#------------------------------------------------------------------------------
#$Date: 2017-12-13 15:26:39 +0200 (Wed, 13 Dec 2017) $
#$Revision: 204221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/84/1548452.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_1548452
loop_
_publ_author_name
'Li-Na Liu'
'Jian-Qiang Ran'
'Li-Jun Li'
'Yu Zhao'
'Masuo Goto'
'Susan L. Morris-Natschke'
'Kuo-Hsiung Lee'
'Bao-Yu Zhao'
'Cheng-Jian Tan'
_publ_section_title
;
 Ochrocephalamine A, a new quinolizidine alkaloid from Oxytropis
 ochrocephala Bunge
;
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              5047
_journal_page_last               5049
_journal_paper_doi               10.1016/j.tetlet.2016.10.009
_journal_volume                  57
_journal_year                    2016
_chemical_formula_sum            'C30 H54 N4 O8'
_chemical_formula_weight         598.77
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.6050(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.0528(3)
_cell_length_b                   8.3014(2)
_cell_length_c                   14.8105(4)
_cell_volume                     1572.01(7)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.745
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             652
_refine_ls_goodness_of_fit_ref   3.704
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4874
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1402
_cod_data_source_file            Tet-Lett-2016-57-5047-5049.cif
_cod_data_source_block           cu_hhd10_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1548452
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O15 O Uani 0.85240(10) 0.5677(2) 0.54550(10) 1.000 0.0198(6) . . . .
O15' O Uani 0.58290(10) 1.1873(2) 0.56670(10) 1.000 0.0202(6) . . . .
N1 N Uani 1.15670(10) 0.7450(2) 0.8049(2) 1.000 0.0163(6) . . . .
N1' N Uani 0.62410(10) 0.7947(3) 0.88490(10) 1.000 0.0174(6) . . . .
N16 N Uani 0.98060(10) 0.7475(2) 0.6068(2) 1.000 0.0174(6) . . . .
N16' N Uani 0.60220(10) 0.9634(2) 0.65530(10) 1.000 0.0175(6) . . . .
O1S O Uani 0.95660(10) 0.6341(2) 0.82670(10) 1.000 0.0246(6) . . . .
C2 C Uani 1.2193(2) 0.6071(3) 0.8484(2) 1.000 0.0211(6) . . . .
C2' C Uani 0.6084(2) 0.8865(3) 0.9660(2) 1.000 0.0209(6) . . . .
C3 C Uani 1.2007(2) 0.4584(3) 0.7879(2) 1.000 0.0218(8) . . . .
C3' C Uani 0.5915(2) 1.0640(3) 0.9452(2) 1.000 0.0225(6) . . . .
C4 C Uani 1.2238(2) 0.4916(3) 0.6926(2) 1.000 0.0197(6) . . . .
C4' C Uani 0.4964(2) 1.0874(3) 0.8663(2) 1.000 0.0209(6) . . . .
C5 C Uani 1.1663(2) 0.6428(3) 0.6495(2) 1.000 0.0175(6) . . . .
C5' C Uani 0.5085(2) 0.9868(3) 0.7828(2) 1.000 0.0180(6) . . . .
C6 C Uani 1.1864(2) 0.7826(3) 0.7168(2) 1.000 0.0159(6) . . . .
C6' C Uani 0.5321(2) 0.8108(3) 0.8080(2) 1.000 0.0164(6) . . . .
C7 C Uani 1.1287(2) 0.9310(3) 0.6714(2) 1.000 0.0187(6) . . . .
C7' C Uani 0.5476(2) 0.7154(3) 0.7231(2) 1.000 0.0175(6) . . . .
C8 C Uani 1.1485(2) 1.0731(3) 0.7371(2) 1.000 0.0226(8) . . . .
C8' C Uani 0.5711(2) 0.5386(3) 0.7485(2) 1.000 0.0201(6) . . . .
C9 C Uani 1.1188(2) 1.0325(3) 0.8284(2) 1.000 0.0254(8) . . . .
C9' C Uani 0.6639(2) 0.5242(3) 0.8317(2) 1.000 0.0219(6) . . . .
