Methyl 3,4,6-tri-O-acetyl-2-de­oxy-2-azido-α-D-galacto­pyranosyl-(1→2)-[3,4,6-tri-O-acetyl-2-de­oxy-2-phthalimido-β-D-glucopyranosyl-(1→3)]-4-O-benzoyl-α-L-rhamnopyran­oside n-hexane 0.1-solvate

The title compound, C₅₁H₅₆N₄O₂₁·0.1C₆H₁₄, crystallizes with two independent protected tris­accharide mol­ecules and a partially occupied hexane solvent mol­ecule in the asymmetric unit. The major conformational difference between the two tris­accharide mol­ecules involves the O-acetyl group at the exocyclic primary C atom of the galactosyl residue.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.009 Å
• Disorder in solvent or counterion
• R factor = 0.067
• wR factor = 0.187
• Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       7.52 Ratio

Author Response: This is related to the large amount of disorder in the crystal.

PLAT220_ALERT_2_A Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       6.76 Ratio

Author Response: This is related to the large amount of disorder in the crystal.

PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.50 Ratio

Author Response: This is related to the large amount of disorder in the crystal.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.40 Ratio

Author Response: This is related to the large amount of disorder in the crystal.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.54 Ratio

Author Response: This is related to the large amount of disorder in the crystal.

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for       C24A

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT413_ALERT_2_A Short Inter XH3 .. XHn     H34C   ..  H70B    ..       1.87 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

PLAT413_ALERT_2_A Short Inter XH3 .. XHn     H36A   ..  H75A    ..       1.46 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

PLAT413_ALERT_2_A Short Inter XH3 .. XHn     H56B   ..  H75C    ..       1.81 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

PLAT432_ALERT_2_A Short Inter X...Y Contact  O26A   ..  C73     ..       2.68 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder.

PLAT432_ALERT_2_A Short Inter X...Y Contact  C36    ..  C75     ..       2.87 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder.

Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !
PLAT149_ALERT_3_B su on the  alpha   Angle is Too Large (x 100) ..          7 Deg.
PLAT149_ALERT_3_B su on the  gamma   Angle is Too Large (x 100) ..          6 Deg.
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       4.46 Ratio

Author Response: This is related to the large amount of disorder in the crystal.

PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        O56
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C53A

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C56

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT411_ALERT_2_B Short Inter H...H Contact  H26A   ..  H72A    ..       1.90 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

PLAT411_ALERT_2_B Short Inter H...H Contact  H66A   ..  H71B    ..       1.96 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H33C   ..  H63C    ..       2.09 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H36B   ..  H75A    ..       1.91 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H63B   ..  H70B    ..       2.07 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H66F   ..  H75B    ..       1.90 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C14D
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O53
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       N52A
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C32C

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C34A

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C53

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C54A

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C62H

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C63A

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C64A

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C66B

Author Response: This is related to the large amount of disorder in the crystal, C24A is the carbonyl carbon in a o-acetyl protecting group and it is perfectly natural that the methyl carbon has considerably larger ADP

PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.74
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      20.00 Perc.
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C44B   -C44G          1.36 Ang.
PLAT335_ALERT_2_C Large Benzene C-C Range .......  C32C   -C32H          0.17 Ang.
PLAT335_ALERT_2_C Large Benzene C-C Range .......  C62C   -C62H          0.19 Ang.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C34B
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C53B
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C63B
PLAT432_ALERT_2_C Short Inter X...Y Contact  O26A   ..  C72     ..       2.96 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder.

PLAT432_ALERT_2_C Short Inter X...Y Contact  O33A   ..  C72     ..       3.01 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder.

PLAT432_ALERT_2_C Short Inter X...Y Contact  C66D   ..  C75     ..       3.12 Ang.

Author Response: This is related to the large amount of disorder of the solvent molecule in the crystal. The hydrogens were also ceometrically fixed with AFIX 33 (in SHelxl97) instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder.

PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         51
            C22 -N22A-N22B-N22C  167.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        206
            C52 -N52A-N52B-N52C   18.00  0.00   1.555   1.555   1.555   1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3
              C6 H14

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C103.2 H114.8 N8 O42
            Atom count from _chemical_formula_moiety:C51.6 H57.4 N4 O21
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           25.96
           From the CIF: _reflns_number_total              20079
           Count of symmetry unique reflns        10739
           Completeness (_total/calc)            186.97%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      9340
           Fraction of Friedel pairs measured     0.870
           Are heavy atom types Z>Si present         no
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C15    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C21    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C22    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C23    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C24    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C25    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C31    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C32    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C33    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C34    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C35    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C42    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C43    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C44    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C45    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C51    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C52    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C53    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C54    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C55    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C61    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C62    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C63    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C64    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C65    = .          R

  11 ALERT level A = In general: serious problem
  13 ALERT level B = Potentially serious problem
  30 ALERT level C = Check and explain
  32 ALERT level G = General alerts; check

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

---

Computing details

Data collection: EXPOSE in IPDS-I Software (Stoe & Cie, 1997); cell refinement: CELL in IPDS-I Software; data reduction: INTEGRATE in IPDS-I Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, (1996); software used to prepare material for publication: PLATON (Spek, 2003).

Methyl 3,4,6-tri-O-acetyl-2-deoxy-2-azido-α-D-galactopyranosyl- (1→2)-[3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D– glucopyranosyl-(1→3)]-4-O-benzoyl-α-L– rhamnopyranoside n-hexane 0.1-solvate

Crystal data

C51H56N4O21·0.1C6H14	Z = 2
Mr = 1069.62	F(000) = 1126
Triclinic, P1	Dx = 1.294 Mg m^−3
Hall symbol: P 1	Mo Kα radiation, λ = 0.71070 Å
a = 11.344 (4) Å	Cell parameters from 854 reflections
b = 13.152 (9) Å	θ = 1.8–26.0°
c = 20.863 (8) Å	µ = 0.10 mm^−1
α = 77.99 (7)°	T = 293 K
β = 81.52 (4)°	Prism, colourless
γ = 64.67 (6)°	0.25 × 0.20 × 0.10 mm
V = 2746 (3) Å^3

Data collection

Stoe IPDS diffractometer	10276 reflections with I > 2σ(I)
Radiation source: Rotating anode	Rint = 0.075
Graphite monochromator	θmax = 26.0°, θmin = 1.7°
Detector resolution: 6 pixels mm^-1	h = −13→13
φ scans	k = −16→16
37967 measured reflections	l = −25→25
20079 independent reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.067	H-atom parameters constrained
wR(F^2) = 0.187	w = 1/[σ^2(Fo^2) + (0.1119P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.86	(Δ/σ)max = 0.001
20079 reflections	Δρmax = 0.36 e Å^−3
1394 parameters	Δρmin = −0.27 e Å^−3
427 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0179 (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.

