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#$Date: 2024-06-13 03:30:34 +0200 (Thu 13 de Jun de 2024) $
#$Revision: 292341 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/88/7248850.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_7248850
loop_
_publ_author_name
'Arumugam, Natarajan'
'Darshan V. M., Datta'
'Venketesh, Vishal'
'Pradhan, Sai Sanwid'
'Garg, Anuj'
'Sivaramakrishnan, Venketesh'
'Kanchi, Subbarao'
'Mahalingam, Sakkarapalayam M.'
_publ_section_title
;
 Synthesis, computational docking and molecular dynamics studies of a new
 class of spiroquinoxalinopyrrolidine embedded chromanone hybrids as
 potent anti-cholinesterase agents
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              18815
_journal_page_last               18831
_journal_paper_doi               10.1039/D4RA02432J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C40 H31 N3 O3'
_chemical_formula_weight         601.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc29dm1d
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.878(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4850(18)
_cell_length_b                   11.0322(14)
_cell_length_c                   21.808(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3135.6(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36001
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.612
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1264
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0909
_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)+(0.0433P)²+3.1510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3390
_reflns_number_total             6130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra02432j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248850
_shelx_shelxl_version_number     2018/3
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.67299(19) 0.2219(2) 0.38852(12) 0.0470(7) Uani 1 1 d . . . . .
O3 O 0.8908(2) 0.4876(3) 0.42205(13) 0.0572(8) Uani 1 1 d . . . . .
N2 N 0.6062(2) 0.2699(3) 0.52877(14) 0.0375(7) Uani 1 1 d . . . . .
N3 N 0.4243(2) 0.3296(3) 0.43207(15) 0.0421(8) Uani 1 1 d . . . . .
N1 N 0.7459(3) 0.5037(3) 0.53677(16) 0.0411(9) Uani 1 1 d . . . . .
O1 O 1.0760(3) -0.0791(3) 0.61816(15) 0.0788(10) Uani 1 1 d . . . . .
C33 C 0.6033(3) 0.3552(3) 0.48721(16) 0.0312(8) Uani 1 1 d . . . . .
C19 C 0.7538(3) 0.2274(3) 0.44583(17) 0.0385(9) Uani 1 1 d . . . . .
H19A H 0.813264 0.184956 0.439325 0.046 Uiso 1 1 calc R U . . .
H19B H 0.731800 0.185723 0.479224 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6366(3) 0.5209(3) 0.42715(17) 0.0371(9) Uani 1 1 d . . . . .
C17 C 0.7850(2) 0.3566(3) 0.46745(16) 0.0312(8) Uani 1 1 d . . . . .
C32 C 0.5119(3) 0.3854(3) 0.43950(16) 0.0339(9) Uani 1 1 d . . . . .
C8 C 0.8685(3) 0.3610(3) 0.53130(16) 0.0353(9) Uani 1 1 d . . . . .
H8 H 0.921942 0.416482 0.525246 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7671(3) 0.3761(3) 0.34848(18) 0.0410(10) Uani 1 1 d . . . . .
C18 C 0.8212(3) 0.4137(3) 0.41294(18) 0.0390(9) Uani 1 1 d . . . . .
C9 C 0.8178(3) 0.4217(3) 0.57831(17) 0.0399(9) Uani 1 1 d . . . . .
H9 H 0.779673 0.361145 0.595932 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5344(3) 0.4882(3) 0.40287(17) 0.0381(9) Uani 1 1 d . . . . .
C34 C 0.5145(3) 0.2084(3) 0.52293(17) 0.0373(9) Uani 1 1 d . . . . .
C26 C 0.6924(3) 0.4360(3) 0.48066(17) 0.0341(9) Uani 1 1 d . . . . .
C39 C 0.4250(3) 0.2373(3) 0.47493(18) 0.0392(9) Uani 1 1 d . . . . .
C5 C 0.9209(3) 0.2423(3) 0.55434(17) 0.0389(9) Uani 1 1 d . . . . .
C25 C 0.6945(3) 0.2827(4) 0.33927(19) 0.0466(10) Uani 1 1 d . . . . .
