.4360	0.5533	0.065*
C00C	0.8351 (4)	0.12269 (19)	0.27103 (11)	0.0455 (4)
H00C	0.6885	0.0791	0.2729	0.068*
H00D	0.9136	0.1021	0.3155	0.068*
H00E	0.9170	0.0818	0.2308	0.068*
C00D	0.2993 (5)	0.5614 (2)	0.53755 (10)	0.0568 (6)
H00F	0.2771	0.6205	0.5783	0.068*
C00E	0.6496 (5)	0.3242 (3)	0.17717 (10)	0.0576 (5)
H00G	0.6276	0.4252	0.1628	0.086*
H00H	0.5066	0.2781	0.1850	0.086*
H00I	0.7287	0.2723	0.1396	0.086*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0377 (2)	0.03170 (19)	0.03691 (19)	−0.00493 (16)	0.00840 (15)	−0.00391 (15)
O1	0.0407 (6)	0.0466 (7)	0.0541 (7)	−0.0099 (6)	0.0018 (6)	−0.0120 (6)
O2	0.0569 (8)	0.0418 (7)	0.0490 (7)	−0.0160 (6)	0.0079 (7)	−0.0088 (5)
C004	0.0423 (8)	0.0288 (7)	0.0324 (7)	0.0006 (8)	0.0017 (7)	−0.0002 (5)
C005	0.0371 (8)	0.0340 (8)	0.0330 (7)	0.0072 (6)	0.0027 (6)	0.0026 (6)
C006	0.0331 (7)	0.0331 (8)	0.0348 (7)	0.0023 (7)	−0.0007 (6)	0.0001 (6)
C007	0.0472 (10)	0.0300 (7)	0.0308 (7)	0.0047 (7)	0.0036 (7)	0.0029 (6)
C008	0.0368 (8)	0.0322 (7)	0.0317 (7)	−0.0004 (6)	0.0036 (6)	−0.0038 (6)
C009	0.0433 (9)	0.0485 (10)	0.0452 (9)	0.0046 (9)	0.0086 (8)	0.0037 (7)
C00A	0.0705 (13)	0.0367 (9)	0.0358 (8)	0.0015 (9)	0.0063 (9)	−0.0029 (7)
C00B	0.0620 (13)	0.0550 (11)	0.0457 (10)	0.0124 (10)	0.0235 (10)	0.0068 (9)
C00C	0.0459 (9)	0.0327 (8)	0.0580 (10)	0.0082 (8)	0.0119 (9)	−0.0010 (7)
C00D	0.0879 (16)	0.0459 (10)	0.0365 (9)	0.0136 (12)	0.0180 (11)	−0.0007 (7)
C00E	0.0850 (16)	0.0534 (11)	0.0345 (8)	0.0048 (12)	−0.0058 (9)	−0.0027 (8)

Geometric parameters (Å, º)

S1—C008	1.7114 (16)	C009—H009	0.9300
S1—C00C	1.7885 (17)	C00A—C00D	1.407 (3)
S1—C00E	1.793 (2)	C00A—H00A	0.9300
O1—C006	1.234 (2)	C00B—C00D	1.369 (3)
O2—C004	1.226 (2)	C00B—H00B	0.9300
C004—C008	1.440 (2)	C00C—H00C	0.9600
C004—C007	1.503 (2)	C00C—H00D	0.9600
C005—C009	1.378 (3)	C00C—H00E	0.9600
C005—C007	1.388 (2)	C00D—H00F	0.9300
C005—C006	1.508 (2)	C00E—H00G	0.9600
C006—C008	1.430 (2)	C00E—H00H	0.9600
C007—C00A	1.383 (2)	C00E—H00I	0.9600
C009—C00B	1.398 (3)
C008—S1—C00C	105.40 (9)	C007—C00A—C00D	117.25 (19)
C008—S1—C00E	106.79 (10)	C007—C00A—H00A	121.4
C00C—S1—C00E	99.98 (10)	C00D—C00A—H00A	121.4
O2—C004—C008	130.08 (15)	C00D—C00B—C009	121.27 (19)
O2—C004—C007	124.86 (15)	C00D—C00B—H00B	119.4
C008—C004—C007	105.04 (14)	C009—C00B—H00B	119.4
C009—C005—C007	121.73 (16)	S1—C00C—H00C	109.5
C009—C005—C006	129.43 (17)	S1—C00C—H00D	109.5
C007—C005—C006	108.82 (14)	H00C—C00C—H00D	109.5
O1—C006—C008	129.52 (16)	S1—C00C—H00E	109.5
O1—C006—C005	125.09 (16)	H00C—C00C—H00E	109.5
C008—C006—C005	105.37 (14)	H00D—C00C—H00E	109.5
C00A—C007—C005	121.02 (16)	C00B—C00D—C00A	121.30 (18)
C00A—C007—C004	129.68 (17)	C00B—C00D—H00F	119.3
C005—C007—C004	109.29 (14)	C00A—C00D—H00F	119.3
C006—C008—C004	111.41 (14)	S1—C00E—H00G	109.5
C006—C008—S1	125.87 (13)	S1—C00E—H00H	109.5
C004—C008—S1	122.53 (12)	H00G—C00E—H00H	109.5
C005—C009—C00B	117.4 (2)	S1—C00E—H00I	109.5
C005—C009—H009	121.3	H00G—C00E—H00I	109.5
C00B—C009—H009	121.3	H00H—C00E—H00I	109.5
C009—C005—C006—O1	0.8 (3)	O2—C004—C008—C006	−176.12 (17)
C007—C005—C006—O1	179.25 (17)	C007—C004—C008—C006	2.63 (19)
C009—C005—C006—C008	−177.80 (18)	O2—C004—C008—S1	8.6 (3)
C007—C005—C006—C008	0.68 (17)	C007—C004—C008—S1	−172.70 (12)
C009—C005—C007—C00A	0.9 (3)	C00C—S1—C008—C006	−43.83 (18)
C006—C005—C007—C00A	−177.73 (16)	C00E—S1—C008—C006	61.89 (17)
C009—C005—C007—C004	179.54 (16)	C00C—S1—C008—C004	130.80 (15)
C006—C005—C007—C004	0.92 (18)	C00E—S1—C008—C004	−123.48 (15)
O2—C004—C007—C00A	−4.8 (3)	C007—C005—C009—C00B	0.1 (3)
C008—C004—C007—C00A	176.34 (18)	C006—C005—C009—C00B	178.41 (17)
O2—C004—C007—C005	176.68 (17)	C005—C007—C00A—C00D	−1.4 (3)
C008—C004—C007—C005	−2.15 (18)	C004—C007—C00A—C00D	−179.77 (18)
O1—C006—C008—C004	179.40 (18)	C005—C009—C00B—C00D	−0.5 (3)
C005—C006—C008—C004	−2.10 (18)	C009—C00B—C00D—C00A	−0.1 (3)
O1—C006—C008—S1	−5.5 (3)	C007—C00A—C00D—C00B	1.0 (3)
C005—C006—C008—S1	173.04 (12)

(5_filter)

Crystal data

C11H10O2S	Dx = 1.380 Mg m^−3
Mr = 206.25	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 8709 reflections
a = 5.9641 (2) Å	θ = 2.5–28.3°
b = 9.0419 (2) Å	µ = 0.29 mm^−1
c = 18.4027 (5) Å	T = 293 K
V = 992.40 (5) Å^3	Sphere
Z = 4	0.25 mm (radius)
F(000) = 432

Data collection

Bruker Smart APEX II Quazar diffractometer	2383 reflections with I > 2σ(I)
Radiation source: INCOATEC Microsource	Rint = 0.020
ω scans	θmax = 28.3°, θmin = 2.2°
Absorption correction: multi-scan SADABS2015/1	h = −7→7
Tmin = 0.712, Tmax = 0.746	k = −12→12
15101 measured reflections	l = −24→24
2453 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)] = 0.025	w = 1/[σ^2(Fo^2) + (0.0389P)^2 + 0.0898P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.067	(Δ/σ)max < 0.001
S = 1.11	Δρmax = 0.21 e Å^−3
2453 reflections	Δρmin = −0.19 e Å^−3
129 parameters	Absolute structure: Flack x determined using 969 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
0 restraints	Absolute structure parameter: 0.049 (16)

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
S1	0.80982 (7)	0.31844 (4)	0.25959 (2)	0.03555 (12)
O1	0.3355 (2)	0.19755 (15)	0.32294 (7)	0.0474 (3)
O2	0.8421 (3)	0.58923 (15)	0.37071 (7)	0.0493 (3)
C004	0.6894 (3)	0.49883 (17)	0.37462 (8)	0.0344 (3)
C005	0.3579 (3)	0.38572 (18)	0.41750 (9)	0.0349 (3)
C006	0.4329 (3)	0.30487 (19)	0.35004 (9)	0.0338 (3)
C007	0.5099 (3)	0.49824 (19)	0.43200 (9)	0.0360 (4)
C008	0.6358 (3)	0.37592 (18)	0.32793 (8)	0.0338 (3)
C009	0.1766 (4)	0.3593 (2)	0.46190 (10)	0.0457 (4)
H009	0.0758	0.2835	0.4519	0.055*
C00A	0.4861 (4)	0.5876 (2)	0.49256 (10)	0.0479 (5)
H00A	0.5890	0.6618	0.5031	0.057*
C00B	0.1498 (4)	0.4507 (2)	0.52251 (11)	0.0544 (6)
H00B	0.0279	0.4362	0.5532	0.065*
C00C	0.8352 (4)	0.12279 (19)	0.27102 (11)	0.0460 (4)
H00C	0.6886	0.0792	0.2727	0.069*
H00D	0.9132	0.1022	0.3155	0.069*
H00E	0.9175	0.0820	0.2309	0.069*
C00D	0.2996 (5)	0.5613 (2)	0.53753 (10)	0.0566 (6)
H00F	0.2776	0.6203	0.5783	0.068*
C00E	0.6498 (5)	0.3242 (3)	0.17716 (10)	0.0577 (5)
H00G	0.6290	0.4252	0.1626	0.086*
H00H	0.5063	0.2788	0.1851	0.086*
H00I	0.7285	0.2716	0.1397	0.086*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0378 (2)	0.03167 (19)	0.03714 (19)	−0.00497 (17)	0.00837 (16)	−0.00396 (15)
O1	0.0412 (7)	0.0467 (7)	0.0543 (7)	−0.0101 (7)	0.0019 (6)	−0.0118 (6)
O2	0.0569 (8)	0.0414 (7)	0.0495 (7)	−0.0159 (7)	0.0084 (7)	−0.0082 (5)
C004	0.0425 (8)	0.0289 (7)	0.0318 (7)	0.0007 (8)	0.0010 (7)	−0.0002 (5)
C005	0.0371 (8)	0.0343 (8)	0.0332 (7)	0.0071 (7)	0.0027 (6)	0.0030 (6)
C006	0.0327 (8)	0.0336 (8)	0.0350 (7)	0.0026 (7)	−0.0010 (6)	0.0001 (7)
C007	0.0479 (10)	0.0298 (8)	0.0304 (7)	0.0048 (7)	0.0035 (7)	0.0027 (6)
C008	0.0373 (8)	0.0328 (7)	0.0314 (7)	−0.0002 (6)	0.0033 (6)	−0.0040 (6)
C009	0.0426 (9)	0.0487 (10)	0.0457 (9)	0.0045 (9)	0.0083 (8)	0.0040 (7)
C00A	0.0715 (13)	0.0361 (9)	0.0360 (9)	0.0012 (9)	0.0063 (9)	−0.0037 (7)
C00B	0.0625 (13)	0.0549 (12)	0.0458 (10)	0.0120 (11)	0.0236 (10)	0.0068 (9)
C00C	0.0457 (10)	0.0331 (8)	0.0591 (11)	0.0081 (8)	0.0122 (9)	−0.0005 (8)
C00D	0.0879 (16)	0.0456 (10)	0.0365 (9)	0.0139 (12)	0.0187 (11)	−0.0005 (8)
C00E	0.0863 (16)	0.0522 (11)	0.0345 (8)	0.0045 (13)	−0.0053 (9)	−0.0024 (8)

