#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/05/2230555.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230555
loop_
_publ_author_name
'Chen, Meimei'
'Lai, Xinmei'
'Zhou, Changen'
'Yang, Xuemei'
_publ_section_title
;
 (S)-Benzyl 3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
;
_journal_coeditor_code           ZQ2100
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1412
_journal_paper_doi               10.1107/S1600536811017351
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C35 H31 N O3'
_chemical_formula_moiety         'C35 H31 N O3'
_chemical_formula_sum            'C35 H31 N O3'
_chemical_formula_weight         513.61
_chemical_name_common
;
(S)-Benzyl 3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
;
_chemical_name_systematic
;
(S)-Benzyl 3-(4-hydroxyphenyl)-2-[(triphenylmethyl)amino]propanoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1188(18)
_cell_length_b                   15.774(3)
_cell_length_c                   19.393(4)
_cell_measurement_reflns_used    1875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.25
_cell_volume                     2789.5(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24111
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                2200
_reflns_number_total             3097
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zq2100.cif
_cod_data_source_block           I
_cod_original_cell_volume        2789.4(10)
_cod_database_code               2230555
_cod_database_fobs_code          2230555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 -0.8415(2) -0.39107(11) -0.11380(10) 0.0635(5) Uani d . 1 1 . .
O O2 -0.88195(19) -0.52988(11) -0.09751(11) 0.0642(5) Uani d . 1 1 . .
O O3 -0.5931(3) -0.20753(13) 0.11146(12) 0.0932(7) Uani d . 1 1 . .
H H3A -0.5162 -0.1806 0.1105 0.140 Uiso calc R 1 1 . .
N N1 -0.5558(2) -0.42813(13) -0.16568(11) 0.0470(5) Uani d . 1 1 . .
H H1A -0.580(3) -0.3773(16) -0.1508(14) 0.055(7) Uiso d . 1 1 . .
C C1 -0.7971(3) -0.46331(15) -0.11394(14) 0.0523(6) Uani d . 1 1 . .
C C2 -0.6402(3) -0.48944(14) -0.12606(13) 0.0476(6) Uani d . 1 1 . .
H H2A -0.6401 -0.5434 -0.1511 0.057 Uiso calc R 1 1 . .
C C3 -0.5679(3) -0.50374(15) -0.05462(14) 0.0587(7) Uani d . 1 1 . .
H H3B -0.6194 -0.5490 -0.0310 0.070 Uiso calc R 1 1 . .
H H3C -0.4674 -0.5219 -0.0614 0.070 Uiso calc R 1 1 . .
C C4 -0.5684(3) -0.42608(16) -0.00941(13) 0.0553(6) Uani d . 1 1 . .
C C5 -0.6842(3) -0.41039(18) 0.03513(14) 0.0650(8) Uani d . 1 1 . .
H H5A -0.7593 -0.4501 0.0384 0.078 Uiso calc R 1 1 . .
C C6 -0.6923(3) -0.33742(18) 0.07511(15) 0.0680(8) Uani d . 1 1 . .
H H6A -0.7719 -0.3283 0.1041 0.082 Uiso calc R 1 1 . .
C C7 -0.5796(3) -0.27833(18) 0.07110(16) 0.0650(8) Uani d . 1 1 . .
C C8 -0.4624(3) -0.29330(18) 0.02834(16) 0.0668(8) Uani d . 1 1 . .
H H8A -0.3859 -0.2544 0.0263 0.080 Uiso calc R 1 1 . .
C C9 -0.4573(3) -0.36602(17) -0.01186(16) 0.0628(7) Uani d . 1 1 . .
H H9A -0.3778 -0.3747 -0.0411 0.075 Uiso calc R 1 1 . .
C C10 -1.0349(3) -0.5109(2) -0.0818(2) 0.0829(10) Uani d . 1 1 . .
H H10A -1.0841 -0.4903 -0.1229 0.099 Uiso calc R 1 1 . .
H H10B -1.0402 -0.4671 -0.0468 0.099 Uiso calc R 1 1 . .
C C11 -1.1086(3) -0.58942(19) -0.05648(16) 0.0632(7) Uani d . 1 1 . .
C C12 -1.0872(3) -0.6677(2) -0.08728(17) 0.0738(8) Uani d . 1 1 . .
H H12A -1.0209 -0.6726 -0.1235 0.089 Uiso calc R 1 1 . .
C C13 -1.1629(4) -0.7384(2) -0.06509(19) 0.0823(10) Uani d . 1 1 . .
H H13A -1.1461 -0.7908 -0.0856 0.099 Uiso calc R 1 1 . .
