(R,R)-(–)-trans-1,4-Dioxa­spiro­[4,4]­nonane-2,3-diyl­bis­(di­phenyl­methanol)–N-allyl-N-propyl-3-oxo­cyclo­hexene-1-carbox­amide (2/1)

Ohba, S.; Miyamoto, H.

doi:10.1107/S1600536804000145

(R,R)-(–)-trans-1,4-Dioxaspiro[4,4]nonane-2,3-diylbis(diphenylmethanol)–N-allyl-N-propyl-3-oxocyclohexene-1-carboxamide (2/1)

In the title inclusion compound, 2C₃₃H₃₂O₄·C₁₃H₁₉NO₂, there are two independent host–guest–host assemblies connected by O—H

O hydrogen bonds.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804000145/su6066sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536804000145/su6066Isup2.hkl Contains datablock I

CCDC reference: 234871

checkCIF report

Key indicators

Single-crystal X-ray study
T = 248 K
Mean (C-C) = 0.013 Å
R factor = 0.077
wR factor = 0.222
Data-to-parameter ratio = 7.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.81

Author Response: see publ_section_exptl_refinement.

PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      60.00 Deg.

Author Response: see publ_section_exptl_refinement.

PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..... =         12

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....        C56

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....        C34

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....        C38

Author Response: see publ_section_exptl_refinement.


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.66 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.34 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.06 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.43 Ratio
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C55

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C78

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....       C122

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....       C145

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C25

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C44

Author Response: see publ_section_exptl_refinement.

PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C54
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C57
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C31
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C39
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         13

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.68 mm

Author Response: The X-ray beam was generated by rotating anode with a normal filament, and monochromated by a graphite plate. The diameter of the collimator used was 1.0 mm. I think that the homogenious region of the X-ray beam is 0.8 mm phai. The longest dimension of the needle crystal of 0.68x0.30x0.20 mm is 0.77 mm.

PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.02
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced ..........          ?

Author Response: This is a deficiency in the WinAFC Diffractometer Control Software (Rigaku, 1999).

PLAT156_ALERT_4_C Axial System Input Cell not Standard ...........          ?

Author Response: This is a deficiency in the WinAFC Diffractometer Control Software (Rigaku, 1999).

PLAT213_ALERT_2_C Atom C56     has ADP max/min Ratio .............       3.50 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.20 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C79    -   C80      =       5.03 su
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C79

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C107

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C132

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C146

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C173

Author Response: see publ_section_exptl_refinement.

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C46

Author Response: see publ_section_exptl_refinement.

PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C53
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C76
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C142
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C23
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C29
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C33
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N22
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C36
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C42
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C47
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C37    -   C38      =       1.41 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              C33 H32 O4

Author Response: The positions of the molecules are selected to form assemblies of host...guest...host in an asymmetric unit.

PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3
              C33 H32 O4

Author Response: The positions of the molecules are selected to form assemblies of host...guest...host in an asymmetric unit.


Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           75.00
           From the CIF: _reflns_number_total              11148
           Count of symmetry unique reflns        13780
           Completeness (_total/calc)             80.90%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

   6 ALERT level A = In general: serious problem
  15 ALERT level B = Potentially serious problem
  29 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

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

Computing details top

Data collection: WinAFC Diffractometer Control Software (Rigaku, 1999); cell refinement: WinAFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: DIRDIF (Beurskens et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I) top

Crystal data top

2C₃₃H₃₂O₄·C₁₃H₁₉NO₂	Z = 2
M_r = 1206.53	F(000) = 1288
Triclinic, P1	D_x = 1.197 Mg m⁻³
a = 34.738 (4) Å	Cu Kα radiation, λ = 1.5418 Å
b = 9.5934 (12) Å	Cell parameters from 25 reflections
c = 10.0715 (19) Å	θ = 25.1–29.1°
α = 90.278 (12)°	µ = 0.62 mm⁻¹
β = 93.993 (11)°	T = 248 K
γ = 90.021 (10)°	Prism, colourless
V = 3348.2 (9) Å³	0.68 × 0.30 × 0.20 mm

Data collection top

Rigaku AFC-7R diffractometer	R_int = 0.094
ω–2θ scans	θ_max = 75.0°
Absorption correction: integration (Coppens et al., 1965)	h = −43→43
T_min = 0.773, T_max = 0.889	k = −12→12
11840 measured reflections	l = 0→12
11148 independent reflections	3 standard reflections every 150 reflections
9004 reflections with I > 2σ(I)	intensity decay: 12%

Refinement top

Refinement on F²	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.077	w = 1/[σ²(F_o²) + (0.1612P)² + 0.6312P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.222	(Δ/σ)_max = 0.044
S = 1.04	Δρ_max = 0.38 e Å⁻³
11148 reflections	Δρ_min = −0.43 e Å⁻³
1588 parameters

Special details top

Refinement. Refinement using reflections with F² > 0.0 σ(F²). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F² > 2.0 σ(F²) is used only for calculating R-factor (gt).

