#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:26:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178389 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021187.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_4021187
loop_
_publ_author_name
'Amanda J. Gallant'
'Brian O. Patrick'
'Mark J. MacLachlan'
_publ_section_title
;
 Mild and Selective Reduction of Imines:
 Formation of an Unsymmetrical Macrocycle
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8739
_journal_page_last               8744
_journal_paper_doi               10.1021/jo049197u
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C78 H104 N6 O13'
_chemical_formula_weight         1333.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.00(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.170(3)
_cell_length_b                   28.681(3)
_cell_length_c                   14.745(3)
_cell_measurement_temperature    173(2)
_cell_volume                     7456(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.188
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021187
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'
'-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
C1 C 0.5172(3) -0.2431(2) 0.7121(4) 0.0511(16) Uani 1 1 d . . 1
C2 C 0.5360(3) -0.2018(2) 0.6763(4) 0.0512(15) Uani 1 1 d . A 1
H2 H 0.5609 -0.2021 0.6266 0.061 Uiso 1 1 calc R A 1
C3 C 0.5183(3) -0.15913(19) 0.7133(3) 0.0395(13) Uani 1 1 d . . 1
C4 C 0.5485(3) -0.1108(2) 0.5982(4) 0.0459(14) Uani 1 1 d . B 1
H4 H 0.5398 -0.1366 0.5564 0.055 Uiso 1 1 calc R B 1
C5 C 0.5723(3) -0.0668(2) 0.5675(3) 0.0448(14) Uani 1 1 d . B 1
C6 C 0.5800(4) -0.0627(2) 0.4737(4) 0.0583(17) Uani 1 1 d . B 1
H6 H 0.5711 -0.0890 0.4333 0.070 Uiso 1 1 calc R B 1
C7 C 0.5998(4) -0.0214(2) 0.4426(4) 0.0615(18) Uani 1 1 d . B 1
H7 H 0.6060 -0.0193 0.3806 0.074 Uiso 1 1 calc R B 1
C8 C 0.6117(3) 0.0186(2) 0.5000(4) 0.0473(15) Uani 1 1 d . B 1
C9 C 0.6049(3) 0.0143(2) 0.5919(3) 0.0448(14) Uani 1 1 d . B 1
C10 C 0.5851(3) -0.0273(2) 0.6258(3) 0.0439(14) Uani 1 1 d . B 1
C11 C 0.6293(3) 0.0631(2) 0.4622(4) 0.0474(15) Uani 1 1 d . B 1
H11 H 0.6346 0.0636 0.3997 0.057 Uiso 1 1 calc R B 1
C12 C 0.6594(4) 0.1374(2) 0.4631(5) 0.029(2) Uiso 0.576(7) 1 d PG B 1
C13 C 0.7028(5) 0.1337(2) 0.3976(6) 0.043(3) Uiso 0.576(7) 1 d PG B 1
H13 H 0.7184 0.1039 0.3810 0.051 Uiso 0.576(7) 1 calc PR B 1
C14 C 0.7233(7) 0.1736(3) 0.3562(7) 0.038(3) Uani 0.576(7) 1 d PGD B 1
C15 C 0.7004(8) 0.2172(2) 0.3803(10) 0.033(3) Uani 0.576(7) 1 d PGD B 1
C16 C 0.6571(7) 0.2209(2) 0.4459(8) 0.034(2) Uani 0.576(7) 1 d PG B 1
H16 H 0.6415 0.2506 0.4624 0.040 Uiso 0.576(7) 1 calc PR B 1