Geometric parameters (Å, º)

S1—C008	1.7116 (16)	C009—H009	0.9300
S1—C00C	1.7879 (18)	C00A—C00D	1.406 (3)
S1—C00E	1.793 (2)	C00A—H00A	0.9300
O1—C006	1.236 (2)	C00B—C00D	1.369 (3)
O2—C004	1.226 (2)	C00B—H00B	0.9300
C004—C008	1.441 (2)	C00C—H00C	0.9600
C004—C007	1.503 (2)	C00C—H00D	0.9600
C005—C009	1.376 (3)	C00C—H00E	0.9600
C005—C007	1.389 (2)	C00D—H00F	0.9300
C005—C006	1.509 (2)	C00E—H00G	0.9600
C006—C008	1.429 (2)	C00E—H00H	0.9600
C007—C00A	1.384 (2)	C00E—H00I	0.9600
C009—C00B	1.397 (3)
C008—S1—C00C	105.39 (9)	C007—C00A—C00D	117.2 (2)
C008—S1—C00E	106.86 (10)	C007—C00A—H00A	121.4
C00C—S1—C00E	99.97 (11)	C00D—C00A—H00A	121.4
O2—C004—C008	130.10 (15)	C00D—C00B—C009	121.21 (19)
O2—C004—C007	124.93 (15)	C00D—C00B—H00B	119.4
C008—C004—C007	104.96 (14)	C009—C00B—H00B	119.4
C009—C005—C007	121.73 (16)	S1—C00C—H00C	109.5
C009—C005—C006	129.62 (17)	S1—C00C—H00D	109.5
C007—C005—C006	108.64 (14)	H00C—C00C—H00D	109.5
O1—C006—C008	129.51 (16)	S1—C00C—H00E	109.5
O1—C006—C005	124.95 (16)	H00C—C00C—H00E	109.5
C008—C006—C005	105.51 (14)	H00D—C00C—H00E	109.5
C00A—C007—C005	121.02 (17)	C00B—C00D—C00A	121.36 (18)
C00A—C007—C004	129.55 (17)	C00B—C00D—H00F	119.3
C005—C007—C004	109.41 (14)	C00A—C00D—H00F	119.3
C006—C008—C004	111.40 (14)	S1—C00E—H00G	109.5
C006—C008—S1	125.89 (13)	S1—C00E—H00H	109.5
C004—C008—S1	122.54 (13)	H00G—C00E—H00H	109.5
C005—C009—C00B	117.5 (2)	S1—C00E—H00I	109.5
C005—C009—H009	121.3	H00G—C00E—H00I	109.5
C00B—C009—H009	121.3	H00H—C00E—H00I	109.5
C009—C005—C006—O1	0.7 (3)	O2—C004—C008—C006	−176.07 (18)
C007—C005—C006—O1	179.15 (17)	C007—C004—C008—C006	2.77 (19)
C009—C005—C006—C008	−177.70 (18)	O2—C004—C008—S1	8.4 (3)
C007—C005—C006—C008	0.79 (18)	C007—C004—C008—S1	−172.72 (12)
C009—C005—C007—C00A	0.8 (3)	C00C—S1—C008—C006	−43.97 (18)
C006—C005—C007—C00A	−177.84 (16)	C00E—S1—C008—C006	61.77 (18)
C009—C005—C007—C004	179.53 (16)	C00C—S1—C008—C004	130.85 (15)
C006—C005—C007—C004	0.90 (18)	C00E—S1—C008—C004	−123.42 (16)
O2—C004—C007—C00A	−4.7 (3)	C007—C005—C009—C00B	0.2 (3)
C008—C004—C007—C00A	176.38 (19)	C006—C005—C009—C00B	178.54 (17)
O2—C004—C007—C005	176.70 (17)	C005—C007—C00A—C00D	−1.3 (3)
C008—C004—C007—C005	−2.22 (18)	C004—C007—C00A—C00D	−179.77 (18)
O1—C006—C008—C004	179.47 (18)	C005—C009—C00B—C00D	−0.7 (3)
C005—C006—C008—C004	−2.26 (18)	C009—C00B—C00D—C00A	0.1 (3)
O1—C006—C008—S1	−5.2 (3)	C007—C00A—C00D—C00B	0.9 (3)
C005—C006—C008—S1	173.04 (13)

(5_uncorr)

Crystal data

C11H10O2S	Dx = 1.381 Mg m^−3
Mr = 206.25	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9037 reflections
a = 5.9633 (1) Å	θ = 2.5–28.3°
b = 9.0417 (2) Å	µ = 0.29 mm^−1
c = 18.4007 (4) Å	T = 293 K
V = 992.14 (3) Å^3	Sphere
Z = 4	0.25 mm (radius)
F(000) = 432

Data collection

Bruker Smart APEX II Quazar diffractometer	2397 reflections with I > 2σ(I)
Radiation source: INCOATEC Microsource	Rint = 0.020
ω scans	θmax = 28.3°, θmin = 2.2°
Absorption correction: multi-scan SADABS2015/1	h = −7→7
Tmin = 0.710, Tmax = 0.746	k = −12→12
15091 measured reflections	l = −24→24
2456 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)] = 0.025	w = 1/[σ^2(Fo^2) + (0.0392P)^2 + 0.1061P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.068	(Δ/σ)max < 0.001
S = 1.09	Δρmax = 0.22 e Å^−3
2456 reflections	Δρmin = −0.20 e Å^−3
129 parameters	Absolute structure: Flack x determined using 976 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
0 restraints	Absolute structure parameter: 0.034 (14)

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
S1	0.80978 (7)	0.31840 (4)	0.25958 (2)	0.03544 (12)
O1	0.3354 (2)	0.19755 (15)	0.32298 (8)	0.0473 (3)
O2	0.8420 (3)	0.58921 (15)	0.37067 (7)	0.0492 (3)
C004	0.6893 (3)	0.49880 (18)	0.37460 (9)	0.0345 (3)
C005	0.3580 (3)	0.38579 (19)	0.41747 (9)	0.0346 (3)
C006	0.4327 (3)	0.30467 (19)	0.35007 (9)	0.0337 (3)
C007	0.5102 (3)	0.49836 (19)	0.43199 (9)	0.0359 (4)
C008	0.6356 (3)	0.37590 (18)	0.32792 (9)	0.0337 (3)
C009	0.1767 (4)	0.3594 (2)	0.46188 (10)	0.0457 (4)
H009	0.0759	0.2836	0.4519	0.055*
C00A	0.4859 (4)	0.5875 (2)	0.49258 (10)	0.0478 (5)
H00A	0.5888	0.6617	0.5032	0.057*
C00B	0.1496 (4)	0.4507 (2)	0.52255 (11)	0.0542 (6)
H00B	0.0277	0.4360	0.5533	0.065*
C00C	0.8351 (4)	0.1227 (2)	0.27098 (11)	0.0457 (4)
H00C	0.6884	0.0792	0.2729	0.069*
H00D	0.9137	0.1021	0.3154	0.069*
H00E	0.9168	0.0818	0.2308	0.069*
C00D	0.2993 (5)	0.5614 (2)	0.53756 (10)	0.0569 (6)
H00F	0.2772	0.6205	0.5783	0.068*
C00E	0.6495 (5)	0.3240 (3)	0.17716 (10)	0.0577 (6)
H00G	0.6273	0.4251	0.1628	0.087*
H00H	0.5066	0.2779	0.1850	0.087*
H00I	0.7287	0.2722	0.1396	0.087*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0377 (2)	0.03168 (19)	0.03696 (19)	−0.00496 (17)	0.00844 (16)	−0.00390 (15)
O1	0.0409 (7)	0.0469 (7)	0.0541 (7)	−0.0101 (7)	0.0019 (6)	−0.0120 (6)
O2	0.0570 (8)	0.0415 (7)	0.0491 (7)	−0.0157 (7)	0.0081 (7)	−0.0086 (6)
C004	0.0422 (8)	0.0288 (7)	0.0323 (7)	0.0008 (8)	0.0013 (7)	−0.0001 (6)
C005	0.0369 (9)	0.0341 (8)	0.0328 (7)	0.0072 (7)	0.0028 (6)	0.0025 (6)
C006	0.0330 (8)	0.0332 (8)	0.0348 (7)	0.0025 (7)	−0.0005 (6)	0.0002 (7)
C007	0.0473 (10)	0.0299 (8)	0.0306 (8)	0.0045 (7)	0.0036 (7)	0.0029 (6)
C008	0.0370 (8)	0.0324 (7)	0.0317 (7)	−0.0003 (6)	0.0035 (6)	−0.0038 (6)
C009	0.0432 (9)	0.0486 (10)	0.0453 (9)	0.0046 (9)	0.0085 (9)	0.0038 (7)
C00A	0.0710 (14)	0.0366 (9)	0.0358 (9)	0.0016 (9)	0.0065 (9)	−0.0028 (7)
C00B	0.0619 (13)	0.0554 (12)	0.0454 (10)	0.0122 (11)	0.0231 (10)	0.0071 (9)
C00C	0.0460 (10)	0.0328 (8)	0.0583 (11)	0.0086 (8)	0.0116 (9)	−0.0012 (8)
C00D	0.0882 (17)	0.0457 (10)	0.0367 (9)	0.0132 (13)	0.0185 (11)	−0.0009 (8)
C00E	0.0852 (16)	0.0534 (11)	0.0344 (9)	0.0051 (13)	−0.0056 (10)	−0.0026 (9)

Geometric parameters (Å, º)