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

	x	y	z	U_iso*/U_eq
O1	0.4040 (2)	0.9585 (9)	0.754 (1)	0.146 (3)
O2	0.2888 (2)	0.5672 (9)	0.8128 (8)	0.127 (2)
O3	0.7953 (2)	−0.1439 (9)	0.101 (1)	0.156 (3)
O4	0.9092 (2)	0.2477 (10)	0.2242 (7)	0.129 (2)
O5	0.4660 (2)	1.1214 (5)	0.7048 (6)	0.0717 (9)
O6	0.4451 (2)	1.3360 (6)	0.5485 (7)	0.096 (1)
O7	0.5282 (2)	0.9985 (5)	0.4505 (6)	0.0747 (10)
O8	0.5137 (2)	1.1920 (6)	0.3287 (6)	0.079 (1)
O9	0.2347 (1)	0.5927 (5)	0.6087 (5)	0.0646 (8)
O10	0.2582 (2)	0.7662 (5)	0.4275 (6)	0.0721 (9)
O11	0.1566 (2)	0.8387 (5)	0.6544 (6)	0.0663 (9)
O12	0.1684 (2)	0.9593 (5)	0.4689 (6)	0.0697 (9)
O13	0.7338 (2)	−0.3079 (6)	0.0245 (6)	0.076 (1)
O14	0.7527 (2)	−0.5270 (6)	−0.1231 (7)	0.102 (2)
O15	0.6675 (2)	−0.1936 (5)	−0.2509 (6)	0.0746 (10)
O16	0.6815 (2)	−0.3857 (6)	−0.3699 (6)	0.079 (1)
O17	0.9633 (1)	0.2193 (5)	0.0447 (5)	0.0657 (8)
O18	0.9394 (2)	0.0456 (5)	−0.1474 (6)	0.0728 (10)
O19	1.0417 (1)	−0.0254 (5)	0.1252 (5)	0.0651 (8)
O20	1.0296 (2)	−0.1477 (5)	−0.0653 (5)	0.0683 (9)
N21	0.3381 (3)	0.502 (1)	0.9451 (10)	0.133 (3)
N22	0.8592 (3)	0.315 (1)	0.3293 (10)	0.129 (3)
C23	0.3880 (3)	0.852 (1)	0.713 (1)	0.116 (3)
C24	0.3912 (4)	0.801 (1)	0.573 (1)	0.142 (4)
C25	0.3619 (5)	0.705 (2)	0.520 (1)	0.170 (6)
C26	0.3494 (4)	0.598 (1)	0.616 (1)	0.123 (3)
C27	0.3492 (3)	0.646 (1)	0.7530 (9)	0.104 (2)
C28	0.3649 (3)	0.771 (1)	0.795 (1)	0.110 (3)
C29	0.3236 (3)	0.5700 (10)	0.8401 (9)	0.099 (2)
C30	0.3132 (4)	0.426 (2)	1.031 (2)	0.15183 (5)*
C31	0.3062 (5)	0.520 (2)	1.146 (2)	0.16919 (6)*
C32	0.2986 (8)	0.428 (3)	1.261 (2)	0.2514 (1)*
C33	0.3806 (5)	0.491 (2)	0.970 (2)	0.18945 (8)*
C34	0.3962 (6)	0.365 (3)	0.904 (3)	0.30420 (9)*
C35	0.4309 (7)	0.321 (3)	0.938 (3)	0.30420 (9)*
C36	0.8116 (3)	−0.039 (1)	0.068 (1)	0.119 (3)
C37	0.8098 (5)	0.011 (2)	−0.069 (2)	0.163 (5)
C38	0.8350 (6)	0.117 (2)	−0.106 (2)	0.203 (8)
C39	0.8504 (3)	0.216 (1)	−0.007 (1)	0.115 (3)
C40	0.8490 (3)	0.170 (1)	0.133 (1)	0.109 (3)
C41	0.8332 (3)	0.050 (1)	0.166 (1)	0.112 (3)
C42	0.8749 (3)	0.2465 (9)	0.2344 (9)	0.095 (2)
C43	0.8173 (6)	0.322 (2)	0.340 (2)	0.20480 (9)*
C44	0.7948 (6)	0.441 (3)	0.276 (3)	0.30420 (9)*
C45	0.811 (1)	0.521 (3)	0.192 (3)	0.30420 (9)*
C46	0.8831 (5)	0.393 (2)	0.432 (2)	0.17035 (6)*
C47	0.8919 (5)	0.298 (2)	0.555 (2)	0.16699 (6)*
C48	0.9031 (7)	0.383 (3)	0.671 (2)	0.21579 (10)*
C49	0.4997 (2)	1.0500 (7)	0.6591 (7)	0.066 (1)
C50	0.4961 (2)	1.0637 (7)	0.5050 (7)	0.066 (1)
C51	0.4968 (2)	1.2145 (7)	0.4501 (7)	0.067 (1)
C52	0.4575 (2)	1.2931 (7)	0.4248 (8)	0.078 (2)
C53	0.5421 (2)	1.0840 (7)	0.3492 (8)	0.081 (2)
C54	0.5816 (3)	1.146 (1)	0.392 (1)	0.124 (3)
C55	0.5981 (6)	1.175 (2)	0.267 (3)	0.23 (1)
C56	0.5830 (9)	1.075 (2)	0.169 (2)	0.24 (1)
C57	0.5464 (4)	1.007 (1)	0.2230 (10)	0.122 (3)
C58	0.4981 (2)	0.8983 (7)	0.7063 (7)	0.068 (1)
C59	0.4962 (3)	0.8782 (8)	0.8427 (8)	0.088 (2)
C60	0.4926 (3)	0.7448 (9)	0.8943 (9)	0.104 (2)
C61	0.4914 (3)	0.6315 (9)	0.8112 (10)	0.103 (2)
C62	0.4928 (3)	0.6487 (8)	0.6765 (9)	0.094 (2)
C63	0.4965 (2)	0.7839 (8)	0.6243 (8)	0.082 (2)
C64	0.5358 (2)	1.1213 (7)	0.7213 (7)	0.066 (1)
C65	0.5712 (2)	1.0534 (7)	0.7255 (8)	0.074 (1)
C66	0.6042 (2)	1.1195 (9)	0.7816 (9)	0.089 (2)
C67	0.6023 (2)	1.2504 (10)	0.8307 (9)	0.098 (2)
C68	0.5680 (3)	1.3198 (8)	0.8252 (9)	0.093 (2)
C69	0.5342 (2)	1.2568 (7)	0.7710 (8)	0.078 (2)
C70	0.4630 (2)	1.4319 (7)	0.3519 (7)	0.073 (1)
C71	0.4300 (2)	1.5110 (9)	0.3202 (9)	0.093 (2)
C72	0.4324 (3)	1.6458 (9)	0.2715 (10)	0.104 (2)
C73	0.4677 (3)	1.7031 (9)	0.2515 (8)	0.095 (2)
C74	0.5009 (3)	1.6266 (9)	0.2833 (9)	0.097 (2)
C75	0.4986 (2)	1.4928 (8)	0.3311 (8)	0.087 (2)
C76	0.4266 (2)	1.1983 (7)	0.3502 (7)	0.108 (3)
C77	0.3929 (2)	1.168 (1)	0.4086 (7)	0.158 (5)
C78	0.3650 (2)	1.087 (1)	0.341 (1)	0.24 (1)
C79	0.3711 (3)	1.034 (1)	0.217 (1)	0.23 (1)
C80	0.4053 (3)	1.062 (1)	0.1599 (9)	0.177 (7)
C81	0.4325 (2)	1.148 (1)	0.2246 (8)	0.139 (4)
C82	0.1971 (2)	0.6345 (6)	0.6470 (6)	0.059 (1)
C83	0.1938 (2)	0.7907 (6)	0.6200 (7)	0.059 (1)
C84	0.1948 (2)	0.8440 (6)	0.4752 (7)	0.060 (1)
C85	0.2344 (2)	0.8878 (6)	0.4270 (7)	0.063 (1)
C86	0.1491 (2)	0.9689 (6)	0.5888 (7)	0.062 (1)
C87	0.1628 (2)	1.0904 (7)	0.6746 (8)	0.076 (1)
C88	0.1306 (3)	1.1087 (10)	0.7674 (9)	0.101 (2)
C89	0.0945 (3)	1.067 (1)	0.6900 (10)	0.104 (2)
C90	0.1056 (2)	0.9882 (8)	0.5651 (8)	0.082 (2)
C91	0.1953 (2)	0.5978 (6)	0.7938 (6)	0.0634
C92	0.1983 (2)	0.4576 (7)	0.8277 (7)	0.0751
C93	0.1997 (2)	0.4193 (8)	0.9632 (8)	0.0849
C94	0.1979 (2)	0.5181 (9)	1.0579 (7)	0.0894
C95	0.1935 (3)	0.6574 (9)	1.0239 (8)	0.0895
C96	0.1925 (2)	0.6960 (7)	0.8928 (7)	0.0746
C97	0.1669 (2)	0.5491 (6)	0.5629 (7)	0.0650
C98	0.1284 (2)	0.5490 (7)	0.5981 (7)	0.0758
C99	0.1012 (2)	0.4672 (9)	0.5264 (8)	0.0926
C100	0.1106 (3)	0.3875 (8)	0.4236 (9)	0.0975
C101	0.1491 (3)	0.3869 (9)	0.3875 (8)	0.0974
C102	0.1765 (2)	0.4680 (7)	0.4556 (7)	0.0800
C103	0.2317 (2)	0.9383 (7)	0.2824 (7)	0.0715
C104	0.1996 (2)	0.9968 (8)	0.2171 (8)	0.0824
C105	0.2004 (3)	1.0422 (9)	0.0873 (8)	0.0951
C106	0.2321 (3)	1.0286 (10)	0.0190 (8)	0.1010
C107	0.2646 (3)	0.965 (1)	0.0805 (9)	0.1267
C108	0.2647 (3)	0.921 (1)	0.2116 (8)	0.0997
C109	0.2533 (2)	1.0027 (6)	0.5166 (7)	0.0612
C110	0.2452 (2)	1.1415 (7)	0.4984 (8)	0.0752
C111	0.2617 (3)	1.2424 (8)	0.5801 (10)	0.093 (2)
C112	0.2877 (3)	1.2043 (9)	0.6863 (9)	0.096 (2)
C113	0.2954 (3)	1.0660 (9)	0.7076 (9)	0.093 (2)
C114	0.2797 (2)	0.9652 (7)	0.6231 (8)	0.078 (1)
C115	0.6991 (2)	−0.2389 (6)	−0.0342 (7)	0.065 (1)
C116	0.7008 (2)	−0.2568 (7)	−0.1854 (7)	0.067 (1)
C117	0.7004 (2)	−0.4080 (7)	−0.2412 (7)	0.070 (1)
C118	0.7387 (2)	−0.4853 (8)	−0.2540 (9)	0.085 (2)
C119	0.6522 (2)	−0.2822 (7)	−0.3554 (7)	0.075 (1)
C120	0.6143 (2)	−0.3518 (8)	−0.3291 (9)	0.090 (2)
C121	0.5971 (3)	−0.395 (1)	−0.463 (1)	0.122 (3)
C122	0.6081 (5)	−0.279 (1)	−0.549 (1)	0.161 (5)
C123	0.6449 (3)	−0.2063 (10)	−0.4849 (9)	0.104 (2)
C124	0.6647 (2)	−0.3134 (7)	0.0179 (7)	0.070 (1)
C125	0.6678 (3)	−0.4413 (8)	0.079 (1)	0.098 (2)
C126	0.6355 (3)	−0.5081 (9)	0.124 (1)	0.121 (3)
C127	0.6002 (3)	−0.448 (1)	0.106 (1)	0.114 (3)
C128	0.5955 (2)	−0.321 (1)	0.0453 (9)	0.100 (2)
C129	0.6283 (2)	−0.2523 (8)	0.0012 (8)	0.083 (2)
C130	0.7006 (2)	−0.0887 (7)	0.0137 (7)	0.069 (1)
C131	0.7008 (3)	−0.0624 (8)	0.1503 (8)	0.092 (2)
C132	0.7047 (4)	0.0704 (10)	0.2000 (10)	0.115 (3)
C133	0.7084 (3)	0.1822 (8)	0.116 (1)	0.103 (2)