C17 C 0.6366(5) 0.1809(3) 0.4872(5) 0.030(2) Uiso 0.576(7) 1 d PG B 1
C18 C 0.5913(3) 0.2245(2) 0.6154(4) 0.0545(16) Uani 1 1 d . B 1
H18 H 0.6217 0.2509 0.6110 0.065 Uiso 1 1 calc R B 1
C19 C 0.5441(3) 0.22342(19) 0.6828(4) 0.0473(14) Uani 1 1 d . B 1
C20 C 0.5078(12) 0.1836(8) 0.7022(15) 0.056(5) Uani 0.576(7) 1 d P . 1
C21 C 0.5355(9) 0.2651(4) 0.7324(12) 0.070(4) Uani 0.576(7) 1 d P . 1
H21 H 0.5709 0.2901 0.7422 0.084 Uiso 0.576(7) 1 calc PR B 1
C22 C 0.5569(4) -0.2874(2) 0.5942(5) 0.074(2) Uiso 1 1 d . C 1
H22A H 0.6103 -0.2768 0.6090 0.089 Uiso 1 1 calc R C 1
H22B H 0.5267 -0.2662 0.5463 0.089 Uiso 1 1 calc R C 1
C23 C 0.5514(5) -0.3359(3) 0.5581(6) 0.104(3) Uiso 1 1 d . C 1
H23A H 0.5804 -0.3567 0.6076 0.125 Uiso 1 1 calc R C 1
H23B H 0.5754 -0.3374 0.5045 0.125 Uiso 1 1 calc R C 1
C24 C 0.4719(5) -0.3535(3) 0.5273(7) 0.109(3) Uiso 1 1 d . C 1
H24A H 0.4447 -0.3347 0.4733 0.131 Uiso 1 1 calc R C 1
H24B H 0.4463 -0.3486 0.5787 0.131 Uiso 1 1 calc R C 1
C25 C 0.4650(9) -0.4074(5) 0.4984(11) 0.192(6) Uiso 1 1 d . C 1
H25A H 0.4941 -0.4271 0.5498 0.230 Uiso 1 1 calc R C 1
H25B H 0.4113 -0.4176 0.4830 0.230 Uiso 1 1 calc R C 1
C26 C 0.4972(14) -0.4106(8) 0.4147(17) 0.293(11) Uiso 1 1 d . C 1
H26A H 0.5480 -0.3958 0.4305 0.352 Uiso 1 1 calc R C 1
H26B H 0.4647 -0.3920 0.3640 0.352 Uiso 1 1 calc R C 1
C27 C 0.506(3) -0.4638(14) 0.373(3) 0.55(3) Uiso 1 1 d . C 1
H27A H 0.5267 -0.4615 0.3178 0.829 Uiso 1 1 calc R C 1
H27B H 0.4563 -0.4789 0.3563 0.829 Uiso 1 1 calc R C 1
H27C H 0.5405 -0.4824 0.4212 0.829 Uiso 1 1 calc R C 1
C28 C 0.7841(9) 0.1321(5) 0.2631(9) 0.097(4) Uiso 0.576(7) 1 d PD B 1
H28A H 0.7368 0.1170 0.2277 0.116 Uiso 0.576(7) 1 calc PR B 1
H28B H 0.8103 0.1112 0.3143 0.116 Uiso 0.576(7) 1 calc PR B 1
C29 C 0.8360(8) 0.1458(7) 0.1990(10) 0.145(6) Uiso 0.576(7) 1 d PD B 1
H29A H 0.8541 0.1174 0.1730 0.174 Uiso 0.576(7) 1 calc PR B 1
H29B H 0.8808 0.1628 0.2356 0.174 Uiso 0.576(7) 1 calc PR B 1
C30 C 0.7921(11) 0.1772(5) 0.1179(9) 0.127(5) Uiso 0.576(7) 1 d PD B 1
H30A H 0.8244 0.2037 0.1086 0.153 Uiso 0.576(7) 1 calc PR B 1
H30B H 0.7459 0.1898 0.1333 0.153 Uiso 0.576(7) 1 calc PR B 1
C31 C 0.770(3) 0.1474(13) 0.0268(17) 0.95(11) Uiso 0.576(7) 1 d PD B 1
H31A H 0.8156 0.1324 0.0148 1.145 Uiso 0.576(7) 1 calc PR B 1
H31B H 0.7339 0.1226 0.0342 1.145 Uiso 0.576(7) 1 calc PR B 1
C32 C 0.7327(18) 0.1792(15) -0.0565(12) 0.38(3) Uiso 0.576(7) 1 d PD B 1
H32A H 0.7204 0.1606 -0.1148 0.459 Uiso 0.576(7) 1 calc PR B 1
H32B H 0.7686 0.2041 -0.0636 0.459 Uiso 0.576(7) 1 calc PR B 1
C33 C 0.6593(16) 0.2013(10) -0.040(2) 0.206(10) Uiso 0.576(7) 1 d PD B 1
H33A H 0.6293 0.2144 -0.0986 0.309 Uiso 0.576(7) 1 calc PR B 1
H33B H 0.6726 0.2262 0.0069 0.309 Uiso 0.576(7) 1 calc PR B 1
