#------------------------------------------------------------------------------
#$Date: 2024-11-12 10:14:12 +0200 (Tue, 12 Nov 2024) $
#$Revision: 295880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/80/7238066.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_7238066
loop_
_publ_author_name
'Tadashi Hasegawa'
'Kaori Ikeda'
'Yuko Yamazaki'
_publ_section_title
;
 [2+2]Photocycloaddition of 2-(dibenzylamino)ethyl 3-benzoylacrylate in a
 crystalline state: weak intermolecular interactions as important factors
 determining efficiency of the solid-state photoreaction
;
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3025
_journal_page_last               3028
_journal_paper_doi               10.1039/B105970J
_journal_year                    2001
_chemical_formula_sum            'C26 H25 N O3'
_chemical_formula_weight         399.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   'Fourier difference'
_audit_creation_date             2001-06-06
_audit_creation_method           ' by CrystalStructure v2.00'
_cell_angle_alpha                90.30(4)
_cell_angle_beta                 108
_cell_angle_gamma                105
_cell_formula_units_Z            2
_cell_length_a                   9.556(2)
_cell_length_b                   14.124(8)
_cell_length_c                   8.881(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      13.0
_cell_volume                     1096.4(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       ' MSC/AFC Diffractometer Control '
_computing_data_reduction        CrystalStructure
_computing_publication_material  ' CrystalStructure Ver. 2.00'
_computing_structure_refinement  ' CRYSTALS '
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.1
_diffrn_measurement_device_type  ' Rigaku AFC6S '
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.005
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4569
_diffrn_reflns_theta_max         27.56
_diffrn_standards_decay_%        1.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' orthogonal '
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       412.7(6)
_refine_ls_extinction_method
' Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   3.378
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4261
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0330
_reflns_number_total             4273
_reflns_observed_criterion       >-10.00sigma(I)
_cod_data_source_file            b105970j.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1092.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C26 H25 N O3 '
_cod_database_code               7238066
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
O1 O 0.5822(4) 0.4373(3) 0.7833(5) 0.137(2) Uani 1.00 1 d . . .
O2 O 0.6148(4) 0.3237(2) 0.9545(4) 0.091(1) Uani 1.00 1 d . . .
O3 O 1.0854(3) 0.3750(2) 0.8272(4) 0.113(1) Uani 1.00 1 d . . .
N1 N 0.3432(4) 0.1792(3) 0.7223(4) 0.069(1) Uani 1.00 1 d . . .
C1 C 0.5015(6) 0.0662(4) 0.7086(5) 0.069(2) Uani 1.00 1 d . . .
C5 C 0.1612(5) 0.2065(3) 0.4710(6) 0.065(2) Uani 1.00 1 d . . .
C6 C 1.1348(5) 0.5249(4) 0.7087(5) 0.070(2) Uani 1.00 1 d . . .
C8 C 0.2561(5) 0.2807(3) 0.4199(6) 0.074(2) Uani 1.00 1 d . . .
C9 C 1.0421(5) 0.4466(4) 0.7772(5) 0.078(2) Uani 1.00 1 d . . .
C10 C 0.0343(5) 0.1468(3) 0.3594(6) 0.079(2) Uani 1.00 1 d . . .
C11 C 0.1941(4) 0.1971(3) 0.6444(5) 0.074(2) Uani 1.00 1 d . . .
C12 C 1.2621(5) 0.5090(3) 0.6812(5) 0.082(2) Uani 1.00 1 d . . .
C13 C -0.0025(6) 0.1585(4) 0.2030(7) 0.099(2) Uani 1.00 1 d . . .
C14 C 0.3824(5) 0.1917(3) 0.8940(5) 0.086(2) Uani 1.00 1 d . . .
C15 C 0.3433(4) 0.0789(3) 0.6713(5) 0.083(2) Uani 1.00 1 d . . .
C16 C 0.2199(6) 0.2938(3) 0.2569(7) 0.085(2) Uani 1.00 1 d . . .
C17 C 0.6232(6) 0.1411(3) 0.7006(5) 0.082(2) Uani 1.00 1 d . . .
C18 C 0.0898(6) 0.2296(4) 0.1496(6) 0.089(2) Uani 1.00 1 d . . .
C19 C 0.7883(6) 0.0391(4) 0.7617(6) 0.102(2) Uani 1.00 1 d . . .
C20 C 0.8880(5) 0.4519(3) 0.7835(5) 0.083(2) Uani 1.00 1 d . . .
C21 C 0.8189(5) 0.3944(3) 0.8663(5) 0.082(2) Uani 1.00 1 d . . .
C22 C 1.3548(5) 0.5779(4) 0.6226(6) 0.093(2) Uani 1.00 1 d . . .
C23 C 1.1045(5) 0.6147(4) 0.6792(5) 0.085(2) Uani 1.00 1 d . . .
C24 C 0.4606(5) 0.3008(4) 0.9559(5) 0.096(2) Uani 1.00 1 d . . .
C25 C 0.6597(6) 0.3901(4) 0.8611(6) 0.089(2) Uani 1.00 1 d . . .
