#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/20/2212073.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_2212073
loop_
_publ_author_name
'Li, Jian'
'Liang, Zu-Pei'
'Sun, Xiao-Zheng'
_publ_section_title
;
 2-(1-Naphthyl)isoindoline-1,3-dione
;
_journal_coeditor_code           BV2044
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_page_last               o1004
_journal_paper_doi               10.1107/S1600536807003741
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H11 N O2'
_chemical_formula_moiety         'C18 H11 N O2'
_chemical_formula_sum            'C18 H11 N O2'
_chemical_formula_weight         273.28
_chemical_name_systematic
;
2-(1-Naphthyl)isoindoline-1,3-dione
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   16.029(13)
_cell_length_b                   8.709(7)
_cell_length_c                   29.04(2)
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.54
_cell_volume                     4054(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19648
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'none, Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+0.621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                1981
_reflns_number_total             3660
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv2044.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4055(6)
_cod_database_code               2212073
_cod_database_fobs_code          2212073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
O O1 0.0721(4) 0.6127(9) 0.0711(3) 0.077(2) Uani d . 1
O O2 0.1807(4) 0.2751(8) 0.1750(3) 0.074(2) Uani d . 1
O O3 0.1951(3) 0.2727(7) 0.3871(2) 0.0655(18) Uani d . 1
O O4 0.0900(3) 0.6222(8) 0.4902(2) 0.0704(19) Uani d . 1
O O5 0.3318(3) -0.0368(6) 0.3015(3) 0.098(2) Uani d U 1
O O6 0.0967(3) 0.2553(5) 0.2848(3) 0.0756(17) Uani d . 1
N N1 0.1482(4) 0.4558(8) 0.1196(3) 0.0555(19) Uani d . 1
N N2 0.1627(4) 0.4611(7) 0.4407(2) 0.0466(17) Uani d . 1
N N3 0.2023(3) 0.0764(6) 0.2929(3) 0.076(3) Uani d . 1
C C1 0.0756(5) 0.5064(12) 0.0980(4) 0.059(3) Uani d . 1
C C2 0.0058(4) 0.4085(9) 0.1145(3) 0.0432(19) Uani d . 1
C C3 -0.0778(5) 0.4090(11) 0.1044(3) 0.062(3) Uani d . 1
H H3 -0.0993 0.4740 0.0819 0.075 Uiso calc R 1
C C4 -0.1291(6) 0.3103(13) 0.1284(4) 0.074(3) Uani d . 1
H H4 -0.1858 0.3074 0.1217 0.089 Uiso calc R 1
C C5 -0.0981(6) 0.2181(12) 0.1615(4) 0.070(3) Uani d . 1
H H5 -0.1345 0.1546 0.1776 0.084 Uiso calc R 1
C C6 -0.0138(5) 0.2145(10) 0.1724(3) 0.063(3) Uani d . 1
H H6 0.0068 0.1510 0.1955 0.076 Uiso calc R 1
C C7 0.0385(5) 0.3107(10) 0.1471(3) 0.052(2) Uani d . 1
