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The asymmetric unit of the title compound {systematic name: 4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-hydr­oxy-1-[2-(2-methyl-4-oxo-3,4,6,7,8,9-hexa­hydro-2H-pyrido[1,2-a]pyrimidin-3-yl)­eth­yl]piperidine}, C23H27FN4O2, contains two independent risperidone mol­ecules. The piperidine and the tetra­hydro­pyridine rings adopt chair and sofa conformations, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027930/hk2060sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027930/hk2060Isup2.hkl
Contains datablock I

CCDC reference: 618227

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.064
  • wR factor = 0.151
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 37 Perc. PLAT230_ALERT_2_B Hirshfeld Test Diff for C2 - C3 .. 8.77 su
Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for C17 - C18 .. 6.11 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C40 - C41 .. 6.72 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C19 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C42 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N12 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.09 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C18 - C19 ... 1.38 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C19 - C20 ... 1.42 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C41 - C42 ... 1.43 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C42 - C43 ... 1.43 Ang.
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: CrystalStructure.

4-(6-fluoro-1,2- benzisoxazol-3-yl)-1-hydroxy-1-[2-(2-methyl-4-oxo-3,4,6,7,8,9-hexahydro-2H- pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidine top
Crystal data top
C23H27FN4O2Z = 4
Mr = 410.49F(000) = 872.00
Triclinic, P1Dx = 1.300 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71075 Å
a = 9.938 (4) ÅCell parameters from 11861 reflections
b = 11.016 (6) Åθ = 3.0–27.5°
c = 20.274 (9) ŵ = 0.09 mm1
α = 75.240 (17)°T = 298 K
β = 79.514 (13)°Needle, colorless
γ = 81.397 (17)°0.29 × 0.16 × 0.12 mm
V = 2097.8 (17) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
Rint = 0.051
Detector resolution: 10.00 pixels mm-1θmax = 27.5°
ω scansh = 1211
20587 measured reflectionsk = 1414
9462 independent reflectionsl = 2626
3536 reflections with F2 > 2σ(F2)
Refinement top
Refinement on F2 w = 1/[0.0003Fo2 + 1σ(Fo2)]/(4Fo2)
R[F2 > 2σ(F2)] = 0.064(Δ/σ)max < 0.001
wR(F2) = 0.151Δρmax = 0.60 e Å3
S = 1.05Δρmin = 0.68 e Å3
9462 reflectionsExtinction correction: Larson (1970)
596 parametersExtinction coefficient: 155 (21)
All H-atom parameters refined
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
F110.43529 (16)0.6723 (2)0.31536 (9)0.0944 (6)
F210.19762 (16)0.29901 (19)0.15606 (10)0.0956 (6)
O110.03428 (19)0.7445 (2)0.28246 (11)0.0780 (7)
O120.8642 (2)0.2433 (2)0.50955 (12)0.0985 (8)
O210.63702 (19)0.2636 (2)0.22463 (10)0.0691 (6)
O221.4669 (2)0.7711 (2)0.00742 (10)0.0829 (7)
N110.1514 (2)0.6612 (2)0.30565 (13)0.0810 (9)
N120.4383 (2)0.3322 (2)0.44176 (11)0.0628 (7)
N130.8983 (2)0.0682 (2)0.59419 (11)0.0615 (7)
N140.7159 (2)0.0373 (2)0.66190 (12)0.0697 (8)
N210.7415 (2)0.3495 (2)0.20516 (12)0.0678 (8)
N221.0271 (2)0.6695 (2)0.05724 (11)0.0602 (7)
N231.5015 (2)0.9463 (2)0.09250 (11)0.0564 (7)
N241.3358 (2)1.0453 (2)0.16215 (12)0.0725 (8)
C10.0785 (2)0.6807 (2)0.30832 (13)0.0593 (9)
C20.2100 (2)0.7236 (2)0.29494 (13)0.0633 (9)
C30.3023 (2)0.6385 (2)0.32612 (13)0.0679 (10)
C40.2729 (3)0.5213 (3)0.36887 (14)0.0788 (11)
C50.1387 (2)0.4821 (2)0.37953 (13)0.0678 (9)
C60.0410 (2)0.5630 (2)0.34881 (12)0.0558 (8)
C70.1060 (2)0.5581 (3)0.34299 (13)0.0606 (9)
C80.2026 (2)0.4476 (2)0.37271 (13)0.0625 (9)
C90.3473 (2)0.4484 (3)0.33703 (14)0.0820 (11)
C100.4381 (2)0.3350 (3)0.36954 (14)0.0804 (11)
C110.3006 (2)0.3224 (3)0.47846 (14)0.0831 (11)
C120.2011 (2)0.4343 (3)0.44947 (13)0.0780 (10)