C26 C 0.7645(6) 0.1287(4) 0.7279(5) 0.095(2) Uani 1.00 1 d . . .
C27 C 0.5279(6) -0.0223(3) 0.7450(5) 0.094(2) Uani 1.00 1 d . . .
C28 C 0.6712(7) -0.0375(4) 0.7703(6) 0.105(2) Uani 1.00 1 d . . .
C29 C 1.3217(6) 0.6672(4) 0.5939(6) 0.102(2) Uani 1.00 1 d . . .
C30 C 1.1988(6) 0.6854(4) 0.6208(6) 0.107(3) Uani 1.00 1 d . . .
H1 H 0.9923(5) 0.6229(4) 0.6964(5) 0.103(2) Uiso 1.00 1 c . . .
H2 H 1.1670(6) 0.7524(4) 0.5949(6) 0.134(3) Uiso 1.00 1 c . . .
H3 H 1.4151(6) 0.7274(4) 0.5720(6) 0.118(3) Uiso 1.00 1 c . . .
H4 H 1.4357(5) 0.5473(4) 0.5786(6) 0.114(3) Uiso 1.00 1 c . . .
H5 H 1.2789(5) 0.4386(3) 0.6854(5) 0.100(2) Uiso 1.00 1 c . . .
H6 H 0.8398(5) 0.5028(3) 0.6995(5) 0.101(2) Uiso 1.00 1 c . . .
H7 H 0.8439(5) 0.3278(3) 0.9286(5) 0.100(2) Uiso 1.00 1 c . . .
H8 H 0.4510(5) 0.3036(4) 1.0664(5) 0.120(2) Uiso 1.00 1 c . . .
H9 H 0.3980(5) 0.3416(4) 0.8914(5) 0.120(2) Uiso 1.00 1 c . . .
H10 H 0.4749(5) 0.1528(3) 0.9482(5) 0.105(2) Uiso 1.00 1 c . . .
H11 H 0.2839(5) 0.1698(3) 0.9262(5) 0.105(2) Uiso 1.00 1 c . . .
H12 H 0.0994(4) 0.1312(3) 0.6541(5) 0.088(2) Uiso 1.00 1 c . . .
H13 H 0.1974(4) 0.2652(3) 0.7021(5) 0.088(2) Uiso 1.00 1 c . . .
H14 H -0.0348(5) 0.0845(3) 0.4107(6) 0.089(2) Uiso 1.00 1 c . . .
H15 H -0.0936(6) 0.1121(4) 0.1139(7) 0.114(3) Uiso 1.00 1 c . . .
H16 H 0.0635(6) 0.2448(4) 0.0228(6) 0.111(3) Uiso 1.00 1 c . . .
H17 H 0.3014(6) 0.3427(3) 0.2062(7) 0.114(3) Uiso 1.00 1 c . . .
H18 H 0.3036(4) 0.0822(3) 0.5367(5) 0.099(2) Uiso 1.00 1 c . . .
H19 H 0.2836(4) 0.0242(3) 0.7207(5) 0.099(2) Uiso 1.00 1 c . . .
H20 H 0.4324(6) -0.0845(3) 0.7476(5) 0.120(3) Uiso 1.00 1 c . . .
H21 H 0.6642(7) -0.1202(4) 0.7844(6) 0.140(3) Uiso 1.00 1 c . . .
H22 H 0.5899(6) 0.2082(3) 0.6726(5) 0.104(2) Uiso 1.00 1 c . . .
H23 H 0.3605(5) 0.3262(3) 0.5015(6) 0.092(2) Uiso 1.00 1 c . . .
H24 H 0.8993(6) 0.0258(4) 0.7837(6) 0.134(3) Uiso 1.00 1 c . . .
