##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.3
_journal_date_recd_electronic     2012-03-12
_journal_date_accepted     2012-03-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      4
_journal_page_first     o1124
_journal_page_last     o1124
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812011105
_journal_coeditor_code     TK5068
_publ_contact_author_name     'Dr P.L. Nilantha Lakshman'
_publ_contact_author_address
;
Department of Food science and Technology
University of Ruhuna
Mapalana
Kamburupitiya (81100)
Sri Lanka
;
_publ_contact_author_email     'plakshmannilantha@ymail.com'
_publ_contact_author_fax     '+94-41-2292384'
_publ_contact_author_phone     '+94-41-2292200'
_publ_section_title
;\
5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(4-methylphenyl)-4,5-dihydrofuran-3-\
carbonitrile
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Suresh, J.' .
;
Department of Physics
The Madura College,
Madurai 625 011
India
;
    'Vishnupriya, R.' .
;
Department of Physics
The Madura College,
Madurai 625 011
India
;
    'P. Gunasekaran' .
;
Department of Organic Chemistry
School of Chemistry
Madurai Kamaraj University
Madurai 625 021
India
;
    'Perumal, S.' .
;
Department of Organic Chemistry
School of Chemistry
Madurai Kamaraj University
Madurai 625 021
India
;
    'Lakshman, P. L. Nilantha' .
;
Department of Food Science and Technology
University of Ruhuna
Mapalana
Kamburupitiya 81100
Sri Lanka
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(4-methylphenyl)-4,5-dihydrofuran-
3-carbonitrile
;
_chemical_name_common     ?
_chemical_formula_moiety     'C27 H20 N2 O2'
_chemical_formula_sum     'C27 H20 N2 O2'
_chemical_formula_iupac     'C27 H20 N2 O2'
_chemical_formula_weight     404.45
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     9.8084(4)
_cell_length_b     15.9553(7)
_cell_length_c     13.8782(7)
_cell_angle_alpha     90.00
_cell_angle_beta     107.185(2)
_cell_angle_gamma     90.00
_cell_volume     2074.92(16)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2000
_cell_measurement_theta_min     2
_cell_measurement_theta_max     31
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     pale-yellow
_exptl_crystal_size_max     0.19
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.295
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     848
_exptl_absorpt_coefficient_mu     0.082
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.967
_exptl_absorpt_correction_T_max     0.974
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII'
_diffrn_measurement_method     '\w and \f'
_diffrn_detector_area_resol_mean     0
_diffrn_reflns_number     21144
_diffrn_reflns_av_R_equivalents     0.0384
_diffrn_reflns_av_sigmaI/netI     0.0376
_diffrn_reflns_theta_min     2.00
_diffrn_reflns_theta_max     27.34
_diffrn_reflns_theta_full     27.34
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     4647
_reflns_number_gt     3017
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0814
_refine_ls_R_factor_gt     0.0448
_refine_ls_wR_factor_gt     0.1106
_refine_ls_wR_factor_ref     0.1326
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_restrained_S_all     1.024
_refine_ls_number_reflns     4647
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.5454P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.247
_refine_diff_density_min     -0.218
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    H H2 1.231(2) -0.0946(12) 0.5116(14) 0.044(5) Uiso d . 1 1 . .
    C C1 0.7913(2) -0.08013(11) 0.21842(13) 0.0408(4) Uani d . 1 1 . .
    C C2 0.78765(18) 0.00744(10) 0.23169(12) 0.0331(4) Uani d . 1 1 . .
    C C3 0.88408(17) 0.05202(10) 0.30178(12) 0.0301(4) Uani d . 1 1 . .
    C C4 0.71584(17) 0.14707(10) 0.22283(12) 0.0318(4) Uani d . 1 1 . .
    H H4 0.7178 0.1947 0.1787 0.038 Uiso calc R 1 1 . .
    C C5 0.68263(18) 0.06474(10) 0.15994(12) 0.0314(4) Uani d . 1 1 . .
    H H5 0.5848 0.0465 0.1531 0.038 Uiso calc R 1 1 . .
    C C6 0.7683(3) 0.09390(17) -0.23642(17) 0.0734(7) Uani d . 1 1 . .