C130.5353 (2)0.2298 (3)0.47353 (14)0.0725 (10)
C140.5714 (2)0.2546 (3)0.53857 (16)0.0769 (11)
C150.6675 (2)0.1509 (2)0.57559 (13)0.0607 (9)
C160.8125 (2)0.1618 (3)0.55620 (14)0.0660 (9)
C171.0484 (2)0.0799 (3)0.57326 (17)0.0872 (12)
C181.1349 (3)0.0112 (4)0.6192 (2)0.111 (2)
C191.0864 (3)0.1243 (5)0.6548 (2)0.1172 (18)
C200.9447 (2)0.1236 (3)0.68401 (18)0.0904 (12)
C210.8480 (2)0.0262 (2)0.64460 (14)0.0636 (9)
C220.6262 (2)0.0524 (2)0.62672 (14)0.0616 (9)
C230.4794 (2)0.0305 (3)0.64950 (18)0.0879 (12)
C240.5314 (2)0.3199 (2)0.18976 (13)0.0574 (8)
C250.4101 (2)0.2692 (2)0.19489 (13)0.0639 (9)
C260.3195 (2)0.3432 (3)0.15407 (16)0.0686 (10)
C270.3435 (2)0.4596 (3)0.11143 (16)0.0751 (10)
C280.4633 (2)0.5079 (2)0.10857 (14)0.0698 (10)
C290.5598 (2)0.4355 (2)0.14898 (13)0.0568 (8)
C300.6959 (2)0.4485 (2)0.16125 (13)0.0577 (8)
C310.7784 (2)0.5574 (2)0.13248 (13)0.0590 (8)
C320.9109 (2)0.5410 (3)0.16283 (13)0.0687 (10)
C330.9924 (2)0.6534 (3)0.13153 (13)0.0696 (10)
C340.9026 (2)0.6922 (3)0.02545 (14)0.0676 (9)
C350.8139 (2)0.5836 (3)0.05403 (13)0.0693 (10)
C361.1166 (2)0.7701 (3)0.02606 (14)0.0667 (10)
C371.2048 (2)0.7494 (2)0.04044 (13)0.0638 (9)
C381.2905 (2)0.8555 (2)0.07606 (12)0.0551 (8)
C391.4231 (2)0.8508 (2)0.05536 (13)0.0576 (8)
C401.6400 (2)0.9392 (3)0.07317 (16)0.0787 (11)
C411.7334 (3)1.0210 (4)0.1259 (2)0.0933 (15)
C421.6693 (3)1.1427 (5)0.1558 (2)0.1096 (19)
C431.5467 (3)1.1398 (3)0.18280 (19)0.0948 (13)
C441.4552 (2)1.0397 (3)0.14375 (14)0.0657 (9)
C451.2545 (2)0.9510 (2)0.12871 (14)0.0625 (9)
C461.1188 (2)0.9636 (3)0.15511 (18)0.0908 (12)
H20.23390.80260.26740.076*
H40.34230.46990.39000.095*
H50.11490.40280.40690.081*
H80.16890.37150.36800.075*
H250.39140.19130.22370.077*
H270.27790.50510.08460.090*
H280.48050.58670.08050.084*
H310.72230.63230.14400.071*
H910.38250.52430.33950.098*
H920.34890.44800.28910.098*
H1010.53130.33900.34500.096*
H1020.40400.25880.36660.096*
H1110.30120.31950.52660.100*
H1120.26960.24540.47470.100*
H1210.22780.51090.45630.094*
H1220.10880.42170.47370.094*
H1310.49390.15120.48550.087*
H1320.61880.22300.44080.087*
H1410.48680.26470.57010.092*
H1420.61480.33230.52570.092*
H1711.06460.16450.57330.105*
H1721.07510.06630.52700.105*
H1811.15130.03080.65320.133*
H1821.22150.03100.59110.133*
H1911.13950.15930.69230.141*
H1921.10370.17960.62310.141*
H2010.93540.10900.72990.108*
H2020.91720.20610.68730.108*
H2310.45150.04170.69570.105*
H2320.46800.05390.64850.105*
H2330.42370.08970.61910.105*
H3210.88830.53260.21230.082*
H3220.96650.46520.15360.082*
H3310.93770.72900.14150.084*
H3321.07650.63960.15160.084*
H3410.84990.76930.03450.081*
H3420.92840.70150.02390.081*
H3510.72920.60510.03420.083*
H3520.86360.50820.04130.083*
H3611.05980.85020.01620.080*
H3621.17640.77220.05850.080*
H3711.14490.74120.07150.077*
H3721.26590.67200.02980.077*
H4011.62940.96520.03010.094*
H4021.68180.85240.06690.094*
H4111.80831.03280.10420.112*
H4121.77000.97790.16260.112*
H4211.64591.19090.12060.132*
H4221.73481.18450.19310.132*
H4311.49261.22120.18440.114*
H4321.57421.12760.22930.114*
H4611.04870.93490.11730.109*
H4621.12780.91350.18840.109*
H4631.09381.05060.17640.109*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
F110.0584 (10)0.1142 (17)0.0946 (13)0.0071 (10)0.0220 (9)0.0104 (12)
F210.0590 (10)0.1004 (16)0.1189 (15)0.0285 (10)0.0127 (10)0.0007 (12)
O110.0622 (12)0.0695 (15)0.0863 (14)0.0168 (11)0.0128 (11)0.0171 (12)
O120.0874 (15)0.098 (2)0.0859 (15)0.0231 (13)0.0100 (12)0.0283 (15)
O210.0604 (11)0.0683 (15)0.0654 (12)0.0161 (10)0.0077 (10)0.0123 (11)
O220.0847 (14)0.0804 (16)0.0697 (13)0.0100 (12)0.0262 (11)0.0183 (12)
N110.0574 (14)0.080 (2)0.0890 (19)0.0117 (14)0.0176 (14)0.0178 (16)
N120.0478 (12)0.0776 (19)0.0521 (13)0.0019 (11)0.0099 (11)0.0013 (13)
N130.0431 (11)0.0735 (18)0.0584 (14)0.0150 (11)0.0072 (11)0.0061 (13)
N140.0485 (13)0.0722 (19)0.0733 (16)0.0114 (12)0.0110 (12)0.0142 (14)
