#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:20:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178382 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/04/4020468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020468
loop_
_publ_author_name
'Pranjal K. Baruah'
'Rajesh Gonnade'
'Usha D. Phalgune'
'Gangadhar J. Sanjayan'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6461
_journal_page_last               6467
_journal_paper_doi               10.1021/jo0508705
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C23 H26 N4 O3'
_chemical_formula_sum            'C23 H26 N4 O3'
_chemical_formula_weight         406.48
_chemical_melting_point          430.5(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.690(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   23.675(3)
_cell_length_b                   18.479(3)
_cell_length_c                   30.427(4)
_cell_measurement_temperature    293(2)
_cell_volume                     13081(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.238
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '430-431' was changed to '430.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.10607(9) 0.78337(14) -0.01891(7) 0.0578(6) Uani 1 1 d . . .
O2A O 0.11110(8) 0.83130(11) 0.13394(6) 0.0388(5) Uani 1 1 d . . .
O3A O 0.28838(9) 0.76573(17) 0.01046(7) 0.0756(8) Uani 1 1 d . . .
N1A N 0.19203(9) 0.80260(12) 0.10948(7) 0.0314(5) Uani 1 1 d . . .
N3A N 0.18821(10) 0.78872(13) 0.03162(7) 0.0386(6) Uani 1 1 d . . .
H3A H 0.2081 0.7869 0.0107 0.046 Uiso 1 1 calc R . .
N21A N 0.27349(9) 0.77918(13) 0.08255(7) 0.0353(6) Uani 1 1 d . . .
H21A H 0.2903 0.7767 0.1101 0.042 Uiso 1 1 calc R . .
N23A N 0.36368(11) 0.7692(2) 0.06792(9) 0.0859(12) Uani 1 1 d . . .
H23A H 0.3753 0.7778 0.0959 0.103 Uiso 1 1 calc R A 1
C2A C 0.21639(11) 0.79025(15) 0.07470(9) 0.0323(6) Uani 1 1 d . . .
C4A C 0.12887(12) 0.78989(18) 0.01988(9) 0.0426(8) Uani 1 1 d . . .
C5A C 0.09628(11) 0.79720(17) 0.05742(9) 0.0384(7) Uani 1 1 d . . .
C6A C 0.13414(11) 0.81353(15) 0.10266(9) 0.0327(6) Uani 1 1 d . . .
C7A C 0.04748(12) 0.85299(18) 0.04506(9) 0.0437(8) Uani 1 1 d . . .
H7A1 H 0.0203 0.8345 0.0197 0.052 Uiso 1 1 calc R . .
H7A2 H 0.0274 0.8571 0.0700 0.052 Uiso 1 1 calc R . .
C8A C 0.06581(11) 0.92757(18) 0.03354(9) 0.0395(7) Uani 1 1 d . . .
C9A C 0.06319(12) 0.9487(2) -0.01078(10) 0.0479(8) Uani 1 1 d . . .
H9A H 0.0520 0.9154 -0.0337 0.057 Uiso 1 1 calc R . .
C10A C 0.07709(13) 1.0185(2) -0.02104(11) 0.0555(10) Uani 1 1 d . . .
H10A H 0.0750 1.0319 -0.0508 0.067 Uiso 1 1 calc R . .
C11A C 0.09396(13) 1.0684(2) 0.01230(11) 0.0544(9) Uani 1 1 d . . .
H11A H 0.1031 1.1154 0.0052 0.065 Uiso 1 1 calc R . .
C12A C 0.09725(13) 1.0483(2) 0.05602(11) 0.0509(8) Uani 1 1 d . . .
H12A H 0.1089 1.0818 0.0787 0.061 Uiso 1 1 calc R . .
C13A C 0.08342(12) 0.97877(19) 0.06661(10) 0.0435(8) Uani 1 1 d . . .
H13A H 0.0859 0.9659 0.0965 0.052 Uiso 1 1 calc R . .
C14A C 0.06853(13) 0.72169(18) 0.06334(11) 0.0513(9) Uani 1 1 d . . .
H14A H 0.0423 0.7267 0.0841 0.062 Uiso 1 1 calc R . .
H14B H 0.0462 0.7066 0.0348 0.062 Uiso 1 1 calc R . .
C15A C 0.11168(13) 0.66350(17) 0.08018(10) 0.0458(8) Uani 1 1 d . . .
C16A C 0.14230(17) 0.62815(19) 0.05217(12) 0.0606(10) Uani 1 1 d . . .
H16A H 0.1329 0.6358 0.0215 0.073 Uiso 1 1 calc R . .
C17A C 0.18666(19) 0.5817(2) 0.06905(13) 0.0704(11) Uani 1 1 d . . .
H17A H 0.2071 0.5588 0.0497 0.084 Uiso 1 1 calc R . .
C18A C 0.20078(17) 0.5691(2) 0.11431(14) 0.0665(10) Uani 1 1 d . . .
H18A H 0.2310 0.5382 0.1257 0.080 Uiso 1 1 calc R . .
C19A C 0.17011(16) 0.60223(19) 0.14230(12) 0.0582(9) Uani 1 1 d . . .
H19A H 0.1794 0.5939 0.1729 0.070 Uiso 1 1 calc R . .
C20A C 0.12517(15) 0.64832(18) 0.12527(11) 0.0510(8) Uani 1 1 d . . .
H20A H 0.1038 0.6694 0.1446 0.061 Uiso 1 1 calc R . .
C22A C 0.30809(13) 0.7714(2) 0.05056(10) 0.0570(10) Uani 1 1 d . B .
