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In the title compound, C41H49N7O6S·H2O, a water mol­ecule is located close to the peptide ring and forms hydrogen bonds with the carboxyl groups of two Phe residues. The peptide structure is folded and the thia­zole ring is stacked above an amide bond.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802011558/ob6144sup1.cif
Contains datablocks cerato2, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802011558/ob6144Isup2.hkl
Contains datablock I

CCDC reference: 193739

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.056
  • wR factor = 0.141
  • Data-to-parameter ratio = 16.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.814 0.997 Tmin' and Tmax expected: 0.941 0.997 RR' = 0.865 Please check that your absorption correction is appropriate. General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 28.27 From the CIF: _reflns_number_total 8394 Count of symmetry unique reflns 5336 Completeness (_total/calc) 157.31% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3058 Fraction of Friedel pairs measured 0.573 Are heavy atom types Z>Si present yes 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.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1998); program(s) used to solve structure: SHELXD (Sheldrick & Gould, 1996); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: RASTER3D (Merritt & Bacon, 1997); software used to prepare material for publication: PARST (Nardelli, 1995).

cis,cis-Ceratospongamide monohydrate (from MPD-water solution) cyclo(–Ile-Oxz-Phe-Pro-Thz-Phe-Pro-) top
Crystal data top
C41H49N7O6S·(H2O)F(000) = 836
Mr = 785.95Dx = 1.264 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 12.037 (3) ÅCell parameters from 15361 reflections
b = 13.239 (3) Åθ = 2.2–19.9°
c = 14.158 (3) ŵ = 0.14 mm1
β = 113.728 (4)°T = 100 K
V = 2065.5 (8) Å3Needle, colourless
Z = 20.45 × 0.03 × 0.03 mm
Data collection top
Bruker SMART APEX CCD
diffractometer
8394 independent reflections
Radiation source: MacScience M18XCE rotating-anode5679 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
Detector resolution: 8.366 pixels mm-1θmax = 28.3°, θmin = 1.6°
ω scansh = 1512
