#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/39/4023931.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_4023931
loop_
_publ_author_name
'Takayasu Yamauchi'
'Sachi Hagiwara'
'Kimio Higashiyama'
_publ_section_title
;
 Concise Total Synthesis of (-)-Deoxocuscohygrine and
 (-)-Dihydrocuscohygrine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9784
_journal_page_last               9787
_journal_paper_doi               10.1021/jo801700f
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C34 H44 N2 O3 '
_chemical_formula_sum            'C34 H44 N2 O3'
_chemical_formula_weight         528.73
_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'
_audit_creation_date             2003-03-19
_audit_creation_method           'by CrystalStructure v3.10'
_cell_angle_alpha                90
_cell_angle_beta                 105.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.481(4)
_cell_length_b                   7.997(3)
_cell_length_c                   11.861(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      25.3
_cell_volume                     1508.6(7)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3070
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_standards_decay_%        2.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             572.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.547
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     396
_refine_ls_number_reflns         2726
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                2726
_reflns_number_total             2960
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jo801700f_si_001.cif
_cod_data_source_block           '_PSU-1'
_cod_original_formula_sum        'C34 H44 N2 O3 '
_cod_database_code               4023931
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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
O1 O -1.0187(3) -0.5425(7) -0.0085(5) 0.098(2) Uani 1.00 1 d . . .
O2 O -0.5076(3) 0.2931(5) -0.0632(3) 0.073(1) Uani 1.00 1 d . . .
O3 O -0.8006(2) -0.1728(5) -0.3101(3) 0.057(1) Uani 1.00 1 d . . .
N1 N -0.8517(3) -0.5511(5) -0.0096(4) 0.049(1) Uani 1.00 1 d . . .
N2 N -0.5432(2) -0.1338(5) -0.1771(3) 0.0335(9) Uani 1.00 1 d . . .
C1 C -0.7882(3) -0.4947(6) -0.0710(4) 0.045(1) Uani 1.00 1 d . . .
C2 C -0.7625(4) -0.6565(7) -0.1198(5) 0.067(2) Uani 1.00 1 d . . .
C3 C -0.7780(5) -0.7951(8) -0.0375(6) 0.076(2) Uani 1.00 1 d . . .
C4 C -0.8134(4) -0.7035(7) 0.0529(5) 0.064(2) Uani 1.00 1 d . . .
C5 C -0.8242(3) -0.3608(7) -0.1621(4) 0.050(1) Uani 1.00 1 d . . .
C6 C -0.7643(3) -0.3136(7) -0.2386(4) 0.045(1) Uani 1.00 1 d . . .
C7 C -0.6792(3) -0.2553(7) -0.1684(4) 0.044(1) Uani 1.00 1 d . . .
C8 C -0.6179(3) -0.2311(6) -0.2430(4) 0.037(1) Uani 1.00 1 d . . .
C9 C -0.5798(3) -0.3964(7) -0.2740(5) 0.058(2) Uani 1.00 1 d . . .
C10 C -0.4843(3) -0.3755(7) -0.2361(5) 0.054(2) Uani 1.00 1 d . . .
C11 C -0.4713(3) -0.1860(6) -0.2226(4) 0.046(1) Uani 1.00 1 d . . .
C12 C -0.8806(3) -0.4229(7) 0.0600(4) 0.048(1) Uani 1.00 1 d . . .
C13 C -0.9585(4) -0.4897(8) 0.0931(6) 0.069(2) Uani 1.00 1 d . . .
C14 C -0.8156(3) -0.3507(7) 0.1642(4) 0.050(1) Uani 1.00 1 d . . .
C15 C -0.7873(4) -0.4338(8) 0.2710(5) 0.067(2) Uani 1.00 1 d . . .
C16 C -0.7291(4) -0.358(1) 0.3631(6) 0.084(2) Uani 1.00 1 d . . .
C17 C -0.6989(4) -0.198(1) 0.3503(6) 0.085(2) Uani 1.00 1 d . . .
C18 C -0.7266(4) -0.115(1) 0.2474(6) 0.079(2) Uani 1.00 1 d . . .
C19 C -0.7848(3) -0.1907(8) 0.1547(5) 0.061(2) Uani 1.00 1 d . . .
C20 C -0.5585(3) 0.0497(6) -0.1764(4) 0.036(1) Uani 1.00 1 d . . .
C21 C -0.4836(3) 0.1306(6) -0.0885(4) 0.050(1) Uani 1.00 1 d . . .
C22 C -0.5800(3) 0.1299(6) -0.2970(3) 0.036(1) Uani 1.00 1 d . . .
C23 C -0.6636(3) 0.1469(6) -0.3587(4) 0.041(1) Uani 1.00 1 d . . .
C24 C -0.6849(3) 0.2115(7) -0.4712(4) 0.052(1) Uani 1.00 1 d . . .
C25 C -0.6231(3) 0.2608(7) -0.5233(4) 0.053(1) Uani 1.00 1 d . . .
C26 C -0.5398(3) 0.2487(7) -0.4629(4) 0.053(2) Uani 1.00 1 d . . .
C27 C -0.5176(3) 0.1830(6) -0.3501(4) 0.044(1) Uani 1.00 1 d . . .
C28 C -0.8476(4) -0.2094(8) -0.4234(4) 0.067(2) Uani 1.00 1 d . . .
C29 C -0.8802(3) -0.0478(8) -0.4849(4) 0.056(2) Uani 1.00 1 d . . .
C30 C -0.8953(3) 0.0900(9) -0.4248(5) 0.064(2) Uani 1.00 1 d . . .
C31 C -0.9249(4) 0.239(1) -0.4823(6) 0.081(2) Uani 1.00 1 d . . .
C32 C -0.9396(4) 0.246(1) -0.6031(7) 0.092(3) Uani 1.00 1 d . . .
C33 C -0.9260(4) 0.108(1) -0.6636(6) 0.085(2) Uani 1.00 1 d . . .
C34 C -0.8963(3) -0.040(1) -0.6067(5) 0.067(2) Uani 1.00 1 d . . .
H1 H -0.8035(3) -0.1323(8) 0.0828(5) 0.073(2) Uiso 1.00 1 c . . .
H2 H -0.7064(4) -0.006(1) 0.2379(6) 0.094(3) Uiso 1.00 1 c . . .
H3 H -0.6591(4) -0.146(1) 0.4134(6) 0.097(3) Uiso 1.00 1 c . . .
H4 H -0.7098(4) -0.415(1) 0.4354(6) 0.098(3) Uiso 1.00 1 c . . .
H5 H -0.8078(4) -0.5424(8) 0.2805(5) 0.081(2) Uiso 1.00 1 c . . .
H6 H -0.4600(3) 0.1743(6) -0.3087(4) 0.053(2) Uiso 1.00 1 c . . .
H7 H -0.4969(3) 0.2835(7) -0.4980(4) 0.066(2) Uiso 1.00 1 c . . .
