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The three-dimensional solid-state structures of two modifications of doxazosin mesylate C23H26N5O_5^+·CH3SO_3^-, 4-amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]-6,7-dimethoxyquinazoline methanesulfonate, a commonly used antihypertensive agent, have been determined by synchrotron X-ray powder diffraction. An anhydrous form (A) and a dihydrate form (dG) crystallize in monoclinic space groups. In both forms the doxazosin molecule is protonated at the N1 atom of the quinazoline bicycle. The N1 atom, and the amino H atoms and O atoms of the mesylate moieties are involved in three-dimensional hydrogen-bonding networks, while solvent water molecules and carboxamide O atoms are also incorporated in a hydrogen-bonding network in dG.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768103022729/sx5006sup1.cif
Contains datablocks dox, doxA, doxG

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768103022729/sx5006doxAsup2.rtv
Contains datablock SX5006_A

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768103022729/sx5006doxGsup3.rtv
Contains datablock SX5006_dG

CCDC references: 227673; 227674

Computing details top

For both compounds, cell refinement: LSPAID (Visser et al., 1986); data reduction: MRIA (Zlokazov et al., 1992); program(s) used to solve structure: MRIA; program(s) used to refine structure: MRIA; molecular graphics: PLUTON92 (Spek, 1992); software used to prepare material for publication: MRIA.

(doxA) 4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]- 6,7-dimethoxyquinazoline methanesulfonate top
Crystal data top
C23H26N5O5+·CH3SO3F(000) = 2304
Mr = 547.58Dx = 1.447 Mg m3
Monoclinic, C2/cSynchrotron radiation, λ = 0.79985(1) Å
a = 35.259 (2) ŵ = 0.19 mm1
b = 7.7634 (5) ÅT = 295 K
c = 20.9373 (12) ÅParticle morphology: no specific habit
β = 118.715 (7)°white
V = 5026.4 (5) Å3cylinder, 15 × 1 mm
Z = 8
Data collection top
ESRF powder
diffractometer
Data collection mode: transmission
Radiation source: BM1B bending magnet at ESRF, synchrotron radiationScan method: continuous
Si 111 double crystal monochromator2θmin = 2.030°, 2θmax = 35.525°, 2θstep = 0.005°
Specimen mounting: specimen was sealed in a 1 mm diameter borosilicate glass capillary
Refinement top
Refinement on Inet112 restraints
Least-squares matrix: full with fixed elements per cycle35 constraints
Rp = 0.040H-atom parameters not refined
Rwp = 0.056Weighting scheme based on measured s.u.'s
Rexp = 0.025(Δ/σ)max = 0.03
6700 data pointsBackground function: Chebyshev polynomial up to the 5th order
