#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:20:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178382 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/04/4020421.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_4020421
loop_
_publ_author_name
'Stephen Hanessian'
'Hongying Yun'
'Yihua Hou'
'Marina Tintelnot-Blomley'
_publ_section_title
;
 Stereoselective Synthesis of Constrained Azacyclic Hydroxyethylene
 Isosteres as Aspartic Protease Inhibitors: Dipolar Cycloaddition and
 Related Methodologies toward Branched Pyrrolidine and Pyrrolidinone
 Carboxylic Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6746
_journal_page_last               6756
_journal_paper_doi               10.1021/jo050740w
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C25 H45 N3 O5'
_chemical_formula_sum            'C25 H45 N3 O5'
_chemical_formula_weight         467.64
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 125.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.472(9)
_cell_length_b                   15.475(4)
_cell_length_c                   19.370(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5705(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.089
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4020421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
O11 O 1.0555(3) 0.5752(3) 0.2543(3) 0.0923(16) Uani 1 1 d . . .
O12 O 0.9415(3) 0.6289(4) 0.3197(4) 0.0978(18) Uani 1 1 d . . .
O13 O 0.8700(2) 0.3704(3) 0.1388(3) 0.0734(13) Uani 1 1 d . . .
O14 O 0.7202(3) 0.2685(4) 0.1652(4) 0.1006(19) Uani 1 1 d . . .
O15 O 0.8200(3) 0.2138(4) 0.2865(3) 0.0892(16) Uani 1 1 d . . .
N11 N 1.0627(3) 0.4807(4) 0.3506(4) 0.0822(18) Uani 1 1 d . . .
N12 N 0.8746(4) 0.6485(4) 0.1766(4) 0.095(2) Uani 1 1 d . . .
H12 H 0.8605 0.6265 0.1282 0.114 Uiso 1 1 calc R . .
N13 N 0.8280(3) 0.2962(4) 0.2003(4) 0.0685(15) Uani 1 1 d . . .
C11 C 1.0253(4) 0.5319(5) 0.2791(5) 0.081(2) Uani 1 1 d . . .
C12 C 0.9488(4) 0.5227(4) 0.2337(4) 0.0629(17) Uani 1 1 d . . .
H12A H 0.9251 0.5126 0.1727 0.076 Uiso 1 1 calc R . .
C13 C 0.9414(3) 0.4435(4) 0.2778(4) 0.0651(17) Uani 1 1 d . . .
H13 H 0.9038 0.4533 0.2849 0.078 Uiso 1 1 calc R . .
C14 C 1.0136(4) 0.4372(5) 0.3656(5) 0.081(2) Uani 1 1 d . . .
H14A H 1.0129 0.4671 0.4091 0.097 Uiso 1 1 calc R . .
H14B H 1.0270 0.3775 0.3825 0.097 Uiso 1 1 calc R . .
C15 C 0.9276(3) 0.3634(4) 0.2275(4) 0.0571(16) Uani 1 1 d . . .
H15 H 0.9703 0.3478 0.2323 0.068 Uiso 1 1 calc R . .
C16 C 0.9051(4) 0.2864(4) 0.2564(5) 0.0674(19) Uani 1 1 d . . .
H16 H 0.9228 0.2931 0.3162 0.081 Uiso 1 1 calc R . .
C17 C 0.8060(4) 0.3474(5) 0.1249(5) 0.0743(19) Uani 1 1 d . . .
C18 C 1.1358(4) 0.4885(6) 0.4130(7) 0.148(4) Uani 1 1 d . . .
H18A H 1.1572 0.5145 0.3878 0.177 Uiso 1 1 calc R . .
H18B H 1.1445 0.5262 0.4583 0.177 Uiso 1 1 calc R . .
C19 C 1.1664(5) 0.4079(6) 0.4469(7) 0.161(4) Uani 1 1 d . . .
H19A H 1.1532 0.3879 0.4826 0.242 Uiso 1 1 calc R . .
H19B H 1.2166 0.4130 0.4800 0.242 Uiso 1 1 calc R . .