H8 H -0.6380(3) 0.3044(7) -0.6006(4) 0.063(2) Uiso 1.00 1 c . . .
H9 H -0.7426(3) 0.2211(7) -0.5121(4) 0.059(2) Uiso 1.00 1 c . . .
H10 H -0.7064(3) 0.1141(6) -0.3229(4) 0.049(2) Uiso 1.00 1 c . . .
H11 H -0.8864(3) -0.135(1) -0.6492(5) 0.078(2) Uiso 1.00 1 c . . .
H12 H -0.9364(4) 0.113(1) -0.7462(6) 0.102(3) Uiso 1.00 1 c . . .
H13 H -0.9599(4) 0.346(1) -0.6447(7) 0.110(3) Uiso 1.00 1 c . . .
H14 H -0.9332(4) 0.335(1) -0.4397(6) 0.098(3) Uiso 1.00 1 c . . .
H15 H -0.8871(3) 0.0821(9) -0.3427(5) 0.075(2) Uiso 1.00 1 c . . .
H16 H -0.7407(3) -0.4503(6) -0.0155(4) 0.054(2) Uiso 1.00 1 c . . .
H17 H -0.6451(3) -0.1724(6) -0.3123(4) 0.043(2) Uiso 1.00 1 c . . .
H18 H -0.9001(3) -0.3322(7) 0.0082(4) 0.059(2) Uiso 1.00 1 c . . .
H19 H -0.6058(3) 0.0651(6) -0.1459(4) 0.044(2) Uiso 1.00 1 c . . .
H20 H -0.7699(4) -0.6764(7) 0.1205(5) 0.080(2) Uiso 1.00 1 c . . .
H21 H -0.8546(4) -0.7698(7) 0.0748(5) 0.080(2) Uiso 1.00 1 c . . .
H22 H -0.8171(5) -0.8754(8) -0.0789(6) 0.096(3) Uiso 1.00 1 c . . .
H23 H -0.7266(5) -0.8492(8) -0.0006(6) 0.096(3) Uiso 1.00 1 c . . .
H24 H -0.7968(4) -0.6743(7) -0.1968(5) 0.084(2) Uiso 1.00 1 c . . .
H25 H -0.7052(4) -0.6528(7) -0.1211(5) 0.084(2) Uiso 1.00 1 c . . .
H26 H -0.8754(3) -0.4015(7) -0.2115(4) 0.059(2) Uiso 1.00 1 c . . .
H27 H -0.8349(3) -0.2626(7) -0.1233(4) 0.059(2) Uiso 1.00 1 c . . .
H28 H -0.9819(4) -0.4028(8) 0.1292(6) 0.086(2) Uiso 1.00 1 c . . .
H29 H -0.9426(4) -0.5803(8) 0.1462(6) 0.086(2) Uiso 1.00 1 c . . .
H30 H -0.5967(3) -0.4874(7) -0.2339(5) 0.069(2) Uiso 1.00 1 c . . .
H31 H -0.5976(3) -0.4160(7) -0.3558(5) 0.069(2) Uiso 1.00 1 c . . .
H32 H -0.4614(3) -0.4305(7) -0.1637(5) 0.067(2) Uiso 1.00 1 c . . .
H33 H -0.4586(3) -0.4179(7) -0.2932(5) 0.067(2) Uiso 1.00 1 c . . .
H34 H -0.4736(3) -0.1346(6) -0.2956(4) 0.056(2) Uiso 1.00 1 c . . .
H35 H -0.4193(3) -0.1594(6) -0.1684(4) 0.056(2) Uiso 1.00 1 c . . .
H36 H -0.4374(3) 0.1376(6) -0.1222(4) 0.057(2) Uiso 1.00 1 c . . .
H37 H -0.4682(3) 0.0651(6) -0.0193(4) 0.057(2) Uiso 1.00 1 c . . .
H38 H -0.6861(3) -0.1514(7) -0.1333(4) 0.052(2) Uiso 1.00 1 c . . .
H39 H -0.6564(3) -0.3351(7) -0.1093(4) 0.052(2) Uiso 1.00 1 c . . .
H40 H -0.8137(4) -0.2653(8) -0.4651(4) 0.077(2) Uiso 1.00 1 c . . .
H41 H -0.8936(4) -0.2789(8) -0.4199(4) 0.077(2) Uiso 1.00 1 c . . .
H42 H -0.7579(3) -0.4060(7) -0.2858(4) 0.053(2) Uiso 1.00 1 c . . .
H43 H -0.9945(3) -0.6292(7) -0.0438(5) 0.117(2) Uiso 1.00 1 c . . .
H44 H -0.4618(3) 0.3457(5) -0.0093(3) 0.081(2) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 . O1 . H43 . 108.2(6) no
C21 . O2 . H44 . 109.5(5) no
C6 . O3 . C28 . 116.3(4) yes
C1 . N1 . C4 . 103.5(4) yes
C1 . N1 . C12 . 115.8(4) yes
C4 . N1 . C12 . 116.8(4) yes
C8 . N2 . C11 . 106.9(3) yes
C8 . N2 . C20 . 113.5(3) yes
C11 . N2 . C20 . 115.6(4) yes
N1 . C1 . C2 . 103.2(4) yes
N1 . C1 . C5 . 111.5(4) yes
C2 . C1 . C5 . 115.0(4) yes
N1 . C1 . H16 . 109.3(5) no
C2 . C1 . H16 . 108.7(6) no
C5 . C1 . H16 . 109.0(5) no
C1 . C2 . C3 . 105.2(4) yes
C1 . C2 . H24 . 109.7(6) no
C3 . C2 . H24 . 110.2(7) no
C1 . C2 . H25 . 110.9(6) no
C3 . C2 . H25 . 111.3(7) no
H24 . C2 . H25 . 109.5(8) no
C2 . C3 . C4 . 104.8(5) yes
C2 . C3 . H22 . 111.1(7) no
C4 . C3 . H22 . 110.7(7) no
C2 . C3 . H23 . 110.1(7) no
C4 . C3 . H23 . 110.6(7) no
H22 . C3 . H23 . 109.5(9) no
N1 . C4 . C3 . 103.5(4) yes
N1 . C4 . H20 . 111.3(6) no
C3 . C4 . H20 . 110.9(7) no
N1 . C4 . H21 . 110.8(6) no
C3 . C4 . H21 . 110.8(7) no
H20 . C4 . H21 . 109.5(8) no
C1 . C5 . C6 . 113.4(4) yes
C1 . C5 . H26 . 108.3(5) no
C6 . C5 . H26 . 108.7(5) no
C1 . C5 . H27 . 108.9(5) no
C6 . C5 . H27 . 108.1(5) no
H26 . C5 . H27 . 109.5(7) no
O3 . C6 . C5 . 107.8(4) yes
O3 . C6 . C7 . 105.4(4) yes
C5 . C6 . C7 . 113.3(4) yes
O3 . C6 . H42 . 110.8(5) no
C5 . C6 . H42 . 110.0(5) no
C7 . C6 . H42 . 109.5(5) no