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C11	0.2966 (5)	0.8716 (4)	0.9896 (2)	0.0566 (11)
H11	0.2184	0.8583	0.9885	0.068*
O11	0.2923 (3)	0.9704 (3)	0.94445 (17)	0.0669 (9)
C11A	0.1658 (7)	1.0631 (6)	0.9484 (4)	0.102 (2)
H11A	0.1656	1.1287	0.9178	0.153*
H11B	0.1464	1.0810	0.9922	0.153*
H11C	0.1009	1.0415	0.9380	0.153*
C12	0.4206 (4)	0.7739 (4)	0.9657 (2)	0.0505 (10)
H12	0.4143	0.7729	0.9195	0.061*
O12	0.4291 (3)	0.6659 (3)	1.00437 (15)	0.0577 (8)
C13	0.5450 (4)	0.7841 (4)	0.9724 (2)	0.0475 (10)
H13	0.5494	0.8508	0.9426	0.057*
O13	0.6563 (3)	0.6792 (3)	0.95717 (15)	0.0555 (8)
C14	0.5519 (5)	0.7933 (4)	1.0443 (2)	0.0593 (11)
H14	0.5637	0.7218	1.0739	0.071*
O14	0.6577 (3)	0.8263 (3)	1.04613 (16)	0.0632 (8)
C14A	0.7643 (5)	0.7609 (5)	1.0842 (3)	0.0686 (13)
O14A	0.7728 (5)	0.6611 (4)	1.1103 (2)	0.0997 (13)
C14B	0.8427 (5)	0.8117 (5)	1.0919 (2)	0.0636 (12)
C14C	0.9605 (6)	0.7525 (5)	1.1192 (3)	0.0773 (15)
H14C	0.9887	0.6739	1.1308	0.093*
C14D	1.0375 (8)	0.7978 (7)	1.1304 (4)	0.104 (2)
H14D	1.1132	0.7525	1.1523	0.125*
C14E	1.0043 (7)	0.9181 (6)	1.1087 (3)	0.0912 (17)
H14E	1.0572	0.9524	1.1153	0.109*
C14F	0.8891 (7)	0.9789 (7)	1.0775 (3)	0.0950 (18)
H14F	0.8601	1.0572	1.0641	0.114*
C14G	0.8137 (6)	0.9197 (5)	1.0660 (3)	0.0769 (15)
H14G	0.7432	0.9587	1.0397	0.092*
C15	0.4256 (5)	0.8925 (5)	1.0634 (3)	0.0663 (13)
H15	0.4234	0.9633	1.0357	0.080*
O15	0.3133 (4)	0.8803 (3)	1.05535 (17)	0.0675 (9)
C16	0.4219 (7)	0.9038 (6)	1.1354 (3)	0.0893 (17)
H16A	0.3433	0.9672	1.1461	0.134*
H16B	0.4965	0.9160	1.1421	0.134*
H16C	0.4237	0.8351	1.1632	0.134*
C21	0.3437 (5)	0.6256 (4)	0.9876 (2)	0.0543 (11)
H21	0.2535	0.6832	0.9898	0.065*
C22	0.3579 (5)	0.5181 (4)	1.0371 (2)	0.0626 (12)
H22	0.3027	0.4859	1.0246	0.075*
N22A	0.3087 (5)	0.5505 (5)	1.1023 (2)	0.0829 (13)
N22B	0.3732 (5)	0.5793 (4)	1.1284 (2)	0.0730 (12)
N22C	0.4251 (6)	0.6122 (5)	1.1591 (3)	0.0897 (15)
C23	0.5003 (5)	0.4249 (5)	1.0392 (3)	0.0657 (12)
H23	0.5622	0.4478	1.0538	0.079*
O23	0.4926 (4)	0.3288 (3)	1.0768 (2)	0.0894 (11)
C23A	0.5902 (10)	0.2589 (7)	1.1226 (4)	0.108 (2)
O23A	0.6669 (8)	0.2840 (6)	1.1274 (4)	0.149 (3)
C23B	0.5660 (8)	0.1621 (7)	1.1542 (4)	0.110 (2)
H23A	0.4875	0.1667	1.1392	0.165*
H23B	0.5561	0.1603	1.2008	0.165*
H23C	0.6382	0.0939	1.1437	0.165*
C24	0.5316 (6)	0.3983 (5)	0.9694 (3)	0.0716 (13)
H24	0.6228	0.3430	0.9663	0.086*
O24	0.4505 (5)	0.3480 (4)	0.9502 (2)	0.0985 (13)
C24A	0.5010 (13)	0.2314 (8)	0.9582 (4)	0.137 (3)
O24A	0.6125 (9)	0.1727 (6)	0.9724 (4)	0.154 (2)
C24B	0.395 (2)	0.1970 (15)	0.9512 (13)	0.344 (17)
H24A	0.3190	0.2636	0.9372	0.517*
H24B	0.3748	0.1584	0.9927	0.517*
H24C	0.4240	0.1469	0.9192	0.517*
C25	0.5189 (5)	0.5075 (4)	0.9178 (2)	0.0639 (12)
H25	0.5791	0.5394	0.9245	0.077*
O25	0.3808 (3)	0.5909 (3)	0.92068 (15)	0.0581 (8)
C26	0.5352 (5)	0.4810 (4)	0.8445 (2)	0.0648 (13)
H26A	0.5051	0.4228	0.8429	0.078*
H26B	0.4881	0.5492	0.8143	0.078*
O26	0.6820 (6)	0.4389 (5)	0.8292 (3)	0.1227 (16)
C26A	0.7397 (14)	0.3364 (13)	0.8062 (6)	0.210 (7)
O26A	0.6696 (19)	0.2911 (15)	0.8044 (12)	0.374 (12)
C26B	0.8819 (9)	0.3132 (7)	0.7926 (5)	0.123 (3)
H26C	0.8932	0.3818	0.7917	0.185*
H26D	0.9123	0.2877	0.7510	0.185*
H26E	0.9312	0.2554	0.8266	0.185*
C31	0.7583 (4)	0.6934 (4)	0.9168 (2)	0.0508 (10)
H31	0.7946	0.7338	0.9369	0.061*
C32	0.8588 (4)	0.5769 (3)	0.9103 (2)	0.0454 (9)
H32	0.8109	0.5407	0.8950	0.055*
N32	0.9147 (4)	0.5017 (3)	0.96741 (18)	0.0551 (9)
C32A	1.0002 (5)	0.5170 (4)	1.0041 (2)	0.0580 (11)
O32A	1.0340 (4)	0.5967 (3)	0.99190 (18)	0.0759 (10)
C32B	0.8967 (5)	0.4050 (4)	0.9961 (3)	0.0634 (12)
O32B	0.8369 (5)	0.3679 (4)	0.9680 (2)	0.0974 (13)
C32C	1.0338 (4)	0.4226 (4)	1.0548 (2)	0.0472 (10)
C32D	1.1141 (6)	0.3989 (5)	1.1100 (3)	0.0719 (14)
H32D	1.1453	0.4492	1.1188	0.086*
C32E	1.1377 (6)	0.2915 (5)	1.1479 (3)	0.0805 (15)
H32E	1.2045	0.2620	1.1764	0.097*
C32F	1.0746 (7)	0.2292 (6)	1.1468 (4)	0.0914 (18)
H32F	1.0877	0.1661	1.1795	0.110*
C32G	0.9888 (7)	0.2521 (5)	1.0993 (3)	0.0854 (17)
H32G	0.9439	0.2081	1.0971	0.102*
C32H	0.9794 (6)	0.3524 (5)	1.0547 (3)	0.0681 (13)
C33	0.9619 (4)	0.5804 (4)	0.8527 (2)	0.0492 (10)
H33	1.0205	0.6087	0.8656	0.059*
O33	1.0352 (3)	0.4641 (3)	0.84220 (15)	0.0577 (8)
C33A	1.1644 (6)	0.4334 (5)	0.8245 (3)	0.0745 (15)
O33A	1.2218 (5)	0.4863 (5)	0.8205 (3)	0.1066 (14)
C33B	1.2188 (8)	0.3135 (6)	0.8003 (4)	0.103 (2)
H33A	1.1538	0.2830	0.8105	0.155*
H33B	1.2964	0.2618	0.8221	0.155*
H33C	1.2390	0.3233	0.7537	0.155*
C34	0.8964 (5)	0.6573 (4)	0.7904 (2)	0.0532 (10)
H34	0.8433	0.6269	0.7741	0.064*
O34	0.9910 (3)	0.6727 (3)	0.74099 (15)	0.0602 (8)
C34A	1.0186 (5)	0.6182 (5)	0.6874 (2)	0.0678 (13)
O34A	0.9799 (5)	0.5465 (4)	0.6873 (2)	0.0954 (12)
C34B	1.0979 (8)	0.6630 (7)	0.6344 (4)	0.106 (2)
H34A	1.1141	0.7201	0.6490	0.159*
H34B	1.0505	0.6957	0.5954	0.159*
H34C	1.1796	0.6015	0.6251	0.159*
C35	0.8110 (5)	0.7733 (4)	0.8117 (2)	0.0517 (10)
H35	0.8625	0.7982	0.8335	0.062*
O35	0.7050 (3)	0.7597 (3)	0.85645 (15)	0.0593 (8)
C36	0.7499 (5)	0.8619 (4)	0.7513 (2)	0.0611 (12)
H36A	0.6793	0.9282	0.7663	0.073*
H36B	0.8155	0.8862	0.7268	0.073*
O36	0.6991 (3)	0.8196 (3)	0.70759 (15)	0.0581 (8)
C36A	0.6833 (6)	0.8791 (5)	0.6441 (3)	0.0737 (15)
H36C	0.7598	0.8942	0.6276	0.088*
H36D	0.6078	0.9515	0.6435	0.088*
C36B	0.6648 (5)	0.8094 (4)	0.6020 (2)	0.0612 (12)
C36C	0.6624 (6)	0.7022 (5)	0.6235 (3)	0.0704 (14)
H36E	0.6749	0.6686	0.6673	0.084*
C36D	0.6412 (7)	0.6444 (5)	0.5791 (3)	0.0918 (18)
H36F	0.6370	0.5740	0.5930	0.110*
C36E	0.6270 (6)	0.6969 (5)	0.5141 (3)	0.0827 (16)
H36G	0.6218	0.6577	0.4830	0.099*
C36F	0.6205 (6)	0.8035 (5)	0.4949 (3)	0.0714 (14)
H36H	0.6005	0.8398	0.4521	0.086*
C36G	0.6427 (5)	0.8587 (5)	0.5366 (2)	0.0637 (12)
H36I	0.6432	0.9302	0.5215	0.076*
C41	0.9864 (5)	0.7880 (4)	0.4214 (2)	0.0541 (11)
H41	0.8946	0.8007	0.4217	0.065*
O41	1.0526 (3)	0.6913 (3)	0.46610 (16)	0.0664 (9)
C41A	1.0154 (8)	0.6005 (6)	0.4603 (4)	0.103 (2)
H41A	1.0610	0.5335	0.4909	0.154*
H41B	1.0379	0.5834	0.4164	0.154*
H41C	0.9229	0.6246	0.4699	0.154*
C42	0.9969 (4)	0.8899 (4)	0.4455 (2)	0.0498 (10)
H42	0.9640	0.8928	0.4915	0.060*
O42	0.9217 (3)	0.9940 (3)	0.40457 (15)	0.0561 (8)