S1—C008	1.7118 (17)	C009—H009	0.9300
S1—C00C	1.7882 (18)	C00A—C00D	1.407 (3)
S1—C00E	1.793 (2)	C00A—H00A	0.9300
O1—C006	1.234 (2)	C00B—C00D	1.370 (4)
O2—C004	1.226 (2)	C00B—H00B	0.9300
C004—C008	1.441 (2)	C00C—H00C	0.9600
C004—C007	1.502 (2)	C00C—H00D	0.9600
C005—C009	1.376 (3)	C00C—H00E	0.9600
C005—C007	1.389 (3)	C00D—H00F	0.9300
C005—C006	1.508 (2)	C00E—H00G	0.9600
C006—C008	1.430 (2)	C00E—H00H	0.9600
C007—C00A	1.383 (3)	C00E—H00I	0.9600
C009—C00B	1.398 (3)
C008—S1—C00C	105.40 (9)	C007—C00A—C00D	117.3 (2)
C008—S1—C00E	106.81 (10)	C007—C00A—H00A	121.3
C00C—S1—C00E	99.93 (11)	C00D—C00A—H00A	121.3
O2—C004—C008	130.12 (16)	C00D—C00B—C009	121.1 (2)
O2—C004—C007	124.86 (15)	C00D—C00B—H00B	119.4
C008—C004—C007	105.01 (14)	C009—C00B—H00B	119.4
C009—C005—C007	121.73 (16)	S1—C00C—H00C	109.5
C009—C005—C006	129.51 (17)	S1—C00C—H00D	109.5
C007—C005—C006	108.75 (14)	H00C—C00C—H00D	109.5
O1—C006—C008	129.52 (16)	S1—C00C—H00E	109.5
O1—C006—C005	125.08 (16)	H00C—C00C—H00E	109.5
C008—C006—C005	105.39 (14)	H00D—C00C—H00E	109.5
C00A—C007—C005	120.89 (17)	C00B—C00D—C00A	121.31 (18)
C00A—C007—C004	129.75 (18)	C00B—C00D—H00F	119.3
C005—C007—C004	109.35 (14)	C00A—C00D—H00F	119.3
C006—C008—C004	111.44 (15)	S1—C00E—H00G	109.5
C006—C008—S1	125.87 (13)	S1—C00E—H00H	109.5
C004—C008—S1	122.51 (13)	H00G—C00E—H00H	109.5
C005—C009—C00B	117.6 (2)	S1—C00E—H00I	109.5
C005—C009—H009	121.2	H00G—C00E—H00I	109.5
C00B—C009—H009	121.2	H00H—C00E—H00I	109.5
C009—C005—C006—O1	0.8 (3)	O2—C004—C008—C006	−176.09 (18)
C007—C005—C006—O1	179.19 (17)	C007—C004—C008—C006	2.72 (19)
C009—C005—C006—C008	−177.74 (18)	O2—C004—C008—S1	8.5 (3)
C007—C005—C006—C008	0.69 (18)	C007—C004—C008—S1	−172.69 (12)
C009—C005—C007—C00A	0.8 (3)	C00C—S1—C008—C006	−43.87 (18)
C006—C005—C007—C00A	−177.80 (17)	C00E—S1—C008—C006	61.80 (18)
C009—C005—C007—C004	179.54 (16)	C00C—S1—C008—C004	130.86 (16)
C006—C005—C007—C004	0.96 (18)	C00E—S1—C008—C004	−123.48 (16)
O2—C004—C007—C00A	−4.7 (3)	C007—C005—C009—C00B	0.2 (3)
C008—C004—C007—C00A	176.40 (19)	C006—C005—C009—C00B	178.47 (18)
O2—C004—C007—C005	176.66 (17)	C005—C007—C00A—C00D	−1.3 (3)
C008—C004—C007—C005	−2.22 (19)	C004—C007—C00A—C00D	−179.82 (18)
O1—C006—C008—C004	179.42 (18)	C005—C009—C00B—C00D	−0.6 (3)
C005—C006—C008—C004	−2.17 (19)	C009—C00B—C00D—C00A	0.0 (3)
O1—C006—C008—S1	−5.4 (3)	C007—C00A—C00D—C00B	1.0 (3)
C005—C006—C008—S1	173.05 (13)

(spanh_3lcorr)

Crystal data

C26H19PS	V = 1972.2 (7) Å^3
Mr = 394.44	Z = 4
Triclinic, P1	F(000) = 824
a = 10.215 (2) Å	Dx = 1.328 Mg m^−3
b = 12.322 (2) Å	Mo Kα radiation, λ = 0.71073 Å
c = 17.351 (3) Å	µ = 0.25 mm^−1
α = 101.57 (2)°	T = 100 K
β = 91.25 (2)°	Block, yellow
γ = 112.02 (2)°	0.15 × 0.10 × 0.10 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	45758 independent reflections
Radiation source: INCOATEC Microsource	Rint = 0.021
ω scans	θmax = 53.0°, θmin = 1.2°
Absorption correction: multi-scan SADABS2015/1	h = −22→22
Tmin = 0.716, Tmax = 0.750	k = −27→26
272253 measured reflections	l = −38→38

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.02	w2 = 1/[s^2(Fo^2)]
wR(F^2) = 0.021	(Δ/σ)max = 0.011
S = 1.40	Δρmax = 0.30 e Å^−3
43155 reflections	Δρmin = −0.21 e Å^−3
815 parameters