Profile function: split-type pseudo-Voigt (Toraya, 1986)Preferred orientation correction: Symmetrized harmonics expansion up to the 4th order (Ahtee et al., 1989, (Jarvinen, 1993)
177 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N10.0801 (3)0.3585 (11)0.0891 (5)0.032 (3)*
C20.1002 (3)0.4240 (14)0.0535 (6)0.032 (3)*
N30.0801 (3)0.4358 (13)0.0190 (5)0.032 (3)*
C40.0405 (3)0.3776 (15)0.0591 (6)0.032 (3)*
C50.0259 (4)0.2380 (15)0.0618 (6)0.032 (3)*
C60.0452 (3)0.1710 (11)0.0250 (5)0.032 (3)*
C70.0223 (3)0.1622 (15)0.0525 (7)0.032 (3)*
C80.0198 (3)0.2229 (11)0.0893 (5)0.032 (3)*
C90.0384 (3)0.2956 (18)0.0504 (8)0.032 (3)*
C100.0170 (3)0.3013 (11)0.0253 (5)0.032 (3)*
O110.0856 (2)0.0990 (10)0.0561 (4)0.032 (3)*
C120.1092 (3)0.1009 (11)0.1344 (5)0.032 (3)*
O130.0441 (2)0.0965 (11)0.0843 (4)0.032 (3)*
C140.0180 (3)0.0856 (12)0.1590 (5)0.032 (3)*
N150.0230 (3)0.3871 (12)0.1329 (5)0.032 (3)*
N160.1409 (3)0.4881 (13)0.0922 (5)0.032 (3)*
C170.1641 (3)0.5576 (12)0.0563 (5)0.032 (3)*
C180.1989 (3)0.6796 (11)0.1001 (4)0.032 (3)*
N190.2269 (4)0.6005 (12)0.1717 (5)0.032 (3)*
C200.2040 (2)0.5578 (10)0.2116 (4)0.032 (3)*
C210.1647 (3)0.4653 (11)0.1705 (4)0.032 (3)*
C220.2697 (4)0.5649 (17)0.1984 (6)0.032 (3)*
O230.2923 (3)0.5111 (13)0.2603 (5)0.032 (3)*
C240.2897 (4)0.6108 (15)0.1493 (6)0.032 (3)*
O250.2640 (2)0.5319 (8)0.0808 (3)0.064 (4)*
C260.2855 (3)0.4970 (16)0.0413 (6)0.064 (4)*
C270.2610 (3)0.4320 (15)0.0293 (6)0.064 (4)*
C280.2811 (3)0.3913 (12)0.0700 (4)0.064 (4)*
C290.3262 (4)0.4154 (16)0.0406 (6)0.064 (4)*
C300.3497 (3)0.5026 (12)0.0255 (4)0.064 (4)*
C310.3307 (4)0.5092 (18)0.0722 (7)0.064 (4)*
O320.3547 (2)0.5989 (9)0.1387 (4)0.064 (4)*
C330.3368 (4)0.5517 (15)0.1869 (6)0.064 (4)*
S340.4102 (1)0.0399 (6)0.2299 (2)0.052 (4)*
O350.4453 (2)0.0298 (10)0.2204 (4)0.052 (4)*
C360.3653 (3)0.0747 (11)0.1425 (5)0.052 (4)*
O370.4247 (4)0.2072 (14)0.2693 (6)0.052 (4)*
O380.3978 (2)0.0839 (10)0.2670 (4)0.052 (4)*
H10.09330.35590.13590.05*
H50.04120.24260.11240.05*
H80.03550.21500.13980.05*
H12A0.13690.04780.15070.05*
H12B0.09330.03840.15340.05*
H12C0.11310.21780.15140.05*
H14A0.03430.03820.18070.05*
H14B0.00790.19850.17850.05*
H14C0.00630.01260.16970.05*
H15A0.03780.43010.15190.05*
H15B0.00280.35010.16050.05*
H17A0.14350.61510.01200.05*
H17B0.17640.46250.04240.05*
H18A0.18670.78620.10630.05*
H18B0.21570.70560.07570.05*
H20A0.22290.48960.25380.05*
H20B0.19760.66370.22910.05*
H21A0.14540.49500.18980.05*
H21B0.17120.34360.17990.05*
H240.28880.73600.14280.05*
H270.23140.41630.04870.05*
H280.26490.34790.11690.05*
H290.34030.37320.06530.05*
H300.37630.55350.03830.05*