H25 H 0.8634(6) 0.1839(4) 0.7280(5) 0.118(3) 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 0.006 0.003
;
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)
;
O O 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.011 0.006
;
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
C24 . O2 . C25 . 119.3(4) yes
C11 . N1 . C14 . 110.5(3) yes
C11 . N1 . C15 . 111.2(3) yes
C14 . N1 . C15 . 109.9(3) yes
C15 . C1 . C17 . 121.9(4) yes
C15 . C1 . C27 . 120.9(5) yes
C17 . C1 . C27 . 117.2(5) yes
C8 . C5 . C10 . 118.1(4) yes
C8 . C5 . C11 . 119.6(5) yes
C10 . C5 . C11 . 122.2(5) yes
C9 . C6 . C12 . 118.2(5) yes
C9 . C6 . C23 . 122.9(5) yes
C12 . C6 . C23 . 118.8(5) yes
C5 . C8 . C16 . 119.8(4) yes
C5 . C8 . H23 . 120.9(3) no
C16 . C8 . H23 . 119.2(3) no
O3 . C9 . C6 . 121.7(5) yes
O3 . C9 . C20 . 117.8(5) yes
C6 . C9 . C20 . 120.4(4) yes
C5 . C10 . C13 . 122.9(5) yes
C5 . C10 . H14 . 113.7(3) no
C13 . C10 . H14 . 123.3(3) no
N1 . C11 . C5 . 113.5(3) yes
N1 . C11 . H12 . 109.0(2) no
C5 . C11 . H12 . 105.5(3) no
N1 . C11 . H13 . 106.3(2) no
C5 . C11 . H13 . 108.9(2) no
H12 . C11 . H13 . 113.81(4) no
C6 . C12 . C22 . 121.8(5) yes
C6 . C12 . H5 . 120.5(3) no
C22 . C12 . H5 . 116.7(3) no
C10 . C13 . C18 . 120.2(6) yes
C10 . C13 . H15 . 125.3(3) no
C18 . C13 . H15 . 114.3(4) no
N1 . C14 . C24 . 110.2(4) yes
N1 . C14 . H10 . 107.9(2) no
C24 . C14 . H10 . 104.5(2) no
N1 . C14 . H11 . 110.2(2) no
C24 . C14 . H11 . 107.6(2) no
H10 . C14 . H11 . 116.24(3) no
N1 . C15 . C1 . 113.5(3) yes
N1 . C15 . H18 . 99.2(2) no
C1 . C15 . H18 . 103.9(2) no
N1 . C15 . H19 . 113.4(2) no
C1 . C15 . H19 . 106.7(2) no
H18 . C15 . H19 . 119.98(3) no
C8 . C16 . C18 . 119.0(5) yes
C8 . C16 . H17 . 123.0(3) no
C18 . C16 . H17 . 116.8(4) no
C1 . C17 . C26 . 122.1(5) yes
C1 . C17 . H22 . 111.0(3) no
C26 . C17 . H22 . 126.9(3) no
C13 . C18 . C16 . 119.9(5) yes
C13 . C18 . H16 . 123.6(4) no
C16 . C18 . H16 . 116.3(4) no
C26 . C19 . C28 . 120.1(6) yes
C26 . C19 . H24 . 122.5(4) no
C28 . C19 . H24 . 117.4(4) no
C9 . C20 . C21 . 120.8(5) yes
C9 . C20 . H6 . 112.4(3) no
C21 . C20 . H6 . 126.4(3) no
C20 . C21 . C25 . 122.0(5) yes
C20 . C21 . H7 . 131.3(3) no
C25 . C21 . H7 . 105.1(3) no
C12 . C22 . C29 . 118.2(5) yes
C12 . C22 . H4 . 112.9(3) no
C29 . C22 . H4 . 127.4(3) no
C6 . C23 . C30 . 119.8(5) yes
C6 . C23 . H1 . 116.3(3) no
C30 . C23 . H1 . 123.7(3) no
O2 . C24 . C14 . 108.0(4) yes
O2 . C24 . H8 . 114.3(2) no
C14 . C24 . H8 . 102.6(2) no
O2 . C24 . H9 . 114.9(2) no
C14 . C24 . H9 . 109.0(2) no
H8 . C24 . H9 . 107.21(3) no
O1 . C25 . O2 . 124.4(6) yes
O1 . C25 . C21 . 125.7(6) yes
O2 . C25 . C21 . 109.9(5) yes
C17 . C26 . C19 . 120.0(5) yes
C17 . C26 . H25 . 125.7(3) no
C19 . C26 . H25 . 114.3(4) no
C1 . C27 . C28 . 121.9(5) yes
C1 . C27 . H20 . 119.2(3) no
C28 . C27 . H20 . 118.9(3) no
C19 . C28 . C27 . 118.8(5) yes
C19 . C28 . H21 . 130.7(4) no
C27 . C28 . H21 . 110.3(3) no
C22 . C29 . C30 . 121.4(5) yes
C22 . C29 . H3 . 115.4(3) no
C30 . C29 . H3 . 122.0(4) no