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

	x	y	z	Uiso*/Ueq
S(1)	0.338686 (8)	0.550091 (7)	0.771206 (4)	0.017
S(2)	0.790744 (10)	0.537378 (7)	0.663518 (5)	0.022
P(1)	0.240527 (7)	0.387161 (6)	0.786524 (4)	0.012
P(2)	0.897382 (8)	0.702440 (6)	0.655799 (4)	0.014
C(1)	0.170981 (13)	0.374949 (11)	0.881897 (8)	0.013
C(2)	0.039051 (14)	0.387504 (11)	0.891267 (7)	0.013
C(3)	−0.021087 (14)	0.439064 (12)	0.840390 (7)	0.015
C(4)	−0.151143 (15)	0.444518 (13)	0.849780 (8)	0.017
C(5)	−0.23219 (3)	0.39760 (3)	0.909811 (18)	0.02
C(6)	−0.176487 (14)	0.353062 (13)	0.961954 (8)	0.018
C(7)	−0.038956 (14)	0.349042 (12)	0.955350 (8)	0.014
C(8)	0.021322 (14)	0.309885 (12)	1.011336 (8)	0.015
C(9)	0.159539 (14)	0.313808 (11)	1.009094 (7)	0.013
C(10)	0.224306 (14)	0.287385 (12)	1.072617 (8)	0.016
C(11)	0.361259 (15)	0.295582 (13)	1.073693 (8)	0.018
C(12)	0.440580 (15)	0.332303 (14)	1.010753 (9)	0.02
C(13)	0.381422 (14)	0.356680 (13)	0.948099 (8)	0.017
C(14)	0.237492 (13)	0.347351 (11)	0.943819 (7)	0.013
C(15)	0.347465 (13)	0.296771 (11)	0.767164 (7)	0.013
C(16)	0.295458 (14)	0.177786 (13)	0.775880 (8)	0.016
C(17)	0.375819 (15)	0.108390 (13)	0.757707 (9)	0.018
C(18)	0.507383 (15)	0.156452 (13)	0.729308 (8)	0.018
C(19)	0.558891 (14)	0.274218 (12)	0.720109 (8)	0.017
C(20)	0.479739 (14)	0.345083 (12)	0.739679 (7)	0.014
C(21)	0.084042 (14)	0.298725 (11)	0.715641 (7)	0.013
C(22)	0.067492 (15)	0.337722 (13)	0.647498 (8)	0.016
C(23)	−0.054490 (16)	0.274602 (14)	0.594421 (8)	0.021
C(24)	−0.15908 (3)	0.17224 (3)	0.609076 (17)	0.021
C(25)	−0.141496 (15)	0.131060 (13)	0.676255 (8)	0.018
C(26)	−0.020446 (15)	0.194248 (12)	0.729444 (8)	0.016
C(27)	0.925939 (13)	0.813261 (12)	0.748504 (8)	0.013
C(28)	1.048349 (14)	0.847201 (11)	0.802881 (8)	0.013
C(29)	1.140802 (14)	0.783006 (12)	0.798730 (8)	0.015
C(30)	1.255460 (15)	0.818697 (13)	0.853837 (8)	0.018
C(31)	1.288767 (15)	0.922224 (14)	0.916387 (9)	0.019
C(32)	1.201634 (14)	0.984209 (13)	0.924262 (8)	0.017
C(33)	1.077617 (14)	0.946351 (12)	0.869837 (8)	0.014
C(34)	0.981939 (14)	1.003067 (12)	0.883010 (8)	0.015
C(35)	0.852139 (14)	0.959323 (12)	0.836352 (8)	0.014
C(36)	0.748740 (16)	1.009485 (13)	0.857054 (8)	0.018
C(37)	0.616543 (16)	0.960135 (14)	0.816406 (9)	0.02
C(38)	0.581388 (15)	0.857958 (14)	0.752551 (9)	0.019
C(39)	0.680041 (14)	0.810973 (13)	0.728829 (8)	0.017
C(40)	0.820938 (14)	0.860918 (12)	0.768821 (7)	0.013
C(41)	0.815945 (14)	0.746879 (12)	0.579333 (8)	0.015
C(42)	0.869477 (15)	0.864424 (13)	0.568406 (8)	0.018
C(43)	0.81300 (3)	0.89174 (3)	0.504695 (17)	0.021
C(44)	0.70279 (3)	0.80303 (3)	0.451996 (17)	0.023
C(45)	0.64739 (3)	0.68640 (3)	0.463494 (17)	0.023
C(46)	0.70378 (3)	0.65835 (3)	0.526965 (17)	0.019
C(47)	1.07132 (3)	0.72517 (2)	0.621503 (15)	0.016
C(48)	1.10178 (4)	0.62451 (3)	0.591660 (17)	0.022
C(49)	1.23152 (4)	0.63812 (4)	0.562201 (19)	0.03
C(50)	1.33114 (4)	0.75168 (4)	0.562461 (19)	0.03
C(51)	1.30120 (3)	0.85259 (3)	0.592624 (18)	0.025
C(52)	1.17202 (3)	0.83988 (3)	0.621966 (16)	0.019
H(3)	0.039868	0.478795	0.795717	0.01790 (2)
H(4)	−0.192002	0.486995	0.811788	0.02063 (3)
H(5)	−0.334738	0.403757	0.915224	0.02386 (3)
H(6)	−0.230368	0.322773	1.011388	0.02183 (3)
H(8)	−0.039271	0.281899	1.059323	0.01761 (2)
H(10)	0.162748	0.265113	1.12136	0.01870 (3)
H(11)	0.412444	0.279907	1.123253	0.02166 (3)
H(12)	0.551502	0.344908	1.014187	0.02382 (3)
H(13)	0.446532	0.390705	0.903091	0.02009 (3)
H(16)	0.193759	0.139347	0.798039	0.01986 (3)
H(17)	0.335401	0.016956	0.765505	0.02187 (3)
H(18)	0.569567	0.101996	0.715507	0.02188 (3)
H(19)	0.660756	0.311808	0.697932	0.02030 (3)
H(20)	0.520059	0.437275	0.733389	0.01742 (2)
H(22)	0.148654	0.419197	0.637829	0.01983 (3)
H(23)	−0.06821	0.306587	0.542264	0.02497 (3)
H(24)	−0.255191	0.124232	0.5687	0.02508 (3)
H(25)	−0.221895	0.050164	0.68719	0.02227 (3)
H(26)	−0.010813	0.165023	0.78338	0.01888 (3)
H(29)	1.117279	0.701398	0.753797	0.01827 (2)
H(30)	1.320207	0.76588	0.850088	0.02107 (3)
H(31)	1.380789	0.949827	0.958905	0.02295 (3)
H(32)	1.220477	1.06145	0.972203	0.02103 (3)
H(34)	1.004989	1.078688	0.932763	0.01827 (2)
H(36)	0.777986	1.085941	0.906782	0.02126 (3)
H(37)	0.535861	0.995058	0.832864	0.02367 (3)
H(38)	0.474429	0.8155	0.722762	0.02317 (3)
H(39)	0.648673	0.730003	0.682438	0.02008 (3)
H(42)	0.954078	0.936175	0.608861	0.02132 (3)
H(43)	0.855948	0.983251	0.497066	0.02524 (3)
H(44)	0.659878	0.825546	0.402633	0.02739 (3)
H(45)	0.561264	0.616502	0.422924	0.02740 (3)
H(46)	0.661558	0.568023	0.536763	0.02272 (3)
H(48)	1.023556	0.536157	0.591835	0.02700 (3)
H(49)	1.253031	0.558902	0.538634	0.03577 (4)
H(50)	1.43218	0.762951	0.539695	0.03599 (4)
H(51)	1.378547	0.941828	0.593754	0.02988 (4)
H(52)	1.152794	0.919683	0.647173	0.02265 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S(1)	0.017993 (14)	0.012410 (13)	0.020556 (15)	0.004656 (10)	0.003206 (11)	0.005743 (10)
S(2)	0.03104 (4)	0.01392 (3)	0.01918 (4)	0.00414 (3)	0.00277 (3)	0.00579 (3)
P(1)	0.012330 (13)	0.011859 (13)	0.011219 (12)	0.004868 (10)	0.002247 (9)	0.003795 (9)
P(2)	0.017417 (14)	0.012215 (13)	0.010859 (13)	0.005598 (11)	0.001920 (10)	0.002790 (10)
C(1)	0.01271 (4)	0.01547 (5)	0.01088 (4)	0.00660 (4)	0.00201 (4)	0.00383 (4)
C(2)	0.01301 (5)	0.01592 (5)	0.01151 (4)	0.00699 (4)	0.00189 (4)	0.00338 (4)
C(3)	0.01595 (5)	0.01858 (5)	0.01287 (5)	0.00950 (4)	0.00190 (4)	0.00421 (4)
C(4)	0.01635 (5)	0.02273 (6)	0.01559 (5)	0.01103 (4)	0.00123 (4)	0.00468 (4)
C(5)	0.01454 (5)	0.02913 (7)	0.01972 (6)	0.01156 (5)	0.00337 (4)	0.00798 (5)
C(6)	0.01381 (5)	0.02570 (6)	0.01781 (5)	0.00939 (5)	0.00453 (4)	0.00762 (5)
C(7)	0.01279 (5)	0.01781 (5)	0.01282 (5)	0.00679 (4)	0.00268 (4)	0.00439 (4)
C(8)	0.01366 (5)	0.01819 (5)	0.01333 (5)	0.00644 (4)	0.00336 (4)	0.00582 (4)
C(9)	0.01319 (5)	0.01479 (5)	0.01156 (4)	0.00541 (4)	0.00193 (4)	0.00428 (4)
C(10)	0.01600 (5)	0.01850 (5)	0.01334 (5)	0.00643 (4)	0.00176 (4)	0.00686 (4)
C(11)	0.01631 (5)	0.02383 (6)	0.01580 (5)	0.00795 (4)	0.00047 (4)	0.00866 (4)
C(12)	0.01417 (5)	0.03092 (7)	0.01737 (5)	0.00974 (5)	0.00149 (4)	0.01028 (5)
C(13)	0.01261 (5)	0.02504 (6)	0.01428 (5)	0.00779 (4)	0.00203 (4)	0.00753 (4)
C(14)	0.01207 (4)	0.01508 (5)	0.01125 (4)	0.00543 (4)	0.00143 (4)	0.00403 (4)
C(15)	0.01308 (4)	0.01328 (4)	0.01395 (5)	0.00556 (4)	0.00330 (4)	0.00460 (4)
C(16)	0.01567 (5)	0.01459 (5)	0.02189 (6)	0.00678 (4)	0.00584 (4)	0.00789 (4)
C(17)	0.01807 (5)	0.01542 (5)	0.02420 (6)	0.00851 (4)	0.00477 (4)	0.00745 (4)
C(18)	0.01701 (5)	0.01809 (5)	0.02267 (6)	0.00977 (4)	0.00402 (4)	0.00559 (4)
C(19)	0.01394 (5)	0.01777 (5)	0.02005 (5)	0.00705 (4)	0.00438 (4)	0.00483 (4)
C(20)	0.01314 (5)	0.01440 (5)	0.01604 (5)	0.00502 (4)	0.00361 (4)	0.00430 (4)
C(21)	0.01436 (5)	0.01375 (4)	0.01110 (4)	0.00551 (4)	0.00147 (4)	0.00375 (4)
C(22)	0.01904 (5)	0.01868 (5)	0.01256 (5)	0.00696 (4)	0.00121 (4)	0.00615 (4)
C(23)	0.02347 (6)	0.02420 (6)	0.01415 (5)	0.00825 (5)	−0.00242 (4)	0.00572 (5)
C(24)	0.02013 (6)	0.02227 (6)	0.01718 (5)	0.00642 (5)	−0.00408 (5)	0.00201 (5)
C(25)	0.01696 (5)	0.01693 (5)	0.01819 (5)	0.00346 (4)	−0.00125 (4)	0.00297 (4)
C(26)	0.01616 (5)	0.01474 (5)	0.01464 (5)	0.00364 (4)	0.00024 (4)	0.00491 (4)
C(27)	0.01457 (5)	0.01396 (5)	0.01105 (4)	0.00607 (4)	0.00193 (4)	0.00266 (4)
C(28)	0.01393 (5)	0.01391 (5)	0.01149 (4)	0.00570 (4)	0.00201 (4)	0.00271 (4)
C(29)	0.01673 (5)	0.01767 (5)	0.01320 (5)	0.00887 (4)	0.00241 (4)	0.00354 (4)
C(30)	0.01623 (5)	0.02231 (6)	0.01615 (5)	0.00961 (4)	0.00214 (4)	0.00477 (4)
C(31)	0.01482 (5)	0.02355 (6)	0.01714 (5)	0.00659 (5)	−0.00046 (4)	0.00257 (5)
C(32)	0.01531 (5)	0.01829 (5)	0.01547 (5)	0.00442 (4)	−0.00025 (4)	0.00064 (4)
C(33)	0.01418 (5)	0.01363 (5)	0.01292 (5)	0.00461 (4)	0.00176 (4)	0.00177 (4)
C(34)	0.01661 (5)	0.01325 (5)	0.01481 (5)	0.00576 (4)	0.00235 (4)	0.00125 (4)
C(35)	0.01616 (5)	0.01394 (5)	0.01390 (5)	0.00712 (4)	0.00339 (4)	0.00351 (4)
C(36)	0.02010 (6)	0.01814 (5)	0.01858 (5)	0.01104 (5)	0.00551 (4)	0.00501 (4)
C(37)	0.01955 (6)	0.02456 (6)	0.02101 (6)	0.01346 (5)	0.00582 (5)	0.00832 (5)
C(38)	0.01619 (5)	0.02639 (6)	0.01826 (5)	0.01031 (5)	0.00287 (4)	0.00746 (5)
C(39)	0.01500 (5)	0.02114 (6)	0.01434 (5)	0.00730 (4)	0.00154 (4)	0.00429 (4)
C(40)	0.01443 (5)	0.01465 (5)	0.01233 (4)	0.00633 (4)	0.00244 (4)	0.00374 (4)
C(41)	0.01751 (5)	0.01510 (5)	0.01172 (4)	0.00609 (4)	0.00068 (4)	0.00257 (4)
C(42)	0.02112 (6)	0.01635 (5)	0.01560 (5)	0.00661 (4)	−0.00047 (4)	0.00495 (4)
C(43)	0.02699 (7)	0.02186 (6)	0.01723 (6)	0.01166 (5)	0.00037 (5)	0.00713 (5)
C(44)	0.02834 (7)	0.02837 (7)	0.01512 (5)	0.01526 (6)	−0.00180 (5)	0.00440 (5)
C(45)	0.02451 (6)	0.02550 (7)	0.01631 (5)	0.00975 (5)	−0.00453 (5)	0.00063 (5)
C(46)	0.02070 (6)	0.01825 (6)	0.01490 (5)	0.00585 (5)	−0.00163 (4)	0.00109 (4)
C(47)	0.02042 (6)	0.01808 (6)	0.01236 (5)	0.01067 (4)	0.00345 (4)	0.00342 (4)
C(48)	0.03180 (7)	0.02423 (7)	0.01809 (6)	0.01882 (6)	0.00527 (5)	0.00355 (5)
C(49)	0.03647 (9)	0.04004 (9)	0.02408 (7)	0.02844 (8)	0.00848 (6)	0.00436 (6)
C(50)	0.02570 (7)	0.04908 (11)	0.02208 (7)	0.02282 (7)	0.00775 (6)	0.00658 (7)
C(51)	0.01851 (6)	0.03601 (8)	0.02044 (6)	0.01072 (6)	0.00542 (5)	0.00674 (6)
C(52)	0.01788 (5)	0.02163 (6)	0.01775 (5)	0.00826 (5)	0.00449 (4)	0.00470 (4)

Geometric parameters (Å, º)