C43	1.1374 (5)	0.8782 (4)	0.4369 (2)	0.0514 (10)
H43	1.1908	0.8117	0.4672	0.062*
O43	1.1339 (3)	0.9817 (2)	0.45428 (14)	0.0531 (7)
C44	1.1923 (5)	0.8654 (4)	0.3687 (2)	0.0573 (11)
H44	1.1479	0.9364	0.3390	0.069*
O44	1.3293 (3)	0.8375 (3)	0.36457 (16)	0.0589 (8)
C44A	1.3815 (5)	0.9015 (5)	0.3236 (2)	0.0625 (12)
O44A	1.3151 (4)	0.9984 (4)	0.2945 (2)	0.0876 (11)
C44B	1.5271 (5)	0.8461 (5)	0.3149 (3)	0.0681 (13)
C44C	1.5946 (7)	0.9090 (6)	0.2875 (3)	0.0844 (16)
H44C	1.5497	0.9872	0.2749	0.101*
C44D	1.7270 (7)	0.8605 (6)	0.2779 (3)	0.0938 (18)
H44D	1.7728	0.9043	0.2584	0.113*
C44E	1.7912 (7)	0.7455 (6)	0.2975 (3)	0.0904 (17)
H44E	1.8808	0.7097	0.2880	0.109*
C44F	1.7265 (6)	0.6839 (6)	0.3304 (3)	0.0896 (17)
H44F	1.7719	0.6071	0.3467	0.108*
C44G	1.5884 (5)	0.7363 (5)	0.3402 (3)	0.0699 (14)
H44G	1.5419	0.6953	0.3636	0.084*
C45	1.1754 (6)	0.7652 (5)	0.3477 (3)	0.0672 (13)
H45	1.2252	0.6961	0.3775	0.081*
O45	1.0503 (4)	0.7756 (3)	0.35523 (17)	0.0678 (9)
C46	1.2339 (9)	0.7457 (7)	0.2806 (4)	0.106 (2)
H46A	1.2222	0.6832	0.2699	0.159*
H46B	1.3255	0.7281	0.2787	0.159*
H46C	1.1918	0.8132	0.2496	0.159*
C51	0.7839 (4)	1.0377 (4)	0.4212 (2)	0.0520 (10)
H51	0.7510	0.9805	0.4196	0.062*
C52	0.7265 (5)	1.1407 (4)	0.3672 (2)	0.0595 (11)
H52	0.6327	1.1765	0.3795	0.071*
N52A	0.7367 (6)	1.1080 (5)	0.3033 (3)	0.0855 (14)
N52B	0.8483 (6)	1.0789 (4)	0.2767 (3)	0.0783 (12)
N52C	0.9458 (7)	1.0503 (5)	0.2465 (3)	0.0975 (16)
C53	0.7767 (5)	1.2314 (4)	0.3635 (2)	0.0507 (10)
H53	0.8708	1.2025	0.3516	0.061*
O53	0.7075 (5)	1.3273 (4)	0.3195 (2)	0.0964 (12)
C53A	0.7896 (8)	1.3766 (5)	0.2798 (3)	0.0830 (16)
O53A	0.9017 (8)	1.3359 (7)	0.2953 (4)	0.155 (2)
C53B	0.7004 (11)	1.4664 (8)	0.2353 (5)	0.139 (3)
H53A	0.6166	1.4628	0.2425	0.209*
H53B	0.7337	1.4571	0.1908	0.209*
H53C	0.6916	1.5389	0.2429	0.209*
C54	0.7430 (6)	1.2657 (4)	0.4371 (2)	0.0668 (13)
H54	0.7773	1.3213	0.4403	0.080*
O54	0.5983 (5)	1.3144 (4)	0.4499 (2)	0.0943 (12)
C54A	0.5325 (10)	1.4337 (7)	0.4405 (3)	0.110 (2)
O54A	0.5945 (8)	1.4888 (5)	0.4280 (3)	0.145 (2)
C54B	0.3928 (12)	1.4591 (11)	0.4431 (7)	0.185 (5)
H54A	0.3803	1.3900	0.4579	0.277*
H54B	0.3612	1.4919	0.4000	0.277*
H54C	0.3454	1.5121	0.4729	0.277*
C55	0.7998 (5)	1.1590 (4)	0.4887 (2)	0.0606 (12)
H55	0.8955	1.1264	0.4848	0.073*
O55	0.7508 (3)	1.0728 (3)	0.48559 (16)	0.0645 (9)
C56	0.7468 (5)	1.1830 (4)	0.5604 (2)	0.0625 (12)
H56A	0.6522	1.2124	0.5644	0.075*
H56B	0.7818	1.1134	0.5918	0.075*
O56	0.7860 (9)	1.2600 (7)	0.5713 (4)	0.151 (2)
C56A	0.8740 (15)	1.2451 (15)	0.5984 (6)	0.165 (4)
O56A	0.9361 (14)	1.1462 (12)	0.6135 (6)	0.237 (5)
C56B	0.9067 (9)	1.3454 (8)	0.6099 (5)	0.127 (3)
H56C	0.9677	1.3173	0.6435	0.191*
H56D	0.8279	1.4058	0.6235	0.191*
H56E	0.9444	1.3738	0.5699	0.191*
C61	1.2332 (4)	0.9665 (3)	0.4934 (2)	0.0435 (9)
H61	1.3199	0.9261	0.4727	0.052*
C62	1.2133 (4)	1.0828 (3)	0.49991 (19)	0.0414 (9)
H62	1.1213	1.1181	0.5157	0.050*
N62	1.2233 (4)	1.1579 (3)	0.44294 (19)	0.0554 (9)
C62A	1.1170 (6)	1.2611 (5)	0.4160 (3)	0.0697 (13)
O62A	1.0131 (4)	1.2945 (4)	0.4446 (2)	0.0922 (12)
C62B	1.3387 (5)	1.1429 (4)	0.4083 (2)	0.0556 (11)
O62B	1.4469 (4)	1.0665 (3)	0.41835 (17)	0.0703 (9)
C62C	1.1743 (5)	1.3148 (5)	0.3581 (3)	0.0679 (13)
C62D	1.1195 (6)	1.4160 (5)	0.3214 (3)	0.0754 (14)
H62D	1.0328	1.4651	0.3294	0.091*
C62E	1.2044 (7)	1.4466 (6)	0.2668 (3)	0.0893 (17)
H62E	1.1738	1.5127	0.2359	0.107*
C62F	1.3292 (6)	1.3703 (5)	0.2660 (3)	0.0779 (15)
H62F	1.3833	1.3909	0.2330	0.093*
C62G	1.3887 (5)	1.2732 (5)	0.3027 (2)	0.0664 (13)
H62G	1.4765	1.2269	0.2946	0.080*
C62H	1.3093 (4)	1.2418 (3)	0.3568 (2)	0.0451 (9)
C63	1.2897 (5)	1.0799 (4)	0.5575 (2)	0.0493 (10)
H63	1.3834	1.0510	0.5445	0.059*
O63	1.2432 (3)	1.1962 (3)	0.56989 (16)	0.0648 (9)
C63A	1.3273 (7)	1.2311 (5)	0.5855 (3)	0.0763 (15)
O63A	1.4447 (6)	1.1700 (5)	0.5911 (3)	0.1183 (16)
C63B	1.2624 (9)	1.3474 (6)	0.6055 (4)	0.108 (2)
H63A	1.1713	1.3806	0.5973	0.162*
H63B	1.3031	1.3953	0.5805	0.162*
H63C	1.2713	1.3407	0.6514	0.162*
C64	1.2660 (5)	1.0045 (4)	0.6191 (2)	0.0567 (11)
H64	1.1744	1.0358	0.6361	0.068*
O64	1.3532 (3)	0.9856 (3)	0.66823 (16)	0.0639 (8)
C64A	1.2988 (6)	1.0440 (5)	0.7221 (2)	0.0699 (14)
O64A	1.1871 (5)	1.1144 (4)	0.7224 (2)	0.0933 (12)
C64B	1.3953 (8)	0.9965 (7)	0.7748 (3)	0.103 (2)
H64A	1.4770	0.9425	0.7586	0.155*
H64B	1.3617	0.9594	0.8128	0.155*
H64C	1.4086	1.0575	0.7865	0.155*
C65	1.3067 (4)	0.8858 (3)	0.59845 (19)	0.0441 (9)
H65	1.3938	0.8624	0.5755	0.053*
O65	1.2124 (3)	0.9018 (2)	0.55402 (15)	0.0547 (7)
C66	1.3088 (5)	0.7991 (4)	0.6573 (2)	0.0546 (11)
H66A	1.3170	0.7306	0.6430	0.066*
H66B	1.3853	0.7797	0.6808	0.066*
O66	1.1956 (3)	0.8357 (3)	0.70129 (14)	0.0576 (8)
C66A	1.2042 (6)	0.7781 (5)	0.7667 (2)	0.0708 (14)
H66C	1.2847	0.7673	0.7837	0.085*
H66D	1.2041	0.7038	0.7687	0.085*
C66B	1.0905 (5)	0.8479 (4)	0.8065 (2)	0.0543 (11)
C66C	0.9942 (6)	0.9534 (5)	0.7845 (3)	0.0728 (14)
H66E	0.9935	0.9847	0.7402	0.087*
C66D	0.8959 (6)	1.0139 (5)	0.8304 (3)	0.0810 (16)
H66F	0.8350	1.0875	0.8169	0.097*
C66E	0.8920 (7)	0.9636 (6)	0.8931 (3)	0.0847 (16)
H66G	0.8258	1.0020	0.9225	0.102*
C66F	0.9825 (6)	0.8583 (5)	0.9144 (3)	0.0737 (14)
H66H	0.9763	0.8241	0.9578	0.088*
C66G	1.0847 (6)	0.8011 (5)	0.8718 (2)	0.0664 (13)
H66I	1.1495	0.7308	0.8874	0.080*
C70	0.439 (5)	1.517 (5)	0.6081 (13)	0.139 (7)	0.20
H70A	0.4362	1.5868	0.5820	0.209*	0.20
H70B	0.3572	1.5118	0.6074	0.209*	0.20
H70C	0.5082	1.4536	0.5904	0.209*	0.20
C71	0.465 (5)	1.512 (3)	0.6802 (13)	0.139 (7)	0.20
H71A	0.5528	1.5047	0.6827	0.167*	0.20
H71B	0.4033	1.5810	0.6966	0.167*	0.20
C72	0.446 (4)	1.408 (3)	0.7197 (15)	0.139 (7)	0.20
H72A	0.4486	1.4060	0.7662	0.167*	0.20
H72B	0.3620	1.4114	0.7122	0.167*	0.20
C73	0.554 (4)	1.304 (3)	0.6980 (18)	0.139 (7)	0.20
H73A	0.5592	1.3187	0.6503	0.167*	0.20
H73B	0.6341	1.3008	0.7112	0.167*	0.20
C74	0.561 (4)	1.187 (3)	0.7169 (18)	0.139 (7)	0.20
H74A	0.5187	1.1715	0.6850	0.167*	0.20
H74B	0.5137	1.1802	0.7593	0.167*	0.20
C75	0.700 (4)	1.099 (4)	0.7208 (18)	0.139 (7)	0.20
H75A	0.7026	1.0316	0.7498	0.209*	0.20
H75B	0.7511	1.1297	0.7372	0.209*	0.20
H75C	0.7354	1.0813	0.6778	0.209*	0.20