C6 . C7 . C8 . 112.5(4) yes
C6 . C7 . H38 . 108.2(5) no
C8 . C7 . H38 . 108.6(5) no
C6 . C7 . H39 . 109.3(5) no
C8 . C7 . H39 . 108.7(5) no
H38 . C7 . H39 . 109.5(6) no
N2 . C8 . C7 . 110.2(3) yes
N2 . C8 . C9 . 103.8(4) yes
C7 . C8 . C9 . 113.7(4) yes
N2 . C8 . H17 . 109.4(5) no
C7 . C8 . H17 . 109.4(5) no
C9 . C8 . H17 . 110.1(5) no
C8 . C9 . C10 . 106.7(4) yes
C8 . C9 . H30 . 110.2(6) no
C10 . C9 . H30 . 110.5(6) no
C8 . C9 . H31 . 110.3(6) no
C10 . C9 . H31 . 109.7(6) no
H30 . C9 . H31 . 109.5(7) no
C9 . C10 . C11 . 104.1(4) yes
C9 . C10 . H32 . 110.4(6) no
C11 . C10 . H32 . 110.6(6) no
C9 . C10 . H33 . 111.6(6) no
C11 . C10 . H33 . 110.6(6) no
H32 . C10 . H33 . 109.5(7) no
N2 . C11 . C10 . 102.3(4) yes
N2 . C11 . H34 . 111.3(5) no
C10 . C11 . H34 . 111.2(6) no
N2 . C11 . H35 . 110.8(5) no
C10 . C11 . H35 . 111.6(6) no
H34 . C11 . H35 . 109.5(7) no
N1 . C12 . C13 . 108.5(4) yes
N1 . C12 . C14 . 117.2(4) yes
C13 . C12 . C14 . 112.5(4) yes
N1 . C12 . H18 . 105.9(5) no
C13 . C12 . H18 . 105.5(6) no
C14 . C12 . H18 . 106.3(5) no
O1 . C13 . C12 . 109.5(5) yes
O1 . C13 . H28 . 109.1(7) no
C12 . C13 . H28 . 109.0(7) no
O1 . C13 . H29 . 110.4(7) no
C12 . C13 . H29 . 109.4(7) no
H28 . C13 . H29 . 109.5(8) no
C12 . C14 . C15 . 123.5(5) yes
C12 . C14 . C19 . 118.5(5) yes
C15 . C14 . C19 . 117.9(5) yes
C14 . C15 . C16 . 120.1(6) yes
C14 . C15 . H5 . 119.9(7) no
C16 . C15 . H5 . 120.0(7) no
C15 . C16 . C17 . 120.5(7) yes
C15 . C16 . H4 . 119.8(8) no
C17 . C16 . H4 . 119.7(9) no
C16 . C17 . C18 . 119.9(7) yes
C16 . C17 . H3 . 120.3(9) no
C18 . C17 . H3 . 119.8(9) no
C17 . C18 . C19 . 119.9(7) yes
C17 . C18 . H2 . 120.5(8) no
C19 . C18 . H2 . 119.7(8) no
C14 . C19 . C18 . 121.7(6) yes
C14 . C19 . H1 . 119.0(7) no
C18 . C19 . H1 . 119.3(7) no
N2 . C20 . C21 . 108.2(4) yes
N2 . C20 . C22 . 114.0(4) yes
C21 . C20 . C22 . 114.1(4) yes
N2 . C20 . H19 . 106.7(5) no
C21 . C20 . H19 . 106.3(5) no
C22 . C20 . H19 . 107.0(5) no
O2 . C21 . C20 . 108.2(4) yes
O2 . C21 . H36 . 109.5(5) no
C20 . C21 . H36 . 109.3(5) no
O2 . C21 . H37 . 110.5(5) no
C20 . C21 . H37 . 109.9(5) no
H36 . C21 . H37 . 109.5(6) no
C20 . C22 . C23 . 119.3(4) yes
C20 . C22 . C27 . 122.1(4) yes
C23 . C22 . C27 . 118.5(4) yes
C22 . C23 . C24 . 120.5(4) yes
C22 . C23 . H10 . 119.3(5) no
C24 . C23 . H10 . 120.2(5) no
C23 . C24 . C25 . 120.5(4) yes
C23 . C24 . H9 . 119.2(6) no
C25 . C24 . H9 . 120.3(6) no
C24 . C25 . C26 . 120.0(4) yes
C24 . C25 . H8 . 120.3(6) no
C26 . C25 . H8 . 119.8(6) no
C25 . C26 . C27 . 120.0(4) yes
C25 . C26 . H7 . 120.4(6) no
C27 . C26 . H7 . 119.5(6) no
C22 . C27 . C26 . 120.4(4) yes
C22 . C27 . H6 . 119.7(5) no
C26 . C27 . H6 . 119.9(6) no
O3 . C28 . C29 . 108.9(5) yes
O3 . C28 . H40 . 110.3(6) no
C29 . C28 . H40 . 109.5(6) no
O3 . C28 . H41 . 109.2(6) no
C29 . C28 . H41 . 109.5(6) no
H40 . C28 . H41 . 109.5(8) no
C28 . C29 . C30 . 121.7(5) yes
C28 . C29 . C34 . 118.8(6) yes
C30 . C29 . C34 . 119.4(6) yes
C29 . C30 . C31 . 121.3(5) yes
C29 . C30 . H15 . 119.0(7) no
C31 . C30 . H15 . 119.7(7) no
C30 . C31 . C32 . 119.0(7) yes
C30 . C31 . H14 . 120.8(8) no
C32 . C31 . H14 . 120.2(8) no
C31 . C32 . C33 . 119.7(7) yes
C31 . C32 . H13 . 120.9(9) no
C33 . C32 . H13 . 119.3(9) no
C32 . C33 . C34 . 121.4(6) yes
C32 . C33 . H12 . 119.5(9) no
C34 . C33 . H12 . 119.1(8) no
C29 . C34 . C33 . 119.1(7) yes
C29 . C34 . H11 . 120.1(7) no
C33 . C34 . H11 . 120.8(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C13 . 1.410(8) yes
O1 . H43 . 0.950(7) no
O2 . C21 . 1.413(6) yes
O2 . H44 . 0.95(1) no
O3 . C6 . 1.441(6) yes
O3 . C28 . 1.395(6) yes
N1 . C1 . 1.492(6) yes
N1 . C4 . 1.479(7) yes
N1 . C12 . 1.472(6) yes
N2 . C8 . 1.493(5) yes
N2 . C11 . 1.485(6) yes
N2 . C20 . 1.489(5) yes
C1 . C2 . 1.523(7) yes
C1 . C5 . 1.526(6) yes
C1 . H16 . 0.95(1) no
C2 . C3 . 1.542(8) yes
C2 . H24 . 0.95(1) no