S(1)—P(1)	1.9552 (1)	C(24)—H(24)	1.0830 (3)
S(2)—P(2)	1.9482 (1)	C(25)—C(26)	1.3882 (2)
P(1)—C(1)	1.8267 (2)	C(25)—H(25)	1.0830 (1)
P(1)—C(15)	1.8234 (2)	C(26)—H(26)	1.0830 (1)
P(1)—C(21)	1.8237 (2)	C(27)—C(28)	1.4236 (2)
P(2)—C(27)	1.8267 (2)	C(27)—C(40)	1.4231 (2)
P(2)—C(41)	1.8268 (2)	C(28)—C(29)	1.4363 (2)
P(2)—C(47)	1.8247 (3)	C(28)—C(33)	1.4399 (2)
C(1)—C(2)	1.4221 (2)	C(29)—C(30)	1.3695 (2)
C(1)—C(14)	1.4211 (2)	C(29)—H(29)	1.0830 (1)
C(2)—C(3)	1.4333 (2)	C(30)—C(31)	1.4227 (2)
C(2)—C(7)	1.4362 (2)	C(30)—H(30)	1.0830 (1)
C(3)—C(4)	1.3668 (2)	C(31)—C(32)	1.3665 (2)
C(3)—H(3)	1.0830 (1)	C(31)—H(31)	1.0830 (1)
C(4)—C(5)	1.4230 (3)	C(32)—C(33)	1.4291 (2)
C(4)—H(4)	1.0830 (1)	C(32)—H(32)	1.0830 (1)
C(5)—C(6)	1.3618 (3)	C(33)—C(34)	1.3978 (2)
C(5)—H(5)	1.0830 (3)	C(34)—C(35)	1.3951 (2)
C(6)—C(7)	1.4305 (2)	C(34)—H(34)	1.0830 (1)
C(6)—H(6)	1.0830 (1)	C(35)—C(36)	1.4296 (2)
C(7)—C(8)	1.3929 (2)	C(35)—C(40)	1.4383 (2)
C(8)—C(9)	1.3962 (2)	C(36)—C(37)	1.3643 (2)
C(8)—H(8)	1.0830 (1)	C(36)—H(36)	1.0830 (2)
C(9)—C(10)	1.4256 (2)	C(37)—C(38)	1.4233 (2)
C(9)—C(14)	1.4381 (2)	C(37)—H(37)	1.0830 (1)
C(10)—C(11)	1.3638 (2)	C(38)—C(39)	1.3712 (2)
C(10)—H(10)	1.0830 (1)	C(38)—H(38)	1.0830 (2)
C(11)—C(12)	1.4198 (2)	C(39)—C(40)	1.4327 (2)
C(11)—H(11)	1.0830 (1)	C(39)—H(39)	1.0830 (1)
C(12)—C(13)	1.3695 (2)	C(41)—C(42)	1.3977 (2)
C(12)—H(12)	1.0830 (1)	C(41)—C(46)	1.3957 (3)
C(13)—C(14)	1.4302 (2)	C(42)—C(43)	1.3911 (3)
C(13)—H(13)	1.0830 (1)	C(42)—H(42)	1.0830 (2)
C(15)—C(16)	1.4011 (2)	C(43)—C(44)	1.3892 (4)
C(15)—C(20)	1.3951 (2)	C(43)—H(43)	1.0830 (3)
C(16)—C(17)	1.3907 (2)	C(44)—C(45)	1.3912 (5)
C(16)—H(16)	1.0830 (1)	C(44)—H(44)	1.0830 (3)
C(17)—C(18)	1.3960 (2)	C(45)—C(46)	1.3923 (4)
C(17)—H(17)	1.0830 (1)	C(45)—H(45)	1.0830 (3)
C(18)—C(19)	1.3900 (2)	C(46)—H(46)	1.0830 (3)
C(18)—H(18)	1.0830 (1)	C(47)—C(48)	1.3935 (4)
C(19)—C(20)	1.3978 (2)	C(47)—C(52)	1.4003 (4)
C(19)—H(19)	1.0830 (1)	C(48)—C(49)	1.3940 (5)
C(20)—H(20)	1.0830 (1)	C(48)—H(48)	1.0830 (4)
C(21)—C(22)	1.3920 (2)	C(49)—C(50)	1.3867 (6)
C(21)—C(26)	1.3994 (2)	C(49)—H(49)	1.0830 (3)
C(22)—C(23)	1.3934 (2)	C(50)—C(51)	1.3946 (5)
C(22)—H(22)	1.0830 (1)	C(50)—H(50)	1.0830 (3)
C(23)—C(24)	1.3882 (3)	C(51)—C(52)	1.3897 (4)
C(23)—H(23)	1.0830 (1)	C(51)—H(51)	1.0830 (4)
C(24)—C(25)	1.3946 (3)	C(52)—H(52)	1.0830 (3)
S(1)—P(1)—C(1)	116.214 (6)	C(24)—C(25)—C(26)	119.811 (17)
S(1)—P(1)—C(15)	112.519 (5)	C(24)—C(25)—H(25)	120.335 (17)
S(1)—P(1)—C(21)	113.049 (5)	C(26)—C(25)—H(25)	119.854 (13)
C(1)—P(1)—C(15)	109.001 (6)	C(21)—C(26)—C(25)	120.187 (13)
C(1)—P(1)—C(21)	103.063 (6)	C(21)—C(26)—H(26)	120.372 (12)
C(15)—P(1)—C(21)	101.643 (6)	C(25)—C(26)—H(26)	119.333 (13)
S(2)—P(2)—C(27)	113.915 (6)	P(2)—C(27)—C(28)	120.614 (10)
S(2)—P(2)—C(41)	112.833 (6)	P(2)—C(27)—C(40)	119.759 (10)
S(2)—P(2)—C(47)	112.932 (9)	C(28)—C(27)—C(40)	119.522 (12)
C(27)—P(2)—C(41)	108.136 (6)	C(27)—C(28)—C(29)	123.990 (12)
C(27)—P(2)—C(47)	107.147 (10)	C(27)—C(28)—C(33)	119.031 (12)
C(41)—P(2)—C(47)	100.932 (9)	C(29)—C(28)—C(33)	116.821 (12)
P(1)—C(1)—C(2)	116.845 (9)	C(28)—C(29)—C(30)	121.274 (13)
P(1)—C(1)—C(14)	123.470 (9)	C(28)—C(29)—H(29)	120.389 (12)
C(2)—C(1)—C(14)	119.587 (12)	C(30)—C(29)—H(29)	118.221 (12)
C(1)—C(2)—C(3)	123.406 (12)	C(29)—C(30)—C(31)	121.077 (13)
C(1)—C(2)—C(7)	119.461 (12)	C(29)—C(30)—H(30)	119.101 (14)
C(3)—C(2)—C(7)	117.125 (12)	C(31)—C(30)—H(30)	119.811 (13)
C(2)—C(3)—C(4)	121.196 (12)	C(30)—C(31)—C(32)	119.824 (13)
C(2)—C(3)—H(3)	119.497 (12)	C(30)—C(31)—H(31)	120.021 (14)
C(4)—C(3)—H(3)	119.224 (12)	C(32)—C(31)—H(31)	120.116 (14)
C(3)—C(4)—C(5)	120.999 (16)	C(31)—C(32)—C(33)	120.536 (13)
C(3)—C(4)—H(4)	119.445 (13)	C(31)—C(32)—H(32)	122.438 (13)
C(5)—C(4)—H(4)	119.542 (16)	C(33)—C(32)—H(32)	116.997 (13)
C(4)—C(5)—C(6)	119.85 (2)	C(28)—C(33)—C(32)	120.192 (12)
C(4)—C(5)—H(5)	118.62 (3)	C(28)—C(33)—C(34)	119.824 (12)
C(6)—C(5)—H(5)	121.40 (3)	C(32)—C(33)—C(34)	119.950 (12)
C(5)—C(6)—C(7)	120.635 (17)	C(33)—C(34)—C(35)	121.250 (13)
C(5)—C(6)—H(6)	122.684 (17)	C(33)—C(34)—H(34)	119.772 (12)
C(7)—C(6)—H(6)	116.630 (13)	C(35)—C(34)—H(34)	118.839 (12)
C(2)—C(7)—C(6)	119.911 (12)	C(34)—C(35)—C(36)	120.135 (13)
C(2)—C(7)—C(8)	119.505 (12)	C(34)—C(35)—C(40)	119.711 (12)
C(6)—C(7)—C(8)	120.575 (12)	C(36)—C(35)—C(40)	120.123 (12)
C(7)—C(8)—C(9)	121.285 (13)	C(35)—C(36)—C(37)	120.667 (13)
C(7)—C(8)—H(8)	118.138 (12)	C(35)—C(36)—H(36)	117.848 (13)
C(9)—C(8)—H(8)	120.443 (12)	C(37)—C(36)—H(36)	121.464 (13)
C(8)—C(9)—C(10)	119.804 (12)	C(36)—C(37)—C(38)	119.671 (13)
C(8)—C(9)—C(14)	120.032 (12)	C(36)—C(37)—H(37)	121.465 (15)
C(10)—C(9)—C(14)	120.146 (12)	C(38)—C(37)—H(37)	118.829 (14)
C(9)—C(10)—C(11)	121.092 (12)	C(37)—C(38)—C(39)	121.145 (13)
C(9)—C(10)—H(10)	117.614 (12)	C(37)—C(38)—H(38)	119.554 (14)
C(11)—C(10)—H(10)	121.219 (12)	C(39)—C(38)—H(38)	119.293 (15)
C(10)—C(11)—C(12)	119.188 (12)	C(38)—C(39)—C(40)	121.192 (13)
C(10)—C(11)—H(11)	121.258 (13)	C(38)—C(39)—H(39)	119.553 (13)
C(12)—C(11)—H(11)	119.448 (13)	C(40)—C(39)—H(39)	119.035 (12)
C(11)—C(12)—C(13)	121.432 (12)	C(27)—C(40)—C(35)	119.306 (12)
C(11)—C(12)—H(12)	118.701 (13)	C(27)—C(40)—C(39)	123.562 (12)
C(13)—C(12)—H(12)	119.809 (13)	C(35)—C(40)—C(39)	116.988 (12)
C(12)—C(13)—C(14)	121.306 (12)	P(2)—C(41)—C(42)	121.864 (11)
C(12)—C(13)—H(13)	119.795 (12)	P(2)—C(41)—C(46)	118.490 (15)
C(14)—C(13)—H(13)	118.708 (12)	C(42)—C(41)—C(46)	119.472 (18)
C(1)—C(14)—C(9)	118.923 (11)	C(41)—C(42)—C(43)	119.949 (18)
C(1)—C(14)—C(13)	124.203 (12)	C(41)—C(42)—H(42)	121.654 (13)
C(9)—C(14)—C(13)	116.790 (12)	C(43)—C(42)—H(42)	118.394 (18)
P(1)—C(15)—C(16)	120.795 (10)	C(42)—C(43)—C(44)	120.43 (3)
P(1)—C(15)—C(20)	119.390 (10)	C(42)—C(43)—H(43)	118.95 (3)
C(16)—C(15)—C(20)	119.742 (13)	C(44)—C(43)—H(43)	120.63 (3)
C(15)—C(16)—C(17)	120.117 (13)	C(43)—C(44)—C(45)	119.82 (3)
C(15)—C(16)—H(16)	120.686 (12)	C(43)—C(44)—H(44)	119.64 (3)
C(17)—C(16)—H(16)	119.181 (13)	C(45)—C(44)—H(44)	120.54 (3)
C(16)—C(17)—C(18)	120.038 (12)	C(44)—C(45)—C(46)	120.05 (3)
C(16)—C(17)—H(17)	119.555 (13)	C(44)—C(45)—H(45)	120.52 (3)
C(18)—C(17)—H(17)	120.407 (12)	C(46)—C(45)—H(45)	119.43 (3)
C(17)—C(18)—C(19)	119.987 (12)	C(41)—C(46)—C(45)	120.27 (3)
C(17)—C(18)—H(18)	119.624 (13)	C(41)—C(46)—H(46)	118.85 (2)
C(19)—C(18)—H(18)	120.380 (13)	C(45)—C(46)—H(46)	120.88 (3)
C(18)—C(19)—C(20)	120.206 (12)	P(2)—C(47)—C(48)	118.47 (2)
C(18)—C(19)—H(19)	120.251 (12)	P(2)—C(47)—C(52)	121.91 (2)
C(20)—C(19)—H(19)	119.542 (13)	C(48)—C(47)—C(52)	119.58 (3)
C(15)—C(20)—C(19)	119.894 (13)	C(47)—C(48)—C(49)	120.11 (3)
C(15)—C(20)—H(20)	119.613 (12)	C(47)—C(48)—H(48)	119.11 (3)
C(19)—C(20)—H(20)	120.493 (12)	C(49)—C(48)—H(48)	120.78 (3)
P(1)—C(21)—C(22)	119.087 (10)	C(48)—C(49)—C(50)	120.33 (3)
P(1)—C(21)—C(26)	121.181 (10)	C(48)—C(49)—H(49)	119.17 (4)
C(22)—C(21)—C(26)	119.718 (13)	C(50)—C(49)—H(49)	120.50 (3)
C(21)—C(22)—C(23)	120.000 (13)	C(49)—C(50)—C(51)	119.68 (3)
C(21)—C(22)—H(22)	118.958 (13)	C(49)—C(50)—H(50)	120.75 (3)
C(23)—C(22)—H(22)	121.001 (13)	C(51)—C(50)—H(50)	119.57 (4)
C(22)—C(23)—C(24)	120.078 (16)	C(50)—C(51)—C(52)	120.39 (3)
C(22)—C(23)—H(23)	119.757 (14)	C(50)—C(51)—H(51)	120.41 (3)
C(24)—C(23)—H(23)	120.156 (17)	C(52)—C(51)—H(51)	119.20 (3)
C(23)—C(24)—C(25)	120.18 (2)	C(47)—C(52)—C(51)	119.91 (3)
C(23)—C(24)—H(24)	120.27 (2)	C(47)—C(52)—H(52)	120.99 (3)
C(25)—C(24)—H(24)	119.56 (3)	C(51)—C(52)—H(52)	119.05 (3)