C10 C Uani 1.1775(2) 0.8831(3) 0.8702(2) 1.000 0.0235(6) . . . .
C10' C Uani 0.6439(2) 0.6248(3) 0.9106(2) 1.000 0.0228(6) . . . .
C11 C Uani 1.0132(2) 0.8992(3) 0.6360(2) 1.000 0.0176(6) . . . .
C11' C Uani 0.6304(2) 0.7932(3) 0.6752(2) 1.000 0.0156(6) . . . .
C12 C Uani 0.9413(2) 1.0207(3) 0.6268(2) 1.000 0.0210(8) . . . .
C12' C Uani 0.6399(2) 0.6981(3) 0.5898(2) 1.000 0.0168(6) . . . .
C13 C Uani 0.8352(2) 0.9890(3) 0.5884(2) 1.000 0.0205(6) . . . .
C13' C Uani 0.6878(2) 0.7957(3) 0.5208(2) 1.000 0.0178(6) . . . .
C14 C Uani 0.8011(2) 0.8407(3) 0.5595(2) 1.000 0.0181(6) . . . .
C14' C Uani 0.6186(2) 0.9424(3) 0.4944(2) 1.000 0.0177(6) . . . .
C15 C Uani 0.8756(2) 0.7102(3) 0.5684(2) 1.000 0.0156(6) . . . .
C15' C Uani 0.6002(2) 1.0394(3) 0.5753(2) 1.000 0.0174(6) . . . .
C17 C Uani 1.0504(2) 0.6050(3) 0.6190(2) 1.000 0.0185(6) . . . .
C17' C Uani 0.5916(2) 1.0585(3) 0.7352(2) 1.000 0.0183(6) . . . .
O2S O Uani 0.83880(10) 0.8708(2) 0.88910(10) 1.000 0.0253(6) . . . .
O3S O Uani 0.32690(10) 0.8811(2) 0.55250(10) 1.000 0.0269(6) . . . .
O4S O Uani 0.15380(10) 0.6843(2) 0.1447(2) 1.000 0.0330(6) . . . .
O5S O Uani 0.8684(2) 0.3826(3) 0.7093(2) 1.000 0.0357(6) . . . .
O6S O Uani -0.0040(3) 0.3776(4) 0.9540(2) 1.000 0.0735(12) . . . .
H(2'1) H Uiso 0.67040 0.87280 1.01630 1.000 0.0260 . . . .
H(2'2) H Uiso 0.54700 0.84280 0.98760 1.000 0.0260 . . . .
H2A H Uiso 1.20060 0.58340 0.90860 1.000 0.0260 . . . .
H2B H Uiso 1.29450 0.63570 0.85990 1.000 0.0260 . . . .
H(3'1) H Uiso 0.65460 1.11020 0.92740 1.000 0.0270 . . . .
H3A H Uiso 1.12710 0.42360 0.78140 1.000 0.0260 . . . .
H3B H Uiso 1.24620 0.36990 0.81750 1.000 0.0260 . . . .
H(3'2) H Uiso 0.57990 1.12100 1.00090 1.000 0.0270 . . . .
H4A H Uiso 1.20170 0.39790 0.65200 1.000 0.0240 . . . .
H4B H Uiso 1.30000 0.50630 0.69780 1.000 0.0240 . . . .
H5 H Uiso 1.19450 0.67210 0.59370 1.000 0.0210 . . . .
H5' H Uiso 0.44020 0.99030 0.73780 1.000 0.0210 . . . .
H(4'1) H Uiso 0.43200 1.05470 0.88720 1.000 0.0250 . . . .
H6 H Uiso 1.26300 0.80640 0.72950 1.000 0.0190 . . . .
H6' H Uiso 0.47010 0.76470 0.82900 1.000 0.0200 . . . .
H(4'2) H Uiso 0.48980 1.20260 0.84890 1.000 0.0250 . . . .
H7 H Uiso 1.15970 0.95850 0.61680 1.000 0.0220 . . . .
H7' H Uiso 0.47950 0.71800 0.67790 1.000 0.0210 . . . .
H(9'1) H Uiso 0.67320 0.41020 0.85110 1.000 0.0270 . . . .