C C8 0.1303(5) 0.3369(10) 0.1515(3) 0.049(2) Uani d . 1
C C9 0.2286(5) 0.5320(10) 0.1159(3) 0.051(2) Uani d . 1
C C10 0.2572(5) 0.6094(11) 0.1541(3) 0.060(2) Uani d . 1
H H10 0.2264 0.6118 0.1813 0.072 Uiso calc R 1
C C11 0.3350(6) 0.6851(11) 0.1507(4) 0.068(3) Uani d . 1
H H11 0.3560 0.7379 0.1760 0.082 Uiso calc R 1
C C12 0.3795(6) 0.6818(12) 0.1110(4) 0.071(3) Uani d . 1
H H12 0.4305 0.7323 0.1092 0.085 Uiso calc R 1
C C13 0.3487(4) 0.6027(10) 0.0730(3) 0.052(2) Uani d . 1
C C14 0.3936(6) 0.6023(12) 0.0302(5) 0.074(3) Uani d . 1
H H14 0.4423 0.6597 0.0276 0.089 Uiso calc R 1
C C15 0.3657(6) 0.5184(12) -0.0071(4) 0.079(3) Uani d . 1
H H15 0.3962 0.5135 -0.0343 0.095 Uiso calc R 1
C C16 0.2920(6) 0.4434(11) -0.0024(4) 0.071(3) Uani d . 1
H H16 0.2720 0.3896 -0.0278 0.086 Uiso calc R 1
C C17 0.2448(5) 0.4408(10) 0.0367(3) 0.055(2) Uani d . 1
H H17 0.1955 0.3850 0.0382 0.066 Uiso calc R 1
C C18 0.2726(4) 0.5230(11) 0.0737(3) 0.050(2) Uani d . 1
C C19 0.1435(5) 0.3400(10) 0.4104(3) 0.057(2) Uani d . 1
C C20 0.0523(4) 0.3164(9) 0.4144(3) 0.045(2) Uani d . 1
C C21 0.0012(5) 0.2159(11) 0.3921(3) 0.062(3) Uani d . 1
H H21 0.0222 0.1474 0.3705 0.075 Uiso calc R 1
C C22 -0.0836(5) 0.2187(11) 0.4029(4) 0.068(3) Uani d . 1
H H22 -0.1199 0.1529 0.3876 0.082 Uiso calc R 1
C C23 -0.1147(5) 0.3192(11) 0.4363(4) 0.063(3) Uani d . 1
H H23 -0.1714 0.3188 0.4432 0.076 Uiso calc R 1
C C24 -0.0620(5) 0.4192(11) 0.4594(3) 0.061(3) Uani d . 1
H H24 -0.0819 0.4858 0.4819 0.074 Uiso calc R 1
C C25 0.0227(4) 0.4154(10) 0.4472(3) 0.050(2) Uani d . 1
C C26 0.0909(5) 0.5143(11) 0.4633(3) 0.047(2) Uani d . 1
C C27 0.2440(4) 0.5343(10) 0.4426(3) 0.049(2) Uani d . 1
C C28 0.2735(5) 0.6094(9) 0.4060(3) 0.057(2) Uani d . 1
H H28 0.2414 0.6127 0.3793 0.068 Uiso calc R 1
C C29 0.3516(5) 0.6841(11) 0.4062(4) 0.066(3) Uani d . 1
H H29 0.3715 0.7331 0.3800 0.079 Uiso calc R 1
C C30 0.3975(5) 0.6826(11) 0.4460(4) 0.066(3) Uani d . 1
H H30 0.4489 0.7321 0.4468 0.079 Uiso calc R 1
C C31 0.3680(4) 0.6069(9) 0.4863(3) 0.053(2) Uani d . 1
C C32 0.4138(5) 0.5996(11) 0.5288(4) 0.066(3) Uani d . 1
H H32 0.4652 0.6487 0.5308 0.079 Uiso calc R 1
C C33 0.3854(6) 0.5263(13) 0.5645(5) 0.085(3) Uani d . 1
H H33 0.4166 0.5292 0.5915 0.102 Uiso calc R 1
C C34 0.3079(6) 0.4403(13) 0.5646(4) 0.077(3) Uani d . 1
H H34 0.2900 0.3846 0.5901 0.093 Uiso calc R 1
C C35 0.2634(5) 0.4469(11) 0.5250(3) 0.060(2) Uani d . 1
H H35 0.2128 0.3948 0.5239 0.073 Uiso calc R 1
C C36 0.2894(4) 0.5291(9) 0.4846(3) 0.0399(19) Uani d . 1
C C37 0.2883(4) 0.0762(9) 0.2912(5) 0.100(5) Uani d . 1
C C38 0.3138(3) 0.2372(7) 0.2855(4) 0.0515(19) Uani d . 1