(spanh_3lnocorr)

Crystal data

C26H19PS	V = 1972.2 (7) Å^3
Mr = 394.44	Z = 4
Triclinic, P1	F(000) = 824
a = 10.215 (2) Å	Dx = 1.328 Mg m^−3
b = 12.322 (2) Å	Mo Kα radiation, λ = 0.71073 Å
c = 17.351 (3) Å	µ = 0.25 mm^−1
α = 101.57 (2)°	T = 100 K
β = 91.25 (2)°	Block, yellow
γ = 112.02 (2)°	0.15 × 0.10 × 0.10 mm

Data collection

Bruker Smart APEX II Quazar diffractometer	45758 independent reflections
Radiation source: INCOATEC Microsource	Rint = 0.021
ω scans	θmax = 53.0°, θmin = 1.2°
Absorption correction: multi-scan SADABS2015/1	h = −22→22
Tmin = 0.716, Tmax = 0.750	k = −27→26
272253 measured reflections	l = −38→38

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.021	w2 = 1/[s^2(Fo^2)]
wR(F^2) = 0.025	(Δ/σ)max = 0.004
S = 1.67	Δρmax = 0.29 e Å^−3
43292 reflections	Δρmin = −0.21 e Å^−3
815 parameters

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

	x	y	z	Uiso*/Ueq
S(1)	0.338679 (9)	0.550091 (8)	0.771200 (5)	0.017
S(2)	0.790753 (11)	0.537383 (9)	0.663517 (5)	0.022
P(1)	0.240533 (8)	0.387168 (7)	0.786528 (5)	0.012
P(2)	0.897388 (9)	0.702438 (7)	0.655799 (5)	0.013
C(1)	0.170984 (15)	0.374947 (13)	0.881893 (9)	0.013
C(2)	0.039047 (16)	0.387497 (13)	0.891266 (9)	0.013
C(3)	−0.021085 (17)	0.439060 (14)	0.840384 (9)	0.015
C(4)	−0.151135 (18)	0.444520 (15)	0.849770 (10)	0.017
C(5)	−0.23219 (4)	0.39759 (3)	0.90981 (2)	0.02
C(6)	−0.176488 (17)	0.353067 (16)	0.961959 (10)	0.018
C(7)	−0.038965 (17)	0.349043 (14)	0.955359 (9)	0.014
C(8)	0.021340 (16)	0.309890 (14)	1.011341 (9)	0.015
C(9)	0.159544 (16)	0.313800 (13)	1.009096 (9)	0.013
C(10)	0.224281 (17)	0.287383 (14)	1.072614 (9)	0.016
C(11)	0.361261 (18)	0.295576 (15)	1.073689 (10)	0.018
C(12)	0.440575 (18)	0.332296 (17)	1.010741 (10)	0.02
C(13)	0.381426 (17)	0.356675 (15)	0.948101 (9)	0.017
C(14)	0.237498 (16)	0.347358 (13)	0.943813 (9)	0.013
C(15)	0.347469 (16)	0.296765 (14)	0.767167 (8)	0.013
C(16)	0.295468 (17)	0.177786 (15)	0.775874 (10)	0.016
C(17)	0.375817 (18)	0.108369 (15)	0.757709 (10)	0.018
C(18)	0.507373 (18)	0.156462 (15)	0.729319 (10)	0.018
C(19)	0.558884 (17)	0.274225 (15)	0.720112 (10)	0.017
C(20)	0.479736 (17)	0.345080 (14)	0.739677 (9)	0.014
C(21)	0.084035 (17)	0.298731 (14)	0.715646 (9)	0.013
C(22)	0.067474 (18)	0.337701 (15)	0.647491 (9)	0.016
C(23)	−0.054457 (19)	0.274586 (17)	0.594402 (10)	0.021
C(24)	−0.15906 (4)	0.17222 (3)	0.60906 (2)	0.021
C(25)	−0.141480 (18)	0.131062 (15)	0.676259 (10)	0.018
C(26)	−0.020458 (17)	0.194254 (15)	0.729448 (9)	0.016
C(27)	0.925936 (16)	0.813269 (14)	0.748506 (9)	0.013
C(28)	1.048357 (17)	0.847206 (14)	0.802881 (9)	0.013
C(29)	1.140802 (17)	0.782998 (14)	0.798725 (9)	0.015
C(30)	1.255449 (18)	0.818692 (16)	0.853843 (10)	0.017
C(31)	1.288780 (18)	0.922248 (17)	0.916390 (10)	0.019
C(32)	1.201637 (17)	0.984221 (15)	0.924277 (10)	0.017
C(33)	1.077623 (17)	0.946338 (14)	0.869847 (9)	0.014
C(34)	0.981940 (17)	1.003069 (15)	0.883003 (10)	0.015
C(35)	0.852133 (17)	0.959319 (14)	0.836357 (9)	0.014
C(36)	0.748754 (19)	1.009498 (15)	0.857055 (10)	0.018
C(37)	0.616523 (19)	0.960126 (17)	0.816404 (11)	0.02
C(38)	0.581363 (18)	0.857945 (17)	0.752548 (10)	0.019
C(39)	0.680061 (17)	0.810989 (15)	0.728829 (9)	0.017
C(40)	0.820946 (17)	0.860912 (14)	0.768814 (9)	0.013
C(41)	0.815946 (17)	0.746875 (14)	0.579332 (9)	0.015
C(42)	0.869462 (18)	0.864416 (16)	0.568405 (10)	0.018
C(43)	0.81298 (4)	0.89172 (3)	0.50469 (2)	0.021
C(44)	0.70279 (4)	0.80305 (4)	0.45201 (2)	0.023
C(45)	0.64744 (4)	0.68643 (4)	0.46350 (2)	0.023
C(46)	0.70376 (4)	0.65832 (3)	0.52694 (2)	0.019
C(47)	1.07130 (4)	0.72513 (3)	0.621494 (18)	0.016
C(48)	1.10178 (4)	0.62447 (4)	0.59164 (2)	0.022
C(49)	1.23152 (5)	0.63812 (4)	0.56220 (2)	0.03
C(50)	1.33111 (5)	0.75167 (5)	0.56245 (2)	0.03
C(51)	1.30112 (4)	0.85253 (4)	0.59262 (2)	0.025
C(52)	1.17205 (4)	0.83989 (3)	0.621964 (19)	0.019
H(3)	0.039873	0.478798	0.795714	0.01788 (3)
H(4)	−0.192006	0.486999	0.811785	0.02063 (3)
H(5)	−0.334724	0.403756	0.915223	0.02387 (4)
H(6)	−0.230371	0.322771	1.011391	0.02184 (3)
H(8)	−0.03927	0.2819	1.059322	0.01761 (3)
H(10)	0.162744	0.265111	1.121363	0.01870 (3)
H(11)	0.412444	0.279907	1.123253	0.02165 (3)
H(12)	0.551499	0.344908	1.014187	0.02382 (4)
H(13)	0.44653	0.390705	0.903093	0.02007 (3)
H(16)	0.193772	0.139351	0.798036	0.01986 (3)
H(17)	0.335392	0.016935	0.765507	0.02191 (3)
H(18)	0.569556	0.102006	0.71551	0.02186 (3)
H(19)	0.660749	0.311805	0.697933	0.02028 (3)
H(20)	0.520059	0.437274	0.733389	0.01740 (3)
H(22)	0.148639	0.419182	0.637831	0.01982 (3)
H(23)	−0.068211	0.306589	0.54226	0.02496 (4)
H(24)	−0.255193	0.12423	0.568698	0.02505 (4)
H(25)	−0.22189	0.050169	0.687189	0.02222 (3)
H(26)	−0.010813	0.165023	0.783379	0.01888 (3)
H(29)	1.117276	0.70139	0.753793	0.01824 (3)
H(30)	1.320205	0.765882	0.850088	0.02104 (3)
H(31)	1.380796	0.949829	0.958908	0.02290 (3)
H(32)	1.220481	1.061467	0.972213	0.02101 (3)
H(34)	1.004988	1.078685	0.932761	0.01827 (3)
H(36)	0.777989	1.085948	0.906786	0.02125 (3)
H(37)	0.535853	0.995061	0.832866	0.02366 (4)
