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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/34/7233494.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_7233494
loop_
_publ_author_name
'Tomoyuki Kakinuma'
'Hirotaka Kojima'
'Minoru Ashizawa'
'Hidetoshi Matsumoto'
'Takehiko Mori'
_publ_section_title
;
 Correlation of mobility and molecular packing in organic transistors
 based on cycloalkyl naphthalene diimides
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5395
_journal_page_last               5401
_journal_paper_doi               10.1039/C3TC30920G
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C30 H34 N2 O4'
_chemical_formula_sum            'C30 H34 N2 O4'
_chemical_formula_weight         486.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.38(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.385(4)
_cell_length_b                   7.095(3)
_cell_length_c                   8.960(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.32
_cell_measurement_theta_min      15.12
_cell_volume                     1222.1(8)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        WinAFC
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8076
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_standards_decay_%        -0.856
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                1445
_reflns_number_total             3575
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_original_cell_volume        1222.2(7)
_cod_database_code               7233494
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-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 0.28557(11) -0.0102(4) 0.5116(3) 0.0508(7) Uani 1.0 4 d . . .
O17 O 0.38177(12) 0.0618(4) 0.0774(3) 0.0544(7) Uani 1.0 4 d . . .
N4 N 0.33209(12) 0.0433(4) 0.2944(3) 0.0387(6) Uani 1.0 4 d . . .
C2 C 0.40765(15) -0.0094(4) 0.5347(3) 0.0347(6) Uani 1.0 4 d . . .
C3 C 0.45937(15) 0.0357(4) 0.3012(3) 0.0355(6) Uani 1.0 4 d . . .
C5 C 0.38953(16) 0.0479(5) 0.2142(3) 0.0398(7) Uani 1.0 4 d . . .
C6 C 0.33714(15) 0.0077(5) 0.4493(4) 0.0392(7) Uani 1.0 4 d . . .
C7 C 0.41566(16) -0.0390(5) 0.6884(3) 0.0421(7) Uani 1.0 4 d . . .
C8 C 0.51773(15) 0.0506(5) 0.2293(3) 0.0398(7) Uani 1.0 4 d . . .
C9 C 0.26111(14) 0.0678(5) 0.2080(3) 0.0401(7) Uani 1.0 4 d . . .
C10 C 0.22490(14) 0.2364(5) 0.2689(4) 0.0426(7) Uani 1.0 4 d . . .
C11 C 0.22424(17) -0.1229(5) 0.1940(4) 0.0497(8) Uani 1.0 4 d . . .
C12 C 0.09005(16) 0.2367(6) 0.2206(4) 0.0563(9) Uani 1.0 4 d . . .
C13 C 0.15868(16) 0.3022(5) 0.1722(4) 0.0510(8) Uani 1.0 4 d . . .
C14 C 0.08503(18) 0.0331(6) 0.2675(5) 0.0592(10) Uani 1.0 4 d . . .
C15 C 0.15790(18) -0.1302(6) 0.0813(4) 0.0574(10) Uani 1.0 4 d . . .
C16 C 0.09007(19) -0.1174(6) 0.1475(5) 0.0709(11) Uani 1.0 4 d . . .
C18 C 0.46662(14) 0.0067(4) 0.4588(3) 0.0333(6) Uani 1.0 4 d . . .
H7 H 0.3766 -0.0513 0.7378 0.0505 Uiso 1.0 4 calc R . .
H8 H 0.5131 0.0685 0.1257 0.0478 Uiso 1.0 4 calc R . .
H9 H 0.2689 0.1024 0.1056 0.0482 Uiso 1.0 4 calc R . .
H10A H 0.2574 0.3409 0.2807 0.0511 Uiso 1.0 4 calc R . .
H10B H 0.2134 0.2047 0.3681 0.0511 Uiso 1.0 4 calc R . .
H11A H 0.2126 -0.1583 0.2923 0.0597 Uiso 1.0 4 calc R . .
H11B H 0.2565 -0.2164 0.1650 0.0597 Uiso 1.0 4 calc R . .