N210.0631 (14)0.0729 (19)0.0586 (14)0.0193 (13)0.0063 (12)0.0053 (14)
N220.0555 (13)0.0718 (18)0.0517 (14)0.0263 (12)0.0007 (11)0.0066 (12)
N230.0417 (11)0.0668 (17)0.0543 (13)0.0132 (11)0.0070 (10)0.0012 (12)
N240.0520 (13)0.0765 (19)0.0762 (16)0.0227 (13)0.0156 (12)0.0181 (15)
C10.0620 (17)0.059 (2)0.0512 (16)0.0089 (15)0.0084 (14)0.0011 (15)
C20.0546 (16)0.064 (2)0.0594 (18)0.0060 (15)0.0076 (14)0.0067 (16)
C30.0528 (17)0.088 (2)0.0575 (17)0.0000 (17)0.0191 (15)0.0038 (18)
C40.0680 (19)0.090 (2)0.0665 (19)0.0224 (18)0.0142 (16)0.0142 (19)
C50.0634 (18)0.064 (2)0.0626 (18)0.0117 (16)0.0118 (15)0.0126 (16)
C60.0541 (16)0.061 (2)0.0464 (15)0.0040 (14)0.0119 (13)0.0001 (14)
C70.0607 (17)0.063 (2)0.0564 (17)0.0103 (15)0.0154 (14)0.0036 (16)
C80.0533 (16)0.062 (2)0.0687 (19)0.0063 (14)0.0194 (15)0.0011 (16)
C90.0678 (19)0.113 (3)0.0566 (18)0.0053 (19)0.0145 (16)0.0098 (19)
C100.0699 (19)0.100 (2)0.066 (2)0.0120 (19)0.0200 (17)0.0137 (19)
C110.0546 (17)0.108 (3)0.065 (2)0.0010 (18)0.0075 (15)0.0125 (19)
C120.0597 (18)0.100 (2)0.0580 (18)0.0080 (17)0.0062 (15)0.0004 (18)
C130.0607 (17)0.076 (2)0.072 (2)0.0049 (16)0.0179 (16)0.0035 (18)
C140.074 (2)0.075 (2)0.077 (2)0.0033 (17)0.0317 (18)0.0009 (18)
C150.0560 (16)0.064 (2)0.0579 (17)0.0017 (15)0.0161 (14)0.0043 (16)
C160.0614 (17)0.073 (2)0.0529 (17)0.0169 (16)0.0079 (15)0.0091 (17)
C170.0504 (17)0.111 (3)0.094 (2)0.0248 (18)0.0103 (17)0.003 (2)
C180.060 (2)0.125 (4)0.131 (5)0.019 (2)0.047 (3)0.027 (4)
C190.070 (2)0.119 (5)0.125 (3)0.015 (2)0.026 (2)0.033 (3)
C200.0631 (19)0.097 (3)0.092 (2)0.0021 (18)0.0236 (19)0.014 (2)
C210.0514 (16)0.071 (2)0.0599 (17)0.0090 (15)0.0130 (14)0.0043 (16)
C220.0459 (14)0.063 (2)0.0699 (19)0.0078 (14)0.0097 (14)0.0034 (17)
C230.0520 (17)0.096 (2)0.107 (2)0.0113 (17)0.0110 (17)0.007 (2)
C240.0517 (16)0.058 (2)0.0518 (16)0.0119 (14)0.0048 (13)0.0008 (15)
C250.0655 (17)0.058 (2)0.0585 (18)0.0143 (16)0.0031 (15)0.0004 (16)
C260.0566 (17)0.074 (2)0.0691 (19)0.0141 (17)0.0001 (16)0.0080 (18)
C270.0593 (18)0.076 (2)0.076 (2)0.0095 (17)0.0112 (16)0.0085 (19)
C280.0643 (18)0.063 (2)0.0671 (19)0.0095 (16)0.0045 (16)0.0091 (17)
C290.0521 (15)0.0545 (19)0.0547 (16)0.0103 (14)0.0009 (13)0.0001 (15)
C300.0566 (16)0.060 (2)0.0485 (16)0.0102 (15)0.0046 (13)0.0056 (15)
C310.0530 (15)0.057 (2)0.0592 (17)0.0141 (14)0.0016 (13)0.0019 (15)
C320.0728 (18)0.081 (2)0.0491 (16)0.0217 (17)0.0053 (15)0.0048 (16)
C330.0649 (18)0.092 (2)0.0510 (17)0.0320 (18)0.0038 (14)0.0099 (17)
C340.0642 (17)0.072 (2)0.0601 (18)0.0260 (16)0.0048 (15)0.0026 (17)
C350.0683 (18)0.079 (2)0.0573 (17)0.0296 (17)0.0114 (15)0.0031 (16)
C360.0671 (18)0.068 (2)0.0649 (19)0.0260 (16)0.0017 (15)0.0135 (17)
C370.0596 (16)0.065 (2)0.0603 (17)0.0217 (15)0.0022 (14)0.0014 (16)
C380.0508 (15)0.057 (2)0.0523 (16)0.0136 (14)0.0012 (13)0.0044 (15)
C390.0547 (16)0.061 (2)0.0506 (16)0.0074 (14)0.0023 (14)0.0040 (15)
C400.0492 (16)0.103 (2)0.086 (2)0.0014 (17)0.0248 (16)0.019 (2)
C410.0457 (18)0.107 (3)0.120 (3)0.023 (2)0.006 (2)0.010 (2)
C420.078 (2)0.126 (5)0.110 (3)0.065 (2)0.024 (2)0.039 (3)
C430.085 (2)0.099 (3)0.093 (2)0.045 (2)0.028 (2)0.022 (2)
C440.0514 (16)0.078 (2)0.0607 (18)0.0198 (15)0.0098 (14)0.0038 (17)
C450.0476 (15)0.068 (2)0.0690 (19)0.0117 (15)0.0123 (14)0.0055 (17)
C460.0572 (17)0.096 (2)0.113 (2)0.0205 (18)0.0262 (19)0.004 (2)
Geometric parameters (Å, º) top
F11—C31.359 (3)C38—C391.444 (3)
F21—C261.361 (3)C38—C451.352 (3)
O11—N111.441 (3)C40—C411.488 (4)
O11—C11.364 (3)C41—C421.429 (6)
O12—C161.222 (3)C42—C431.431 (5)
O21—N211.443 (3)C43—C441.504 (4)
O21—C241.355 (3)C45—C461.515 (4)
O22—C391.229 (3)C2—H20.930
N11—C71.287 (3)C4—H40.930
N12—C101.457 (3)C5—H50.930
N12—C111.439 (3)C8—H80.980
N12—C131.466 (3)C9—H910.970
N13—C161.398 (3)C9—H920.970
N13—C171.490 (3)C10—H1010.970
N13—C211.343 (3)C10—H1020.970
N14—C211.311 (3)C11—H1110.970
N14—C221.375 (3)C11—H1120.970
N21—C301.300 (3)C12—H1210.970