C C14 -1.2625(4) -0.7310(3) -0.0128(2) 0.0860(10) Uani d . 1 1 . .
H H14A -1.3161 -0.7781 0.0011 0.103 Uiso calc R 1 1 . .
C C15 -1.2837(4) -0.6554(2) 0.01881(19) 0.0864(10) Uani d . 1 1 . .
H H15A -1.3504 -0.6511 0.0549 0.104 Uiso calc R 1 1 . .
C C16 -1.2062(3) -0.5841(2) -0.00253(17) 0.0767(9) Uani d . 1 1 . .
H H16A -1.2204 -0.5326 0.0198 0.092 Uiso calc R 1 1 . .
C C17 -0.5633(2) -0.43267(14) -0.24205(12) 0.0435(5) Uani d . 1 1 . .
C C18 -0.4822(3) -0.35431(13) -0.26981(14) 0.0460(6) Uani d . 1 1 . .
C C19 -0.3684(3) -0.31829(14) -0.23272(15) 0.0537(7) Uani d . 1 1 . .
H H19A -0.3452 -0.3397 -0.1894 0.064 Uiso calc R 1 1 . .
C C20 -0.2885(3) -0.25094(14) -0.25893(17) 0.0605(8) Uani d . 1 1 . .
H H20A -0.2128 -0.2273 -0.2331 0.073 Uiso calc R 1 1 . .
C C21 -0.3209(3) -0.21891(16) -0.32313(18) 0.0653(8) Uani d . 1 1 . .
H H21A -0.2666 -0.1742 -0.3410 0.078 Uiso calc R 1 1 . .
C C22 -0.4340(3) -0.25330(16) -0.36070(17) 0.0675(8) Uani d . 1 1 . .
H H22A -0.4569 -0.2313 -0.4039 0.081 Uiso calc R 1 1 . .
C C23 -0.5139(3) -0.32054(16) -0.33443(15) 0.0576(7) Uani d . 1 1 . .
H H23A -0.5899 -0.3435 -0.3604 0.069 Uiso calc R 1 1 . .
C C24 -0.4747(2) -0.50967(13) -0.26782(14) 0.0453(6) Uani d . 1 1 . .
C C25 -0.3816(3) -0.55510(14) -0.22560(15) 0.0538(6) Uani d . 1 1 . .
H H25A -0.3730 -0.5403 -0.1794 0.065 Uiso calc R 1 1 . .
C C26 -0.3005(3) -0.62277(16) -0.25129(18) 0.0659(8) Uani d . 1 1 . .
H H26A -0.2390 -0.6528 -0.2219 0.079 Uiso calc R 1 1 . .
C C27 -0.3097(3) -0.64575(17) -0.31902(19) 0.0709(9) Uani d . 1 1 . .
H H27A -0.2555 -0.6913 -0.3357 0.085 Uiso calc R 1 1 . .
C C28 -0.4008(3) -0.60035(17) -0.36234(17) 0.0719(9) Uani d . 1 1 . .
H H28A -0.4074 -0.6150 -0.4087 0.086 Uiso calc R 1 1 . .
C C29 -0.4819(3) -0.53335(16) -0.33723(16) 0.0612(7) Uani d . 1 1 . .
H H29A -0.5426 -0.5033 -0.3670 0.073 Uiso calc R 1 1 . .
C C30 -0.7246(2) -0.43698(14) -0.26576(13) 0.0465(6) Uani d . 1 1 . .
C C31 -0.7951(3) -0.51343(16) -0.27810(15) 0.0604(7) Uani d . 1 1 . .
H H31A -0.7414 -0.5635 -0.2766 0.072 Uiso calc R 1 1 . .
C C32 -0.9434(3) -0.5167(2) -0.29257(18) 0.0796(9) Uani d . 1 1 . .
H H32A -0.9875 -0.5687 -0.3014 0.095 Uiso calc R 1 1 . .
C C33 -1.0252(3) -0.4450(2) -0.29411(18) 0.0837(10) Uani d . 1 1 . .
H H33A -1.1252 -0.4477 -0.3032 0.100 Uiso calc R 1 1 . .
C C34 -0.9585(3) -0.3682(2) -0.28198(18) 0.0754(9) Uani d . 1 1 . .
H H34A -1.0136 -0.3186 -0.2833 0.090 Uiso calc R 1 1 . .
C C35 -0.8094(3) -0.36430(17) -0.26780(15) 0.0586(7) Uani d . 1 1 . .