C134	0.7081 (3)	0.1593 (8)	−0.0167 (9)	0.090 (2)
C135	0.7044 (2)	0.0255 (7)	−0.0693 (8)	0.076 (1)
C136	0.7333 (2)	−0.6247 (7)	−0.3277 (8)	0.077 (1)
C137	0.7658 (3)	−0.7066 (9)	−0.3430 (10)	0.097 (2)
C138	0.7625 (3)	−0.8409 (9)	−0.3943 (10)	0.101 (2)
C139	0.7275 (3)	−0.8982 (9)	−0.4292 (9)	0.098 (2)
C140	0.6946 (3)	−0.8200 (9)	−0.4142 (9)	0.096 (2)
C141	0.6973 (2)	−0.6856 (9)	−0.3658 (9)	0.090 (2)
C142	0.7690 (2)	−0.3923 (8)	−0.3168 (7)	0.125 (4)
C143	0.8031 (2)	−0.358 (1)	−0.2456 (8)	0.167 (6)
C144	0.8300 (2)	−0.276 (1)	−0.303 (1)	0.23 (1)
C145	0.8219 (3)	−0.222 (1)	−0.428 (1)	0.28 (2)
C146	0.7882 (3)	−0.259 (2)	−0.501 (1)	0.25 (1)
C147	0.7619 (2)	−0.345 (1)	−0.4452 (8)	0.179 (7)
C148	1.0014 (2)	0.1806 (6)	0.1004 (7)	0.058 (1)
C149	1.0043 (2)	0.0203 (6)	0.0740 (6)	0.059 (1)
C150	1.0033 (2)	−0.0304 (6)	−0.0716 (7)	0.060 (1)
C151	0.9634 (2)	−0.0756 (6)	−0.1377 (7)	0.059 (1)
C152	1.0492 (2)	−0.1541 (6)	0.0648 (7)	0.061 (1)
C153	1.0352 (2)	−0.2784 (7)	0.1444 (7)	0.073 (1)
C154	1.0677 (3)	−0.2947 (10)	0.2509 (9)	0.101 (2)
C155	1.1035 (2)	−0.256 (1)	0.1899 (9)	0.100 (2)
C156	1.0927 (2)	−0.1760 (8)	0.0598 (8)	0.078 (2)
C157	1.0314 (2)	0.2634 (6)	0.0326 (7)	0.061 (1)
C158	1.0695 (2)	0.2651 (7)	0.0828 (7)	0.074 (1)
C159	1.0971 (2)	0.3462 (9)	0.0268 (9)	0.091 (2)
C160	1.0865 (3)	0.4275 (8)	−0.0861 (9)	0.096 (2)
C161	1.0496 (3)	0.4252 (8)	−0.1363 (8)	0.093 (2)
C162	1.0212 (2)	0.3444 (7)	−0.0814 (7)	0.077 (1)
C163	1.0029 (2)	0.2167 (6)	0.2478 (6)	0.060 (1)
C164	1.0003 (2)	0.3555 (7)	0.2837 (7)	0.071 (1)
C165	0.9985 (2)	0.3948 (8)	0.4148 (8)	0.082 (2)
C166	1.0002 (3)	0.2942 (9)	0.5134 (8)	0.090 (2)
C167	1.0038 (3)	0.1555 (8)	0.4797 (7)	0.088 (2)
C168	1.0054 (2)	0.1171 (7)	0.3483 (7)	0.078 (2)
C169	0.9660 (2)	−0.1261 (7)	−0.2804 (7)	0.065 (1)
C170	0.9984 (2)	−0.1839 (7)	−0.3325 (8)	0.080 (2)
C171	0.9980 (3)	−0.2274 (8)	−0.4622 (8)	0.090 (2)
C172	0.9653 (3)	−0.219 (1)	−0.5456 (8)	0.106 (3)
C173	0.9326 (3)	−0.161 (1)	−0.4973 (9)	0.118 (3)
C174	0.9327 (2)	−0.114 (1)	−0.3682 (8)	0.098 (2)
C175	0.9447 (2)	−0.1879 (6)	−0.0567 (7)	0.061 (1)
C176	0.9530 (2)	−0.3291 (6)	−0.0718 (8)	0.074 (1)
C177	0.9361 (3)	−0.4301 (7)	0.0021 (10)	0.091 (2)
C178	0.9116 (3)	−0.3915 (9)	0.0973 (10)	0.098 (2)
C179	0.9028 (3)	−0.2540 (9)	0.1124 (9)	0.091 (2)
C180	0.9188 (2)	−0.1513 (7)	0.0381 (8)	0.077 (1)
H1	0.4475	1.0680	0.7005	0.0717*
H2	0.4472	1.2711	0.6012	0.0962*
H3	0.2510	0.6115	0.6689	0.0646*
H4	0.2526	0.7144	0.4878	0.0721*
H5	0.7507	−0.2495	0.0422	0.0764*
H6	0.7489	−0.4644	−0.0699	0.1024*
H7	0.9486	0.2259	0.1047	0.0657*
H8	0.9486	0.1063	−0.0971	0.0728*
H9	0.3904	0.8803	0.5163	0.1695*
H10	0.4154	0.7558	0.5694	0.1695*
H11	0.3398	0.7581	0.4901	0.2035*
H12	0.3717	0.6578	0.4463	0.2035*
H13	0.3240	0.5684	0.5875	0.1474*
H14	0.3665	0.5205	0.6136	0.1474*
H15	0.3602	0.8051	0.8808	0.1323*
H16	0.8359	0.2996	−0.0170	0.1386*
H17	0.8765	0.2335	−0.0226	0.1386*
H18	0.8214	0.1691	−0.1743	0.2433*
H19	0.8565	0.0720	−0.1417	0.2433*
H20	0.7843	0.0437	−0.0886	0.1958*
H21	0.8143	−0.0681	−0.1234	0.1958*
H22	0.8359	0.0211	0.2559	0.1350*
H23	0.4730	1.0188	0.4709	0.0788*
H24	0.5137	1.2696	0.5068	0.0804*
H25	0.5790	1.2286	0.4426	0.1487*
H26	0.5969	1.0805	0.4429	0.1487*
H27	0.5913	1.2664	0.2387	0.2718*
H28	0.6254	1.1671	0.2777	0.2718*
H29	0.5763	1.1202	0.0875	0.2909*
H30	0.6018	1.0051	0.1562	0.2909*
H31	0.5244	1.0192	0.1623	0.1468*
H32	0.5501	0.9099	0.2388	0.1468*
H33	0.4973	0.9563	0.9009	0.1058*
H34	0.4911	0.7325	0.9872	0.1251*
H35	0.4895	0.5405	0.8468	0.1239*
H36	0.4913	0.5700	0.6186	0.1128*
H37	0.4978	0.7957	0.5310	0.0981*
H38	0.5728	0.9619	0.6899	0.0884*
H39	0.6282	1.0721	0.7853	0.1073*
H40	0.6249	1.2943	0.8690	0.1172*
H41	0.5671	1.4123	0.8586	0.1113*
H42	0.5103	1.3057	0.7680	0.0940*
H43	0.4053	1.4720	0.3321	0.1122*
H44	0.4095	1.6984	0.2519	0.1240*
H45	0.4693	1.7944	0.2161	0.1142*
H46	0.5254	1.6668	0.2719	0.1169*
H47	0.5216	1.4410	0.3500	0.1042*
H48	0.3888	1.2021	0.4950	0.1888*
H49	0.3415	1.0667	0.3808	0.2873*
H50	0.3518	0.9794	0.1699	0.2718*
H51	0.4102	1.0216	0.0762	0.2136*
H52	0.4551	1.1726	0.1826	0.1670*
H53	0.2131	0.8380	0.6742	0.0710*
H54	0.1844	0.7730	0.4169	0.0725*
H55	0.1865	1.0699	0.7228	0.0911*
H56	0.1656	1.1716	0.6224	0.0911*
H57	0.1349	1.0510	0.8432	0.1217*
H58	0.1290	1.2033	0.7947	0.1217*
H59	0.0797	1.0075	0.7421	0.1246*
H60	0.0798	1.1470	0.6648	0.1246*
H61	0.0928	0.9008	0.5567	0.0986*
H62	0.0995	1.0417	0.4871	0.0986*
H63	0.1994	0.3883	0.7602	0.0901*
H64	0.2018	0.3239	0.9873	0.1019*
H65	0.1997	0.4922	1.1488	0.1072*
H66	0.1912	0.7260	1.0911	0.1074*
H67	0.1899	0.7917	0.8698	0.0895*
H68	0.1210	0.6045	0.6703	0.0909*
H69	0.0752	0.4676	0.5506	0.1111*
H70	0.0916	0.3322	0.3758	0.1170*
H71	0.1561	0.3300	0.3155	0.1169*
H72	0.2022	0.4686	0.4290	0.0960*
H73	0.1766	1.0062	0.2618	0.0989*
H74	0.1780	1.0840	0.0451	0.1141*
H75	0.2322	1.0618	−0.0698	0.1212*
H76	0.2868	0.9519	0.0323	0.1520*
H77	0.2871	0.8791	0.2531	0.1197*
H78	0.2275	1.1684	0.4267	0.0903*
H79	0.2556	1.3378	0.5649	0.1110*
H80	0.2998	1.2734	0.7425	0.1148*
H81	0.3119	1.0392	0.7822	0.1116*
H82	0.2866	0.8702	0.6363	0.0932*
H83	0.7231	−0.2106	−0.2123	0.0803*
H84	0.6842	−0.4636	−0.1907	0.0836*
H85	0.5977	−0.2882	−0.2882	0.1080*
H86	0.6186	−0.4309	−0.2737	0.1080*
H87	0.5698	−0.4030	−0.4635	0.1470*
H88	0.6076	−0.4806	−0.4908	0.1470*
H89	0.5876	−0.2137	−0.5580	0.1931*
H90	0.6132	−0.3148	−0.6340	0.1931*
H91	0.6403	−0.1101	−0.4704	0.1246*
H92	0.6659	−0.2169	−0.5395	0.1246*
H93	0.6923	−0.4849	0.0902	0.1172*
H94	0.6383	−0.5958	0.1669	0.1449*
H95	0.5783	−0.4941	0.1367	0.1367*
H96	0.5706	−0.2805	0.0323	0.1203*
H97	0.6254	−0.1637	−0.0400	0.1001*
H98	0.6981	−0.1380	0.2095	0.1102*
H99	0.7049	0.0857	0.2932	0.1377*
H100	0.7111	0.2740	0.1507	0.1238*
H101	0.7103	0.2360	−0.0750	0.1086*
H102	0.7045	0.0116	−0.1629	0.0915*
H103	0.7906	−0.6698	−0.3180	0.1159*
H104	0.7852	−0.8938	−0.4053	0.1212*
H105	0.7255	−0.9906	−0.4636	0.1176*
H106	0.6699	−0.8594	−0.4377	0.1146*
H107	0.6743	−0.6331	−0.3579	0.1077*
H108	0.8080	−0.3907	−0.1571	0.2009*
H109	0.8541	−0.2569	−0.2557	0.2790*
H110	0.8396	−0.1595	−0.4649	0.3381*
H111	0.7832	−0.2249	−0.5887	0.2999*
H112	0.7388	−0.3709	−0.4954	0.2135*
H113	0.9849	−0.0269	0.1187	0.0705*
H114	1.0136	0.0406	−0.1242	0.0721*
H115	1.0115	−0.2581	0.1820	0.0882*
H116	1.0322	−0.3598	0.0904	0.0882*
H117	1.0637	−0.2350	0.3240	0.1210*
H118	1.0691	−0.3885	0.2802	0.1210*
H119	1.1188	−0.1978	0.2492	0.1195*
H120	1.1176	−0.3373	0.1705	0.1195*