N22—C331.453 (3)C12—H1220.970
N22—C341.457 (3)C13—H1310.970
N22—C361.467 (3)C13—H1320.970
N23—C391.381 (3)C14—H1410.970
N23—C401.485 (3)C14—H1420.970
N23—C441.355 (3)C17—H1710.970
N24—C441.295 (3)C17—H1720.970
N24—C451.373 (3)C18—H1810.970
C1—C21.373 (3)C18—H1820.970
C1—C61.384 (3)C19—H1910.970
C2—C31.365 (3)C19—H1920.970
C3—C41.383 (4)C20—H2010.970
C4—C51.377 (4)C20—H2020.970
C5—C61.372 (4)C23—H2310.960
C6—C71.438 (3)C23—H2320.960
C7—C81.501 (3)C23—H2330.960
C8—C91.488 (3)C25—H250.930
C8—C121.523 (4)C27—H270.930
C9—C101.506 (4)C28—H280.930
C11—C121.523 (4)C31—H310.980
C13—C141.526 (5)C32—H3210.970
C14—C151.510 (3)C32—H3220.970
C15—C161.437 (3)C33—H3310.970
C15—C221.351 (3)C33—H3320.970
C17—C181.473 (5)C34—H3410.970
C18—C191.378 (6)C34—H3420.970
C19—C201.425 (4)C35—H3510.970
C20—C211.499 (4)C35—H3520.970
C22—C231.484 (3)C36—H3610.970
C24—C251.380 (4)C36—H3620.970
C24—C291.369 (3)C37—H3710.970
C25—C261.367 (4)C37—H3720.970
C26—C271.378 (4)C40—H4010.970
C27—C281.361 (4)C40—H4020.970
C28—C291.396 (3)C41—H4110.970
C29—C301.453 (4)C41—H4120.970
C30—C311.488 (4)C42—H4210.970
C31—C321.520 (4)C42—H4220.970
C31—C351.526 (3)C43—H4310.970
C32—C331.518 (4)C43—H4320.970
C34—C351.524 (4)C46—H4610.960
C36—C371.518 (3)C46—H4620.960
C37—C381.502 (4)C46—H4630.960
F11···C9i3.412 (4)H92···C283.550
F11···C14ii3.268 (3)H92···C293.229
F11···C23ii3.473 (4)H92···H253.359
F11···C43iii3.209 (3)H101···O212.754
F21···C20iv3.493 (3)H101···N213.188
F21···C40v3.508 (4)H101···C4vi3.171
O11···C33i3.563 (4)H101···C243.207
O12···C5vi3.215 (3)H101···H4vi2.473
O21···C103.428 (3)H101···H232iv3.108
O21···C38v3.501 (3)H102···O213.343
O21···C45v3.369 (4)H102···N14iv3.089
O21···C46v3.589 (3)H102···C22iv3.452
O22···C28vi3.235 (3)H102···C23iv3.300
N11···C42vii3.593 (4)H102···C243.504
N14···C25iv3.518 (3)H102···C253.443
N23···C25v3.456 (4)H102···H253.196
N24···C2iii3.474 (3)H102···H232iv2.480
C2···N24iii3.474 (3)H111···C2ii3.492
C5···O12i3.215 (3)H111···C3ii3.138
C9···F11vi3.412 (4)H111···C4ii3.029
C10···O213.428 (3)H111···C5ii3.309
C14···F11ii3.268 (3)H111···H4ii3.307
C20···F21iv3.493 (3)H111···H171i2.984
C23···F11ii3.473 (4)H112···C17i3.146
C24···C38v3.455 (4)H112···H171i2.664
C25···N14iv3.518 (3)H112···H172i2.842
C25···N23v3.456 (4)H112···H182i3.381
C25···C39v3.470 (4)H121···O12ix2.938
C28···O22i3.235 (3)H121···C4ii3.576
C30···C37v3.595 (4)H121···C5ii3.303
C33···O11vi3.563 (4)H121···C14ix3.524
C37···C30v3.595 (4)H121···C16ix3.517
C38···O21v3.501 (3)H121···H4ii3.571
C38···C24v3.455 (4)H121···H5ii3.123
C39···C25v3.470 (4)H121···H122ii3.438
C40···F21v3.508 (4)H121···H142ix2.627
C42···N11vii3.593 (4)H122···O12i3.218
C43···F11iii3.209 (3)H122···C5ii3.478
C45···O21v3.369 (4)H122···C6ii3.582
C46···O21v3.589 (3)H122···C12ii3.532
F11···H91i2.516H122···H5ii3.476
F11···H141ii2.534H122···H121ii3.438
F11···H142ii3.379H122···H122ii2.788
F11···H231ii3.083H122···H171i3.071
F11···H233ii3.252H131···H131iv3.219
F11···H431iii2.742H131···H182x3.239
F11···H432iii2.795H131···H232iv3.108
F21···H201iv2.954H132···C4vi3.482
F21···H202iv3.132H132···C18x3.401
F21···H322i2.714H132···C19x3.402
F21···H342viii3.158H132···H4vi2.711
F21···H402v2.763H132···H5vi3.407
F21···H412v2.991H132···H182x2.594
O11···H171ix3.267H132···H191x3.412
O11···H181ix3.261H132···H192x2.852
O11···H331i3.227H132···H232iv3.202
O11···H332i3.093H141···F11ii2.534
O11···H422vii2.731H141···C2ii3.521
O11···H463iii3.001H141···C3ii2.842
O12···H5vi2.356H141···C4ii3.262
O12···H121ix2.938H141···H4ii3.285
O12···H122vi3.218H142···F11ii3.379
O12···H192x2.900H142···C4vi3.424
O21···H923.504H142···C12ix3.552
O21···H1012.754H142···H4vi2.774
O21···H1023.343H142···H5vi3.307
O21···H191x2.950H142···H91ix3.493
O21···H231iv3.506H142···H121ix2.627
O21···H232iv3.124H171···O11ix3.267
O21···H371v3.456H171···C1ix3.311
O21···H462v2.924H171···C11vi3.178
O22···H28vi2.341H171···H111vi2.984
O22···H351vi3.073H171···H112vi2.664
O22···H401xi3.156H171···H122vi3.071