H(9'2) H Uiso 0.72900 0.56080 0.81340 1.000 0.0270 . . . .
H8A H Uiso 1.22340 1.10290 0.74790 1.000 0.0270 . . . .
H8B H Uiso 1.10710 1.16680 0.70900 1.000 0.0270 . . . .
H(8'1) H Uiso 0.58820 0.48090 0.69490 1.000 0.0240 . . . .
H9A H Uiso 1.04250 1.01310 0.81870 1.000 0.0300 . . . .
H9B H Uiso 1.13610 1.12440 0.87140 1.000 0.0300 . . . .
H(8'2) H Uiso 0.50830 0.48750 0.76400 1.000 0.0240 . . . .
H10A H Uiso 1.25350 0.90580 0.88490 1.000 0.0280 . . . .
H10B H Uiso 1.15520 0.85480 0.92820 1.000 0.0280 . . . .
H10C H Uiso 0.58280 0.58070 0.93250 1.000 0.0270 . . . .
H10D H Uiso 0.70530 0.61800 0.96210 1.000 0.0270 . . . .
H11' H Uiso 0.69950 0.78990 0.71900 1.000 0.0190 . . . .
H12 H Uiso 0.96270 1.12660 0.64630 1.000 0.0250 . . . .
H12A H Uiso 0.56960 0.66050 0.55890 1.000 0.0200 . . . .
H12B H Uiso 0.68370 0.60180 0.60860 1.000 0.0200 . . . .
H13 H Uiso 0.78620 1.07490 0.58280 1.000 0.0250 . . . .
H13' H Uiso 0.68550 0.72860 0.46440 1.000 0.0210 . . . .
H14A H Uiso 0.65140 1.01270 0.45420 1.000 0.0210 . . . .
H14B H Uiso 0.55030 0.90640 0.45830 1.000 0.0210 . . . .
H17A H Uiso 1.03990 0.54560 0.55980 1.000 0.0220 . . . .
H17B H Uiso 1.02930 0.53280 0.66520 1.000 0.0220 . . . .
H17C H Uiso 0.57180 1.17020 0.71560 1.000 0.0220 . . . .
H17D H Uiso 0.65950 1.06220 0.77910 1.000 0.0220 . . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 109.32(19) . . . yes
C2 N1 C10 107.5(2) . . . yes
C6 N1 C10 111.56(18) . . . yes
C2' N1' C6' 110.82(19) . . . yes
C2' N1' C10' 109.37(18) . . . yes
C6' N1' C10' 111.0(2) . . . yes
C11 N16 C15 122.98(19) . . . yes
C11 N16 C17 123.4(2) . . . yes
C15 N16 C17 113.46(19) . . . yes
C11' N16' C15' 126.04(19) . . . yes
C11' N16' C17' 114.76(18) . . . yes
C15' N16' C17' 118.50(19) . . . yes
N1 C2 C3 111.4(2) . . . yes
N1' C2' C3' 112.1(2) . . . yes
C2 C3 C4 111.2(2) . . . no
C2' C3' C4' 109.9(2) . . . no
C3 C4 C5 111.2(2) . . . no
C3' C4' C5' 110.3(2) . . . no
C4 C5 C6 110.3(2) . . . no
C4 C5 C17 109.2(2) . . . no
C6 C5 C17 112.5(2) . . . no
C4' C5' C6' 112.0(2) . . . no
C4' C5' C17' 111.1(2) . . . no
C6' C5' C17' 111.1(2) . . . no
N1 C6 C5 112.3(2) . . . yes
N1 C6 C7 111.6(2) . . . yes
C5 C6 C7 108.8(2) . . . no
N1' C6' C5' 111.5(2) . . . yes
N1' C6' C7' 111.3(2) . . . yes
C5' C6' C7' 110.4(2) . . . no
C6 C7 C8 109.8(2) . . . no
C6 C7 C11 112.3(2) . . . no
C8 C7 C11 112.7(2) . . . no
C6' C7' C8' 110.3(2) . . . no
C6' C7' C11' 112.3(2) . . . no
C8' C7' C11' 112.9(2) . . . no
C7 C8 C9 111.0(2) . . . no
C7' C8' C9' 110.8(2) . . . no