    H H6A 0.8681 0.0883 -0.2296 0.110 Uiso calc R 1 1 . .
    H H6B 0.7350 0.1474 -0.2658 0.110 Uiso calc R 1 1 . .
    H H6C 0.7163 0.0501 -0.2791 0.110 Uiso calc R 1 1 . .
    C C31 1.01403(17) 0.02910(10) 0.37695(12) 0.0310(4) Uani d . 1 1 . .
    C C32 1.12543(17) 0.08399(11) 0.43391(12) 0.0325(4) Uani d . 1 1 . .
    C C33 1.14643(19) 0.17039(11) 0.44071(14) 0.0405(4) Uani d . 1 1 . .
    H H33 1.0781 0.2066 0.4014 0.049 Uiso calc R 1 1 . .
    C C34 1.2696(2) 0.20113(13) 0.50646(16) 0.0535(5) Uani d . 1 1 . .
    H H34 1.2841 0.2588 0.5116 0.064 Uiso calc R 1 1 . .
    C C35 1.3735(2) 0.14808(14) 0.56565(17) 0.0615(6) Uani d . 1 1 . .
    H H35 1.4558 0.1709 0.6097 0.074 Uiso calc R 1 1 . .
    C C36 1.3567(2) 0.06253(14) 0.56019(15) 0.0527(5) Uani d . 1 1 . .
    H H36 1.4263 0.0268 0.5991 0.063 Uiso calc R 1 1 . .
    C C37 1.23189(18) 0.03164(11) 0.49441(13) 0.0367(4) Uani d . 1 1 . .
    C C38 1.05756(18) -0.05100(11) 0.40606(13) 0.0357(4) Uani d . 1 1 . .
    H H38 1.0052 -0.0992 0.3819 0.043 Uiso calc R 1 1 . .
    C C41 0.60327(18) 0.16108(10) 0.27659(13) 0.0337(4) Uani d . 1 1 . .
    C C42 0.45710(18) 0.18082(11) 0.21168(13) 0.0372(4) Uani d . 1 1 . .
    C C43 0.4312(2) 0.21107(12) 0.11489(14) 0.0463(5) Uani d . 1 1 . .
    H H43 0.5073 0.2244 0.0906 0.056 Uiso calc R 1 1 . .
    C C44 0.2925(2) 0.22178(14) 0.05363(17) 0.0619(6) Uani d . 1 1 . .
    H H44 0.2753 0.2419 -0.0118 0.074 Uiso calc R 1 1 . .
    C C45 0.1806(3) 0.20254(16) 0.0902(2) 0.0759(8) Uani d . 1 1 . .
    H H45 0.0873 0.2089 0.0490 0.091 Uiso calc R 1 1 . .
    C C46 0.2051(3) 0.17414(18) 0.1867(2) 0.0786(8) Uani d . 1 1 . .
    H H46 0.1287 0.1622 0.2112 0.094 Uiso calc R 1 1 . .
    C C47 0.3427(2) 0.16313(14) 0.24769(17) 0.0574(6) Uani d . 1 1 . .
    H H47 0.3589 0.1437 0.3133 0.069 Uiso calc R 1 1 . .
    C C51 0.70509(18) 0.07130(10) 0.05677(12) 0.0320(4) Uani d . 1 1 . .
    C C52 0.59093(19) 0.08565(11) -0.02828(13) 0.0380(4) Uani d . 1 1 . .
    H H52 0.4993 0.0900 -0.0222 0.046 Uiso calc R 1 1 . .
    C C53 0.6116(2) 0.09362(12) -0.12209(14) 0.0447(5) Uani d . 1 1 . .
    H H53 0.5334 0.1032 -0.1782 0.054 Uiso calc R 1 1 . .
    C C54 0.7455(2) 0.08765(12) -0.13439(15) 0.0465(5) Uani d . 1 1 . .
    C C55 0.8592(2) 0.07429(13) -0.04929(16) 0.0503(5) Uani d . 1 1 . .
    H H55 0.9509 0.0707 -0.0555 0.060 Uiso calc R 1 1 . .
    C C56 0.8396(2) 0.06610(12) 0.04483(14) 0.0426(4) Uani d . 1 1 . .