C24A C 0.4080(5) 0.7511(6) 0.0376(4) 0.081(3) Uani 0.50 1 d PDU B 1
H24A H 0.4412 0.7262 0.0544 0.097 Uiso 0.50 1 calc PR B 1
H24B H 0.3908 0.7211 0.0125 0.097 Uiso 0.50 1 calc PR B 1
C25A C 0.4238(4) 0.8193(7) 0.0228(3) 0.099(4) Uani 0.50 1 d PDU B 1
H25A H 0.3893 0.8443 0.0072 0.119 Uiso 0.50 1 calc PR B 1
C26A C 0.4562(8) 0.8697(10) 0.0621(4) 0.198(9) Uani 0.50 1 d PDU B 1
H26U H 0.4889 0.8444 0.0784 0.297 Uiso 0.50 1 calc PR B 1
H26V H 0.4305 0.8818 0.0820 0.297 Uiso 0.50 1 calc PR B 1
H26W H 0.4688 0.9133 0.0496 0.297 Uiso 0.50 1 calc PR B 1
C27A C 0.4654(6) 0.8051(14) -0.0109(3) 0.184(9) Uani 0.50 1 d PU B 1
H27U H 0.5032 0.7944 0.0054 0.276 Uiso 0.50 1 calc PR B 1
H27V H 0.4670 0.8473 -0.0290 0.276 Uiso 0.50 1 calc PR B 1
H27W H 0.4515 0.7648 -0.0298 0.276 Uiso 0.50 1 calc PR B 1
C24X C 0.4048(6) 0.7727(19) 0.0408(5) 0.331(15) Uani 0.50 1 d PDU B 2
H24X H 0.3838 0.7596 0.0114 0.398 Uiso 0.50 1 calc PR B 2
H24Y H 0.4127 0.8240 0.0391 0.398 Uiso 0.50 1 calc PR B 2
C25X C 0.4545(8) 0.7424(15) 0.0429(8) 0.402(15) Uani 0.50 1 d PDU B 2
H25X H 0.4685 0.7041 0.0644 0.482 Uiso 0.50 1 calc PR B 2
C26X C 0.4545(19) 0.8223(18) 0.0563(13) 0.52(2) Uani 0.50 1 d PDU B 2
H26X H 0.4306 0.8493 0.0329 0.775 Uiso 0.50 1 calc PR B 2
H26Y H 0.4930 0.8408 0.0608 0.775 Uiso 0.50 1 calc PR B 2
H26Z H 0.4397 0.8270 0.0834 0.775 Uiso 0.50 1 calc PR B 2
C27X C 0.4850(11) 0.7620(19) 0.0039(9) 0.43(2) Uani 0.50 1 d PDU B 2
H27X H 0.5259 0.7581 0.0137 0.638 Uiso 0.50 1 calc PR B 2
H27Y H 0.4754 0.8107 -0.0056 0.638 Uiso 0.50 1 calc PR B 2
H27Z H 0.4728 0.7294 -0.0206 0.638 Uiso 0.50 1 calc PR B 2
O1B O 0.26553(9) 0.40925(12) 0.08516(6) 0.0479(5) Uani 1 1 d . . .
O2B O 0.21246(9) 0.16952(11) 0.11176(6) 0.0417(5) Uani 1 1 d . . .
O3B O 0.24992(10) 0.35573(12) -0.05119(6) 0.0502(6) Uani 1 1 d . . .
N1B N 0.22336(9) 0.20357(12) 0.04301(7) 0.0314(5) Uani 1 1 d . . .
N3B N 0.24555(9) 0.32618(12) 0.03080(7) 0.0332(5) Uani 1 1 d . . .
H3B H 0.2497 0.3581 0.0111 0.040 Uiso 1 1 calc R . .
N21B N 0.23117(9) 0.24210(12) -0.02667(7) 0.0328(5) Uani 1 1 d . . .
H21B H 0.2255 0.1977 -0.0347 0.039 Uiso 1 1 calc R . .
N23B N 0.22885(10) 0.26581(13) -0.10149(7) 0.0406(6) Uani 1 1 d . . .
H23B H 0.2224 0.2204 -0.1062 0.049 Uiso 1 1 calc R . .
C2B C 0.23329(11) 0.25720(15) 0.01687(8) 0.0294(6) Uani 1 1 d . . .
C4B C 0.25163(12) 0.34789(17) 0.07463(8) 0.0339(7) Uani 1 1 d . . .
C5B C 0.23983(12) 0.29171(16) 0.10773(8) 0.0338(7) Uani 1 1 d . . .
C6B C 0.22401(11) 0.21787(16) 0.08716(9) 0.0334(7) Uani 1 1 d . . .
C7B C 0.29440(12) 0.28262(17) 0.14456(9) 0.0392(7) Uani 1 1 d . . .
H7B1 H 0.3056 0.3299 0.1571 0.047 Uiso 1 1 calc R . .
H7B2 H 0.2845 0.2530 0.1684 0.047 Uiso 1 1 calc R . .
C8B C 0.34564(12) 0.24895(18) 0.12936(9) 0.0405(7) Uani 1 1 d . . .
C9B C 0.38550(13) 0.2913(2) 0.11285(10) 0.0509(8) Uani 1 1 d . . .
H9B H 0.3801 0.3411 0.1105 0.061 Uiso 1 1 calc R . .
C10B C 0.43306(15) 0.2605(2) 0.09989(11) 0.0622(10) Uani 1 1 d . . .
H10B H 0.4594 0.2896 0.0889 0.075 Uiso 1 1 calc R . .
C11B C 0.44143(15) 0.1867(3) 0.10323(11) 0.0669(11) Uani 1 1 d . . .
H11B H 0.4733 0.1659 0.0945 0.080 Uiso 1 1 calc R . .
C12B C 0.40228(15) 0.1440(2) 0.11957(12) 0.0651(10) Uani 1 1 d . . .
H12B H 0.4077 0.0942 0.1217 0.078 Uiso 1 1 calc R . .
C13B C 0.35501(14) 0.1753(2) 0.13271(10) 0.0542(9) Uani 1 1 d . . .
H13B H 0.3291 0.1461 0.1440 0.065 Uiso 1 1 calc R . .
C14B C 0.19065(12) 0.31867(17) 0.13090(8) 0.0381(7) Uani 1 1 d . . .
H14D H 0.1854 0.2837 0.1536 0.046 Uiso 1 1 calc R . .
H14C H 0.2025 0.3639 0.1460 0.046 Uiso 1 1 calc R . .
C15B C 0.13336(12) 0.33039(17) 0.10013(8) 0.0362(7) Uani 1 1 d . . .
C16B C 0.11979(13) 0.39644(17) 0.07926(9) 0.0421(7) Uani 1 1 d . . .