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C11	0.058 (3)	0.057 (2)	0.052 (3)	−0.022 (2)	−0.005 (2)	−0.006 (2)
O11	0.071 (2)	0.0590 (19)	0.068 (2)	−0.0257 (17)	−0.0080 (17)	−0.0026 (16)
C11A	0.081 (4)	0.083 (4)	0.120 (5)	−0.018 (3)	−0.004 (4)	−0.007 (4)
C12	0.049 (2)	0.049 (2)	0.049 (2)	−0.0202 (19)	−0.0022 (19)	−0.0003 (18)
O12	0.062 (2)	0.0624 (18)	0.0517 (17)	−0.0307 (16)	−0.0070 (15)	−0.0017 (14)
C13	0.049 (2)	0.048 (2)	0.043 (2)	−0.0165 (19)	−0.0023 (18)	−0.0112 (18)
O13	0.0559 (19)	0.0548 (17)	0.0542 (18)	−0.0231 (15)	0.0013 (15)	−0.0082 (14)
C14	0.059 (3)	0.068 (3)	0.053 (3)	−0.028 (2)	0.001 (2)	−0.011 (2)
O14	0.062 (2)	0.0630 (19)	0.065 (2)	−0.0251 (16)	−0.0070 (16)	−0.0092 (16)
C14A	0.066 (3)	0.080 (3)	0.064 (3)	−0.033 (3)	−0.008 (3)	−0.012 (3)
O14A	0.105 (3)	0.091 (3)	0.105 (3)	−0.044 (3)	−0.021 (3)	0.001 (2)
C14B	0.062 (3)	0.073 (3)	0.057 (3)	−0.029 (3)	−0.001 (2)	−0.010 (2)
C14C	0.075 (4)	0.080 (4)	0.076 (4)	−0.030 (3)	−0.008 (3)	−0.012 (3)
C14D	0.098 (5)	0.109 (5)	0.105 (5)	−0.038 (4)	−0.025 (4)	−0.015 (4)
C14E	0.086 (4)	0.090 (4)	0.102 (5)	−0.037 (3)	−0.010 (4)	−0.022 (3)
C14F	0.091 (5)	0.109 (5)	0.095 (4)	−0.048 (4)	−0.005 (4)	−0.022 (4)
C14G	0.078 (4)	0.088 (4)	0.065 (3)	−0.041 (3)	−0.007 (3)	0.003 (3)
C15	0.059 (3)	0.069 (3)	0.066 (3)	−0.020 (2)	−0.003 (2)	−0.015 (2)
O15	0.066 (2)	0.073 (2)	0.065 (2)	−0.0309 (18)	−0.0028 (17)	−0.0103 (17)
C16	0.087 (4)	0.100 (4)	0.080 (4)	−0.033 (4)	−0.004 (3)	−0.025 (3)
C21	0.057 (3)	0.060 (3)	0.048 (2)	−0.027 (2)	−0.007 (2)	−0.0037 (19)
C22	0.066 (3)	0.064 (3)	0.059 (3)	−0.031 (2)	−0.006 (2)	0.000 (2)
N22A	0.083 (4)	0.094 (4)	0.071 (3)	−0.041 (3)	−0.001 (2)	−0.005 (2)
N22B	0.072 (3)	0.078 (3)	0.066 (3)	−0.032 (3)	−0.004 (2)	−0.006 (2)
N22C	0.093 (4)	0.104 (4)	0.075 (3)	−0.046 (3)	−0.005 (3)	−0.008 (3)
C23	0.067 (3)	0.069 (3)	0.063 (3)	−0.032 (2)	−0.005 (2)	−0.009 (2)
O23	0.089 (3)	0.078 (2)	0.098 (3)	−0.031 (2)	−0.012 (2)	−0.011 (2)
C23A	0.114 (7)	0.088 (5)	0.100 (5)	−0.019 (4)	−0.016 (5)	−0.011 (4)
O23A	0.154 (6)	0.138 (5)	0.155 (6)	−0.062 (4)	−0.051 (5)	0.008 (4)
C23B	0.113 (6)	0.101 (5)	0.097 (5)	−0.030 (4)	−0.013 (4)	−0.004 (4)
C24	0.079 (4)	0.063 (3)	0.070 (3)	−0.028 (3)	−0.006 (3)	−0.008 (2)
O24	0.121 (4)	0.090 (3)	0.093 (3)	−0.051 (3)	−0.021 (3)	−0.005 (2)
C24A	0.186 (9)	0.085 (5)	0.142 (7)	−0.051 (5)	−0.053 (8)	−0.004 (5)
O24A	0.178 (6)	0.110 (4)	0.163 (6)	−0.044 (4)	−0.024 (5)	−0.022 (4)
C24B	0.32 (2)	0.177 (14)	0.60 (4)	−0.146 (15)	−0.23 (3)	0.03 (2)
C25	0.062 (3)	0.066 (3)	0.061 (3)	−0.023 (2)	−0.008 (2)	−0.010 (2)
O25	0.059 (2)	0.0595 (19)	0.0528 (17)	−0.0228 (15)	−0.0029 (15)	−0.0064 (14)
C26	0.078 (3)	0.062 (3)	0.046 (2)	−0.022 (3)	−0.003 (2)	−0.007 (2)
O26	0.106 (4)	0.134 (4)	0.108 (4)	−0.027 (3)	−0.009 (3)	−0.026 (3)
C26A	0.127 (7)	0.209 (13)	0.284 (17)	−0.031 (8)	0.011 (10)	−0.119 (14)
O26A	0.281 (15)	0.314 (17)	0.62 (4)	−0.163 (15)	0.009 (19)	−0.20 (2)
C26B	0.139 (6)	0.093 (5)	0.121 (6)	−0.029 (5)	−0.010 (5)	−0.025 (4)
C31	0.050 (3)	0.052 (2)	0.048 (2)	−0.020 (2)	−0.001 (2)	−0.0066 (19)
C32	0.049 (2)	0.044 (2)	0.042 (2)	−0.0193 (18)	−0.0084 (17)	0.0009 (17)
N32	0.057 (2)	0.055 (2)	0.051 (2)	−0.0218 (18)	−0.0080 (17)	−0.0037 (17)
C32A	0.061 (3)	0.058 (3)	0.055 (3)	−0.026 (2)	−0.004 (2)	−0.005 (2)
O32A	0.089 (3)	0.079 (2)	0.068 (2)	−0.046 (2)	−0.0138 (19)	0.0017 (18)
C32B	0.064 (3)	0.065 (3)	0.061 (3)	−0.031 (3)	−0.012 (2)	0.003 (2)
O32B	0.108 (3)	0.094 (3)	0.100 (3)	−0.051 (3)	−0.020 (3)	−0.006 (2)
C32C	0.048 (3)	0.054 (2)	0.042 (2)	−0.025 (2)	0.0010 (18)	−0.0046 (18)
C32D	0.072 (3)	0.082 (3)	0.068 (3)	−0.039 (3)	−0.012 (3)	−0.004 (3)
C32E	0.080 (4)	0.079 (4)	0.081 (4)	−0.035 (3)	−0.013 (3)	0.003 (3)
C32F	0.095 (5)	0.082 (4)	0.100 (4)	−0.038 (3)	−0.017 (4)	−0.008 (3)
C32G	0.095 (4)	0.066 (3)	0.095 (4)	−0.035 (3)	−0.026 (3)	0.005 (3)
C32H	0.070 (3)	0.066 (3)	0.072 (3)	−0.032 (3)	−0.003 (2)	−0.010 (2)
C33	0.051 (3)	0.050 (2)	0.045 (2)	−0.0194 (19)	−0.0028 (18)	−0.0074 (18)
O33	0.063 (2)	0.0568 (18)	0.0537 (18)	−0.0255 (15)	−0.0005 (15)	−0.0098 (14)
C33A	0.063 (4)	0.084 (4)	0.074 (4)	−0.025 (3)	−0.002 (3)	−0.019 (3)
O33A	0.090 (3)	0.115 (4)	0.113 (4)	−0.040 (3)	−0.003 (3)	−0.024 (3)
C33B	0.103 (5)	0.085 (4)	0.099 (5)	−0.013 (4)	−0.004 (4)	−0.025 (4)
C34	0.049 (3)	0.057 (2)	0.055 (2)	−0.023 (2)	−0.001 (2)	−0.011 (2)
O34	0.060 (2)	0.069 (2)	0.0515 (18)	−0.0274 (16)	0.0011 (15)	−0.0115 (15)
C34A	0.070 (4)	0.077 (3)	0.055 (3)	−0.029 (3)	−0.004 (2)	−0.012 (3)
O34A	0.101 (3)	0.099 (3)	0.091 (3)	−0.045 (3)	−0.001 (2)	−0.022 (2)
C34B	0.121 (6)	0.121 (6)	0.080 (4)	−0.054 (5)	0.007 (4)	−0.025 (4)
C35	0.052 (3)	0.050 (2)	0.051 (2)	−0.020 (2)	−0.0081 (19)	−0.0034 (19)
O35	0.064 (2)	0.0629 (19)	0.0512 (17)	−0.0271 (16)	−0.0084 (15)	−0.0031 (14)
C36	0.065 (3)	0.064 (3)	0.056 (3)	−0.029 (2)	−0.012 (2)	−0.004 (2)
O36	0.065 (2)	0.0673 (19)	0.0440 (16)	−0.0301 (16)	−0.0050 (14)	−0.0062 (14)
C36A	0.082 (4)	0.083 (4)	0.065 (3)	−0.044 (3)	−0.005 (3)	−0.008 (3)
C36B	0.064 (3)	0.067 (3)	0.055 (3)	−0.032 (3)	0.000 (2)	−0.008 (2)
C36C	0.074 (4)	0.068 (3)	0.063 (3)	−0.024 (3)	−0.011 (3)	−0.004 (2)
C36D	0.104 (5)	0.071 (4)	0.100 (4)	−0.034 (3)	−0.016 (4)	−0.011 (3)
C36E	0.086 (4)	0.083 (4)	0.080 (4)	−0.036 (3)	−0.001 (3)	−0.016 (3)
C36F	0.077 (4)	0.078 (3)	0.058 (3)	−0.032 (3)	−0.003 (3)	−0.008 (2)
C36G	0.059 (3)	0.070 (3)	0.058 (3)	−0.027 (3)	−0.004 (2)	−0.004 (2)
C41	0.059 (3)	0.052 (2)	0.051 (2)	−0.024 (2)	−0.006 (2)	−0.003 (2)
O41	0.070 (2)	0.061 (2)	0.062 (2)	−0.0244 (17)	−0.0084 (17)	−0.0011 (15)
C41A	0.129 (6)	0.081 (4)	0.104 (5)	−0.050 (4)	−0.019 (4)	−0.005 (3)
C42	0.053 (3)	0.051 (2)	0.045 (2)	−0.021 (2)	−0.0070 (19)	−0.0048 (18)
O42	0.0506 (18)	0.0615 (18)	0.0520 (17)	−0.0217 (15)	−0.0065 (14)	−0.0006 (14)
C43	0.057 (3)	0.051 (2)	0.048 (2)	−0.025 (2)	−0.004 (2)	−0.0062 (19)
O43	0.0543 (18)	0.0514 (17)	0.0563 (18)	−0.0224 (14)	−0.0090 (14)	−0.0093 (13)
C44	0.060 (3)	0.059 (3)	0.055 (3)	−0.028 (2)	−0.004 (2)	−0.008 (2)
O44	0.057 (2)	0.0589 (18)	0.0611 (19)	−0.0263 (16)	−0.0036 (15)	−0.0040 (15)
C44A	0.066 (3)	0.071 (3)	0.052 (3)	−0.031 (3)	−0.002 (2)	−0.009 (2)
O44A	0.081 (3)	0.085 (3)	0.085 (3)	−0.028 (2)	−0.005 (2)	−0.004 (2)
C44B	0.065 (3)	0.073 (3)	0.064 (3)	−0.027 (2)	0.000 (2)	−0.012 (3)
C44C	0.087 (4)	0.082 (4)	0.084 (4)	−0.038 (3)	0.007 (3)	−0.014 (3)
C44D	0.086 (4)	0.098 (4)	0.102 (5)	−0.044 (4)	0.008 (4)	−0.022 (4)
C44E	0.081 (4)	0.096 (4)	0.091 (4)	−0.035 (3)	0.015 (3)	−0.026 (3)
C44F	0.072 (4)	0.103 (4)	0.091 (4)	−0.037 (3)	−0.007 (3)	−0.009 (3)
C44G	0.066 (3)	0.069 (3)	0.067 (3)	−0.027 (3)	−0.006 (3)	0.005 (3)
C45	0.068 (3)	0.070 (3)	0.064 (3)	−0.029 (3)	−0.005 (2)	−0.011 (2)
O45	0.069 (2)	0.079 (2)	0.062 (2)	−0.0351 (18)	−0.0084 (17)	−0.0104 (17)
C46	0.128 (6)	0.103 (5)	0.091 (4)	−0.053 (5)	0.020 (4)	−0.037 (4)
C51	0.046 (3)	0.056 (3)	0.051 (2)	−0.021 (2)	−0.004 (2)	−0.0034 (19)
C52	0.055 (3)	0.062 (3)	0.060 (3)	−0.022 (2)	−0.012 (2)	−0.005 (2)
N52A	0.088 (4)	0.098 (4)	0.077 (3)	−0.043 (3)	−0.010 (3)	−0.012 (3)
N52B	0.080 (4)	0.086 (3)	0.075 (3)	−0.041 (3)	−0.010 (3)	−0.008 (3)
N52C	0.098 (4)	0.110 (4)	0.095 (4)	−0.054 (4)	0.001 (3)	−0.019 (3)
C53	0.048 (3)	0.051 (2)	0.050 (2)	−0.018 (2)	−0.0114 (19)	−0.0023 (19)
O53	0.101 (3)	0.086 (3)	0.091 (3)	−0.031 (2)	−0.014 (2)	−0.003 (2)
C53A	0.108 (5)	0.075 (4)	0.073 (4)	−0.047 (4)	−0.011 (3)	0.000 (3)
O53A	0.139 (5)	0.185 (7)	0.140 (5)	−0.075 (5)	−0.017 (4)	−0.003 (5)
C53B	0.169 (9)	0.115 (6)	0.129 (7)	−0.053 (6)	−0.040 (6)	−0.001 (5)
C54	0.076 (3)	0.065 (3)	0.059 (3)	−0.030 (3)	−0.002 (3)	−0.010 (2)
O54	0.091 (3)	0.080 (3)	0.097 (3)	−0.024 (2)	−0.004 (2)	−0.009 (2)
C54A	0.123 (6)	0.071 (4)	0.110 (5)	−0.016 (4)	−0.002 (5)	−0.012 (4)
O54A	0.167 (6)	0.100 (4)	0.155 (5)	−0.049 (4)	−0.003 (4)	−0.014 (4)
C54B	0.123 (6)	0.169 (10)	0.218 (13)	−0.025 (6)	0.005 (8)	−0.028 (9)
C55	0.066 (3)	0.058 (3)	0.059 (3)	−0.028 (2)	−0.005 (2)	−0.006 (2)
O55	0.066 (2)	0.067 (2)	0.0591 (19)	−0.0255 (17)	−0.0074 (16)	−0.0081 (15)
C56	0.067 (3)	0.068 (3)	0.043 (2)	−0.022 (3)	−0.002 (2)	−0.003 (2)
O56	0.183 (7)	0.176 (6)	0.135 (5)	−0.106 (5)	0.017 (5)	−0.058 (4)
C56A	0.154 (11)	0.211 (10)	0.171 (11)	−0.120 (9)	−0.006 (8)	−0.016 (10)
O56A	0.250 (11)	0.202 (8)	0.242 (11)	−0.084 (8)	−0.007 (8)	−0.025 (9)
C56B	0.107 (6)	0.152 (7)	0.116 (6)	−0.042 (5)	−0.007 (5)	−0.032 (5)
C61	0.046 (2)	0.041 (2)	0.044 (2)	−0.0200 (18)	−0.0045 (18)	−0.0038 (17)
C62	0.047 (2)	0.040 (2)	0.040 (2)	−0.0210 (18)	−0.0103 (17)	−0.0020 (16)
N62	0.056 (2)	0.052 (2)	0.056 (2)	−0.0220 (18)	−0.0028 (18)	−0.0050 (17)
C62A	0.055 (3)	0.072 (3)	0.079 (3)	−0.026 (3)	−0.005 (3)	−0.005 (3)
O62A	0.070 (3)	0.092 (3)	0.100 (3)	−0.026 (2)	0.007 (2)	−0.009 (2)
C62B	0.049 (3)	0.066 (3)	0.053 (3)	−0.024 (2)	−0.007 (2)	−0.006 (2)
O62B	0.061 (2)	0.073 (2)	0.068 (2)	−0.0231 (18)	0.0005 (17)	−0.0055 (17)
C62C	0.058 (3)	0.068 (3)	0.075 (3)	−0.022 (2)	−0.006 (2)	−0.012 (2)
C62D	0.074 (4)	0.071 (3)	0.075 (3)	−0.025 (3)	−0.010 (3)	−0.003 (3)
C62E	0.085 (4)	0.090 (4)	0.090 (4)	−0.035 (3)	−0.005 (3)	−0.011 (3)
C62F	0.080 (4)	0.075 (3)	0.075 (4)	−0.036 (3)	−0.002 (3)	0.002 (3)
C62G	0.060 (3)	0.074 (3)	0.059 (3)	−0.024 (3)	−0.006 (2)	−0.003 (2)
C62H	0.043 (2)	0.049 (2)	0.042 (2)	−0.0176 (18)	−0.0052 (18)	−0.0075 (17)
C63	0.053 (3)	0.054 (2)	0.043 (2)	−0.022 (2)	−0.0040 (19)	−0.0096 (18)
O63	0.070 (2)	0.0632 (19)	0.060 (2)	−0.0267 (17)	−0.0059 (17)	−0.0083 (16)
C63A	0.085 (4)	0.084 (4)	0.076 (4)	−0.046 (3)	0.001 (3)	−0.024 (3)
O63A	0.103 (4)	0.113 (4)	0.142 (4)	−0.047 (3)	−0.004 (3)	−0.025 (3)
C63B	0.129 (6)	0.091 (4)	0.115 (5)	−0.049 (4)	−0.006 (5)	−0.028 (4)
C64	0.059 (3)	0.058 (3)	0.054 (2)	−0.025 (2)	−0.003 (2)	−0.010 (2)
O64	0.066 (2)	0.065 (2)	0.0592 (19)	−0.0241 (17)	−0.0056 (16)	−0.0112 (15)
C64A	0.086 (4)	0.071 (3)	0.053 (3)	−0.034 (3)	−0.001 (3)	−0.009 (2)
O64A	0.091 (3)	0.091 (3)	0.088 (3)	−0.027 (2)	−0.001 (2)	−0.022 (2)
C64B	0.123 (6)	0.112 (5)	0.080 (4)	−0.050 (4)	−0.020 (4)	−0.015 (4)
C65	0.044 (2)	0.051 (2)	0.040 (2)	−0.0236 (19)	−0.0005 (18)	−0.0058 (17)
O65	0.0531 (19)	0.0534 (17)	0.0558 (18)	−0.0235 (15)	−0.0011 (14)	−0.0031 (14)
C66	0.052 (3)	0.062 (3)	0.048 (2)	−0.025 (2)	0.002 (2)	−0.007 (2)
O66	0.060 (2)	0.0649 (18)	0.0427 (16)	−0.0238 (16)	−0.0016 (14)	−0.0018 (13)
C66A	0.071 (3)	0.074 (3)	0.057 (3)	−0.024 (3)	0.001 (2)	−0.006 (2)
C66B	0.060 (3)	0.057 (3)	0.045 (2)	−0.024 (2)	−0.006 (2)	−0.004 (2)
C66C	0.075 (4)	0.066 (3)	0.073 (3)	−0.028 (3)	0.003 (3)	−0.009 (2)
C66D	0.086 (4)	0.076 (4)	0.078 (4)	−0.030 (3)	−0.002 (3)	−0.014 (3)
C66E	0.084 (4)	0.085 (4)	0.085 (4)	−0.033 (3)	−0.001 (3)	−0.020 (3)
C66F	0.081 (4)	0.077 (3)	0.063 (3)	−0.032 (3)	−0.006 (3)	−0.009 (3)
C66G	0.072 (3)	0.072 (3)	0.057 (3)	−0.032 (3)	−0.005 (2)	−0.009 (2)
C70	0.154 (16)	0.22 (2)	0.065 (8)	−0.107 (17)	0.018 (10)	−0.032 (11)
C71	0.154 (16)	0.22 (2)	0.065 (8)	−0.107 (17)	0.018 (10)	−0.032 (11)
C72	0.154 (16)	0.22 (2)	0.065 (8)	−0.107 (17)	0.018 (10)	−0.032 (11)
C73	0.154 (16)	0.22 (2)	0.065 (8)	−0.107 (17)	0.018 (10)	−0.032 (11)
C74	0.154 (16)	0.22 (2)	0.065 (8)	−0.107 (17)	0.018 (10)	−0.032 (11)
C75	0.154 (16)	0.22 (2)	0.065 (8)	−0.107 (17)	0.018 (10)	−0.032 (11)