    H H56 0.9181 0.0570 0.1009 0.051 Uiso calc R 1 1 . .
    N N1 0.7928(2) -0.15113(11) 0.20826(15) 0.0670(6) Uani d . 1 1 . .
    N N2 1.18746(16) -0.04969(10) 0.47495(11) 0.0387(4) Uani d . 1 1 . .
    O O1 0.85398(12) 0.13585(7) 0.29520(9) 0.0369(3) Uani d . 1 1 . .
    O O2 0.62895(14) 0.14959(8) 0.36623(9) 0.0452(3) Uani d . 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0479(11) 0.0332(10) 0.0347(10) 0.0026(8) 0.0019(8) -0.0008(8)
    C2 0.0382(9) 0.0284(8) 0.0297(9) 0.0029(7) 0.0054(7) 0.0004(7)
    C3 0.0333(9) 0.0274(8) 0.0293(9) 0.0050(7) 0.0086(7) 0.0024(7)
    C4 0.0329(9) 0.0289(9) 0.0287(9) 0.0038(6) 0.0014(7) 0.0007(7)
    C5 0.0322(9) 0.0284(8) 0.0306(9) 0.0002(6) 0.0047(7) -0.0014(7)
    C6 0.0889(19) 0.0920(19) 0.0465(14) 0.0128(14) 0.0310(13) 0.0068(12)
    C31 0.0336(9) 0.0323(9) 0.0273(9) 0.0033(7) 0.0093(7) 0.0010(7)
    C32 0.0326(9) 0.0384(9) 0.0272(9) 0.0009(7) 0.0099(7) 0.0021(7)
    C33 0.0412(10) 0.0380(10) 0.0403(11) -0.0008(8) 0.0091(8) 0.0031(8)
    C34 0.0522(13) 0.0450(12) 0.0566(13) -0.0126(9) 0.0057(10) -0.0017(10)
    C35 0.0471(13) 0.0626(15) 0.0604(15) -0.0160(10) -0.0061(11) 0.0037(11)
    C36 0.0389(11) 0.0599(13) 0.0495(12) -0.0012(9) -0.0021(9) 0.0106(10)
    C37 0.0345(10) 0.0417(10) 0.0328(9) 0.0018(7) 0.0083(8) 0.0054(7)
    C38 0.0385(10) 0.0363(9) 0.0306(9) 0.0027(7) 0.0075(8) 0.0002(7)
    C41 0.0402(10) 0.0257(8) 0.0306(9) 0.0035(7) 0.0031(7) -0.0009(7)
    C42 0.0365(10) 0.0361(9) 0.0343(10) 0.0075(7) 0.0030(8) -0.0048(7)
    C43 0.0479(11) 0.0472(11) 0.0369(11) 0.0155(9) 0.0020(9) -0.0002(8)
    C44 0.0636(15) 0.0593(14) 0.0459(13) 0.0249(11) -0.0098(11) -0.0050(10)
    C45 0.0428(13) 0.0837(18) 0.081(2) 0.0188(12) -0.0127(13) -0.0223(15)
    C46 0.0410(13) 0.105(2) 0.085(2) 0.0046(13) 0.0114(13) -0.0088(16)
    C47 0.0429(12) 0.0740(15) 0.0535(13) 0.0057(10) 0.0115(10) 0.0012(11)
    C51 0.0358(9) 0.0263(8) 0.0310(9) 0.0028(7) 0.0052(7) -0.0013(7)
    C52 0.0342(10) 0.0407(10) 0.0360(10) -0.0023(7) 0.0054(8) -0.0015(8)
    C53 0.0501(12) 0.0482(11) 0.0300(10) -0.0001(9) 0.0029(9) 0.0024(8)
    C54 0.0597(13) 0.0430(11) 0.0390(11) 0.0073(9) 0.0180(10) 0.0016(8)
    C55 0.0473(12) 0.0582(13) 0.0499(12) 0.0167(9) 0.0210(10) 0.0063(10)
    C56 0.0373(10) 0.0482(11) 0.0391(11) 0.0107(8) 0.0062(8) 0.0030(8)
    N1 0.0830(14) 0.0337(10) 0.0688(13) 0.0048(9) -0.0014(11) -0.0071(8)
    N2 0.0395(8) 0.0369(8) 0.0357(8) 0.0085(7) 0.0051(7) 0.0084(7)
    O1 0.0331(6) 0.0279(6) 0.0415(7) 0.0036(5) -0.0016(5) -0.0029(5)
    O2 0.0515(8) 0.0508(8) 0.0290(7) 0.0095(6) 0.0051(6) 0.0042(6)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    C1 N1 . 1.142(2) ?