O22···H421xi2.743H172···N13x3.131
N11···H332i3.412H172···C16x3.323
N11···H422vii2.652H172···C17x3.376
N12···H4vi2.739H172···C21x3.549
N13···H172x3.131H172···H112vi2.842
N14···H25iv2.652H172···H172x2.762
N14···H102iv3.089H181···O11ix3.261
N14···H432xii3.209H181···C1ix3.407
N21···H1013.188H181···C2ix3.304
N21···H191x2.836H181···C23vi3.247
N21···H371v3.090H181···H2ix3.011
N21···H462v3.068H181···H231vi3.279
N22···H27vi2.905H181···H232vi3.137
N22···H352v3.093H181···H233vi2.800
N23···H25v3.324H181···H462xiv3.121
N23···H401xi2.915H181···H463xiv3.456
N24···H2iii2.616H182···C13x3.328
N24···H231xiii2.911H182···C23vi3.235
N24···H331vii3.441H182···H112vi3.381
C1···H171ix3.311H182···H131x3.239
C1···H181ix3.407H182···H132x2.594
C1···H321i2.928H182···H232vi2.849
C1···H331i3.265H182···H233vi2.780
C1···H332i3.379H191···O21x2.950
C1···H463iii3.453H191···N21x2.836
C2···H111ii3.492H191···H132x3.412
C2···H141ii3.521H191···H232vi3.513
C2···H181ix3.304H191···H462xiv2.714
C2···H231ii3.272H192···O12x2.900
C2···H233ii3.309H192···C5iv3.312
C2···H321i2.962H192···C16x3.540
C2···H331i3.179H192···H5iv2.661
C2···H463iii3.179H192···H132x2.852
C3···H91i3.487H201···F21iv2.954
C3···H111ii3.138H201···C46xiv3.511
C3···H141ii2.842H201···H25iv3.405
C3···H231ii3.562H201···H412xii2.767
C3···H233ii3.432H201···H462xiv2.822
C3···H321i3.065H201···H463xiv3.577
C4···H91i3.575H202···F21iv3.132
C4···H101i3.171H202···H5iv3.416
C4···H111ii3.029H202···H8iv2.677
C4···H121ii3.576H202···H25iv3.267
C4···H132i3.482H231···F11ii3.083
C4···H141ii3.262H231···O21iv3.506
C4···H142i3.424H231···N24xii2.911
C4···H321i3.266H231···C2ii3.272
C5···H111ii3.309H231···C3ii3.562
C5···H121ii3.303H231···C43xii3.263
C5···H122ii3.478H231···C44xii3.257
C5···H192iv3.312H231···H2ii2.671
C5···H321i3.261H231···H25iv3.048
C6···H122ii3.582H231···H181i3.279
C6···H321i3.085H231···H432xii2.540
C9···H4vi3.504H232···O21iv3.124
C10···H4vi2.959H232···C10iv3.190
C10···H232iv3.190H232···C13iv3.515
C11···H171i3.178H232···C18i3.411
C12···H122ii3.532H232···H25iv3.106
C12···H142ix3.552H232···H101iv3.108
C13···H4vi3.046H232···H102iv2.480
C13···H182x3.328H232···H131iv3.108
C13···H232iv3.515H232···H132iv3.202
C14···H4vi3.385H232···H181i3.137
C14···H121ix3.524H232···H182i2.849
C16···H5vi3.524H232···H191i3.513
C16···H121ix3.517H233···F11ii3.252
C16···H172x3.323H233···C2ii3.309
C16···H192x3.540H233···C3ii3.432
C17···H112vi3.146H233···C18i3.228
C17···H172x3.376H233···H2ii3.066
C18···H132x3.401H233···H181i2.800
C18···H232vi3.411H233···H182i2.780
C18···H233vi3.228H321···C1vi2.928
C19···H5iv3.553H321···C2vi2.962
C19···H132x3.402H321···C3vi3.065
C19···H462xiv3.413H321···C4vi3.266
C20···H8iv3.558H321···C5vi3.261
C20···H462xiv3.556H321···C6vi3.085
C21···H25iv3.550H321···H2vi3.419
C21···H172x3.549H322···F21vi2.714
C22···H25iv3.498H322···C26vi3.564
C22···H102iv3.452H322···H27vi3.200
C22···H432xii3.167H322···H342v3.503
C23···H2ii3.302H322···H371v3.539
C23···H25iv3.360H331···O11vi3.227
C23···H102iv3.300H331···N24vii3.441
C23···H181i3.247H331···C1vi3.265
C23···H182i3.235H331···C2vi3.179
C23···H432xii3.249H331···C46vii3.421
C24···H922.948H331···H2vi3.023
C24···H1013.207H331···H463vii2.657
C24···H1023.504H332···O11vi3.093
C24···H372v3.480H332···N11vi3.412
C25···H923.005H332···C1vi3.379
C25···H1023.443H332···C27vi3.178
C25···H402v3.516H332···H27vi2.682
C26···H923.304H332···H421xi3.435
C26···H322i3.564H332···H422xi3.236
C26···H402v3.118H341···C40i3.320
C27···H923.581H341···H401i3.059
C27···H332i3.178H341···H402i2.772
C27···H351viii3.427H341···H411i3.522
C27···H362i3.581H342···F21viii3.158
C27···H372i3.335H342···H322v3.503
C28···H923.550H342···H352v2.908
C28···H372v3.488H342···H402i2.890
C28···H421vii3.390H351···O22i3.073
C29···H923.229H351···C27viii3.427
C29···H372v3.092H351···H27viii2.976
C30···H371v3.176H351···H372v3.068
C30···H372v3.208H351···H402i2.995
C31···H431vii3.553H352···N22v3.093
C33···H27vi3.169H352···C34v3.308