C8 C9 C10 110.2(2) . . . no
C8' C9' C10' 110.2(2) . . . no
N1 C10 C9 110.6(2) . . . yes
N1' C10' C9' 112.4(2) . . . yes
N16 C11 C7 119.5(2) . . . yes
N16 C11 C12 118.9(2) . . . yes
C7 C11 C12 121.4(2) . . . no
N16' C11' C7' 108.8(2) . . . yes
N16' C11' C12' 113.0(2) . . . yes
C7' C11' C12' 110.3(2) . . . no
C11 C12 C13 120.1(2) . . . no
C11' C12' C13' 113.2(2) . . . no
C12 C13 C14 122.2(2) . . . no
C12' C13' C14 112.0(2) . . . no
C12' C13' C14' 107.1(2) . . . no
C14 C13' C14' 112.5(2) . . . no
C13 C14 C13' 125.3(2) . . . no
C13 C14 C15 118.9(2) . . . no
C13' C14 C15 115.9(2) . . . no
C13' C14' C15' 114.0(2) . . . no
O15 C15 N16 118.7(2) . . . yes
O15 C15 C14 124.3(2) . . . yes
N16 C15 C14 117.0(2) . . . yes
O15' C15' N16' 121.6(2) . . . yes
O15' C15' C14' 120.0(2) . . . yes
N16' C15' C14' 118.4(2) . . . yes
N16 C17 C5 114.9(2) . . . yes
N16' C17' C5' 110.9(2) . . . yes
N1 C2 H2A 109.00 . . . no
N1 C2 H2B 109.00 . . . no
C3 C2 H2A 109.00 . . . no
C3 C2 H2B 109.00 . . . no
H2A C2 H2B 108.00 . . . no
N1' C2' H(2'1) 109.00 . . . no
N1' C2' H(2'2) 109.00 . . . no
C3' C2' H(2'1) 109.00 . . . no
C3' C2' H(2'2) 109.00 . . . no
H(2'1) C2' H(2'2) 108.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C4 C3 H3A 109.00 . . . no
C4 C3 H3B 109.00 . . . no
H3A C3 H3B 108.00 . . . no
C2' C3' H(3'1) 110.00 . . . no
C2' C3' H(3'2) 110.00 . . . no
C4' C3' H(3'1) 110.00 . . . no
C4' C3' H(3'2) 110.00 . . . no
H(3'1) C3' H(3'2) 108.00 . . . no
C3 C4 H4A 109.00 . . . no
C3 C4 H4B 109.00 . . . no
C5 C4 H4A 109.00 . . . no
C5 C4 H4B 109.00 . . . no
H4A C4 H4B 108.00 . . . no
C3' C4' H(4'1) 110.00 . . . no
C3' C4' H(4'2) 110.00 . . . no
C5' C4' H(4'1) 110.00 . . . no
C5' C4' H(4'2) 110.00 . . . no
H(4'1) C4' H(4'2) 108.00 . . . no
C4 C5 H5 108.00 . . . no
C6 C5 H5 108.00 . . . no
C17 C5 H5 108.00 . . . no
C4' C5' H5' 107.00 . . . no
C6' C5' H5' 107.00 . . . no
C17' C5' H5' 108.00 . . . no
N1 C6 H6 108.00 . . . no
C5 C6 H6 108.00 . . . no
C7 C6 H6 108.00 . . . no
N1' C6' H6' 108.00 . . . no
C5' C6' H6' 108.00 . . . no
C7' C6' H6' 108.00 . . . no
C6 C7 H7 107.00 . . . no
C8 C7 H7 107.00 . . . no
C11 C7 H7 107.00 . . . no
C6' C7' H7' 107.00 . . . no
C8' C7' H7' 107.00 . . . no
C11' C7' H7' 107.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C9 C8 H8A 109.00 . . . no
C9 C8 H8B 109.00 . . . no
H8A C8 H8B 108.00 . . . no
C7' C8' H(8'1) 109.00 . . . no
C7' C8' H(8'2) 109.00 . . . no
C9' C8' H(8'1) 110.00 . . . no
C9' C8' H(8'2) 110.00 . . . no
H(8'1) C8' H(8'2) 108.00 . . . no