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 1716
Tmin = 0.814, Tmax = 0.997l = 1818
13044 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.056H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.141 w = 1/[σ2(Fo2) + (0.0509P)2 + 0.3572P]
where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max = 0.003
8394 reflectionsΔρmax = 0.37 e Å3
513 parametersΔρmin = 0.43 e Å3
1 restraintAbsolute structure: (Flack, 1983), 3058 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.00 (10)
Special details top

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

Refinement. Data collection was performed on a CCD camera (Bruker AXS, SMART APEX). The structure was solved by a dual-space recycling method using SHELXD (Sheldrick & Gould, 1996) and refined by SHELXL97 (Sheldrick, 1997). A single peak was found in the differential Fourier map and was included in the refinement as a water molecule.

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N_11.3544 (3)1.0192 (2)1.3187 (2)0.0212 (7)
H1_11.37330.96761.36160.025*
CA_11.4163 (3)1.0337 (3)1.2500 (2)0.0193 (8)
H2_11.39671.10421.22330.023*
CB_11.5568 (3)1.0300 (3)1.3077 (3)0.0252 (9)
H3_11.59191.04921.25720.030*
CG2_11.5953 (4)1.1110 (4)1.3923 (3)0.0342 (11)
H4_11.56131.17641.36190.051*
H5_11.68401.11551.42420.051*
H6_11.56511.09281.44490.051*
CG1_11.6101 (4)0.9283 (3)1.3530 (3)0.0302 (10)
H7_11.56420.90181.39210.036*
H8_11.69490.93901.40290.036*
CD_11.6103 (4)0.8483 (4)1.2766 (4)0.0390 (11)
H9_11.64560.78581.31360.058*
H10_11.65850.87191.23930.058*
H11_11.52680.83541.22740.058*
C3_21.3610 (3)0.9668 (3)1.1578 (3)0.0190 (8)
N_21.2805 (3)0.8993 (2)1.1451 (2)0.0206 (7)
CA_21.2467 (3)0.8599 (3)1.0400 (3)0.0189 (8)
H12_21.15950.87660.99840.023*
CB_21.3252 (4)0.9190 (3)0.9947 (3)0.0213 (8)
H13_21.37890.87160.97730.026*
OG1_21.3981 (2)0.9848 (2)1.08080 (19)0.0244 (6)
CG2_21.2533 (4)0.9847 (3)0.9023 (3)0.0301 (10)
H14_21.30921.01880.87790.045*
H15_21.20751.03530.92230.045*
H16_21.19700.94240.84680.045*
C_21.2627 (3)0.7469 (3)1.0350 (3)0.0221 (9)
O_21.2332 (3)0.7045 (2)0.9509 (2)0.0318 (7)
N_31.3107 (3)0.6982 (2)1.1262 (2)0.0208 (7)
H17_31.33200.73291.18380.025*
CA_31.3279 (3)0.5893 (3)1.1310 (3)0.0219 (9)