C C39 0.3921(4) 0.3026(8) 0.2839(4) 0.067(2) Uani d . 1
H H39 0.4399 0.2421 0.2849 0.081 Uiso calc R 1
C C40 0.3975(5) 0.4586(8) 0.2808(4) 0.067(2) Uani d . 1
H H40 0.4499 0.5044 0.2796 0.080 Uiso calc R 1
C C41 0.3277(5) 0.5495(8) 0.2794(4) 0.064(2) Uani d . 1
H H41 0.3333 0.6558 0.2790 0.077 Uiso calc R 1
C C42 0.2480(4) 0.4837(7) 0.2786(3) 0.0570(19) Uani d . 1
H H42 0.2002 0.5436 0.2758 0.068 Uiso calc R 1
C C43 0.2435(4) 0.3257(6) 0.2819(4) 0.0470(17) Uani d . 1
C C44 0.1696(4) 0.2228(7) 0.2851(4) 0.060(2) Uani d . 1
C C45 0.1510(2) -0.0561(4) 0.30707(17) 0.060(2) Uani d G 1
C C46 0.1406(3) -0.0913(6) 0.35339(15) 0.069(3) Uani d G 1
H H46 0.1676 -0.0334 0.3758 0.083 Uiso calc R 1
C C47 0.0897(3) -0.2133(7) 0.36628(15) 0.068(3) Uani d G 1
H H47 0.0828 -0.2369 0.3973 0.082 Uiso calc R 1
C C48 0.0493(3) -0.3000(5) 0.3329(2) 0.083(3) Uani d G 1
H H48 0.0153 -0.3816 0.3415 0.100 Uiso calc R 1
C C49 0.05972(17) -0.2647(3) 0.28653(18) 0.0514(18) Uani d G 1
C C50 0.11054(17) -0.1427(3) 0.27364(14) 0.0429(18) Uani d G 1
C C51 0.1210(3) -0.1075(6) 0.22732(15) 0.076(3) Uani d G 1
H H51 0.1550 -0.0259 0.2187 0.091 Uiso calc R 1
C C52 0.0805(4) -0.1941(7) 0.19389(15) 0.076(3) Uani d G 1
H H52 0.0875 -0.1705 0.1629 0.091 Uiso calc R 1
C C53 0.0297(3) -0.3161(7) 0.2068(2) 0.093(3) Uani d G 1
H H53 0.0027 -0.3741 0.1844 0.112 Uiso calc R 1
C C54 0.0193(2) -0.3514(4) 0.2531(2) 0.094(4) Uani d G 1
H H54 -0.0147 -0.4329 0.2617 0.113 Uiso calc R 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
_geom_angle_publ_flag
C1 N1 C8 110.9(7) y
C1 N1 C9 124.2(7) y
C8 N1 C9 124.2(7) y
C26 N2 C19 111.1(7) y
C26 N2 C27 125.0(7) y
C19 N2 C27 123.3(6) y
C37 N3 C44 111.7(6) y
C37 N3 C45 124.5(6) y
C44 N3 C45 123.4(5) y
O1 C1 N1 124.7(8) ?
O1 C1 C2 127.7(8) ?
N1 C1 C2 107.5(8) ?
C3 C2 C7 121.4(7) ?
C3 C2 C1 131.6(8) ?
C7 C2 C1 106.9(7) ?
C2 C3 C4 118.1(9) ?
C2 C3 H3 120.9 ?
C4 C3 H3 120.9 ?
C5 C4 C3 120.9(9) ?
C5 C4 H4 119.6 ?
C3 C4 H4 119.6 ?
C4 C5 C6 122.3(10) ?
C4 C5 H5 118.8 ?
C6 C5 H5 118.8 ?
C5 C6 C7 116.8(9) ?
C5 C6 H6 121.6 ?
C7 C6 H6 121.6 ?
C2 C7 C6 120.3(7) ?
C2 C7 C8 109.9(7) ?
C6 C7 C8 129.6(9) ?
O2 C8 N1 124.7(7) ?
O2 C8 C7 130.6(8) ?
N1 C8 C7 104.7(7) ?
C10 C9 C18 124.0(8) ?
C10 C9 N1 117.2(8) ?
C18 C9 N1 118.8(7) ?
C9 C10 C11 117.6(9) ?
C9 C10 H10 121.2 ?
C11 C10 H10 121.2 ?
C12 C11 C10 121.0(9) ?
C12 C11 H11 119.5 ?
C10 C11 H11 119.5 ?
C11 C12 C13 119.9(8) ?
C11 C12 H12 120.0 ?
C13 C12 H12 120.0 ?
C12 C13 C18 122.7(9) ?
C12 C13 C14 120.7(9) ?
C18 C13 C14 116.5(9) ?
C15 C14 C13 121.2(9) ?
C15 C14 H14 119.4 ?
C13 C14 H14 119.4 ?
C16 C15 C14 117.3(10) ?
C16 C15 H15 121.4 ?
C14 C15 H15 121.4 ?