C8 C9 H9A 110.00 . . . no
C8 C9 H9B 110.00 . . . no
C10 C9 H9A 110.00 . . . no
C10 C9 H9B 110.00 . . . no
H9A C9 H9B 108.00 . . . no
C8' C9' H(9'1) 110.00 . . . no
C8' C9' H(9'2) 110.00 . . . no
C10' C9' H(9'1) 110.00 . . . no
C10' C9' H(9'2) 110.00 . . . no
H(9'1) C9' H(9'2) 108.00 . . . no
N1 C10 H10A 109.00 . . . no
N1 C10 H10B 110.00 . . . no
C9 C10 H10A 110.00 . . . no
C9 C10 H10B 110.00 . . . no
H10A C10 H10B 108.00 . . . no
N1' C10' H10C 109.00 . . . no
N1' C10' H10D 109.00 . . . no
C9' C10' H10C 109.00 . . . no
C9' C10' H10D 109.00 . . . no
H10C C10' H10D 108.00 . . . no
N16' C11' H11' 108.00 . . . no
C7' C11' H11' 108.00 . . . no
C12' C11' H11' 108.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C11' C12' H12A 109.00 . . . no
C11' C12' H12B 109.00 . . . no
C13' C12' H12A 109.00 . . . no
C13' C12' H12B 109.00 . . . no
H12A C12' H12B 108.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C12' C13' H13' 108.00 . . . no
C14 C13' H13' 108.00 . . . no
C14' C13' H13' 108.00 . . . no
C13' C14' H14A 109.00 . . . no
C13' C14' H14B 109.00 . . . no
C15' C14' H14A 109.00 . . . no
C15' C14' H14B 109.00 . . . no
H14A C14' H14B 108.00 . . . no
N16 C17 H17A 108.00 . . . no
N16 C17 H17B 109.00 . . . no
C5 C17 H17A 109.00 . . . no
C5 C17 H17B 109.00 . . . no
H17A C17 H17B 108.00 . . . no
N16' C17' H17C 109.00 . . . no
N16' C17' H17D 109.00 . . . no
C5' C17' H17C 109.00 . . . no
C5' C17' H17D 110.00 . . . no
H17C C17' H17D 108.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O15 C15 1.251(3) . . yes
O15' C15' 1.250(3) . . yes
N1 C2 1.477(3) . . yes
N1 C6 1.468(4) . . yes
N1 C10 1.489(3) . . yes
N1' C2' 1.471(3) . . yes
N1' C6' 1.486(3) . . yes
N1' C10' 1.470(3) . . yes
N16 C11 1.371(3) . . yes
N16 C15 1.409(3) . . yes
N16 C17 1.482(3) . . yes
N16' C11' 1.475(3) . . yes
N16' C15' 1.338(3) . . yes
N16' C17' 1.452(3) . . yes
C2 C3 1.516(4) . . no
C2' C3' 1.512(4) . . no
C3 C4 1.527(4) . . no
C3' C4' 1.536(4) . . no
C4 C5 1.534(4) . . no
C4' C5' 1.527(4) . . no
C5 C6 1.518(4) . . no
C5 C17 1.522(4) . . no
C5' C6' 1.524(4) . . no
C5' C17' 1.528(4) . . no
C6 C7 1.528(4) . . no
C6' C7' 1.534(4) . . no
C7 C8 1.518(4) . . no
C7 C11 1.516(4) . . no
C7' C8' 1.531(4) . . no
C7' C11' 1.548(4) . . no
C8 C9 1.518(4) . . no
C8' C9' 1.549(4) . . no
C9 C10 1.522(4) . . no
C9' C10' 1.501(4) . . no
C11 C12 1.366(4) . . no
C11' C12' 1.517(4) . . no
C12 C13 1.412(4) . . no
C12' C13' 1.533(4) . . no
C13 C14 1.349(4) . . no
C13' C14 1.521(4) . . no