C23 . C30 . C29 . 120.0(5) yes
C23 . C30 . H2 . 116.7(3) no
C29 . C30 . H2 . 123.3(4) 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 . C25 . 1.189(5) yes
O2 . C24 . 1.426(4) yes
O2 . C25 . 1.330(5) yes
O3 . C9 . 1.227(4) yes
N1 . C11 . 1.465(4) yes
N1 . C14 . 1.449(4) yes
N1 . C15 . 1.486(4) yes
C1 . C15 . 1.504(4) yes
C1 . C17 . 1.369(5) yes
C1 . C27 . 1.360(5) yes
C5 . C8 . 1.373(4) yes
C5 . C10 . 1.364(4) yes
C5 . C11 . 1.487(5) yes
C6 . C9 . 1.484(5) yes
C6 . C12 . 1.385(5) yes
C6 . C23 . 1.382(5) yes
C8 . C16 . 1.405(5) yes
C8 . H23 . 1.0658(3) no
C9 . C20 . 1.513(5) yes
C10 . C13 . 1.344(5) yes
C10 . H14 . 1.1410(4) no
C11 . H12 . 1.1377(4) no
C11 . H13 . 1.0767(6) no
C12 . C22 . 1.357(5) yes
C12 . H5 . 1.0482(6) no
C13 . C18 . 1.345(5) yes
C13 . H15 . 1.0366(4) no
C14 . C24 . 1.536(4) yes
C14 . H10 . 1.1434(3) no
C14 . H11 . 1.0389(2) no
C15 . H18 . 1.13992(16) no
C15 . H19 . 1.0207(4) no
C16 . C18 . 1.389(5) yes
C16 . H17 . 1.1063(3) no
C17 . C26 . 1.354(5) yes
C17 . H22 . 1.0848(5) no
C18 . H16 . 1.1096(2) no
C19 . C26 . 1.363(5) yes
C19 . C28 . 1.357(5) yes
C19 . H24 . 1.0835(3) no
C20 . C21 . 1.289(4) yes
C20 . H6 . 1.1189(4) no
C21 . C25 . 1.493(5) yes
C21 . H7 . 1.1355(6) no
C22 . C29 . 1.384(5) yes
C22 . H4 . 1.1412(2) no
C23 . C30 . 1.378(5) yes
C23 . H1 . 1.1627(3) no
C24 . H8 . 1.01585(13) no
C24 . H9 . 0.9952(3) no
C26 . H25 . 1.0535(3) no
C27 . C28 . 1.391(5) yes
C27 . H20 . 1.0927(3) no
C28 . H21 . 1.1620(7) no
C29 . C30 . 1.356(5) yes
C29 . H3 . 1.1254(3) no
C30 . H2 . 1.0734(5) 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 . O2 . 2.230(4) yes
O1 . C12 1_455 3.336(5) yes
O1 . C20 . 2.873(5) yes
O1 . C21 . 2.390(5) yes
O1 . C22 1_455 3.330(6) yes
O1 . C24 . 2.715(5) yes
O1 . C25 . 1.189(5) yes
O1 . H4 1_455 2.697(6) no
O1 . H4 2_766 3.176(6) no
O1 . H5 1_455 2.759(5) no
O1 . H6 . 2.723(6) no
O1 . H7 . 3.219(5) no
O1 . H8 . 3.496(5) no
O1 . H9 . 2.378(5) no
O1 . H17 2_666 3.001(6) no
O1 . H22 . 3.402(6) no
O1 . H23 . 2.845(6) no
O2 . N1 . 2.992(5) yes
O2 . C6 2_767 3.462(5) yes
O2 . C14 . 2.397(5) yes
O2 . C17 . 3.451(5) yes
O2 . C20 . 3.522(6) yes
O2 . C21 . 2.312(5) yes
O2 . C23 2_767 3.437(5) yes
O2 . C24 . 1.426(4) yes
O2 . C25 . 1.330(5) yes
O2 . H7 . 2.258(5) no
O2 . H8 . 2.063(4) no
O2 . H9 . 2.054(4) no
O2 . H10 . 2.420(5) no
O2 . H11 . 3.262(5) no
O2 . H22 . 2.892(5) no
O3 . C6 . 2.371(5) yes
O3 . C9 . 1.227(4) yes
O3 . C11 1_655 3.525(5) yes
O3 . C12 . 2.795(6) yes
O3 . C18 1_656 3.529(6) yes
O3 . C20 . 2.351(5) yes
O3 . C21 . 2.758(5) yes
O3 . H5 . 2.530(6) no
O3 . H6 . 3.265(5) no
O3 . H7 . 2.660(5) no
O3 . H9 1_655 3.026(5) no
O3 . H13 1_655 2.527(5) no
O3 . H16 1_656 2.549(6) no
O3 . H17 1_656 3.460(6) no
O3 . H25 . 2.885(6) no
N1 . C1 . 2.500(5) yes
N1 . C5 . 2.468(5) yes
N1 . C8 . 3.038(6) yes
N1 . C10 . 3.553(6) yes
N1 . C11 . 1.465(4) yes
N1 . C14 . 1.449(4) yes
N1 . C15 . 1.486(4) yes
N1 . C17 . 2.929(6) yes
N1 . C24 . 2.448(5) yes
N1 . C25 . 3.521(6) yes
N1 . H8 . 3.240(5) no