C2 . H25 . 0.95(1) no
C3 . C4 . 1.534(8) yes
C3 . H22 . 0.95(1) no
C3 . H23 . 0.95(1) no
C4 . H20 . 0.95(1) no
C4 . H21 . 0.950(8) no
C5 . C6 . 1.551(6) yes
C5 . H26 . 0.95(1) no
C5 . H27 . 0.950(7) no
C6 . C7 . 1.505(6) yes
C6 . H42 . 0.950(7) no
C7 . C8 . 1.520(6) yes
C7 . H38 . 0.950(7) no
C7 . H39 . 0.950(8) no
C8 . C9 . 1.549(7) yes
C8 . H17 . 0.950(9) no
C9 . C10 . 1.528(7) yes
C9 . H30 . 0.950(7) no
C9 . H31 . 0.95(1) no
C10 . C11 . 1.533(7) yes
C10 . H32 . 0.950(9) no
C10 . H33 . 0.950(8) no
C11 . H34 . 0.950(7) no
C11 . H35 . 0.95(1) no
C12 . C13 . 1.533(7) yes
C12 . C14 . 1.522(7) yes
C12 . H18 . 0.950(8) no
C13 . H28 . 0.950(8) no
C13 . H29 . 0.95(1) no
C14 . C15 . 1.398(7) yes
C14 . C19 . 1.392(8) yes
C15 . C16 . 1.392(9) yes
C15 . H5 . 0.950(9) no
C16 . C17 . 1.396(11) yes
C16 . H4 . 0.95(1) no
C17 . C18 . 1.36(1) yes
C17 . H3 . 0.95(1) no
C18 . C19 . 1.394(8) yes
C18 . H2 . 0.95(1) no
C19 . H1 . 0.95(1) no
C20 . C21 . 1.534(6) yes
C20 . C22 . 1.523(6) yes
C20 . H19 . 0.950(7) no
C21 . H36 . 0.950(8) no
C21 . H37 . 0.950(7) no
C22 . C23 . 1.388(6) yes
C22 . C27 . 1.405(6) yes
C23 . C24 . 1.388(6) yes
C23 . H10 . 0.950(7) no
C24 . C25 . 1.380(7) yes
C24 . H9 . 0.95(1) no
C25 . C26 . 1.376(7) yes
C25 . H8 . 0.950(8) no
C26 . C27 . 1.394(6) yes
C26 . H7 . 0.950(8) no
C27 . H6 . 0.95(1) no
C28 . C29 . 1.512(8) yes
C28 . H40 . 0.950(8) no
C28 . H41 . 0.950(9) no
C29 . C30 . 1.370(8) yes
C29 . C34 . 1.399(7) yes
C30 . C31 . 1.395(9) yes
C30 . H15 . 0.950(9) no
C31 . C32 . 1.391(9) yes
C31 . H14 . 0.95(1) no
C32 . C33 . 1.371(11) yes
C32 . H13 . 0.95(1) no
C33 . C34 . 1.39(1) yes
C33 . H12 . 0.95(1) no
C34 . H11 . 0.95(1) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
O1 . N1 . 2.758(6) yes
O1 . C4 . 3.513(8) yes
O1 . C12 . 2.405(7) yes
O1 . C12 2_345 3.442(7) yes
O1 . C13 . 1.410(8) yes
O1 . C19 2_345 3.457(7) yes
O1 . H1 2_345 2.919(7) no
O1 . H12 2_344 3.07(1) no
O1 . H18 . 2.546(7) no
O1 . H18 2_345 2.676(7) no
O1 . H21 . 3.192(8) no
O1 . H21 2_355 2.979(8) no
O1 . H22 2_355 3.415(8) no
O1 . H28 . 1.940(8) no
O1 . H28 2_345 3.218(9) no
O1 . H29 . 1.955(8) no
O1 . H43 . 0.950(7) no
O1 . H43 2_355 3.360(2) no
O2 . N2 2_455 2.814(5) yes
O2 . C7 2_455 3.570(6) yes
O2 . C9 1_565 3.503(7) yes
O2 . C10 1_565 3.434(7) yes
O2 . C11 2_455 3.502(6) yes
O2 . C20 . 2.388(6) yes
O2 . C20 2_455 3.443(5) yes
O2 . C21 . 1.413(6) yes
O2 . C21 2_455 3.268(6) yes
O2 . C22 . 3.013(5) yes
O2 . C27 . 3.477(6) yes
O2 . H6 . 3.346(6) no
O2 . H19 . 2.464(6) no
O2 . H19 2_455 3.456(6) no
O2 . H25 1_565 3.176(8) no
O2 . H30 1_565 2.788(7) no
O2 . H32 1_565 2.714(7) no
O2 . H32 2_455 3.380(6) no
O2 . H35 2_455 3.298(6) no
O2 . H36 . 1.949(7) no
O2 . H37 . 1.960(6) no
O2 . H37 2_455 2.460(6) no
O2 . H38 2_455 3.452(6) no
O2 . H39 2_455 3.106(6) no
O2 . H44 . 0.95(1) no
O3 . C5 . 2.418(6) yes
O3 . C6 . 1.441(6) yes
O3 . C7 . 2.344(5) yes
O3 . C8 . 2.943(6) yes
O3 . C23 . 3.556(6) yes
O3 . C28 . 1.395(6) yes
O3 . C29 . 2.365(6) yes
O3 . C30 . 2.755(7) yes
O3 . H10 . 2.797(6) no
O3 . H15 . 2.459(7) no
O3 . H17 . 2.571(6) no
O3 . H26 . 2.643(6) no
O3 . H27 . 2.530(6) no
O3 . H38 . 2.432(5) no
O3 . H39 . 3.167(5) no
O3 . H40 . 1.941(6) no
O3 . H41 . 1.928(7) no
O3 . H42 . 1.988(6) no
N1 . C1 . 1.492(6) yes
N1 . C2 . 2.363(7) yes
N1 . C3 . 2.367(8) yes
N1 . C4 . 1.479(7) yes
N1 . C5 . 2.494(6) yes
N1 . C12 . 1.472(6) yes
N1 . C13 . 2.440(7) yes
N1 . C14 . 2.556(7) yes
N1 . C15 . 3.351(7) yes
N1 . C19 . 3.492(8) yes
N1 . H1 . 3.549(8) no
N1 . H5 . 3.327(7) no
N1 . H16 . 2.016(6) no
N1 . H18 . 1.959(7) no
N1 . H20 . 2.028(7) no
N1 . H21 . 2.022(6) no
N1 . H22 . 2.823(8) no
N1 . H23 . 3.135(8) no
N1 . H24 . 2.787(7) no
N1 . H25 . 3.148(7) no
N1 . H26 . 2.613(6) no
N1 . H27 . 2.722(6) no
N1 . H28 . 3.253(7) no
N1 . H29 . 2.678(7) no
N1 . H43 . 2.366(6) no
