#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/37/2203705.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_2203705
loop_
_publ_author_name
'M. M. Govind'
'S. Selvanayagam'
'D. Velmurugan'
'K. Ravikumar'
'A. R. Sureshbabu'
'R. Raghunathan'
_publ_section_title
;4'-(4-Methoxybenzoyl)-1'-methyl
 acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-1H-indole-2,2''(1H,3''H)-dione
 hemihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_page_last               o1005
_journal_paper_doi               10.1107/S1600536804010736
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C31 H24 N2 O4,  0.5H2 O'
_chemical_formula_moiety         'C31 H24 N2 O4,  0.5H2 O'
_chemical_formula_sum            'C31 H25 N2 O4.5'
_chemical_formula_weight         497.53
_chemical_name_systematic
;
4'-(4-Methoxybenzoyl)-1'-methyl-acenaphthene-1-spiro-2'-pyrrolidine-
3'-spiro-3''-1H-indole-2,2''(1H,3''H)-dione hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.933(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.647(2)
_cell_length_b                   10.0538(9)
_cell_length_c                   21.0859(18)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.68
_cell_measurement_theta_min      2.174
_cell_volume                     5043.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ZORTEP (Zsolnai, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'Bruker SMART APEX area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15002
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0971P)²+2.3543P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                3290
_reflns_number_total             5795
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6440.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203705
_cod_database_fobs_code          2203705
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'
'-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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N1 0.20546(11) 0.6868(2) 0.31750(12) 0.0481(6) Uani d . 1 N
C2 0.19908(12) 0.5530(3) 0.34153(14) 0.0405(7) Uani d . 1 C
C3 0.16911(11) 0.4748(3) 0.27255(13) 0.0380(7) Uani d . 1 C
C4 0.13731(13) 0.5872(3) 0.22016(16) 0.0507(8) Uani d . 1 C
H4 0.1552 0.5918 0.1864 0.061 Uiso calc R 1 H
C5 0.15224(15) 0.7162(3) 0.26104(17) 0.0586(9) Uani d . 1 C
H5A 0.1568 0.7885 0.2331 0.070 Uiso calc R 1 H
H5B 0.1233 0.7401 0.2782 0.070 Uiso calc R 1 H
C6 0.16272(14) 0.5515(3) 0.38729(16) 0.0487(8) Uani d . 1 C
C7 0.19589(15) 0.4869(3) 0.45229(15) 0.0501(8) Uani d . 1 C
C8 0.18413(18) 0.4570(4) 0.50962(18) 0.0692(11) Uani d . 1 C
H8 0.1490 0.4747 0.5111 0.083 Uiso calc R 1 H
C9 0.2271(2) 0.3988(4) 0.56548(19) 0.0818(14) Uani d . 1 C
H9 0.2196 0.3756 0.6039 0.098 Uiso calc R 1 H
C10 0.2789(2) 0.3752(4) 0.56536(18) 0.0799(13) Uani d . 1 C
H10 0.3061 0.3377 0.6038 0.096 Uiso calc R 1 H
C11 0.29264(17) 0.4062(3) 0.50828(16) 0.0602(10) Uani d . 1 C
C12 0.34453(18) 0.3916(4) 0.5021(2) 0.0769(12) Uani d . 1 C
H12 0.3748 0.3566 0.5382 0.092 Uiso calc R 1 H