N1 . H9 . 2.574(5) no
N1 . H10 . 2.104(5) no
N1 . H11 . 2.054(5) no
N1 . H12 . 2.128(4) no
N1 . H13 . 2.047(4) no
N1 . H18 . 2.012(5) no
N1 . H19 . 2.110(4) no
N1 . H22 . 2.462(6) no
N1 . H23 . 2.871(6) no
C1 . C14 . 3.058(6) yes
C1 . C15 . 1.504(4) yes
C1 . C17 . 1.369(5) yes
C1 . C19 . 2.763(7) yes
C1 . C26 . 2.383(6) yes
C1 . C27 . 1.360(5) yes
C1 . C28 . 2.405(6) yes
C1 . H10 . 2.562(6) no
C1 . H18 . 2.093(5) no
C1 . H19 . 2.046(5) no
C1 . H20 . 2.120(5) no
C1 . H21 . 3.366(7) no
C1 . H22 . 2.029(5) no
C1 . H25 . 3.366(6) no
C5 . C8 . 1.373(4) yes
C5 . C10 . 1.364(4) yes
C5 . C11 . 1.487(5) yes
C5 . C13 . 2.379(6) yes
C5 . C15 . 3.033(6) yes
C5 . C16 . 2.403(6) yes
C5 . C18 . 2.762(6) yes
C5 . H1 2_666 3.273(6) no
C5 . H2 2_666 3.214(7) no
C5 . H5 1_455 3.503(7) no
C5 . H12 . 2.100(5) no
C5 . H13 . 2.099(5) no
C5 . H14 . 2.101(5) no
C5 . H15 . 3.341(6) no
C5 . H17 . 3.417(6) no
C5 . H18 . 2.461(6) no
C5 . H19 . 3.599(6) no
C5 . H21 2_656 3.582(7) no
C5 . H23 . 2.127(5) no
C6 . C9 . 1.484(5) yes
C6 . C12 . 1.385(5) yes
C6 . C20 . 2.601(6) yes
C6 . C22 . 2.396(6) yes
C6 . C23 . 1.382(5) yes
C6 . C29 . 2.742(7) yes
C6 . C30 . 2.388(7) yes
C6 . H1 . 2.165(5) no
C6 . H2 . 3.338(7) no
C6 . H4 . 3.362(7) no
C6 . H5 . 2.120(5) no
C6 . H6 . 2.728(6) no
C8 . C10 . 2.347(6) yes
C8 . C11 . 2.472(6) yes
C8 . C13 . 2.742(6) yes
C8 . C16 . 1.405(5) yes
C8 . C18 . 2.407(6) yes
C8 . H1 2_666 2.958(6) no
C8 . H3 2_766 3.154(7) no
C8 . H4 2_766 3.281(7) no
C8 . H5 1_455 3.153(6) no
C8 . H6 2_666 3.496(6) no
C8 . H12 . 3.368(6) no
C8 . H13 . 2.732(6) no
C8 . H14 . 3.344(6) no
C8 . H16 . 3.392(6) no
C8 . H17 . 2.211(5) no
C8 . H18 . 3.091(6) no
C8 . H21 2_656 3.279(7) no
C8 . H23 . 1.0658(3) no
C9 . C12 . 2.463(7) yes
C9 . C20 . 1.513(5) yes
C9 . C21 . 2.439(6) yes
C9 . C21 2_767 3.542(6) yes
C9 . C23 . 2.519(7) yes
C9 . H1 . 2.715(7) no
C9 . H5 . 2.662(7) no
C9 . H6 . 2.198(5) no
C9 . H7 . 2.854(7) no
C9 . H13 1_655 3.439(6) no
C10 . C11 . 2.496(6) yes
C10 . C13 . 1.344(5) yes
C10 . C16 . 2.713(6) yes
C10 . C18 . 2.331(7) yes
C10 . H1 2_666 3.356(7) no
C10 . H2 2_666 2.797(7) no
C10 . H12 . 2.519(6) no
C10 . H13 . 3.176(6) no
C10 . H14 . 1.1410(4) no
C10 . H15 . 2.119(5) no
C10 . H16 . 3.360(7) no
C10 . H18 . 2.943(6) no
C10 . H19 2_556 3.211(6) no
C10 . H21 2_656 3.598(7) no
C10 . H23 . 3.323(6) no
C10 . H24 2_656 3.042(7) no
C11 . C14 . 2.395(5) yes
C11 . C15 . 2.434(5) yes
C11 . C24 . 3.139(6) yes
C11 . H5 1_455 3.280(6) no
C11 . H9 . 2.819(6) no
C11 . H10 . 3.353(5) no
C11 . H11 . 2.447(5) no
C11 . H12 . 1.1377(4) no
C11 . H13 . 1.0767(6) no
C11 . H14 . 2.627(6) no
C11 . H18 . 2.480(5) no
C11 . H19 . 2.813(5) no
C11 . H23 . 2.686(6) no
C11 . H25 1_455 3.426(6) no
C12 . C22 . 1.357(5) yes
C12 . C23 . 2.382(6) yes
C12 . C29 . 2.353(6) yes
C12 . C30 . 2.734(7) yes
C12 . H1 . 3.415(6) no
C12 . H3 . 3.335(7) no
C12 . H4 . 2.086(6) no
C12 . H5 . 1.0482(6) no
C12 . H6 2_766 3.202(6) no
C12 . H8 2_767 3.433(7) no
C12 . H9 1_655 3.305(6) no
C12 . H13 1_655 3.350(6) no