H19C H 1.1504 0.3675 0.4014 0.242 Uiso 1 1 calc R . .
C110 C 0.9233(4) 0.6065(5) 0.2500(6) 0.073(2) Uani 1 1 d . . .
C111 C 0.8467(5) 0.7294(6) 0.1798(5) 0.116(4) Uani 1 1 d . . .
H11A H 0.8767 0.7532 0.2368 0.139 Uiso 1 1 calc R . .
H11B H 0.8003 0.7206 0.1664 0.139 Uiso 1 1 calc R . .
C112 C 0.8420(6) 0.7943(6) 0.1142(8) 0.132(4) Uani 1 1 d . . .
H11C H 0.8882 0.8051 0.1278 0.159 Uiso 1 1 calc R . .
H11D H 0.8120 0.7714 0.0568 0.159 Uiso 1 1 calc R . .
C113 C 0.8103(6) 0.8788(6) 0.1221(11) 0.214(8) Uani 1 1 d . . .
H11E H 0.7654 0.8885 0.0679 0.257 Uiso 1 1 calc R . .
H11F H 0.8006 0.8684 0.1637 0.257 Uiso 1 1 calc R . .
C114 C 0.8430(8) 0.9443(7) 0.1415(13) 0.300(11) Uani 1 1 d . . .
H11G H 0.8749 0.9480 0.2024 0.451 Uiso 1 1 calc R . .
H11H H 0.8114 0.9927 0.1201 0.451 Uiso 1 1 calc R . .
H11I H 0.8691 0.9450 0.1176 0.451 Uiso 1 1 calc R . .
C115 C 0.9278(4) 0.1976(5) 0.2421(5) 0.077(2) Uani 1 1 d . . .
H11J H 0.9013 0.1521 0.2460 0.092 Uiso 1 1 calc R . .
H11K H 0.9163 0.1962 0.1852 0.092 Uiso 1 1 calc R . .
C116 C 1.0071(5) 0.1795(5) 0.3073(6) 0.093(3) Uani 1 1 d . . .
H116 H 1.0348 0.2302 0.3135 0.112 Uiso 1 1 calc R . .
C117 C 1.0187(6) 0.1579(8) 0.3952(6) 0.156(5) Uani 1 1 d . . .
H11L H 0.9927 0.1069 0.3886 0.234 Uiso 1 1 calc R . .
H11M H 1.0026 0.2055 0.4113 0.234 Uiso 1 1 calc R . .
H11N H 1.0678 0.1483 0.4385 0.234 Uiso 1 1 calc R . .
C118 C 1.0290(5) 0.0994(6) 0.2795(7) 0.126(4) Uani 1 1 d . . .
H11O H 1.0061 0.0489 0.2812 0.189 Uiso 1 1 calc R . .
H11P H 1.0790 0.0920 0.3176 0.189 Uiso 1 1 calc R . .
H11Q H 1.0154 0.1079 0.2227 0.189 Uiso 1 1 calc R . .
C119 C 0.7827(4) 0.2581(5) 0.2117(5) 0.087(2) Uani 1 1 d . . .
C120 C 0.7852(4) 0.1762(6) 0.3213(6) 0.086(2) Uani 1 1 d . . .
C121 C 0.8426(5) 0.1368(8) 0.3996(8) 0.147(4) Uani 1 1 d . . .
H12B H 0.8754 0.1806 0.4367 0.220 Uiso 1 1 calc R . .
H12C H 0.8660 0.0957 0.3870 0.220 Uiso 1 1 calc R . .
H12D H 0.8246 0.1079 0.4269 0.220 Uiso 1 1 calc R . .
C122 C 0.7335(5) 0.1088(7) 0.2649(7) 0.129(3) Uani 1 1 d . . .
H12E H 0.7173 0.0795 0.2941 0.193 Uiso 1 1 calc R . .
H12F H 0.7554 0.0678 0.2500 0.193 Uiso 1 1 calc R . .
H12G H 0.6943 0.1352 0.2141 0.193 Uiso 1 1 calc R . .