H121	1.0983	−0.2298	−0.0160	0.0940*
H122	1.1059	−0.0894	0.0583	0.0940*
H123	1.0769	0.2091	0.1576	0.0891*
H124	1.1229	0.3471	0.0641	0.1095*
H125	1.1050	0.4831	−0.1262	0.1150*
H126	1.0425	0.4806	−0.2122	0.1112*
H127	0.9955	0.3439	−0.1203	0.0923*
H128	0.9996	0.4250	0.2165	0.0851*
H129	0.9960	0.4905	0.4375	0.0987*
H130	0.9989	0.3207	0.6039	0.1077*
H131	1.0052	0.0865	0.5470	0.1054*
H132	1.0082	0.0215	0.3258	0.0932*
H133	1.0214	−0.1933	−0.2768	0.0955*
H134	1.0209	−0.2643	−0.4952	0.1075*
H135	0.9650	−0.2522	−0.6348	0.1274*
H136	0.9096	−0.1541	−0.5543	0.1410*
H137	0.9101	−0.0718	−0.3378	0.1180*
H138	0.9707	−0.3565	−0.1348	0.0886*
H139	0.9414	−0.5259	−0.0128	0.1094*
H140	0.9009	−0.4598	0.1518	0.1177*
H141	0.8851	−0.2282	0.1759	0.1098*
H142	0.9122	−0.0564	0.0511	0.0923*
H143	0.2894	0.4031	0.9835	0.1824*
H144	0.3256	0.3430	1.0623	0.1824*
H145	0.3282	0.5763	1.1668	0.2030*
H146	0.2845	0.5778	1.1237	0.2030*
H147	0.2931	0.4843	1.3351	0.3009*
H148	0.2770	0.3696	1.2372	0.3009*
H149	0.3205	0.3722	1.2830	0.3009*
H150	0.3923	0.5717	0.9360	0.2273*
H151	0.3867	0.4855	1.0632	0.2273*
H152	0.3809	0.3158	0.8378	0.3640*
H153	0.4465	0.3704	1.0052	0.3640*
H154	0.4411	0.2415	0.8971	0.3640*
H155	0.9066	0.4198	0.3969	0.2043*
H156	0.8695	0.4732	0.4578	0.2043*
H157	0.8694	0.2462	0.5713	0.2007*
H158	0.9122	0.2363	0.5378	0.2007*
H159	0.9092	0.3250	0.7448	0.2607*
H160	0.9250	0.4377	0.6530	0.2607*
H161	0.8824	0.4436	0.6894	0.2607*
H162	0.8066	0.2386	0.3018	0.2462*
H163	0.8132	0.3249	0.4321	0.2462*
H164	0.7689	0.4566	0.2976	0.3640*
H165	0.8365	0.5051	0.1712	0.3640*
H166	0.7964	0.5962	0.1522	0.3640*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.117 (5)	0.116 (5)	0.209 (8)	−0.033 (4)	0.047 (5)	0.009 (5)
O2	0.089 (4)	0.186 (7)	0.105 (4)	−0.028 (4)	−0.005 (3)	0.027 (4)
O3	0.108 (5)	0.128 (6)	0.224 (9)	−0.032 (4)	−0.049 (5)	0.026 (5)
O4	0.081 (4)	0.198 (7)	0.108 (4)	−0.024 (4)	0.012 (3)	−0.004 (4)
O5	0.068 (2)	0.069 (2)	0.079 (2)	−0.006 (2)	0.011 (2)	0.001 (2)
O6	0.089 (3)	0.095 (3)	0.108 (4)	0.014 (2)	0.029 (3)	0.034 (3)
O7	0.086 (3)	0.074 (2)	0.066 (2)	0.004 (2)	0.019 (2)	0.009 (2)
O8	0.093 (3)	0.079 (3)	0.066 (2)	0.002 (2)	0.016 (2)	0.012 (2)
O9	0.069 (2)	0.056 (2)	0.069 (2)	0.005 (2)	0.010 (2)	0.011 (2)
O10	0.080 (2)	0.054 (2)	0.084 (3)	0.004 (2)	0.022 (2)	0.011 (2)
O11	0.071 (2)	0.055 (2)	0.075 (2)	0.004 (2)	0.018 (2)	0.014 (2)
O12	0.073 (2)	0.062 (2)	0.075 (2)	0.009 (2)	0.013 (2)	0.016 (2)
O13	0.068 (2)	0.073 (2)	0.086 (3)	−0.001 (2)	−0.009 (2)	0.011 (2)
O14	0.087 (3)	0.087 (3)	0.130 (4)	0.017 (3)	−0.024 (3)	−0.018 (3)
O15	0.082 (2)	0.069 (2)	0.071 (2)	0.001 (2)	−0.007 (2)	0.008 (2)
O16	0.091 (3)	0.081 (3)	0.063 (2)	−0.003 (2)	0.005 (2)	0.005 (2)
O17	0.070 (2)	0.058 (2)	0.068 (2)	0.004 (2)	0.000 (2)	0.004 (2)
O18	0.080 (2)	0.053 (2)	0.083 (3)	0.003 (2)	−0.015 (2)	0.006 (2)
O19	0.067 (2)	0.054 (2)	0.073 (2)	0.001 (2)	−0.009 (2)	0.005 (2)
O20	0.073 (2)	0.065 (2)	0.066 (2)	0.007 (2)	−0.006 (2)	0.001 (2)
N21	0.128 (6)	0.144 (7)	0.122 (6)	−0.003 (5)	−0.017 (5)	0.042 (5)
N22	0.123 (6)	0.155 (7)	0.110 (5)	−0.013 (5)	0.028 (5)	−0.028 (5)
C23	0.081 (5)	0.106 (6)	0.162 (9)	−0.013 (4)	0.017 (5)	0.028 (6)
C24	0.144 (9)	0.159 (10)	0.124 (8)	−0.022 (8)	0.021 (6)	0.039 (7)
C25	0.17 (1)	0.22 (2)	0.119 (8)	−0.08 (1)	0.033 (8)	0.014 (9)
C26	0.138 (8)	0.115 (7)	0.115 (7)	−0.018 (6)	0.008 (6)	0.010 (5)
C27	0.091 (5)	0.122 (6)	0.098 (5)	−0.021 (4)	0.000 (4)	0.006 (5)
C28	0.093 (5)	0.107 (6)	0.131 (7)	−0.022 (4)	0.007 (5)	0.011 (5)
C29	0.092 (5)	0.109 (6)	0.095 (5)	−0.011 (4)	−0.014 (4)	0.011 (4)
C36	0.084 (5)	0.096 (6)	0.172 (10)	−0.017 (4)	−0.020 (5)	0.006 (6)
C37	0.15 (1)	0.21 (1)	0.127 (9)	−0.033 (10)	0.002 (8)	−0.027 (10)
C38	0.20 (2)	0.27 (2)	0.132 (10)	−0.10 (1)	−0.051 (10)	0.06 (1)
C39	0.114 (6)	0.135 (7)	0.098 (5)	−0.012 (5)	0.007 (5)	0.011 (5)
C40	0.077 (4)	0.130 (7)	0.119 (6)	−0.027 (4)	0.004 (4)	0.016 (5)
C41	0.087 (5)	0.104 (6)	0.145 (8)	−0.018 (4)	−0.004 (5)	0.014 (5)
C42	0.093 (5)	0.101 (5)	0.093 (5)	−0.014 (4)	0.016 (4)	0.010 (4)
C49	0.069 (3)	0.064 (3)	0.066 (3)	−0.002 (2)	0.008 (2)	−0.004 (2)
C50	0.073 (3)	0.066 (3)	0.058 (3)	−0.005 (2)	0.007 (2)	−0.001 (2)
C51	0.070 (3)	0.065 (3)	0.066 (3)	−0.003 (2)	0.006 (2)	0.002 (2)
C52	0.077 (4)	0.071 (3)	0.086 (4)	−0.003 (3)	−0.002 (3)	0.013 (3)
C53	0.087 (4)	0.068 (3)	0.092 (4)	−0.002 (3)	0.025 (3)	0.019 (3)
C54	0.076 (4)	0.095 (5)	0.20 (1)	0.000 (4)	0.022 (5)	0.057 (6)
C55	0.17 (1)	0.21 (2)	0.32 (3)	0.00 (1)	0.15 (2)	0.10 (2)
C56	0.37 (3)	0.16 (1)	0.22 (2)	0.02 (2)	0.24 (2)	0.04 (1)
C57	0.190 (10)	0.095 (5)	0.090 (5)	0.024 (6)	0.064 (6)	0.021 (4)
C58	0.075 (3)	0.069 (3)	0.062 (3)	−0.006 (3)	0.008 (2)	0.004 (2)
C59	0.117 (5)	0.079 (4)	0.069 (3)	−0.007 (4)	0.010 (3)	0.003 (3)
C60	0.143 (7)	0.091 (5)	0.080 (4)	−0.005 (5)	0.012 (4)	0.024 (4)
C61	0.139 (7)	0.074 (4)	0.099 (5)	−0.005 (4)	0.026 (5)	0.020 (4)
C62	0.112 (5)	0.070 (4)	0.101 (5)	−0.011 (4)	0.012 (4)	0.001 (3)
C63	0.105 (5)	0.068 (3)	0.073 (3)	−0.012 (3)	0.010 (3)	−0.003 (3)
C64	0.076 (3)	0.059 (3)	0.063 (3)	−0.006 (2)	0.004 (2)	0.002 (2)
C65	0.069 (3)	0.071 (3)	0.081 (4)	−0.001 (3)	0.004 (3)	0.001 (3)
C66	0.074 (4)	0.101 (5)	0.092 (4)	−0.011 (3)	−0.006 (3)	0.016 (4)
C67	0.082 (4)	0.103 (6)	0.107 (5)	−0.032 (4)	−0.007 (4)	0.013 (4)
C68	0.099 (5)	0.076 (4)	0.101 (5)	−0.019 (4)	−0.005 (4)	−0.006 (3)
C69	0.083 (4)	0.066 (3)	0.085 (4)	−0.006 (3)	0.003 (3)	0.000 (3)
C70	0.079 (3)	0.073 (3)	0.065 (3)	0.000 (3)	−0.002 (3)	0.011 (3)
C71	0.092 (5)	0.085 (4)	0.102 (5)	0.010 (4)	0.002 (4)	0.019 (4)
C72	0.115 (6)	0.090 (5)	0.106 (5)	0.019 (4)	0.003 (4)	0.025 (4)
C73	0.124 (6)	0.084 (4)	0.078 (4)	0.011 (4)	0.009 (4)	0.021 (3)
C74	0.110 (5)	0.082 (4)	0.101 (5)	−0.008 (4)	0.014 (4)	0.027 (4)
C75	0.088 (4)	0.081 (4)	0.090 (4)	−0.004 (3)	−0.002 (3)	0.016 (3)
C76	0.087 (5)	0.090 (5)	0.142 (7)	−0.017 (4)	−0.031 (5)	0.034 (5)
C77	0.093 (6)	0.18 (1)	0.20 (1)	−0.060 (7)	−0.041 (7)	0.079 (9)
C78	0.128 (10)	0.27 (2)	0.30 (2)	−0.11 (1)	−0.10 (1)	0.18 (2)
C79	0.23 (2)	0.14 (1)	0.28 (2)	−0.05 (1)	−0.16 (2)	0.08 (1)
C80	0.141 (10)	0.123 (9)	0.25 (2)	0.001 (8)	−0.08 (1)	−0.039 (10)
C81	0.129 (8)	0.129 (8)	0.150 (9)	0.006 (6)	−0.051 (7)	−0.034 (7)
C82	0.069 (3)	0.048 (3)	0.061 (3)	−0.003 (2)	0.010 (2)	0.004 (2)
C83	0.063 (3)	0.048 (3)	0.066 (3)	−0.001 (2)	0.005 (2)	0.007 (2)
C84	0.065 (3)	0.052 (3)	0.064 (3)	−0.003 (2)	0.007 (2)	0.010 (2)