C12 . H23 1_655 3.505(6) no
C13 . C16 . 2.366(7) yes
C13 . C18 . 1.345(5) yes
C13 . H1 2_666 3.177(7) no
C13 . H2 2_666 3.171(8) no
C13 . H14 . 2.189(6) no
C13 . H15 . 1.0366(4) no
C13 . H16 . 2.165(6) no
C13 . H17 . 3.338(7) no
C13 . H19 2_556 3.437(7) no
C13 . H21 2_656 3.386(7) no
C13 . H24 2_656 3.010(7) no
C14 . C15 . 2.403(6) yes
C14 . C17 . 3.476(6) yes
C14 . C24 . 1.536(4) yes
C14 . C25 . 3.394(7) yes
C14 . H8 . 2.018(5) no
C14 . H9 . 2.084(5) no
C14 . H10 . 1.1434(3) no
C14 . H11 . 1.0389(2) no
C14 . H12 . 2.781(5) no
C14 . H13 . 2.493(5) no
C14 . H18 . 3.295(6) no
C14 . H19 . 2.592(6) no
C14 . H21 2_657 3.157(6) no
C14 . H22 . 3.170(6) no
C15 . C17 . 2.512(6) yes
C15 . C27 . 2.492(6) yes
C15 . H10 . 2.462(6) no
C15 . H11 . 2.873(6) no
C15 . H12 . 2.586(5) no
C15 . H13 . 3.334(5) no
C15 . H14 2_556 3.095(6) no
C15 . H18 . 1.13992(16) no
C15 . H19 . 1.0207(4) no
C15 . H20 . 2.686(6) no
C15 . H22 . 2.567(6) no
C16 . C18 . 1.389(5) yes
C16 . H1 2_666 2.731(6) no
C16 . H3 2_766 3.437(7) no
C16 . H4 2_766 3.324(7) no
C16 . H6 2_666 3.118(6) no
C16 . H8 1_554 3.152(6) no
C16 . H15 . 3.268(7) no
C16 . H16 . 2.128(6) no
C16 . H17 . 1.1063(3) no
C16 . H21 2_656 3.010(6) no
C16 . H23 . 2.138(5) no
C17 . C19 . 2.353(6) yes
C17 . C26 . 1.354(5) yes
C17 . C27 . 2.330(6) yes
C17 . C28 . 2.721(6) yes
C17 . H3 2_766 3.049(7) no
C17 . H7 . 3.135(6) no
C17 . H10 . 2.990(6) no
C17 . H18 . 2.828(6) no
C17 . H19 . 3.288(6) no
C17 . H20 . 3.326(6) no
C17 . H22 . 1.0848(5) no
C17 . H24 . 3.351(6) no
C17 . H25 . 2.146(5) no
C18 . H1 2_666 2.888(7) no
C18 . H7 1_454 3.189(6) no
C18 . H11 1_554 3.347(6) no
C18 . H14 . 3.387(7) no
C18 . H15 . 2.007(6) no
C18 . H16 . 1.1096(2) no
C18 . H17 . 2.130(6) no
C18 . H21 2_656 3.054(7) no
C18 . H23 . 3.368(6) no
C19 . C26 . 1.363(5) yes
C19 . C27 . 2.365(7) yes
C19 . C28 . 1.357(5) yes
C19 . H12 1_655 3.344(7) no
C19 . H15 1_656 3.044(7) no
C19 . H16 1_656 3.578(8) no
C19 . H18 2_656 2.903(7) no
C19 . H20 . 3.349(7) no
C19 . H21 . 2.291(6) no
C19 . H22 . 3.379(6) no
C19 . H24 . 1.0835(3) no
C19 . H25 . 2.038(6) no
C20 . C21 . 1.289(4) yes
C20 . C22 2_766 3.578(6) yes
C20 . C23 . 3.020(7) yes
C20 . C25 . 2.435(7) yes
C20 . C29 2_766 3.468(6) yes
C20 . H1 . 2.579(7) no
C20 . H6 . 1.1189(4) no
C20 . H7 . 2.210(5) no
C21 . C25 . 1.493(5) yes
C21 . H6 . 2.151(5) no
C21 . H7 . 1.1355(6) no
C21 . H16 1_656 3.532(6) no
C21 . H22 . 3.034(6) no
C21 . H25 . 3.388(7) no
C22 . C23 . 2.767(6) yes
C22 . C29 . 1.384(5) yes
C22 . C30 . 2.390(7) yes
C22 . H2 . 3.381(7) no
C22 . H3 . 2.126(6) no
C22 . H4 . 1.1412(2) no
C22 . H5 . 2.054(6) no
C22 . H6 2_766 2.908(6) no
C22 . H8 2_767 2.994(7) no
C22 . H17 2_766 3.043(7) no
C22 . H23 2_766 3.223(7) no
C23 . C29 . 2.368(7) yes
C23 . C30 . 1.378(5) yes
C23 . H1 . 1.1627(3) no
C23 . H2 . 2.093(6) no
C23 . H3 . 3.396(7) no
C23 . H5 . 3.334(6) no
C23 . H6 . 2.664(7) no
C23 . H7 2_767 3.423(6) no
C24 . C25 . 2.379(6) yes
C24 . H5 1_455 3.436(6) no
C24 . H8 . 1.01585(13) no
