#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:46:33 +0300 (Sat, 06 May 2023) $
#$Revision: 283586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022725.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_2022725
loop_
_publ_author_name
'Meenatchi, C. Selva'
'Vishnupriya, R.'
'Suresh, J.'
'Rubina, S. Raja'
'Selvanayagam, S.'
'Bhandari, S. R.'
_publ_section_title
;
 Crystal structures of
 (12E)-12-(4-benzyl-idene)-7,7,16-trimethyl-3-(4-methyl-phen-yl)-1-oxa-16-aza-tetra-cyclo-[11.2.1.0<sup>2,11</sup>.0<sup>4,9</sup>]hexa-deca-2(11),4(9)-dien-5-one
 and
 (12E)-12-(4-bromo-benzyl-idene)-73-(4-bromo-phen-yl)-,7,16-trimethyl-10-oxa-16-aza-tetra-cyclo-[11.2.1.0<sup>2,11</sup>.0<sup>4,9</sup>]hexa-deca-2(11),4(9)-dien-5-one.
;
_journal_coeditor_code           ZN2026
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              392
_journal_page_last               396
_journal_paper_doi               10.1107/S205698902300275X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C32 H35 N O2'
_chemical_formula_moiety         'C32 H35 N O2'
_chemical_formula_sum            'C32 H35 N O2'
_chemical_formula_weight         465.61
_chemical_name_systematic
(12E)-12-(4-Benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.0^2,11^.0^4,9^]hexadeca-2(11),4(9)-dien-5-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7576(6)
_cell_length_b                   16.3223(7)
_cell_length_c                   19.2416(8)
_cell_measurement_reflns_used    118400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.1
_cell_volume                     5263.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            186331
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.511
_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.229
_refine_ls_extinction_coef       0.0063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1059P)²+1.8765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                5206
_reflns_number_total             8013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zn2026sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2022725--2022726.cif.'
_cod_database_code               2022725
_cod_database_fobs_code          2022725
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.21074(7) 0.58367(7) 0.03767(7) 0.0427(3) Uani d 1 . .
O O2 0.34366(9) 0.72866(9) -0.13951(8) 0.0577(4) Uani d 1 . .
N N1 0.16512(8) 0.78470(9) 0.16257(8) 0.0424(3) Uani d 1 . .
C C1 0.18856(10) 0.80464(10) 0.09126(10) 0.0405(4) Uani d 1 . .
H H1 0.228435 0.848551 0.090424 0.049 Uiso calc 1 . .
C C2 0.10849(11) 0.83394(11) 0.06103(11) 0.0463(4) Uani d 1 . .
H H2A 0.105807 0.823989 0.011381 0.056 Uiso calc 1 . .
H H2B 0.100310 0.891866 0.069747 0.056 Uiso calc 1 . .
C C3 0.04652(10) 0.78136(11) 0.10060(11) 0.0459(4) Uani d 1 . .
H H3A 0.009062 0.815815 0.125555 0.055 Uiso calc 1 . .
H H3B 0.017141 0.746445 0.068828 0.055 Uiso calc 1 . .
C C4 0.09680(10) 0.72978(10) 0.15142(9) 0.0400(4) Uani d 1 . .
H H4 0.067771 0.720868 0.194982 0.048 Uiso calc 1 . .
C C5 0.12141(9) 0.64808(10) 0.11912(9) 0.0370(3) Uani d 1 . .
C C6 0.18632(9) 0.65699(9) 0.06908(9) 0.0371(3) Uani d 1 . .
C C7 0.21783(9) 0.72967(10) 0.05213(9) 0.0376(3) Uani d 1 . .
C C8 0.08674(10) 0.57522(10) 0.13228(9) 0.0396(4) Uani d 1 . .
H H8 0.109249 0.529878 0.110539 0.048 Uiso calc 1 . .
C C9 0.01749(10) 0.55924(10) 0.17700(9) 0.0382(3) Uani d 1 . .
C C10 0.01149(11) 0.48435(10) 0.21179(10) 0.0435(4) Uani d 1 . .
H H10 0.050998 0.445040 0.205445 0.052 Uiso calc 1 . .
C C11 -0.05206(12) 0.46743(11) 0.25556(10) 0.0475(4) Uani d 1 . .
H H11 -0.053642 0.417504 0.278801 0.057 Uiso calc 1 . .
C C12 -0.11325(11) 0.52321(11) 0.26546(10) 0.0452(4) Uani d 1 . .