C85	0.069 (3)	0.047 (2)	0.073 (3)	−0.003 (2)	0.011 (2)	0.011 (2)
C86	0.065 (3)	0.054 (3)	0.068 (3)	0.004 (2)	0.006 (2)	0.006 (2)
C87	0.085 (4)	0.061 (3)	0.081 (4)	0.001 (3)	0.000 (3)	0.003 (3)
C88	0.108 (5)	0.105 (5)	0.093 (5)	0.003 (4)	0.022 (4)	−0.006 (4)
C89	0.085 (5)	0.128 (7)	0.102 (5)	0.017 (4)	0.025 (4)	−0.004 (5)
C90	0.073 (4)	0.083 (4)	0.090 (4)	0.009 (3)	0.007 (3)	0.017 (3)
C91	0.071 (3)	0.062 (3)	0.058 (3)	−0.010 (2)	0.011 (2)	0.005 (2)
C92	0.096 (4)	0.065 (3)	0.065 (3)	−0.015 (3)	0.008 (3)	0.014 (2)
C93	0.102 (5)	0.078 (4)	0.075 (4)	−0.014 (3)	0.002 (3)	0.030 (3)
C94	0.101 (5)	0.104 (5)	0.064 (3)	−0.014 (4)	0.010 (3)	0.013 (3)
C95	0.114 (5)	0.091 (4)	0.064 (3)	−0.009 (4)	0.005 (3)	0.005 (3)
C96	0.095 (4)	0.064 (3)	0.065 (3)	−0.002 (3)	0.008 (3)	0.004 (3)
C97	0.074 (3)	0.055 (3)	0.066 (3)	−0.010 (2)	−0.001 (2)	0.011 (2)
C98	0.076 (3)	0.077 (4)	0.074 (3)	−0.023 (3)	0.002 (3)	0.010 (3)
C99	0.091 (4)	0.094 (5)	0.089 (4)	−0.038 (4)	−0.016 (3)	0.024 (4)
C100	0.123 (6)	0.078 (4)	0.086 (4)	−0.029 (4)	−0.029 (4)	0.015 (4)
C101	0.142 (7)	0.082 (4)	0.066 (3)	−0.005 (4)	−0.012 (4)	0.002 (3)
C102	0.112 (5)	0.062 (3)	0.065 (3)	−0.003 (3)	−0.003 (3)	0.003 (3)
C103	0.088 (4)	0.065 (3)	0.062 (3)	−0.018 (3)	0.007 (3)	0.011 (2)
C104	0.097 (4)	0.078 (4)	0.072 (3)	−0.007 (3)	0.007 (3)	0.025 (3)
C105	0.113 (5)	0.088 (5)	0.083 (4)	−0.002 (4)	−0.001 (4)	0.027 (3)
C106	0.116 (6)	0.114 (6)	0.073 (4)	−0.025 (5)	0.008 (4)	0.023 (4)
C107	0.114 (6)	0.20 (1)	0.066 (4)	−0.036 (6)	0.012 (4)	0.030 (5)
C108	0.088 (4)	0.144 (7)	0.068 (4)	−0.015 (4)	0.011 (3)	0.017 (4)
C109	0.061 (3)	0.055 (3)	0.069 (3)	−0.003 (2)	0.009 (2)	0.009 (2)
C110	0.081 (4)	0.057 (3)	0.086 (4)	−0.008 (3)	−0.002 (3)	0.005 (3)
C111	0.097 (5)	0.064 (4)	0.116 (5)	−0.010 (3)	−0.002 (4)	0.002 (3)
C112	0.099 (5)	0.083 (5)	0.102 (5)	−0.011 (4)	−0.009 (4)	−0.010 (4)
C113	0.095 (5)	0.094 (5)	0.087 (4)	−0.015 (4)	−0.018 (4)	−0.002 (4)
C114	0.075 (4)	0.073 (4)	0.084 (4)	0.001 (3)	−0.004 (3)	0.008 (3)
C115	0.063 (3)	0.059 (3)	0.072 (3)	−0.006 (2)	−0.001 (2)	0.008 (2)
C116	0.066 (3)	0.068 (3)	0.067 (3)	−0.005 (2)	0.004 (2)	0.011 (2)
C117	0.072 (3)	0.065 (3)	0.072 (3)	−0.006 (2)	0.007 (3)	0.007 (2)
C118	0.075 (4)	0.075 (4)	0.106 (5)	−0.005 (3)	0.016 (3)	0.005 (3)
C119	0.093 (4)	0.064 (3)	0.067 (3)	0.000 (3)	−0.003 (3)	−0.002 (2)
C120	0.077 (4)	0.084 (4)	0.108 (5)	−0.004 (3)	−0.002 (3)	−0.006 (4)
C121	0.109 (6)	0.121 (7)	0.130 (7)	0.005 (5)	−0.037 (5)	−0.033 (6)
C122	0.22 (1)	0.134 (9)	0.110 (7)	−0.004 (9)	−0.085 (8)	−0.016 (6)
C123	0.136 (7)	0.098 (5)	0.075 (4)	0.004 (5)	−0.011 (4)	0.010 (4)
C124	0.077 (3)	0.064 (3)	0.070 (3)	−0.014 (3)	0.005 (3)	−0.001 (2)
C125	0.098 (5)	0.072 (4)	0.126 (6)	−0.012 (3)	0.027 (4)	0.021 (4)
C126	0.137 (8)	0.078 (5)	0.155 (8)	−0.022 (5)	0.062 (7)	0.016 (5)
C127	0.122 (7)	0.107 (6)	0.118 (6)	−0.040 (5)	0.052 (5)	−0.023 (5)
C128	0.083 (4)	0.126 (7)	0.093 (5)	−0.016 (4)	0.019 (4)	−0.015 (5)
C129	0.077 (4)	0.097 (5)	0.077 (4)	−0.007 (3)	0.008 (3)	0.003 (3)
C130	0.071 (3)	0.065 (3)	0.070 (3)	−0.006 (2)	−0.003 (2)	0.005 (2)
C131	0.126 (6)	0.077 (4)	0.072 (4)	−0.008 (4)	0.001 (4)	0.000 (3)
C132	0.157 (8)	0.092 (5)	0.093 (5)	−0.003 (5)	−0.017 (5)	−0.017 (4)
C133	0.126 (6)	0.066 (4)	0.115 (6)	−0.007 (4)	−0.011 (5)	−0.009 (4)
C134	0.103 (5)	0.065 (4)	0.101 (5)	−0.011 (3)	−0.010 (4)	0.009 (3)
C135	0.086 (4)	0.064 (3)	0.078 (3)	−0.013 (3)	−0.005 (3)	0.013 (3)
C136	0.084 (4)	0.068 (3)	0.081 (4)	0.004 (3)	0.017 (3)	0.009 (3)
C137	0.093 (5)	0.097 (5)	0.101 (5)	0.009 (4)	0.012 (4)	0.005 (4)
C138	0.115 (6)	0.085 (5)	0.103 (5)	0.028 (4)	0.013 (4)	−0.004 (4)
C139	0.133 (7)	0.082 (4)	0.079 (4)	−0.001 (4)	0.006 (4)	−0.005 (3)
C140	0.113 (6)	0.078 (4)	0.095 (5)	−0.005 (4)	0.006 (4)	−0.005 (3)
C141	0.085 (4)	0.083 (4)	0.103 (5)	−0.004 (3)	0.015 (4)	−0.006 (4)
C142	0.103 (6)	0.080 (5)	0.20 (1)	−0.008 (4)	0.068 (7)	−0.006 (6)
C143	0.087 (6)	0.154 (10)	0.27 (2)	−0.047 (6)	0.068 (8)	−0.07 (1)
C144	0.15 (1)	0.17 (1)	0.40 (3)	−0.08 (1)	0.12 (2)	−0.09 (2)
C145	0.28 (3)	0.14 (1)	0.46 (4)	−0.03 (1)	0.27 (3)	0.00 (2)
C146	0.23 (2)	0.15 (1)	0.40 (3)	0.01 (1)	0.22 (2)	0.09 (2)
C147	0.17 (1)	0.147 (10)	0.24 (2)	0.031 (8)	0.12 (1)	0.09 (1)
C148	0.064 (3)	0.047 (2)	0.062 (3)	−0.001 (2)	−0.001 (2)	0.006 (2)
C149	0.066 (3)	0.048 (2)	0.062 (3)	0.000 (2)	−0.001 (2)	0.008 (2)
C150	0.066 (3)	0.047 (2)	0.067 (3)	−0.003 (2)	0.001 (2)	0.006 (2)
C151	0.066 (3)	0.047 (2)	0.064 (3)	−0.004 (2)	0.001 (2)	0.005 (2)
C152	0.061 (3)	0.057 (3)	0.063 (3)	0.004 (2)	−0.001 (2)	0.010 (2)
C153	0.084 (4)	0.061 (3)	0.076 (3)	−0.002 (3)	0.010 (3)	0.012 (3)
C154	0.113 (6)	0.105 (5)	0.083 (4)	0.012 (4)	−0.005 (4)	0.028 (4)
C155	0.084 (4)	0.122 (6)	0.090 (4)	0.020 (4)	−0.014 (4)	0.021 (4)
C156	0.069 (3)	0.086 (4)	0.080 (4)	0.005 (3)	0.005 (3)	0.009 (3)
C157	0.075 (3)	0.047 (2)	0.061 (3)	−0.007 (2)	0.006 (2)	0.004 (2)
C158	0.084 (4)	0.068 (3)	0.072 (3)	−0.023 (3)	0.013 (3)	0.002 (3)
C159	0.093 (4)	0.090 (4)	0.093 (4)	−0.028 (4)	0.021 (4)	−0.013 (4)
C160	0.124 (6)	0.076 (4)	0.092 (5)	−0.026 (4)	0.042 (4)	−0.002 (3)
C161	0.130 (6)	0.077 (4)	0.075 (4)	−0.001 (4)	0.033 (4)	0.014 (3)
C162	0.104 (4)	0.061 (3)	0.067 (3)	−0.007 (3)	0.009 (3)	0.010 (2)
C163	0.068 (3)	0.053 (3)	0.059 (3)	−0.007 (2)	0.003 (2)	0.006 (2)
C164	0.085 (4)	0.053 (3)	0.075 (3)	−0.010 (2)	0.001 (3)	0.002 (2)
C165	0.101 (4)	0.069 (3)	0.076 (4)	−0.011 (3)	0.005 (3)	−0.015 (3)
C166	0.099 (5)	0.105 (5)	0.066 (3)	−0.022 (4)	0.010 (3)	−0.006 (3)
C167	0.116 (5)	0.087 (4)	0.060 (3)	−0.006 (4)	0.010 (3)	0.009 (3)
C168	0.100 (4)	0.063 (3)	0.070 (3)	−0.002 (3)	0.004 (3)	0.014 (3)
C169	0.074 (3)	0.059 (3)	0.061 (3)	−0.015 (2)	0.000 (2)	0.002 (2)
C170	0.094 (4)	0.067 (3)	0.078 (4)	−0.003 (3)	0.006 (3)	−0.009 (3)
C171	0.110 (5)	0.082 (4)	0.077 (4)	−0.009 (4)	0.013 (4)	−0.014 (3)
C172	0.133 (7)	0.115 (6)	0.071 (4)	−0.028 (5)	0.008 (4)	−0.008 (4)
C173	0.102 (6)	0.180 (9)	0.069 (4)	−0.016 (6)	−0.012 (4)	−0.010 (5)
C174	0.081 (4)	0.147 (7)	0.066 (4)	−0.005 (4)	−0.001 (3)	−0.009 (4)
C175	0.065 (3)	0.053 (3)	0.065 (3)	−0.005 (2)	−0.001 (2)	0.008 (2)
C176	0.082 (4)	0.048 (3)	0.092 (4)	−0.006 (2)	0.009 (3)	0.011 (3)
C177	0.104 (5)	0.055 (3)	0.116 (5)	−0.016 (3)	0.014 (4)	0.020 (3)
C178	0.107 (5)	0.076 (4)	0.113 (5)	−0.020 (4)	0.013 (4)	0.027 (4)
C179	0.098 (5)	0.087 (4)	0.093 (4)	−0.014 (4)	0.023 (4)	0.022 (3)
C180	0.076 (4)	0.068 (3)	0.088 (4)	−0.006 (3)	0.015 (3)	0.002 (3)

