#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104632.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_7104632
loop_
_publ_author_name
'Hu, Yimin'
'Ouyang, Ying'
'Qu, Yuan'
'Hu, Qiong'
'Yao, Hao'
_publ_section_title
;
 Rapid construction of five contiguous stereocenters in a multi-cascade
 reaction.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4575
_journal_page_last               4577
_journal_paper_doi               10.1039/b900770a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C31 H31 N O3'
_chemical_formula_sum            'C31 H31 N O3'
_chemical_formula_weight         465.57
_chemical_melting_point          398
_chemical_name_common            Ethyl
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.212(2)
_cell_angle_beta                 114.341(3)
_cell_angle_gamma                98.914(1)
_cell_formula_units_Z            2
_cell_length_a                   10.4744(12)
_cell_length_b                   11.3260(18)
_cell_length_c                   12.1119(14)
_cell_measurement_reflns_used    4104
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.11
_cell_volume                     1239.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9750
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+0.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                3754
_reflns_number_total             4799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900770a.txt
_cod_data_source_block           CCDC-715801
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 '398K' was changed to '398' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7104632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.2624(2) 0.80572(16) 0.20343(17) 0.0469(4) Uani 1 1 d . . .
H1 H -0.1643 0.8378 0.2603 0.056 Uiso 1 1 calc R . .
C2 C -0.3341(2) 0.87445(17) 0.12707(17) 0.0478(4) Uani 1 1 d . . .
H2 H -0.2845 0.9529 0.1331 0.057 Uiso 1 1 calc R . .
C3 C -0.47824(19) 0.82711(16) 0.04261(16) 0.0442(4) Uani 1 1 d . . .
H3 H -0.5265 0.8744 -0.0072 0.053 Uiso 1 1 calc R . .
C4 C -0.5516(2) 0.71098(17) 0.03094(18) 0.0485(4) Uani 1 1 d . . .
H4 H -0.6488 0.6782 -0.0280 0.058 Uiso 1 1 calc R . .
C5 C -0.4804(2) 0.64314(18) 0.10708(18) 0.0526(5) Uani 1 1 d . . .
H5 H -0.5304 0.5641 0.0990 0.063 Uiso 1 1 calc R . .
C6 C -0.3358(2) 0.68965(16) 0.19558(17) 0.0460(4) Uani 1 1 d . . .
C7 C -0.2670(2) 0.61211(16) 0.27976(18) 0.0457(4) Uani 1 1 d . . .
H7A H -0.2985 0.6194 0.3452 0.055 Uiso 1 1 calc R . .
H7B H -0.3025 0.5253 0.2298 0.055 Uiso 1 1 calc R . .
C8 C -0.01631(19) 0.73720(15) 0.46466(16) 0.0418(4) Uani 1 1 d . . .
H8 H -0.0548 0.8103 0.4723 0.050 Uiso 1 1 calc R . .
C9 C 0.0018(2) 0.68336(16) 0.57453(16) 0.0455(4) Uani 1 1 d . . .
H9A H -0.0828 0.6820 0.5890 0.055 Uiso 1 1 calc R . .
H9B H 0.0079 0.5981 0.5527 0.055 Uiso 1 1 calc R . .
C10 C 0.13734(19) 0.75919(16) 0.69533(17) 0.0444(4) Uani 1 1 d . . .
H10A H 0.1285 0.8429 0.7208 0.053 Uiso 1 1 calc R . .
H10B H 0.1465 0.7212 0.7625 0.053 Uiso 1 1 calc R . .
C11 C 0.2725(2) 0.76566(16) 0.67590(17) 0.0451(4) Uani 1 1 d . . .
H11A H 0.2818 0.6819 0.6513 0.054 Uiso 1 1 calc R . .
H11B H 0.3576 0.8117 0.7549 0.054 Uiso 1 1 calc R . .
C12 C 0.26495(19) 0.82936(16) 0.57398(16) 0.0414(4) Uani 1 1 d . . .
H12 H 0.2671 0.9164 0.6061 0.050 Uiso 1 1 calc R . .
C13 C 0.12379(19) 0.77141(16) 0.45371(16) 0.0417(4) Uani 1 1 d . . .
H13 H 0.1122 0.8295 0.4021 0.050 Uiso 1 1 calc R . .
C14 C 0.12521(19) 0.64855(16) 0.37652(17) 0.0440(4) Uani 1 1 d . . .