C C13 -0.10909(12) 0.59637(12) 0.22870(11) 0.0511(5) Uani d 1 . .
H H13 -0.149884 0.634551 0.233678 0.061 Uiso calc 1 . .
C C14 -0.04585(11) 0.61396(11) 0.18485(11) 0.0486(4) Uani d 1 . .
H H14 -0.045578 0.663009 0.160261 0.058 Uiso calc 1 . .
C C15 0.25631(10) 0.59020(10) -0.02083(9) 0.0377(3) Uani d 1 . .
C C16 0.26745(11) 0.50897(11) -0.05506(10) 0.0447(4) Uani d 1 . .
H H16A 0.218260 0.493661 -0.078242 0.054 Uiso calc 1 . .
H H16B 0.278380 0.468083 -0.019734 0.054 Uiso calc 1 . .
C C17 0.33577(11) 0.50880(11) -0.10836(10) 0.0459(4) Uani d 1 . .
C C18 0.32508(13) 0.58496(12) -0.15407(10) 0.0511(4) Uani d 1 . .
H H18A 0.369117 0.587793 -0.186698 0.061 Uiso calc 1 . .
H H18B 0.276320 0.579014 -0.180759 0.061 Uiso calc 1 . .
C C19 0.32134(10) 0.66405(11) -0.11423(9) 0.0420(4) Uani d 1 . .
C C20 0.28567(9) 0.66154(10) -0.04453(9) 0.0368(3) Uani d 1 . .
C C21 0.28068(9) 0.73973(10) -0.00295(9) 0.0386(3) Uani d 1 . .
H H21 0.264501 0.784237 -0.034095 0.046 Uiso calc 1 . .
C C22 0.36107(10) 0.76184(11) 0.02941(10) 0.0418(4) Uani d 1 . .
C C23 0.39866(12) 0.83551(12) 0.01558(13) 0.0555(5) Uani d 1 . .
H H23 0.375068 0.873040 -0.014421 0.067 Uiso calc 1 . .
C C24 0.47229(14) 0.85379(15) 0.04666(15) 0.0689(7) Uani d 1 . .
H H24 0.496623 0.903724 0.037033 0.083 Uiso calc 1 . .
C C25 0.50927(12) 0.79995(16) 0.09086(13) 0.0624(6) Uani d 1 . .
C C26 0.47107(13) 0.72732(17) 0.10501(14) 0.0688(6) Uani d 1 . .
H H26 0.494539 0.690036 0.135313 0.083 Uiso calc 1 . .
C C27 0.39826(12) 0.70872(14) 0.07493(13) 0.0596(5) Uani d 1 . .
H H27 0.373750 0.659182 0.085642 0.071 Uiso calc 1 . .
C C28 0.22827(13) 0.75329(15) 0.20727(12) 0.0588(5) Uani d 1 . .
H H28A 0.206981 0.742153 0.252617 0.088 Uiso calc 1 . .
H H28B 0.249391 0.703701 0.187734 0.088 Uiso calc 1 . .
H H28C 0.270044 0.793302 0.210916 0.088 Uiso calc 1 . .
C C29 0.33113(16) 0.43051(14) -0.15184(14) 0.0669(6) Uani d 1 . .
H H29A 0.337967 0.383735 -0.122184 0.100 Uiso calc 1 . .
H H29B 0.280025 0.427542 -0.174248 0.100 Uiso calc 1 . .
H H29C 0.372469 0.431112 -0.186370 0.100 Uiso calc 1 . .
C C30 0.41730(12) 0.51242(14) -0.07213(13) 0.0590(5) Uani d 1 . .
H H30A 0.420629 0.561454 -0.044726 0.088 Uiso calc 1 . .
H H30B 0.423397 0.465485 -0.042538 0.088 Uiso calc 1 . .
H H30C 0.458865 0.512600 -0.106463 0.088 Uiso calc 1 . .
C C31 -0.18224(15) 0.50520(14) 0.31352(13) 0.0645(6) Uani d 1 . .
H H31A -0.198385 0.449151 0.307978 0.097 Uiso calc 1 . .
H H31B -0.226148 0.540633 0.302414 0.097 Uiso calc 1 . .
H H31C -0.166058 0.514370 0.360747 0.097 Uiso calc 1 . .
C C32 0.59000(14) 0.8188(2) 0.12213(18) 0.0941(10) Uani d 1 . .