H16B H 0.1470 0.4333 0.0832 0.051 Uiso 1 1 calc R . .
C17B C 0.06677(14) 0.4086(2) 0.05285(9) 0.0490(8) Uani 1 1 d . . .
H17B H 0.0584 0.4533 0.0391 0.059 Uiso 1 1 calc R . .
C18B C 0.02627(14) 0.3544(2) 0.04686(10) 0.0523(9) Uani 1 1 d . . .
H18B H -0.0097 0.3625 0.0292 0.063 Uiso 1 1 calc R . .
C19B C 0.03889(13) 0.2881(2) 0.06695(10) 0.0500(9) Uani 1 1 d . . .
H19B H 0.0116 0.2513 0.0626 0.060 Uiso 1 1 calc R . .
C20B C 0.09212(13) 0.27600(18) 0.09366(9) 0.0418(7) Uani 1 1 d . . .
H20B H 0.1003 0.2312 0.1073 0.050 Uiso 1 1 calc R . .
C22B C 0.23738(12) 0.29236(17) -0.06041(9) 0.0363(7) Uani 1 1 d . . .
C24B C 0.23060(16) 0.31550(18) -0.13882(9) 0.0542(9) Uani 1 1 d . . .
H24D H 0.2617 0.3496 -0.1298 0.065 Uiso 1 1 calc R . .
H24C H 0.1950 0.3429 -0.1446 0.065 Uiso 1 1 calc R . .
C25B C 0.23860(14) 0.28003(17) -0.18135(9) 0.0444(8) Uani 1 1 d . . .
H25B H 0.2729 0.2493 -0.1748 0.053 Uiso 1 1 calc R . .
C26B C 0.24917(15) 0.33851(19) -0.21425(10) 0.0543(9) Uani 1 1 d . . .
H26D H 0.2160 0.3692 -0.2210 0.081 Uiso 1 1 calc R . .
H26E H 0.2562 0.3163 -0.2412 0.081 Uiso 1 1 calc R . .
H26F H 0.2820 0.3669 -0.2012 0.081 Uiso 1 1 calc R . .
C27B C 0.18893(17) 0.2339(2) -0.20186(10) 0.0668(11) Uani 1 1 d . . .
H27D H 0.1852 0.1942 -0.1823 0.100 Uiso 1 1 calc R . .
H27E H 0.1952 0.2157 -0.2301 0.100 Uiso 1 1 calc R . .
H27F H 0.1544 0.2623 -0.2064 0.100 Uiso 1 1 calc R . .
O1C O 0.09802(8) 0.20311(12) 0.19742(6) 0.0458(5) Uani 1 1 d . . .
O2C O 0.08707(8) 0.29347(13) 0.34093(6) 0.0517(6) Uani 1 1 d . . .
O3C O 0.27974(8) 0.19453(11) 0.23886(6) 0.0403(5) Uani 1 1 d . . .
N1C N 0.17252(9) 0.27419(13) 0.32172(7) 0.0350(6) Uani 1 1 d . . .
N3C N 0.17586(9) 0.22535(13) 0.25015(7) 0.0351(6) Uani 1 1 d . . .
H3C H 0.1978 0.2095 0.2327 0.042 Uiso 1 1 calc R . .
N21C N 0.25850(9) 0.25526(13) 0.29997(7) 0.0338(6) Uani 1 1 d . . .
H21C H 0.2739 0.2733 0.3254 0.041 Uiso 1 1 calc R . .
N23C N 0.34950(9) 0.25728(14) 0.28377(7) 0.0384(6) Uani 1 1 d . . .
H23C H 0.3575 0.2877 0.3054 0.046 Uiso 1 1 calc R . .
C2C C 0.20072(11) 0.25105(16) 0.29078(8) 0.0328(7) Uani 1 1 d . . .
C4C C 0.11718(12) 0.22318(17) 0.23512(9) 0.0367(7) Uani 1 1 d . . .
C5C C 0.08029(11) 0.24538(17) 0.26809(9) 0.0383(7) Uani 1 1 d . . .
C6C C 0.11386(11) 0.27289(17) 0.31249(9) 0.0387(7) Uani 1 1 d . . .
C7C C 0.04539(12) 0.17737(19) 0.27752(10) 0.0485(8) Uani 1 1 d . . .
H7F H 0.0195 0.1912 0.2973 0.058 Uiso 1 1 calc R . .
H7E H 0.0221 0.1612 0.2496 0.058 Uiso 1 1 calc R . .
C8C C 0.08178(13) 0.11508(19) 0.29826(10) 0.0469(8) Uani 1 1 d . . .
C9C C 0.09749(15) 0.0603(2) 0.27254(11) 0.0583(9) Uani 1 1 d . . .
H9C H 0.0844 0.0614 0.2418 0.070 Uiso 1 1 calc R . .
C10C C 0.13200(17) 0.0038(2) 0.29073(14) 0.0737(11) Uani 1 1 d . . .
H10C H 0.1419 -0.0325 0.2724 0.088 Uiso 1 1 calc R . .
C11C C 0.15140(19) 0.0013(3) 0.33521(15) 0.0812(13) Uani 1 1 d . . .
H11C H 0.1750 -0.0366 0.3475 0.097 Uiso 1 1 calc R . .
C12C C 0.1367(2) 0.0537(3) 0.36208(13) 0.0894(14) Uani 1 1 d . . .
H12C H 0.1499 0.0515 0.3928 0.107 Uiso 1 1 calc R . .
C13C C 0.10159(18) 0.1110(2) 0.34366(11) 0.0718(11) Uani 1 1 d . . .
H13C H 0.0915 0.1467 0.3623 0.086 Uiso 1 1 calc R . .
C14C C 0.03658(11) 0.30347(18) 0.24728(10) 0.0436(8) Uani 1 1 d . . .
H14F H 0.0166 0.2862 0.2185 0.052 Uiso 1 1 calc R . .
H14E H 0.0083 0.3095 0.2663 0.052 Uiso 1 1 calc R . .
C15C C 0.06271(11) 0.37649(17) 0.24090(9) 0.0392(7) Uani 1 1 d . . .
C16C C 0.08582(12) 0.39159(18) 0.20343(9) 0.0410(7) Uani 1 1 d . . .