Geometric parameters (Å, º) top

O1—C23	1.22 (1)	C88—H57	0.948
O2—C29	1.22 (1)	C88—H58	0.950
O3—C36	1.21 (1)	C89—C90	1.53 (1)
O4—C42	1.20 (1)	C89—H59	0.949
O5—C49	1.459 (9)	C89—H60	0.952
O5—H1	0.820	C90—H61	0.950
O6—C52	1.41 (1)	C90—H62	0.951
O6—H2	0.820	C91—C92	1.391 (9)
O7—C50	1.421 (9)	C91—C96	1.377 (9)
O7—C53	1.422 (10)	C92—C93	1.41 (1)
O8—C51	1.409 (9)	C92—H63	0.951
O8—C53	1.436 (9)	C93—C94	1.35 (1)
O9—C82	1.443 (8)	C93—H64	0.950
O9—H3	0.820	C94—C95	1.39 (1)
O10—C85	1.430 (8)	C94—H65	0.949
O10—H4	0.820	C95—C96	1.37 (1)
O11—C83	1.436 (8)	C95—H66	0.949
O11—C86	1.431 (8)	C96—H67	0.950
O12—C84	1.437 (8)	C97—C98	1.41 (1)
O12—C86	1.423 (9)	C97—C102	1.389 (10)
O13—C115	1.466 (8)	C98—C99	1.39 (1)
O13—H5	0.820	C98—H68	0.949
O14—C118	1.43 (1)	C99—C100	1.34 (1)
O14—H6	0.820	C99—H69	0.951
O15—C116	1.427 (8)	C100—C101	1.41 (1)
O15—C119	1.423 (9)	C100—H70	0.952
O16—C117	1.429 (9)	C101—C102	1.37 (1)
O16—C119	1.436 (9)	C101—H71	0.951
O17—C148	1.451 (8)	C102—H72	0.950
O17—H7	0.820	C103—C104	1.37 (1)
O18—C151	1.430 (8)	C103—C108	1.40 (1)
O18—H8	0.820	C104—C105	1.38 (1)
O19—C149	1.433 (8)	C104—H73	0.951
O19—C152	1.407 (8)	C105—C106	1.34 (1)
O20—C150	1.449 (8)	C105—H74	0.951
O20—C152	1.434 (8)	C106—C107	1.39 (1)
N21—C29	1.31 (1)	C106—H75	0.951
N21—C30	1.46 (2)	C107—C108	1.39 (1)
N21—C33	1.49 (2)	C107—H76	0.950
N22—C42	1.31 (1)	C108—H77	0.948
N22—C43	1.47 (2)	C109—C110	1.372 (9)
N22—C46	1.48 (2)	C109—C114	1.410 (10)
C23—C24	1.50 (2)	C110—C111	1.37 (1)
C23—C28	1.42 (2)	C110—H78	0.952
C24—C25	1.44 (2)	C111—C112	1.40 (1)
C24—H9	0.950	C111—H79	0.950
C24—H10	0.950	C112—C113	1.37 (1)
C25—C26	1.50 (2)	C112—H80	0.949
C25—H11	0.952	C113—C114	1.37 (1)
C25—H12	0.950	C113—H81	0.948
C26—C27	1.45 (1)	C114—H82	0.950
C26—H13	0.951	C115—C116	1.536 (10)
C26—H14	0.950	C115—C124	1.518 (10)
C27—C28	1.37 (1)	C115—C130	1.517 (9)
C27—C29	1.48 (1)	C116—C117	1.553 (9)
C28—H15	0.949	C116—H83	0.949
C30—C31	1.49 (2)	C117—C118	1.54 (1)
C30—H143	0.951	C117—H84	0.950
C30—H144	0.950	C118—C136	1.53 (1)
C31—C32	1.50 (3)	C118—C142	1.55 (1)
C31—H145	0.948	C119—C120	1.52 (1)
C31—H146	0.952	C119—C123	1.50 (1)
C32—H147	0.951	C120—C121	1.49 (1)
C32—H148	0.951	C120—H85	0.950
C32—H149	0.946	C120—H86	0.950
C33—C34	1.50 (3)	C121—C122	1.47 (2)
C33—H150	0.949	C121—H87	0.951
C33—H151	0.949	C121—H88	0.950
C34—C35	1.30 (3)	C122—C123	1.55 (2)
C34—H152	0.946	C122—H89	0.950
C35—H153	0.960	C122—H90	0.951
C35—H154	0.946	C123—H91	0.950
C36—C37	1.46 (2)	C123—H92	0.950
C36—C41	1.46 (2)	C124—C125	1.38 (1)
C37—C38	1.41 (3)	C124—C129	1.39 (1)
C37—H20	0.949	C125—C126	1.39 (1)
C37—H21	0.952	C125—H93	0.949
C38—C39	1.45 (2)	C126—C127	1.36 (2)
C38—H18	0.953	C126—H94	0.950
C38—H19	0.949	C127—C128	1.37 (1)
C39—C40	1.48 (1)	C127—H95	0.951
C39—H16	0.951	C128—C129	1.42 (1)
C39—H17	0.949	C128—H96	0.952
C40—C41	1.33 (1)	C129—H97	0.950
C40—C42	1.51 (1)	C130—C131	1.40 (1)
C41—H22	0.949	C130—C135	1.393 (10)
C43—C44	1.50 (3)	C131—C132	1.37 (1)
C43—H162	0.951	C131—H98	0.950
C43—H163	0.951	C132—C133	1.38 (1)
C44—C45	1.30 (4)	C132—H99	0.949
C44—H164	0.949	C133—C134	1.35 (1)
C45—H165	0.937	C133—H100	0.949
C45—H166	0.947	C134—C135	1.39 (1)
C46—C47	1.55 (2)	C134—H101	0.950
C46—H155	0.950	C135—H102	0.952
C46—H156	0.948	C136—C137	1.39 (1)
C47—C48	1.45 (3)	C136—C141	1.41 (1)
C47—H157	0.952	C137—C138	1.39 (1)
C47—H158	0.948	C137—H103	0.948
C48—H159	0.942	C138—C139	1.36 (1)
C48—H160	0.953	C138—H104	0.949
C48—H161	0.956	C139—C140	1.38 (1)
C49—C50	1.554 (10)	C139—H105	0.951
C49—C58	1.535 (9)	C140—C141	1.38 (1)
C49—C64	1.524 (9)	C140—H106	0.952
C50—C51	1.552 (9)	C141—H107	0.950
C50—H23	0.952	C142—C143	1.380 (9)
C51—C52	1.566 (10)	C142—C147	1.38 (1)
C51—H24	0.948	C143—C144	1.38 (1)
C52—C70	1.54 (1)	C143—H108	0.951
C52—C76	1.555 (9)	C144—C145	1.38 (2)
C53—C54	1.53 (1)	C144—H109	0.951
C53—C57	1.49 (1)	C145—C146	1.38 (2)
C54—C55	1.45 (3)	C145—H110	0.950
C54—H25	0.950	C146—C147	1.38 (2)
C54—H26	0.948	C146—H111	0.949
C55—C56	1.44 (3)	C147—H112	0.950
C55—H27	0.953	C148—C149	1.564 (8)
C55—H28	0.948	C148—C157	1.512 (9)
C56—C57	1.56 (3)	C148—C163	1.519 (9)
C56—H29	0.951	C149—C150	1.541 (9)
C56—H30	0.949	C149—H113	0.951
C57—H31	0.952	C150—C151	1.556 (9)
C57—H32	0.949	C150—H114	0.950
C58—C59	1.39 (1)	C151—C169	1.523 (9)
C58—C63	1.369 (10)	C151—C175	1.526 (9)
C59—C60	1.39 (1)	C152—C153	1.538 (9)
C59—H33	0.949	C152—C156	1.530 (9)
C60—C61	1.37 (1)	C153—C154	1.51 (1)
C60—H34	0.949	C153—H115	0.951
C61—C62	1.37 (1)	C153—H116	0.951
C61—H35	0.949	C154—C155	1.47 (1)
C62—C63	1.41 (1)	C154—H117	0.949
C62—H36	0.951	C154—H118	0.949
C63—H37	0.951	C155—C156	1.54 (1)
C64—C65	1.389 (10)	C155—H119	0.948
C64—C69	1.393 (10)	C155—H120	0.950
C65—C66	1.39 (1)	C156—H121	0.951
C65—H38	0.950	C156—H122	0.949
C66—C67	1.35 (1)	C157—C158	1.383 (10)
C66—H39	0.948	C157—C162	1.415 (9)
C67—C68	1.36 (1)	C158—C159	1.39 (1)
C67—H40	0.948	C158—H123	0.948
C68—C69	1.40 (1)	C159—C160	1.41 (1)
C68—H41	0.949	C159—H124	0.948
C69—H42	0.951	C160—C161	1.34 (1)
C70—C71	1.39 (1)	C160—H125	0.950
C70—C75	1.40 (1)	C161—C162	1.40 (1)
C71—C72	1.39 (1)	C161—H126	0.951
C71—H43	0.951	C162—H127	0.952
C72—C73	1.37 (1)	C163—C164	1.383 (9)
C72—H44	0.952	C163—C168	1.394 (9)
C73—C74	1.39 (1)	C164—C165	1.38 (1)
C73—H45	0.950	C164—H128	0.951
C74—C75	1.38 (1)	C165—C166	1.39 (1)
C74—H46	0.948	C165—H129	0.950
C75—H47	0.949	C166—C167	1.38 (1)
C76—C77	1.380 (10)	C166—H130	0.949
C76—C81	1.38 (1)	C167—C168	1.38 (1)
C77—C78	1.38 (1)	C167—H131	0.949
C77—H48	0.949	C168—H132	0.950
C78—C79	1.38 (2)	C169—C170	1.39 (1)
C78—H49	0.950	C169—C174	1.41 (1)
C79—C80	1.38 (1)	C170—C171	1.37 (1)
C79—H50	0.951	C170—H133	0.948
C80—C81	1.38 (1)	C171—C172	1.37 (1)
C80—H51	0.951	C171—H134	0.950
C81—H52	0.950	C172—C173	1.38 (1)
C82—C83	1.528 (8)	C172—H135	0.951
C82—C91	1.527 (9)	C173—C174	1.38 (1)
C82—C97	1.536 (9)	C173—H136	0.952
C83—C84	1.551 (9)	C174—H137	0.950
C83—H53	0.948	C175—C176	1.395 (9)
C84—C85	1.547 (9)	C175—C180	1.40 (1)
C84—H54	0.951	C176—C177	1.38 (1)
C85—C103	1.534 (10)	C176—H138	0.950
C85—C109	1.540 (9)	C177—C178	1.38 (1)
C86—C87	1.505 (9)	C177—H139	0.951
C86—C90	1.525 (10)	C178—C179	1.36 (1)
C87—C88	1.51 (1)	C178—H140	0.950
C87—H55	0.948	C179—C180	1.38 (1)
C87—H56	0.951	C179—H141	0.950
C88—C89	1.49 (1)	C180—H142	0.950