H33A0.35290.60800.23380.05*
H33B0.33850.42810.19460.05*
H36A0.37290.15760.11650.05*
H36B0.34140.11720.14770.05*
H36C0.35740.03190.11600.05*
Geometric parameters (Å, º) top
N1—C21.35 (2)C18—H18B0.97
N1—C91.38 (1)N19—C201.45 (2)
N1—H10.86N19—C221.36 (2)
C2—N31.33 (1)C20—C211.43 (1)
C2—N161.36 (1)C20—H20A0.97
N3—C41.32 (1)C20—H20B0.97
C4—C101.45 (2)C21—H21A0.97
C4—N151.36 (2)C21—H21B0.97
C5—C61.35 (2)C22—O231.22 (1)
C5—C101.42 (2)C22—C241.54 (2)
C5—H50.93C24—O251.42 (1)
C6—C71.43 (2)C24—C331.53 (2)
C6—O111.37 (1)C24—H240.98
C7—C81.39 (1)O25—C261.39 (2)
C7—O131.34 (2)C26—C271.40 (1)
C8—C91.39 (2)C26—C311.41 (2)
C8—H80.93C27—C281.38 (2)
C9—C101.39 (2)C27—H270.93
O11—C121.44 (1)C28—C291.41 (2)
C12—H12A0.96C28—H280.93
C12—H12B0.96C29—C301.40 (1)
C12—H12C0.96C29—H290.93
O13—C141.38 (1)C30—C311.43 (2)
C14—H14A0.96C30—H300.93
C14—H14B0.96C31—O321.42 (1)
C14—H14C0.96O32—C331.47 (2)
N15—H15A0.86C33—H33A0.97
N15—H15B0.86C33—H33B0.97
N16—C171.45 (2)S34—O351.45 (1)
N16—C211.45 (1)S34—C361.773 (8)
C17—C181.47 (1)S34—O371.49 (1)
C17—H17A0.97S34—O381.43 (1)
C17—H17B0.97C36—H36A0.96
C18—N191.48 (1)C36—H36B0.96
C18—H18A0.97C36—H36C0.96
C9—N1—H1120C18—N19—C20113.2 (8)
C2—N1—H1120C20—N19—C22122 (1)
C2—N1—C9120 (1)N19—C20—H20B109
N1—C2—N16120 (1)N19—C20—H20A109
N1—C2—N3121 (1)N19—C20—C21114.6 (8)
N3—C2—N16119 (1)H20A—C20—H20B108
C2—N3—C4122 (1)C21—C20—H20B109
N3—C4—N15118 (1)C21—C20—H20A109
N3—C4—C10121 (1)N16—C21—C20119.2 (7)
C10—C4—N15121 (1)C20—C21—H21B108
C10—C5—H5119C20—C21—H21A108
C6—C5—H5119N16—C21—H21B107
C6—C5—C10122 (1)N16—C21—H21A108
C5—C6—O11125 (1)H21A—C21—H21B107
C5—C6—C7120 (1)N19—C22—C24117 (1)
C7—C6—O11114.4 (9)N19—C22—O23122 (1)
C6—C7—O13116 (1)O23—C22—C24121 (1)
C6—C7—C8119 (1)C22—C24—H24109
C8—C7—O13125 (1)C22—C24—C33109 (1)
C7—C8—H8120C22—C24—O25107.5 (9)
C7—C8—C9120 (1)C33—C24—H24109
C9—C8—H8120O25—C24—H24109
N1—C9—C8118 (1)O25—C24—C33113.6 (9)
C8—C9—C10122 (1)C24—O25—C26114.9 (8)
N1—C9—C10120 (1)O25—C26—C31122 (1)
C5—C10—C9117 (1)O25—C26—C27118 (1)
C4—C10—C9116 (1)C27—C26—C31120 (1)
C4—C10—C5126 (1)C26—C27—H27120
C6—O11—C12116.0 (8)C26—C27—C28120 (1)
O11—C12—H12C109C28—C27—H27120
O11—C12—H12B109C27—C28—H28120
O11—C12—H12A109C27—C28—C29120 (1)
H12B—C12—H12C109C29—C28—H28120
H12A—C12—H12C109C28—C29—H29120
H12A—C12—H12B109C28—C29—C30120 (1)
C7—O13—C14110.9 (9)C30—C29—H29120
O13—C14—H14C110C29—C30—H30122
O13—C14—H14B110C29—C30—C31116.4 (9)
O13—C14—H14A109C31—C30—H30122
H14B—C14—H14C109C26—C31—C30119 (1)
H14A—C14—H14C109C30—C31—O32116 (1)
H14A—C14—H14B109C26—C31—O32120 (1)
C4—N15—H15B120C31—O32—C33107.5 (9)
C4—N15—H15A120C24—C33—O32107 (1)
H15A—N15—H15B120O32—C33—H33B110