H12A H 0.0803 0.3152 0.3040 0.0675 Uiso 1.0 4 calc R . .
H12B H 0.0536 0.2599 0.1379 0.0675 Uiso 1.0 4 calc R . .
H13A H 0.1587 0.4389 0.1707 0.0612 Uiso 1.0 4 calc R . .
H13B H 0.1605 0.2595 0.0700 0.0612 Uiso 1.0 4 calc R . .
H14A H 0.0411 0.0164 0.3067 0.0710 Uiso 1.0 4 calc R . .
H14B H 0.1217 0.0096 0.3497 0.0710 Uiso 1.0 4 calc R . .
H15A H 0.1594 -0.0277 0.0102 0.0689 Uiso 1.0 4 calc R . .
H15B H 0.1580 -0.2471 0.0252 0.0689 Uiso 1.0 4 calc R . .
H16A H 0.0813 -0.2390 0.1908 0.0851 Uiso 1.0 4 calc R . .
H16B H 0.0531 -0.0950 0.0657 0.0851 Uiso 1.0 4 calc R . .
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C5 N4 C6 123.6(3) yes . . .
C5 N4 C9 118.0(3) yes . . .
C6 N4 C9 118.4(3) yes . . .
C6 C2 C7 120.3(3) yes . . .
C6 C2 C18 119.8(3) yes . . .
C7 C2 C18 119.9(3) yes . . .
C5 C3 C8 120.1(3) yes . . .
C5 C3 C18 120.1(3) yes . . .
C8 C3 C18 119.7(3) yes . . .
O17 C5 N4 120.9(3) yes . . .
O17 C5 C3 121.5(3) yes . . .
N4 C5 C3 117.6(3) yes . . .
O1 C6 N4 121.2(3) yes . . .
O1 C6 C2 120.9(3) yes . . .
N4 C6 C2 117.9(3) yes . . .
C2 C7 C8 120.7(3) yes . . 3_656
C3 C8 C7 120.3(3) yes . . 3_656
N4 C9 C10 109.9(3) yes . . .
N4 C9 C11 109.2(3) yes . . .
C10 C9 C11 119.5(3) yes . . .
C9 C10 C13 115.4(3) yes . . .
C9 C11 C15 115.4(3) yes . . .
C13 C12 C14 117.4(3) yes . . .
C10 C13 C12 116.6(3) yes . . .
C12 C14 C16 117.4(4) yes . . .
C11 C15 C16 116.0(3) yes . . .
C14 C16 C15 117.1(4) yes . . .
C2 C18 C3 120.7(3) yes . . .
C2 C18 C18 119.4(3) yes . . 3_656
C3 C18 C18 119.9(3) yes . . 3_656
C2 C7 H7 119.657 no . . .
C8 C7 H7 119.658 no 3_656 . .
C3 C8 H8 119.840 no . . .
C7 C8 H8 119.829 no 3_656 . .
N4 C9 H9 105.755 no . . .
C10 C9 H9 105.765 no . . .
C11 C9 H9 105.765 no . . .
C9 C10 H10A 108.424 no . . .
C9 C10 H10B 108.423 no . . .
C13 C10 H10A 108.414 no . . .
C13 C10 H10B 108.417 no . . .
H10A C10 H10B 107.466 no . . .
C9 C11 H11A 108.430 no . . .
C9 C11 H11B 108.421 no . . .
C15 C11 H11A 108.435 no . . .
C15 C11 H11B 108.438 no . . .
H11A C11 H11B 107.473 no . . .
C13 C12 H12A 107.948 no . . .
C13 C12 H12B 107.946 no . . .
C14 C12 H12A 107.951 no . . .
C14 C12 H12B 107.955 no . . .
H12A C12 H12B 107.231 no . . .
C10 C13 H13A 108.151 no . . .
C10 C13 H13B 108.149 no . . .
C12 C13 H13A 108.150 no . . .
C12 C13 H13B 108.151 no . . .
H13A C13 H13B 107.326 no . . .