H33C H 0.6295 0.1774 -0.0173 0.309 Uiso 0.576(7) 1 calc PR B 1
C34 C 0.6864(5) 0.3047(3) 0.3542(7) 0.089(4) Uani 1 1 d D B 1
H34A H 0.7083 0.3138 0.4199 0.107 Uiso 1 1 calc R B 1
H34B H 0.6304 0.3071 0.3400 0.107 Uiso 1 1 calc R B 1
C35 C 0.7208(14) 0.3337(6) 0.2840(18) 0.073(6) Uani 0.576(7) 1 d PD B 1
H35A H 0.7769 0.3341 0.3042 0.087 Uiso 0.576(7) 1 calc PR B 1
H35B H 0.7056 0.3202 0.2204 0.087 Uiso 0.576(7) 1 calc PR B 1
C36 C 0.6879(10) 0.3841(5) 0.2853(11) 0.076(5) Uani 0.576(7) 1 d PD B 1
H36A H 0.7047 0.3974 0.3489 0.091 Uiso 0.576(7) 1 calc PR B 1
H36B H 0.6318 0.3828 0.2687 0.091 Uiso 0.576(7) 1 calc PR B 1
C37 C 0.7158(10) 0.4161(4) 0.2137(13) 0.100(6) Uani 0.576(7) 1 d PD B 1
H37A H 0.7719 0.4158 0.2272 0.120 Uiso 0.576(7) 1 calc PR B 1
H37B H 0.6955 0.4045 0.1493 0.120 Uiso 0.576(7) 1 calc PR B 1
C38 C 0.6871(10) 0.4669(5) 0.2226(15) 0.130(8) Uani 0.576(7) 1 d PD B 1
H38A H 0.7073 0.4784 0.2872 0.156 Uiso 0.576(7) 1 calc PR B 1
H38B H 0.6311 0.4672 0.2092 0.156 Uiso 0.576(7) 1 calc PR B 1
C39 C 0.7143(10) 0.4996(5) 0.1521(16) 0.146(9) Uani 0.576(7) 1 d PD B 1
H39A H 0.6956 0.5313 0.1573 0.218 Uiso 0.576(7) 1 calc PR B 1
H39B H 0.6943 0.4881 0.0883 0.218 Uiso 0.576(7) 1 calc PR B 1
H39C H 0.7698 0.4999 0.1665 0.218 Uiso 0.576(7) 1 calc PR B 1
N1 N 0.5386(2) -0.11591(16) 0.6824(3) 0.0417(11) Uani 1 1 d . B 1
N2 N 0.6379(2) 0.10149(17) 0.5074(3) 0.0442(12) Uani 1 1 d . B 1
N3 N 0.5909(2) 0.18637(16) 0.5586(3) 0.0454(12) Uani 1 1 d . B 1
O1 O 0.5772(3) -0.02922(14) 0.7143(2) 0.0562(11) Uani 1 1 d . B 1
H1 H 0.5650 -0.0564 0.7261 0.084 Uiso 1 1 calc R B 1
O2 O 0.6145(3) 0.05224(14) 0.6505(2) 0.0584(12) Uani 1 1 d . B 1
H2A H 0.6068 0.0768 0.6186 0.088 Uiso 1 1 calc R B 1
O3 O 0.7700(11) 0.1763(5) 0.2969(9) 0.067(4) Uani 0.576(7) 1 d PD B 1
O4 O 0.7126(7) 0.2565(5) 0.3320(13) 0.056(4) Uani 0.576(7) 1 d PD B 1
O5 O 0.5117(6) 0.1443(3) 0.6523(7) 0.081(3) Uani 0.576(7) 1 d P B 1
H5 H 0.5319 0.1505 0.6082 0.122 Uiso 0.576(7) 1 calc PR B 1
O6 O 0.5282(2) -0.28627(14) 0.6773(3) 0.0671(13) Uani 1 1 d . C 1
O7 O 0.5000 0.0659(2) 0.7500 0.089(2) Uani 1 2 d S D 1
C12B C 0.6572(7) 0.1495(3) 0.4721(7) 0.036(4) Uiso 0.424(7) 1 d PG B 2
C13B C 0.6978(7) 0.1485(4) 0.4035(8) 0.038(3) Uiso 0.424(7) 1 d PG B 2
H13B H 0.7150 0.1197 0.3847 0.046 Uiso 0.424(7) 1 calc PR B 2
C14B C 0.7132(10) 0.1898(5) 0.3623(11) 0.038(3) Uani 0.424(7) 1 d PGD B 2
C15B C 0.6880(12) 0.2321(4) 0.3898(14) 0.033(3) Uani 0.424(7) 1 d PGD B 2
C16B C 0.6474(10) 0.2330(3) 0.4584(13) 0.034(2) Uani 0.424(7) 1 d PG B 2
H16B H 0.6301 0.2619 0.4772 0.040 Uiso 0.424(7) 1 calc PR B 2
C17B C 0.6320(7) 0.1917(4) 0.4996(8) 0.035(4) Uiso 0.424(7) 1 d PG B 2