H H32A 0.605958 0.873155 0.109106 0.141 Uiso calc 1 . .
H H32B 0.628525 0.780055 0.105291 0.141 Uiso calc 1 . .
H H32C 0.586766 0.815138 0.171847 0.141 Uiso calc 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 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 O1 C6 . . 116.89(12) ?
C28 N1 C1 . . 115.90(15) ?
C28 N1 C4 . . 115.93(15) ?
C1 N1 C4 . . 102.00(13) ?
N1 C1 C7 . . 111.86(14) ?
N1 C1 C2 . . 100.92(14) ?
C7 C1 C2 . . 110.16(15) ?
N1 C1 H1 . . 111.2 ?
C7 C1 H1 . . 111.2 ?
C2 C1 H1 . . 111.2 ?
C1 C2 C3 . . 103.11(14) ?
C1 C2 H2A . . 111.1 ?
C3 C2 H2A . . 111.1 ?
C1 C2 H2B . . 111.1 ?
C3 C2 H2B . . 111.1 ?
H2A C2 H2B . . 109.1 ?
C4 C3 C2 . . 104.38(14) ?
C4 C3 H3A . . 110.9 ?
C2 C3 H3A . . 110.9 ?
C4 C3 H3B . . 110.9 ?
C2 C3 H3B . . 110.9 ?
H3A C3 H3B . . 108.9 ?
N1 C4 C5 . . 112.42(13) ?
N1 C4 C3 . . 100.68(13) ?
C5 C4 C3 . . 111.48(15) ?
N1 C4 H4 . . 110.6 ?
C5 C4 H4 . . 110.6 ?
C3 C4 H4 . . 110.6 ?
C8 C5 C6 . . 122.22(15) ?
C8 C5 C4 . . 125.27(15) ?
C6 C5 C4 . . 112.48(13) ?
C7 C6 O1 . . 122.44(15) ?
C7 C6 C5 . . 122.87(15) ?
O1 C6 C5 . . 114.63(13) ?
C6 C7 C21 . . 123.02(15) ?
C6 C7 C1 . . 117.77(15) ?
C21 C7 C1 . . 119.21(14) ?
C5 C8 C9 . . 127.43(16) ?
C5 C8 H8 . . 116.3 ?
C9 C8 H8 . . 116.3 ?
C14 C9 C10 . . 116.96(15) ?
C14 C9 C8 . . 123.43(15) ?
C10 C9 C8 . . 119.55(15) ?
C11 C10 C9 . . 121.39(16) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C10 C11 C12 . . 121.46(16) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C11 C12 C13 . . 117.25(17) ?
C11 C12 C31 . . 121.57(17) ?
C13 C12 C31 . . 121.17(18) ?
C14 C13 C12 . . 121.78(17) ?
C14 C13 H13 . . 119.1 ?
C12 C13 H13 . . 119.1 ?
C13 C14 C9 . . 121.03(16) ?
C13 C14 H14 . . 119.5 ?
C9 C14 H14 . . 119.5 ?
C20 C15 O1 . . 123.55(15) ?
C20 C15 C16 . . 125.05(15) ?
O1 C15 C16 . . 111.39(13) ?
C15 C16 C17 . . 112.91(14) ?
C15 C16 H16A . . 109.0 ?
C17 C16 H16A . . 109.0 ?
C15 C16 H16B . . 109.0 ?
C17 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C29 C17 C18 . . 110.96(18) ?
C29 C17 C30 . . 109.03(18) ?
C18 C17 C30 . . 109.47(16) ?
C29 C17 C16 . . 109.18(16) ?
C18 C17 C16 . . 107.11(15) ?
C30 C17 C16 . . 111.09(17) ?
C19 C18 C17 . . 114.13(16) ?
C19 C18 H18A . . 108.7 ?
C17 C18 H18A . . 108.7 ?
C19 C18 H18B . . 108.7 ?
C17 C18 H18B . . 108.7 ?
H18A C18 H18B . . 107.6 ?
O2 C19 C20 . . 120.85(17) ?
O2 C19 C18 . . 121.77(17) ?
C20 C19 C18 . . 117.30(15) ?
C15 C20 C19 . . 118.89(15) ?
C15 C20 C21 . . 122.19(15) ?
C19 C20 C21 . . 118.89(14) ?
C7 C21 C20 . . 108.68(13) ?
C7 C21 C22 . . 110.88(15) ?
C20 C21 C22 . . 111.55(13) ?