Geometric parameters (Å, º)

C11—O11	1.424 (6)	C42—H42	0.9800
C11—O15	1.445 (6)	O42—C51	1.431 (6)
C11—C12	1.547 (7)	C43—O43	1.463 (5)
C11—H11	0.9800	C43—C44	1.479 (7)
O11—C11A	1.436 (7)	C43—H43	0.9800
C11A—H11A	0.9600	O43—C61	1.410 (5)
C11A—H11B	0.9600	C44—O44	1.430 (6)
C11A—H11C	0.9600	C44—C45	1.564 (7)
C12—O12	1.452 (6)	C44—H44	0.9800
C12—C13	1.503 (7)	O44—C44A	1.330 (6)
C12—H12	0.9800	C44A—O44A	1.246 (6)
O12—C21	1.400 (6)	C44A—C44B	1.493 (8)
C13—O13	1.474 (5)	C44B—C44G	1.333 (7)
C13—C14	1.544 (6)	C44B—C44C	1.347 (8)
C13—H13	0.9800	C44C—C44D	1.359 (9)
O13—C31	1.383 (5)	C44C—H44C	0.9300
C14—O14	1.447 (6)	C44D—C44E	1.369 (10)
C14—C15	1.537 (7)	C44D—H44D	0.9300
C14—H14	0.9800	C44E—C44F	1.339 (9)
O14—C14A	1.394 (6)	C44E—H44E	0.9300
C14A—O14A	1.279 (7)	C44F—C44G	1.418 (9)
C14A—C14B	1.363 (8)	C44F—H44F	0.9300
C14B—C14G	1.324 (8)	C44G—H44G	0.9300
C14B—C14C	1.366 (8)	C45—O45	1.354 (6)
C14C—C14D	1.318 (9)	C45—C46	1.482 (9)
C14C—H14C	0.9300	C45—H45	0.9800
C14D—C14E	1.446 (11)	C46—H46A	0.9600
C14D—H14D	0.9300	C46—H46B	0.9600
C14E—C14F	1.382 (10)	C46—H46C	0.9600
C14E—H14E	0.9300	C51—O55	1.457 (6)
C14F—C14G	1.451 (9)	C51—C52	1.533 (7)
C14F—H14F	0.9300	C51—H51	0.9800
C14G—H14G	0.9300	C52—N52A	1.459 (7)
C15—O15	1.388 (6)	C52—C53	1.511 (7)
C15—C16	1.534 (8)	C52—H52	0.9800
C15—H15	0.9800	N52A—N52B	1.235 (7)
C16—H16A	0.9600	N52B—N52C	1.140 (8)
C16—H16B	0.9600	C53—O53	1.390 (6)
C16—H16C	0.9600	C53—C54	1.637 (7)
C21—O25	1.504 (6)	C53—H53	0.9800
C21—C22	1.529 (7)	O53—C53A	1.428 (8)
C21—H21	0.9800	C53A—O53A	1.215 (9)
C22—N22A	1.470 (7)	C53A—C53B	1.442 (11)
C22—C23	1.555 (8)	C53B—H53A	0.9600
C22—H22	0.9800	C53B—H53B	0.9600
N22A—N22B	1.189 (7)	C53B—H53C	0.9600
N22B—N22C	1.180 (7)	C54—O54	1.489 (7)
C23—O23	1.372 (7)	C54—C55	1.531 (7)
C23—C24	1.524 (8)	C54—H54	0.9800
C23—H23	0.9800	O54—C54A	1.403 (9)
O23—C23A	1.434 (10)	C54A—O54A	1.179 (11)
C23A—O23A	1.079 (10)	C54A—C54B	1.469 (15)
C23A—C23B	1.424 (12)	C54B—H54A	0.9600
C23B—H23A	0.9600	C54B—H54B	0.9600
C23B—H23B	0.9600	C54B—H54C	0.9600
C23B—H23C	0.9600	C55—O55	1.477 (6)
C24—O24	1.478 (7)	C55—C56	1.569 (7)
C24—C25	1.571 (8)	C55—H55	0.9800
C24—H24	0.9800	C56—O56	1.337 (9)
O24—C24A	1.370 (10)	C56—H56A	0.9700
C24A—O24A	1.210 (12)	C56—H56B	0.9700
C24A—C24B	1.485 (19)	O56—C56A	1.143 (14)
C24B—H24A	0.9600	C56A—O56A	1.182 (17)
C24B—H24B	0.9600	C56A—C56B	1.586 (17)
C24B—H24C	0.9600	C56B—H56C	0.9600
C25—O25	1.480 (6)	C56B—H56D	0.9600
C25—C26	1.605 (7)	C56B—H56E	0.9600
C25—H25	0.9800	C61—O65	1.419 (5)
C26—O26	1.520 (8)	C61—C62	1.480 (6)
C26—H26A	0.9700	C61—H61	0.9800
C26—H26B	0.9700	C62—N62	1.403 (6)
O26—C26A	1.378 (15)	C62—C63	1.566 (6)
C26A—O26A	1.189 (18)	C62—H62	0.9800
C26A—C26B	1.502 (17)	N62—C62B	1.354 (6)
C26B—H26C	0.9600	N62—C62A	1.447 (7)
C26B—H26D	0.9600	C62A—O62A	1.181 (7)
C26B—H26E	0.9600	C62A—C62C	1.479 (8)
C31—O35	1.424 (5)	C62B—O62B	1.223 (6)
C31—C32	1.487 (6)	C62B—C62H	1.453 (7)
C31—H31	0.9800	C62C—C62D	1.324 (8)
C32—N32	1.412 (6)	C62C—C62H	1.417 (7)
C32—C33	1.556 (6)	C62D—C62E	1.485 (9)
C32—H32	0.9800	C62D—H62D	0.9300
N32—C32B	1.373 (6)	C62E—C62F	1.340 (9)
N32—C32A	1.421 (6)	C62E—H62E	0.9300
C32A—O32A	1.230 (6)	C62F—C62G	1.296 (8)
C32A—C32C	1.404 (7)	C62F—H62F	0.9300
C32B—O32B	1.250 (7)	C62G—C62H	1.442 (7)
C32B—C32H	1.512 (8)	C62G—H62G	0.9300
C32C—C32H	1.313 (7)	C63—O63	1.455 (6)
C32C—C32D	1.474 (7)	C63—C64	1.518 (7)
C32D—C32E	1.402 (8)	C63—H63	0.9800
C32D—H32D	0.9300	O63—C63A	1.326 (7)
C32E—C32F	1.304 (9)	C63A—O63A	1.234 (8)
C32E—H32E	0.9300	C63A—C63B	1.506 (9)
C32F—C32G	1.389 (9)	C63B—H63A	0.9600
C32F—H32F	0.9300	C63B—H63B	0.9600
C32G—C32H	1.420 (8)	C63B—H63C	0.9600
C32G—H32G	0.9300	C64—O64	1.439 (6)
C33—O33	1.440 (6)	C64—C65	1.562 (6)
C33—C34	1.536 (6)	C64—H64	0.9800
C33—H33	0.9800	O64—C64A	1.408 (6)
O33—C33A	1.357 (7)	C64A—O64A	1.207 (7)
C33A—O33A	1.124 (7)	C64A—C64B	1.511 (9)
C33A—C33B	1.591 (9)	C64B—H64A	0.9600
C33B—H33A	0.9600	C64B—H64B	0.9600
C33B—H33B	0.9600	C64B—H64C	0.9600
C33B—H33C	0.9600	C65—O65	1.438 (5)
C34—O34	1.424 (6)	C65—C66	1.487 (6)
C34—C35	1.535 (6)	C65—H65	0.9800
C34—H34	0.9800	C66—O66	1.424 (6)
O34—C34A	1.378 (6)	C66—H66A	0.9700
C34A—O34A	1.199 (7)	C66—H66B	0.9700
C34A—C34B	1.505 (9)	O66—C66A	1.412 (6)
C34B—H34A	0.9600	C66A—C66B	1.477 (7)
C34B—H34B	0.9600	C66A—H66C	0.9700
C34B—H34C	0.9600	C66A—H66D	0.9700
C35—O35	1.461 (6)	C66B—C66G	1.378 (7)
C35—C36	1.544 (7)	C66B—C66C	1.384 (7)
C35—H35	0.9800	C66C—C66D	1.426 (8)
C36—O36	1.453 (6)	C66C—H66E	0.9300
C36—H36A	0.9700	C66D—C66E	1.340 (9)
C36—H36B	0.9700	C66D—H66F	0.9300
O36—C36A	1.385 (6)	C66E—C66F	1.354 (9)
C36A—C36B	1.486 (7)	C66E—H66G	0.9300
C36A—H36C	0.9700	C66F—C66G	1.389 (8)
C36A—H36D	0.9700	C66F—H66H	0.9300
C36B—C36G	1.392 (7)	C66G—H66I	0.9300
C36B—C36C	1.398 (7)	C70—C71	1.558 (19)
C36C—C36D	1.419 (9)	C70—H70A	0.9600
C36C—H36E	0.9300	C70—H70B	0.9600
C36D—C36E	1.385 (9)	C70—H70C	0.9600
C36D—H36F	0.9300	C71—C72	1.526 (19)
C36E—C36F	1.348 (8)	C71—H71A	0.9700
C36E—H36G	0.9300	C71—H71B	0.9700
C36F—C36G	1.354 (8)	C72—C73	1.498 (19)
C36F—H36H	0.9300	C72—H72A	0.9700
C36G—H36I	0.9300	C72—H72B	0.9700
C41—O41	1.396 (6)	C73—C74	1.480 (19)
C41—O45	1.468 (6)	C73—H73A	0.9700
C41—C42	1.580 (6)	C73—H73B	0.9700
C41—H41	0.9800	C74—C75	1.51 (2)
O41—C41A	1.458 (8)	C74—H74A	0.9700
C41A—H41A	0.9600	C74—H74B	0.9700
C41A—H41B	0.9600	C75—H75A	0.9600
C41A—H41C	0.9600	C75—H75B	0.9600
C42—O42	1.435 (5)	C75—H75C	0.9600
C42—C43	1.522 (7)
O11—C11—O15	111.0 (4)	C41—C42—H42	110.3
O11—C11—C12	104.0 (4)	C51—O42—C42	114.5 (3)
O15—C11—C12	108.5 (4)	O43—C43—C44	111.1 (4)
O11—C11—H11	111.0	O43—C43—C42	106.1 (3)
O15—C11—H11	111.0	C44—C43—C42	111.3 (4)
C12—C11—H11	111.0	O43—C43—H43	109.4
C11—O11—C11A	111.1 (4)	C44—C43—H43	109.4
O11—C11A—H11A	109.5	C42—C43—H43	109.4
O11—C11A—H11B	109.5	C61—O43—C43	116.2 (3)
H11A—C11A—H11B	109.5	O44—C44—C43	109.9 (4)
O11—C11A—H11C	109.5	O44—C44—C45	107.2 (4)
H11A—C11A—H11C	109.5	C43—C44—C45	110.2 (4)
H11B—C11A—H11C	109.5	O44—C44—H44	109.8
O12—C12—C13	107.1 (4)	C43—C44—H44	109.8
O12—C12—C11	109.3 (4)	C45—C44—H44	109.8
C13—C12—C11	113.3 (4)	C44A—O44—C44	121.7 (4)
O12—C12—H12	109.0	O44A—C44A—O44	123.2 (5)
C13—C12—H12	109.0	O44A—C44A—C44B	122.9 (5)
C11—C12—H12	109.0	O44—C44A—C44B	113.9 (5)
C21—O12—C12	114.3 (3)	C44G—C44B—C44C	121.1 (6)
O13—C13—C12	108.5 (3)	C44G—C44B—C44A	118.6 (5)
O13—C13—C14	107.7 (3)	C44C—C44B—C44A	120.1 (5)
C12—C13—C14	109.5 (4)	C44B—C44C—C44D	121.3 (6)
O13—C13—H13	110.4	C44B—C44C—H44C	119.4