C123 C 0.7522(7) 0.2451(8) 0.3393(7) 0.151(5) Uani 1 1 d . . .
H12H H 0.7878 0.2843 0.3806 0.226 Uiso 1 1 calc R . .
H12I H 0.7286 0.2199 0.3614 0.226 Uiso 1 1 calc R . .
H12J H 0.7189 0.2759 0.2878 0.226 Uiso 1 1 calc R . .
C124 C 0.7630(5) 0.2938(6) 0.0430(5) 0.104(3) Uani 1 1 d . . .
H12K H 0.7591 0.3247 -0.0026 0.155 Uiso 1 1 calc R . .
H12L H 0.7169 0.2838 0.0288 0.155 Uiso 1 1 calc R . .
H12M H 0.7859 0.2395 0.0514 0.155 Uiso 1 1 calc R . .
C125 C 0.7636(5) 0.4291(6) 0.1202(6) 0.120(3) Uani 1 1 d . . .
H12N H 0.7888 0.4568 0.1748 0.180 Uiso 1 1 calc R . .
H12O H 0.7182 0.4113 0.1042 0.180 Uiso 1 1 calc R . .
H12P H 0.7580 0.4689 0.0786 0.180 Uiso 1 1 calc R . .
O21 O 0.8249(3) 0.5754(4) 0.0091(3) 0.0935(17) Uani 1 1 d . . .
O22 O 0.9397(4) 0.6276(3) -0.0527(4) 0.1007(18) Uani 1 1 d . . .
O23 O 1.0101(2) 0.3705(3) 0.1260(3) 0.0672(12) Uani 1 1 d . . .
O24 O 1.1593(3) 0.2680(4) 0.0947(4) 0.111(2) Uani 1 1 d . . .
O25 O 1.0617(3) 0.2137(3) -0.0227(3) 0.0848(16) Uani 1 1 d . . .
N21 N 0.8215(3) 0.4813(5) -0.0827(4) 0.0819(19) Uani 1 1 d . . .
N22 N 1.0043(3) 0.6486(4) 0.0884(4) 0.0866(19) Uani 1 1 d . . .
H22 H 1.0142 0.6287 0.1357 0.104 Uiso 1 1 calc R . .
N23 N 1.0505(3) 0.2938(4) 0.0636(4) 0.0709(16) Uani 1 1 d . . .
C21 C 0.8523(4) 0.5288(5) -0.0130(4) 0.0673(18) Uani 1 1 d . . .
C22 C 0.9327(4) 0.5216(4) 0.0290(4) 0.0668(18) Uani 1 1 d . . .
H22A H 0.9570 0.5090 0.0897 0.080 Uiso 1 1 calc R . .
C23 C 0.9373(4) 0.4423(4) -0.0140(4) 0.0663(18) Uani 1 1 d . . .
H23 H 0.9733 0.4517 -0.0238 0.080 Uiso 1 1 calc R . .
C24 C 0.8662(4) 0.4381(5) -0.0980(4) 0.082(2) Uani 1 1 d . . .
H24A H 0.8666 0.4670 -0.1421 0.098 Uiso 1 1 calc R . .
H24B H 0.8515 0.3786 -0.1150 0.098 Uiso 1 1 calc R . .
C25 C 0.9546(4) 0.3579(4) 0.0396(5) 0.0673(18) Uani 1 1 d . . .
H25 H 0.9127 0.3415 0.0362 0.081 Uiso 1 1 calc R . .
C26 C 0.9751(3) 0.2822(4) 0.0092(4) 0.0580(16) Uani 1 1 d . . .
H26 H 0.9570 0.2904 -0.0505 0.070 Uiso 1 1 calc R . .
C27 C 1.0758(4) 0.3465(5) 0.1397(5) 0.073(2) Uani 1 1 d . . .
C28 C 0.7446(5) 0.4802(7) -0.1464(5) 0.133(4) Uani 1 1 d . . .
H28A H 0.7263 0.4419 -0.1241 0.159 Uiso 1 1 calc R . .
H28B H 0.7283 0.5378 -0.1462 0.159 Uiso 1 1 calc R . .