H18_31.25570.55721.07570.026*
CB_31.4421 (3)0.5594 (3)1.1149 (3)0.0243 (9)
H19_31.44140.59341.05240.029*
H20_31.51470.58281.17460.029*
CG_31.4504 (3)0.4465 (3)1.1033 (3)0.0223 (9)
CD1_31.5339 (4)0.3880 (3)1.1808 (3)0.0283 (10)
H21_31.58700.41931.24300.034*
CE1_31.5408 (4)0.2845 (3)1.1686 (3)0.0349 (11)
H22_31.59890.24581.22230.042*
CZ_31.4646 (4)0.2379 (4)1.0800 (4)0.0372 (11)
H23_31.47090.16721.07190.045*
CE2_31.3772 (4)0.2944 (4)1.0012 (4)0.0381 (11)
H24_31.32210.26210.94050.046*
CD2_31.3722 (4)0.3976 (3)1.0130 (3)0.0314 (10)
H25_31.31460.43630.95900.038*
C_31.3350 (3)0.5544 (3)1.2353 (3)0.0222 (8)
O_31.4137 (2)0.5903 (2)1.31432 (19)0.0281 (7)
N_41.2556 (3)0.4842 (2)1.2384 (2)0.0201 (7)
CA_41.1467 (3)0.4499 (3)1.1495 (3)0.0205 (8)
H26_41.17020.41411.09810.025*
CB_41.0886 (4)0.3759 (3)1.2002 (3)0.0263 (9)
H27_40.99940.37331.16150.032*
H28_41.12210.30701.20380.032*
CG_41.1223 (4)0.4198 (3)1.3085 (3)0.0291 (10)
H29_41.06920.47731.30710.035*
H30_41.11720.36781.35690.035*
CD_41.2525 (4)0.4540 (4)1.3377 (3)0.0314 (10)
H31_41.27280.51171.38630.038*
H32_41.31010.39821.36990.038*
C3_51.0659 (3)0.5395 (3)1.1000 (3)0.0180 (8)
N_51.0649 (3)0.6206 (2)1.1513 (2)0.0200 (7)
CA_50.9871 (3)0.6926 (3)1.0881 (3)0.0193 (8)
CB_50.9285 (3)0.6641 (3)0.9874 (3)0.0208 (8)
H33_50.87090.70430.93480.025*
SG_50.97326 (9)0.54599 (7)0.96903 (7)0.0211 (2)
C_50.9775 (3)0.7929 (3)1.1296 (3)0.0196 (8)
O_50.9156 (2)0.8611 (2)1.07613 (19)0.0256 (6)
N_61.0440 (3)0.8014 (2)1.2318 (2)0.0209 (7)
H34_61.08450.74841.26610.025*
CA_61.0509 (3)0.8945 (3)1.2868 (3)0.0197 (8)
H35_61.06330.95301.24730.024*
CB_60.9316 (4)0.9087 (3)1.3048 (3)0.0246 (9)
H36_60.86090.89371.23970.029*
H37_60.93120.85971.35740.029*
CG_60.9184 (3)1.0132 (3)1.3395 (3)0.0237 (9)
CD1_60.9493 (3)1.0364 (3)1.4424 (3)0.0262 (9)
H38_60.97400.98381.49230.031*
CE1_60.9449 (4)1.1347 (3)1.4739 (3)0.0309 (10)
H39_60.96591.14901.54480.037*
CZ_60.9098 (4)1.2120 (4)1.4024 (3)0.0331 (10)
H40_60.90791.27961.42400.040*
CE2_60.8775 (4)1.1904 (3)1.2987 (3)0.0302 (10)
H41_60.85321.24331.24920.036*
CD2_60.8808 (4)1.0913 (3)1.2676 (3)0.0276 (10)
H42_60.85711.07671.19640.033*
C_61.1589 (3)0.8842 (3)1.3914 (3)0.0197 (8)
O_61.1813 (2)0.8006 (2)1.43262 (19)0.0244 (6)