C12—C13—H13	110.4	C44D—C44C—H44C	119.4
C14—C13—H13	110.4	C44C—C44D—C44E	118.4 (7)
C31—O13—C13	116.4 (3)	C44C—C44D—H44D	120.8
O14—C14—C15	106.3 (4)	C44E—C44D—H44D	120.8
O14—C14—C13	107.8 (4)	C44F—C44E—C44D	120.8 (7)
C15—C14—C13	107.6 (4)	C44F—C44E—H44E	119.6
O14—C14—H14	111.6	C44D—C44E—H44E	119.6
C15—C14—H14	111.6	C44E—C44F—C44G	119.7 (7)
C13—C14—H14	111.6	C44E—C44F—H44F	120.2
C14A—O14—C14	123.2 (4)	C44G—C44F—H44F	120.2
O14A—C14A—C14B	127.8 (5)	C44B—C44G—C44F	118.1 (6)
O14A—C14A—O14	115.1 (5)	C44B—C44G—H44G	120.9
C14B—C14A—O14	117.0 (5)	C44F—C44G—H44G	120.9
C14G—C14B—C14A	120.3 (5)	O45—C45—C46	111.7 (5)
C14G—C14B—C14C	116.6 (5)	O45—C45—C44	113.4 (4)
C14A—C14B—C14C	122.7 (5)	C46—C45—C44	112.3 (5)
C14D—C14C—C14B	125.3 (6)	O45—C45—H45	106.3
C14D—C14C—H14C	117.4	C46—C45—H45	106.3
C14B—C14C—H14C	117.4	C44—C45—H45	106.3
C14C—C14D—C14E	120.0 (7)	C45—O45—C41	115.9 (4)
C14C—C14D—H14D	120.0	C45—C46—H46A	109.5
C14E—C14D—H14D	120.0	C45—C46—H46B	109.5
C14F—C14E—C14D	115.9 (7)	H46A—C46—H46B	109.5
C14F—C14E—H14E	122.1	C45—C46—H46C	109.5
C14D—C14E—H14E	122.1	H46A—C46—H46C	109.5
C14E—C14F—C14G	119.5 (7)	H46B—C46—H46C	109.5
C14E—C14F—H14F	120.2	O42—C51—O55	112.0 (3)
C14G—C14F—H14F	120.2	O42—C51—C52	104.0 (4)
C14B—C14G—C14F	121.7 (6)	O55—C51—C52	110.6 (4)
C14B—C14G—H14G	119.2	O42—C51—H51	110.0
C14F—C14G—H14G	119.2	O55—C51—H51	110.0
O15—C15—C16	107.4 (5)	C52—C51—H51	110.0
O15—C15—C14	113.1 (4)	N52A—C52—C53	112.0 (4)
C16—C15—C14	110.9 (5)	N52A—C52—C51	112.7 (4)
O15—C15—H15	108.5	C53—C52—C51	114.0 (4)
C16—C15—H15	108.5	N52A—C52—H52	105.8
C14—C15—H15	108.5	C53—C52—H52	105.8
C15—O15—C11	115.9 (4)	C51—C52—H52	105.8
C15—C16—H16A	109.5	N52B—N52A—C52	112.8 (5)
C15—C16—H16B	109.5	N52C—N52B—N52A	172.4 (6)
H16A—C16—H16B	109.5	O53—C53—C52	110.0 (4)
C15—C16—H16C	109.5	O53—C53—C54	108.1 (4)
H16A—C16—H16C	109.5	C52—C53—C54	104.6 (4)
H16B—C16—H16C	109.5	O53—C53—H53	111.3
O12—C21—O25	111.8 (4)	C52—C53—H53	111.3
O12—C21—C22	106.7 (4)	C54—C53—H53	111.3
O25—C21—C22	107.0 (4)	C53—O53—C53A	112.5 (5)
O12—C21—H21	110.4	O53A—C53A—O53	115.0 (6)
O25—C21—H21	110.4	O53A—C53A—C53B	142.3 (8)
C22—C21—H21	110.4	O53—C53A—C53B	102.6 (7)
N22A—C22—C21	108.7 (4)	C53A—C53B—H53A	109.5
N22A—C22—C23	110.4 (4)	C53A—C53B—H53B	109.5
C21—C22—C23	113.5 (4)	H53A—C53B—H53B	109.5
N22A—C22—H22	108.0	C53A—C53B—H53C	109.5
C21—C22—H22	108.0	H53A—C53B—H53C	109.5
C23—C22—H22	108.0	H53B—C53B—H53C	109.5
N22B—N22A—C22	117.0 (5)	O54—C54—C55	107.3 (4)
N22C—N22B—N22A	172.4 (6)	O54—C54—C53	107.8 (4)
O23—C23—C24	104.5 (4)	C55—C54—C53	110.2 (4)
O23—C23—C22	106.1 (4)	O54—C54—H54	110.5
C24—C23—C22	103.0 (4)	C55—C54—H54	110.5
O23—C23—H23	114.0	C53—C54—H54	110.5
C24—C23—H23	114.0	C54A—O54—C54	117.0 (6)
C22—C23—H23	114.0	O54A—C54A—O54	118.8 (9)
C23—O23—C23A	119.3 (6)	O54A—C54A—C54B	134.8 (9)
O23A—C23A—C23B	130.9 (9)	O54—C54A—C54B	106.1 (9)
O23A—C23A—O23	119.3 (9)	C54A—C54B—H54A	109.5
C23B—C23A—O23	109.8 (9)	C54A—C54B—H54B	109.5
C23A—C23B—H23A	109.5	H54A—C54B—H54B	109.5
C23A—C23B—H23B	109.5	C54A—C54B—H54C	109.5
H23A—C23B—H23B	109.5	H54A—C54B—H54C	109.5
C23A—C23B—H23C	109.5	H54B—C54B—H54C	109.5
H23A—C23B—H23C	109.5	O55—C55—C54	112.2 (4)
H23B—C23B—H23C	109.5	O55—C55—C56	99.4 (4)
O24—C24—C23	114.4 (5)	C54—C55—C56	112.2 (4)
O24—C24—C25	108.3 (4)	O55—C55—H55	110.8
C23—C24—C25	111.4 (4)	C54—C55—H55	110.8
O24—C24—H24	107.5	C56—C55—H55	110.8
C23—C24—H24	107.5	C51—O55—C55	110.7 (4)
C25—C24—H24	107.5	O56—C56—C55	106.6 (5)
C24A—O24—C24	116.7 (6)	O56—C56—H56A	110.4
O24A—C24A—O24	121.9 (10)	C55—C56—H56A	110.4
O24A—C24A—C24B	129.5 (11)	O56—C56—H56B	110.4
O24—C24A—C24B	108.5 (11)	C55—C56—H56B	110.4
C24A—C24B—H24A	109.5	H56A—C56—H56B	108.6
C24A—C24B—H24B	109.5	C56A—O56—C56	128.4 (12)
H24A—C24B—H24B	109.5	O56—C56A—O56A	109.9 (16)
C24A—C24B—H24C	109.5	O56—C56A—C56B	123.2 (16)
H24A—C24B—H24C	109.5	O56A—C56A—C56B	126.8 (15)
H24B—C24B—H24C	109.5	C56A—C56B—H56C	109.5
O25—C25—C24	108.2 (4)	C56A—C56B—H56D	109.5
O25—C25—C26	100.7 (4)	H56C—C56B—H56D	109.5
C24—C25—C26	110.4 (4)	C56A—C56B—H56E	109.5
O25—C25—H25	112.3	H56C—C56B—H56E	109.5
C24—C25—H25	112.3	H56D—C56B—H56E	109.5
C26—C25—H25	112.3	O43—C61—O65	105.4 (3)
C25—O25—C21	109.4 (3)	O43—C61—C62	105.5 (3)
O26—C26—C25	102.1 (4)	O65—C61—C62	113.0 (3)
O26—C26—H26A	111.3	O43—C61—H61	110.9
C25—C26—H26A	111.3	O65—C61—H61	110.9
O26—C26—H26B	111.3	C62—C61—H61	110.9
C25—C26—H26B	111.3	N62—C62—C61	118.6 (4)
H26A—C26—H26B	109.2	N62—C62—C63	113.6 (3)
C26A—O26—C26	114.6 (9)	C61—C62—C63	111.2 (3)
O26A—C26A—O26	115.9 (15)	N62—C62—H62	103.8
O26A—C26A—C26B	138.5 (17)	C61—C62—H62	103.8
O26—C26A—C26B	105.6 (13)	C63—C62—H62	103.8
C26A—C26B—H26C	109.5	C62B—N62—C62	122.3 (4)
C26A—C26B—H26D	109.5	C62B—N62—C62A	112.2 (4)
H26C—C26B—H26D	109.5	C62—N62—C62A	125.5 (4)
C26A—C26B—H26E	109.5	O62A—C62A—N62	121.0 (5)
H26C—C26B—H26E	109.5	O62A—C62A—C62C	131.8 (5)
H26D—C26B—H26E	109.5	N62—C62A—C62C	106.4 (5)
O13—C31—O35	106.7 (4)	O62B—C62B—N62	128.9 (4)
O13—C31—C32	106.3 (3)	O62B—C62B—C62H	125.9 (4)
O35—C31—C32	113.9 (4)	N62—C62B—C62H	105.2 (4)
O13—C31—H31	109.9	C62D—C62C—C62H	126.1 (5)
O35—C31—H31	109.9	C62D—C62C—C62A	129.1 (5)
C32—C31—H31	109.9	C62H—C62C—C62A	104.0 (5)
N32—C32—C31	118.9 (4)	C62C—C62D—C62E	116.2 (6)
N32—C32—C33	113.2 (4)	C62C—C62D—H62D	121.9
C31—C32—C33	111.3 (3)	C62E—C62D—H62D	121.9
N32—C32—H32	103.8	C62F—C62E—C62D	113.8 (6)
C31—C32—H32	103.8	C62F—C62E—H62E	123.1
C33—C32—H32	103.8	C62D—C62E—H62E	123.1
C32B—N32—C32	126.9 (4)	C62G—C62F—C62E	132.1 (6)
C32B—N32—C32A	109.7 (4)	C62G—C62F—H62F	113.9
C32—N32—C32A	123.4 (4)	C62E—C62F—H62F	113.9
O32A—C32A—C32C	130.2 (5)	C62F—C62G—C62H	115.4 (5)
O32A—C32A—N32	125.7 (4)	C62F—C62G—H62G	122.3
C32C—C32A—N32	104.1 (4)	C62H—C62G—H62G	122.3
O32B—C32B—N32	120.6 (5)	C62C—C62H—C62G	115.5 (4)
O32B—C32B—C32H	131.6 (5)	C62C—C62H—C62B	112.1 (4)
N32—C32B—C32H	107.0 (4)	C62G—C62H—C62B	132.2 (4)
C32H—C32C—C32A	115.3 (4)	O63—C63—C64	109.8 (3)
C32H—C32C—C32D	117.0 (4)	O63—C63—C62	107.7 (3)
C32A—C32C—C32D	127.5 (4)	C64—C63—C62	110.8 (4)
C32E—C32D—C32C	111.9 (5)	O63—C63—H63	109.5
C32E—C32D—H32D	124.0	C64—C63—H63	109.5
C32C—C32D—H32D	124.0	C62—C63—H63	109.5
C32F—C32E—C32D	126.0 (6)	C63A—O63—C63	119.3 (4)
C32F—C32E—H32E	117.0	O63A—C63A—O63	123.8 (6)
C32D—C32E—H32E	117.0	O63A—C63A—C63B	122.6 (6)
C32E—C32F—C32G	123.4 (7)	O63—C63A—C63B	113.1 (6)
C32E—C32F—H32F	118.3	C63A—C63B—H63A	109.5
C32G—C32F—H32F	118.3	C63A—C63B—H63B	109.5