C13 0.35103(15) 0.4286(4) 0.4433(2) 0.0722(11) Uani d . 1 C
H13 0.3860 0.4181 0.4403 0.087 Uiso calc R 1 H
C14 0.30656(13) 0.4824(3) 0.38690(18) 0.0583(9) Uani d . 1 C
H14 0.3125 0.5081 0.3477 0.070 Uiso calc R 1 H
C15 0.25491(13) 0.4964(3) 0.39051(14) 0.0439(7) Uani d . 1 C
C16 0.24873(14) 0.4592(3) 0.45187(15) 0.0481(8) Uani d . 1 C
C17 0.21367(12) 0.4140(3) 0.24859(14) 0.0381(6) Uani d . 1 C
N18 0.20791(10) 0.2805(2) 0.24663(12) 0.0408(6) Uani d . 1 N
H18 0.2299 0.2264 0.2370 0.049 Uiso calc R 1 H
C19 0.16145(11) 0.2407(3) 0.26223(13) 0.0396(7) Uani d . 1 C
C20 0.14091(13) 0.1149(3) 0.26188(16) 0.0505(8) Uani d . 1 C
H20 0.1577 0.0417 0.2503 0.061 Uiso calc R 1 H
C21 0.09421(14) 0.1002(4) 0.27935(18) 0.0600(9) Uani d . 1 C
H21 0.0794 0.0159 0.2796 0.072 Uiso calc R 1 H
C22 0.06937(14) 0.2092(4) 0.29636(17) 0.0603(9) Uani d . 1 C
H22 0.0388 0.1972 0.3094 0.072 Uiso calc R 1 H
C23 0.08950(12) 0.3358(3) 0.29424(16) 0.0512(8) Uani d . 1 C
H23 0.0715 0.4092 0.3036 0.061 Uiso calc R 1 H
C24 0.13639(11) 0.3526(3) 0.27808(13) 0.0386(7) Uani d . 1 C
C25 0.07596(15) 0.5630(4) 0.18071(17) 0.0623(10) Uani d . 1 C
C26 0.05725(14) 0.4628(3) 0.12536(16) 0.0554(9) Uani d . 1 C
C27 0.09256(15) 0.3970(4) 0.10118(17) 0.0606(9) Uani d . 1 C
H27 0.1310 0.4133 0.1212 0.073 Uiso calc R 1 H
C28 0.07296(16) 0.3063(4) 0.04756(19) 0.0679(10) Uani d . 1 C
H28 0.0980 0.2623 0.0324 0.081 Uiso calc R 1 H
C29 0.01600(17) 0.2825(4) 0.0172(2) 0.0710(10) Uani d . 1 C
C30 -0.01998(18) 0.3488(4) 0.0409(2) 0.0793(12) Uani d . 1 C
H30 -0.0584 0.3330 0.0207 0.095 Uiso calc R 1 H
C31 -0.00027(15) 0.4375(4) 0.0938(2) 0.0699(11) Uani d . 1 C
H31 -0.0254 0.4814 0.1089 0.084 Uiso calc R 1 H
C32 0.22156(18) 0.7884(3) 0.37160(19) 0.0694(11) Uani d . 1 C
H32A 0.1913 0.8013 0.3874 0.104 Uiso calc R 1 H
H32B 0.2294 0.8706 0.3538 0.104 Uiso calc R 1 H
H32C 0.2545 0.7595 0.4090 0.104 Uiso calc R 1 H
O33 -0.00877(13) 0.1998(3) -0.03640(16) 0.1022(10) Uani d . 1 O
O34 0.11676(11) 0.6028(2) 0.37120(13) 0.0700(7) Uani d . 1 O
O35 0.24728(9) 0.4777(2) 0.23240(10) 0.0505(6) Uani d . 1 O
O36 0.04163(12) 0.6258(4) 0.19511(16) 0.1074(12) Uani d . 1 O
O37 0.0000 0.8415(5) 0.2500 0.140(2) Uani d SD 1 O
H37 0.019(2) 0.7908(18) 0.233(3) 0.168 Uiso d D 1 H
C38 0.0251(2) 0.1418(6) -0.0689(3) 0.124(2) Uani d . 1 C
H38A 0.0446 0.2106 -0.0827 0.186 Uiso calc R 1 H
H38B 0.0017 0.0929 -0.1084 0.186 Uiso calc R 1 H
H38C 0.0519 0.0827 -0.0377 0.186 Uiso calc R 1 H
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 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 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C5 N1 C2 105.9(2) y
C5 N1 C32 113.4(3) y
C2 N1 C32 113.8(2) y
N1 C2 C15 112.2(2) ?
N1 C2 C6 112.9(2) ?
C15 C2 C6 101.7(2) ?
N1 C2 C3 102.6(2) ?
C15 C2 C3 116.6(2) ?
C6 C2 C3 111.4(2) ?
C24 C3 C17 101.8(2) ?
C24 C3 C4 118.5(2) ?
C17 C3 C4 107.9(2) ?
C24 C3 C2 115.2(2) ?
C17 C3 C2 109.6(2) ?
C4 C3 C2 103.6(2) ?
C25 C4 C5 116.2(3) ?
C25 C4 C3 115.7(3) ?
C5 C4 C3 105.0(2) ?
C25 C4 H4 106.4 ?
C5 C4 H4 106.4 ?
C3 C4 H4 106.4 ?
N1 C5 C4 104.4(2) ?