C2—N16—C21120.1 (9)O32—C33—H33A110
C2—N16—C17122 (1)C24—C33—H33B110
C17—N16—C21117.8 (8)C24—C33—H33A110
N16—C17—H17B108H33A—C33—H33B109
N16—C17—H17A108O37—S34—O38113.5 (6)
N16—C17—C18115.1 (9)C36—S34—O38108.0 (5)
H17A—C17—H17B108C36—S34—O37109.7 (6)
C18—C17—H17B109O35—S34—O38109.1 (5)
C18—C17—H17A108O35—S34—O37108.2 (7)
C17—C18—H18B110O35—S34—C36108.3 (5)
C17—C18—H18A110S34—C36—H36C109
C17—C18—N19108.4 (7)S34—C36—H36B109
H18A—C18—H18B108S34—C36—H36A109
N19—C18—H18B110H36B—C36—H36C110
N19—C18—H18A110H36A—C36—H36C109
C18—N19—C22125 (1)H36A—C36—H36B109
(doxG) 4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]- 6,7-dimethoxyquinazoline methanesulfonate dihydrate top
Crystal data top
C23H26N5O5+·CH3SO3·2(H2O)F(000) = 1232
Mr = 583.61Dx = 1.430 Mg m3
Monoclinic, P21/cSynchrotron radiation, λ = 0.69999(1) Å
a = 8.2956 (6) ŵ = 0.19 mm1
b = 32.1542 (15) ÅT = 295 K
c = 10.6473 (8) ÅParticle morphology: no specific habit
β = 107.372 (7)°white
V = 2710.5 (3) Å3cylinder, 15 × 1 mm
Z = 4
Data collection top
ESRF powder
diffractometer
Data collection mode: transmission
Radiation source: ID31 bending magnet at ESRF, synchrotron radiationScan method: continuous
Si 111 double crystal monochromator2θmin = 2.049°, 2θmax = 30.999°, 2θstep = 0.003°
Specimen mounting: specimen was sealed in a 1 mm diameter borosilicate glass capillary
Refinement top
Refinement on Inet112 restraints
Least-squares matrix: full with fixed elements per cycle35 constraints
Rp = 0.049H-atom parameters not refined
Rwp = 0.072Weighting scheme based on measured s.u.'s
Rexp = 0.026(Δ/σ)max = 0.03
9651 data pointsBackground function: Chebyshev polynomial up to the 5th order
Profile function: split-type pseudo-Voigt (Toraya, 1986)Preferred orientation correction: Symmetrized harmonics expansion up to the 4th order (Ahtee et al., 1989, (Jarvinen, 1993)
185 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N10.0910 (11)0.0575 (2)0.4854 (8)0.041 (3)*
C20.1022 (18)0.0745 (5)0.6039 (17)0.041 (3)*
N30.1948 (12)0.0580 (2)0.7157 (10)0.041 (3)*
C40.2761 (14)0.0219 (4)0.7189 (11)0.041 (3)*
C50.3665 (15)0.0345 (5)0.5820 (14)0.041 (3)*
C60.3546 (14)0.0496 (4)0.4607 (12)0.041 (3)*
C70.2540 (14)0.0306 (4)0.3454 (11)0.041 (3)*
C80.1647 (13)0.0050 (4)0.3550 (12)0.041 (3)*
C90.1817 (19)0.0213 (5)0.4811 (17)0.041 (3)*
C100.2771 (13)0.0023 (4)0.5955 (13)0.041 (3)*
O110.4486 (8)0.0831 (2)0.4403 (6)0.041 (3)*
C120.5389 (11)0.1062 (3)0.5536 (9)0.041 (3)*
O130.2516 (11)0.0489 (2)0.2305 (9)0.041 (3)*
C140.1442 (12)0.0303 (3)0.1114 (11)0.041 (3)*
N150.3574 (10)0.0077 (3)0.8390 (9)0.041 (3)*