H H35A -0.7658 -0.3120 -0.2595 0.070 Uiso calc R 1 1 . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O2 C10 . . 116.1(2) no
C7 O3 H3A . . 109.5 no
C2 N1 C17 . . 118.05(19) no
C2 N1 H1A . . 107.5(17) no
C17 N1 H1A . . 111.0(17) no
O1 C1 O2 . . 123.0(2) no
O1 C1 C2 . . 125.1(2) no
O2 C1 C2 . . 111.7(2) no
N1 C2 C1 . . 113.7(2) no
N1 C2 C3 . . 110.09(19) no
C1 C2 C3 . . 107.7(2) no
N1 C2 H2A . . 108.4 no
C1 C2 H2A . . 108.4 no
C3 C2 H2A . . 108.4 no
C4 C3 C2 . . 113.6(2) no
C4 C3 H3B . . 108.8 no
C2 C3 H3B . . 108.8 no
C4 C3 H3C . . 108.8 no
C2 C3 H3C . . 108.8 no
H3B C3 H3C . . 107.7 no
C5 C4 C9 . . 117.1(2) no
C5 C4 C3 . . 120.6(2) no
C9 C4 C3 . . 122.2(3) no
C4 C5 C6 . . 122.4(3) no
C4 C5 H5A . . 118.8 no
C6 C5 H5A . . 118.8 no
C7 C6 C5 . . 119.0(3) no
C7 C6 H6A . . 120.5 no
C5 C6 H6A . . 120.5 no
O3 C7 C8 . . 123.7(3) no
O3 C7 C6 . . 116.7(3) no
C8 C7 C6 . . 119.6(3) no
C7 C8 C9 . . 120.5(3) no
C7 C8 H8A . . 119.7 no
C9 C8 H8A . . 119.7 no
C8 C9 C4 . . 121.4(3) no
C8 C9 H9A . . 119.3 no
C4 C9 H9A . . 119.3 no
O2 C10 C11 . . 109.2(2) no
O2 C10 H10A . . 109.8 no
C11 C10 H10A . . 109.8 no
O2 C10 H10B . . 109.8 no
C11 C10 H10B . . 109.8 no
H10A C10 H10B . . 108.3 no
C16 C11 C12 . . 118.2(3) no
C16 C11 C10 . . 119.4(3) no
C12 C11 C10 . . 122.3(3) no
C13 C12 C11 . . 121.0(3) no
C13 C12 H12A . . 119.5 no
C11 C12 H12A . . 119.5 no
C14 C13 C12 . . 119.6(3) no
C14 C13 H13A . . 120.2 no
C12 C13 H13A . . 120.2 no
C15 C14 C13 . . 120.4(3) no
C15 C14 H14A . . 119.8 no
C13 C14 H14A . . 119.8 no
C14 C15 C16 . . 120.3(3) no
C14 C15 H15A . . 119.9 no
C16 C15 H15A . . 119.9 no
C11 C16 C15 . . 120.4(3) no
C11 C16 H16A . . 119.8 no
C15 C16 H16A . . 119.8 no
N1 C17 C18 . . 106.75(19) no
N1 C17 C30 . . 110.11(19) no
C18 C17 C30 . . 112.93(19) no
N1 C17 C24 . . 109.69(19) no
C18 C17 C24 . . 105.51(17) no
C30 C17 C24 . . 111.62(19) no
C19 C18 C23 . . 117.8(2) no
C19 C18 C17 . . 120.6(2) no
C23 C18 C17 . . 121.5(2) no
C18 C19 C20 . . 121.2(3) no
C18 C19 H19A . . 119.4 no
C20 C19 H19A . . 119.4 no
C21 C20 C19 . . 120.0(3) no
C21 C20 H20A . . 120.0 no
C19 C20 H20A . . 120.0 no
C22 C21 C20 . . 119.8(3) no
C22 C21 H21A . . 120.1 no
C20 C21 H21A . . 120.1 no
C21 C22 C23 . . 120.1(3) no
C21 C22 H22A . . 119.9 no
C23 C22 H22A . . 119.9 no
C22 C23 C18 . . 121.0(3) no
C22 C23 H23A . . 119.5 no
C18 C23 H23A . . 119.5 no
C25 C24 C29 . . 117.5(2) no
C25 C24 C17 . . 122.6(2) no
C29 C24 C17 . . 119.8(2) no
C24 C25 C26 . . 120.9(3) no
C24 C25 H25A . . 119.6 no
C26 C25 H25A . . 119.6 no
C27 C26 C25 . . 121.0(3) no
C27 C26 H26A . . 119.5 no
C25 C26 H26A . . 119.5 no