H16C H 0.0863 0.3558 0.1820 0.049 Uiso 1 1 calc R . .
C17C C 0.10832(14) 0.45922(19) 0.19722(11) 0.0511(8) Uani 1 1 d . . .
H17C H 0.1237 0.4686 0.1718 0.061 Uiso 1 1 calc R . .
C18C C 0.10780(15) 0.5122(2) 0.22859(12) 0.0613(10) Uani 1 1 d . . .
H18C H 0.1226 0.5578 0.2244 0.074 Uiso 1 1 calc R . .
C19C C 0.08535(16) 0.4979(2) 0.26626(12) 0.0645(10) Uani 1 1 d . . .
H19C H 0.0853 0.5339 0.2876 0.077 Uiso 1 1 calc R . .
C20C C 0.06298(14) 0.4308(2) 0.27251(11) 0.0537(9) Uani 1 1 d . . .
H20C H 0.0479 0.4217 0.2981 0.064 Uiso 1 1 calc R . .
C22C C 0.29615(11) 0.23287(16) 0.27164(9) 0.0336(7) Uani 1 1 d . . .
C24C C 0.39451(12) 0.23274(19) 0.26047(11) 0.0475(8) Uani 1 1 d . . .
H24G H 0.3790 0.2314 0.2286 0.057 Uiso 1 1 calc R . .
H24H H 0.4051 0.1837 0.2699 0.057 Uiso 1 1 calc R . .
C25C C 0.44652(16) 0.2774(2) 0.26777(15) 0.0766(12) Uani 1 1 d . . .
H25C H 0.4633 0.2698 0.2994 0.092 Uiso 1 1 calc R . .
C26C C 0.49034(16) 0.2437(2) 0.24260(15) 0.0853(14) Uani 1 1 d . . .
H26G H 0.4760 0.2463 0.2110 0.128 Uiso 1 1 calc R . .
H26H H 0.4965 0.1940 0.2513 0.128 Uiso 1 1 calc R . .
H26I H 0.5260 0.2697 0.2497 0.128 Uiso 1 1 calc R . .
C27C C 0.4431(2) 0.3530(2) 0.26337(19) 0.113(2) Uani 1 1 d . . .
H27G H 0.4284 0.3654 0.2328 0.169 Uiso 1 1 calc R . .
H27H H 0.4808 0.3736 0.2723 0.169 Uiso 1 1 calc R . .
H27I H 0.4180 0.3718 0.2820 0.169 Uiso 1 1 calc R . .
O1D O 0.27433(9) 0.37458(11) 0.58032(7) 0.0494(5) Uani 1 1 d . . .
O2D O 0.31083(9) 0.61928(11) 0.61711(6) 0.0410(5) Uani 1 1 d . . .
O3D O 0.24471(10) 0.43330(12) 0.44420(6) 0.0520(6) Uani 1 1 d . . .
N1D N 0.28942(9) 0.58551(12) 0.54483(7) 0.0315(5) Uani 1 1 d . . .
N3D N 0.27445(10) 0.46101(13) 0.52851(7) 0.0369(6) Uani 1 1 d . . .
H3D H 0.2704 0.4288 0.5078 0.044 Uiso 1 1 calc R . .
N21D N 0.26798(9) 0.54720(12) 0.47263(7) 0.0326(5) Uani 1 1 d . . .
H21D H 0.2699 0.5920 0.4654 0.039 Uiso 1 1 calc R . .
N23D N 0.25504(10) 0.52420(14) 0.39720(7) 0.0429(6) Uani 1 1 d . . .
H23D H 0.2607 0.5697 0.3940 0.051 Uiso 1 1 calc R . .
C2D C 0.27725(11) 0.53145(15) 0.51655(8) 0.0302(6) Uani 1 1 d . . .
C4D C 0.27767(12) 0.43830(17) 0.57195(9) 0.0369(7) Uani 1 1 d . . .
C5D C 0.28169(12) 0.49733(16) 0.60654(9) 0.0360(7) Uani 1 1 d . . .
C6D C 0.29669(11) 0.57084(16) 0.58973(9) 0.0327(6) Uani 1 1 d . . .
C7D C 0.32310(13) 0.47530(17) 0.64966(9) 0.0420(7) Uani 1 1 d . . .
H7G H 0.3225 0.5130 0.6717 0.050 Uiso 1 1 calc R . .
H7H H 0.3084 0.4316 0.6611 0.050 Uiso 1 1 calc R . .
C8D C 0.38506(13) 0.46188(17) 0.64561(8) 0.0380(7) Uani 1 1 d . . .
C9D C 0.42524(14) 0.51698(19) 0.65306(9) 0.0468(8) Uani 1 1 d . . .
H9D H 0.4137 0.5636 0.6589 0.056 Uiso 1 1 calc R . .
C10D C 0.48231(15) 0.5034(2) 0.65186(10) 0.0591(10) Uani 1 1 d . . .
H10D H 0.5089 0.5410 0.6567 0.071 Uiso 1 1 calc R . .
C11D C 0.50022(16) 0.4347(2) 0.64360(11) 0.0632(10) Uani 1 1 d . . .
H11D H 0.5387 0.4256 0.6431 0.076 Uiso 1 1 calc R . .
C12D C 0.46073(16) 0.3797(2) 0.63614(11) 0.0607(10) Uani 1 1 d . . .
H12H H 0.4726 0.3331 0.6307 0.073 Uiso 1 1 calc R . .
C13D C 0.40352(15) 0.39300(19) 0.63667(10) 0.0494(8) Uani 1 1 d . . .
H13D H 0.3770 0.3554 0.6310 0.059 Uiso 1 1 calc R . .
C14D C 0.21996(13) 0.50521(19) 0.61824(10) 0.0490(8) Uani 1 1 d . C .
H14H H 0.2065 0.4576 0.6251 0.059 Uiso 1 1 calc R . .
H14G H 0.2228 0.5346 0.6450 0.059 Uiso 1 1 calc R . .
C15D C 0.17682(16) 0.5379(3) 0.58259(14) 0.0680(12) Uani 1 1 d . . .