C13' C14' 1.520(4) . . no
C14 C15 1.444(4) . . no
C14' C15' 1.503(4) . . no
C2 H2A 0.9900 . . no
C2 H2B 0.9900 . . no
C2' H(2'1) 0.9900 . . no
C2' H(2'2) 0.9900 . . no
C3 H3A 0.9900 . . no
C3 H3B 0.9900 . . no
C3' H(3'1) 0.9900 . . no
C3' H(3'2) 0.9900 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
C4' H(4'1) 0.9900 . . no
C4' H(4'2) 0.9900 . . no
C5 H5 1.0000 . . no
C5' H5' 1.0000 . . no
C6 H6 1.0000 . . no
C6' H6' 1.0000 . . no
C7 H7 1.0000 . . no
C7' H7' 1.0000 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C8' H(8'1) 0.9900 . . no
C8' H(8'2) 0.9900 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C9' H(9'1) 0.9900 . . no
C9' H(9'2) 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C10' H10C 0.9900 . . no
C10' H10D 0.9900 . . no
C11' H11' 1.0000 . . no
C12 H12 0.9500 . . no
C12' H12A 0.9900 . . no
C12' H12B 0.9900 . . no
C13 H13 0.9500 . . no
C13' H13' 1.0000 . . no
C14' H14A 0.9900 . . no
C14' H14B 0.9900 . . no
C17 H17A 0.9900 . . no
C17 H17B 0.9900 . . no
C17' H17C 0.9900 . . no
C17' H17D 0.9900 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 O15 1.0000 2.5400 3.462(3) 152.00 2_756 yes
C12' H12A O15' 0.9900 2.4500 3.336(3) 149.00 2_646 yes
C12' H12B O15 0.9900 2.5700 3.167(3) 118.00 . yes
C14' H14B O15' 0.9900 2.4900 3.356(3) 146.00 2_646 yes
C17' H17C O15' 0.9900 2.2400 2.696(3) 106.00 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -60.5(3) . . . . no
C10 N1 C2 C3 178.3(2) . . . . no
C2 N1 C6 C5 60.9(3) . . . . no
C2 N1 C6 C7 -176.6(2) . . . . no
C10 N1 C6 C5 179.7(2) . . . . no
C10 N1 C6 C7 -57.8(3) . . . . no
C2 N1 C10 C9 177.7(2) . . . . no
C6 N1 C10 C9 57.9(3) . . . . no
C6' N1' C2' C3' -59.5(3) . . . . no
C10' N1' C2' C3' 177.9(2) . . . . no
C2' N1' C6' C5' 56.4(3) . . . . no
C2' N1' C6' C7' -179.9(2) . . . . no
C10' N1' C6' C5' 178.1(2) . . . . no
C10' N1' C6' C7' -58.2(2) . . . . no
C2' N1' C10' C9' -178.3(2) . . . . no
C6' N1' C10' C9' 59.2(3) . . . . no
C15 N16 C11 C7 -176.5(3) . . . . no
C15 N16 C11 C12 -0.7(4) . . . . no
C17 N16 C11 C7 8.4(4) . . . . no
C17 N16 C11 C12 -175.9(3) . . . . no
C11 N16 C15 O15 -178.4(3) . . . . no
C11 N16 C15 C14 0.6(4) . . . . no
C17 N16 C15 O15 -2.8(4) . . . . no
C17 N16 C15 C14 176.2(2) . . . . no
C11 N16 C17 C5 -11.4(4) . . . . no
C15 N16 C17 C5 173.0(2) . . . . no
C15' N16' C11' C7' -133.0(2) . . . . no
C15' N16' C11' C12' -10.2(3) . . . . no
C17' N16' C11' C7' 56.8(3) . . . . no
C17' N16' C11' C12' 179.6(2) . . . . no
C11' N16' C15' O15' -174.5(2) . . . . no