    C1 C2 . 1.411(2) ?
    C2 C3 . 1.343(2) ?
    C2 C5 . 1.511(2) ?
    C3 O1 . 1.3670(18) ?
    C3 C31 . 1.436(2) ?
    C4 O1 . 1.4397(19) ?
    C4 C41 . 1.521(2) ?
    C4 C5 . 1.557(2) ?
    C4 H4 . 0.9800 ?
    C5 C51 . 1.515(2) ?
    C5 H5 . 0.9800 ?
    C6 C54 . 1.501(3) ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 0.9600 ?
    C31 C38 . 1.370(2) ?
    C31 C32 . 1.441(2) ?
    C32 C33 . 1.393(2) ?
    C32 C37 . 1.405(2) ?
    C33 C34 . 1.372(3) ?
    C33 H33 . 0.9300 ?
    C34 C35 . 1.391(3) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.374(3) ?
    C35 H35 . 0.9300 ?
    C36 C37 . 1.383(3) ?
    C36 H36 . 0.9300 ?
    C37 N2 . 1.370(2) ?
    C38 N2 . 1.348(2) ?
    C38 H38 . 0.9300 ?
    C41 O2 . 1.208(2) ?
    C41 C42 . 1.484(2) ?
    C42 C43 . 1.379(3) ?
    C42 C47 . 1.386(3) ?
    C43 C44 . 1.385(3) ?
    C43 H43 . 0.9300 ?
    C44 C45 . 1.374(3) ?
    C44 H44 . 0.9300 ?
    C45 C46 . 1.366(4) ?
    C45 H45 . 0.9300 ?
    C46 C47 . 1.376(3) ?
    C46 H46 . 0.9300 ?
    C47 H47 . 0.9300 ?
    C51 C56 . 1.380(2) ?
    C51 C52 . 1.385(2) ?
    C52 C53 . 1.381(3) ?
    C52 H52 . 0.9300 ?
    C53 C54 . 1.377(3) ?
    C53 H53 . 0.9300 ?
    C54 C55 . 1.381(3) ?
    C55 C56 . 1.381(3) ?
    C55 H55 . 0.9300 ?
    C56 H56 . 0.9300 ?
    N2 H2 . 0.91(2) ?
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
    N1 C1 C2 . . 179.0(2) ?
    C3 C2 C1 . . 125.41(15) ?
    C3 C2 C5 . . 110.74(14) ?
    C1 C2 C5 . . 123.49(15) ?
    C2 C3 O1 . . 112.21(14) ?
    C2 C3 C31 . . 132.51(15) ?
    O1 C3 C31 . . 115.18(14) ?
    O1 C4 C41 . . 110.25(13) ?
    O1 C4 C5 . . 106.50(12) ?
    C41 C4 C5 . . 109.70(13) ?
    O1 C4 H4 . . 110.1 ?
    C41 C4 H4 . . 110.1 ?
    C5 C4 H4 . . 110.1 ?
    C2 C5 C51 . . 113.80(13) ?
    C2 C5 C4 . . 98.75(12) ?
    C51 C5 C4 . . 113.99(13) ?
    C2 C5 H5 . . 109.9 ?
    C51 C5 H5 . . 109.9 ?
    C4 C5 H5 . . 109.9 ?
    C54 C6 H6A . . 109.5 ?
    C54 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C54 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    C38 C31 C3 . . 125.75(15) ?
    C38 C31 C32 . . 106.58(15) ?
    C3 C31 C32 . . 127.64(15) ?
    C33 C32 C37 . . 118.61(16) ?
    C33 C32 C31 . . 135.37(16) ?
    C37 C32 C31 . . 106.01(15) ?
    C34 C33 C32 . . 118.84(17) ?