C29 C 0.7133(5) 0.4596(11) -0.2247(6) 0.283(9) Uani 1 1 d . . .
H29A H 0.7209 0.5039 -0.2532 0.424 Uiso 1 1 calc R . .
H29B H 0.6639 0.4537 -0.2512 0.424 Uiso 1 1 calc R . .
H29C H 0.7317 0.4058 -0.2284 0.424 Uiso 1 1 calc R . .
C210 C 0.9619(4) 0.6032(5) 0.0206(5) 0.074(2) Uani 1 1 d . . .
C211 C 1.0371(5) 0.7312(5) 0.0918(6) 0.098(3) Uani 1 1 d . . .
H21A H 1.0856 0.7205 0.1134 0.118 Uiso 1 1 calc R . .
H21B H 1.0132 0.7535 0.0343 0.118 Uiso 1 1 calc R . .
C212 C 1.0357(7) 0.7920(6) 0.1403(9) 0.166(5) Uani 1 1 d . . .
H21C H 1.0532 0.7636 0.1939 0.199 Uiso 1 1 calc R . .
H21D H 0.9863 0.8033 0.1137 0.199 Uiso 1 1 calc R . .
C213 C 1.0719(7) 0.8832(8) 0.1651(8) 0.182(5) Uani 1 1 d . . .
H21E H 1.0751 0.9051 0.2142 0.218 Uiso 1 1 calc R . .
H21F H 1.1192 0.8777 0.1805 0.218 Uiso 1 1 calc R . .
C214 C 1.0358(7) 0.9385(10) 0.1010(7) 0.238(8) Uani 1 1 d . . .
H21G H 1.0205 0.9102 0.0486 0.357 Uiso 1 1 calc R . .
H21H H 1.0651 0.9868 0.1101 0.357 Uiso 1 1 calc R . .
H21I H 0.9956 0.9585 0.0978 0.357 Uiso 1 1 calc R . .
C215 C 0.9504(4) 0.1978(5) 0.0200(5) 0.077(2) Uani 1 1 d . . .
H21J H 0.9791 0.1526 0.0201 0.093 Uiso 1 1 calc R . .
H21K H 0.9594 0.1977 0.0757 0.093 Uiso 1 1 calc R . .
C216 C 0.8757(5) 0.1747(6) -0.0437(6) 0.092(2) Uani 1 1 d . . .
H216 H 0.8483 0.2245 -0.0476 0.110 Uiso 1 1 calc R . .
C217 C 0.8545(6) 0.1587(7) -0.1303(7) 0.133(4) Uani 1 1 d . . .
H21L H 0.8886 0.1221 -0.1282 0.199 Uiso 1 1 calc R . .
H21M H 0.8517 0.2126 -0.1567 0.199 Uiso 1 1 calc R . .
H21N H 0.8094 0.1309 -0.1629 0.199 Uiso 1 1 calc R . .
C218 C 0.8532(6) 0.1001(7) -0.0158(8) 0.143(4) Uani 1 1 d . . .
H21O H 0.8826 0.0511 -0.0044 0.215 Uiso 1 1 calc R . .
H21P H 0.8052 0.0857 -0.0600 0.215 Uiso 1 1 calc R . .
H21Q H 0.8573 0.1155 0.0349 0.215 Uiso 1 1 calc R . .
C219 C 1.0962(3) 0.2611(5) 0.0480(5) 0.074(2) Uani 1 1 d . . .
C220 C 1.0970(5) 0.1767(6) -0.0582(6) 0.093(3) Uani 1 1 d . . .
C221 C 1.0316(5) 0.1388(6) -0.1439(5) 0.116(3) Uani 1 1 d . . .
H22B H 1.0081 0.0976 -0.1316 0.174 Uiso 1 1 calc R . .
H22C H 1.0470 0.1108 -0.1745 0.174 Uiso 1 1 calc R . .
H22D H 0.9998 0.1848 -0.1778 0.174 Uiso 1 1 calc R . .
C222 C 1.1457(7) 0.1055(7) 0.0018(8) 0.181(6) Uani 1 1 d . . .