C20B C 0.5385(13) 0.1841(9) 0.735(2) 0.048(6) Uani 0.424(7) 1 d P . 2
C21B C 0.5011(11) 0.2629(7) 0.6959(12) 0.058(6) Uiso 0.424(7) 1 d P . 2
C28B C 0.7626(14) 0.1541(9) 0.2420(11) 0.097(4) Uiso 0.424(7) 1 d PD B 2
H28C H 0.7122 0.1391 0.2315 0.116 Uiso 0.424(7) 1 calc PR B 2
H28D H 0.7964 0.1343 0.2894 0.116 Uiso 0.424(7) 1 calc PR B 2
C29B C 0.7875(14) 0.1407(9) 0.1506(13) 0.145(6) Uiso 0.424(7) 1 d PD B 2
H29C H 0.7935 0.1065 0.1471 0.174 Uiso 0.424(7) 1 calc PR B 2
H29D H 0.8364 0.1557 0.1501 0.174 Uiso 0.424(7) 1 calc PR B 2
C30B C 0.7235(15) 0.1583(8) 0.0652(11) 0.127(5) Uiso 0.424(7) 1 d PD B 2
H30C H 0.7348 0.1484 0.0057 0.153 Uiso 0.424(7) 1 calc PR B 2
H30D H 0.6739 0.1450 0.0683 0.153 Uiso 0.424(7) 1 calc PR B 2
C31B C 0.721(4) 0.2127(9) 0.070(2) 0.95(11) Uiso 0.424(7) 1 d PD B 2
H31C H 0.7671 0.2245 0.1144 1.145 Uiso 0.424(7) 1 calc PR B 2
H31D H 0.6762 0.2226 0.0928 1.145 Uiso 0.424(7) 1 calc PR B 2
C32B C 0.716(5) 0.2327(10) -0.030(3) 0.38(3) Uiso 0.424(7) 1 d PD B 2
H32C H 0.7631 0.2493 -0.0310 0.459 Uiso 0.424(7) 1 calc PR B 2
H32D H 0.6730 0.2551 -0.0466 0.459 Uiso 0.424(7) 1 calc PR B 2
C33B C 0.703(3) 0.1911(14) -0.101(3) 0.206(10) Uiso 0.424(7) 1 d PD B 2
H33D H 0.7107 0.2018 -0.1606 0.309 Uiso 0.424(7) 1 calc PR B 2
H33E H 0.6508 0.1795 -0.1095 0.309 Uiso 0.424(7) 1 calc PR B 2
H33F H 0.7387 0.1660 -0.0760 0.309 Uiso 0.424(7) 1 calc PR B 2
C35B C 0.7023(15) 0.3495(8) 0.304(2) 0.070(9) Uani 0.424(7) 1 d PD B 2
C36B C 0.6706(16) 0.3972(7) 0.3343(18) 0.103(10) Uani 0.424(7) 1 d PD B 2
H36C H 0.6919 0.4024 0.4019 0.124 Uiso 0.424(7) 1 calc PR B 2
H36D H 0.6147 0.3954 0.3231 0.124 Uiso 0.424(7) 1 calc PR B 2
C37B C 0.6929(14) 0.4397(10) 0.277(2) 0.147(14) Uani 0.424(7) 1 d PD B 2
H37C H 0.6627 0.4390 0.2109 0.176 Uiso 0.424(7) 1 calc PR B 2
H37D H 0.7474 0.4384 0.2768 0.176 Uiso 0.424(7) 1 calc PR B 2
C38B C 0.675(3) 0.4855(7) 0.328(3) 0.23(2) Uani 0.424(7) 1 d PD B 2
H38C H 0.6203 0.4888 0.3282 0.275 Uiso 0.424(7) 1 calc PR B 2
H38D H 0.7071 0.4893 0.3923 0.275 Uiso 0.424(7) 1 calc PR B 2
C39B C 0.700(4) 0.517(2) 0.252(4) 0.35(3) Uiso 0.424(7) 1 d PD B 2
H39D H 0.6963 0.5500 0.2681 0.523 Uiso 0.424(7) 1 calc PR B 2
H39E H 0.6665 0.5109 0.1905 0.523 Uiso 0.424(7) 1 calc PR B 2
H39F H 0.7524 0.5096 0.2514 0.523 Uiso 0.424(7) 1 calc PR B 2
O3B O 0.7532(18) 0.1934(8) 0.295(2) 0.126(11) Uani 0.424(7) 1 d PD B 2
O4B O 0.7136(17) 0.2679(10) 0.3431(17) 0.116(14) Uani 0.424(7) 1 d PD B 2
O5B O 0.5748(6) 0.1440(3) 0.7209(7) 0.051(3) Uani 0.424(7) 1 d P B 2
H5B H 0.5528 0.1210 0.7376 0.076 Uiso 0.424(7) 1 calc PR B 2
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
C1 C2 1.371(8) . ?
C1 O6 1.374(7) . ?