    C34 C33 H33 . . 120.6 ?
    C32 C33 H33 . . 120.6 ?
    C33 C34 C35 . . 121.53(19) ?
    C33 C34 H34 . . 119.2 ?
    C35 C34 H34 . . 119.2 ?
    C36 C35 C34 . . 121.10(19) ?
    C36 C35 H35 . . 119.4 ?
    C34 C35 H35 . . 119.4 ?
    C35 C36 C37 . . 117.31(18) ?
    C35 C36 H36 . . 121.3 ?
    C37 C36 H36 . . 121.3 ?
    N2 C37 C36 . . 129.44(17) ?
    N2 C37 C32 . . 107.95(15) ?
    C36 C37 C32 . . 122.60(17) ?
    N2 C38 C31 . . 109.98(15) ?
    N2 C38 H38 . . 125.0 ?
    C31 C38 H38 . . 125.0 ?
    O2 C41 C42 . . 121.82(17) ?
    O2 C41 C4 . . 121.48(15) ?
    C42 C41 C4 . . 116.40(14) ?
    C43 C42 C47 . . 119.15(18) ?
    C43 C42 C41 . . 122.17(17) ?
    C47 C42 C41 . . 118.55(17) ?
    C42 C43 C44 . . 120.4(2) ?
    C42 C43 H43 . . 119.8 ?
    C44 C43 H43 . . 119.8 ?
    C45 C44 C43 . . 119.5(2) ?
    C45 C44 H44 . . 120.2 ?
    C43 C44 H44 . . 120.2 ?
    C46 C45 C44 . . 120.5(2) ?
    C46 C45 H45 . . 119.7 ?
    C44 C45 H45 . . 119.7 ?
    C45 C46 C47 . . 120.2(2) ?
    C45 C46 H46 . . 119.9 ?
    C47 C46 H46 . . 119.9 ?
    C46 C47 C42 . . 120.2(2) ?
    C46 C47 H47 . . 119.9 ?
    C42 C47 H47 . . 119.9 ?
    C56 C51 C52 . . 117.94(16) ?
    C56 C51 C5 . . 121.36(15) ?
    C52 C51 C5 . . 120.67(15) ?
    C53 C52 C51 . . 120.77(17) ?
    C53 C52 H52 . . 119.6 ?
    C51 C52 H52 . . 119.6 ?
    C54 C53 C52 . . 121.43(18) ?
    C54 C53 H53 . . 119.3 ?
    C52 C53 H53 . . 119.3 ?
    C53 C54 C55 . . 117.63(18) ?
    C53 C54 C6 . . 121.72(19) ?
    C55 C54 C6 . . 120.64(19) ?
    C54 C55 C56 . . 121.37(19) ?
    C54 C55 H55 . . 119.3 ?
    C56 C55 H55 . . 119.3 ?
    C51 C56 C55 . . 120.85(17) ?
    C51 C56 H56 . . 119.6 ?
    C55 C56 H56 . . 119.6 ?
    C38 N2 C37 . . 109.46(14) ?
    C38 N2 H2 . . 125.2(12) ?
    C37 N2 H2 . . 124.4(12) ?
    C3 O1 C4 . . 107.96(12) ?
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
    N1 C1 C2 C3 . . . . 106(14) ?
    N1 C1 C2 C5 . . . . -82(14) ?
    C1 C2 C3 O1 . . . . 178.88(16) ?
    C5 C2 C3 O1 . . . . 5.6(2) ?
    C1 C2 C3 C31 . . . . 2.8(3) ?
    C5 C2 C3 C31 . . . . -170.48(17) ?
    C3 C2 C5 C51 . . . . 106.09(16) ?
    C1 C2 C5 C51 . . . . -67.3(2) ?
    C3 C2 C5 C4 . . . . -15.07(18) ?
    C1 C2 C5 C4 . . . . 171.50(16) ?
    O1 C4 C5 C2 . . . . 18.97(16) ?
    C41 C4 C5 C2 . . . . -100.33(14) ?
    O1 C4 C5 C51 . . . . -102.04(15) ?
    C41 C4 C5 C51 . . . . 138.65(14) ?
    C2 C3 C31 C38 . . . . -12.6(3) ?