H22E H 1.1825 0.1303 0.0553 0.272 Uiso 1 1 calc R . .
H22F H 1.1658 0.0760 -0.0229 0.272 Uiso 1 1 calc R . .
H22G H 1.1195 0.0651 0.0106 0.272 Uiso 1 1 calc R . .
C223 C 1.1311(6) 0.2492(8) -0.0761(7) 0.142(4) Uani 1 1 d . . .
H22H H 1.0977 0.2950 -0.1066 0.212 Uiso 1 1 calc R . .
H22I H 1.1457 0.2271 -0.1097 0.212 Uiso 1 1 calc R . .
H22J H 1.1712 0.2712 -0.0232 0.212 Uiso 1 1 calc R . .
C224 C 1.1153(5) 0.2934(6) 0.2209(6) 0.112(3) Uani 1 1 d . . .
H22K H 1.0861 0.2466 0.2156 0.167 Uiso 1 1 calc R . .
H22L H 1.1273 0.3293 0.2681 0.167 Uiso 1 1 calc R . .
H22M H 1.1573 0.2706 0.2304 0.167 Uiso 1 1 calc R . .
C225 C 1.1142(4) 0.4262(5) 0.1481(5) 0.084(2) Uani 1 1 d . . .
H22N H 1.1588 0.4111 0.1601 0.126 Uiso 1 1 calc R . .
H22O H 1.1214 0.4608 0.1938 0.126 Uiso 1 1 calc R . .
H22P H 1.0873 0.4583 0.0959 0.126 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O11 C11 . . 1.258(7) y
O12 C110 . . 1.203(9) y
O13 C17 . . 1.407(8) y
O13 C15 . . 1.440(8) y
O14 C119 . . 1.201(9) y
O15 C119 . . 1.361(9) y
O15 C120 . . 1.448(8) y
N11 C11 . . 1.376(9) y
N11 C18 . . 1.412(10) y
N11 C14 . . 1.502(8) y
N12 C110 . . 1.361(10) y
N12 C111 . . 1.431(10) y
N12 H12 . . 0.86 ?
N13 C119 . . 1.344(9) y
N13 C17 . . 1.464(9) y
N13 C16 . . 1.474(9) y
C11 C12 . . 1.472(9) y
C12 C110 . . 1.536(9) y
C12 C13 . . 1.560(9) y
C12 H12a . . 0.98 ?
C13 C15 . . 1.490(8) y
C13 C14 . . 1.550(9) y
C13 H13 . . 0.98 ?
C14 H14a . . 0.97 ?
C14 H14b . . 0.97 ?
C15 C16 . . 1.537(8) y
C15 H15 . . 0.98 ?
C16 C115 . . 1.557(9) y
C16 H16 . . 0.98 ?
C17 C124 . . 1.533(10) y
C17 C125 . . 1.58(1) y
C18 C19 . . 1.397(11) y
C18 H18a . . 0.97 ?
C18 H18b . . 0.97 ?
C19 H19a . . 0.96 ?
C19 H19b . . 0.96 ?
C19 H19c . . 0.96 ?
C111 C112 . . 1.573(13) y
C111 H11a . . 0.97 ?
C111 H11b . . 0.97 ?
C112 C113 . . 1.556(14) y
C112 H11c . . 0.97 ?
C112 H11d . . 0.97 ?
C113 C114 . . 1.192(14) y
C113 H11e . . 0.97 ?
C113 H11f . . 0.97 ?
C114 H11g . . 0.96 ?
C114 H11h . . 0.96 ?
C114 H11i . . 0.96 ?
C115 C116 . . 1.545(11) y
C115 H11j . . 0.97 ?
C115 H11k . . 0.97 ?
C116 C118 . . 1.554(12) y
C116 C117 . . 1.594(12) y
C116 H116 . . 0.98 ?
C117 H11l . . 0.96 ?
C117 H11m . . 0.96 ?
C117 H11n . . 0.96 ?
C118 H11o . . 0.96 ?
C118 H11p . . 0.96 ?