C16D C 0.1529(6) 0.5179(9) 0.5464(7) 0.089(6) Uani 0.50 1 d P C 1
H16D H 0.1567 0.4691 0.5401 0.107 Uiso 0.50 1 calc PR C 1
C17D C 0.1205(7) 0.559(2) 0.5131(5) 0.148(16) Uani 0.50 1 d P C 1
H17D H 0.1040 0.5362 0.4865 0.177 Uiso 0.50 1 calc PR C 1
C18D C 0.1122(13) 0.627(2) 0.5173(7) 0.133(12) Uani 0.50 1 d P C 1
H18D H 0.0888 0.6532 0.4948 0.159 Uiso 0.50 1 calc PR C 1
C19D C 0.1409(6) 0.6632(11) 0.5587(6) 0.104(6) Uani 0.50 1 d P C 1
H19D H 0.1368 0.7126 0.5631 0.125 Uiso 0.50 1 calc PR C 1
C20D C 0.1732(6) 0.6216(8) 0.5899(5) 0.059(3) Uani 0.50 1 d P C 1
H20D H 0.1935 0.6426 0.6159 0.071 Uiso 0.50 1 calc PR C 1
C16N C 0.1425(6) 0.4803(8) 0.5496(6) 0.068(4) Uani 0.50 1 d P C 2
H16N H 0.1502 0.4312 0.5544 0.082 Uiso 0.50 1 calc PR C 2
C17N C 0.1006(9) 0.5023(10) 0.5133(6) 0.122(6) Uani 0.50 1 d P C 2
H17N H 0.0792 0.4681 0.4949 0.147 Uiso 0.50 1 calc PR C 2
C18N C 0.0916(8) 0.5736(14) 0.5051(6) 0.122(7) Uani 0.50 1 d P C 2
H18N H 0.0659 0.5890 0.4799 0.146 Uiso 0.50 1 calc PR C 2
C19N C 0.1227(8) 0.6260(15) 0.5363(7) 0.105(9) Uani 0.50 1 d P C 2
H19N H 0.1172 0.6755 0.5321 0.126 Uiso 0.50 1 calc PR C 2
C20N C 0.1604(7) 0.5987(10) 0.5719(6) 0.085(5) Uani 0.50 1 d P C 2
H20N H 0.1767 0.6340 0.5922 0.101 Uiso 0.50 1 calc PR C 2
C22D C 0.25538(12) 0.49670(17) 0.43740(9) 0.0374(7) Uani 1 1 d . . .
C24D C 0.24486(18) 0.4763(2) 0.35817(10) 0.0695(11) Uani 1 1 d . . .
H24J H 0.2672 0.4325 0.3656 0.083 Uiso 1 1 calc R . .
H24K H 0.2046 0.4626 0.3524 0.083 Uiso 1 1 calc R . .
C25D C 0.25864(17) 0.5056(2) 0.31762(11) 0.0694(11) Uani 1 1 d . . .
H25D H 0.2316 0.5455 0.3088 0.083 Uiso 1 1 calc R . .
C26D C 0.24568(17) 0.4492(2) 0.27993(11) 0.0681(11) Uani 1 1 d . . .
H26J H 0.2755 0.4133 0.2839 0.102 Uiso 1 1 calc R . .
H26K H 0.2439 0.4727 0.2516 0.102 Uiso 1 1 calc R . .
H26L H 0.2095 0.4264 0.2808 0.102 Uiso 1 1 calc R . .
C27D C 0.31689(16) 0.5366(2) 0.31998(11) 0.0645(10) Uani 1 1 d . . .
H27J H 0.3240 0.5720 0.3435 0.097 Uiso 1 1 calc R . .
H27K H 0.3193 0.5591 0.2920 0.097 Uiso 1 1 calc R . .
H27L H 0.3450 0.4987 0.3260 0.097 Uiso 1 1 calc R . .
O1E O 0.90214(8) 0.90325(12) 0.24866(6) 0.0425(5) Uani 1 1 d . . .
O2E O 0.89688(8) 0.99485(12) 0.39267(6) 0.0450(5) Uani 1 1 d . . .
O3E O 0.72024(8) 0.91919(12) 0.21952(6) 0.0460(5) Uani 1 1 d . . .
N1E N 0.81521(9) 0.98227(13) 0.34241(6) 0.0312(5) Uani 1 1 d . . .
N3E N 0.82036(9) 0.93634(13) 0.27059(7) 0.0324(5) Uani 1 1 d . . .
H3E H 0.8009 0.9248 0.2448 0.039 Uiso 1 1 calc R . .
N21E N 0.73394(9) 0.97057(13) 0.28972(7) 0.0320(5) Uani 1 1 d . . .
H21E H 0.7161 0.9878 0.3096 0.038 Uiso 1 1 calc R . .
N23E N 0.64686(9) 0.97679(14) 0.24274(7) 0.0390(6) Uani 1 1 d . . .
H23E H 0.6371 1.0033 0.2633 0.047 Uiso 1 1 calc R . .
C2E C 0.79138(11) 0.96277(15) 0.30159(8) 0.0294(6) Uani 1 1 d . . .
C4E C 0.87899(11) 0.92684(15) 0.27783(9) 0.0315(6) Uani 1 1 d . . .
C5E C 0.91151(11) 0.94746(16) 0.32382(8) 0.0333(7) Uani 1 1 d . . .
C6E C 0.87358(11) 0.97652(16) 0.35494(8) 0.0336(7) Uani 1 1 d . . .
C7E C 0.94214(12) 0.87839(17) 0.34570(9) 0.0405(7) Uani 1 1 d . . .
H7J H 0.9658 0.8587 0.3258 0.049 Uiso 1 1 calc R . .
H7I H 0.9675 0.8922 0.3732 0.049 Uiso 1 1 calc R . .
C8E C 0.90232(12) 0.81983(17) 0.35611(9) 0.0400(7) Uani 1 1 d . . .
C9E C 0.88264(13) 0.76645(18) 0.32564(11) 0.0484(8) Uani 1 1 d . . .
H9E H 0.8945 0.7661 0.2981 0.058 Uiso 1 1 calc R . .
C10E C 0.84551(15) 0.7130(2) 0.33512(12) 0.0604(10) Uani 1 1 d . . .