C11' N16' C15' C14' 5.9(3) . . . . no
C17' N16' C15' O15' -4.6(3) . . . . no
C17' N16' C15' C14' 175.8(2) . . . . no
C11' N16' C17' C5' -58.5(3) . . . . no
C15' N16' C17' C5' 130.5(2) . . . . no
N1 C2 C3 C4 56.4(3) . . . . no
N1' C2' C3' C4' 58.1(3) . . . . no
C2 C3 C4 C5 -51.3(3) . . . . no
C2' C3' C4' C5' -53.8(3) . . . . no
C3 C4 C5 C6 50.7(3) . . . . no
C3 C4 C5 C17 -73.4(3) . . . . no
C3' C4' C5' C6' 52.4(3) . . . . no
C3' C4' C5' C17' -72.4(3) . . . . no
C4 C5 C6 N1 -56.3(3) . . . . no
C4 C5 C6 C7 179.6(2) . . . . no
C17 C5 C6 N1 65.8(3) . . . . no
C17 C5 C6 C7 -58.2(3) . . . . no
C4 C5 C17 N16 159.6(2) . . . . no
C6 C5 C17 N16 36.8(3) . . . . no
C4' C5' C6' N1' -53.8(3) . . . . no
C4' C5' C6' C7' -177.9(2) . . . . no
C17' C5' C6' N1' 71.0(3) . . . . no
C17' C5' C6' C7' -53.1(3) . . . . no
C4' C5' C17' N16' -179.5(2) . . . . no
C6' C5' C17' N16' 55.2(3) . . . . no
N1 C6 C7 C8 56.1(3) . . . . no
N1 C6 C7 C11 -70.2(3) . . . . no
C5 C6 C7 C8 -179.4(2) . . . . no
C5 C6 C7 C11 54.3(3) . . . . no
N1' C6' C7' C8' 55.8(3) . . . . no
N1' C6' C7' C11' -71.1(3) . . . . no
C5' C6' C7' C8' -179.9(2) . . . . no
C5' C6' C7' C11' 53.3(3) . . . . no
C6 C7 C8 C9 -55.2(3) . . . . no
C11 C7 C8 C9 70.8(3) . . . . no
C6 C7 C11 N16 -30.3(4) . . . . no
C6 C7 C11 C12 154.0(3) . . . . no
C8 C7 C11 N16 -155.0(3) . . . . no
C8 C7 C11 C12 29.3(4) . . . . no
C6' C7' C8' C9' -53.3(3) . . . . no
C11' C7' C8' C9' 73.3(3) . . . . no
C6' C7' C11' N16' -53.4(3) . . . . no
C6' C7' C11' C12' -177.9(2) . . . . no
C8' C7' C11' N16' -178.9(2) . . . . no
C8' C7' C11' C12' 56.7(3) . . . . no
C7 C8 C9 C10 56.1(3) . . . . no
C7' C8' C9' C10' 53.4(3) . . . . no
C8 C9 C10 N1 -56.6(3) . . . . no
C8' C9' C10' N1' -56.4(3) . . . . no
N16 C11 C12 C13 0.5(4) . . . . no
C7 C11 C12 C13 176.2(3) . . . . no
N16' C11' C12' C13' 37.1(3) . . . . no
C7' C11' C12' C13' 159.1(2) . . . . no
C11 C12 C13 C14 -0.2(4) . . . . no
C11' C12' C13' C14 65.5(3) . . . . no
C11' C12' C13' C14' -58.3(3) . . . . no
C12 C13 C14 C13' 177.6(3) . . . . no
C12 C13 C14 C15 0.2(4) . . . . no
C12' C13' C14 C13 -105.9(3) . . . . no
C12' C13' C14 C15 71.6(3) . . . . no
C14' C13' C14 C13 14.8(4) . . . . no
C14' C13' C14 C15 -167.7(2) . . . . no
C12' C13' C14' C15' 53.5(3) . . . . no
C14 C13' C14' C15' -70.0(3) . . . . no
C13 C14 C15 O15 178.6(3) . . . . no
C13 C14 C15 N16 -0.4(4) . . . . no
C13' C14 C15 O15 1.0(4) . . . . no
C13' C14 C15 N16 -178.0(2) . . . . no
C13' C14' C15' O15' 151.6(2) . . . . no
C13' C14' C15' N16' -28.9(3) . . . . no