C12 C14 H14A 107.959 no . . .
C12 C14 H14B 107.955 no . . .
C16 C14 H14A 107.956 no . . .
C16 C14 H14B 107.951 no . . .
H14A C14 H14B 107.224 no . . .
C11 C15 H15A 108.291 no . . .
C11 C15 H15B 108.286 no . . .
C16 C15 H15A 108.286 no . . .
C16 C15 H15B 108.281 no . . .
H15A C15 H15B 107.393 no . . .
C14 C16 H16A 108.023 no . . .
C14 C16 H16B 108.023 no . . .
C15 C16 H16A 108.031 no . . .
C15 C16 H16B 108.022 no . . .
H16A C16 H16B 107.257 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C6 1.213(4) yes . .
O17 C5 1.220(4) yes . .
N4 C5 1.401(4) yes . .
N4 C6 1.401(4) yes . .
N4 C9 1.500(4) yes . .
C2 C6 1.483(4) yes . .
C2 C7 1.382(4) yes . .
C2 C18 1.408(5) yes . .
C3 C5 1.475(4) yes . .
C3 C8 1.376(5) yes . .
C3 C18 1.416(4) yes . .
C7 C8 1.405(4) yes . 3_656
C9 C10 1.524(5) yes . .
C9 C11 1.528(5) yes . .
C10 C13 1.526(4) yes . .
C11 C15 1.531(5) yes . .
C12 C13 1.523(5) yes . .
C12 C14 1.512(6) yes . .
C14 C16 1.527(6) yes . .
C15 C16 1.513(6) yes . .
C18 C18 1.408(4) yes . 3_656
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.980 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C5 3.565(4) no . .
O1 C7 2.808(4) no . .
O1 C9 2.757(4) no . .
O1 C10 2.919(4) no . .
O1 C11 3.047(4) no . .
O17 C6 3.569(4) no . .
O17 C8 2.808(4) no . .
O17 C9 2.747(4) no . .
O17 C11 3.599(5) no . .
N4 C18 2.838(4) no . .
C2 C3 2.805(4) no . 3_656
C2 C5 2.876(4) no . .
C3 C6 2.867(5) no . .
C5 C10 3.552(5) no . .
C5 C11 3.409(5) no . .
C6 C10 3.013(4) no . .
C6 C11 3.097(5) no . .
C7 C18 2.788(5) no . 3_656
C8 C18 2.802(4) no . 3_656
C9 C12 3.542(5) no . .
C9 C14 3.530(5) no . .
C9 C16 3.543(5) no . .
C10 C14 3.070(5) no . .
C10 C15 3.274(5) no . .
C11 C13 3.269(5) no . .
C11 C14 3.066(5) no . .
C12 C15 3.238(6) no . .
C13 C15 3.174(6) no . .
C13 C16 3.256(6) no . .
O1 C10 3.342(4) no . 4_555
O1 C11 3.370(5) no . 4_545
O1 C13 3.348(4) no . 4_555
O17 C2 3.245(4) no . 4_554
O17 C6 3.338(4) no . 4_554
O17 C7 3.566(5) no . 4_554
C2 O17 3.245(4) no . 4_555
C3 C8 3.485(5) no . 2_645
C5 C7 3.532(5) no . 4_554
C6 O17 3.338(4) no . 4_555
C7 O17 3.566(5) no . 4_555
C7 C5 3.532(5) no . 4_555
C8 C3 3.485(5) no . 2_655
C10 O1 3.342(4) no . 4_554
C11 O1 3.370(5) no . 4_544
C13 O1 3.348(4) no . 4_554
O1 H7 2.5270 no . .
O1 H10A 3.2398 no . .
O1 H10B 2.3393 no . .
O1 H11A 2.5007 no . .
O1 H11B 3.4139 no . .
O1 H14B 3.3217 no . .
O17 H8 2.5267 no . .
O17 H9 2.2536 no . .
O17 H11B 3.3004 no . .
N4 H10A 2.5540 no . .
N4 H10B 2.7253 no . .