C32F—C32G—C32H	110.1 (6)	H63A—C63B—H63B	109.5
C32F—C32G—H32G	124.9	C63A—C63B—H63C	109.5
C32H—C32G—H32G	124.9	H63A—C63B—H63C	109.5
C32C—C32H—C32G	129.9 (5)	H63B—C63B—H63C	109.5
C32C—C32H—C32B	103.9 (4)	O64—C64—C63	110.8 (4)
C32G—C32H—C32B	126.2 (5)	O64—C64—C65	105.7 (4)
O33—C33—C34	111.2 (3)	C63—C64—C65	105.4 (3)
O33—C33—C32	105.9 (3)	O64—C64—H64	111.5
C34—C33—C32	111.5 (4)	C63—C64—H64	111.5
O33—C33—H33	109.4	C65—C64—H64	111.5
C34—C33—H33	109.4	C64A—O64—C64	116.9 (4)
C32—C33—H33	109.4	O64A—C64A—O64	119.9 (5)
C33A—O33—C33	116.0 (4)	O64A—C64A—C64B	130.2 (6)
O33A—C33A—O33	127.5 (6)	O64—C64A—C64B	109.7 (5)
O33A—C33A—C33B	124.4 (6)	C64A—C64B—H64A	109.5
O33—C33A—C33B	107.6 (6)	C64A—C64B—H64B	109.5
C33A—C33B—H33A	109.5	H64A—C64B—H64B	109.5
C33A—C33B—H33B	109.5	C64A—C64B—H64C	109.5
H33A—C33B—H33B	109.5	H64A—C64B—H64C	109.5
C33A—C33B—H33C	109.5	H64B—C64B—H64C	109.5
H33A—C33B—H33C	109.5	O65—C65—C66	112.0 (4)
H33B—C33B—H33C	109.5	O65—C65—C64	106.1 (3)
O34—C34—C35	107.6 (4)	C66—C65—C64	110.3 (4)
O34—C34—C33	111.0 (4)	O65—C65—H65	109.5
C35—C34—C33	104.7 (4)	C66—C65—H65	109.5
O34—C34—H34	111.1	C64—C65—H65	109.5
C35—C34—H34	111.1	C61—O65—C65	109.4 (3)
C33—C34—H34	111.1	O66—C66—C65	113.8 (4)
C34A—O34—C34	118.1 (4)	O66—C66—H66A	108.8
O34A—C34A—O34	120.6 (5)	C65—C66—H66A	108.8
O34A—C34A—C34B	128.8 (5)	O66—C66—H66B	108.8
O34—C34A—C34B	110.5 (5)	C65—C66—H66B	108.8
C34A—C34B—H34A	109.5	H66A—C66—H66B	107.7
C34A—C34B—H34B	109.5	C66A—O66—C66	118.1 (4)
H34A—C34B—H34B	109.5	O66—C66A—C66B	108.1 (4)
C34A—C34B—H34C	109.5	O66—C66A—H66C	110.1
H34A—C34B—H34C	109.5	C66B—C66A—H66C	110.1
H34B—C34B—H34C	109.5	O66—C66A—H66D	110.1
O35—C35—C34	107.2 (4)	C66B—C66A—H66D	110.1
O35—C35—C36	108.0 (4)	H66C—C66A—H66D	108.4
C34—C35—C36	109.6 (4)	C66G—C66B—C66C	118.8 (5)
O35—C35—H35	110.6	C66G—C66B—C66A	114.7 (4)
C34—C35—H35	110.6	C66C—C66B—C66A	126.5 (4)
C36—C35—H35	110.6	C66B—C66C—C66D	119.5 (5)
C31—O35—C35	108.2 (3)	C66B—C66C—H66E	120.2
O36—C36—C35	113.8 (4)	C66D—C66C—H66E	120.2
O36—C36—H36A	108.8	C66E—C66D—C66C	119.4 (6)
C35—C36—H36A	108.8	C66E—C66D—H66F	120.3
O36—C36—H36B	108.8	C66C—C66D—H66F	120.3
C35—C36—H36B	108.8	C66D—C66E—C66F	121.4 (6)
H36A—C36—H36B	107.7	C66D—C66E—H66G	119.3
C36A—O36—C36	115.5 (4)	C66F—C66E—H66G	119.3
O36—C36A—C36B	108.6 (4)	C66E—C66F—C66G	120.2 (6)
O36—C36A—H36C	110.0	C66E—C66F—H66H	119.9
C36B—C36A—H36C	110.0	C66G—C66F—H66H	119.9
O36—C36A—H36D	110.0	C66B—C66G—C66F	120.4 (5)
C36B—C36A—H36D	110.0	C66B—C66G—H66I	119.8
H36C—C36A—H36D	108.3	C66F—C66G—H66I	119.8
C36G—C36B—C36C	118.4 (5)	C71—C70—H70A	109.5
C36G—C36B—C36A	116.2 (5)	C71—C70—H70B	109.5
C36C—C36B—C36A	125.3 (5)	H70A—C70—H70B	109.5
C36B—C36C—C36D	120.4 (5)	C71—C70—H70C	109.5
C36B—C36C—H36E	119.8	H70A—C70—H70C	109.5
C36D—C36C—H36E	119.8	H70B—C70—H70C	109.5
C36E—C36D—C36C	117.4 (6)	C72—C71—C70	106 (2)
C36E—C36D—H36F	121.3	C72—C71—H71A	110.6
C36C—C36D—H36F	121.3	C70—C71—H71A	110.6
C36F—C36E—C36D	121.5 (6)	C72—C71—H71B	110.6
C36F—C36E—H36G	119.2	C70—C71—H71B	110.6
C36D—C36E—H36G	119.2	H71A—C71—H71B	108.7
C36E—C36F—C36G	121.2 (5)	C73—C72—C71	108 (2)
C36E—C36F—H36H	119.4	C73—C72—H72A	110.1
C36G—C36F—H36H	119.4	C71—C72—H72A	110.1
C36F—C36G—C36B	120.6 (5)	C73—C72—H72B	110.1
C36F—C36G—H36I	119.7	C71—C72—H72B	110.1
C36B—C36G—H36I	119.7	H72A—C72—H72B	108.4
O41—C41—O45	110.0 (4)	C74—C73—C72	125 (3)
O41—C41—C42	105.3 (4)	C74—C73—H73A	106.1
O45—C41—C42	109.9 (4)	C72—C73—H73A	106.1
O41—C41—H41	110.5	C74—C73—H73B	106.1
O45—C41—H41	110.5	C72—C73—H73B	106.1
C42—C41—H41	110.5	H73A—C73—H73B	106.3
C41—O41—C41A	109.0 (4)	C73—C74—C75	111 (3)
O41—C41A—H41A	109.5	C73—C74—H74A	109.4
O41—C41A—H41B	109.5	C75—C74—H74A	109.4
H41A—C41A—H41B	109.5	C73—C74—H74B	109.4
O41—C41A—H41C	109.5	C75—C74—H74B	109.4
H41A—C41A—H41C	109.5	H74A—C74—H74B	108.0
H41B—C41A—H41C	109.5	C74—C75—H75A	109.5
O42—C42—C43	106.8 (4)	C74—C75—H75B	109.5
O42—C42—C41	108.3 (3)	H75A—C75—H75B	109.5
C43—C42—C41	110.7 (4)	C74—C75—H75C	109.5
O42—C42—H42	110.3	H75A—C75—H75C	109.5
C43—C42—H42	110.3	H75B—C75—H75C	109.5
O15—C11—O11—C11A	−79.1 (6)	C43—C42—O42—C51	−161.2 (3)
C12—C11—O11—C11A	164.4 (5)	C41—C42—O42—C51	79.5 (4)
O11—C11—C12—O12	−174.6 (3)	O42—C42—C43—O43	56.8 (4)
O15—C11—C12—O12	67.2 (5)	C41—C42—C43—O43	174.5 (3)
O11—C11—C12—C13	66.0 (5)	O42—C42—C43—C44	−64.1 (5)
O15—C11—C12—C13	−52.2 (5)	C41—C42—C43—C44	53.5 (5)
C13—C12—O12—C21	−160.5 (4)	C44—C43—O43—C61	−102.0 (4)
C11—C12—O12—C21	76.3 (5)	C42—C43—O43—C61	137.0 (4)
O12—C12—C13—O13	51.5 (4)	O43—C43—C44—O44	70.7 (5)
C11—C12—C13—O13	172.1 (3)	C42—C43—C44—O44	−171.3 (3)
O12—C12—C13—C14	−65.7 (4)	O43—C43—C44—C45	−171.3 (4)
C11—C12—C13—C14	54.9 (5)	C42—C43—C44—C45	−53.4 (5)
C12—C13—O13—C31	135.3 (4)	C43—C44—O44—C44A	−122.7 (4)
C14—C13—O13—C31	−106.3 (4)	C45—C44—O44—C44A	117.6 (4)
O13—C13—C14—O14	73.8 (4)	C44—O44—C44A—O44A	12.4 (7)
C12—C13—C14—O14	−168.4 (4)	C44—O44—C44A—C44B	−166.9 (4)
O13—C13—C14—C15	−171.9 (4)	O44A—C44A—C44B—C44G	−170.1 (5)
C12—C13—C14—C15	−54.1 (5)	O44—C44A—C44B—C44G	9.1 (7)
C15—C14—O14—C14A	123.9 (5)	O44A—C44A—C44B—C44C	16.0 (8)
C13—C14—O14—C14A	−121.0 (4)	O44—C44A—C44B—C44C	−164.7 (5)
C14—O14—C14A—O14A	9.8 (7)	C44G—C44B—C44C—C44D	7.5 (9)
C14—O14—C14A—C14B	−167.1 (4)	C44A—C44B—C44C—C44D	−178.8 (6)
O14A—C14A—C14B—C14G	−173.9 (6)	C44B—C44C—C44D—C44E	−0.8 (10)
O14—C14A—C14B—C14G	2.5 (8)	C44C—C44D—C44E—C44F	−5.6 (11)
O14A—C14A—C14B—C14C	14.0 (9)	C44D—C44E—C44F—C44G	5.4 (10)
O14—C14A—C14B—C14C	−169.6 (5)	C44C—C44B—C44G—C44F	−7.5 (9)
C14G—C14B—C14C—C14D	10.7 (9)	C44A—C44B—C44G—C44F	178.6 (5)
C14A—C14B—C14C—C14D	−176.9 (7)	C44E—C44F—C44G—C44B	1.2 (9)
C14B—C14C—C14D—C14E	−5.0 (11)	O44—C44—C45—O45	174.2 (4)
C14C—C14D—C14E—C14F	1.0 (11)	C43—C44—C45—O45	54.6 (6)
C14D—C14E—C14F—C14G	−2.8 (10)	O44—C44—C45—C46	−58.0 (6)
C14A—C14B—C14G—C14F	175.1 (6)	C43—C44—C45—C46	−177.6 (5)
C14C—C14B—C14G—C14F	−12.3 (8)	C46—C45—O45—C41	176.3 (5)
C14E—C14F—C14G—C14B	9.0 (10)	C44—C45—O45—C41	−55.6 (5)
O14—C14—C15—O15	171.9 (4)	O41—C41—O45—C45	−61.9 (5)
C13—C14—C15—O15	56.6 (6)	C42—C41—O45—C45	53.6 (5)
O14—C14—C15—C16	−67.4 (6)	C42—O42—C51—O55	65.6 (5)
C13—C14—C15—C16	177.3 (5)	C42—O42—C51—C52	−175.0 (3)
C16—C15—O15—C11	178.3 (4)	O42—C51—C52—N52A	69.8 (5)
C14—C15—O15—C11	−59.1 (6)	O55—C51—C52—N52A	−169.8 (4)
O11—C11—O15—C15	−59.6 (5)	O42—C51—C52—C53	−59.4 (5)
C12—C11—O15—C15	54.1 (5)	O55—C51—C52—C53	61.1 (5)
C12—O12—C21—O25	68.4 (5)	C53—C52—N52A—N52B	54.0 (6)
C12—O12—C21—C22	−175.0 (4)	C51—C52—N52A—N52B	−76.2 (6)