H(38)	0.474405	0.81549	0.722755	0.02317 (4)
H(39)	0.648676	0.730011	0.682443	0.02009 (3)
H(42)	0.954069	0.936167	0.608857	0.02130 (3)
H(43)	0.855941	0.983238	0.497067	0.02520 (4)
H(44)	0.659882	0.825543	0.402638	0.02737 (4)
H(45)	0.561298	0.616529	0.42294	0.02741 (4)
H(46)	0.661551	0.568006	0.536765	0.02275 (3)
H(48)	1.02353	0.536128	0.591835	0.02701 (4)
H(49)	1.253029	0.558908	0.538636	0.03580 (5)
H(50)	1.432159	0.762949	0.5397	0.03596 (5)
H(51)	1.378484	0.941755	0.593753	0.02988 (4)
H(52)	1.152794	0.91968	0.647172	0.02267 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S(1)	0.017979 (17)	0.012420 (15)	0.020551 (18)	0.004661 (12)	0.003197 (13)	0.005742 (12)
S(2)	0.03104 (5)	0.01392 (4)	0.01919 (4)	0.00412 (4)	0.00276 (4)	0.00581 (3)
P(1)	0.012338 (15)	0.011839 (15)	0.011215 (15)	0.004869 (12)	0.002262 (11)	0.003794 (11)
P(2)	0.017404 (17)	0.012214 (16)	0.010846 (15)	0.005593 (13)	0.001916 (12)	0.002781 (11)
C(1)	0.01273 (5)	0.01546 (6)	0.01086 (5)	0.00662 (5)	0.00202 (4)	0.00384 (4)
C(2)	0.01299 (5)	0.01593 (6)	0.01147 (5)	0.00699 (5)	0.00191 (4)	0.00334 (4)
C(3)	0.01591 (6)	0.01859 (6)	0.01283 (5)	0.00948 (5)	0.00190 (5)	0.00422 (5)
C(4)	0.01635 (6)	0.02278 (7)	0.01558 (6)	0.01107 (5)	0.00123 (5)	0.00470 (5)
C(5)	0.01455 (6)	0.02913 (8)	0.01974 (7)	0.01156 (6)	0.00337 (5)	0.00796 (6)
C(6)	0.01380 (6)	0.02571 (7)	0.01784 (6)	0.00940 (5)	0.00455 (5)	0.00761 (6)
C(7)	0.01273 (5)	0.01779 (6)	0.01283 (5)	0.00676 (5)	0.00267 (4)	0.00435 (5)
C(8)	0.01366 (6)	0.01819 (6)	0.01335 (5)	0.00644 (5)	0.00340 (5)	0.00589 (5)
C(9)	0.01325 (6)	0.01481 (6)	0.01157 (5)	0.00544 (4)	0.00192 (4)	0.00427 (4)
C(10)	0.01602 (6)	0.01846 (6)	0.01337 (6)	0.00643 (5)	0.00177 (5)	0.00686 (5)
C(11)	0.01628 (6)	0.02381 (7)	0.01582 (6)	0.00793 (5)	0.00046 (5)	0.00866 (5)
C(12)	0.01413 (6)	0.03103 (8)	0.01731 (6)	0.00977 (6)	0.00148 (5)	0.01027 (6)
C(13)	0.01259 (6)	0.02504 (7)	0.01426 (6)	0.00780 (5)	0.00203 (5)	0.00750 (5)
C(14)	0.01209 (5)	0.01511 (6)	0.01120 (5)	0.00550 (4)	0.00147 (4)	0.00404 (4)
C(15)	0.01307 (5)	0.01327 (5)	0.01396 (6)	0.00555 (5)	0.00326 (4)	0.00459 (4)
C(16)	0.01567 (6)	0.01462 (6)	0.02189 (7)	0.00681 (5)	0.00583 (5)	0.00793 (5)
C(17)	0.01802 (6)	0.01550 (6)	0.02429 (7)	0.00851 (5)	0.00478 (5)	0.00753 (5)
C(18)	0.01699 (6)	0.01800 (6)	0.02272 (7)	0.00975 (5)	0.00407 (5)	0.00558 (5)
C(19)	0.01400 (6)	0.01773 (6)	0.02001 (6)	0.00706 (5)	0.00436 (5)	0.00481 (5)
C(20)	0.01319 (5)	0.01437 (6)	0.01600 (6)	0.00503 (5)	0.00366 (4)	0.00428 (4)
C(21)	0.01433 (5)	0.01375 (5)	0.01109 (5)	0.00550 (5)	0.00149 (4)	0.00376 (4)
C(22)	0.01903 (6)	0.01863 (6)	0.01257 (6)	0.00694 (5)	0.00124 (5)	0.00616 (5)
C(23)	0.02345 (7)	0.02416 (7)	0.01416 (6)	0.00822 (6)	−0.00242 (5)	0.00571 (5)
C(24)	0.02009 (7)	0.02221 (7)	0.01719 (7)	0.00638 (6)	−0.00408 (5)	0.00199 (5)
C(25)	0.01699 (6)	0.01685 (6)	0.01813 (6)	0.00344 (5)	−0.00130 (5)	0.00295 (5)
C(26)	0.01614 (6)	0.01471 (6)	0.01466 (6)	0.00363 (5)	0.00026 (5)	0.00493 (5)
C(27)	0.01462 (6)	0.01394 (6)	0.01101 (5)	0.00608 (4)	0.00196 (4)	0.00263 (5)
C(28)	0.01395 (5)	0.01393 (5)	0.01144 (5)	0.00572 (5)	0.00201 (4)	0.00275 (4)
C(29)	0.01672 (6)	0.01766 (6)	0.01316 (6)	0.00887 (5)	0.00241 (5)	0.00352 (5)
C(30)	0.01625 (6)	0.02225 (7)	0.01614 (6)	0.00962 (5)	0.00219 (5)	0.00473 (5)
C(31)	0.01480 (6)	0.02350 (7)	0.01713 (6)	0.00662 (5)	−0.00046 (5)	0.00255 (6)
C(32)	0.01528 (6)	0.01828 (6)	0.01547 (6)	0.00442 (5)	−0.00022 (5)	0.00065 (5)
C(33)	0.01417 (6)	0.01354 (5)	0.01288 (5)	0.00460 (5)	0.00179 (5)	0.00174 (4)
C(34)	0.01662 (6)	0.01326 (6)	0.01482 (6)	0.00576 (5)	0.00240 (5)	0.00126 (5)
C(35)	0.01616 (6)	0.01398 (6)	0.01387 (6)	0.00715 (5)	0.00337 (5)	0.00350 (5)
C(36)	0.02006 (7)	0.01815 (6)	0.01857 (6)	0.01101 (5)	0.00551 (5)	0.00499 (5)
C(37)	0.01960 (7)	0.02450 (7)	0.02100 (7)	0.01346 (6)	0.00582 (6)	0.00831 (6)
C(38)	0.01617 (6)	0.02643 (8)	0.01826 (7)	0.01034 (6)	0.00283 (5)	0.00748 (6)
C(39)	0.01502 (6)	0.02116 (7)	0.01433 (6)	0.00732 (5)	0.00154 (5)	0.00427 (5)
C(40)	0.01440 (6)	0.01465 (6)	0.01231 (5)	0.00632 (5)	0.00245 (4)	0.00373 (5)
C(41)	0.01748 (6)	0.01517 (6)	0.01172 (5)	0.00612 (5)	0.00067 (5)	0.00256 (4)
C(42)	0.02110 (7)	0.01638 (6)	0.01560 (6)	0.00666 (5)	−0.00046 (5)	0.00495 (5)
C(43)	0.02695 (8)	0.02184 (7)	0.01721 (7)	0.01166 (6)	0.00038 (6)	0.00715 (6)
C(44)	0.02836 (8)	0.02845 (9)	0.01502 (6)	0.01533 (7)	−0.00182 (6)	0.00443 (6)
C(45)	0.02454 (8)	0.02548 (8)	0.01633 (7)	0.00973 (6)	−0.00454 (6)	0.00066 (6)
C(46)	0.02077 (7)	0.01831 (7)	0.01486 (6)	0.00591 (6)	−0.00164 (5)	0.00109 (5)
C(47)	0.02039 (7)	0.01811 (7)	0.01232 (6)	0.01066 (5)	0.00343 (5)	0.00340 (5)
C(48)	0.03183 (9)	0.02425 (8)	0.01806 (7)	0.01884 (7)	0.00521 (6)	0.00351 (6)
C(49)	0.03651 (10)	0.04009 (11)	0.02405 (8)	0.02847 (10)	0.00843 (7)	0.00430 (7)
C(50)	0.02559 (9)	0.04909 (13)	0.02204 (8)	0.02273 (9)	0.00772 (7)	0.00662 (8)
C(51)	0.01851 (7)	0.03606 (10)	0.02044 (7)	0.01075 (7)	0.00541 (6)	0.00677 (7)
C(52)	0.01785 (7)	0.02166 (7)	0.01780 (6)	0.00828 (6)	0.00449 (5)	0.00470 (5)