H10E H 0.8330 0.6770 0.3142 0.072 Uiso 1 1 calc R . .
C11E C 0.82722(15) 0.7134(2) 0.37540(14) 0.0647(10) Uani 1 1 d . . .
H11E H 0.8020 0.6779 0.3817 0.078 Uiso 1 1 calc R . .
C12E C 0.84605(17) 0.7660(2) 0.40623(13) 0.0689(11) Uani 1 1 d . . .
H12E H 0.8336 0.7663 0.4335 0.083 Uiso 1 1 calc R . .
C13E C 0.88359(15) 0.8188(2) 0.39690(10) 0.0563(9) Uani 1 1 d . . .
H13E H 0.8965 0.8542 0.4182 0.068 Uiso 1 1 calc R . .
C14E C 0.95766(11) 1.00475(16) 0.31902(9) 0.0371(7) Uani 1 1 d . . .
H14I H 0.9851 1.0073 0.3469 0.044 Uiso 1 1 calc R . .
H14J H 0.9783 0.9889 0.2960 0.044 Uiso 1 1 calc R . .
C15E C 0.93403(11) 1.07949(16) 0.30732(9) 0.0347(7) Uani 1 1 d . . .
C16E C 0.91343(12) 1.09922(17) 0.26344(9) 0.0397(7) Uani 1 1 d . . .
H16E H 0.9134 1.0656 0.2407 0.048 Uiso 1 1 calc R . .
C17E C 0.89283(13) 1.16823(19) 0.25296(11) 0.0485(8) Uani 1 1 d . . .
H17E H 0.8797 1.1811 0.2233 0.058 Uiso 1 1 calc R . .
C18E C 0.89181(14) 1.2179(2) 0.28637(11) 0.0550(9) Uani 1 1 d . . .
H18E H 0.8776 1.2642 0.2793 0.066 Uiso 1 1 calc R . .
C19E C 0.91181(15) 1.1991(2) 0.33024(11) 0.0563(9) Uani 1 1 d . . .
H19E H 0.9113 1.2328 0.3529 0.068 Uiso 1 1 calc R . .
C20E C 0.93254(13) 1.13039(19) 0.34056(10) 0.0464(8) Uani 1 1 d . . .
H20E H 0.9457 1.1179 0.3703 0.056 Uiso 1 1 calc R . .
C22E C 0.70018(11) 0.95321(17) 0.24771(8) 0.0346(7) Uani 1 1 d . . .
C24E C 0.60368(12) 0.95914(18) 0.20323(9) 0.0432(8) Uani 1 1 d . . .
H24M H 0.5702 0.9388 0.2129 0.052 Uiso 1 1 calc R . .
H24N H 0.6192 0.9224 0.1860 0.052 Uiso 1 1 calc R . .
C25E C 0.58499(13) 1.02338(19) 0.17331(9) 0.0477(8) Uani 1 1 d . . .
H25E H 0.6190 1.0436 0.1637 0.057 Uiso 1 1 calc R . .
C26E C 0.55815(14) 1.0821(2) 0.19758(11) 0.0580(9) Uani 1 1 d . . .
H26M H 0.5250 1.0630 0.2076 0.087 Uiso 1 1 calc R . .
H26N H 0.5468 1.1219 0.1776 0.087 Uiso 1 1 calc R . .
H26O H 0.5856 1.0985 0.2229 0.087 Uiso 1 1 calc R . .
C27E C 0.54310(14) 0.9978(2) 0.13185(10) 0.0682(11) Uani 1 1 d . . .
H27M H 0.5088 0.9798 0.1405 0.102 Uiso 1 1 calc R . .
H27N H 0.5606 0.9600 0.1174 0.102 Uiso 1 1 calc R . .
H27O H 0.5336 1.0376 0.1116 0.102 Uiso 1 1 calc R . .
O1F O 0.57630(8) -0.01858(11) 0.45789(6) 0.0430(5) Uani 1 1 d . . .
O2F O 0.59560(8) 0.04126(11) 0.31027(6) 0.0387(5) Uani 1 1 d . . .
O3F O 0.75689(9) -0.01837(15) 0.49255(6) 0.0643(7) Uani 1 1 d . . .
N1F N 0.67314(9) 0.01197(12) 0.36149(6) 0.0291(5) Uani 1 1 d . . .
N3F N 0.66148(9) -0.00561(13) 0.43641(7) 0.0350(6) Uani 1 1 d . . .
H3F H 0.6791 -0.0075 0.4638 0.042 Uiso 1 1 calc R . .
N21F N 0.75056(9) -0.01024(13) 0.41631(7) 0.0341(6) Uani 1 1 d . . .
H21F H 0.7701 -0.0132 0.3952 0.041 Uiso 1 1 calc R . .
N23F N 0.83737(10) -0.01719(18) 0.46289(7) 0.0585(8) Uani 1 1 d . . .
H23F H 0.8511 -0.0182 0.4386 0.070 Uiso 1 1 calc R . .
C2F C 0.69358(11) -0.00104(15) 0.40404(8) 0.0312(6) Uani 1 1 d . . .
C4F C 0.60252(12) -0.00743(16) 0.42805(9) 0.0343(7) Uani 1 1 d . . .
C5F C 0.57362(11) 0.00308(16) 0.37966(8) 0.0338(7) Uani 1 1 d . . .
C6F C 0.61539(11) 0.02150(15) 0.34868(8) 0.0319(6) Uani 1 1 d . . .
C7F C 0.52653(11) 0.06122(16) 0.37747(9) 0.0384(7) Uani 1 1 d . . .
H7K H 0.5054 0.0643 0.3470 0.046 Uiso 1 1 calc R . .
H7L H 0.4998 0.0463 0.3963 0.046 Uiso 1 1 calc R . .
C8F C 0.54949(11) 0.13513(16) 0.39212(9) 0.0350(7) Uani 1 1 d . . .
C9F C 0.56482(12) 0.15312(18) 0.43721(9) 0.0401(7) Uani 1 1 d . . .
H9F H 0.5614 0.1187 0.4589 0.048 Uiso 1 1 calc R . .
C10F C 0.58508(12) 0.22141(19) 0.45021(10) 0.0463(8) Uani 1 1 d . . .