O12—C21—C22—N22A	66.4 (5)	C52—N52A—N52B—N52C	−179 (100)
O25—C21—C22—N22A	−173.9 (4)	N52A—C52—C53—O53	58.2 (6)
O12—C21—C22—C23	−56.9 (5)	C51—C52—C53—O53	−172.3 (4)
O25—C21—C22—C23	62.9 (5)	N52A—C52—C53—C54	174.2 (4)
C21—C22—N22A—N22B	−71.3 (6)	C51—C52—C53—C54	−56.3 (5)
C23—C22—N22A—N22B	53.8 (6)	C52—C53—O53—C53A	−139.4 (4)
C22—N22A—N22B—N22C	167 (4)	C54—C53—O53—C53A	106.9 (5)
N22A—C22—C23—O23	67.7 (5)	C53—O53—C53A—O53A	−7.8 (7)
C21—C22—C23—O23	−170.0 (4)	C53—O53—C53A—C53B	175.3 (5)
N22A—C22—C23—C24	177.3 (4)	O53—C53—C54—O54	54.5 (5)
C21—C22—C23—C24	−60.4 (5)	C52—C53—C54—O54	−62.7 (5)
C24—C23—O23—C23A	112.0 (6)	O53—C53—C54—C55	171.3 (4)
C22—C23—O23—C23A	−139.6 (5)	C52—C53—C54—C55	54.0 (5)
C23—O23—C23A—O23A	1.4 (10)	C55—C54—O54—C54A	142.5 (5)
C23—O23—C23A—C23B	−177.7 (5)	C53—C54—O54—C54A	−98.8 (5)
O23—C23—C24—O24	46.4 (6)	C54—O54—C54A—O54A	−5.6 (9)
C22—C23—C24—O24	−64.3 (5)	C54—O54—C54A—C54B	168.9 (7)
O23—C23—C24—C25	169.7 (5)	O54—C54—C55—O55	59.7 (5)
C22—C23—C24—C25	59.0 (6)	C53—C54—C55—O55	−57.4 (5)
C23—C24—O24—C24A	−94.3 (7)	O54—C54—C55—C56	−51.3 (6)
C25—C24—O24—C24A	140.8 (6)	C53—C54—C55—C56	−168.4 (4)
C24—O24—C24A—O24A	−8.9 (11)	O42—C51—O55—C55	57.2 (5)
C24—O24—C24A—C24B	167.1 (11)	C52—C51—O55—C55	−58.3 (5)
O24—C24—C25—O25	62.8 (5)	C54—C55—O55—C51	59.2 (5)
C23—C24—C25—O25	−63.9 (6)	C56—C55—O55—C51	178.0 (3)
O24—C24—C25—C26	−46.5 (6)	O55—C55—C56—O56	179.0 (5)
C23—C24—C25—C26	−173.2 (5)	C54—C55—C56—O56	−62.2 (7)
C24—C25—O25—C21	62.8 (5)	C55—C56—O56—C56A	−98.3 (10)
C26—C25—O25—C21	178.6 (4)	C56—O56—C56A—O56A	4.6 (14)
O12—C21—O25—C25	54.4 (5)	C56—O56—C56A—C56B	−177.8 (7)
C22—C21—O25—C25	−62.0 (5)	C43—O43—C61—O65	−64.1 (4)
O25—C25—C26—O26	156.8 (4)	C43—O43—C61—C62	176.2 (3)
C24—C25—C26—O26	−89.0 (5)	O43—C61—C62—N62	−61.7 (5)
C25—C26—O26—C26A	128.7 (7)	O65—C61—C62—N62	−176.3 (4)
C26—O26—C26A—O26A	−3.7 (12)	O43—C61—C62—C63	163.9 (3)
C26—O26—C26A—C26B	178.4 (6)	O65—C61—C62—C63	49.3 (5)
C13—O13—C31—O35	−59.7 (4)	C61—C62—N62—C62B	−69.6 (6)
C13—O13—C31—C32	178.4 (3)	C63—C62—N62—C62B	63.8 (5)
O13—C31—C32—N32	−60.2 (5)	C61—C62—N62—C62A	113.5 (5)
O35—C31—C32—N32	−177.4 (4)	C63—C62—N62—C62A	−113.1 (5)
O13—C31—C32—C33	165.5 (3)	C62B—N62—C62A—O62A	−170.8 (5)
O35—C31—C32—C33	48.3 (5)	C62—N62—C62A—O62A	6.4 (8)
C31—C32—N32—C32B	110.6 (5)	C62B—N62—C62A—C62C	0.2 (6)
C33—C32—N32—C32B	−115.9 (5)	C62—N62—C62A—C62C	177.4 (4)
C31—C32—N32—C32A	−69.3 (6)	C62—N62—C62B—O62B	1.3 (8)
C33—C32—N32—C32A	64.2 (5)	C62A—N62—C62B—O62B	178.6 (5)
C32B—N32—C32A—O32A	−178.7 (5)	C62—N62—C62B—C62H	−175.8 (4)
C32—N32—C32A—O32A	1.3 (7)	C62A—N62—C62B—C62H	1.5 (5)
C32B—N32—C32A—C32C	1.4 (5)	O62A—C62A—C62C—C62D	−2.5 (11)
C32—N32—C32A—C32C	−178.6 (4)	N62—C62A—C62C—C62D	−172.2 (6)
C32—N32—C32B—O32B	8.1 (8)	O62A—C62A—C62C—C62H	167.8 (6)
C32A—N32—C32B—O32B	−171.9 (5)	N62—C62A—C62C—C62H	−1.9 (5)
C32—N32—C32B—C32H	178.6 (4)	C62H—C62C—C62D—C62E	10.6 (9)
C32A—N32—C32B—C32H	−1.4 (5)	C62A—C62C—C62D—C62E	178.9 (6)
O32A—C32A—C32C—C32H	179.2 (5)	C62C—C62D—C62E—C62F	−5.5 (8)
N32—C32A—C32C—C32H	−0.9 (6)	C62D—C62E—C62F—C62G	2.6 (11)
O32A—C32A—C32C—C32D	4.3 (9)	C62E—C62F—C62G—C62H	−3.5 (10)
N32—C32A—C32C—C32D	−175.8 (5)	C62D—C62C—C62H—C62G	−11.3 (8)
C32H—C32C—C32D—C32E	10.8 (7)	C62A—C62C—C62H—C62G	178.0 (4)
C32A—C32C—C32D—C32E	−174.4 (5)	C62D—C62C—C62H—C62B	173.6 (5)
C32C—C32D—C32E—C32F	−15.8 (9)	C62A—C62C—C62H—C62B	2.9 (6)
C32D—C32E—C32F—C32G	11.5 (12)	C62F—C62G—C62H—C62C	6.8 (7)
C32E—C32F—C32G—C32H	−1.2 (10)	C62F—C62G—C62H—C62B	−179.3 (5)
C32A—C32C—C32H—C32G	−177.9 (6)	O62B—C62B—C62H—C62C	−180.0 (5)
C32D—C32C—C32H—C32G	−2.4 (9)	N62—C62B—C62H—C62C	−2.8 (5)
C32A—C32C—C32H—C32B	0.0 (6)	O62B—C62B—C62H—C62G	6.0 (8)
C32D—C32C—C32H—C32B	175.5 (4)	N62—C62B—C62H—C62G	−176.8 (5)
C32F—C32G—C32H—C32C	−2.9 (9)	N62—C62—C63—O63	55.4 (5)
C32F—C32G—C32H—C32B	179.6 (6)	C61—C62—C63—O63	−167.8 (3)
O32B—C32B—C32H—C32C	169.9 (6)	N62—C62—C63—C64	175.5 (4)
N32—C32B—C32H—C32C	0.9 (6)	C61—C62—C63—C64	−47.7 (5)
O32B—C32B—C32H—C32G	−12.1 (10)	C64—C63—O63—C63A	96.7 (5)
N32—C32B—C32H—C32G	178.9 (6)	C62—C63—O63—C63A	−142.6 (4)
N32—C32—C33—O33	55.3 (5)	C63—O63—C63A—O63A	−0.8 (7)
C31—C32—C33—O33	−167.7 (3)	C63—O63—C63A—C63B	−172.5 (5)
N32—C32—C33—C34	176.4 (4)	O63—C63—C64—O64	−71.3 (5)
C31—C32—C33—C34	−46.6 (5)	C62—C63—C64—O64	169.9 (3)
C34—C33—O33—C33A	94.4 (5)	O63—C63—C64—C65	174.8 (4)
C32—C33—O33—C33A	−144.4 (4)	C62—C63—C64—C65	56.0 (5)
C33—O33—C33A—O33A	4.5 (8)	C63—C64—O64—C64A	106.0 (4)
C33—O33—C33A—C33B	−167.6 (4)	C65—C64—O64—C64A	−140.3 (4)
O33—C33—C34—O34	−70.3 (5)	C64—O64—C64A—O64A	−6.9 (6)
C32—C33—C34—O34	171.8 (3)	C64—O64—C64A—C64B	168.4 (5)
O33—C33—C34—C35	173.8 (4)	O64—C64—C65—O65	174.7 (3)
C32—C33—C34—C35	55.9 (5)	C63—C64—C65—O65	−67.9 (4)
C35—C34—O34—C34A	−138.5 (4)	O64—C64—C65—C66	53.2 (5)
C33—C34—O34—C34A	107.4 (4)	C63—C64—C65—C66	170.6 (4)
C34—O34—C34A—O34A	−11.4 (6)	O43—C61—O65—C65	−177.7 (3)
C34—O34—C34A—C34B	168.2 (5)	C62—C61—O65—C65	−63.1 (4)
O34—C34—C35—O35	173.3 (3)	C66—C65—O65—C61	−168.0 (3)
C33—C34—C35—O35	−68.5 (4)	C64—C65—O65—C61	71.6 (4)
O34—C34—C35—C36	56.4 (5)	O65—C65—C66—O66	−70.6 (5)
C33—C34—C35—C36	174.5 (4)	C64—C65—C66—O66	47.3 (5)
O13—C31—O35—C35	−178.2 (3)	C65—C66—O66—C66A	−160.1 (4)
C32—C31—O35—C35	−61.2 (5)	C66—O66—C66A—C66B	165.3 (4)
C34—C35—O35—C31	71.7 (4)	O66—C66A—C66B—C66G	179.0 (4)
C36—C35—O35—C31	−170.3 (4)	O66—C66A—C66B—C66C	−2.2 (8)
O35—C35—C36—O36	−72.9 (5)	C66G—C66B—C66C—C66D	3.5 (8)
C34—C35—C36—O36	43.6 (5)	C66A—C66B—C66C—C66D	−175.3 (6)
C35—C36—O36—C36A	−159.7 (4)	C66B—C66C—C66D—C66E	−5.4 (9)
C36—O36—C36A—C36B	165.5 (4)	C66C—C66D—C66E—C66F	2.5 (10)
O36—C36A—C36B—C36G	177.8 (4)	C66D—C66E—C66F—C66G	2.1 (10)
O36—C36A—C36B—C36C	0.6 (8)	C66C—C66B—C66G—C66F	1.1 (8)
C36G—C36B—C36C—C36D	1.5 (8)	C66A—C66B—C66G—C66F	180.0 (5)
C36A—C36B—C36C—C36D	178.7 (6)	C66E—C66F—C66G—C66B	−4.0 (9)
C36B—C36C—C36D—C36E	1.8 (9)	C70—C71—C72—C73	68 (4)
C36C—C36D—C36E—C36F	−6.4 (10)	C71—C72—C73—C74	−170 (4)
C36D—C36E—C36F—C36G	7.7 (10)	C72—C73—C74—C75	−148 (4)
C36E—C36F—C36G—C36B	−4.1 (8)	C12—O12—C21—H21	−55
C36C—C36B—C36G—C36F	−0.5 (8)	C21—O12—C12—H12	−43
C36A—C36B—C36G—C36F	−177.9 (5)	C13—O13—C31—H31	59
O45—C41—O41—C41A	−78.7 (5)	C31—O13—C13—H13	14
C42—C41—O41—C41A	162.9 (5)	C42—O42—C51—H51	−57
O41—C41—C42—O42	−175.5 (4)	C51—O42—C42—H42	−41
O45—C41—C42—O42	66.1 (5)	C43—O43—C61—H61	56
O41—C41—C42—C43	67.8 (5)	C61—O43—C43—H43	19
O45—C41—C42—C43	−50.7 (5)