N_71.2239 (3)0.9667 (2)1.4356 (2)0.0197 (7)
CA_71.2105 (3)1.0695 (3)1.3926 (3)0.0220 (9)
H43_71.12261.08811.35980.026*
CB_71.2765 (4)1.1365 (3)1.4889 (3)0.0294 (10)
H44_71.35641.15881.49190.035*
H45_71.22741.19691.48750.035*
CG_71.2920 (4)1.0699 (3)1.5804 (3)0.0287 (10)
H46_71.21901.07231.59610.034*
H47_71.36351.09081.64240.034*
CD_71.3099 (4)0.9650 (3)1.5450 (3)0.0272 (10)
H48_71.39440.95481.55210.033*
H49_71.28860.91161.58390.033*
C_71.2682 (3)1.0849 (3)1.3165 (3)0.0222 (9)
O_71.2399 (3)1.1594 (2)1.2606 (2)0.0333 (7)
O_81.4041 (3)0.7863 (3)1.4053 (3)0.0465 (9)
H50_81.432 (6)0.716 (5)1.381 (5)0.10 (2)*
H51_81.317 (8)0.785 (7)1.421 (6)0.16 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N_10.0217 (17)0.0230 (19)0.0155 (16)0.0004 (13)0.0039 (13)0.0002 (13)
CA_10.0217 (19)0.019 (2)0.0149 (17)0.0017 (16)0.0054 (15)0.0008 (16)
CB_10.020 (2)0.034 (3)0.0179 (18)0.0028 (18)0.0033 (16)0.0011 (18)
CG2_10.030 (2)0.045 (3)0.023 (2)0.012 (2)0.0057 (19)0.002 (2)
CG1_10.022 (2)0.035 (2)0.030 (2)0.0009 (19)0.0064 (19)0.0080 (19)
CD_10.029 (2)0.034 (3)0.045 (3)0.007 (2)0.006 (2)0.005 (2)
C3_20.0159 (19)0.024 (2)0.0138 (18)0.0053 (16)0.0021 (15)0.0043 (16)
N_20.0199 (17)0.0223 (18)0.0161 (15)0.0026 (14)0.0038 (13)0.0014 (13)
CA_20.0152 (19)0.021 (2)0.0161 (19)0.0049 (16)0.0022 (15)0.0024 (16)
CB_20.022 (2)0.022 (2)0.0158 (18)0.0020 (16)0.0029 (16)0.0017 (16)
OG1_20.0290 (15)0.0261 (15)0.0196 (14)0.0061 (12)0.0114 (12)0.0033 (12)
CG2_20.026 (2)0.043 (3)0.018 (2)0.0064 (19)0.0045 (17)0.0059 (19)
C_20.0135 (19)0.030 (2)0.018 (2)0.0022 (17)0.0008 (16)0.0022 (17)
O_20.0417 (18)0.0282 (16)0.0188 (15)0.0028 (14)0.0054 (13)0.0032 (13)
N_30.0203 (17)0.0234 (18)0.0155 (16)0.0021 (14)0.0039 (14)0.0013 (13)
CA_30.0168 (19)0.027 (2)0.0168 (19)0.0018 (16)0.0011 (16)0.0010 (16)
CB_30.0207 (19)0.026 (2)0.0253 (19)0.0033 (18)0.0084 (16)0.0021 (18)
CG_30.022 (2)0.026 (2)0.022 (2)0.0008 (17)0.0120 (17)0.0012 (17)
CD1_30.032 (2)0.031 (3)0.020 (2)0.0044 (19)0.0079 (18)0.0014 (18)
CE1_30.044 (3)0.033 (3)0.035 (2)0.009 (2)0.023 (2)0.010 (2)
CZ_30.044 (3)0.026 (2)0.054 (3)0.001 (2)0.033 (3)0.000 (2)
CE2_30.026 (3)0.036 (3)0.052 (3)0.012 (2)0.015 (2)0.018 (2)
CD2_30.023 (2)0.036 (3)0.029 (2)0.0001 (19)0.0034 (18)0.005 (2)