C7 C21 H21 . . 108.6 ?
C20 C21 H21 . . 108.6 ?
C22 C21 H21 . . 108.6 ?
C27 C22 C23 . . 117.53(18) ?
C27 C22 C21 . . 120.54(16) ?
C23 C22 C21 . . 121.92(17) ?
C22 C23 C24 . . 120.2(2) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C25 C24 C23 . . 121.7(2) ?
C25 C24 H24 . . 119.1 ?
C23 C24 H24 . . 119.1 ?
C24 C25 C26 . . 117.7(2) ?
C24 C25 C32 . . 121.4(2) ?
C26 C25 C32 . . 120.9(3) ?
C25 C26 C27 . . 121.1(2) ?
C25 C26 H26 . . 119.4 ?
C27 C26 H26 . . 119.4 ?
C22 C27 C26 . . 121.7(2) ?
C22 C27 H27 . . 119.2 ?
C26 C27 H27 . . 119.2 ?
N1 C28 H28A . . 109.5 ?
N1 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
N1 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C17 C29 H29A . . 109.5 ?
C17 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C17 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C17 C30 H30A . . 109.5 ?
C17 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C17 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C12 C31 H31A . . 109.5 ?
C12 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C12 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C25 C32 H32A . . 109.5 ?
C25 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C25 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C15 . 1.364(2) ?
O1 C6 . 1.4018(19) ?
O2 C19 . 1.220(2) ?
N1 C28 . 1.457(2) ?
N1 C1 . 1.464(2) ?
N1 C4 . 1.470(2) ?
C1 C7 . 1.518(2) ?
C1 C2 . 1.539(2) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.547(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.541(2) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.528(2) ?
C4 H4 . 0.9800 ?
C5 C8 . 1.348(2) ?
C5 C6 . 1.460(2) ?
C6 C7 . 1.339(2) ?
C7 C21 . 1.503(2) ?
C8 C9 . 1.468(2) ?
C8 H8 . 0.9300 ?
C9 C14 . 1.395(2) ?
C9 C10 . 1.397(2) ?
C10 C11 . 1.385(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.384(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.390(3) ?
C12 C31 . 1.509(3) ?
C13 C14 . 1.385(3) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C20 . 1.344(2) ?
C15 C16 . 1.492(2) ?
C16 C17 . 1.537(2) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C29 . 1.529(3) ?
C17 C18 . 1.533(3) ?
C17 C30 . 1.535(3) ?
C18 C19 . 1.503(3) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.469(2) ?
C20 C21 . 1.509(2) ?
C21 C22 . 1.527(2) ?
C21 H21 . 0.9800 ?
C22 C27 . 1.381(3) ?
C22 C23 . 1.383(2) ?
C23 C24 . 1.403(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.371(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.375(4) ?
C25 C32 . 1.512(3) ?
C26 C27 . 1.384(3) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 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
_geom_hbond_publ_flag
C8 H8 O1 . 0.93 2.37 2.766(2) 105 yes
C14 H14 O2 4_465 0.93 2.59 3.285(2) 131 yes
C3 H3B Cg 4_465 0.97 2.88 3.795(2) 152 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C28 N1 C1 C7 . . . . 62.30(19) ?
C4 N1 C1 C7 . . . . -64.57(16) ?
C28 N1 C1 C2 . . . . 179.41(15) ?
C4 N1 C1 C2 . . . . 52.53(15) ?
N1 C1 C2 C3 . . . . -32.38(17) ?
C7 C1 C2 C3 . . . . 85.97(17) ?
C1 C2 C3 C4 . . . . 2.13(18) ?
C28 N1 C4 C5 . . . . -58.9(2) ?
C1 N1 C4 C5 . . . . 67.99(16) ?
C28 N1 C4 C3 . . . . -177.62(16) ?
C1 N1 C4 C3 . . . . -50.76(15) ?
C2 C3 C4 N1 . . . . 28.68(17) ?
C2 C3 C4 C5 . . . . -90.75(17) ?
N1 C4 C5 C8 . . . . 146.10(17) ?
C3 C4 C5 C8 . . . . -101.7(2) ?
N1 C4 C5 C6 . . . . -36.0(2) ?
C3 C4 C5 C6 . . . . 76.16(18) ?
C15 O1 C6 C7 . . . . -12.9(2) ?
C15 O1 C6 C5 . . . . 164.29(14) ?