H14 H 0.1556 0.5960 0.4329 0.053 Uiso 1 1 calc R . .
C15 C -0.03452(19) 0.59233(15) 0.28544(16) 0.0405(4) Uani 1 1 d . . .
C16 C 0.23282(19) 0.66830(16) 0.32330(16) 0.0430(4) Uani 1 1 d . . .
H16 H 0.1922 0.7067 0.2551 0.052 Uiso 1 1 calc R . .
C17 C 0.25732(19) 0.54719(16) 0.26747(16) 0.0436(4) Uani 1 1 d . . .
C18 C 0.2137(2) 0.50241(17) 0.13917(18) 0.0476(4) Uani 1 1 d . . .
H18 H 0.1638 0.5452 0.0845 0.057 Uiso 1 1 calc R . .
C19 C 0.2436(2) 0.39461(16) 0.09156(17) 0.0482(4) Uani 1 1 d . . .
H19 H 0.2145 0.3661 0.0053 0.058 Uiso 1 1 calc R . .
C20 C 0.31533(19) 0.32969(17) 0.16988(17) 0.0469(4) Uani 1 1 d . . .
H20 H 0.3358 0.2577 0.1374 0.056 Uiso 1 1 calc R . .
C21 C 0.3571(2) 0.37134(16) 0.29714(17) 0.0452(4) Uani 1 1 d . . .
H21 H 0.4047 0.3267 0.3508 0.054 Uiso 1 1 calc R . .
C22 C 0.3286(2) 0.47944(17) 0.34570(18) 0.0470(4) Uani 1 1 d . . .
H22 H 0.3578 0.5071 0.4320 0.056 Uiso 1 1 calc R . .
C23 C 0.37562(19) 0.76019(15) 0.42600(15) 0.0385(4) Uani 1 1 d . . .
C24 C 0.39131(19) 0.83088(15) 0.54250(16) 0.0402(4) Uani 1 1 d . . .
C25 C 0.52836(19) 0.90740(15) 0.63173(17) 0.0426(4) Uani 1 1 d . . .
H25 H 0.5393 0.9547 0.7086 0.051 Uiso 1 1 calc R . .
C26 C 0.6485(2) 0.91504(15) 0.60936(16) 0.0436(4) Uani 1 1 d . . .
C27 C 0.6303(2) 0.84926(15) 0.49239(16) 0.0417(4) Uani 1 1 d . . .
H27 H 0.7088 0.8561 0.4744 0.050 Uiso 1 1 calc R . .
C28 C 0.4961(2) 0.77390(17) 0.40297(18) 0.0484(4) Uani 1 1 d . . .
H28 H 0.4855 0.7308 0.3247 0.058 Uiso 1 1 calc R . .
C29 C 0.7965(2) 0.98909(17) 0.70680(18) 0.0463(4) Uani 1 1 d . . .
C30 C 0.93672(19) 1.12804(16) 0.91361(16) 0.0429(4) Uani 1 1 d . . .
H30A H 0.9769 1.1949 0.8884 0.051 Uiso 1 1 calc R . .
H30B H 1.0044 1.0769 0.9358 0.051 Uiso 1 1 calc R . .
C31 C 0.9119(2) 1.17991(17) 1.02264(17) 0.0499(5) Uani 1 1 d . . .
H31A H 0.8467 1.2319 1.0002 0.075 Uiso 1 1 calc R . .
H31B H 1.0026 1.2286 1.0931 0.075 Uiso 1 1 calc R . .
H31C H 0.8701 1.1129 1.0455 0.075 Uiso 1 1 calc R . .
N1 N -0.10954(16) 0.64596(13) 0.33972(14) 0.0455(4) Uani 1 1 d . . .
O1 O -0.08883(13) 0.51326(11) 0.18300(12) 0.0468(3) Uani 1 1 d . . .
O2 O 0.90454(13) 0.99129(11) 0.69335(11) 0.0434(3) Uani 1 1 d . . .
O3 O 0.79724(13) 1.05334(11) 0.81143(12) 0.0478(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
C6 C1 C2 120.24(17) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 120.06(17) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.52(17) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.33(17) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.54(18) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.28(18) . . ?
C1 C6 C7 123.28(16) . . ?
C5 C6 C7 118.43(17) . . ?