C33···H463vii3.548H352···C35v3.578
C34···H352v3.308H352···C37v3.020
C34···H402i3.177H352···H27viii3.174
C35···H27viii3.505H352···H342v2.908
C35···H352v3.578H352···H352v2.922
C35···H371v3.474H352···H371v2.669
C35···H372v3.211H352···H372v2.600
C35···H402i3.580H361···H361vii3.277
C36···H27vi3.166H361···H411xi3.016
C36···H411xi3.233H361···H461vii3.446
C36···H421xi3.434H362···C27vi3.581
C37···H27vi3.287H362···C41xi3.241
C37···H352v3.020H362···C42xi3.097
C38···H401xi3.525H362···H27vi2.909
C39···H28vi3.517H362···H28vi3.417
C39···H401xi2.919H362···H401xi3.584
C39···H421xi3.432H362···H411xi2.581
C40···H341vi3.320H362···H421xi2.480
C40···H401xi3.301H362···H422xi3.181
C41···H362xi3.241H371···O21v3.456
C41···H461vi3.158H371···N21v3.090
C41···H463vi3.582H371···C30v3.176
C42···H362xi3.097H371···C35v3.474
C43···H31vii3.507H371···H322v3.539
C43···H231xiii3.263H371···H352v2.669
C44···H2iii3.575H372···C24v3.480
C44···H25v3.386H372···C27vi3.335
C44···H231xiii3.257H372···C28v3.488
C44···H401xi3.459H372···C29v3.092
C45···H2iii3.387H372···C30v3.208
C46···H2iii3.173H372···C35v3.211
C46···H201xv3.511H372···H27vi2.576
C46···H331vii3.421H372···H28vi3.240
C46···H411i3.115H372···H351v3.068
C46···H412i3.476H372···H352v2.600
H2···N24iii2.616H401···O22xi3.156
H2···C23ii3.302H401···N23xi2.915
H2···C44iii3.575H401···C38xi3.525
H2···C45iii3.387H401···C39xi2.919
H2···C46iii3.173H401···C40xi3.301
H2···H181ix3.011H401···C44xi3.459
H2···H231ii2.671H401···H341vi3.059
H2···H233ii3.066H401···H362xi3.584
H2···H321i3.419H401···H401xi2.726
H2···H331i3.023H402···F21v2.763
H2···H431iii3.393H402···C25v3.516
H2···H432iii3.535H402···C26v3.118
H2···H462iii3.358H402···C34vi3.177
H2···H463iii2.485H402···C35vi3.580
H4···N12i2.739H402···H25v3.549
H4···C9i3.504H402···H341vi2.772
H4···C10i2.959H402···H342vi2.890
H4···C13i3.046H402···H351vi2.995
H4···C14i3.385H411···C36xi3.233
H4···H91i3.016H411···C46vi3.115
H4···H101i2.473H411···H341vi3.522
H4···H111ii3.307H411···H361xi3.016
H4···H121ii3.571H411···H362xi2.581
H4···H132i2.711H411···H461vi2.466
H4···H141ii3.285H411···H462vi3.556
H4···H142i2.774H411···H463vi2.956
H5···O12i2.356H412···F21v2.991
H5···C16i3.524H412···C46vi3.476
H5···C19iv3.553H412···H25v3.221
H5···H121ii3.123H412···H201xiii2.767
H5···H122ii3.476H412···H461vi3.009
H5···H132i3.407H412···H462vi3.490
H5···H142i3.307H412···H463vi3.377
H5···H192iv2.661H421···O22xi2.743
H5···H202iv3.416H421···C28vii3.390
H8···C20iv3.558H421···C36xi3.434
H8···H202iv2.677H421···C39xi3.432
H25···N14iv2.652H421···H28vii2.821
H25···N23v3.324H421···H332xi3.435
H25···C21iv3.550H421···H362xi2.480
H25···C22iv3.498H422···O11vii2.731
H25···C23iv3.360H422···N11vii2.652
H25···C44v3.386H422···H332xi3.236
H25···H923.359H422···H362xi3.181
H25···H1023.196H431···F11iii2.742
H25···H201iv3.405H431···C31vii3.553
H25···H202iv3.267H431···H2iii3.393
H25···H231iv3.048H431···H28vii3.410
H25···H232iv3.106H431···H31vii2.615
H25···H402v3.549H432···F11iii2.795
H25···H412v3.221H432···N14xiii3.209
H25···H432v3.453H432···C22xiii3.167
H27···N22i2.905H432···C23xiii3.249
H27···C33i3.169H432···H2iii3.535
H27···C35viii3.505H432···H25v3.453
H27···C36i3.166H432···H231xiii2.540
H27···C37i3.287H461···C41i3.158
H27···H322i3.200H461···H361vii3.446
H27···H332i2.682H461···H411i2.466
H27···H351viii2.976H461···H412i3.009
H27···H352viii3.174H462···O21v2.924
H27···H362i2.909H462···N21v3.068
H27···H372i2.576H462···C19xv3.413
H28···O22i2.341H462···C20xv3.556
H28···C39i3.517H462···H2iii3.358
H28···H362i3.417H462···H181xv3.121
H28···H372i3.240H462···H191xv2.714
H28···H421vii2.821H462···H201xv2.822
H28···H431vii3.410H462···H411i3.556
H31···C43vii3.507H462···H412i3.490
H31···H431vii2.615H463···O11iii3.001
H91···F11vi2.516H463···C1iii3.453
H91···C3vi3.487H463···C2iii3.179
H91···C4vi3.575H463···C33vii3.548
H91···H4vi3.016H463···C41i3.582
H91···H142ix3.493H463···H2iii2.485
H92···O213.504H463···H181xv3.456
H92···C242.948H463···H201xv3.577