N2 . C7 . 2.471(6) yes
N2 . C8 . 1.493(5) yes
N2 . C9 . 2.394(6) yes
N2 . C10 . 2.350(6) yes
N2 . C11 . 1.485(6) yes
N2 . C20 . 1.489(5) yes
N2 . C21 . 2.449(6) yes
N2 . C21 2_445 3.598(6) yes
N2 . C22 . 2.527(5) yes
N2 . C23 . 3.372(6) yes
N2 . C27 . 3.356(6) yes
N2 . H6 . 3.392(6) no
N2 . H10 . 3.423(6) no
N2 . H17 . 2.018(5) no
N2 . H19 . 1.983(6) no
N2 . H30 . 2.986(7) no
N2 . H31 . 3.065(6) no
N2 . H32 . 2.712(6) no
N2 . H33 . 3.163(6) no
N2 . H34 . 2.033(6) no
N2 . H35 . 2.027(6) no
N2 . H36 . 2.752(6) no
N2 . H37 . 2.519(6) no
N2 . H37 2_445 3.322(6) no
N2 . H38 . 2.546(5) no
N2 . H39 . 2.741(6) no
N2 . H44 2_445 2.197(5) no
C1 . C2 . 1.523(7) yes
C1 . C3 . 2.434(8) yes
C1 . C4 . 2.333(7) yes
C1 . C5 . 1.526(6) yes
C1 . C6 . 2.572(6) yes
C1 . C7 . 3.052(6) yes
C1 . C12 . 2.511(7) yes
C1 . C14 . 3.159(7) yes
C1 . H1 . 3.469(8) no
C1 . H16 . 0.95(1) no
C1 . H18 . 2.624(7) no
C1 . H20 . 2.646(7) no
C1 . H21 . 3.166(7) no
C1 . H22 . 3.079(8) no
C1 . H23 . 3.053(8) no
C1 . H24 . 2.049(7) no
C1 . H25 . 2.062(7) no
C1 . H26 . 2.034(7) no
C1 . H27 . 2.042(7) no
C1 . H38 . 3.401(7) no
C1 . H39 . 2.659(6) no
C1 . H42 . 2.813(6) no
C2 . C3 . 1.542(8) yes
C2 . C4 . 2.438(7) yes
C2 . C5 . 2.571(8) yes
C2 . C6 . 3.080(8) yes
C2 . C7 . 3.596(8) yes
C2 . H10 1_545 3.345(7) no
C2 . H15 1_545 3.567(9) no
C2 . H16 . 2.037(7) no
C2 . H19 1_545 3.484(7) no
C2 . H20 . 2.889(8) no
C2 . H21 . 3.208(7) no
C2 . H22 . 2.082(8) no
C2 . H23 . 2.070(8) no
C2 . H24 . 0.95(1) no
C2 . H25 . 0.95(1) no
C2 . H26 . 2.782(8) no
C2 . H27 . 3.365(8) no
C2 . H39 . 3.093(8) no
C2 . H42 . 2.824(7) no
C3 . C4 . 1.534(8) yes
C3 . H1 1_545 3.130(9) no
C3 . H2 1_545 3.59(1) no
C3 . H16 . 2.823(8) no
C3 . H19 1_545 3.588(8) no
C3 . H20 . 2.073(8) no
C3 . H21 . 2.071(8) no
C3 . H22 . 0.95(1) no
C3 . H23 . 0.95(1) no
C3 . H24 . 2.073(8) no
C3 . H25 . 2.084(8) no
C3 . H38 1_545 3.550(8) no
C4 . C12 . 2.514(8) yes
C4 . C13 . 3.077(8) yes
C4 . C14 . 3.120(8) yes
C4 . C15 . 3.308(9) yes
C4 . H1 1_545 3.447(9) no
C4 . H2 1_545 3.428(9) no
C4 . H5 . 2.971(8) no
C4 . H16 . 2.589(7) no
C4 . H18 . 3.278(8) no
C4 . H20 . 0.95(1) no
C4 . H21 . 0.950(8) no
C4 . H22 . 2.071(8) no
C4 . H23 . 2.070(8) no
C4 . H24 . 3.054(8) no
C4 . H25 . 3.088(8) no
C4 . H29 . 2.823(8) no
C4 . H43 . 2.963(8) no
C5 . C6 . 1.551(6) yes
C5 . C7 . 2.553(6) yes
C5 . C12 . 3.056(7) yes
C5 . C28 . 3.255(7) yes
C5 . H1 . 3.373(8) no
C5 . H16 . 2.043(6) no
C5 . H18 . 2.652(7) no
C5 . H24 . 2.599(8) no
C5 . H25 . 3.006(8) no
C5 . H26 . 0.95(1) no
C5 . H27 . 0.950(7) no
C5 . H38 . 2.774(7) no
C5 . H39 . 2.677(6) no
C5 . H41 . 3.042(7) no
C5 . H42 . 2.078(7) no
C6 . C7 . 1.505(6) yes
C6 . C8 . 2.516(6) yes
C6 . C9 . 3.246(7) yes
C6 . C28 . 2.409(6) yes
C6 . H16 . 2.795(6) no
C6 . H17 . 2.608(6) no
C6 . H24 . 2.999(8) no
C6 . H25 . 3.089(8) no
C6 . H26 . 2.062(6) no
C6 . H27 . 2.056(7) no
C6 . H30 . 3.081(7) no
C6 . H31 . 3.487(7) no
C6 . H38 . 2.016(6) no
C6 . H39 . 2.028(6) no
C6 . H40 . 2.623(6) no
C6 . H41 . 2.614(7) no
C6 . H42 . 0.950(7) no
C7 . C8 . 1.520(6) yes
C7 . C9 . 2.570(7) yes
C7 . C20 . 3.164(7) yes
C7 . C28 . 3.546(7) yes
C7 . H10 . 3.443(7) no
C7 . H16 . 2.778(6) no
C7 . H17 . 2.042(6) no
C7 . H19 . 2.816(7) no
C7 . H25 . 3.276(8) no
C7 . H26 . 3.348(6) no
C7 . H27 . 2.756(6) no
C7 . H30 . 2.540(7) no
C7 . H31 . 3.157(7) no
C7 . H36 2_445 3.582(6) no
C7 . H37 2_445 3.176(6) no
C7 . H38 . 0.950(7) no
C7 . H39 . 0.950(8) no
C7 . H42 . 2.031(6) no
C7 . H44 2_445 2.816(6) no
C8 . C9 . 1.549(7) yes
C8 . C10 . 2.469(7) yes
C8 . C11 . 2.392(6) yes
C8 . C20 . 2.494(6) yes
C8 . C22 . 3.057(6) yes
C8 . C23 . 3.323(6) yes
C8 . H10 . 3.150(6) no
C8 . H17 . 0.950(9) no
C8 . H19 . 2.618(6) no
C8 . H30 . 2.078(7) no
C8 . H31 . 2.079(7) no
C8 . H32 . 2.967(7) no
C8 . H33 . 3.209(7) no
C8 . H34 . 2.724(6) no