C24 . H9 . 0.9952(3) no
C24 . H10 . 2.132(5) no
C24 . H11 . 2.098(5) no
C24 . H13 . 2.726(5) no
C24 . H17 1_556 3.192(6) no
C24 . H22 . 3.511(6) no
C25 . H6 . 2.769(7) no
C25 . H7 . 2.098(6) no
C25 . H8 . 3.131(6) no
C25 . H9 . 2.512(6) no
C25 . H10 . 3.563(7) no
C25 . H22 . 2.863(7) no
C25 . H23 . 3.475(7) no
C26 . C27 . 2.710(6) yes
C26 . C28 . 2.357(7) yes
C26 . H2 2_766 3.479(7) no
C26 . H7 . 3.103(6) no
C26 . H12 1_655 3.453(6) no
C26 . H15 1_656 3.304(7) no
C26 . H16 1_656 3.241(7) no
C26 . H18 2_656 3.572(7) no
C26 . H21 . 3.473(7) no
C26 . H22 . 2.185(5) no
C26 . H24 . 2.149(5) no
C26 . H25 . 1.0535(3) no
C27 . C28 . 1.391(5) yes
C27 . H3 1_445 3.592(7) no
C27 . H10 . 3.289(7) no
C27 . H10 2_657 3.301(6) no
C27 . H18 . 3.069(6) no
C27 . H18 2_656 3.576(7) no
C27 . H19 . 2.535(6) no
C27 . H20 . 1.0927(3) no
C27 . H21 . 2.099(6) no
C27 . H22 . 3.256(6) no
C27 . H24 . 3.337(7) no
C28 . H10 2_657 3.446(6) no
C28 . H11 2_657 3.271(6) no
C28 . H15 1_656 3.457(8) no
C28 . H18 2_656 2.892(7) no
C28 . H20 . 2.144(6) no
C28 . H21 . 1.1620(7) no
C28 . H24 . 2.090(6) no
C28 . H25 . 3.270(7) no
C29 . C30 . 1.356(5) yes
C29 . H1 . 3.447(7) no
C29 . H2 . 2.143(6) no
C29 . H3 . 1.1254(3) no
C29 . H4 . 2.267(6) no
C29 . H5 . 3.284(7) no
C29 . H6 2_766 3.223(7) no
C29 . H8 2_767 3.065(6) no
C29 . H17 2_766 3.522(7) no
C29 . H20 1_665 3.516(7) no
C29 . H22 2_766 3.149(7) no
C29 . H23 2_766 3.378(7) no
C30 . H1 . 2.243(6) no
C30 . H2 . 1.0734(5) no
C30 . H3 . 2.174(6) no
C30 . H4 . 3.455(7) no
C30 . H8 2_767 3.584(6) no
C30 . H20 1_665 3.369(7) no
C30 . H25 2_766 3.584(7) no
H1 . H2 . 2.507(5) no
H1 . H5 2_766 3.499(6) no
H1 . H6 . 1.928(7) no
H1 . H7 2_767 3.188(6) no
H1 . H16 2_666 3.362(7) no
H1 . H17 2_666 3.333(6) no
H1 . H23 2_666 3.545(6) no
H2 . H3 . 2.556(5) no
H2 . H12 2_666 3.579(6) no
H2 . H13 2_666 3.596(6) no
H2 . H14 2_666 2.899(6) no
H2 . H15 2_666 3.554(8) no
H2 . H20 1_665 2.880(7) no
H2 . H25 2_766 2.960(7) no
H3 . H4 . 2.604(5) no
H3 . H8 2_767 3.144(6) no
H3 . H17 2_766 3.210(7) no
H3 . H20 1_665 3.012(7) no
H3 . H21 1_665 2.879(7) no
H3 . H22 2_766 2.350(7) no
H3 . H23 2_766 2.708(7) no
H4 . H4 2_866 2.68(1) no
H4 . H5 . 2.277(5) no
H4 . H6 2_766 2.907(6) no
H4 . H8 2_767 3.483(7) no
H4 . H17 2_766 2.697(7) no
H4 . H23 1_655 3.036(7) no
H4 . H23 2_766 2.556(7) no
H5 . H6 2_766 3.429(6) no
H5 . H9 1_655 2.464(6) no
H5 . H13 1_655 2.385(6) no
H5 . H23 1_655 2.687(6) no
H6 . H7 . 3.210(6) no
H6 . H17 2_666 3.088(6) no
H7 . H15 1_656 3.570(7) no
H7 . H16 1_656 2.587(6) no
H7 . H22 . 2.872(6) no
H7 . H25 . 2.776(6) no
H8 . H9 . 1.6188(4) no
H8 . H10 . 2.465(5) no
H8 . H11 . 2.192(5) no
H8 . H13 . 3.319(6) no
H8 . H16 1_556 3.467(7) no
H8 . H17 1_556 2.326(6) no
H8 . H21 2_657 3.019(7) no
H9 . H10 . 2.954(6) no
H9 . H11 . 2.447(5) no
H9 . H13 . 2.129(6) no
H9 . H17 1_556 3.207(6) no
H9 . H23 . 3.368(6) no
H10 . H11 . 1.8539(4) no
H10 . H18 . 3.518(6) no
H10 . H19 . 2.571(6) no
H10 . H20 2_657 2.828(6) no
H10 . H21 2_657 3.047(6) no