C2 C 1.0208(3) 0.0238(4) 0.59705(19) 0.0509(11) Uani 1 1 d . . . . .
C11 C 0.8586(3) 0.4974(4) 0.6917(2) 0.0519(11) Uani 1 1 d . . . . .
C30 C 0.4706(3) 0.5530(4) 0.35385(19) 0.0513(11) Uani 1 1 d . . . . .
H30 H 0.402510 0.530156 0.337442 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6754(3) 0.6222(3) 0.4036(2) 0.0489(11) Uani 1 1 d . . . . .
H28 H 0.742932 0.646633 0.420266 0.059 Uiso 1 1 calc R U . . .
C4 C 1.0148(3) 0.2127(4) 0.54282(17) 0.0455(10) Uani 1 1 d . . . . .
H4 H 1.045382 0.266824 0.520549 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7828(4) 0.4325(4) 0.2951(2) 0.0586(12) Uani 1 1 d . . . . .
H21 H 0.830292 0.495139 0.299931 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8932(3) 0.4872(4) 0.63217(18) 0.0531(11) Uani 1 1 d . . . . .
H10A H 0.958220 0.444533 0.641562 0.064 Uiso 1 1 calc R U . . .
H10B H 0.904801 0.568096 0.617980 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8799(3) 0.1579(4) 0.5870(2) 0.0534(11) Uani 1 1 d . . . . .
H6 H 0.816441 0.174145 0.594613 0.064 Uiso 1 1 calc R U . . .
C29 C 0.5106(4) 0.6523(4) 0.3300(2) 0.0642(13) Uani 1 1 d . . . . .
H29 H 0.469326 0.696950 0.296987 0.077 Uiso 1 1 calc R U . . .
C3 C 1.0636(3) 0.1046(4) 0.56377(19) 0.0555(12) Uani 1 1 d . . . . .
H3 H 1.126052 0.086656 0.555180 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4214(4) 0.0502(4) 0.5592(2) 0.0588(12) Uani 1 1 d . . . . .
H36 H 0.419621 -0.013434 0.586870 0.071 Uiso 1 1 calc R U . . .
C38 C 0.3352(3) 0.1710(4) 0.4711(2) 0.0545(11) Uani 1 1 d . . . . .
H38 H 0.275775 0.189821 0.440061 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5094(3) 0.1137(3) 0.56511(19) 0.0503(11) Uani 1 1 d . . . . .
H35 H 0.567039 0.094431 0.597427 0.060 Uiso 1 1 calc R U . . .
C7 C 0.9283(3) 0.0496(4) 0.6091(2) 0.0583(12) Uani 1 1 d . . . . .
H7 H 0.898422 -0.004521 0.631813 0.070 Uiso 1 1 calc R U . . .
C010 C 0.6112(4) 0.6857(4) 0.3548(2) 0.0608(13) Uani 1 1 d . . . . .
H010 H 0.636599 0.753019 0.338220 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3342(4) 0.0793(4) 0.5124(3) 0.0648(13) Uani 1 1 d . . . . .
H37 H 0.274107 0.035567 0.509167 0.078 Uiso 1 1 calc R U . . .
C24 C 0.6421(4) 0.2482(4) 0.2787(2) 0.0718(14) Uani 1 1 d . . . . .
H24 H 0.594196 0.185787 0.273186 0.086 Uiso 1 1 calc R U . . .
C22 C 0.7294(5) 0.3979(5) 0.2349(2) 0.0829(17) Uani 1 1 d . . . . .
H22 H 0.740529 0.437473 0.199613 0.099 Uiso 1 1 calc R U . . .
C23 C 0.6598(5) 0.3046(6) 0.2274(2) 0.0882(17) Uani 1 1 d . . . . .
H23 H 0.624667 0.280106 0.186801 0.106 Uiso 1 1 calc R U . . .
C16 C 0.8103(4) 0.5960(5) 0.7072(3) 0.0885(17) Uani 1 1 d . . . . .
H16 H 0.799503 0.663119 0.680508 0.106 Uiso 1 1 calc R U . . .
C12 C 0.8713(4) 0.4007(6) 0.7333(3) 0.0918(17) Uani 1 1 d . . . . .