N1 C5 H5A 110.9 ?
C4 C5 H5A 110.9 ?
N1 C5 H5B 110.9 ?
C4 C5 H5B 110.9 ?
H5A C5 H5B 108.9 ?
O34 C6 C7 127.8(3) ?
O34 C6 C2 124.1(3) ?
C7 C6 C2 107.9(3) ?
C8 C7 C16 119.6(3) ?
C8 C7 C6 132.3(3) ?
C16 C7 C6 108.0(3) ?
C7 C8 C9 117.7(4) ?
C7 C8 H8 121.2 ?
C9 C8 H8 121.2 ?
C10 C9 C8 122.4(4) ?
C10 C9 H9 118.8 ?
C8 C9 H9 118.8 ?
C9 C10 C11 121.6(4) ?
C9 C10 H10 119.2 ?
C11 C10 H10 119.2 ?
C12 C11 C16 117.0(3) ?
C12 C11 C10 127.5(4) ?
C16 C11 C10 115.5(4) ?
C13 C12 C11 120.1(3) ?
C13 C12 H12 119.9 ?
C11 C12 H12 119.9 ?
C12 C13 C14 122.4(4) ?
C12 C13 H13 118.8 ?
C14 C13 H13 118.8 ?
C15 C14 C13 119.2(3) ?
C15 C14 H14 120.4 ?
C13 C14 H14 120.4 ?
C14 C15 C16 117.9(3) ?
C14 C15 C2 133.3(3) ?
C16 C15 C2 108.7(3) ?
C7 C16 C11 123.2(3) ?
C7 C16 C15 113.4(3) ?
C11 C16 C15 123.3(3) ?
O35 C17 N18 126.5(3) ?
O35 C17 C3 124.9(3) ?
N18 C17 C3 108.6(2) ?
C17 N18 C19 111.6(2) ?
C17 N18 H18 124.2 ?
C19 N18 H18 124.2 ?
C20 C19 C24 122.3(3) ?
C20 C19 N18 128.2(3) ?
C24 C19 N18 109.4(2) ?
C19 C20 C21 117.7(3) ?
C19 C20 H20 121.1 ?
C21 C20 H20 121.1 ?
C22 C21 C20 120.9(3) ?
C22 C21 H21 119.6 ?
C20 C21 H21 119.6 ?
C21 C22 C23 120.6(3) ?
C21 C22 H22 119.7 ?
C23 C22 H22 119.7 ?
C24 C23 C22 119.5(3) ?
C24 C23 H23 120.2 ?
C22 C23 H23 120.2 ?
C23 C24 C19 118.9(3) ?
C23 C24 C3 132.7(3) ?
C19 C24 C3 108.5(2) ?
O36 C25 C26 120.1(3) ?
O36 C25 C4 119.2(3) ?
C26 C25 C4 120.8(3) ?
C27 C26 C31 117.6(3) ?
C27 C26 C25 124.0(3) ?
C31 C26 C25 118.3(3) ?
C26 C27 C28 122.1(3) ?
C26 C27 H27 118.9 ?
C28 C27 H27 118.9 ?
C29 C28 C27 119.3(4) ?
C29 C28 H28 120.4 ?
C27 C28 H28 120.4 ?
O33 C29 C30 115.6(4) ?
O33 C29 C28 125.4(4) ?
C30 C29 C28 119.1(4) ?
C31 C30 C29 121.2(4) ?
C31 C30 H30 119.4 ?
C29 C30 H30 119.4 ?
C30 C31 C26 120.6(4) ?
C30 C31 H31 119.7 ?
C26 C31 H31 119.7 ?
N1 C32 H32A 109.5 ?
N1 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
N1 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C29 O33 C38 118.4(4) ?
O33 C38 H38A 109.5 ?
O33 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
O33 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C5 1.467(4) y
N1 C2 1.468(4) y
N1 C32 1.470(4) y
C2 C15 1.529(4) ?
C2 C6 1.573(4) ?
C2 C3 1.578(4) y
C3 C24 1.516(4) ?
C3 C17 1.538(4) ?
C3 C4 1.578(4) y
C4 C25 1.500(5) ?
C4 C5 1.525(4) ?
C4 H4 0.9800 ?
C5 H5A 0.9700 ?
C5 H5B 0.9700 ?
C6 O34 1.213(4) ?
C6 C7 1.467(4) ?
C7 C8 1.384(4) ?