H10 . H22 . 3.009(6) no
H11 . H12 . 2.460(5) no
H11 . H13 . 2.459(5) no
H11 . H16 1_556 2.933(6) no
H11 . H17 1_556 3.411(7) no
H11 . H19 . 2.741(6) no
H11 . H21 2_657 2.598(6) no
H11 . H24 1_455 3.513(7) no
H12 . H13 . 1.855(1) no
H12 . H14 . 2.135(6) no
H12 . H14 2_556 2.959(6) no
H12 . H18 . 2.712(5) no
H12 . H19 . 2.550(5) no
H12 . H24 1_455 2.662(7) no
H12 . H25 1_455 2.808(6) no
H13 . H14 . 3.387(6) no
H13 . H16 1_556 3.454(6) no
H13 . H18 . 3.486(6) no
H13 . H23 . 2.717(6) no
H13 . H25 1_455 3.175(6) no
H14 . H14 2_556 2.980(9) no
H14 . H15 . 2.571(5) no
H14 . H18 . 3.083(6) no
H14 . H18 2_556 3.149(6) no
H14 . H19 2_556 2.384(6) no
H14 . H24 2_656 3.086(7) no
H15 . H16 . 2.388(5) no
H15 . H19 2_556 3.001(7) no
H15 . H24 1_454 3.144(7) no
H15 . H24 2_656 2.991(7) no
H15 . H25 1_454 3.510(8) no
H16 . H17 . 2.393(5) no
H16 . H21 2_656 3.532(7) no
H16 . H24 1_454 3.437(8) no
H16 . H25 1_454 2.688(7) no
H17 . H21 2_656 3.244(7) no
H17 . H23 . 2.530(5) no
H18 . H19 . 1.8720(5) no
H18 . H20 . 3.272(6) no
H18 . H21 2_656 2.999(7) no
H18 . H22 . 2.727(6) no
H18 . H23 . 3.375(6) no
H18 . H24 2_656 3.020(7) no
H19 . H20 . 2.321(6) no
H19 . H22 . 3.502(6) no
H20 . H21 . 2.325(5) no
H21 . H24 . 2.617(5) no
H22 . H23 . 3.125(6) no
H22 . H25 . 2.620(5) no
H24 . H25 . 2.380(5) 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
C25 . O2 . C24 . C14 . 116.8(8) yes
C24 . O2 . C25 . O1 . 4.6(1) yes
C24 . O2 . C25 . C21 . -174.1(6) yes
C14 . N1 . C11 . C5 . 167.8(5) yes
C15 . N1 . C11 . C5 . -69.8(7) yes
C11 . N1 . C14 . C24 . -85.4(6) yes
C15 . N1 . C14 . C24 . 151.5(5) yes
C11 . N1 . C15 . C1 . 163.6(5) yes
C14 . N1 . C15 . C1 . -73.7(7) yes
C17 . C1 . C15 . N1 . -35.5(9) yes
C27 . C1 . C15 . N1 . 147.5(6) yes
C15 . C1 . C17 . C26 . -177.3(6) yes
C27 . C1 . C17 . C26 . -0.2(1) yes
C15 . C1 . C27 . C28 . 175.9(6) yes
C17 . C1 . C27 . C28 . -1.2(1) yes
C10 . C5 . C8 . C16 . 0.7(1) yes
C11 . C5 . C8 . C16 . -175.9(5) yes
C8 . C5 . C10 . C13 . -1.0(1) yes
C11 . C5 . C10 . C13 . 175.5(6) yes
C8 . C5 . C11 . N1 . -61.1(8) yes
C10 . C5 . C11 . N1 . 122.5(7) yes
C12 . C6 . C9 . O3 . 9.0(1) yes
C12 . C6 . C9 . C20 . -169.5(6) yes
C23 . C6 . C9 . O3 . -167.5(7) yes
C23 . C6 . C9 . C20 . 14.0(1) yes
C9 . C6 . C12 . C22 . -178.3(6) yes
C23 . C6 . C12 . C22 . -1.7(1) yes
C9 . C6 . C23 . C30 . 177.7(6) yes
C12 . C6 . C23 . C30 . 1.2(1) yes
C5 . C8 . C16 . C18 . -1.5(1) yes
O3 . C9 . C20 . C21 . 13.4(9) yes
C6 . C9 . C20 . C21 . -168.0(6) yes
C5 . C10 . C13 . C18 . 2.2(1) yes
C6 . C12 . C22 . C29 . 1.6(1) yes
C10 . C13 . C18 . C16 . -2.9(1) yes
N1 . C14 . C24 . O2 . -76.4(6) yes
C8 . C16 . C18 . C13 . 2.6(1) yes
C1 . C17 . C26 . C19 . 1.2(1) yes
C28 . C19 . C26 . C17 . -0.9(1) yes
C26 . C19 . C28 . C27 . -0.4(1) yes
C9 . C20 . C21 . C25 . -173.2(6) yes
C20 . C21 . C25 . O1 . 0.0(1) yes
C20 . C21 . C25 . O2 . 178.7(6) yes
C12 . C22 . C29 . C30 . -1.0(1) yes
C6 . C23 . C30 . C29 . -0.7(1) yes
C1 . C27 . C28 . C19 . 1.5(1) yes
C22 . C29 . C30 . C23 . 0.6(1) yes