N4 H11A 2.7208 no . .
N4 H11B 2.5394 no . .
C2 H8 3.2559 no . 3_656
C3 H7 3.2461 no . 3_656
C5 H8 2.6217 no . .
C5 H9 2.4461 no . .
C5 H10A 3.4094 no . .
C5 H11B 3.1728 no . .
C6 H7 2.6335 no . .
C6 H9 3.2620 no . .
C6 H10A 3.1081 no . .
C6 H10B 2.7902 no . .
C6 H11A 2.8852 no . .
C6 H11B 3.2306 no . .
C9 H13A 3.2883 no . .
C9 H13B 2.5628 no . .
C9 H14B 3.1577 no . .
C9 H15A 2.5664 no . .
C9 H15B 3.2909 no . .
C10 H11A 2.8213 no . .
C10 H11B 3.4222 no . .
C10 H12A 2.9150 no . .
C10 H12B 3.3810 no . .
C10 H14B 2.7370 no . .
C10 H15A 3.1207 no . .
C11 H10A 3.4231 no . .
C11 H10B 2.8219 no . .
C11 H13B 3.1264 no . .
C11 H14B 2.7380 no . .
C11 H16A 2.8878 no . .
C11 H16B 3.3749 no . .
C12 H10A 3.3039 no . .
C12 H10B 2.5901 no . .
C12 H15A 3.0874 no . .
C12 H16A 3.3881 no . .
C12 H16B 2.7789 no . .
C13 H9 2.6939 no . .
C13 H11A 3.5547 no . .
C13 H14A 3.3862 no . .
C13 H14B 2.7650 no . .
C13 H15A 2.7551 no . .
C13 H16B 3.5412 no . .
C14 H10B 2.8134 no . .
C14 H11A 2.8047 no . .
C14 H13A 3.3768 no . .
C14 H13B 2.9183 no . .
C14 H15A 2.9043 no . .
C14 H15B 3.3841 no . .
C15 H9 2.6978 no . .
C15 H10B 3.5633 no . .
C15 H12B 3.5028 no . .
C15 H13B 2.7677 no . .
C15 H14A 3.3859 no . .
C15 H14B 2.7741 no . .
C16 H11A 2.5724 no . .
C16 H11B 3.2865 no . .
C16 H12A 3.3896 no . .
C16 H12B 2.7673 no . .
C16 H13B 3.1205 no . .
C18 H7 3.2540 no . .
C18 H8 3.2565 no . .
H7 H8 2.3278 no . 3_656
H9 H10A 2.3373 no . .
H9 H10B 2.8042 no . .
H9 H11A 2.8073 no . .
H9 H11B 2.3425 no . .
H9 H13A 3.3043 no . .
H9 H13B 2.3643 no . .
H9 H15A 2.3698 no . .
H9 H15B 3.3003 no . .
H10A H12A 3.4720 no . .
H10A H13A 2.1520 no . .
H10A H13B 2.5534 no . .
H10B H11A 2.6632 no . .
H10B H12A 2.6883 no . .
H10B H12B 3.5168 no . .
H10B H13A 2.5561 no . .
H10B H13B 2.7636 no . .
H10B H14A 3.5752 no . .
H10B H14B 2.2431 no . .
H11A H14A 3.5664 no . .
H11A H14B 2.2412 no . .
H11A H15A 2.7642 no . .
H11A H15B 2.5678 no . .
H11A H16A 2.6532 no . .
H11A H16B 3.5030 no . .
H11B H15A 2.5665 no . .
H11B H15B 2.1567 no . .
H11B H16A 3.4386 no . .
H12A H13A 2.2309 no . .
H12A H13B 2.7938 no . .
H12A H14A 2.2534 no . .
H12A H14B 2.3298 no . .
H12B H13A 2.3868 no . .
H12B H13B 2.2323 no . .
H12B H14A 2.3298 no . .
H12B H14B 2.8030 no . .
H12B H15A 3.2069 no . .
H12B H16B 2.5996 no . .
H13A H14B 3.5584 no . .