H10F H 0.5952 0.2324 0.4805 0.056 Uiso 1 1 calc R . .
C11F C 0.59039(13) 0.27335(19) 0.41880(11) 0.0496(8) Uani 1 1 d . . .
H11F H 0.6037 0.3194 0.4277 0.059 Uiso 1 1 calc R . .
C12F C 0.57573(14) 0.25623(19) 0.37410(11) 0.0530(9) Uani 1 1 d . . .
H12F H 0.5791 0.2909 0.3526 0.064 Uiso 1 1 calc R . .
C13F C 0.55611(13) 0.18780(19) 0.36109(10) 0.0467(8) Uani 1 1 d . . .
H13F H 0.5471 0.1768 0.3308 0.056 Uiso 1 1 calc R . .
C14F C 0.54564(12) -0.07076(16) 0.36243(9) 0.0404(7) Uani 1 1 d . . .
H14L H 0.5208 -0.0870 0.3825 0.049 Uiso 1 1 calc R . .
H14K H 0.5220 -0.0637 0.3331 0.049 Uiso 1 1 calc R . .
C15F C 0.58958(12) -0.12833(16) 0.35947(9) 0.0383(7) Uani 1 1 d . . .
C16F C 0.61500(15) -0.16779(18) 0.39682(10) 0.0499(8) Uani 1 1 d . . .
H16F H 0.6010 -0.1634 0.4233 0.060 Uiso 1 1 calc R . .
C17F C 0.66064(17) -0.21332(19) 0.39506(12) 0.0612(10) Uani 1 1 d . . .
H17F H 0.6772 -0.2394 0.4203 0.073 Uiso 1 1 calc R . .
C18F C 0.68163(16) -0.22022(19) 0.35624(13) 0.0614(10) Uani 1 1 d . . .
H18F H 0.7132 -0.2499 0.3554 0.074 Uiso 1 1 calc R . .
C19F C 0.65610(15) -0.18335(18) 0.31858(11) 0.0537(9) Uani 1 1 d . . .
H19F H 0.6699 -0.1887 0.2921 0.064 Uiso 1 1 calc R . .
C20F C 0.60999(13) -0.13836(17) 0.32015(10) 0.0434(8) Uani 1 1 d . . .
H20F H 0.5924 -0.1144 0.2943 0.052 Uiso 1 1 calc R . .
C22F C 0.78119(12) -0.01547(19) 0.46035(9) 0.0445(8) Uani 1 1 d . . .
C24F C 0.87651(16) -0.0174(3) 0.50562(11) 0.0954(18) Uani 1 1 d . . .
H24P H 0.8541 -0.0242 0.5289 0.114 Uiso 1 1 calc R . .
H24Q H 0.9016 -0.0591 0.5064 0.114 Uiso 1 1 calc R . .
C25F C 0.9087(5) 0.0401(5) 0.5155(3) 0.257(7) Uani 1 1 d . . .
H25F H 0.9353 0.0227 0.4967 0.309 Uiso 1 1 calc R . .
C26F C 0.9565(3) 0.0352(4) 0.55728(19) 0.198(4) Uani 1 1 d . . .
H26P H 0.9860 0.0699 0.5550 0.298 Uiso 1 1 calc R . .
H26Q H 0.9727 -0.0126 0.5594 0.298 Uiso 1 1 calc R . .
H26R H 0.9406 0.0452 0.5835 0.298 Uiso 1 1 calc R . .
C27F C 0.9068(3) 0.1051(5) 0.49600(19) 0.176(4) Uani 1 1 d . . .
H27P H 0.8787 0.1045 0.4688 0.264 Uiso 1 1 calc R . .
H27Q H 0.9439 0.1164 0.4893 0.264 Uiso 1 1 calc R . .
H27R H 0.8964 0.1410 0.5158 0.264 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C4A 1.209(3) . ?
O2A C6A 1.226(3) . ?
O3A C22A 1.227(3) . ?
N1A C2A 1.316(3) . ?
N1A C6A 1.363(3) . ?
N3A C2A 1.357(3) . ?
N3A C4A 1.384(4) . ?
N21A C2A 1.344(3) . ?
N21A C22A 1.391(4) . ?
N23A C22A 1.325(4) . ?
N23A C24X 1.388(13) . ?
N23A C24A 1.557(15) . ?
C4A C5A 1.498(4) . ?
C5A C6A 1.527(4) . ?
C5A C7A 1.542(4) . ?
C5A C14A 1.567(4) . ?
C7A C8A 1.506(4) . ?
C8A C13A 1.388(4) . ?
C8A C9A 1.394(4) . ?
C9A C10A 1.382(5) . ?
C10A C11A 1.374(5) . ?
C11A C12A 1.369(4) . ?
C12A C13A 1.379(4) . ?
C14A C15A 1.506(5) . ?
C15A C20A 1.379(4) . ?
C15A C16A 1.381(4) . ?
C16A C17A 1.380(5) . ?
C17A C18A 1.376(5) . ?
C18A C19A 1.363(5) . ?
C19A C20A 1.386(5) . ?
C24A C25A 1.412(14) . ?
C25A C26A 1.596(10) . ?
C25A C27A 1.571(17) . ?
C24X C25X 1.296(18) . ?
C25X C27X 1.541(17) . ?
C25X C26X 1.532(19) . ?
O1B C4B 1.207(3) . ?
O2B C6B 1.229(3) . ?
O3B C22B 1.228(3) . ?
N1B C2B 1.319(3) . ?
N1B C6B 1.366(3) . ?
N3B C2B 1.358(3) . ?
N3B C4B 1.374(3) . ?
N21B C2B 1.346(3) . ?
N21B C22B 1.412(3) . ?
N23B C22B 1.323(3) . ?
N23B C24B 1.467(4) . ?
C4B C5B 1.508(4) . ?
C5B C6B 1.519(4) . ?
C5B C14B 1.551(4) . ?
C5B C7B 1.554(4) . ?
C7B C8B 1.510(4) . ?
C8B C13B 1.380(5) . ?
C8B C9B 1.390(4) . ?
C9B C10B 1.383(5) . ?
C10B C11B 1.379(5) . ?