C49—O5—H1	109.5	C82—C91—C96	123.4 (6)
C52—O6—H2	109.5	C92—C91—C96	119.3 (6)
C50—O7—C53	109.8 (5)	C91—C92—C93	119.3 (6)
C51—O8—C53	107.9 (6)	C91—C92—H63	120.3
C82—O9—H3	109.5	C93—C92—H63	120.4
C85—O10—H4	109.5	C92—C93—C94	119.9 (7)
C83—O11—C86	107.8 (5)	C92—C93—H64	120.0
C84—O12—C86	110.3 (5)	C94—C93—H64	120.1
C115—O13—H5	109.5	C93—C94—C95	120.7 (7)
C118—O14—H6	109.5	C93—C94—H65	119.6
C116—O15—C119	109.7 (5)	C95—C94—H65	119.7
C117—O16—C119	107.4 (5)	C94—C95—C96	119.9 (7)
C148—O17—H7	109.5	C94—C95—H66	120.1
C151—O18—H8	109.5	C96—C95—H66	120.0
C149—O19—C152	107.7 (5)	C91—C96—C95	120.8 (7)
C150—O20—C152	109.5 (5)	C91—C96—H67	119.5
C29—N21—C30	121 (1)	C95—C96—H67	119.7
C29—N21—C33	119 (1)	C82—C97—C98	119.2 (6)
C30—N21—C33	119 (1)	C82—C97—C102	122.1 (6)
C42—N22—C43	123 (1)	C98—C97—C102	118.7 (6)
C42—N22—C46	121 (1)	C97—C98—C99	119.6 (7)
C43—N22—C46	115 (1)	C97—C98—H68	120.3
O1—C23—C24	121 (1)	C99—C98—H68	120.1
O1—C23—C28	121 (1)	C98—C99—C100	121.7 (8)
C24—C23—C28	116.9 (10)	C98—C99—H69	119.2
C23—C24—C25	117 (1)	C100—C99—H69	119.1
C23—C24—H9	107.7	C99—C100—C101	119.2 (8)
C23—C24—H10	107.6	C99—C100—H70	120.4
C25—C24—H9	107.5	C101—C100—H70	120.4
C25—C24—H10	107.4	C100—C101—C102	120.5 (8)
H9—C24—H10	109.5	C100—C101—H71	119.7
C24—C25—C26	115 (1)	C102—C101—H71	119.8
C24—C25—H11	108.0	C97—C102—C101	120.3 (8)
C24—C25—H12	108.1	C97—C102—H72	119.9
C26—C25—H11	108.0	C101—C102—H72	119.8
C26—C25—H12	108.0	C85—C103—C104	125.5 (7)
H11—C25—H12	109.3	C85—C103—C108	116.6 (6)
C25—C26—C27	114 (1)	C104—C103—C108	117.9 (7)
C25—C26—H13	108.2	C103—C104—C105	121.1 (8)
C25—C26—H14	108.1	C103—C104—H73	119.5
C27—C26—H13	108.3	C105—C104—H73	119.4
C27—C26—H14	108.3	C104—C105—C106	121.6 (8)
H13—C26—H14	109.3	C104—C105—H74	119.2
C26—C27—C28	122.5 (10)	C106—C105—H74	119.2
C26—C27—C29	116.7 (9)	C105—C106—C107	118.8 (8)
C28—C27—C29	119.4 (9)	C105—C106—H75	120.5
C23—C28—C27	121 (1)	C107—C106—H75	120.7
C23—C28—H15	119.1	C106—C107—C108	120.6 (9)
C27—C28—H15	119.1	C106—C107—H76	119.7
O2—C29—N21	119.3 (10)	C108—C107—H76	119.8
O2—C29—C27	120.1 (9)	C103—C108—C107	120.0 (8)
N21—C29—C27	120.6 (9)	C103—C108—H77	120.0
N21—C30—C31	106 (1)	C107—C108—H77	120.0
N21—C30—H143	110.1	C85—C109—C110	122.6 (6)
N21—C30—H144	110.1	C85—C109—C114	119.3 (5)
C31—C30—H143	110.2	C110—C109—C114	118.1 (6)
C31—C30—H144	110.1	C109—C110—C111	122.0 (7)
H143—C30—H144	109.4	C109—C110—H78	119.0
C30—C31—C32	106 (1)	C111—C110—H78	119.0
C30—C31—H145	110.1	C110—C111—C112	119.6 (7)
C30—C31—H146	109.9	C110—C111—H79	120.1
C32—C31—H145	110.2	C112—C111—H79	120.3
C32—C31—H146	110.2	C111—C112—C113	119.0 (8)
H145—C31—H146	109.4	C111—C112—H80	120.4
C31—C32—H147	109.3	C113—C112—H80	120.5
C31—C32—H148	109.4	C112—C113—C114	121.2 (8)
C31—C32—H149	109.5	C112—C113—H81	119.4
H147—C32—H148	109.2	C114—C113—H81	119.4
H147—C32—H149	109.7	C109—C114—C113	120.0 (7)
H148—C32—H149	109.7	C109—C114—H82	119.9
N21—C33—C34	111 (1)	C113—C114—H82	120.1
N21—C33—H150	108.9	O13—C115—C116	105.2 (5)
N21—C33—H151	108.8	O13—C115—C124	107.0 (5)
C34—C33—H150	108.8	O13—C115—C130	107.0 (5)
C34—C33—H151	109.0	C116—C115—C124	112.2 (5)
H150—C33—H151	109.6	C116—C115—C130	114.4 (5)
C33—C34—C35	119 (2)	C124—C115—C130	110.4 (6)
C33—C34—H152	120.5	O15—C116—C115	109.0 (5)
C35—C34—H152	119.5	O15—C116—C117	104.2 (5)
C34—C35—H153	119.8	O15—C116—H83	108.6
C34—C35—H154	120.8	C115—C116—C117	117.3 (6)
H153—C35—H154	119.4	C115—C116—H83	108.8
O3—C36—C37	123 (1)	C117—C116—H83	108.6
O3—C36—C41	121 (1)	O16—C117—C116	100.1 (5)
C37—C36—C41	115 (1)	O16—C117—C118	110.1 (6)
C36—C37—C38	120 (1)	O16—C117—H84	108.6
C36—C37—H20	106.8	C116—C117—C118	119.6 (6)
C36—C37—H21	106.5	C116—C117—H84	108.8
C38—C37—H20	107.0	C118—C117—H84	108.8
C38—C37—H21	106.7	O14—C118—C117	107.5 (7)
H20—C37—H21	109.3	O14—C118—C136	102.8 (6)
C37—C38—C39	119 (1)	O14—C118—C142	110.1 (6)
C37—C38—H18	106.8	C117—C118—C136	112.4 (6)
C37—C38—H19	107.1	C117—C118—C142	111.9 (6)
C39—C38—H18	106.9	C136—C118—C142	111.7 (7)
C39—C38—H19	107.1	O15—C119—O16	104.8 (6)
H18—C38—H19	109.3	O15—C119—C120	114.6 (6)
C38—C39—C40	115 (1)	O15—C119—C123	112.6 (6)
C38—C39—H16	108.0	O16—C119—C120	110.0 (6)
C38—C39—H17	108.0	O16—C119—C123	109.1 (7)
C40—C39—H16	108.1	C120—C119—C123	105.6 (7)
C40—C39—H17	108.2	C119—C120—C121	105.0 (8)
H16—C39—H17	109.5	C119—C120—H85	110.6
C39—C40—C41	123.0 (10)	C119—C120—H86	110.6
C39—C40—C42	116.2 (9)	C121—C120—H85	110.5
C41—C40—C42	119.2 (9)	C121—C120—H86	110.5
C36—C41—C40	122 (1)	H85—C120—H86	109.5
C36—C41—H22	118.7	C120—C121—C122	102.7 (9)
C40—C41—H22	118.9	C120—C121—H87	111.2
O4—C42—N22	121.7 (9)	C120—C121—H88	111.3
O4—C42—C40	119.7 (9)	C122—C121—H87	111.0
N22—C42—C40	118.5 (8)	C122—C121—H88	111.1
N22—C43—C44	119 (1)	H87—C121—H88	109.4
N22—C43—H162	106.8	C121—C122—C123	109.6 (10)
N22—C43—H163	106.8	C121—C122—H89	109.5
C44—C43—H162	106.9	C121—C122—H90	109.4
C44—C43—H163	106.9	C123—C122—H89	109.5
H162—C43—H163	109.3	C123—C122—H90	109.5
C43—C44—C45	120 (2)	H89—C122—H90	109.3
C43—C44—H164	120.0	C119—C123—C122	103.0 (8)
C45—C44—H164	120.0	C119—C123—H91	111.2
C44—C45—H165	119.8	C119—C123—H92	111.1
C44—C45—H166	118.7	C122—C123—H91	110.9
H165—C45—H166	120.0	C122—C123—H92	111.0
N22—C46—C47	109 (1)	H91—C123—H92	109.5
N22—C46—H155	109.4	C115—C124—C125	122.5 (6)
N22—C46—H156	109.5	C115—C124—C129	119.3 (6)
C47—C46—H155	109.3	C125—C124—C129	118.2 (7)
C47—C46—H156	109.6	C124—C125—C126	121.2 (8)
H155—C46—H156	109.6	C124—C125—H93	119.4
C46—C47—C48	110 (1)	C126—C125—H93	119.4
C46—C47—H157	109.1	C125—C126—C127	119.9 (9)
C46—C47—H158	109.4	C125—C126—H94	120.1
C48—C47—H157	109.3	C127—C126—H94	120.0
C48—C47—H158	109.4	C126—C127—C128	121.1 (10)
H157—C47—H158	109.5	C126—C127—H95	119.5
C47—C48—H159	110.0	C128—C127—H95	119.4
C47—C48—H160	109.2	C127—C128—C129	119.1 (8)
C47—C48—H161	109.4	C127—C128—H96	120.5
H159—C48—H160	109.8	C129—C128—H96	120.4
H159—C48—H161	109.7	C124—C129—C128	120.4 (7)
H160—C48—H161	108.7	C124—C129—H97	119.8
O5—C49—C50	105.2 (5)	C128—C129—H97	119.7
O5—C49—C58	107.5 (5)	C115—C130—C131	118.5 (6)
O5—C49—C64	108.5 (5)	C115—C130—C135	124.1 (6)
C50—C49—C58	113.1 (5)	C131—C130—C135	117.3 (6)
C50—C49—C64	112.2 (6)	C130—C131—C132	121.1 (8)
C58—C49—C64	110.1 (5)	C130—C131—H98	119.4
O7—C50—C49	109.6 (5)	C132—C131—H98	119.5
O7—C50—C51	103.9 (5)	C131—C132—C133	120.7 (9)
O7—C50—H23	109.1	C131—C132—H99	119.6
C49—C50—C51	115.9 (5)	C133—C132—H99	119.7
C49—C50—H23	109.1	C132—C133—C134	119.2 (8)
C51—C50—H23	109.0	C132—C133—H100	120.5
O8—C51—C50	100.8 (5)	C134—C133—H100	120.3
O8—C51—C52	110.0 (6)	C133—C134—C135	121.1 (8)
O8—C51—H24	109.1	C133—C134—H101	119.5
C50—C51—C52	118.3 (6)	C135—C134—H101	119.4
C50—C51—H24	109.1	C130—C135—C134	120.6 (7)
C52—C51—H24	109.1	C130—C135—H102	119.7
O6—C52—C51	108.2 (6)	C134—C135—H102	119.7
O6—C52—C70	103.1 (6)	C118—C136—C137	118.0 (7)
O6—C52—C76	110.7 (6)	C118—C136—C141	124.8 (7)
C51—C52—C70	111.0 (6)	C137—C136—C141	116.6 (7)
C51—C52—C76	111.2 (5)	C136—C137—C138	121.2 (8)
C70—C52—C76	112.3 (6)	C136—C137—H103	119.4
O7—C53—O8	104.9 (6)	C138—C137—H103	119.4
O7—C53—C54	111.3 (7)	C137—C138—C139	121.2 (9)
O7—C53—C57	112.6 (6)	C137—C138—H104	119.5
O8—C53—C54	111.0 (6)	C139—C138—H104	119.3
O8—C53—C57	110.1 (7)	C138—C139—C140	119.0 (8)
C54—C53—C57	107.0 (8)	C138—C139—H105	120.6