H12 H 0.903040 0.331194 0.723408 0.110 Uiso 1 1 calc R U . . .
C15 C 0.7764(5) 0.5986(8) 0.7630(4) 0.112(2) Uani 1 1 d . . . . .
H15 H 0.743792 0.667366 0.772922 0.135 Uiso 1 1 calc R U . . .
C14 C 0.7904(5) 0.5038(10) 0.8016(4) 0.116(3) Uani 1 1 d . . . . .
H14 H 0.766628 0.506607 0.837983 0.139 Uiso 1 1 calc R U . . .
C13 C 0.8395(6) 0.4013(8) 0.7888(3) 0.119(2) Uani 1 1 d . . . . .
H13 H 0.850756 0.335213 0.816175 0.142 Uiso 1 1 calc R U . . .
C1 C 1.0417(5) -0.1546(5) 0.6607(3) 0.133(3) Uani 1 1 d . . . . .
H1A H 0.978491 -0.192881 0.638970 0.199 Uiso 1 1 calc R U . . .
H1B H 1.030704 -0.106803 0.695193 0.199 Uiso 1 1 calc R U . . .
H1C H 1.092445 -0.215506 0.677030 0.199 Uiso 1 1 calc R U . . .
H1 H 0.707(3) 0.536(4) 0.5532(19) 0.056(14) Uiso 1 1 d . . . . .
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_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.molstruc.2023.136189 2023
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O2 C19 113.5(3) . . ?
C33 N2 C34 115.1(3) . . ?
C32 N3 C39 114.6(3) . . ?
C26 N1 C9 108.1(3) . . ?
C26 N1 H1 112(3) . . ?
C9 N1 H1 114(3) . . ?
C2 O1 C1 117.9(3) . . ?
N2 C33 C32 122.7(3) . . ?
N2 C33 C26 127.0(3) . . ?
C32 C33 C26 110.2(3) . . ?
O2 C19 C17 113.4(3) . . ?
O2 C19 H19A 108.9 . . ?
C17 C19 H19A 108.9 . . ?
O2 C19 H19B 108.9 . . ?
C17 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C28 C27 C31 119.9(4) . . ?
C28 C27 C26 128.0(3) . . ?
C31 C27 C26 112.1(3) . . ?
C19 C17 C18 105.1(3) . . ?
C19 C17 C8 112.7(3) . . ?
C18 C17 C8 112.4(3) . . ?
C19 C17 C26 113.5(3) . . ?
C18 C17 C26 109.4(3) . . ?
C8 C17 C26 103.9(3) . . ?
N3 C32 C33 124.3(3) . . ?
N3 C32 C31 127.3(3) . . ?
C33 C32 C31 108.4(3) . . ?
C5 C8 C9 114.2(3) . . ?
C5 C8 C17 116.2(3) . . ?
C9 C8 C17 105.6(3) . . ?
C5 C8 H8 106.8 . . ?
C9 C8 H8 106.8 . . ?
C17 C8 H8 106.8 . . ?
C21 C20 C25 117.6(4) . . ?
C21 C20 C18 122.2(4) . . ?
C25 C20 C18 120.2(3) . . ?
O3 C18 C20 121.2(3) . . ?
O3 C18 C17 122.2(3) . . ?
C20 C18 C17 116.6(3) . . ?
N1 C9 C10 113.0(3) . . ?
N1 C9 C8 101.3(3) . . ?
C10 C9 C8 113.6(3) . . ?
N1 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C8 C9 H9 109.5 . . ?
C30 C31 C27 121.2(3) . . ?
C30 C31 C32 130.2(4) . . ?
C27 C31 C32 108.5(3) . . ?
N2 C34 C35 119.7(4) . . ?
N2 C34 C39 121.9(3) . . ?
C35 C34 C39 118.4(3) . . ?
N1 C26 C33 116.8(3) . . ?
N1 C26 C27 111.5(3) . . ?
C33 C26 C27 100.5(3) . . ?
N1 C26 C17 100.9(3) . . ?
C33 C26 C17 111.2(3) . . ?