C1 C1 1.407(12) 2_656 ?
C2 C3 1.409(8) . ?
C2 H2 0.9500 . ?
C3 C3 1.400(10) 2_656 ?
C3 N1 1.401(7) . ?
C4 N1 1.304(6) . ?
C4 C5 1.444(8) . ?
C4 H4 0.9500 . ?
C5 C10 1.407(7) . ?
C5 C6 1.428(7) . ?
C6 C7 1.349(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.413(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(7) . ?
C8 C11 1.458(8) . ?
C9 C10 1.374(8) . ?
C9 O2 1.374(6) . ?
C10 O1 1.349(6) . ?
C11 N2 1.276(7) . ?
C11 H11 0.9500 . ?
C12 N2 1.327(7) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 O3 1.359(8) . ?
C14 C15 1.3900 . ?
C15 O4 1.381(8) . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 N3 1.498(7) . ?
C18 N3 1.376(7) . ?
C18 C19 1.461(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(2) . ?
C19 C21B 1.41(2) . ?
C19 C21 1.430(14) . ?
C20 O5 1.36(2) . ?
C20 C20 1.50(5) 2_656 ?
C21 C21 1.50(3) 2_656 ?
C21 H21 0.9500 . ?
C22 O6 1.444(8) . ?
C22 C23 1.486(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.494(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.601(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.49(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.67(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.409(14) . ?
C28 C29 1.541(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.553(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.559(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.547(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.550(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O4 1.52(2) . ?
C34 C35 1.570(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.567(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.574(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.563(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.565(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O1 H1 0.8400 . ?
O2 H2A 0.8400 . ?
O5 H5 0.8400 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B O3B 1.366(10) . ?
C14B C15B 1.3900 . ?
C15B O4B 1.378(9) . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C20B O5B 1.37(3) . ?
C20B C20B 1.56(6) 2_656 ?
C21B C21B 1.60(4) 2_656 ?
C28B O3B 1.404(15) . ?
C28B C29B 1.571(13) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.575(13) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.563(13) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.563(13) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.566(13) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C35B C36B 1.59(2) . ?
C36B C37B 1.59(2) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.60(2) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.59(2) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
O5B H5B 0.8400 . ?