C26 C27 C28 . . 119.0(3) no
C26 C27 H27A . . 120.5 no
C28 C27 H27A . . 120.5 no
C27 C28 C29 . . 120.3(3) no
C27 C28 H28A . . 119.8 no
C29 C28 H28A . . 119.8 no
C28 C29 C24 . . 121.3(3) no
C28 C29 H29A . . 119.4 no
C24 C29 H29A . . 119.4 no
C35 C30 C31 . . 117.2(2) no
C35 C30 C17 . . 120.3(2) no
C31 C30 C17 . . 122.1(2) no
C32 C31 C30 . . 121.4(3) no
C32 C31 H31A . . 119.3 no
C30 C31 H31A . . 119.3 no
C33 C32 C31 . . 120.8(3) no
C33 C32 H32A . . 119.6 no
C31 C32 H32A . . 119.6 no
C32 C33 C34 . . 119.2(3) no
C32 C33 H33A . . 120.4 no
C34 C33 H33A . . 120.4 no
C33 C34 C35 . . 120.4(3) no
C33 C34 H34A . . 119.8 no
C35 C34 H34A . . 119.8 no
C30 C35 C34 . . 121.1(3) no
C30 C35 H35A . . 119.5 no
C34 C35 H35A . . 119.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.209(3) no
O2 C1 . 1.342(3) no
O2 C10 . 1.459(3) no
O3 C7 . 1.369(3) no
O3 H3A . 0.8200 no
N1 C2 . 1.455(3) no
N1 C17 . 1.484(3) no
N1 H1A . 0.88(2) no
C1 C2 . 1.508(3) no
C2 C3 . 1.551(4) no
C2 H2A . 0.9800 no
C3 C4 . 1.506(4) no
C3 H3B . 0.9700 no
C3 H3C . 0.9700 no
C4 C5 . 1.387(4) no
C4 C9 . 1.388(4) no
C5 C6 . 1.390(4) no
C5 H5A . 0.9300 no
C6 C7 . 1.389(4) no
C6 H6A . 0.9300 no
C7 C8 . 1.373(4) no
C8 C9 . 1.388(4) no
C8 H8A . 0.9300 no
C9 H9A . 0.9300 no
C10 C11 . 1.492(4) no
C10 H10A . 0.9700 no
C10 H10B . 0.9700 no
C11 C16 . 1.376(4) no
C11 C12 . 1.385(4) no
C12 C13 . 1.381(4) no
C12 H12A . 0.9300 no
C13 C14 . 1.366(5) no
C13 H13A . 0.9300 no
C14 C15 . 1.355(5) no
C14 H14A . 0.9300 no
C15 C16 . 1.391(4) no
C15 H15A . 0.9300 no
C16 H16A . 0.9300 no
C17 C18 . 1.538(3) no
C17 C30 . 1.542(3) no
C17 C24 . 1.542(3) no
C18 C19 . 1.385(3) no
C18 C23 . 1.392(4) no
C19 C20 . 1.385(3) no
C19 H19A . 0.9300 no
C20 C21 . 1.376(4) no
C20 H20A . 0.9300 no
C21 C22 . 1.374(4) no
C21 H21A . 0.9300 no
C22 C23 . 1.384(4) no
C22 H22A . 0.9300 no
C23 H23A . 0.9300 no
C24 C25 . 1.380(3) no
C24 C29 . 1.398(4) no
C25 C26 . 1.391(3) no
C25 H25A . 0.9300 no
C26 C27 . 1.365(4) no
C26 H26A . 0.9300 no
C27 C28 . 1.381(4) no
C27 H27A . 0.9300 no
C28 C29 . 1.379(4) no
C28 H28A . 0.9300 no
C29 H29A . 0.9300 no
C30 C35 . 1.383(3) no
C30 C31 . 1.387(3) no
C31 C32 . 1.382(4) no
C31 H31A . 0.9300 no
C32 C33 . 1.355(4) no
C32 H32A . 0.9300 no
C33 C34 . 1.376(4) no
C33 H33A . 0.9300 no
C34 C35 . 1.388(4) no
C34 H34A . 0.9300 no
C35 H35A . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3A O1 4_545 0.82 1.95 2.772(3) 175
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 O2 C1 O1 . . . . 2.4(4) no
C10 O2 C1 C2 . . . . 177.4(3) no
C17 N1 C2 C1 . . . . -85.4(3) no
C17 N1 C2 C3 . . . . 153.6(2) no