C27 C26 C17 116.6(3) . . ?
N3 C39 C38 119.4(4) . . ?
N3 C39 C34 121.5(3) . . ?
C38 C39 C34 119.2(4) . . ?
C6 C5 C4 116.2(3) . . ?
C6 C5 C8 122.9(3) . . ?
C4 C5 C8 120.9(3) . . ?
O2 C25 C24 117.3(4) . . ?
O2 C25 C20 122.2(3) . . ?
C24 C25 C20 120.5(4) . . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 O1 116.8(4) . . ?
C7 C2 O1 123.4(4) . . ?
C16 C11 C12 116.3(5) . . ?
C16 C11 C10 123.7(5) . . ?
C12 C11 C10 119.9(4) . . ?
C29 C30 C31 118.3(4) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C010 C28 C27 118.3(4) . . ?
C010 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C11 C10 C9 114.2(3) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C5 C6 C7 123.3(4) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C010 C29 C30 120.4(4) . . ?
C010 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C2 C7 C6 118.8(4) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C29 C010 C28 121.9(4) . . ?
C29 C010 H010 119.0 . . ?
C28 C010 H010 119.0 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C11 C16 C15 121.1(6) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C11 C12 C13 123.8(6) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C14 C15 C16 120.6(7) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C14 C13 121.2(7) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C13 C12 117.1(7) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C25 1.359(5) . ?
O2 C19 1.433(4) . ?
O3 C18 1.220(4) . ?
N2 C33 1.300(4) . ?
N2 C34 1.387(4) . ?
N3 C32 1.304(4) . ?
N3 C39 1.381(5) . ?
N1 C26 1.456(5) . ?
N1 C9 1.458(5) . ?
N1 H1 0.79(4) . ?
O1 C2 1.371(5) . ?
O1 C1 1.411(6) . ?
C33 C32 1.434(5) . ?
C33 C26 1.533(5) . ?
C19 C17 1.526(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C27 C28 1.388(5) . ?
C27 C31 1.391(5) . ?
C27 C26 1.534(5) . ?
C17 C18 1.532(5) . ?
C17 C8 1.551(5) . ?
C17 C26 1.610(5) . ?
C32 C31 1.464(5) . ?
C8 C5 1.511(5) . ?
C8 C9 1.526(5) . ?
C8 H8 0.9800 . ?
C20 C21 1.383(5) . ?
C20 C25 1.399(5) . ?
C20 C18 1.468(5) . ?
C9 C10 1.524(5) . ?
C9 H9 0.9800 . ?
C31 C30 1.386(5) . ?
C34 C35 1.405(5) . ?
C34 C39 1.417(5) . ?
C39 C38 1.399(5) . ?
C5 C6 1.372(5) . ?
C5 C4 1.392(5) . ?
C25 C24 1.382(6) . ?
C2 C3 1.367(6) . ?
C2 C7 1.369(5) . ?
C11 C16 1.354(6) . ?
C11 C12 1.382(7) . ?
C11 C10 1.492(5) . ?
C30 C29 1.381(6) . ?
C30 H30 0.9300 . ?
C28 C010 1.377(6) . ?
C28 H28 0.9300 . ?
C4 C3 1.382(5) . ?
C4 H4 0.9300 . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C29 C010 1.375(6) . ?
C29 H29 0.9300 . ?
C3 H3 0.9300 . ?
C36 C35 1.356(6) . ?
C36 C37 1.383(6) . ?
C36 H36 0.9300 . ?
C38 C37 1.356(6) . ?
C38 H38 0.9300 . ?
C35 H35 0.9300 . ?
C7 H7 0.9300 . ?
C010 H010 0.9300 . ?
C37 H37 0.9300 . ?
C24 C23 1.356(7) . ?
C24 H24 0.9300 . ?
C22 C23 1.374(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C16 C15 1.407(8) . ?
C16 H16 0.9300 . ?
C12 C13 1.384(8) . ?
C12 H12 0.9300 . ?
C15 C14 1.325(9) . ?
C15 H15 0.9300 . ?
