#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:39:13 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240760.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_7240760
loop_
_publ_author_name
'Arumugam, Natarajan'
'Almansour, Abdulrahman I.'
'Kumar, Raju Suresh'
'Mohammad Ali Al-Aizari, Abdul Jaleel'
'Alaqeel, Shatha Ibrahim'
'Kansız, Sevgi'
'Krishna, Vagolu Siva'
'Sriram, Dharmarajan'
'Dege, Necmi'
_publ_section_title
;
 Regio- and diastereoselective synthesis of spiropyrroloquinoxaline
 grafted indole heterocyclic hybrids and evaluation of their
 anti-Mycobacterium tuberculosis activity
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              23522
_journal_page_last               23531
_journal_paper_doi               10.1039/D0RA02525A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C37 H33 N5 O4'
_chemical_formula_weight         611.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                97.266(5)
_cell_angle_beta                 106.616(5)
_cell_angle_gamma                111.900(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5002(7)
_cell_length_b                   11.7543(8)
_cell_length_c                   14.3642(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1666.0(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             644
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0698
_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)+(0.1156P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3362
_reflns_number_total             6550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra02525a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7240760.cif.'
_cod_original_cell_volume        1665.9(2)
_cod_database_code               7240760
_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, -y, -z'
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
O1 O 0.8536(3) 0.1416(2) 0.6396(2) 0.0850(7) Uani 1 1 d . . . . .
N3 N 0.6204(3) -0.1847(2) 0.5260(2) 0.0571(6) Uani 1 1 d . . . . .
N2 N 0.7806(2) -0.3453(2) 0.50400(19) 0.0580(6) Uani 1 1 d . . . . .
N4 N 0.9064(3) 0.0895(2) 0.5995(2) 0.0679(7) Uani 1 1 d . . . . .
N1 N 0.6587(3) -0.5562(2) 0.5779(2) 0.0667(7) Uani 1 1 d . . . . .
C9 C 0.6923(3) -0.2291(2) 0.6047(2) 0.0547(7) Uani 1 1 d . . . . .
O2 O 1.0017(3) 0.1472(2) 0.5784(3) 0.1205(12) Uani 1 1 d . . . . .
C8 C 0.7167(3) -0.3413(2) 0.5649(2) 0.0523(7) Uani 1 1 d . . . . .
C7 C 0.6553(3) -0.4464(2) 0.6021(2) 0.0548(7) Uani 1 1 d . . . . .
C25 C 0.7160(3) -0.1165(2) 0.4810(2) 0.0554(7) Uani 1 1 d . . . . .
H25 H 0.722376 -0.179624 0.433601 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8215(3) -0.1030(2) 0.6595(2) 0.0552(7) Uani 1 1 d . . . . .
H16 H 0.793389 -0.045418 0.692704 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8497(3) -0.0530(2) 0.5719(2) 0.0554(7) Uani 1 1 d . . . . .
H24 H 0.915331 -0.078538 0.556177 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9424(3) -0.0991(3) 0.7392(2) 0.0587(8) Uani 1 1 d . . . . .
C6 C 0.7864(3) -0.4595(3) 0.4767(2) 0.0590(8) Uani 1 1 d . . . . .
C10 C 0.6141(3) -0.2825(3) 0.6694(2) 0.0582(7) Uani 1 1 d . . . . .
C1 C 0.7263(3) -0.5637(3) 0.5146(3) 0.0623(8) Uani 1 1 d . . . . .
C27 C 0.5523(3) -0.1022(3) 0.3311(2) 0.0648(8) Uani 1 1 d . . . . .
C15 C 0.5935(3) -0.4084(3) 0.6674(2) 0.0616(8) Uani 1 1 d . . . . .
C26 C 0.6724(3) -0.0304(3) 0.4232(2) 0.0640(8) Uani 1 1 d . . . . .
H26A H 0.653471 0.025040 0.466546 0.077 Uiso 1 1 calc R U . . .