C118 H11q . . 0.96 ?
C120 C121 . . 1.448(13) y
C120 C123 . . 1.475(13) y
C120 C122 . . 1.485(12) y
C121 H12b . . 0.96 ?
C121 H12c . . 0.96 ?
C121 H12d . . 0.96 ?
C122 H12e . . 0.96 ?
C122 H12f . . 0.96 ?
C122 H12g . . 0.96 ?
C123 H12h . . 0.96 ?
C123 H12i . . 0.96 ?
C123 H12j . . 0.96 ?
C124 H12k . . 0.96 ?
C124 H12l . . 0.96 ?
C124 H12m . . 0.96 ?
C125 H12n . . 0.96 ?
C125 H12o . . 0.96 ?
C125 H12p . . 0.96 ?
O21 C21 . . 1.198(7) y
O22 C210 . . 1.250(9) y
O23 C25 . . 1.409(8) y
O23 C27 . . 1.450(8) y
O24 C219 . . 1.206(8) y
O25 C219 . . 1.330(8) y
O25 C220 . . 1.467(9) y
N21 C21 . . 1.321(8) y
N21 C24 . . 1.414(9) y
N21 C28 . . 1.474(10) y
N22 C210 . . 1.294(10) y
N22 C211 . . 1.474(9) y
N22 H22 . . 0.86 ?
N23 C219 . . 1.372(8) y
N23 C26 . . 1.446(9) y
N23 C27 . . 1.473(9) y
C21 C22 . . 1.561(9) y
C22 C210 . . 1.492(10) y
C22 C23 . . 1.521(8) y
C22 H22a . . 0.98 ?
C23 C24 . . 1.502(9) y
C23 C25 . . 1.567(9) y
C23 H23 . . 0.98 ?
C24 H24a . . 0.97 ?
C24 H24b . . 0.97 ?
C25 C26 . . 1.510(8) y
C25 H25 . . 0.98 ?
C26 C215 . . 1.491(9) y
C26 H26 . . 0.98 ?
C27 C225 . . 1.479(9) y
C27 C224 . . 1.517(11) y
C28 C29 . . 1.281(11) y
C28 H28a . . 0.97 ?
C28 H28b . . 0.97 ?
C29 H29a . . 0.96 ?
C29 H29b . . 0.96 ?
C29 H29c . . 0.96 ?
C211 C212 . . 1.344(13) y
C211 H21a . . 0.97 ?
C211 H21b . . 0.97 ?
C212 C213 . . 1.570(14) y
C212 H21c . . 0.97 ?
C212 H21d . . 0.97 ?
C213 C214 . . 1.328(16) y
C213 H21e . . 0.97 ?
C213 H21f . . 0.97 ?
C214 H21g . . 0.96 ?
C214 H21h . . 0.96 ?
C214 H21i . . 0.96 ?
C215 C216 . . 1.481(11) y
C215 H21j . . 0.97 ?
C215 H21k . . 0.97 ?
C216 C217 . . 1.465(12) y
C216 C218 . . 1.497(12) y
C216 H216 . . 0.98 ?
C217 H21l . . 0.96 ?
C217 H21m . . 0.96 ?
C217 H21n . . 0.96 ?
C218 H21o . . 0.96 ?
C218 H21p . . 0.96 ?
C218 H21q . . 0.96 ?
C220 C222 . . 1.522(13) y
C220 C223 . . 1.532(13) y
C220 C221 . . 1.572(12) y
C221 H22b . . 0.96 ?
C221 H22c . . 0.96 ?
C221 H22d . . 0.96 ?
C222 H22e . . 0.96 ?
C222 H22f . . 0.96 ?
C222 H22g . . 0.96 ?
C223 H22h . . 0.96 ?
C223 H22i . . 0.96 ?
C223 H22j . . 0.96 ?
C224 H22k . . 0.96 ?
C224 H22l . . 0.96 ?
C224 H22m . . 0.96 ?
C225 H22n . . 0.96 ?
C225 H22o . . 0.96 ?
C225 H22p . . 0.96 ?