N160.0017 (12)0.1070 (4)0.6088 (10)0.041 (3)*
C170.0873 (16)0.1307 (4)0.4905 (13)0.041 (3)*
C180.0112 (14)0.1702 (4)0.4871 (12)0.041 (3)*
N190.0327 (12)0.1936 (4)0.6098 (10)0.041 (3)*
C200.1083 (11)0.1710 (3)0.7281 (10)0.041 (3)*
C210.0149 (11)0.1299 (3)0.7290 (11)0.041 (3)*
C220.0182 (19)0.2351 (5)0.6091 (16)0.041 (3)*
O230.0111 (7)0.2554 (2)0.7107 (6)0.041 (3)*
C240.1082 (16)0.2539 (5)0.4736 (14)0.041 (3)*
O250.2535 (11)0.2279 (2)0.4144 (8)0.073 (5)*
C260.3668 (12)0.2453 (4)0.3041 (10)0.073 (5)*
C270.4877 (14)0.2194 (4)0.2210 (11)0.073 (5)*
C280.5994 (13)0.2358 (4)0.1065 (11)0.073 (5)*
C290.5835 (15)0.2774 (4)0.0715 (12)0.073 (5)*
C300.4675 (13)0.3036 (4)0.1554 (11)0.073 (5)*
C310.3539 (11)0.2873 (3)0.2715 (9)0.073 (5)*
O320.2490 (11)0.3144 (2)0.3579 (9)0.073 (5)*
C330.1667 (14)0.2981 (4)0.4857 (11)0.073 (5)*
S340.4611 (5)0.1034 (2)0.0695 (4)0.069 (4)*
O350.6075 (10)0.1129 (3)0.1737 (8)0.069 (4)*
C360.5030 (12)0.1078 (4)0.0830 (11)0.069 (4)*
O370.3235 (11)0.1319 (2)0.0721 (10)0.069 (4)*
O380.4095 (10)0.0605 (2)0.0812 (9)0.069 (4)*
O390.0714 (9)0.0872 (2)0.2223 (6)0.038 (5)*
O400.1446 (9)0.1568 (2)0.2353 (7)0.046 (6)*
H10.02910.06880.41410.05*
H50.43300.04820.65650.05*
H80.09520.01780.28010.05*
H12A0.59900.12850.52770.05*
H12B0.46090.11740.59560.05*
H12C0.61760.08820.61390.05*
H14A0.15280.04580.03670.05*
H14B0.17920.00210.10500.05*
H14C0.02930.03060.11340.05*
H15A0.35500.02160.90740.05*
H16A0.41220.01540.84800.05*
H17A0.20040.13760.49240.05*
H17B0.09630.11420.41240.05*
H18A0.12090.16330.47780.05*
H18B0.04900.18710.41230.05*
H20A0.10520.18770.80330.05*
H20B0.22560.16530.73550.05*
H21A0.07570.11340.80460.05*
H21B0.09710.13550.73580.05*
H240.03200.25370.41880.05*
H270.49370.19150.24180.05*
H280.68440.21920.05330.05*
H290.65150.28750.00880.05*
H300.46450.33170.13540.05*
H33A0.24410.29830.53830.05*
H33B0.07040.31540.52940.05*
H36A0.40270.10130.15300.05*
H36B0.59140.08880.08520.05*
H36C0.53780.13570.09380.05*
H39A0.17890.09580.20600.05*
H39B0.00300.10920.22640.05*
H40A0.20460.15250.17880.05*
H40B0.10480.18300.22800.05*
Geometric parameters (Å, º) top
N1—C21.35 (2)N19—C221.40 (2)
N1—C91.39 (2)C20—C211.53 (1)
N1—H10.86C20—H20A0.97
C2—N31.32 (2)C20—H20B0.97
C2—N161.35 (2)C21—H21A0.97
N3—C41.34 (1)C21—H21B0.97
C4—C101.46 (2)C22—O231.22 (2)
C4—N151.34 (1)C22—C241.54 (2)
C5—C61.36 (2)C24—O251.45 (2)
C5—C101.43 (2)C24—C331.52 (2)
C5—H50.93C24—H240.98
C6—C71.40 (2)O25—C261.38 (1)
C6—O111.38 (1)C26—C271.40 (2)
C7—C81.38 (2)C26—C311.41 (2)
C7—O131.35 (2)C27—C281.40 (1)
C8—C91.41 (2)C27—H270.93
C8—H80.93C28—C291.41 (2)
C9—C101.38 (2)C28—H280.93
O11—C121.42 (1)C29—C301.39 (2)