C8 . H35 . 3.209(6) no
C8 . H37 2_445 3.469(6) no
C8 . H38 . 2.033(6) no
C8 . H39 . 2.034(6) no
C8 . H42 . 2.631(6) no
C8 . H44 2_445 2.999(5) no
C9 . C10 . 1.528(7) yes
C9 . C11 . 2.414(7) yes
C9 . H4 1_554 3.552(9) no
C9 . H7 2_444 3.575(8) no
C9 . H17 . 2.078(7) no
C9 . H30 . 0.950(7) no
C9 . H31 . 0.95(1) no
C9 . H32 . 2.062(7) no
C9 . H33 . 2.075(7) no
C9 . H34 . 2.784(8) no
C9 . H35 . 3.227(7) no
C9 . H37 2_445 3.374(7) no
C9 . H38 . 3.351(7) no
C9 . H39 . 2.636(7) no
C9 . H42 . 2.902(7) no
C10 . C11 . 1.533(7) yes
C10 . H2 2_445 3.317(8) no
C10 . H7 2_444 3.339(7) no
C10 . H8 2_444 3.454(7) no
C10 . H17 . 3.036(7) no
C10 . H30 . 2.063(7) no
C10 . H31 . 2.053(7) no
C10 . H32 . 0.950(9) no
C10 . H33 . 0.950(8) no
C10 . H34 . 2.075(7) no
C10 . H35 . 2.080(8) no
C10 . H37 2_445 3.356(7) no
C10 . H39 . 3.557(7) no
C10 . H44 1_545 3.438(6) no
C11 . C20 . 2.517(6) yes
C11 . C21 . 3.025(7) yes
C11 . C22 . 3.089(7) yes
C11 . C27 . 3.312(7) yes
C11 . H6 . 3.078(7) no
C11 . H7 2_444 3.226(7) no
C11 . H8 2_444 3.103(7) no
C11 . H17 . 2.783(6) no
C11 . H19 . 3.292(6) no
C11 . H30 . 3.155(8) no
C11 . H31 . 2.913(7) no
C11 . H32 . 2.068(7) no
C11 . H33 . 2.068(7) no
C11 . H34 . 0.950(7) no
C11 . H35 . 0.95(1) no
C11 . H36 . 2.843(7) no
C11 . H37 . 3.128(7) no
C11 . H44 2_445 3.231(6) no
C12 . C13 . 1.533(7) yes
C12 . C14 . 1.522(7) yes
C12 . C15 . 2.572(7) yes
C12 . C19 . 2.505(8) yes
C12 . H1 . 2.629(8) no
C12 . H5 . 2.748(7) no
C12 . H16 . 2.692(7) no
C12 . H18 . 0.950(8) no
C12 . H20 . 2.696(8) no
C12 . H21 . 2.805(8) no
C12 . H26 . 3.249(7) no
C12 . H27 . 2.792(7) no
C12 . H28 . 2.051(7) no
C12 . H29 . 2.054(7) no
C12 . H43 . 2.558(7) no
C12 . H43 2_355 3.096(7) no
C13 . C14 . 2.540(8) yes
C13 . C15 . 3.081(9) yes
C13 . H5 . 2.897(9) no
C13 . H13 1_546 3.382(9) no
C13 . H18 . 2.008(7) no
C13 . H18 2_345 3.592(8) no
C13 . H20 . 3.387(8) no
C13 . H21 . 2.861(9) no
C13 . H28 . 0.950(8) no
C13 . H29 . 0.95(1) no
C13 . H43 . 1.930(8) no
C13 . H43 2_355 3.003(9) no
C14 . C15 . 1.398(7) yes
C14 . C16 . 2.416(8) yes
C14 . C17 . 2.801(9) yes
C14 . C18 . 2.433(9) yes
C14 . C19 . 1.392(8) yes
C14 . H1 . 2.030(8) no
C14 . H2 . 3.283(9) no
C14 . H4 . 3.272(8) no
C14 . H5 . 2.044(8) no
C14 . H11 1_556 3.253(8) no
C14 . H16 . 2.843(7) no
C14 . H18 . 2.008(7) no
C14 . H20 . 2.798(8) no
C14 . H21 . 3.523(8) no
C14 . H27 . 3.414(7) no
C14 . H28 . 2.694(7) no
C14 . H29 . 2.750(8) no
C14 . H43 2_355 3.553(7) no
C15 . C16 . 1.392(9) yes
C15 . C17 . 2.42(1) yes
C15 . C18 . 2.78(1) yes
C15 . C19 . 2.390(9) yes
C15 . H1 . 3.248(9) no
C15 . H3 . 3.28(1) no
C15 . H4 . 2.038(8) no
C15 . H5 . 0.950(9) no
C15 . H8 1_546 3.286(8) no
C15 . H11 1_556 3.174(9) no
C15 . H18 . 3.284(7) no
C15 . H20 . 2.702(8) no
C15 . H21 . 3.537(9) no
C15 . H28 . 3.217(9) no
C15 . H29 . 2.851(9) no
C15 . H40 1_556 3.539(8) no
C16 . C17 . 1.396(11) yes
C16 . C18 . 2.383(11) yes
C16 . C19 . 2.746(9) yes
C16 . C25 1_546 3.598(9) yes
C16 . H2 . 3.246(11) no
C16 . H3 . 2.05(1) no
C16 . H4 . 0.95(1) no
C16 . H5 . 2.04(1) no
C16 . H6 2_445 3.354(9) no
C16 . H8 1_546 3.068(9) no
C16 . H11 1_556 3.115(9) no
C16 . H31 1_556 3.499(9) no
C16 . H40 1_556 2.852(9) no
C17 . C18 . 1.36(1) yes
C17 . C19 . 2.380(9) yes
C17 . H1 . 3.231(9) no
C17 . H2 . 2.013(11) no
C17 . H3 . 0.95(1) no
C17 . H4 . 2.040(11) no
C17 . H5 . 3.277(11) no
C17 . H6 2_445 2.972(8) no
C17 . H7 2_445 3.247(8) no
C17 . H11 1_556 3.132(8) no
C17 . H40 1_556 3.29(1) no
C18 . C19 . 1.394(8) yes
C18 . H1 . 2.035(8) no
C18 . H2 . 0.95(1) no
C18 . H3 . 2.006(8) no
C18 . H4 . 3.236(11) no
C18 . H6 2_445 3.413(8) no
C18 . H11 1_556 3.189(8) no
C18 . H33 2_455 3.351(8) no
C19 . H1 . 0.95(1) no
C19 . H2 . 2.039(9) no
C19 . H3 . 3.240(9) no
C19 . H5 . 3.253(9) no
C19 . H11 1_556 3.234(8) no
C19 . H16 . 3.111(8) no
C19 . H18 . 2.486(8) no