C11B C12B 1.378(5) . ?
C12B C13B 1.383(5) . ?
C14B C15B 1.514(4) . ?
C15B C16B 1.386(4) . ?
C15B C20B 1.390(4) . ?
C16B C17B 1.377(4) . ?
C17B C18B 1.375(5) . ?
C18B C19B 1.377(5) . ?
C19B C20B 1.385(4) . ?
C24B C25B 1.494(4) . ?
C25B C27B 1.492(4) . ?
C25B C26B 1.525(4) . ?
O1C C4C 1.211(3) . ?
O2C C6C 1.224(3) . ?
O3C C22C 1.226(3) . ?
N1C C2C 1.322(3) . ?
N1C C6C 1.365(3) . ?
N3C C2C 1.353(3) . ?
N3C C4C 1.380(3) . ?
N21C C2C 1.347(3) . ?
N21C C22C 1.412(3) . ?
N23C C22C 1.327(3) . ?
N23C C24C 1.458(3) . ?
C4C C5C 1.504(4) . ?
C5C C6C 1.522(4) . ?
C5C C14C 1.543(4) . ?
C5C C7C 1.560(4) . ?
C7C C8C 1.505(4) . ?
C8C C9C 1.372(5) . ?
C8C C13C 1.376(4) . ?
C9C C10C 1.377(5) . ?
C10C C11C 1.347(5) . ?
C11C C12C 1.354(6) . ?
C12C C13C 1.397(6) . ?
C14C C15C 1.512(4) . ?
C15C C16C 1.381(4) . ?
C15C C20C 1.390(4) . ?
C16C C17C 1.385(4) . ?
C17C C18C 1.369(5) . ?
C18C C19C 1.375(5) . ?
C19C C20C 1.375(5) . ?
C24C C25C 1.465(5) . ?
C25C C27C 1.404(6) . ?
C25C C26C 1.531(5) . ?
O1D C4D 1.210(3) . ?
O2D C6D 1.226(3) . ?
O3D C22D 1.224(3) . ?
N1D C2D 1.315(3) . ?
N1D C6D 1.372(3) . ?
N3D C2D 1.357(3) . ?
N3D C4D 1.375(3) . ?
N21D C2D 1.345(3) . ?
N21D C22D 1.411(3) . ?
N23D C22D 1.323(3) . ?
N23D C24D 1.465(4) . ?
C4D C5D 1.506(4) . ?
C5D C6D 1.517(4) . ?
C5D C7D 1.540(4) . ?
C5D C14D 1.574(4) . ?
C7D C8D 1.515(4) . ?
C8D C9D 1.383(4) . ?
C8D C13D 1.389(4) . ?
C9D C10D 1.381(4) . ?
C10D C11D 1.376(5) . ?
C11D C12D 1.371(5) . ?
C12D C13D 1.380(5) . ?
C14D C15D 1.474(5) . ?
C15D C16D 1.198(18) . ?
C15D C20N 1.21(2) . ?
C15D C20D 1.568(17) . ?
C15D C16N 1.581(16) . ?
C16D C17D 1.38(3) . ?
C17D C18D 1.29(6) . ?
C18D C19D 1.47(3) . ?
C19D C20D 1.34(3) . ?
C16N C17N 1.40(2) . ?
C17N C18N 1.35(3) . ?
C18N C19N 1.46(3) . ?
C19N C20N 1.37(3) . ?
C24D C25D 1.439(5) . ?
C25D C27D 1.483(5) . ?
C25D C26D 1.538(5) . ?
O1E C4E 1.208(3) . ?
O2E C6E 1.226(3) . ?
O3E C22E 1.228(3) . ?
N1E C2E 1.316(3) . ?
N1E C6E 1.368(3) . ?
N3E C2E 1.356(3) . ?
N3E C4E 1.376(3) . ?
N21E C2E 1.348(3) . ?
N21E C22E 1.413(3) . ?
N23E C22E 1.317(3) . ?
N23E C24E 1.463(3) . ?
C4E C5E 1.516(4) . ?
C5E C6E 1.519(4) . ?
C5E C14E 1.548(4) . ?
C5E C7E 1.555(4) . ?
C7E C8E 1.507(4) . ?
C8E C9E 1.375(4) . ?
C8E C13E 1.393(4) . ?
C9E C10E 1.387(5) . ?
C10E C11E 1.374(5) . ?
C11E C12E 1.367(5) . ?
C12E C13E 1.385(5) . ?
C14E C15E 1.508(4) . ?
C15E C16E 1.383(4) . ?
C15E C20E 1.386(4) . ?
C16E C17E 1.381(4) . ?
C17E C18E 1.373(4) . ?
C18E C19E 1.375(5) . ?
C19E C20E 1.377(5) . ?
C24E C25E 1.511(4) . ?
C25E C26E 1.517(4) . ?
C25E C27E 1.528(4) . ?
O1F C4F 1.209(3) . ?
O2F C6F 1.231(3) . ?
O3F C22F 1.226(3) . ?
N1F C2F 1.318(3) . ?
N1F C6F 1.362(3) . ?
N3F C2F 1.354(3) . ?
N3F C4F 1.372(3) . ?
N21F C2F 1.342(3) . ?
N21F C22F 1.404(3) . ?
N23F C22F 1.318(4) . ?
N23F C24F 1.450(4) . ?
C4F C5F 1.517(4) . ?
C5F C6F 1.526(4) . ?
C5F C7F 1.541(4) . ?
C5F C14F 1.564(4) . ?
C7F C8F 1.507(4) . ?
C8F C13F 1.385(4) . ?
C8F C9F 1.393(4) . ?
C9F C10F 1.382(4) . ?
C10F C11F 1.377(4) . ?
C11F C12F 1.377(4) . ?
C12F C13F 1.380(5) . ?
C14F C15F 1.502(4) . ?
C15F C20F 1.384(4) . ?
C15F C16F 1.390(4) . ?
C16F C17F 1.378(5) . ?
C17F C18F 1.370(5) . ?
C18F C19F 1.373(5) . ?
C19F C20F 1.380(4) . ?
C24F C25F 1.311(9) . ?
C25F C27F 1.336(10) . ?
C25F C26F 1.540(7) . ?