C15 C16 C17 125.0(10) ?
C15 C16 H16 117.5 ?
C17 C16 H16 117.5 ?
C16 C17 C18 117.8(8) ?
C16 C17 H17 121.1 ?
C18 C17 H17 121.1 ?
C17 C18 C13 122.1(9) ?
C17 C18 C9 123.2(7) ?
C13 C18 C9 114.7(8) ?
O3 C19 N2 124.0(7) ?
O3 C19 C20 130.3(8) ?
N2 C19 C20 105.7(7) ?
C21 C20 C25 121.8(7) ?
C21 C20 C19 130.2(8) ?
C25 C20 C19 108.0(7) ?
C20 C21 C22 117.9(9) ?
C20 C21 H21 121.1 ?
C22 C21 H21 121.1 ?
C21 C22 C23 121.0(8) ?
C21 C22 H22 119.5 ?
C23 C22 H22 119.5 ?
C24 C23 C22 120.7(8) ?
C24 C23 H23 119.6 ?
C22 C23 H23 119.6 ?
C23 C24 C25 117.0(9) ?
C23 C24 H24 121.5 ?
C25 C24 H24 121.5 ?
C20 C25 C24 121.6(8) ?
C20 C25 C26 109.5(7) ?
C24 C25 C26 128.8(9) ?
O4 C26 N2 124.2(7) ?
O4 C26 C25 130.3(8) ?
N2 C26 C25 105.5(7) ?
C28 C27 C36 121.2(8) ?
C28 C27 N2 120.2(8) ?
C36 C27 N2 118.5(7) ?
C27 C28 C29 122.4(9) ?
C27 C28 H28 118.8 ?
C29 C28 H28 118.8 ?
C30 C29 C28 118.5(9) ?
C30 C29 H29 120.8 ?
C28 C29 H29 120.8 ?
C29 C30 C31 121.3(8) ?
C29 C30 H30 119.4 ?
C31 C30 H30 119.4 ?
C30 C31 C36 118.9(8) ?
C30 C31 C32 123.8(8) ?
C36 C31 C32 117.3(9) ?
C33 C32 C31 121.9(9) ?
C33 C32 H32 119.0 ?
C31 C32 H32 119.0 ?
C32 C33 C34 123.7(10) ?
C32 C33 H33 118.1 ?
C34 C33 H33 118.1 ?
C35 C34 C33 115.2(10) ?
C35 C34 H34 122.4 ?
C33 C34 H34 122.4 ?
C34 C35 C36 124.2(8) ?
C34 C35 H35 117.9 ?
C36 C35 H35 117.9 ?
C27 C36 C31 117.7(8) ?
C27 C36 C35 124.6(7) ?
C31 C36 C35 117.6(8) ?
O5 C37 N3 123.6(7) ?
O5 C37 C38 128.8(7) ?
N3 C37 C38 106.3(6) ?
C43 C38 C39 120.9(6) ?
C43 C38 C37 108.4(5) ?
C39 C38 C37 130.6(6) ?
C40 C39 C38 118.1(6) ?
C40 C39 H39 120.9 ?
C38 C39 H39 120.9 ?
C39 C40 C41 121.7(6) ?
C39 C40 H40 119.2 ?
C41 C40 H40 119.2 ?
C40 C41 C42 120.5(6) ?
C40 C41 H41 119.7 ?
C42 C41 H41 119.7 ?
C43 C42 C41 117.0(6) ?
C43 C42 H42 121.5 ?
C41 C42 H42 121.5 ?
C38 C43 C42 121.6(6) ?
C38 C43 C44 108.1(5) ?
C42 C43 C44 130.2(6) ?
O6 C44 N3 125.5(6) ?
O6 C44 C43 129.1(6) ?
N3 C44 C43 105.2(5) ?
C46 C45 C50 120.0 ?
C46 C45 N3 120.6(4) ?
C50 C45 N3 119.3(4) ?
C45 C46 C47 120.0 ?
C45 C46 H46 120.0 ?
C47 C46 H46 120.0 ?
C48 C47 C46 120.0 ?
C48 C47 H47 120.0 ?
C46 C47 H47 120.0 ?
C47 C48 C49 120.0 ?
C47 C48 H48 120.0 ?
C49 C48 H48 120.0 ?