C14 C13 1.374(9) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19A O1 0.97 2.48 3.397(5) 158.6 3_756 yes
C19 H19B N2 0.97 2.42 3.050(5) 122.6 . yes
C8 H8 O3 0.98 2.32 2.843(4) 112.7 . yes
C9 H9 N2 0.98 2.62 3.245(5) 121.7 . yes
N1 H1 N3 0.79(4) 2.40(4) 3.149(5) 160(4) 3_666 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 N2 C33 C32 1.1(5) . . . . ?
C34 N2 C33 C26 -178.4(3) . . . . ?
C25 O2 C19 C17 55.8(4) . . . . ?
O2 C19 C17 C18 -60.2(4) . . . . ?
O2 C19 C17 C8 177.0(3) . . . . ?
O2 C19 C17 C26 59.3(4) . . . . ?
C39 N3 C32 C33 0.7(5) . . . . ?
C39 N3 C32 C31 -178.2(3) . . . . ?
N2 C33 C32 N3 -1.6(5) . . . . ?
C26 C33 C32 N3 178.0(3) . . . . ?
N2 C33 C32 C31 177.4(3) . . . . ?
C26 C33 C32 C31 -3.0(4) . . . . ?
C19 C17 C8 C5 12.5(4) . . . . ?
C18 C17 C8 C5 -106.1(3) . . . . ?
C26 C17 C8 C5 135.8(3) . . . . ?
C19 C17 C8 C9 -115.2(3) . . . . ?
C18 C17 C8 C9 126.2(3) . . . . ?
C26 C17 C8 C9 8.1(3) . . . . ?
C21 C20 C18 O3 -8.2(5) . . . . ?
C25 C20 C18 O3 173.7(3) . . . . ?
C21 C20 C18 C17 171.1(3) . . . . ?
C25 C20 C18 C17 -7.0(5) . . . . ?
C19 C17 C18 O3 -145.7(3) . . . . ?
C8 C17 C18 O3 -22.7(5) . . . . ?
C26 C17 C18 O3 92.1(4) . . . . ?
C19 C17 C18 C20 35.0(4) . . . . ?
C8 C17 C18 C20 158.0(3) . . . . ?
C26 C17 C18 C20 -87.2(4) . . . . ?
C26 N1 C9 C10 168.6(3) . . . . ?
C26 N1 C9 C8 46.6(3) . . . . ?
C5 C8 C9 N1 -160.4(3) . . . . ?
C17 C8 C9 N1 -31.5(3) . . . . ?
C5 C8 C9 C10 78.1(4) . . . . ?
C17 C8 C9 C10 -153.0(3) . . . . ?
C28 C27 C31 C30 2.1(5) . . . . ?
C26 C27 C31 C30 -179.6(3) . . . . ?
C28 C27 C31 C32 -175.3(3) . . . . ?
C26 C27 C31 C32 3.1(4) . . . . ?
N3 C32 C31 C30 2.0(6) . . . . ?
C33 C32 C31 C30 -177.0(4) . . . . ?
N3 C32 C31 C27 179.0(3) . . . . ?
C33 C32 C31 C27 0.0(4) . . . . ?
C33 N2 C34 C35 179.4(3) . . . . ?
C33 N2 C34 C39 0.1(5) . . . . ?
C9 N1 C26 C33 80.0(4) . . . . ?
C9 N1 C26 C27 -165.2(3) . . . . ?
C9 N1 C26 C17 -40.7(3) . . . . ?
N2 C33 C26 N1 -55.2(5) . . . . ?
C32 C33 C26 N1 125.2(3) . . . . ?
N2 C33 C26 C27 -176.0(3) . . . . ?
C32 C33 C26 C27 4.4(3) . . . . ?
N2 C33 C26 C17 59.9(4) . . . . ?
C32 C33 C26 C17 -119.7(3) . . . . ?
C28 C27 C26 N1 49.1(5) . . . . ?
C31 C27 C26 N1 -129.0(3) . . . . ?
C28 C27 C26 C33 173.6(3) . . . . ?
C31 C27 C26 C33 -4.5(4) . . . . ?
C28 C27 C26 C17 -66.1(5) . . . . ?
C31 C27 C26 C17 115.8(3) . . . . ?