C19 . H23 1_565 3.564(9) no
C19 . H27 . 3.234(8) no
C19 . H43 2_355 3.563(7) no
C20 . C21 . 1.534(6) yes
C20 . C22 . 1.523(6) yes
C20 . C23 . 2.513(6) yes
C20 . C27 . 2.563(6) yes
C20 . H6 . 2.725(6) no
C20 . H10 . 2.647(6) no
C20 . H17 . 2.566(6) no
C20 . H19 . 0.950(7) no
C20 . H25 1_565 3.573(7) no
C20 . H34 . 2.677(6) no
C20 . H35 . 2.820(7) no
C20 . H36 . 2.053(7) no
C20 . H37 . 2.061(6) no
C20 . H38 . 2.799(6) no
C20 . H44 . 3.227(6) no
C20 . H44 2_445 2.690(5) no
C21 . C22 . 2.565(6) yes
C21 . C27 . 3.035(6) yes
C21 . H6 . 2.762(6) no
C21 . H19 . 2.018(7) no
C21 . H32 2_455 3.381(7) no
C21 . H34 . 3.282(7) no
C21 . H35 . 2.816(7) no
C21 . H36 . 0.950(8) no
C21 . H37 . 0.950(7) no
C21 . H39 2_455 2.840(6) no
C21 . H44 . 1.948(6) no
C21 . H44 2_445 2.809(6) no
C22 . C23 . 1.388(6) yes
C22 . C24 . 2.410(6) yes
C22 . C25 . 2.794(6) yes
C22 . C26 . 2.428(6) yes
C22 . C27 . 1.405(6) yes
C22 . H6 . 2.048(6) no
C22 . H7 . 3.282(6) no
C22 . H9 . 3.260(6) no
C22 . H10 . 2.029(6) no
C22 . H17 . 2.632(6) no
C22 . H19 . 2.017(6) no
C22 . H30 1_565 3.180(7) no
C22 . H34 . 2.744(7) no
C22 . H35 . 3.546(7) no
C22 . H36 . 2.696(6) no
C22 . H37 . 3.366(6) no
C23 . C24 . 1.388(6) yes
C23 . C25 . 2.403(6) yes
C23 . C26 . 2.772(6) yes
C23 . C27 . 2.400(6) yes
C23 . H3 1_554 3.592(9) no
C23 . H6 . 3.258(6) no
C23 . H8 . 3.261(6) no
C23 . H9 . 2.028(6) no
C23 . H10 . 0.950(7) no
C23 . H17 . 2.613(6) no
C23 . H19 . 2.539(6) no
C23 . H24 1_565 3.573(7) no
C23 . H25 1_565 3.463(7) no
C23 . H30 1_565 3.333(7) no
C24 . C25 . 1.380(7) yes
C24 . C26 . 2.387(7) yes
C24 . C27 . 2.764(6) yes
C24 . H3 1_554 3.25(1) no
C24 . H4 1_564 3.18(1) no
C24 . H7 . 3.247(7) no
C24 . H8 . 2.032(7) no
C24 . H9 . 0.95(1) no
C24 . H10 . 2.038(6) no
C24 . H17 . 3.572(7) no
C24 . H31 1_565 3.433(8) no
C25 . C26 . 1.376(7) yes
C25 . C27 . 2.400(6) yes
C25 . H2 1_554 3.524(8) no
C25 . H3 1_554 3.36(1) no
C25 . H4 1_564 2.940(9) no
C25 . H6 . 3.255(7) no
C25 . H7 . 2.030(7) no
C25 . H8 . 0.950(8) no
C25 . H9 . 2.032(7) no
C25 . H10 . 3.259(7) no
C25 . H31 1_565 3.220(7) no
C25 . H33 2_454 3.184(7) no
C25 . H34 2_454 3.107(7) no
C26 . C27 . 1.394(6) yes
C26 . H3 2_455 3.285(8) no
C26 . H6 . 2.041(6) no
C26 . H7 . 0.950(8) no
C26 . H8 . 2.024(6) no
C26 . H9 . 3.246(7) no
C26 . H31 1_565 3.218(8) no
C26 . H33 1_565 3.397(8) no
C26 . H33 2_454 3.179(7) no
C26 . H34 2_454 3.075(7) no
C27 . H3 2_455 3.474(8) no
C27 . H6 . 0.95(1) no
C27 . H7 . 2.037(6) no
C27 . H8 . 3.257(6) no
C27 . H10 . 3.259(6) no
C27 . H19 . 3.275(6) no
C27 . H30 1_565 3.390(7) no
C27 . H31 1_565 3.462(7) no
C27 . H33 1_565 3.353(8) no
C27 . H34 . 2.673(7) no
C27 . H35 . 3.597(7) no
C27 . H36 . 2.705(6) no
C28 . C29 . 1.512(8) yes
C28 . C30 . 2.518(9) yes
C28 . C34 . 2.507(8) yes
C28 . H4 1_554 3.558(9) no
C28 . H10 . 3.474(8) no
C28 . H11 . 2.652(7) no
C28 . H13 2_344 3.501(9) no
C28 . H14 2_344 3.568(9) no
C28 . H15 . 2.665(9) no
C28 . H17 . 3.265(7) no
C28 . H26 . 3.080(7) no
C28 . H27 . 3.536(7) no
C28 . H40 . 0.950(8) no
C28 . H41 . 0.950(9) no
C28 . H42 . 2.461(7) no
C29 . C30 . 1.370(8) yes
C29 . C31 . 2.41(1) yes
C29 . C31 2_344 3.568(8) yes
C29 . C32 . 2.78(1) yes
C29 . C33 . 2.401(8) yes
C29 . C34 . 1.399(7) yes
C29 . H9 . 3.203(8) no
C29 . H10 . 3.269(7) no
C29 . H11 . 2.047(8) no
C29 . H12 . 3.257(8) no
C29 . H13 2_344 3.487(9) no
C29 . H14 . 3.27(1) no
C29 . H14 2_344 3.113(8) no
C29 . H15 . 2.010(8) no
C29 . H40 . 2.037(9) no
C29 . H41 . 2.037(9) no
C30 . C31 . 1.395(9) yes
C30 . C32 . 2.400(8) yes
C30 . C33 . 2.747(8) yes
C30 . C34 . 2.391(9) yes
C30 . H9 . 3.143(8) no
C30 . H10 . 3.036(7) no
C30 . H11 . 3.249(9) no
C30 . H13 . 3.266(9) no
C30 . H13 2_344 3.35(1) no
C30 . H14 . 2.05(1) no
C30 . H14 2_344 3.513(9) no
C30 . H15 . 0.950(9) no
C30 . H24 1_565 3.347(9) no
C30 . H40 . 3.232(9) no
C30 . H41 . 2.950(9) no