C_30.0212 (19)0.023 (2)0.0209 (19)0.0024 (18)0.0068 (16)0.0010 (17)
O_30.0218 (15)0.0351 (17)0.0185 (14)0.0049 (12)0.0013 (12)0.0053 (12)
N_40.0188 (16)0.0221 (17)0.0128 (15)0.0003 (13)0.0006 (13)0.0018 (13)
CA_40.0163 (19)0.020 (2)0.0193 (19)0.0005 (15)0.0007 (15)0.0033 (16)
CB_40.025 (2)0.024 (2)0.024 (2)0.0013 (17)0.0039 (17)0.0014 (17)
CG_40.031 (2)0.030 (2)0.023 (2)0.0053 (19)0.0066 (18)0.0010 (18)
CD_40.028 (2)0.044 (3)0.017 (2)0.005 (2)0.0051 (17)0.0038 (19)
C3_50.0155 (17)0.018 (2)0.0162 (17)0.0012 (16)0.0023 (14)0.0017 (17)
N_50.0179 (16)0.0182 (17)0.0170 (16)0.0009 (13)0.0002 (13)0.0001 (13)
CA_50.0170 (19)0.018 (2)0.0180 (19)0.0033 (16)0.0024 (15)0.0014 (16)
CB_50.0185 (19)0.022 (2)0.0162 (19)0.0027 (16)0.0010 (15)0.0029 (16)
SG_50.0210 (5)0.0212 (5)0.0138 (4)0.0015 (4)0.0005 (4)0.0011 (4)
C_50.0158 (19)0.021 (2)0.0187 (18)0.0020 (16)0.0030 (16)0.0018 (16)
O_50.0247 (15)0.0214 (15)0.0189 (14)0.0031 (12)0.0034 (12)0.0039 (12)
N_60.0228 (18)0.0195 (17)0.0115 (15)0.0023 (14)0.0025 (13)0.0004 (13)
CA_60.0139 (19)0.023 (2)0.0158 (18)0.0011 (16)0.0005 (15)0.0017 (16)
CB_60.020 (2)0.026 (2)0.024 (2)0.0023 (17)0.0045 (17)0.0005 (17)
CG_60.0095 (18)0.032 (2)0.026 (2)0.0017 (16)0.0043 (16)0.0019 (17)
CD1_60.022 (2)0.036 (3)0.0198 (19)0.0048 (19)0.0076 (16)0.0020 (19)
CE1_60.025 (2)0.047 (3)0.021 (2)0.006 (2)0.0097 (18)0.003 (2)
CZ_60.031 (2)0.035 (3)0.034 (2)0.004 (2)0.014 (2)0.009 (2)
CE2_60.027 (2)0.033 (3)0.028 (2)0.0097 (19)0.0083 (19)0.0023 (19)
CD2_60.018 (2)0.037 (3)0.022 (2)0.0025 (18)0.0025 (17)0.0023 (19)
C_60.0151 (19)0.027 (2)0.0156 (18)0.0032 (16)0.0045 (15)0.0027 (17)
O_60.0244 (15)0.0259 (16)0.0169 (13)0.0010 (12)0.0020 (12)0.0036 (12)
N_70.0163 (16)0.0226 (18)0.0126 (15)0.0001 (13)0.0023 (13)0.0001 (13)
CA_70.0159 (18)0.026 (2)0.0183 (19)0.0008 (16)0.0009 (15)0.0009 (16)
CB_70.024 (2)0.035 (3)0.022 (2)0.0008 (19)0.0016 (17)0.0066 (18)
CG_70.022 (2)0.042 (3)0.0151 (19)0.0034 (19)0.0005 (16)0.0048 (18)
CD_70.025 (2)0.035 (3)0.0137 (19)0.0042 (19)0.0002 (16)0.0016 (17)
C_70.019 (2)0.023 (2)0.0178 (19)0.0048 (17)0.0006 (16)0.0007 (17)
O_70.0339 (17)0.0353 (18)0.0318 (16)0.0124 (14)0.0142 (14)0.0137 (14)