Geometric parameters (Å, º)

S(1)—P(1)	1.9552 (1)	C(24)—H(24)	1.0830 (4)
S(2)—P(2)	1.9481 (1)	C(25)—C(26)	1.3880 (2)
P(1)—C(1)	1.8266 (2)	C(25)—H(25)	1.0830 (2)
P(1)—C(15)	1.8235 (2)	C(26)—H(26)	1.0830 (2)
P(1)—C(21)	1.8237 (2)	C(27)—C(28)	1.4237 (2)
P(2)—C(27)	1.8268 (2)	C(27)—C(40)	1.4229 (2)
P(2)—C(41)	1.8268 (2)	C(28)—C(29)	1.4364 (2)
P(2)—C(47)	1.8245 (4)	C(28)—C(33)	1.4399 (2)
C(1)—C(2)	1.4222 (2)	C(29)—C(30)	1.3696 (2)
C(1)—C(14)	1.4210 (2)	C(29)—H(29)	1.0830 (2)
C(2)—C(3)	1.4333 (2)	C(30)—C(31)	1.4229 (2)
C(2)—C(7)	1.4364 (2)	C(30)—H(30)	1.0830 (2)
C(3)—C(4)	1.3667 (2)	C(31)—C(32)	1.3665 (2)
C(3)—H(3)	1.0830 (2)	C(31)—H(31)	1.0830 (2)
C(4)—C(5)	1.4231 (4)	C(32)—C(33)	1.4290 (2)
C(4)—H(4)	1.0830 (2)	C(32)—H(32)	1.0830 (2)
C(5)—C(6)	1.3617 (4)	C(33)—C(34)	1.3979 (2)
C(5)—H(5)	1.0830 (3)	C(34)—C(35)	1.3950 (2)
C(6)—C(7)	1.4304 (2)	C(34)—H(34)	1.0830 (2)
C(6)—H(6)	1.0830 (2)	C(35)—C(36)	1.4295 (2)
C(7)—C(8)	1.3930 (2)	C(35)—C(40)	1.4385 (2)
C(8)—C(9)	1.3961 (2)	C(36)—C(37)	1.3646 (3)
C(8)—H(8)	1.0830 (2)	C(36)—H(36)	1.0830 (2)
C(9)—C(10)	1.4253 (2)	C(37)—C(38)	1.4233 (3)
C(9)—C(14)	1.4382 (2)	C(37)—H(37)	1.0830 (2)
C(10)—C(11)	1.3640 (2)	C(38)—C(39)	1.3714 (2)
C(10)—H(10)	1.0830 (2)	C(38)—H(38)	1.0830 (2)
C(11)—C(12)	1.4199 (2)	C(39)—C(40)	1.4326 (2)
C(11)—H(11)	1.0830 (2)	C(39)—H(39)	1.0830 (2)
C(12)—C(13)	1.3693 (2)	C(41)—C(42)	1.3977 (2)
C(12)—H(12)	1.0830 (2)	C(41)—C(46)	1.3961 (4)
C(13)—C(14)	1.4302 (2)	C(42)—C(43)	1.3912 (4)
C(13)—H(13)	1.0830 (2)	C(42)—H(42)	1.0830 (2)
C(15)—C(16)	1.4010 (2)	C(43)—C(44)	1.3887 (5)
C(15)—C(20)	1.3951 (2)	C(43)—H(43)	1.0830 (4)
C(16)—C(17)	1.3908 (2)	C(44)—C(45)	1.3910 (6)
C(16)—H(16)	1.0830 (2)	C(44)—H(44)	1.0830 (4)
C(17)—C(18)	1.3959 (2)	C(45)—C(46)	1.3919 (5)
C(17)—H(17)	1.0830 (2)	C(45)—H(45)	1.0830 (4)
C(18)—C(19)	1.3900 (2)	C(46)—H(46)	1.0830 (4)
C(18)—H(18)	1.0830 (2)	C(47)—C(48)	1.3938 (5)
C(19)—C(20)	1.3977 (2)	C(47)—C(52)	1.4010 (5)
C(19)—H(19)	1.0830 (2)	C(48)—C(49)	1.3937 (6)
C(20)—H(20)	1.0830 (2)	C(48)—H(48)	1.0830 (4)
C(21)—C(22)	1.3920 (2)	C(49)—C(50)	1.3865 (7)
C(21)—C(26)	1.3994 (2)	C(49)—H(49)	1.0830 (4)
C(22)—C(23)	1.3932 (2)	C(50)—C(51)	1.3942 (6)
C(22)—H(22)	1.0830 (2)	C(50)—H(50)	1.0830 (4)
C(23)—C(24)	1.3883 (4)	C(51)—C(52)	1.3889 (5)
C(23)—H(23)	1.0830 (2)	C(51)—H(51)	1.0830 (4)
C(24)—C(25)	1.3947 (4)	C(52)—H(52)	1.0830 (4)
S(1)—P(1)—C(1)	116.221 (7)	C(24)—C(25)—C(26)	119.82 (2)
S(1)—P(1)—C(15)	112.524 (6)	C(24)—C(25)—H(25)	120.32 (2)
S(1)—P(1)—C(21)	113.043 (6)	C(26)—C(25)—H(25)	119.862 (16)
C(1)—P(1)—C(15)	108.998 (7)	C(21)—C(26)—C(25)	120.189 (15)
C(1)—P(1)—C(21)	103.057 (7)	C(21)—C(26)—H(26)	120.369 (15)
C(15)—P(1)—C(21)	101.644 (7)	C(25)—C(26)—H(26)	119.336 (15)
S(2)—P(2)—C(27)	113.916 (7)	P(2)—C(27)—C(28)	120.605 (12)
S(2)—P(2)—C(41)	112.831 (7)	P(2)—C(27)—C(40)	119.759 (12)
S(2)—P(2)—C(47)	112.920 (11)	C(28)—C(27)—C(40)	119.531 (14)
C(27)—P(2)—C(41)	108.132 (8)	C(27)—C(28)—C(29)	123.988 (14)
C(27)—P(2)—C(47)	107.162 (12)	C(27)—C(28)—C(33)	119.032 (14)
C(41)—P(2)—C(47)	100.935 (11)	C(29)—C(28)—C(33)	116.819 (14)
P(1)—C(1)—C(2)	116.848 (11)	C(28)—C(29)—C(30)	121.262 (15)
P(1)—C(1)—C(14)	123.468 (11)	C(28)—C(29)—H(29)	120.393 (14)
C(2)—C(1)—C(14)	119.586 (14)	C(30)—C(29)—H(29)	118.228 (15)
C(1)—C(2)—C(3)	123.399 (14)	C(29)—C(30)—C(31)	121.083 (15)
C(1)—C(2)—C(7)	119.466 (14)	C(29)—C(30)—H(30)	119.095 (16)
C(3)—C(2)—C(7)	117.127 (14)	C(31)—C(30)—H(30)	119.811 (16)
C(2)—C(3)—C(4)	121.196 (15)	C(30)—C(31)—C(32)	119.826 (15)
C(2)—C(3)—H(3)	119.501 (14)	C(30)—C(31)—H(31)	120.011 (16)
C(4)—C(3)—H(3)	119.219 (15)	C(32)—C(31)—H(31)	120.123 (17)
C(3)—C(4)—C(5)	120.987 (19)	C(31)—C(32)—C(33)	120.522 (15)
C(3)—C(4)—H(4)	119.458 (16)	C(31)—C(32)—H(32)	122.444 (16)
C(5)—C(4)—H(4)	119.540 (19)	C(33)—C(32)—H(32)	117.007 (15)
C(4)—C(5)—C(6)	119.86 (3)	C(28)—C(33)—C(32)	120.210 (15)
C(4)—C(5)—H(5)	118.61 (3)	C(28)—C(33)—C(34)	119.811 (15)
C(6)—C(5)—H(5)	121.39 (3)	C(32)—C(33)—C(34)	119.946 (15)
C(5)—C(6)—C(7)	120.63 (2)	C(33)—C(34)—C(35)	121.258 (16)
C(5)—C(6)—H(6)	122.69 (2)	C(33)—C(34)—H(34)	119.764 (15)
C(7)—C(6)—H(6)	116.625 (15)	C(35)—C(34)—H(34)	118.838 (15)
C(2)—C(7)—C(6)	119.910 (14)	C(34)—C(35)—C(36)	120.135 (15)
C(2)—C(7)—C(8)	119.493 (14)	C(34)—C(35)—C(40)	119.703 (15)
C(6)—C(7)—C(8)	120.590 (15)	C(36)—C(35)—C(40)	120.132 (15)
C(7)—C(8)—C(9)	121.298 (16)	C(35)—C(36)—C(37)	120.661 (16)
C(7)—C(8)—H(8)	118.118 (14)	C(35)—C(36)—H(36)	117.857 (16)
C(9)—C(8)—H(8)	120.451 (14)	C(37)—C(36)—H(36)	121.461 (16)
C(8)—C(9)—C(10)	119.796 (14)	C(36)—C(37)—C(38)	119.674 (15)
C(8)—C(9)—C(14)	120.026 (14)	C(36)—C(37)—H(37)	121.457 (18)
C(10)—C(9)—C(14)	120.160 (14)	C(38)—C(37)—H(37)	118.835 (17)
C(9)—C(10)—C(11)	121.084 (15)	C(37)—C(38)—C(39)	121.128 (16)
C(9)—C(10)—H(10)	117.636 (14)	C(37)—C(38)—H(38)	119.556 (16)
C(11)—C(10)—H(10)	121.206 (15)	C(39)—C(38)—H(38)	119.307 (18)
C(10)—C(11)—C(12)	119.183 (14)	C(38)—C(39)—C(40)	121.214 (16)
C(10)—C(11)—H(11)	121.255 (16)	C(38)—C(39)—H(39)	119.530 (16)
C(12)—C(11)—H(11)	119.456 (16)	C(40)—C(39)—H(39)	119.034 (15)
C(11)—C(12)—C(13)	121.435 (15)	C(27)—C(40)—C(35)	119.306 (14)
C(11)—C(12)—H(12)	118.688 (15)	C(27)—C(40)—C(39)	123.574 (15)
C(13)—C(12)—H(12)	119.818 (16)	C(35)—C(40)—C(39)	116.975 (14)
C(12)—C(13)—C(14)	121.316 (15)	P(2)—C(41)—C(42)	121.867 (13)
C(12)—C(13)—H(13)	119.798 (15)	P(2)—C(41)—C(46)	118.492 (18)
C(14)—C(13)—H(13)	118.696 (14)	C(42)—C(41)—C(46)	119.47 (2)
C(1)—C(14)—C(9)	118.927 (14)	C(41)—C(42)—C(43)	119.95 (2)
C(1)—C(14)—C(13)	124.213 (14)	C(41)—C(42)—H(42)	121.652 (15)
C(9)—C(14)—C(13)	116.776 (14)	C(43)—C(42)—H(42)	118.40 (2)
P(1)—C(15)—C(16)	120.801 (12)	C(42)—C(43)—C(44)	120.43 (3)
P(1)—C(15)—C(20)	119.383 (12)	C(42)—C(43)—H(43)	118.93 (3)
C(16)—C(15)—C(20)	119.742 (15)	C(44)—C(43)—H(43)	120.64 (3)
C(15)—C(16)—C(17)	120.132 (15)	C(43)—C(44)—C(45)	119.81 (3)
C(15)—C(16)—H(16)	120.681 (15)	C(43)—C(44)—H(44)	119.66 (4)
C(17)—C(16)—H(16)	119.171 (15)	C(45)—C(44)—H(44)	120.53 (3)
C(16)—C(17)—C(18)	120.010 (15)	C(44)—C(45)—C(46)	120.08 (3)
C(16)—C(17)—H(17)	119.563 (15)	C(44)—C(45)—H(45)	120.52 (3)
C(18)—C(17)—H(17)	120.427 (15)	C(46)—C(45)—H(45)	119.40 (4)
C(17)—C(18)—C(19)	120.007 (14)	C(41)—C(46)—C(45)	120.24 (3)
C(17)—C(18)—H(18)	119.611 (15)	C(41)—C(46)—H(46)	118.83 (3)
C(19)—C(18)—H(18)	120.374 (15)	C(45)—C(46)—H(46)	120.93 (3)
C(18)—C(19)—C(20)	120.202 (14)	P(2)—C(47)—C(48)	118.50 (3)
C(18)—C(19)—H(19)	120.249 (14)	P(2)—C(47)—C(52)	121.89 (3)
C(20)—C(19)—H(19)	119.549 (15)	C(48)—C(47)—C(52)	119.58 (4)
C(15)—C(20)—C(19)	119.891 (15)	C(47)—C(48)—C(49)	120.09 (4)
C(15)—C(20)—H(20)	119.616 (14)	C(47)—C(48)—H(48)	119.08 (4)
C(19)—C(20)—H(20)	120.492 (15)	C(49)—C(48)—H(48)	120.83 (4)
P(1)—C(21)—C(22)	119.096 (12)	C(48)—C(49)—C(50)	120.35 (4)
P(1)—C(21)—C(26)	121.184 (12)	C(48)—C(49)—H(49)	119.14 (5)
C(22)—C(21)—C(26)	119.707 (16)	C(50)—C(49)—H(49)	120.50 (4)
C(21)—C(22)—C(23)	120.020 (16)	C(49)—C(50)—C(51)	119.66 (4)
C(21)—C(22)—H(22)	118.942 (15)	C(49)—C(50)—H(50)	120.75 (4)
C(23)—C(22)—H(22)	120.997 (15)	C(51)—C(50)—H(50)	119.60 (4)
C(22)—C(23)—C(24)	120.067 (19)	C(50)—C(51)—C(52)	120.45 (4)
C(22)—C(23)—H(23)	119.773 (17)	C(50)—C(51)—H(51)	120.37 (4)
C(24)—C(23)—H(23)	120.15 (2)	C(52)—C(51)—H(51)	119.18 (4)
C(23)—C(24)—C(25)	120.17 (3)	C(47)—C(52)—C(51)	119.87 (4)
C(23)—C(24)—H(24)	120.27 (3)	C(47)—C(52)—H(52)	120.98 (3)
C(25)—C(24)—H(24)	119.56 (3)	C(51)—C(52)—H(52)	119.10 (4)