C48 C49 C50 120.0 ?
C48 C49 C54 120.0 ?
C50 C49 C54 120.0 ?
C51 C50 C49 120.0 ?
C51 C50 C45 120.0 ?
C49 C50 C45 120.0 ?
C50 C51 C52 120.0 ?
C50 C51 H51 120.0 ?
C52 C51 H51 120.0 ?
C53 C52 C51 120.0 ?
C53 C52 H52 120.0 ?
C51 C52 H52 120.0 ?
C52 C53 C54 120.0 ?
C52 C53 H53 120.0 ?
C54 C53 H53 120.0 ?
C53 C54 C49 120.0 ?
C53 C54 H54 120.0 ?
C49 C54 H54 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.213(11) ?
O2 C8 1.186(10) ?
O3 C19 1.220(10) ?
O4 C26 1.222(10) ?
O5 C37 1.243(9) ?
O6 C44 1.202(7) ?
N1 C1 1.395(10) y
N1 C8 1.417(11) y
N1 C9 1.454(10) y
N2 C26 1.403(10) y
N2 C19 1.408(11) y
N2 C27 1.452(10) y
N3 C37 1.380(9) y
N3 C44 1.397(9) y
N3 C45 1.475(6) y
C1 C2 1.486(12) ?
C2 C3 1.372(11) ?
C2 C7 1.376(11) ?
C3 C4 1.378(13) ?
C3 H3 0.9300 ?
C4 C5 1.346(14) ?
C4 H4 0.9300 ?
C5 C6 1.388(13) ?
C5 H5 0.9300 ?
C6 C7 1.395(12) ?
C6 H6 0.9300 ?
C7 C8 1.496(11) ?
C9 C10 1.378(11) ?
C9 C18 1.415(12) ?
C10 C11 1.415(12) ?
C10 H10 0.9300 ?
C11 C12 1.354(14) ?
C11 H11 0.9300 ?
C12 C13 1.391(13) ?
C12 H12 0.9300 ?
C13 C18 1.404(11) ?
C13 C14 1.435(14) ?
C14 C15 1.382(15) ?
C14 H14 0.9300 ?
C15 C16 1.357(13) ?
C15 H15 0.9300 ?
C16 C17 1.365(12) ?
C16 H16 0.9300 ?
C17 C18 1.366(12) ?
C17 H17 0.9300 ?
C19 C20 1.480(10) ?
C20 C21 1.362(11) ?
C20 C25 1.371(11) ?
C21 C22 1.395(11) ?
C21 H21 0.9300 ?
C22 C23 1.399(13) ?
C22 H22 0.9300 ?
C23 C24 1.386(13) ?
C23 H23 0.9300 ?
C24 C25 1.403(11) ?
C24 H24 0.9300 ?
C25 C26 1.468(11) ?
C27 C28 1.335(11) ?
C27 C36 1.422(11) ?
C28 C29 1.411(11) ?
C28 H28 0.9300 ?
C29 C30 1.370(13) ?
C29 H29 0.9300 ?
C30 C31 1.423(13) ?
C30 H30 0.9300 ?
C31 C36 1.431(10) ?
C31 C32 1.437(14) ?
C32 C33 1.299(14) ?
C32 H32 0.9300 ?
C33 C34 1.451(14) ?
C33 H33 0.9300 ?
C34 C35 1.356(12) ?
C34 H34 0.9300 ?
C35 C36 1.436(12) ?
C35 H35 0.9300 ?
C37 C38 1.471(10) ?
C38 C43 1.369(8) ?
C38 C39 1.378(9) ?
C39 C40 1.364(9) ?
C39 H39 0.9300 ?
C40 C41 1.372(10) ?
C40 H40 0.9300 ?
C41 C42 1.401(9) ?
C41 H41 0.9300 ?
C42 C43 1.381(8) ?
C42 H42 0.9300 ?
C43 C44 1.488(8) ?
C45 C46 1.3900 ?
C45 C50 1.3900 ?
C46 C47 1.3900 ?
C46 H46 0.9300 ?
C47 C48 1.3900 ?
C47 H47 0.9300 ?
C48 C49 1.3900 ?
C48 H48 0.9300 ?
C49 C50 1.3900 ?
C49 C54 1.3900 ?
C50 C51 1.3900 ?