O_80.044 (2)0.042 (2)0.055 (2)0.0048 (17)0.0214 (18)0.0074 (17)
Geometric parameters (Å, º) top
N_1—C_71.344 (5)CA_4—CB_41.539 (5)
N_1—CA_11.457 (5)CB_4—CG_41.534 (5)
CA_1—C3_21.494 (5)CG_4—CD_41.520 (6)
CA_1—CB_11.555 (5)C3_5—N_51.299 (5)
CB_1—CG1_11.518 (6)C3_5—SG_51.739 (3)
CB_1—CG2_11.534 (6)N_5—CA_51.382 (5)
CG1_1—CD_11.515 (6)CA_5—CB_51.365 (5)
C3_2—N_21.276 (5)CA_5—C_51.476 (5)
C3_2—OG1_21.355 (4)CB_5—SG_51.707 (4)
N_2—CA_21.472 (5)C_5—O_51.221 (4)
CA_2—C_21.514 (5)C_5—N_61.347 (4)
CA_2—CB_21.550 (5)N_6—CA_61.442 (5)
CB_2—OG1_21.467 (4)CA_6—C_61.534 (5)
CB_2—CG2_21.519 (5)CA_6—CB_61.568 (5)
C_2—O_21.232 (4)CB_6—CG_61.497 (6)
C_2—N_31.347 (5)CG_6—CD1_61.385 (5)
N_3—CA_31.454 (5)CG_6—CD2_61.393 (5)
CA_3—C_31.517 (5)CD1_6—CE1_61.383 (6)
CA_3—CB_31.533 (5)CE1_6—CZ_61.381 (6)
CB_3—CG_31.511 (6)CZ_6—CE2_61.388 (6)
CG_3—CD1_31.388 (5)CE2_6—CD2_61.389 (6)
CG_3—CD2_31.403 (5)C_6—O_61.229 (4)
CD1_3—CE1_31.388 (6)C_6—N_71.344 (5)
CE1_3—CZ_31.367 (6)N_7—CA_71.472 (5)
CZ_3—CE2_31.402 (7)N_7—CD_71.476 (4)
CE2_3—CD2_31.381 (6)CA_7—C_71.513 (5)
C_3—O_31.233 (4)CA_7—CB_71.551 (5)
C_3—N_41.346 (5)CB_7—CG_71.515 (6)
N_4—CA_41.476 (4)CG_7—CD_71.521 (6)
N_4—CD_41.477 (5)C_7—O_71.224 (4)
CA_4—C3_51.516 (5)
C_7—N_1—CA_1119.7 (3)CG_4—CB_4—CA_4103.7 (3)
N_1—CA_1—C3_2109.7 (3)CD_4—CG_4—CB_4102.4 (3)
N_1—CA_1—CB_1112.7 (3)N_4—CD_4—CG_4103.9 (3)
C3_2—CA_1—CB_1116.7 (3)N_5—C3_5—CA_4122.5 (3)
CG1_1—CB_1—CG2_1110.3 (3)N_5—C3_5—SG_5114.2 (3)
CG1_1—CB_1—CA_1115.8 (3)CA_4—C3_5—SG_5123.3 (3)
CG2_1—CB_1—CA_1108.2 (3)C3_5—N_5—CA_5111.3 (3)
CB_1—CG1_1—CD_1116.1 (3)CB_5—CA_5—N_5114.7 (3)
N_2—C3_2—OG1_2119.1 (3)CB_5—CA_5—C_5125.1 (3)
N_2—C3_2—CA_1125.8 (3)N_5—CA_5—C_5120.2 (3)
OG1_2—C3_2—CA_1115.1 (3)CA_5—CB_5—SG_5110.5 (3)
C3_2—N_2—CA_2106.0 (3)CB_5—SG_5—C3_589.39 (18)
N_2—CA_2—C_2114.1 (3)O_5—C_5—N_6123.7 (4)
N_2—CA_2—CB_2105.8 (3)O_5—C_5—CA_5123.0 (3)
C_2—CA_2—CB_2111.7 (3)N_6—C_5—CA_5113.3 (3)
OG1_2—CB_2—CG2_2108.6 (3)C_5—N_6—CA_6122.1 (3)
OG1_2—CB_2—CA_2102.5 (3)N_6—CA_6—C_6106.7 (3)
CG2_2—CB_2—CA_2114.5 (3)N_6—CA_6—CB_6109.4 (3)
C3_2—OG1_2—CB_2106.5 (3)C_6—CA_6—CB_6109.2 (3)
O_2—C_2—N_3123.6 (4)CG_6—CB_6—CA_6113.0 (3)
O_2—C_2—CA_2120.1 (3)CD1_6—CG_6—CD2_6118.3 (4)
N_3—C_2—CA_2116.2 (3)CD1_6—CG_6—CB_6122.1 (4)