C53—C54—C55	103 (1)	C140—C139—H105	120.4
C53—C54—H25	110.9	C139—C140—C141	120.7 (8)
C53—C54—H26	110.9	C139—C140—H106	119.7
C55—C54—H25	111.0	C141—C140—H106	119.6
C55—C54—H26	110.9	C136—C141—C140	121.3 (8)
H25—C54—H26	109.6	C136—C141—H107	119.4
C54—C55—C56	108 (1)	C140—C141—H107	119.3
C54—C55—H27	109.7	C118—C142—C143	120.4 (7)
C54—C55—H28	109.9	C118—C142—C147	119.6 (6)
C56—C55—H27	109.6	C143—C142—C147	120.0 (7)
C56—C55—H28	109.8	C142—C143—C144	120.0 (8)
H27—C55—H28	109.4	C142—C143—H108	119.9
C55—C56—C57	107 (1)	C144—C143—H108	120.1
C55—C56—H29	109.9	C143—C144—C145	119.9 (9)
C55—C56—H30	109.8	C143—C144—H109	119.9
C57—C56—H29	109.8	C145—C144—H109	120.2
C57—C56—H30	109.8	C144—C145—C146	120 (1)
H29—C56—H30	109.5	C144—C145—H110	119.9
C53—C57—C56	102 (1)	C146—C145—H110	120.2
C53—C57—H31	111.2	C145—C146—C147	120.0 (10)
C53—C57—H32	111.2	C145—C146—H111	119.9
C56—C57—H31	111.1	C147—C146—H111	120.1
C56—C57—H32	111.2	C142—C147—C146	120.0 (7)
H31—C57—H32	109.4	C142—C147—H112	120.0
C49—C58—C59	116.5 (6)	C146—C147—H112	120.0
C49—C58—C63	124.9 (6)	O17—C148—C149	104.8 (5)
C59—C58—C63	118.5 (7)	O17—C148—C157	109.2 (5)
C58—C59—C60	120.8 (7)	O17—C148—C163	106.7 (5)
C58—C59—H33	119.6	C149—C148—C157	112.8 (5)
C60—C59—H33	119.7	C149—C148—C163	112.8 (5)
C59—C60—C61	120.1 (8)	C157—C148—C163	110.3 (5)
C59—C60—H34	120.0	O19—C149—C148	107.9 (5)
C61—C60—H34	119.9	O19—C149—C150	101.9 (5)
C60—C61—C62	120.2 (8)	O19—C149—H113	109.6
C60—C61—H35	120.0	C148—C149—C150	118.1 (5)
C62—C61—H35	119.8	C148—C149—H113	109.5
C61—C62—C63	119.6 (7)	C150—C149—H113	109.4
C61—C62—H36	120.2	O20—C150—C149	103.2 (5)
C63—C62—H36	120.2	O20—C150—C151	110.2 (5)
C58—C63—C62	120.8 (7)	O20—C150—H114	108.8
C58—C63—H37	119.6	C149—C150—C151	117.0 (5)
C62—C63—H37	119.6	C149—C150—H114	108.8
C49—C64—C65	120.3 (6)	C151—C150—H114	108.6
C49—C64—C69	120.7 (6)	O18—C151—C150	107.6 (5)
C65—C64—C69	119.0 (6)	O18—C151—C169	105.3 (5)
C64—C65—C66	120.1 (7)	O18—C151—C175	110.2 (5)
C64—C65—H38	119.9	C150—C151—C169	112.4 (5)
C66—C65—H38	120.0	C150—C151—C175	111.4 (5)
C65—C66—C67	120.5 (7)	C169—C151—C175	109.7 (5)
C65—C66—H39	119.7	O19—C152—O20	105.3 (5)
C67—C66—H39	119.8	O19—C152—C153	112.4 (6)
C66—C67—C68	120.3 (8)	O19—C152—C156	110.4 (5)
C66—C67—H40	119.8	O20—C152—C153	111.5 (5)
C68—C67—H40	119.9	O20—C152—C156	112.5 (6)
C67—C68—C69	120.9 (8)	C153—C152—C156	105.0 (5)
C67—C68—H41	119.5	C152—C153—C154	101.9 (6)
C69—C68—H41	119.5	C152—C153—H115	111.3
C64—C69—C68	119.2 (7)	C152—C153—H116	111.4
C64—C69—H42	120.4	C154—C153—H115	111.4
C68—C69—H42	120.5	C154—C153—H116	111.4
C52—C70—C71	116.9 (7)	H115—C153—H116	109.3
C52—C70—C75	125.1 (6)	C153—C154—C155	106.7 (7)
C71—C70—C75	117.4 (7)	C153—C154—H117	110.0
C70—C71—C72	121.4 (8)	C153—C154—H118	110.1
C70—C71—H43	119.4	C155—C154—H117	110.2
C72—C71—H43	119.3	C155—C154—H118	110.2
C71—C72—C73	120.2 (9)	H117—C154—H118	109.6
C71—C72—H44	119.9	C154—C155—C156	108.6 (7)
C73—C72—H44	119.9	C154—C155—H119	109.7
C72—C73—C74	119.4 (8)	C154—C155—H120	109.7
C72—C73—H45	120.2	C156—C155—H119	109.6
C74—C73—H45	120.3	C156—C155—H120	109.6
C73—C74—C75	120.5 (8)	H119—C155—H120	109.6
C73—C74—H46	119.7	C152—C156—C155	102.9 (6)
C75—C74—H46	119.8	C152—C156—H121	111.0
C70—C75—C74	121.1 (7)	C152—C156—H122	111.1
C70—C75—H47	119.4	C155—C156—H121	111.1
C74—C75—H47	119.5	C155—C156—H122	111.2
C52—C76—C77	119.8 (6)	H121—C156—H122	109.5
C52—C76—C81	120.2 (6)	C148—C157—C158	120.8 (6)
C77—C76—C81	120.0 (6)	C148—C157—C162	121.1 (6)
C76—C77—C78	120.0 (8)	C158—C157—C162	118.1 (6)
C76—C77—H48	120.0	C157—C158—C159	121.8 (7)
C78—C77—H48	120.0	C157—C158—H123	119.0
C77—C78—C79	120.0 (8)	C159—C158—H123	119.1
C77—C78—H49	120.1	C158—C159—C160	119.5 (8)
C79—C78—H49	120.0	C158—C159—H124	120.3
C78—C79—C80	120.0 (9)	C160—C159—H124	120.2
C78—C79—H50	120.0	C159—C160—C161	119.0 (8)
C80—C79—H50	120.0	C159—C160—H125	120.6
C79—C80—C81	119.9 (9)	C161—C160—H125	120.5
C79—C80—H51	120.0	C160—C161—C162	122.6 (8)
C81—C80—H51	120.1	C160—C161—H126	118.8
C76—C81—C80	120.0 (7)	C162—C161—H126	118.6
C76—C81—H52	120.1	C157—C162—C161	119.0 (7)
C80—C81—H52	120.0	C157—C162—H127	120.5
O9—C82—C83	106.4 (5)	C161—C162—H127	120.5
O9—C82—C91	107.1 (5)	C148—C163—C164	118.1 (6)
O9—C82—C97	107.6 (5)	C148—C163—C168	123.5 (5)
C83—C82—C91	113.3 (5)	C164—C163—C168	118.3 (6)
C83—C82—C97	112.5 (5)	C163—C164—C165	121.2 (6)
C91—C82—C97	109.6 (5)	C163—C164—H128	119.4
O11—C83—C82	109.2 (5)	C165—C164—H128	119.4
O11—C83—C84	101.6 (5)	C164—C165—C166	119.7 (7)
O11—C83—H53	108.7	C164—C165—H129	120.1
C82—C83—C84	119.3 (5)	C166—C165—H129	120.2
C82—C83—H53	108.8	C165—C166—C167	119.9 (7)
C84—C83—H53	108.7	C165—C166—H130	120.1
O12—C84—C83	104.0 (5)	C167—C166—H130	120.0
O12—C84—C85	110.8 (5)	C166—C167—C168	120.0 (7)
O12—C84—H54	107.9	C166—C167—H131	120.0
C83—C84—C85	117.7 (5)	C168—C167—H131	119.9
C83—C84—H54	108.0	C163—C168—C167	120.8 (6)
C85—C84—H54	108.0	C163—C168—H132	119.5
O10—C85—C84	107.6 (5)	C167—C168—H132	119.6
O10—C85—C103	105.2 (5)	C151—C169—C170	125.6 (6)
O10—C85—C109	110.9 (5)	C151—C169—C174	117.7 (6)
C84—C85—C103	112.8 (5)	C170—C169—C174	116.7 (7)
C84—C85—C109	111.3 (5)	C169—C170—C171	121.7 (7)
C103—C85—C109	108.8 (5)	C169—C170—H133	119.2
O11—C86—O12	104.9 (5)	C171—C170—H133	119.2
O11—C86—C87	111.7 (5)	C170—C171—C172	121.3 (8)
O11—C86—C90	109.0 (5)	C170—C171—H134	119.4
O12—C86—C87	112.7 (5)	C172—C171—H134	119.2
O12—C86—C90	113.2 (6)	C171—C172—C173	118.5 (8)
C87—C86—C90	105.3 (6)	C171—C172—H135	120.8
C86—C87—C88	103.0 (6)	C173—C172—H135	120.6
C86—C87—H55	111.0	C172—C173—C174	120.9 (8)
C86—C87—H56	110.9	C172—C173—H136	119.5
C88—C87—H55	111.1	C174—C173—H136	119.6
C88—C87—H56	111.0	C169—C174—C173	120.9 (8)
H55—C87—H56	109.6	C169—C174—H137	119.6
C87—C88—C89	106.1 (7)	C173—C174—H137	119.5
C87—C88—H57	110.3	C151—C175—C176	122.1 (6)
C87—C88—H58	110.3	C151—C175—C180	120.4 (6)
C89—C88—H57	110.2	C176—C175—C180	117.5 (6)
C89—C88—H58	110.2	C175—C176—C177	121.8 (7)
H57—C88—H58	109.6	C175—C176—H138	119.1
C88—C89—C90	108.0 (7)	C177—C176—H138	119.1
C88—C89—H59	110.0	C176—C177—C178	119.7 (7)
C88—C89—H60	109.9	C176—C177—H139	120.1
C90—C89—H59	109.8	C178—C177—H139	120.2
C90—C89—H60	109.7	C177—C178—C179	119.3 (8)
H59—C89—H60	109.4	C177—C178—H140	120.4
C86—C90—C89	103.6 (6)	C179—C178—H140	120.4
C86—C90—H61	111.0	C178—C179—C180	122.1 (8)
C86—C90—H62	111.0	C178—C179—H141	119.0
C89—C90—H61	111.0	C180—C179—H141	118.9
C89—C90—H62	111.0	C175—C180—C179	119.6 (7)
H61—C90—H62	109.3	C175—C180—H142	120.2
C82—C91—C92	117.2 (6)	C179—C180—H142	120.2

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H1···O1	0.82	1.95	2.734 (10)	160
O6—H2···O5	0.82	1.87	2.667 (8)	164
O9—H3···O2	0.82	1.94	2.700 (9)	155
O10—H4···O9	0.82	1.83	2.647 (8)	173
O13—H5···O3	0.82	1.91	2.719 (10)	168
O14—H6···O13	0.82	1.87	2.677 (9)	169
O17—H7···O4	0.82	1.89	2.709 (9)	172
O18—H8···O17	0.82	1.83	2.637 (7)	167

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(R,R)-(–)-trans-1,4-Dioxa­spiro­[4,4]­nonane-2,3-diyl­bis­(di­phenyl­methanol)–N-allyl-N-propyl-3-oxo­cyclo­hexene-1-carbox­amide (2/1)

Supporting information

Key indicators

checkCIF/PLATON results

(R,R)-(–)-trans-1,4-Dioxaspiro[4,4]nonane-2,3-diylbis(diphenylmethanol)–N-allyl-N-propyl-3-oxocyclohexene-1-carboxamide (2/1)