H13B H14B 3.2368 no . .
H13B H15A 2.1062 no . .
H13B H16B 3.2619 no . .
H14A H16A 2.2750 no . .
H14A H16B 2.3385 no . .
H14B H15A 3.2300 no . .
H14B H15B 3.5768 no . .
H14B H16A 2.3379 no . .
H14B H16B 2.8152 no . .
H15A H16A 2.7912 no . .
H15A H16B 2.2339 no . .
H15B H16A 2.2319 no . .
H15B H16B 2.3709 no . .
O1 H9 3.0426 no . 4_555
O1 H10A 2.8089 no . 4_555
O1 H11B 2.4831 no . 4_545
O1 H13A 3.0386 no . 4_555
O1 H13B 3.1059 no . 4_555
O1 H15B 3.0289 no . 4_545
O17 H7 3.1357 no . 1_554
O17 H8 3.0452 no . 3_655
O17 H10A 3.4221 no . 4_554
C3 H8 3.4077 no . 2_645
C5 H7 3.5409 no . 4_544
C5 H7 3.5883 no . 4_554
C6 H9 3.4414 no . 4_555
C6 H11B 3.3501 no . 4_545
C7 H10A 3.5663 no . 4_555
C7 H11B 3.5224 no . 4_545
C8 H8 3.2706 no . 3_655
C9 H10B 3.4659 no . 4_554
C10 H9 3.2364 no . 4_555
C10 H10B 3.5938 no . 4_554
C10 H13B 3.1152 no . 4_555
C10 H15A 3.3556 no . 4_555
C11 H13A 3.3548 no . 1_545
C11 H15B 3.5052 no . 4_545
C12 H13B 3.2507 no . 4_555
C12 H14A 3.2089 no . 2_555
C12 H15A 3.4510 no . 4_555
C12 H16A 3.5168 no . 2_555
C13 H10B 3.0495 no . 4_554
C13 H12A 3.5500 no . 4_554
C13 H13B 3.5861 no . 4_555
C13 H14B 3.1806 no . 4_554
C13 H15A 3.4232 no . 4_555
C13 H15B 3.4577 no . 1_565
C13 H16A 3.5976 no . 1_565
C14 H12A 3.5415 no . 2_545
C14 H12B 3.5046 no . 2_545
C14 H13B 3.2604 no . 4_555
C14 H15B 3.2571 no . 4_545
C15 H11A 3.2840 no . 4_544
C15 H12A 3.5319 no . 4_554
C15 H13A 3.1599 no . 1_545
C15 H14B 3.4161 no . 4_544
C16 H12A 3.4194 no . 2_545
C16 H13A 3.4142 no . 1_545
C16 H16B 3.5013 no . 3_555
C18 H8 3.2358 no . 2_645
C18 H8 3.4326 no . 4_555
H7 O17 3.1357 no . 1_556
H7 C5 3.5409 no . 4_545
H7 C5 3.5883 no . 4_555
H7 H10A 2.8170 no . 4_555
H7 H11B 2.8578 no . 4_545
H8 O17 3.0452 no . 3_655
H8 C3 3.4077 no . 2_655
H8 C8 3.2706 no . 3_655
H8 C18 3.2358 no . 2_655
H8 C18 3.4326 no . 4_554
H8 H8 2.4451 no . 3_655
H9 O1 3.0426 no . 4_554
H9 C6 3.4414 no . 4_554
H9 C10 3.2364 no . 4_554
H9 H10A 2.9191 no . 4_554
H9 H10B 2.6399 no . 4_554
H10A O1 2.8089 no . 4_554
H10A O17 3.4221 no . 4_555
H10A C7 3.5663 no . 4_554
H10A H7 2.8170 no . 4_554
H10A H9 2.9191 no . 4_555
H10A H11B 3.3072 no . 1_565
H10A H13B 3.4660 no . 4_555
H10A H15A 3.2556 no . 4_555
H10B C9 3.4659 no . 4_555
H10B C10 3.5938 no . 4_555
H10B C13 3.0495 no . 4_555
H10B H9 2.6399 no . 4_555
H10B H13A 3.2015 no . 4_555
H10B H13B 2.2065 no . 4_555
H10B H15A 2.8830 no . 4_555
H11A C15 3.2840 no . 4_545
H11A H11B 3.4546 no . 4_545
H11A H13A 3.1862 no . 1_545
H11A H15A 3.2175 no . 4_545
H11A H15B 2.5482 no . 4_545
H11B O1 2.4831 no . 4_544
H11B C6 3.3501 no . 4_544
H11B C7 3.5224 no . 4_544
H11B H7 2.8578 no . 4_544