C31 . C32 . 1.391(9) yes
C31 . C33 . 2.39(1) yes
C31 . C34 . 2.783(11) yes
C31 . H9 . 3.120(8) no
C31 . H12 . 3.25(1) no
C31 . H13 . 2.048(9) no
C31 . H14 . 0.95(1) no
C31 . H15 . 2.040(8) no
C31 . H24 1_565 3.56(1) no
C31 . H41 2_354 2.914(9) no
C32 . C33 . 1.371(11) yes
C32 . C34 . 2.404(11) yes
C32 . H5 1_564 3.32(1) no
C32 . H9 . 3.149(8) no
C32 . H11 . 3.261(12) no
C32 . H12 . 2.02(1) no
C32 . H13 . 0.95(1) no
C32 . H14 . 2.04(1) no
C32 . H15 . 3.258(8) no
C32 . H26 2_354 3.466(9) no
C32 . H29 1_564 3.270(9) no
C32 . H41 2_354 2.839(9) no
C33 . C34 . 1.39(1) yes
C33 . H5 1_564 3.57(1) no
C33 . H9 . 3.216(9) no
C33 . H11 . 2.042(11) no
C33 . H12 . 0.95(1) no
C33 . H13 . 2.015(11) no
C33 . H14 . 3.247(11) no
C33 . H26 2_354 3.221(8) no
C33 . H29 1_564 3.328(9) no
C33 . H41 2_354 3.491(9) no
C34 . H9 . 3.250(8) no
C34 . H11 . 0.95(1) no
C34 . H12 . 2.026(8) no
C34 . H13 . 3.254(11) no
C34 . H14 2_344 3.161(9) no
C34 . H15 . 3.246(9) no
C34 . H40 . 2.591(8) no
C34 . H41 . 2.915(9) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C28 . O3 . C6 . C5 . -96.8(6) yes
C28 . O3 . C6 . C7 . 142.0(5) yes
C6 . O3 . C28 . C29 . -179.8(4) yes
C4 . N1 . C1 . C2 . 43.4(5) yes
C4 . N1 . C1 . C5 . 167.4(4) yes
C12 . N1 . C1 . C2 . 172.5(4) yes
C12 . N1 . C1 . C5 . -63.5(6) yes
C1 . N1 . C4 . C3 . -42.8(5) yes
C12 . N1 . C4 . C3 . -171.2(5) yes
C1 . N1 . C12 . C13 . 167.3(4) yes
C1 . N1 . C12 . C14 . -64.0(6) yes
C4 . N1 . C12 . C13 . -70.4(6) yes
C4 . N1 . C12 . C14 . 58.3(7) yes
C11 . N2 . C8 . C7 . 151.8(4) yes
C11 . N2 . C8 . C9 . 29.6(5) yes
C20 . N2 . C8 . C7 . -79.6(5) yes
C20 . N2 . C8 . C9 . 158.3(4) yes
C8 . N2 . C11 . C10 . -41.0(5) yes
C20 . N2 . C11 . C10 . -168.4(4) yes
C8 . N2 . C20 . C21 . 169.7(4) yes
C8 . N2 . C20 . C22 . -62.2(5) yes
C11 . N2 . C20 . C21 . -66.2(5) yes
C11 . N2 . C20 . C22 . 61.9(6) yes
N1 . C1 . C2 . C3 . -26.7(5) yes
C5 . C1 . C2 . C3 . -148.3(5) yes
N1 . C1 . C5 . C6 . -173.0(4) yes
C2 . C1 . C5 . C6 . -56.0(6) yes
C1 . C2 . C3 . C4 . 1.0(6) yes
C2 . C3 . C4 . N1 . 25.3(6) yes
C1 . C5 . C6 . O3 . -172.9(4) yes
C1 . C5 . C6 . C7 . -56.7(5) yes
O3 . C6 . C7 . C8 . -69.8(4) yes
C5 . C6 . C7 . C8 . 172.6(4) yes
C6 . C7 . C8 . N2 . 165.7(4) yes
C6 . C7 . C8 . C9 . -78.2(5) yes
N2 . C8 . C9 . C10 . -6.4(5) yes
C7 . C8 . C9 . C10 . -126.2(4) yes
C8 . C9 . C10 . C11 . -17.8(5) yes
C9 . C10 . C11 . N2 . 35.4(5) yes
N1 . C12 . C13 . O1 . -53.2(6) yes
C14 . C12 . C13 . O1 . 175.4(5) yes
N1 . C12 . C14 . C15 . -77.9(6) yes
N1 . C12 . C14 . C19 . 104.6(5) yes
C13 . C12 . C14 . C15 . 49.0(8) yes
C13 . C12 . C14 . C19 . -128.6(6) yes
C12 . C14 . C15 . C16 . -178.5(6) yes
C19 . C14 . C15 . C16 . -1.0(9) yes
C12 . C14 . C19 . C18 . 178.6(5) yes
C15 . C14 . C19 . C18 . 0.9(9) yes
C14 . C15 . C16 . C17 . 0.4(1) yes
C15 . C16 . C17 . C18 . 0.2(1) yes
C16 . C17 . C18 . C19 . -0.3(1) yes
C17 . C18 . C19 . C14 . -0.3(1) yes
N2 . C20 . C21 . O2 . -163.9(3) yes
C22 . C20 . C21 . O2 . 68.0(5) yes
N2 . C20 . C22 . C23 . 92.9(5) yes
N2 . C20 . C22 . C27 . -85.0(5) yes
C21 . C20 . C22 . C23 . -142.1(4) yes
C21 . C20 . C22 . C27 . 40.0(6) yes
C20 . C22 . C23 . C24 . -176.6(4) yes
C27 . C22 . C23 . C24 . 1.4(7) yes
C20 . C22 . C27 . C26 . 177.0(4) yes
C23 . C22 . C27 . C26 . -1.0(7) yes
C22 . C23 . C24 . C25 . -0.4(7) yes
C23 . C24 . C25 . C26 . -1.1(7) yes
C24 . C25 . C26 . C27 . 1.5(8) yes
C25 . C26 . C27 . C22 . -0.5(7) yes
O3 . C28 . C29 . C30 . -28.2(6) yes
O3 . C28 . C29 . C34 . 152.7(5) yes
C28 . C29 . C30 . C31 . 179.6(6) yes
C34 . C29 . C30 . C31 . -1.4(1) yes
C28 . C29 . C34 . C33 . -179.8(6) yes
C30 . C29 . C34 . C33 . 1.1(9) yes
C29 . C30 . C31 . C32 . 0.4(1) yes
C30 . C31 . C32 . C33 . 0.8(1) yes
C31 . C32 . C33 . C34 . -1.0(1) yes
C32 . C33 . C34 . C29 . 0.1(1) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658813