C12—H12A0.96C29—H290.93
C12—H12B0.96C30—C311.41 (1)
C12—H12C0.96C30—H300.93
O13—C141.44 (1)C31—O321.37 (1)
C14—H14A0.96O32—C331.43 (1)
C14—H14B0.96C33—H33A0.97
C14—H14C0.96C33—H33B0.97
N15—H15A0.86S34—O351.412 (8)
N15—H16A0.86S34—C361.76 (1)
N16—C171.47 (2)S34—O371.47 (1)
N16—C211.45 (2)S34—O381.461 (9)
C17—C181.52 (2)C36—H36A0.96
C17—H17A0.97C36—H36B0.96
C17—H17B0.97C36—H36C0.96
C18—N191.47 (2)O39—H39A0.90
C18—H18A0.97O39—H39B0.90
C18—H18B0.97O40—H40A0.90
N19—C201.43 (1)O40—H40B0.90
C9—N1—H1121C20—N19—C22123 (1)
C2—N1—H1121N19—C20—H20B110
C2—N1—C9119 (1)N19—C20—H20A109
N1—C2—N16119 (1)N19—C20—C21110.8 (9)
N1—C2—N3123 (1)H20A—C20—H20B108
N3—C2—N16118 (1)C21—C20—H20B109
C2—N3—C4122 (1)C21—C20—H20A109
N3—C4—N15115 (1)N16—C21—C20109.7 (9)
N3—C4—C10119 (1)C20—C21—H21B110
C10—C4—N15125 (1)C20—C21—H21A110
C10—C5—H5120N16—C21—H21B110
C6—C5—H5119N16—C21—H21A110
C6—C5—C10120 (1)H21A—C21—H21B108
C5—C6—O11123 (1)N19—C22—C24116 (1)
C5—C6—C7122 (1)N19—C22—O23122 (1)
C7—C6—O11115 (1)O23—C22—C24122 (1)
C6—C7—O13117 (1)C22—C24—H24110
C6—C7—C8119 (1)C22—C24—C33111 (1)
C8—C7—O13124 (1)C22—C24—O25107 (1)
C7—C8—H8121C33—C24—H24110
C7—C8—C9118 (1)O25—C24—H24110
C9—C8—H8121O25—C24—C33109 (1)
N1—C9—C8116 (1)C24—O25—C26113.7 (9)
C8—C9—C10123 (1)O25—C26—C31121 (1)
N1—C9—C10121 (1)O25—C26—C27118.3 (9)
C5—C10—C9117 (1)C27—C26—C31121 (1)
C4—C10—C9117 (1)C26—C27—H27120
C4—C10—C5126 (1)C26—C27—C28119 (1)
C6—O11—C12116.8 (8)C28—C27—H27120
O11—C12—H12C109C27—C28—H28120
O11—C12—H12B109C27—C28—C29120 (1)
O11—C12—H12A109C29—C28—H28120
H12B—C12—H12C109C28—C29—H29120
H12A—C12—H12C110C28—C29—C30121 (1)
H12A—C12—H12B110C30—C29—H29120
C7—O13—C14116.9 (9)C29—C30—H30120
O13—C14—H14C109C29—C30—C31119 (1)
O13—C14—H14B109C31—C30—H30120
O13—C14—H14A110C26—C31—C30119 (1)
H14B—C14—H14C110C30—C31—O32118.3 (9)
H14A—C14—H14C109C26—C31—O32121.6 (9)
H14A—C14—H14B109C31—O32—C33115.6 (9)
C4—N15—H16A120C24—C33—O32110 (1)
C4—N15—H15A120O32—C33—H33B110
H15A—N15—H16A120O32—C33—H33A110
C2—N16—C21123 (1)C24—C33—H33B110
C2—N16—C17122 (1)C24—C33—H33A110
C17—N16—C21112.2 (9)H33A—C33—H33B108
N16—C17—H17B110O37—S34—O38109.8 (5)
N16—C17—H17A110C36—S34—O38107.3 (6)
N16—C17—C18109 (1)C36—S34—O37109.6 (6)
H17A—C17—H17B108O35—S34—O38110.0 (6)
C18—C17—H17B110O35—S34—O37109.9 (6)
C18—C17—H17A110O35—S34—C36110.3 (6)
C17—C18—H18B110S34—C36—H36C110
C17—C18—H18A110S34—C36—H36B109
C17—C18—N19109 (1)S34—C36—H36A110
H18A—C18—H18B108H36B—C36—H36C109
N19—C18—H18B110H36A—C36—H36C109
N19—C18—H18A110H36A—C36—H36B110
C18—N19—C22122 (1)H39A—O39—H39B110
C18—N19—C20115.3 (9)H40A—O40—H40B110
 

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