H11B H10A 3.3072 no . 1_545
H11B H11A 3.4546 no . 4_544
H11B H13A 3.0992 no . 1_545
H12A C13 3.5500 no . 4_555
H12A C14 3.5415 no . 2_555
H12A C15 3.5319 no . 4_555
H12A C16 3.4194 no . 2_555
H12A H12B 3.1461 no . 4_555
H12A H13B 2.7247 no . 4_555
H12A H14A 2.8205 no . 2_555
H12A H15A 2.7044 no . 4_555
H12A H16A 3.3228 no . 1_565
H12A H16A 3.1615 no . 2_555
H12A H16B 3.0376 no . 2_555
H12A H16B 3.1682 no . 4_555
H12B C14 3.5046 no . 2_555
H12B H12A 3.1461 no . 4_554
H12B H14A 2.6757 no . 2_555
H12B H14A 3.3463 no . 4_554
H12B H14B 3.4575 no . 4_554
H12B H16A 3.1976 no . 2_555
H12B H16B 2.8295 no . 3_555
H13A O1 3.0386 no . 4_554
H13A C11 3.3548 no . 1_565
H13A C15 3.1599 no . 1_565
H13A C16 3.4142 no . 1_565
H13A H10B 3.2015 no . 4_554
H13A H11A 3.1862 no . 1_565
H13A H11B 3.0992 no . 1_565
H13A H14B 2.8960 no . 4_554
H13A H15A 3.1054 no . 4_555
H13A H15B 2.5800 no . 1_565
H13A H16A 2.7535 no . 1_565
H13B O1 3.1059 no . 4_554
H13B C10 3.1152 no . 4_554
H13B C12 3.2507 no . 4_554
H13B C13 3.5861 no . 4_554
H13B C14 3.2604 no . 4_554
H13B H10A 3.4660 no . 4_554
H13B H10B 2.2065 no . 4_554
H13B H12A 2.7247 no . 4_554
H13B H14A 3.4710 no . 4_554
H13B H14B 2.6002 no . 4_554
H13B H15B 3.5228 no . 1_565
H14A C12 3.2089 no . 2_545
H14A H12A 2.8205 no . 2_545
H14A H12B 2.6757 no . 2_545
H14A H12B 3.3463 no . 4_555
H14A H13B 3.4710 no . 4_555
H14A H15B 3.3882 no . 4_545
H14A H16A 2.9413 no . 2_555
H14A H16B 3.5743 no . 2_555
H14B C13 3.1806 no . 4_555
H14B C15 3.4161 no . 4_545
H14B H12B 3.4575 no . 4_555
H14B H13A 2.8960 no . 4_555
H14B H13B 2.6002 no . 4_555
H14B H15B 2.4801 no . 4_545
H15A C10 3.3556 no . 4_554
H15A C12 3.4510 no . 4_554
H15A C13 3.4232 no . 4_554
H15A H10A 3.2556 no . 4_554
H15A H10B 2.8830 no . 4_554
H15A H11A 3.2175 no . 4_544
H15A H12A 2.7044 no . 4_554
H15A H13A 3.1054 no . 4_554
H15A H16A 3.4807 no . 4_544
H15B O1 3.0289 no . 4_544
H15B C11 3.5052 no . 4_544
H15B C13 3.4577 no . 1_545
H15B C14 3.2571 no . 4_544
H15B H11A 2.5482 no . 4_544
H15B H13A 2.5800 no . 1_545
H15B H13B 3.5228 no . 1_545
H15B H14A 3.3882 no . 4_544
H15B H14B 2.4801 no . 4_544
H15B H16A 3.1710 no . 4_544
H16A C12 3.5168 no . 2_545
H16A C13 3.5976 no . 1_545
H16A H12A 3.3228 no . 1_545
H16A H12A 3.1615 no . 2_545
H16A H12B 3.1976 no . 2_545
H16A H13A 2.7535 no . 1_545
H16A H14A 2.9413 no . 2_545
H16A H15A 3.4807 no . 4_545
H16A H15B 3.1710 no . 4_545
H16B C16 3.5013 no . 3_555
H16B H12A 3.0376 no . 2_545
H16B H12A 3.1682 no . 4_554
H16B H12B 2.8295 no . 3_555
H16B H14A 3.5743 no . 2_545
H16B H16B 2.6111 no . 3_555
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N4 C6 O1 -173.9(3) no . . . .