C51 C52 1.3900 ?
C51 H51 0.9300 ?
C52 C53 1.3900 ?
C52 H52 0.9300 ?
C53 C54 1.3900 ?
C53 H53 0.9300 ?
C54 H54 0.9300 ?
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
C8 N1 C1 O1 175.8(10) ?
C9 N1 C1 O1 5.5(15) ?
C8 N1 C1 C2 -3.5(10) ?
C9 N1 C1 C2 -173.8(8) ?
O1 C1 C2 C3 0.7(17) ?
N1 C1 C2 C3 180.0(8) ?
O1 C1 C2 C7 -175.8(10) ?
N1 C1 C2 C7 3.5(9) ?
C7 C2 C3 C4 1.3(13) ?
C1 C2 C3 C4 -174.8(9) ?
C2 C3 C4 C5 1.1(14) ?
C3 C4 C5 C6 -1.5(16) ?
C4 C5 C6 C7 -0.6(15) ?
C3 C2 C7 C6 -3.4(13) ?
C1 C2 C7 C6 173.5(8) ?
C3 C2 C7 C8 -179.1(7) ?
C1 C2 C7 C8 -2.2(9) ?
C5 C6 C7 C2 2.9(13) ?
C5 C6 C7 C8 177.7(9) ?
C1 N1 C8 O2 -178.8(9) ?
C9 N1 C8 O2 -8.6(14) ?
C1 N1 C8 C7 2.2(9) ?
C9 N1 C8 C7 172.4(7) ?
C2 C7 C8 O2 -178.8(9) ?
C6 C7 C8 O2 6.0(16) ?
C2 C7 C8 N1 0.1(9) ?
C6 C7 C8 N1 -175.1(9) ?
C1 N1 C9 C10 108.2(10) ?
C8 N1 C9 C10 -60.8(11) ?
C1 N1 C9 C18 -71.8(11) ?
C8 N1 C9 C18 119.2(9) ?
C18 C9 C10 C11 0.5(14) ?
N1 C9 C10 C11 -179.5(8) ?
C9 C10 C11 C12 0.3(14) ?
C10 C11 C12 C13 -0.2(14) ?
C11 C12 C13 C18 -0.6(14) ?
C11 C12 C13 C14 177.8(9) ?
C12 C13 C14 C15 177.0(9) ?
C18 C13 C14 C15 -4.5(13) ?
C13 C14 C15 C16 3.5(14) ?
C14 C15 C16 C17 -2.1(15) ?
C15 C16 C17 C18 1.7(14) ?
C16 C17 C18 C13 -2.8(13) ?
C16 C17 C18 C9 178.7(9) ?
C12 C13 C18 C17 -177.4(8) ?
C14 C13 C18 C17 4.1(12) ?
C12 C13 C18 C9 1.3(12) ?
C14 C13 C18 C9 -177.2(8) ?
C10 C9 C18 C17 177.4(9) ?
N1 C9 C18 C17 -2.6(12) y
C10 C9 C18 C13 -1.2(13) ?
N1 C9 C18 C13 178.7(7) ?
C26 N2 C19 O3 -179.1(9) ?
C27 N2 C19 O3 9.4(14) ?
C26 N2 C19 C20 0.3(9) ?
C27 N2 C19 C20 -171.3(7) ?
O3 C19 C20 C21 -1.9(17) ?
N2 C19 C20 C21 178.8(9) ?
O3 C19 C20 C25 176.5(10) ?
N2 C19 C20 C25 -2.8(9) ?
C25 C20 C21 C22 1.7(14) ?
C19 C20 C21 C22 179.9(9) ?
C20 C21 C22 C23 -1.6(15) ?
C21 C22 C23 C24 0.4(16) ?
C22 C23 C24 C25 0.6(14) ?
C21 C20 C25 C24 -0.6(13) ?
C19 C20 C25 C24 -179.2(8) ?
C21 C20 C25 C26 -177.2(8) ?
C19 C20 C25 C26 4.2(9) ?
C23 C24 C25 C20 -0.6(13) ?
C23 C24 C25 C26 175.3(9) ?
C19 N2 C26 O4 -177.3(8) ?
C27 N2 C26 O4 -5.9(13) ?
C19 N2 C26 C25 2.2(9) ?