C_2—N_3—CA_3121.1 (3)CD2_6—CG_6—CB_6119.5 (3)
N_3—CA_3—C_3107.4 (3)CE1_6—CD1_6—CG_6121.3 (4)
N_3—CA_3—CB_3111.6 (3)CZ_6—CE1_6—CD1_6120.0 (4)
C_3—CA_3—CB_3111.3 (3)CE1_6—CZ_6—CE2_6119.7 (4)
CG_3—CB_3—CA_3112.0 (3)CD2_6—CE2_6—CZ_6119.9 (4)
CD1_3—CG_3—CD2_3118.0 (4)CE2_6—CD2_6—CG_6120.8 (4)
CD1_3—CG_3—CB_3121.6 (4)O_6—C_6—N_7122.4 (3)
CD2_3—CG_3—CB_3120.4 (4)O_6—C_6—CA_6118.5 (3)
CE1_3—CD1_3—CG_3120.9 (4)N_7—C_6—CA_6119.1 (3)
CZ_3—CE1_3—CD1_3120.5 (4)C_6—N_7—CA_7127.8 (3)
CE1_3—CZ_3—CE2_3120.1 (5)C_6—N_7—CD_7120.4 (3)
CD2_3—CE2_3—CZ_3119.1 (4)CA_7—N_7—CD_7111.3 (3)
CE2_3—CD2_3—CG_3121.4 (4)N_7—CA_7—C_7114.5 (3)
O_3—C_3—N_4122.2 (3)N_7—CA_7—CB_7103.5 (3)
O_3—C_3—CA_3119.2 (3)C_7—CA_7—CB_7109.2 (3)
N_4—C_3—CA_3118.6 (3)CG_7—CB_7—CA_7105.2 (3)
C_3—N_4—CA_4125.7 (3)CB_7—CG_7—CD_7103.6 (3)
C_3—N_4—CD_4120.5 (3)N_7—CD_7—CG_7101.5 (3)
CA_4—N_4—CD_4112.0 (3)O_7—C_7—N_1123.2 (4)
N_4—CA_4—C3_5109.8 (3)O_7—C_7—CA_7118.8 (3)
N_4—CA_4—CB_4102.3 (3)N_1—C_7—CA_7117.8 (3)
C3_5—CA_4—CB_4112.7 (3)
C_7—N_1—Ca_1—Cb_1129.3 (4)N_4—Ca_4—Cb_4—Cg_431.9 (4)
C_7—N_1—Ca_1—C3_299.0 (4)C3_5—Ca_4—Cb_4—Cg_485.9 (4)
Ca_1—N_1—C_7—Ca_7177.2 (3)N_4—Ca_4—C3_5—N_527.0 (5)
Ca_1—N_1—C_7—O_71.9 (6)N_4—Ca_4—C3_5—Sg_5149.3 (3)
N_1—Ca_1—Cb_1—Cg2_157.2 (4)Cb_4—Ca_4—C3_5—N_586.3 (5)
N_1—Ca_1—Cb_1—Cg1_167.0 (4)Cb_4—Ca_4—C3_5—Sg_597.4 (4)
C3_2—Ca_1—Cb_1—Cg2_1174.5 (3)Ca_4—Cb_4—Cg_4—Cd_440.1 (4)
C3_2—Ca_1—Cb_1—Cg1_161.2 (5)Cb_4—Cg_4—Cd_4—N_432.2 (4)
N_1—Ca_1—C3_2—N_26.8 (5)Ca_4—C3_5—N_5—Ca_5177.8 (4)
N_1—Ca_1—C3_2—Og1_2170.2 (3)Sg_5—C3_5—N_5—Ca_51.2 (4)
Cb_1—Ca_1—C3_2—N_2122.8 (4)Ca_4—C3_5—Sg_5—Cb_5178.3 (4)
Cb_1—Ca_1—C3_2—Og1_260.2 (4)N_5—C3_5—Sg_5—Cb_51.7 (3)
Ca_1—Cb_1—Cg1_1—Cd_173.4 (5)C3_5—N_5—Ca_5—Cb_50.2 (5)
Cg2_1—Cb_1—Cg1_1—Cd_1163.4 (4)C3_5—N_5—Ca_5—C_5176.5 (4)
Ca_1—C3_2—N_2—Ca_2175.1 (4)N_5—Ca_5—Cb_5—Sg_51.5 (5)
Og1_2—C3_2—N_2—Ca_21.8 (5)C_5—Ca_5—Cb_5—Sg_5175.0 (3)
Ca_1—C3_2—Og1_2—Cb_2174.5 (3)N_5—Ca_5—C_5—O_5175.8 (4)
N_2—C3_2—Og1_2—Cb_22.7 (5)N_5—Ca_5—C_5—N_64.0 (5)
C3_2—N_2—Ca_2—Cb_20.1 (4)Cb_5—Ca_5—C_5—O_50.6 (6)
C3_2—N_2—Ca_2—C_2123.3 (4)Cb_5—Ca_5—C_5—N_6179.6 (4)
N_2—Ca_2—Cb_2—Og1_21.3 (4)Ca_5—Cb_5—Sg_5—C3_51.8 (3)
N_2—Ca_2—Cb_2—Cg2_2116.1 (4)Ca_5—C_5—N_6—Ca_6177.6 (3)