C7 C16 1.387(4) ?
C8 C9 1.405(6) ?
C8 H8 0.9300 ?
C9 C10 1.350(6) ?
C9 H9 0.9300 ?
C10 C11 1.410(6) ?
C10 H10 0.9300 ?
C11 C12 1.392(6) ?
C11 C16 1.402(4) ?
C12 C13 1.363(6) ?
C12 H12 0.9300 ?
C13 C14 1.413(5) ?
C13 H13 0.9300 ?
C14 C15 1.362(4) ?
C14 H14 0.9300 ?
C15 C16 1.411(4) ?
C17 O35 1.221(3) ?
C17 N18 1.350(3) ?
N18 C19 1.407(4) ?
N18 H18 0.8600 ?
C19 C20 1.369(4) ?
C19 C24 1.397(4) ?
C20 C21 1.386(5) ?
C20 H20 0.9300 ?
C21 C22 1.381(5) ?
C21 H21 0.9300 ?
C22 C23 1.381(5) ?
C22 H22 0.9300 ?
C23 C24 1.377(4) ?
C23 H23 0.9300 ?
C25 O36 1.211(4) ?
C25 C26 1.479(5) ?
C26 C27 1.365(5) ?
C26 C31 1.397(5) ?
C27 C28 1.392(5) ?
C27 H27 0.9300 ?
C28 C29 1.379(5) ?
C28 H28 0.9300 ?
C29 O33 1.355(4) ?
C29 C30 1.375(6) ?
C30 C31 1.369(6) ?
C30 H30 0.9300 ?
C31 H31 0.9300 ?
C32 H32A 0.9600 ?
C32 H32B 0.9600 ?
C32 H32C 0.9600 ?
O33 C38 1.418(6) ?
C38 H38A 0.9600 ?
C38 H38B 0.9600 ?
C38 H38C 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4 H4 O35 . 0.98 2.48 2.947(4) 109
C5 H5B O34 . 0.97 2.45 3.017(4) 116
C5 H5B O36 . 0.97 2.46 2.804(5) 100
C14 H14 O35 . 0.93 2.40 3.038(4) 125
C23 H23 O34 . 0.93 2.43 3.079(4) 126
O37 H37 O36 . 0.87(5) 2.02(4) 2.848(5) 159(4)
N18 H18 N1 4_545 0.86 2.38 3.146(3) 148
C20 H20 O35 4_545 0.93 2.41 3.143(4) 135
C21 H21 O37 1_545 0.93 2.58 3.445(5) 154
C32 H32B O35 4 0.96 2.37 3.222(4) 147
N18 H18 O35 4_545 0.86 2.59 3.225(3) 131
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
C5 N1 C2 C15 168.3(2) ?
C32 N1 C2 C15 -66.4(3) ?
C5 N1 C2 C6 -77.5(3) ?
C32 N1 C2 C6 47.7(4) ?
C5 N1 C2 C3 42.5(3) ?
C32 N1 C2 C3 167.7(3) ?
N1 C2 C3 C24 -156.9(2) ?
C15 C2 C3 C24 80.1(3) ?
C6 C2 C3 C24 -35.9(3) ?
N1 C2 C3 C17 89.1(2) ?
C15 C2 C3 C17 -33.9(3) ?
C6 C2 C3 C17 -149.9(2) ?
N1 C2 C3 C4 -25.8(3) ?
C15 C2 C3 C4 -148.8(2) ?
C6 C2 C3 C4 95.2(3) ?
C24 C3 C4 C25 1.1(4) ?
C17 C3 C4 C25 115.9(3) ?
C2 C3 C4 C25 -128.0(3) ?
C24 C3 C4 C5 130.5(3) ?
C17 C3 C4 C5 -114.7(3) ?
C2 C3 C4 C5 1.4(3) ?
C2 N1 C5 C4 -42.3(3) ?
C32 N1 C5 C4 -167.7(3) ?
C25 C4 C5 N1 152.8(3) ?
C3 C4 C5 N1 23.7(3) ?
N1 C2 C6 O34 50.7(4) ?
C15 C2 C6 O34 171.1(3) ?
C3 C2 C6 O34 -64.0(4) ?
N1 C2 C6 C7 -125.4(3) ?
C15 C2 C6 C7 -5.0(3) ?
C3 C2 C6 C7 119.9(2) ?
O34 C6 C7 C8 5.6(6) ?