O1 C1 C2 N1 . . . . -24.8(4) no
O2 C1 C2 N1 . . . . 160.3(2) no
O1 C1 C2 C3 . . . . 97.5(3) no
O2 C1 C2 C3 . . . . -77.4(2) no
N1 C2 C3 C4 . . . . 64.6(3) no
C1 C2 C3 C4 . . . . -59.9(3) no
C2 C3 C4 C5 . . . . 90.2(3) no
C2 C3 C4 C9 . . . . -87.6(3) no
C9 C4 C5 C6 . . . . 1.1(4) no
C3 C4 C5 C6 . . . . -176.7(3) no
C4 C5 C6 C7 . . . . -0.8(5) no
C5 C6 C7 O3 . . . . 179.9(3) no
C5 C6 C7 C8 . . . . -0.5(5) no
O3 C7 C8 C9 . . . . -179.1(3) no
C6 C7 C8 C9 . . . . 1.4(5) no
C7 C8 C9 C4 . . . . -1.0(5) no
C5 C4 C9 C8 . . . . -0.3(4) no
C3 C4 C9 C8 . . . . 177.6(3) no
C1 O2 C10 C11 . . . . -173.2(3) no
O2 C10 C11 C16 . . . . 139.8(3) no
O2 C10 C11 C12 . . . . -43.0(4) no
C16 C11 C12 C13 . . . . 0.7(5) no
C10 C11 C12 C13 . . . . -176.5(3) no
C11 C12 C13 C14 . . . . 1.3(5) no
C12 C13 C14 C15 . . . . -2.3(5) no
C13 C14 C15 C16 . . . . 1.3(5) no
C12 C11 C16 C15 . . . . -1.8(5) no
C10 C11 C16 C15 . . . . 175.6(3) no
C14 C15 C16 C11 . . . . 0.8(5) no
C2 N1 C17 C18 . . . . 172.46(18) no
C2 N1 C17 C30 . . . . 49.5(3) no
C2 N1 C17 C24 . . . . -73.7(2) no
N1 C17 C18 C19 . . . . 29.2(3) no
C30 C17 C18 C19 . . . . 150.4(2) no
C24 C17 C18 C19 . . . . -87.4(3) no
N1 C17 C18 C23 . . . . -154.8(2) no
C30 C17 C18 C23 . . . . -33.7(3) no
C24 C17 C18 C23 . . . . 88.5(3) no
C23 C18 C19 C20 . . . . -0.1(4) no
C17 C18 C19 C20 . . . . 176.0(2) no
C18 C19 C20 C21 . . . . -0.4(4) no
C19 C20 C21 C22 . . . . 0.8(4) no
C20 C21 C22 C23 . . . . -0.8(4) no
C21 C22 C23 C18 . . . . 0.3(4) no
C19 C18 C23 C22 . . . . 0.1(4) no
C17 C18 C23 C22 . . . . -175.9(2) no
N1 C17 C24 C25 . . . . -11.5(3) no
C18 C17 C24 C25 . . . . 103.2(2) no
C30 C17 C24 C25 . . . . -133.8(2) no
N1 C17 C24 C29 . . . . 171.5(2) no
C18 C17 C24 C29 . . . . -73.8(3) no
C30 C17 C24 C29 . . . . 49.2(3) no
C29 C24 C25 C26 . . . . -1.1(4) no
C17 C24 C25 C26 . . . . -178.2(2) no
C24 C25 C26 C27 . . . . 0.5(4) no
C25 C26 C27 C28 . . . . 0.3(5) no
C26 C27 C28 C29 . . . . -0.5(5) no
C27 C28 C29 C24 . . . . -0.1(4) no
C25 C24 C29 C28 . . . . 0.9(4) no
C17 C24 C29 C28 . . . . 178.1(2) no
N1 C17 C30 C35 . . . . 78.7(3) no
C18 C17 C30 C35 . . . . -40.5(3) no
C24 C17 C30 C35 . . . . -159.2(2) no
N1 C17 C30 C31 . . . . -93.8(3) no
C18 C17 C30 C31 . . . . 147.0(2) no
C24 C17 C30 C31 . . . . 28.3(3) no
C35 C30 C31 C32 . . . . 0.7(4) no
C17 C30 C31 C32 . . . . 173.4(3) no
C30 C31 C32 C33 . . . . -1.0(5) no
C31 C32 C33 C34 . . . . 0.9(5) no
C32 C33 C34 C35 . . . . -0.5(5) no
C31 C30 C35 C34 . . . . -0.3(4) no
C17 C30 C35 C34 . . . . -173.2(3) no
C33 C34 C35 C30 . . . . 0.2(5) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656747