N1 C7 C6 114.70(15) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 113.31(14) . . ?
N1 C8 C13 99.99(14) . . ?
C9 C8 C13 113.27(14) . . ?
N1 C8 H8 110.0 . . ?
C9 C8 H8 110.0 . . ?
C13 C8 H8 110.0 . . ?
C10 C9 C8 111.76(15) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 110.92(16) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.13(14) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C24 109.18(14) . . ?
C13 C12 C11 111.45(15) . . ?
C24 C12 C11 114.15(14) . . ?
C13 C12 H12 107.2 . . ?
C24 C12 H12 107.2 . . ?
C11 C12 H12 107.2 . . ?
C12 C13 C14 111.94(14) . . ?
C12 C13 C8 118.45(15) . . ?
C14 C13 C8 103.00(14) . . ?
C12 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C8 C13 H13 107.6 . . ?
C15 C14 C16 118.84(15) . . ?
C15 C14 C13 102.03(14) . . ?
C16 C14 C13 111.65(15) . . ?
C15 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C13 C14 H14 107.9 . . ?
O1 C15 N1 125.20(16) . . ?
O1 C15 C14 128.10(16) . . ?
N1 C15 C14 106.70(14) . . ?
C17 C16 C14 112.69(15) . . ?
C17 C16 C23 111.59(14) . . ?
C14 C16 C23 109.53(15) . . ?
C17 C16 H16 107.6 . . ?
C14 C16 H16 107.6 . . ?
C23 C16 H16 107.6 . . ?
C18 C17 C22 118.01(16) . . ?
C18 C17 C16 121.88(15) . . ?
C22 C17 C16 120.08(15) . . ?
C19 C18 C17 120.65(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.67(17) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.55(16) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.18(17) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.92(17) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C28 C23 C24 118.48(16) . . ?
C28 C23 C16 118.13(16) . . ?
C24 C23 C16 123.38(16) . . ?
C25 C24 C23 118.52(17) . . ?
C25 C24 C12 118.66(16) . . ?
C23 C24 C12 122.81(16) . . ?
C26 C25 C24 122.06(17) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 118.81(17) . . ?
C25 C26 C29 122.47(17) . . ?
C27 C26 C29 118.71(18) . . ?
C28 C27 C26 120.00(18) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 122.00(18) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
O2 C29 O3 123.33(17) . . ?
O2 C29 C26 124.15(18) . . ?
O3 C29 C26 112.51(17) . . ?
O3 C30 C31 107.13(14) . . ?
O3 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
O3 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 N1 C7 121.98(15) . . ?
C15 N1 C8 113.73(14) . . ?
C7 N1 C8 124.27(15) . . ?
C29 O3 C30 117.16(14) . . ?
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 C6 1.381(3) . ?
C1 C2 1.384(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.506(2) . ?
C7 N1 1.451(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.474(2) . ?
C8 C9 1.524(2) . ?
C8 C13 1.525(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.522(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.521(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.528(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.514(2) . ?
C12 C24 1.520(3) . ?
C12 H12 0.9800 . ?
C13 C14 1.524(2) . ?
C13 H13 0.9800 . ?
C14 C15 1.516(2) . ?
C14 C16 1.521(3) . ?
C14 H14 0.9800 . ?
C15 O1 1.222(2) . ?
C15 N1 1.355(2) . ?
C16 C17 1.515(2) . ?
C16 C23 1.532(2) . ?
C16 H16 0.9800 . ?
C17 C18 1.385(3) . ?
C17 C22 1.386(2) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.393(3) . ?
C23 C24 1.410(2) . ?
C24 C25 1.397(2) . ?
C25 C26 1.385(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(2) . ?
C26 C29 1.484(3) . ?
C27 C28 1.375(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O2 1.206(2) . ?
C29 O3 1.329(2) . ?
C30 O3 1.450(2) . ?
C30 C31 1.479(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
C2 C1 C6 C7 -176.98(18) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C4 C5 C6 C7 177.25(18) . . . . ?
C1 C6 C7 N1 -19.7(3) . . . . ?
C5 C6 C7 N1 161.21(17) . . . . ?
N1 C8 C9 C10 158.57(15) . . . . ?
C13 C8 C9 C10 45.6(2) . . . . ?
C8 C9 C10 C11 -57.86(19) . . . . ?
C9 C10 C11 C12 61.23(18) . . . . ?