C5 N4 C6 C2 5.5(4) no . . . .
C6 N4 C5 O17 173.0(3) no . . . .
C6 N4 C5 C3 -7.1(4) no . . . .
C5 N4 C9 C10 -121.9(3) no . . . .
C5 N4 C9 C11 105.2(3) no . . . .
C9 N4 C5 O17 -3.7(4) no . . . .
C9 N4 C5 C3 176.3(3) no . . . .
C6 N4 C9 C10 61.3(3) no . . . .
C6 N4 C9 C11 -71.6(3) no . . . .
C9 N4 C6 O1 2.8(4) no . . . .
C9 N4 C6 C2 -177.8(3) no . . . .
C6 C2 C7 C8 -178.4(3) no . . . 3_656
C7 C2 C6 O1 -2.5(5) no . . . .
C7 C2 C6 N4 178.1(3) no . . . .
C6 C2 C18 C3 -1.1(4) no . . . .
C6 C2 C18 C18 179.0(3) no . . . 3_656
C18 C2 C6 O1 178.2(3) no . . . .
C18 C2 C6 N4 -1.2(4) no . . . .
C7 C2 C18 C3 179.5(3) no . . . .
C7 C2 C18 C18 -0.3(4) no . . . 3_656
C18 C2 C7 C8 0.9(5) no . . . 3_656
C5 C3 C8 C7 -180.0(3) no . . . 3_656
C8 C3 C5 O17 3.7(5) no . . . .
C8 C3 C5 N4 -176.2(3) no . . . .
C5 C3 C18 C2 -0.5(4) no . . . .
C5 C3 C18 C18 179.4(3) no . . . 3_656
C18 C3 C5 O17 -175.6(3) no . . . .
C18 C3 C5 N4 4.4(4) no . . . .
C8 C3 C18 C2 -179.9(3) no . . . .
C8 C3 C18 C18 0.0(4) no . . . 3_656
C18 C3 C8 C7 -0.6(4) no . . . 3_656
C2 C7 C8 C3 -1.0(5) no . . 3_656 3_656
N4 C9 C10 C13 168.2(2) no . . . .
N4 C9 C11 C15 -167.6(3) no . . . .
C10 C9 C11 C15 64.8(4) no . . . .
C11 C9 C10 C13 -64.5(4) no . . . .
C9 C10 C13 C12 99.2(3) no . . . .
C9 C11 C15 C16 -100.5(4) no . . . .
C13 C12 C14 C16 -64.8(4) no . . . .
C14 C12 C13 C10 -43.5(4) no . . . .
C12 C14 C16 C15 63.6(4) no . . . .
C11 C15 C16 C14 45.2(5) no . . . .
C2 C18 C18 C2 180(244641) no . . 3_656 3_656
C2 C18 C18 C3 -0.1(4) no . . 3_656 3_656
C3 C18 C18 C2 0.1(4) no . . 3_656 3_656
C3 C18 C18 C3 180(182076) no . . 3_656 3_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 3877946