C27 N2 C26 C25 173.6(7) ?
C20 C25 C26 O4 175.4(9) ?
C24 C25 C26 O4 -0.9(16) ?
C20 C25 C26 N2 -4.0(9) ?
C24 C25 C26 N2 179.7(8) ?
C26 N2 C27 C28 -107.5(10) ?
C19 N2 C27 C28 62.9(11) ?
C26 N2 C27 C36 70.0(10) ?
C19 N2 C27 C36 -119.6(9) ?
C36 C27 C28 C29 1.7(13) ?
N2 C27 C28 C29 179.2(7) ?
C27 C28 C29 C30 -1.9(13) ?
C28 C29 C30 C31 0.5(14) ?
C29 C30 C31 C36 0.9(13) ?
C29 C30 C31 C32 179.1(9) ?
C30 C31 C32 C33 -178.5(9) ?
C36 C31 C32 C33 -0.3(13) ?
C31 C32 C33 C34 2.8(17) ?
C32 C33 C34 C35 -3.1(15) ?
C33 C34 C35 C36 1.1(14) ?
C28 C27 C36 C31 -0.2(11) ?
N2 C27 C36 C31 -177.7(7) ?
C28 C27 C36 C35 -177.9(8) ?
N2 C27 C36 C35 4.6(11) y
C30 C31 C36 C27 -1.1(11) ?
C32 C31 C36 C27 -179.4(7) ?
C30 C31 C36 C35 176.7(7) ?
C32 C31 C36 C35 -1.5(10) ?
C34 C35 C36 C27 178.7(9) ?
C34 C35 C36 C31 1.0(12) ?
C44 N3 C37 O5 172.6(12) ?
C45 N3 C37 O5 0(2) ?
C44 N3 C37 C38 4.8(15) ?
C45 N3 C37 C38 -167.9(9) ?
O5 C37 C38 C43 -169.6(14) ?
N3 C37 C38 C43 -2.7(15) ?
O5 C37 C38 C39 10(2) ?
N3 C37 C38 C39 176.7(12) ?
C43 C38 C39 C40 2.9(18) ?
C37 C38 C39 C40 -176.4(13) ?
C38 C39 C40 C41 0(2) ?
C39 C40 C41 C42 -3.6(19) ?
C40 C41 C42 C43 3.7(17) ?
C39 C38 C43 C42 -2.7(18) ?
C37 C38 C43 C42 176.7(11) ?
C39 C38 C43 C44 -179.7(12) ?
C37 C38 C43 C44 -0.3(13) ?
C41 C42 C43 C38 -0.7(17) ?
C41 C42 C43 C44 175.6(11) ?
C37 N3 C44 O6 -179.8(14) ?
C45 N3 C44 O6 -7.0(18) ?
C37 N3 C44 C43 -4.9(14) ?
C45 N3 C44 C43 167.9(8) ?
C38 C43 C44 O6 177.7(14) ?
C42 C43 C44 O6 1(2) ?
C38 C43 C44 N3 3.1(12) ?
C42 C43 C44 N3 -173.6(11) ?
C37 N3 C45 C46 79.1(11) ?
C44 N3 C45 C46 -92.7(9) ?
C37 N3 C45 C50 -103.0(11) ?
C44 N3 C45 C50 85.1(10) ?
C50 C45 C46 C47 0.0 ?
N3 C45 C46 C47 177.8(4) ?
C45 C46 C47 C48 0.0 ?
C46 C47 C48 C49 0.0 ?
C47 C48 C49 C50 0.0 ?
C47 C48 C49 C54 180.0 ?
C48 C49 C50 C51 180.0 ?
C54 C49 C50 C51 0.0 ?
C48 C49 C50 C45 0.0 ?
C54 C49 C50 C45 180.0 ?
C46 C45 C50 C51 180.0 ?
N3 C45 C50 C51 2.2(4) y
C46 C45 C50 C49 0.0 ?
N3 C45 C50 C49 -177.8(4) ?
C49 C50 C51 C52 0.0 ?
C45 C50 C51 C52 180.0 ?
C50 C51 C52 C53 0.0 ?
C51 C52 C53 C54 0.0 ?
C52 C53 C54 C49 0.0 ?
C48 C49 C54 C53 180.0 ?
C50 C49 C54 C53 0.0 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 71577