C8 C5 C6 C7 . . . . 175.52(17) ?
C4 C5 C6 C7 . . . . -2.4(2) ?
C8 C5 C6 O1 . . . . -1.7(2) ?
C4 C5 C6 O1 . . . . -179.63(14) ?
O1 C6 C7 C21 . . . . 1.4(3) ?
C5 C6 C7 C21 . . . . -175.61(15) ?
O1 C6 C7 C1 . . . . -178.09(15) ?
C5 C6 C7 C1 . . . . 4.9(3) ?
N1 C1 C7 C6 . . . . 30.9(2) ?
C2 C1 C7 C6 . . . . -80.5(2) ?
N1 C1 C7 C21 . . . . -148.60(15) ?
C2 C1 C7 C21 . . . . 100.01(17) ?
C6 C5 C8 C9 . . . . -174.93(16) ?
C4 C5 C8 C9 . . . . 2.7(3) ?
C5 C8 C9 C14 . . . . 33.7(3) ?
C5 C8 C9 C10 . . . . -149.18(19) ?
C14 C9 C10 C11 . . . . -4.0(3) ?
C8 C9 C10 C11 . . . . 178.71(17) ?
C9 C10 C11 C12 . . . . 1.5(3) ?
C10 C11 C12 C13 . . . . 1.1(3) ?
C10 C11 C12 C31 . . . . -179.5(2) ?
C11 C12 C13 C14 . . . . -1.2(3) ?
C31 C12 C13 C14 . . . . 179.5(2) ?
C12 C13 C14 C9 . . . . -1.4(3) ?
C10 C9 C14 C13 . . . . 3.9(3) ?
C8 C9 C14 C13 . . . . -178.88(19) ?
C6 O1 C15 C20 . . . . 7.7(2) ?
C6 O1 C15 C16 . . . . -171.12(14) ?
C20 C15 C16 C17 . . . . 17.0(3) ?
O1 C15 C16 C17 . . . . -164.20(15) ?
C15 C16 C17 C29 . . . . -167.58(18) ?
C15 C16 C17 C18 . . . . -47.4(2) ?
C15 C16 C17 C30 . . . . 72.1(2) ?
C29 C17 C18 C19 . . . . 174.65(17) ?
C30 C17 C18 C19 . . . . -65.0(2) ?
C16 C17 C18 C19 . . . . 55.6(2) ?
C17 C18 C19 O2 . . . . 150.97(18) ?
C17 C18 C19 C20 . . . . -32.2(2) ?
O1 C15 C20 C19 . . . . -168.96(15) ?
C16 C15 C20 C19 . . . . 9.7(3) ?
O1 C15 C20 C21 . . . . 8.9(3) ?
C16 C15 C20 C21 . . . . -172.43(16) ?
O2 C19 C20 C15 . . . . 174.93(17) ?
C18 C19 C20 C15 . . . . -1.9(2) ?
O2 C19 C20 C21 . . . . -3.0(2) ?
C18 C19 C20 C21 . . . . -179.88(15) ?
C6 C7 C21 C20 . . . . 13.3(2) ?
C1 C7 C21 C20 . . . . -167.26(14) ?
C6 C7 C21 C22 . . . . -109.67(18) ?
C1 C7 C21 C22 . . . . 69.79(19) ?
C15 C20 C21 C7 . . . . -18.3(2) ?
C19 C20 C21 C7 . . . . 159.56(14) ?
C15 C20 C21 C22 . . . . 104.24(18) ?
C19 C20 C21 C22 . . . . -77.90(19) ?
C7 C21 C22 C27 . . . . 61.8(2) ?
C20 C21 C22 C27 . . . . -59.5(2) ?
C7 C21 C22 C23 . . . . -117.10(19) ?
C20 C21 C22 C23 . . . . 121.62(19) ?
C27 C22 C23 C24 . . . . 0.7(3) ?
C21 C22 C23 C24 . . . . 179.61(18) ?
C22 C23 C24 C25 . . . . 0.4(3) ?
C23 C24 C25 C26 . . . . -1.2(3) ?
C23 C24 C25 C32 . . . . 177.8(2) ?
C24 C25 C26 C27 . . . . 0.8(4) ?
C32 C25 C26 C27 . . . . -178.1(2) ?
C23 C22 C27 C26 . . . . -1.0(3) ?
C21 C22 C27 C26 . . . . -179.9(2) ?
C25 C26 C27 C22 . . . . 0.2(4) ?