H92···C253.005H463···H331vii2.657
H92···C263.304H463···H411i2.956
H92···C273.581H463···H412i3.377
N11—O11—C1106.9 (2)C9—C10—H101109.2
N21—O21—C24106.86 (19)C9—C10—H102109.2
O11—N11—C7107.1 (2)H101—C10—H102109.5
C10—N12—C11109.1 (2)N12—C11—H111108.9
C10—N12—C13112.1 (2)N12—C11—H112108.9
C11—N12—C13111.3 (2)C12—C11—H111108.9
C16—N13—C17115.0 (2)C12—C11—H112108.9
C16—N13—C21121.9 (2)H111—C11—H112109.5
C17—N13—C21123.1 (2)C8—C12—H121109.1
C21—N14—C22118.0 (2)C8—C12—H122109.1
O21—N21—C30107.3 (2)C11—C12—H121109.1
C33—N22—C34110.5 (2)C11—C12—H122109.1
C33—N22—C36112.0 (2)H121—C12—H122109.5
C34—N22—C36111.2 (2)N12—C13—H131109.1
C39—N23—C40115.7 (2)N12—C13—H132109.1
C39—N23—C44122.1 (2)C14—C13—H131109.1
C40—N23—C44122.2 (2)C14—C13—H132109.1
C44—N24—C45118.0 (2)H131—C13—H132109.5
O11—C1—C2125.6 (2)C13—C14—H141108.3
O11—C1—C6110.2 (2)C13—C14—H142108.3
C2—C1—C6124.2 (2)C15—C14—H141108.3
C1—C2—C3113.2 (2)C15—C14—H142108.3
F11—C3—C2117.4 (2)H141—C14—H142109.5
F11—C3—C4116.9 (2)N13—C17—H171108.4
C2—C3—C4125.6 (2)N13—C17—H172108.4
C3—C4—C5118.7 (2)C18—C17—H171108.4
C4—C5—C6118.3 (2)C18—C17—H172108.4
C1—C6—C5120.0 (2)H171—C17—H172109.5
C1—C6—C7103.6 (2)C17—C18—H181107.2
C5—C6—C7136.3 (2)C17—C18—H182107.2
N11—C7—C6112.1 (2)C19—C18—H181107.2
N11—C7—C8121.1 (2)C19—C18—H182107.2
C6—C7—C8126.8 (2)H181—C18—H182109.5
C7—C8—C9114.6 (2)C18—C19—H191107.2
C7—C8—C12111.8 (2)C18—C19—H192107.2
C9—C8—C12109.1 (2)C20—C19—H191107.2
C8—C9—C10111.7 (2)C20—C19—H192107.2
N12—C10—C9110.5 (2)H191—C19—H192109.5
N12—C11—C12111.7 (2)C19—C20—H201107.9
C8—C12—C11110.9 (2)C19—C20—H202107.9
N12—C13—C14111.1 (2)C21—C20—H201107.9
C13—C14—C15114.2 (2)C21—C20—H202107.9
C14—C15—C16116.9 (2)H201—C20—H202109.5
C14—C15—C22124.5 (2)C22—C23—H231109.5
C16—C15—C22118.6 (2)C22—C23—H232109.5
O12—C16—N13119.1 (2)C22—C23—H233109.5
O12—C16—C15125.4 (2)H231—C23—H232109.5
N13—C16—C15115.4 (2)H231—C23—H233109.5
N13—C17—C18113.5 (2)H232—C23—H233109.5
C17—C18—C19118.6 (3)C24—C25—H25122.8
C18—C19—C20118.4 (3)C26—C25—H25122.8
C19—C20—C21115.6 (2)C26—C27—H27120.0
N13—C21—N14122.8 (2)C28—C27—H27120.0
N13—C21—C20119.7 (2)C27—C28—H28121.0
N14—C21—C20117.5 (2)C29—C28—H28121.0
N14—C22—C15123.2 (2)C30—C31—H31107.6
N14—C22—C23113.8 (2)C32—C31—H31107.6
C15—C22—C23122.9 (2)C35—C31—H31107.6
O21—C24—C25125.1 (2)C31—C32—H321109.0
O21—C24—C29111.1 (2)C31—C32—H322109.0
C25—C24—C29123.9 (2)C33—C32—H321109.0
C24—C25—C26114.3 (2)C33—C32—H322109.0
F21—C26—C25117.7 (2)H321—C32—H322109.5
F21—C26—C27118.2 (2)N22—C33—H331109.2
C25—C26—C27124.1 (3)N22—C33—H332109.2
C26—C27—C28120.0 (2)C32—C33—H331109.2
C27—C28—C29118.1 (2)C32—C33—H332109.2
C24—C29—C28119.5 (2)H331—C33—H332109.5
C24—C29—C30104.0 (2)N22—C34—H341109.0
C28—C29—C30136.5 (2)N22—C34—H342109.0
N21—C30—C29110.8 (2)C35—C34—H341109.0
N21—C30—C31120.8 (2)C35—C34—H342109.0
C29—C30—C31128.4 (2)H341—C34—H342109.5
C30—C31—C32113.0 (2)C31—C35—H351108.9
C30—C31—C35112.2 (2)C31—C35—H352108.9
C32—C31—C35108.7 (2)C34—C35—H351108.9
C31—C32—C33111.3 (2)C34—C35—H352108.9
N22—C33—C32110.5 (2)H351—C35—H352109.5
N22—C34—C35111.5 (2)N22—C36—H361108.9
C31—C35—C34111.7 (2)N22—C36—H362108.9
N22—C36—C37111.9 (2)C37—C36—H361108.9
C36—C37—C38113.1 (2)C37—C36—H362108.9
C37—C38—C39117.7 (2)H361—C36—H362109.5
C37—C38—C45124.1 (2)C36—C37—H371108.6
C39—C38—C45118.1 (2)C36—C37—H372108.6
O22—C39—N23119.8 (2)C38—C37—H371108.6
O22—C39—C38124.7 (2)C38—C37—H372108.6
N23—C39—C38115.5 (2)H371—C37—H372109.5
N23—C40—C41113.3 (2)N23—C40—H401108.5
C40—C41—C42114.5 (2)N23—C40—H402108.5
C41—C42—C43114.2 (4)C41—C40—H401108.5
C42—C43—C44117.0 (3)C41—C40—H402108.5
N23—C44—N24122.8 (2)H401—C40—H402109.5
N23—C44—C43119.3 (2)C40—C41—H411108.2
N24—C44—C43117.9 (2)C40—C41—H412108.2
N24—C45—C38123.4 (2)C42—C41—H411108.2
N24—C45—C46114.2 (2)C42—C41—H412108.2
C38—C45—C46122.4 (2)H411—C41—H412109.5
C1—C2—H2123.4C41—C42—H421108.3
C3—C2—H2123.4C41—C42—H422108.3
C3—C4—H4120.7C43—C42—H421108.3