    O1 C3 C31 C38 . . . . 171.41(15) ?
    C2 C3 C31 C32 . . . . 165.29(18) ?
    O1 C3 C31 C32 . . . . -10.7(2) ?
    C38 C31 C32 C33 . . . . -179.13(19) ?
    C3 C31 C32 C33 . . . . 2.7(3) ?
    C38 C31 C32 C37 . . . . 0.53(18) ?
    C3 C31 C32 C37 . . . . -177.68(16) ?
    C37 C32 C33 C34 . . . . -0.3(3) ?
    C31 C32 C33 C34 . . . . 179.29(19) ?
    C32 C33 C34 C35 . . . . 0.3(3) ?
    C33 C34 C35 C36 . . . . 0.2(4) ?
    C34 C35 C36 C37 . . . . -0.7(3) ?
    C35 C36 C37 N2 . . . . -179.33(19) ?
    C35 C36 C37 C32 . . . . 0.6(3) ?
    C33 C32 C37 N2 . . . . 179.83(15) ?
    C31 C32 C37 N2 . . . . 0.10(19) ?
    C33 C32 C37 C36 . . . . -0.1(3) ?
    C31 C32 C37 C36 . . . . -179.88(17) ?
    C3 C31 C38 N2 . . . . 177.26(15) ?
    C32 C31 C38 N2 . . . . -0.99(19) ?
    O1 C4 C41 O2 . . . . -11.2(2) ?
    C5 C4 C41 O2 . . . . 105.78(18) ?
    O1 C4 C41 C42 . . . . 175.00(13) ?
    C5 C4 C41 C42 . . . . -68.02(17) ?
    O2 C41 C42 C43 . . . . 166.10(17) ?
    C4 C41 C42 C43 . . . . -20.1(2) ?
    O2 C41 C42 C47 . . . . -18.1(3) ?
    C4 C41 C42 C47 . . . . 155.73(17) ?
    C47 C42 C43 C44 . . . . -1.5(3) ?
    C41 C42 C43 C44 . . . . 174.33(17) ?
    C42 C43 C44 C45 . . . . 0.4(3) ?
    C43 C44 C45 C46 . . . . 0.9(4) ?
    C44 C45 C46 C47 . . . . -1.1(4) ?
    C45 C46 C47 C42 . . . . 0.0(4) ?
    C43 C42 C47 C46 . . . . 1.3(3) ?
    C41 C42 C47 C46 . . . . -174.7(2) ?
    C2 C5 C51 C56 . . . . -32.8(2) ?
    C4 C5 C51 C56 . . . . 79.46(19) ?
    C2 C5 C51 C52 . . . . 149.49(15) ?
    C4 C5 C51 C52 . . . . -98.29(18) ?
    C56 C51 C52 C53 . . . . 0.6(3) ?
    C5 C51 C52 C53 . . . . 178.47(16) ?
    C51 C52 C53 C54 . . . . 0.0(3) ?
    C52 C53 C54 C55 . . . . -0.7(3) ?
    C52 C53 C54 C6 . . . . 178.30(19) ?
    C53 C54 C55 C56 . . . . 0.8(3) ?
    C6 C54 C55 C56 . . . . -178.2(2) ?
    C52 C51 C56 C55 . . . . -0.5(3) ?
    C5 C51 C56 C55 . . . . -178.35(16) ?
    C54 C55 C56 C51 . . . . -0.2(3) ?
    C31 C38 N2 C37 . . . . 1.1(2) ?
    C36 C37 N2 C38 . . . . 179.26(19) ?
    C32 C37 N2 C38 . . . . -0.7(2) ?
    C2 C3 O1 C4 . . . . 7.86(18) ?
    C31 C3 O1 C4 . . . . -175.33(14) ?
    C41 C4 O1 C3 . . . . 101.52(14) ?
    C5 C4 O1 C3 . . . . -17.43(17) ?
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
    C33 H33 O1 . 0.93 2.52 3.032(2) 115
    N2 H2 O2 3_756 0.91(2) 2.04(2) 2.880(2) 154
    C44 H44 O2 4_565 0.93 2.55 3.329(3) 142
    C34 H34 Cg1 4_555 0.93 2.69 3.556(3) 156