C19 C17 C26 N1 141.0(3) . . . . ?
C18 C17 C26 N1 -101.9(3) . . . . ?
C8 C17 C26 N1 18.3(3) . . . . ?
C19 C17 C26 C33 16.4(4) . . . . ?
C18 C17 C26 C33 133.5(3) . . . . ?
C8 C17 C26 C33 -106.3(3) . . . . ?
C19 C17 C26 C27 -98.0(3) . . . . ?
C18 C17 C26 C27 19.1(4) . . . . ?
C8 C17 C26 C27 139.3(3) . . . . ?
C32 N3 C39 C38 -179.7(3) . . . . ?
C32 N3 C39 C34 0.5(5) . . . . ?
N2 C34 C39 N3 -0.9(5) . . . . ?
C35 C34 C39 N3 179.7(3) . . . . ?
N2 C34 C39 C38 179.3(3) . . . . ?
C35 C34 C39 C38 -0.1(5) . . . . ?
C9 C8 C5 C6 40.4(5) . . . . ?
C17 C8 C5 C6 -83.0(4) . . . . ?
C9 C8 C5 C4 -140.0(3) . . . . ?
C17 C8 C5 C4 96.6(4) . . . . ?
C19 O2 C25 C24 157.0(3) . . . . ?
C19 O2 C25 C20 -22.6(5) . . . . ?
C21 C20 C25 O2 -179.6(3) . . . . ?
C18 C20 C25 O2 -1.5(5) . . . . ?
C21 C20 C25 C24 0.8(5) . . . . ?
C18 C20 C25 C24 178.9(4) . . . . ?
C1 O1 C2 C3 170.3(5) . . . . ?
C1 O1 C2 C7 -7.9(7) . . . . ?
C27 C31 C30 C29 -0.8(6) . . . . ?
C32 C31 C30 C29 175.8(4) . . . . ?
C31 C27 C28 C010 -2.1(5) . . . . ?
C26 C27 C28 C010 179.9(3) . . . . ?
C6 C5 C4 C3 -0.5(6) . . . . ?
C8 C5 C4 C3 179.9(3) . . . . ?
C25 C20 C21 C22 -0.3(6) . . . . ?
C18 C20 C21 C22 -178.4(4) . . . . ?
C16 C11 C10 C9 -95.8(5) . . . . ?
C12 C11 C10 C9 81.3(5) . . . . ?
N1 C9 C10 C11 91.8(4) . . . . ?
C8 C9 C10 C11 -153.5(4) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C8 C5 C6 C7 -179.0(4) . . . . ?
C31 C30 C29 C010 -0.3(6) . . . . ?
C7 C2 C3 C4 0.7(6) . . . . ?
O1 C2 C3 C4 -177.6(4) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
N3 C39 C38 C37 179.5(4) . . . . ?
C34 C39 C38 C37 -0.7(5) . . . . ?
C37 C36 C35 C34 -1.5(6) . . . . ?
N2 C34 C35 C36 -178.2(3) . . . . ?
C39 C34 C35 C36 1.2(5) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
O1 C2 C7 C6 178.3(4) . . . . ?
C5 C6 C7 C2 -1.3(7) . . . . ?
C30 C29 C010 C28 0.2(7) . . . . ?
C27 C28 C010 C29 1.0(6) . . . . ?
C39 C38 C37 C36 0.4(6) . . . . ?
C35 C36 C37 C38 0.7(7) . . . . ?
O2 C25 C24 C23 -179.8(4) . . . . ?
C20 C25 C24 C23 -0.2(7) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C25 C24 C23 C22 -0.8(8) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C12 C11 C16 C15 0.5(8) . . . . ?
C10 C11 C16 C15 177.8(5) . . . . ?
C16 C11 C12 C13 -1.2(8) . . . . ?
C10 C11 C12 C13 -178.5(5) . . . . ?
C11 C16 C15 C14 -0.4(10) . . . . ?
C16 C15 C14 C13 0.9(11) . . . . ?
C15 C14 C13 C12 -1.4(11) . . . . ?
C11 C12 C13 C14 1.6(10) . . . . ?