C5—C4—H4120.7C43—C42—H422108.3
C4—C5—H5120.9H421—C42—H422109.5
C6—C5—H5120.9C42—C43—H431107.6
C7—C8—H8107.0C42—C43—H432107.6
C9—C8—H8107.0C44—C43—H431107.6
C12—C8—H8107.0C44—C43—H432107.6
C8—C9—H91108.9H431—C43—H432109.5
C8—C9—H92108.9C45—C46—H461109.5
C10—C9—H91108.9C45—C46—H462109.5
C10—C9—H92108.9C45—C46—H463109.5
H91—C9—H92109.5H461—C46—H462109.5
N12—C10—H101109.2H461—C46—H463109.5
N12—C10—H102109.2H462—C46—H463109.5
N11—O11—C1—C2175.9 (3)N11—C7—C8—C12104.1 (3)
N11—O11—C1—C62.2 (3)C6—C7—C8—C9156.5 (3)
C1—O11—N11—C70.9 (3)C6—C7—C8—C1278.7 (4)
N21—O21—C24—C25178.9 (2)C7—C8—C9—C10180.0 (2)
N21—O21—C24—C290.2 (3)C7—C8—C12—C11179.5 (2)
C24—O21—N21—C300.3 (3)C9—C8—C12—C1151.7 (3)
O11—N11—C7—C60.7 (3)C12—C8—C9—C1053.8 (4)
O11—N11—C7—C8176.9 (2)C8—C9—C10—N1259.7 (3)
C10—N12—C11—C1260.4 (3)N12—C11—C12—C856.4 (3)
C11—N12—C10—C961.5 (3)N12—C13—C14—C15178.1 (2)
C10—N12—C13—C14160.2 (2)C13—C14—C15—C1690.8 (3)
C13—N12—C10—C9174.8 (2)C13—C14—C15—C2291.7 (3)
C11—N12—C13—C1477.3 (3)C14—C15—C16—O124.9 (5)
C13—N12—C11—C12175.3 (2)C14—C15—C16—N13176.4 (2)
C16—N13—C17—C18173.4 (3)C14—C15—C22—N14176.6 (3)
C17—N13—C16—O120.7 (4)C14—C15—C22—C234.1 (5)
C17—N13—C16—C15179.5 (3)C16—C15—C22—N140.9 (5)
C16—N13—C21—N140.2 (4)C16—C15—C22—C23178.4 (3)
C16—N13—C21—C20179.6 (3)C22—C15—C16—O12177.5 (3)
C21—N13—C16—O12177.8 (3)C22—C15—C16—N131.3 (4)
C21—N13—C16—C151.0 (4)N13—C17—C18—C1927.1 (6)
C17—N13—C21—N14178.7 (3)C17—C18—C19—C2040.8 (7)
C17—N13—C21—C202.0 (5)C18—C19—C20—C2132.7 (6)
C21—N13—C17—C188.1 (5)C19—C20—C21—N1313.3 (5)
C21—N14—C22—C150.1 (3)C19—C20—C21—N14167.3 (3)
C21—N14—C22—C23179.2 (3)O21—C24—C25—C26179.4 (2)
C22—N14—C21—N130.2 (5)O21—C24—C29—C28179.6 (2)
C22—N14—C21—C20179.2 (3)O21—C24—C29—C300.0 (2)
O21—N21—C30—C290.3 (3)C25—C24—C29—C281.3 (4)
O21—N21—C30—C31178.2 (2)C25—C24—C29—C30179.1 (2)
C33—N22—C34—C3559.0 (3)C29—C24—C25—C261.6 (4)
C34—N22—C33—C3260.7 (3)C24—C25—C26—F21179.6 (2)
C33—N22—C36—C37153.4 (2)C24—C25—C26—C270.7 (4)
C36—N22—C33—C32174.8 (2)F21—C26—C27—C28179.2 (3)
C34—N22—C36—C3782.4 (2)C25—C26—C27—C280.5 (5)
C36—N22—C34—C35176.0 (2)C26—C27—C28—C290.9 (4)
C39—N23—C40—C41164.1 (3)C27—C28—C29—C240.0 (3)
C40—N23—C39—O223.7 (4)C27—C28—C29—C30179.4 (3)
C40—N23—C39—C38177.8 (2)C24—C29—C30—N210.1 (3)
C39—N23—C44—N240.9 (4)C24—C29—C30—C31177.9 (2)
C39—N23—C44—C43179.2 (3)C28—C29—C30—N21179.7 (3)
C44—N23—C39—O22176.9 (2)C28—C29—C30—C312.6 (5)
C44—N23—C39—C381.6 (4)N21—C30—C31—C323.2 (4)
C40—N23—C44—N24178.4 (3)N21—C30—C31—C35120.1 (3)
C40—N23—C44—C430.2 (4)C29—C30—C31—C32174.4 (2)
C44—N23—C40—C4115.3 (4)C29—C30—C31—C3562.3 (3)
C44—N24—C45—C382.6 (4)C30—C31—C32—C33179.4 (2)
C44—N24—C45—C46178.3 (2)C30—C31—C35—C34177.9 (2)
C45—N24—C44—N231.1 (4)C32—C31—C35—C3452.3 (3)
C45—N24—C44—C43177.1 (3)C35—C31—C32—C3354.2 (3)
O11—C1—C2—C3178.2 (3)C31—C32—C33—N2259.2 (3)
O11—C1—C6—C5179.3 (2)N22—C34—C35—C3155.5 (3)
O11—C1—C6—C72.5 (3)N22—C36—C37—C38176.1 (2)
C2—C1—C6—C51.3 (5)C36—C37—C38—C3986.3 (3)
C2—C1—C6—C7175.6 (3)C36—C37—C38—C4597.5 (3)
C6—C1—C2—C30.4 (4)C37—C38—C39—O225.4 (4)
C1—C2—C3—F11179.5 (2)C37—C38—C39—N23176.2 (2)
C1—C2—C3—C41.8 (4)C37—C38—C45—N24178.0 (2)
F11—C3—C4—C5178.2 (2)C37—C38—C45—C463.0 (4)
C2—C3—C4—C53.0 (5)C39—C38—C45—N241.8 (4)
C3—C4—C5—C61.9 (4)C39—C38—C45—C46179.1 (2)
C4—C5—C6—C10.0 (4)C45—C38—C39—O22178.2 (3)
C4—C5—C6—C7175.6 (3)C45—C38—C39—N230.2 (4)
C1—C6—C7—N112.0 (3)N23—C40—C41—C4241.2 (5)
C1—C6—C7—C8175.5 (3)C40—C41—C42—C4352.4 (5)
C5—C6—C7—N11178.0 (3)C41—C42—C43—C4436.3 (5)
C5—C6—C7—C80.6 (6)C42—C43—C44—N2310.3 (5)
N11—C7—C8—C920.7 (4)C42—C43—C44—N24171.4 (3)
Symmetry codes: (i) x1, y, z; (ii) x, y+1, z+1; (iii) x+1, y+2, z; (iv) x+1, y, z+1; (v) x+2, y+1, z; (vi) x+1, y, z; (vii) x+2, y+2, z; (viii) x+1, y+1, z; (ix) x+1, y+1, z+1; (x) x+2, y, z+1; (xi) x+3, y+2, z; (xii) x1, y1, z+1; (xiii) x+1, y+1, z1; (xiv) x, y1, z+1; (xv) x, y+1, z1.
 

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