C2 C6 C7 C8 -178.4(3) ?
O34 C6 C7 C16 -171.7(3) ?
C2 C6 C7 C16 4.2(3) ?
C16 C7 C8 C9 -0.1(5) ?
C6 C7 C8 C9 -177.2(3) ?
C7 C8 C9 C10 1.8(5) ?
C8 C9 C10 C11 -1.0(6) ?
C9 C10 C11 C12 177.6(4) ?
C9 C10 C11 C16 -1.6(5) ?
C16 C11 C12 C13 0.2(5) ?
C10 C11 C12 C13 -178.9(3) ?
C11 C12 C13 C14 0.0(6) ?
C12 C13 C14 C15 -1.0(6) ?
C13 C14 C15 C16 1.7(5) ?
C13 C14 C15 C2 177.8(3) ?
N1 C2 C15 C14 -51.4(4) ?
C6 C2 C15 C14 -172.3(3) ?
C3 C2 C15 C14 66.4(4) ?
N1 C2 C15 C16 125.0(2) ?
C6 C2 C15 C16 4.1(3) ?
C3 C2 C15 C16 -117.2(3) ?
C8 C7 C16 C11 -2.6(5) ?
C6 C7 C16 C11 175.2(3) ?
C8 C7 C16 C15 -179.3(3) ?
C6 C7 C16 C15 -1.6(3) ?
C12 C11 C16 C7 -175.9(3) ?
C10 C11 C16 C7 3.4(4) ?
C12 C11 C16 C15 0.5(5) ?
C10 C11 C16 C15 179.8(3) ?
C14 C15 C16 C7 175.2(3) ?
C2 C15 C16 C7 -1.8(3) ?
C14 C15 C16 C11 -1.5(4) ?
C2 C15 C16 C11 -178.6(3) ?
C24 C3 C17 O35 174.3(3) ?
C4 C3 C17 O35 48.9(4) ?
C2 C3 C17 O35 -63.3(3) ?
C24 C3 C17 N18 -3.8(3) ?
C4 C3 C17 N18 -129.3(2) ?
C2 C3 C17 N18 118.6(2) ?
O35 C17 N18 C19 -174.1(3) ?
C3 C17 N18 C19 4.0(3) ?
C17 N18 C19 C20 176.4(3) ?
C17 N18 C19 C24 -2.5(3) ?
C24 C19 C20 C21 -1.3(4) ?
N18 C19 C20 C21 179.9(3) ?
C19 C20 C21 C22 0.1(5) ?
C20 C21 C22 C23 2.1(5) ?
C21 C22 C23 C24 -3.1(5) ?
C22 C23 C24 C19 1.9(4) ?
C22 C23 C24 C3 -178.9(3) ?
C20 C19 C24 C23 0.3(4) ?
N18 C19 C24 C23 179.3(2) ?
C20 C19 C24 C3 -179.1(3) ?
N18 C19 C24 C3 -0.1(3) ?
C17 C3 C24 C23 -177.0(3) ?
C4 C3 C24 C23 -58.9(4) ?
C2 C3 C24 C23 64.6(4) ?
C17 C3 C24 C19 2.3(3) ?
C4 C3 C24 C19 120.4(3) ?
C2 C3 C24 C19 -116.1(3) ?
C5 C4 C25 O36 -17.5(5) ?
C3 C4 C25 O36 106.3(4) ?
C5 C4 C25 C26 163.2(3) ?
C3 C4 C25 C26 -73.0(4) ?
O36 C25 C26 C27 173.3(4) y
C4 C25 C26 C27 -7.4(5) ?
O36 C25 C26 C31 -4.0(5) y
C4 C25 C26 C31 175.3(3) ?
C31 C26 C27 C28 -0.7(5) ?
C25 C26 C27 C28 -178.0(3) ?
C26 C27 C28 C29 0.6(5) ?
C27 C28 C29 O33 178.1(4) ?
C27 C28 C29 C30 -0.2(6) ?
O33 C29 C30 C31 -178.4(4) ?
C28 C29 C30 C31 0.1(6) ?
C29 C30 C31 C26 -0.2(6) ?
C27 C26 C31 C30 0.6(5) ?
C25 C26 C31 C30 178.0(3) ?
C30 C29 O33 C38 172.0(4) ?
C28 C29 O33 C38 -6.4(6) ?
loop_
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1 PubChem 139066709