C_2—Ca_2—Cb_2—Og1_2123.5 (3)O_5—C_5—N_6—Ca_62.2 (6)
C_2—Ca_2—Cb_2—Cg2_2119.2 (4)C_5—N_6—Ca_6—Cb_677.0 (4)
N_2—Ca_2—C_2—O_2177.3 (4)C_5—N_6—Ca_6—C_6164.9 (3)
N_2—Ca_2—C_2—N_33.1 (5)N_6—Ca_6—Cb_6—Cg_6166.9 (3)
Cb_2—Ca_2—C_2—O_262.7 (5)C_6—Ca_6—Cb_6—Cg_676.6 (4)
Cb_2—Ca_2—C_2—N_3116.9 (4)N_6—Ca_6—C_6—O_634.2 (5)
Ca_2—Cb_2—Og1_2—C3_22.1 (4)N_6—Ca_6—C_6—N_7147.1 (3)
Cg2_2—Cb_2—Og1_2—C3_2119.3 (4)Cb_6—Ca_6—C_6—O_684.0 (4)
Ca_2—C_2—N_3—Ca_3178.6 (3)Cb_6—Ca_6—C_6—N_794.6 (4)
O_2—C_2—N_3—Ca_31.8 (6)Ca_6—Cb_6—Cg_6—Cd1_698.5 (5)
C_2—N_3—Ca_3—Cb_379.5 (4)Ca_6—Cb_6—Cg_6—Cd2_677.6 (5)
C_2—N_3—Ca_3—C_3158.2 (3)Cb_6—Cg_6—Cd1_6—Ce1_6175.2 (4)
N_3—Ca_3—Cb_3—Cg_3171.2 (3)Cd2_6—Cg_6—Cd1_6—Ce1_60.9 (6)
C_3—Ca_3—Cb_3—Cg_368.8 (4)Cb_6—Cg_6—Cd2_6—Ce2_6174.6 (4)
N_3—Ca_3—C_3—O_357.9 (5)Cd1_6—Cg_6—Cd2_6—Ce2_61.7 (6)
N_3—Ca_3—C_3—N_4122.8 (4)Cg_6—Cd1_6—Ce1_6—Cz_60.3 (7)
Cb_3—Ca_3—C_3—O_364.5 (5)Cd1_6—Ce1_6—Cz_6—Ce2_60.8 (7)
Cb_3—Ca_3—C_3—N_4114.8 (4)Ce1_6—Cz_6—Ce2_6—Cd2_60.1 (7)
Ca_3—Cb_3—Cg_3—Cd1_3107.5 (4)Cz_6—Ce2_6—Cd2_6—Cg_61.2 (7)
Ca_3—Cb_3—Cg_3—Cd2_372.0 (5)Ca_6—C_6—N_7—Ca_74.6 (6)
Cb_3—Cg_3—Cd1_3—Ce1_3179.6 (4)Ca_6—C_6—N_7—Cd_7166.3 (3)
Cd2_3—Cg_3—Cd1_3—Ce1_30.9 (6)O_6—C_6—N_7—Ca_7176.8 (4)
Cb_3—Cg_3—Cd2_3—Ce2_3179.2 (4)O_6—C_6—N_7—Cd_712.3 (6)
Cd1_3—Cg_3—Cd2_3—Ce2_30.3 (6)C_6—N_7—Ca_7—Cb_7161.4 (4)
Cg_3—Cd1_3—Ce1_3—Cz_30.5 (7)C_6—N_7—Ca_7—C_779.8 (5)
Cd1_3—Ce1_3—Cz_3—Ce2_31.1 (7)Cd_7—N_7—Ca_7—Cb_710.2 (4)
Ce1_3—Cz_3—Ce2_3—Cd2_32.2 (8)Cd_7—N_7—Ca_7—C_7108.6 (4)
Cz_3—Ce2_3—Cd2_3—Cg_31.8 (7)C_6—N_7—Cd_7—Cg_7141.6 (4)
Ca_3—C_3—N_4—Ca_411.6 (6)Ca_7—N_7—Cd_7—Cg_730.7 (4)
Ca_3—C_3—N_4—Cd_4175.0 (4)N_7—Ca_7—Cb_7—Cg_714.8 (4)
O_3—C_3—N_4—Ca_4169.1 (4)C_7—Ca_7—Cb_7—Cg_7137.1 (4)
O_3—C_3—N_4—Cd_45.7 (6)N_7—Ca_7—C_7—N_120.1 (5)
C_3—N_4—Ca_4—Cb_4176.5 (4)N_7—Ca_7—C_7—O_7164.3 (4)
C_3—N_4—Ca_4—C3_556.7 (5)Cb_7—Ca_7—C_7—N_195.4 (4)
Cd_4—N_4—Ca_4—Cb_412.0 (4)Cb_7—Ca_7—C_7—O_780.2 (5)
Cd_4—N_4—Ca_4—C3_5107.9 (4)Ca_7—Cb_7—Cg_7—Cd_733.4 (4)
C_3—N_4—Cd_4—Cg_4152.6 (4)Cb_7—Cg_7—Cd_7—N_738.5 (4)
Ca_4—N_4—Cd_4—Cg_412.8 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O_8—H50_8···O_31.09 (7)1.88 (7)2.920 (5)158 (5)
O_8—H51_8···O_61.16 (11)1.72 (11)2.866 (5)171 (8)
 

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