C10 C11 C12 C13 -51.52(19) . . . . ?
C10 C11 C12 C24 -175.78(14) . . . . ?
C24 C12 C13 C14 48.89(19) . . . . ?
C11 C12 C13 C14 -78.13(19) . . . . ?
C24 C12 C13 C8 168.50(14) . . . . ?
C11 C12 C13 C8 41.5(2) . . . . ?
N1 C8 C13 C12 -159.71(14) . . . . ?
C9 C8 C13 C12 -38.8(2) . . . . ?
N1 C8 C13 C14 -35.57(15) . . . . ?
C9 C8 C13 C14 85.31(16) . . . . ?
C12 C13 C14 C15 164.57(15) . . . . ?
C8 C13 C14 C15 36.25(16) . . . . ?
C12 C13 C14 C16 -67.46(19) . . . . ?
C8 C13 C14 C16 164.21(14) . . . . ?
C16 C14 C15 O1 34.6(2) . . . . ?
C13 C14 C15 O1 157.84(17) . . . . ?
C16 C14 C15 N1 -145.98(15) . . . . ?
C13 C14 C15 N1 -22.75(17) . . . . ?
C15 C14 C16 C17 -72.45(18) . . . . ?
C13 C14 C16 C17 169.22(13) . . . . ?
C15 C14 C16 C23 162.70(13) . . . . ?
C13 C14 C16 C23 44.37(17) . . . . ?
C14 C16 C17 C18 113.33(19) . . . . ?
C23 C16 C17 C18 -122.95(18) . . . . ?
C14 C16 C17 C22 -68.4(2) . . . . ?
C23 C16 C17 C22 55.3(2) . . . . ?
C22 C17 C18 C19 -1.4(3) . . . . ?
C16 C17 C18 C19 176.91(17) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C18 C17 C22 C21 0.9(3) . . . . ?
C16 C17 C22 C21 -177.41(17) . . . . ?
C17 C16 C23 C28 43.5(2) . . . . ?
C14 C16 C23 C28 169.02(14) . . . . ?
C17 C16 C23 C24 -136.16(16) . . . . ?
C14 C16 C23 C24 -10.7(2) . . . . ?
C28 C23 C24 C25 -2.7(2) . . . . ?
C16 C23 C24 C25 176.97(14) . . . . ?
C28 C23 C24 C12 175.99(15) . . . . ?
C16 C23 C24 C12 -4.3(2) . . . . ?
C13 C12 C24 C25 163.96(14) . . . . ?
C11 C12 C24 C25 -70.57(19) . . . . ?
C13 C12 C24 C23 -14.7(2) . . . . ?
C11 C12 C24 C23 110.72(17) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C12 C24 C25 C26 -179.18(15) . . . . ?
C24 C25 C26 C27 3.2(2) . . . . ?
C24 C25 C26 C29 -175.60(15) . . . . ?
C25 C26 C27 C28 -2.8(2) . . . . ?
C29 C26 C27 C28 176.07(15) . . . . ?
C26 C27 C28 C23 -0.4(3) . . . . ?
C24 C23 C28 C27 3.2(2) . . . . ?
C16 C23 C28 C27 -176.52(15) . . . . ?
C25 C26 C29 O2 175.00(17) . . . . ?
C27 C26 C29 O2 -3.8(3) . . . . ?
C25 C26 C29 O3 -5.0(2) . . . . ?
C27 C26 C29 O3 176.19(14) . . . . ?
O1 C15 N1 C7 0.8(3) . . . . ?
C14 C15 N1 C7 -178.62(15) . . . . ?
O1 C15 N1 C8 179.11(16) . . . . ?
C14 C15 N1 C8 -0.32(19) . . . . ?
C6 C7 N1 C15 -90.9(2) . . . . ?
C6 C7 N1 C8 91.0(2) . . . . ?
C9 C8 N1 C15 -97.78(18) . . . . ?
C13 C8 N1 C15 23.06(18) . . . . ?
C9 C8 N1 C7 80.5(2) . . . . ?
C13 C8 N1 C7 -158.68(15) . . . . ?
O2 C29 O3 C30 -0.7(2) . . . . ?
C26 C29 O3 C30 179.33(13) . . . . ?
C31 C30 O3 C29 -174.51(15) . . . . ?
loop_
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1 ChemSpider 28416052