H26B H 0.745713 0.022554 0.405089 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5441(4) -0.1771(3) 0.2413(3) 0.0726(9) Uani 1 1 d . . . . .
C14 C 0.5236(4) -0.4750(3) 0.7211(3) 0.0768(10) Uani 1 1 d . . . . .
H14 H 0.509124 -0.558859 0.718173 0.092 Uiso 1 1 calc R U . . .
N5 N 0.3410(4) -0.1851(4) 0.2243(3) 0.1131(12) Uani 1 1 d . . . . .
H5 H 0.256971 -0.202452 0.200190 0.136 Uiso 1 1 calc R U . . .
C5 C 0.8542(3) -0.4716(3) 0.4130(3) 0.0734(9) Uani 1 1 d . . . . .
H5A H 0.893341 -0.403685 0.388077 0.088 Uiso 1 1 calc R U . . .
C11 C 0.5651(4) -0.2246(3) 0.7277(3) 0.0769(10) Uani 1 1 d . . . . .
H11 H 0.579003 -0.140803 0.730629 0.092 Uiso 1 1 calc R U . . .
C18 C 1.0262(4) -0.1497(3) 0.7182(3) 0.0792(10) Uani 1 1 d . . . . .
H18 H 1.003995 -0.195181 0.652874 0.095 Uiso 1 1 calc R U . . .
C29 C 0.4077(5) -0.2288(4) 0.1759(3) 0.0924(12) Uani 1 1 d . . . . .
C22 C 0.9812(4) -0.0321(4) 0.8365(3) 0.0844(11) Uani 1 1 d . . . . .
H22 H 0.927860 0.003891 0.853163 0.101 Uiso 1 1 calc R U . . .
C19 C 1.1423(4) -0.1334(4) 0.7928(3) 0.0941(12) Uani 1 1 d . . . . .
H19 H 1.196388 -0.168960 0.776765 0.113 Uiso 1 1 calc R U . . .
C20 C 1.1800(4) -0.0660(4) 0.8903(3) 0.0907(12) Uani 1 1 d . . . . .
C28 C 0.4280(4) -0.1101(4) 0.3163(3) 0.0875(11) Uani 1 1 d . . . . .
H28 H 0.405376 -0.069379 0.363296 0.105 Uiso 1 1 calc R U . . .
C13 C 0.4758(4) -0.4161(4) 0.7789(3) 0.0939(12) Uani 1 1 d . . . . .
H13 H 0.429804 -0.459790 0.816416 0.113 Uiso 1 1 calc R U . . .
C2 C 0.7399(4) -0.6754(3) 0.4862(3) 0.0871(11) Uani 1 1 d . . . . .
H2 H 0.702738 -0.744540 0.510639 0.104 Uiso 1 1 calc R U . . .
C12 C 0.4953(4) -0.2913(4) 0.7820(3) 0.0922(12) Uani 1 1 d . . . . .
H12 H 0.461162 -0.252657 0.820732 0.111 Uiso 1 1 calc R U . . .
C4 C 0.8638(4) -0.5829(3) 0.3864(3) 0.0881(12) Uani 1 1 d . . . . .
H4 H 0.909065 -0.590598 0.343427 0.106 Uiso 1 1 calc R U . . .
C3 C 0.8061(4) -0.6838(3) 0.4237(4) 0.0948(13) Uani 1 1 d . . . . .
H3A H 0.813127 -0.759064 0.405405 0.114 Uiso 1 1 calc R U . . .
C33 C 0.6387(5) -0.2036(4) 0.2106(3) 0.0967(13) Uani 1 1 d . . . . .
H33 H 0.728814 -0.168892 0.252013 0.116 Uiso 1 1 calc R U . . .
C21 C 1.0966(5) -0.0167(4) 0.9100(3) 0.1034(14) Uani 1 1 d . . . . .
H21 H 1.118689 0.028751 0.975284 0.124 Uiso 1 1 calc R U . . .
C30 C 0.3622(8) -0.3084(5) 0.0816(4) 0.136(2) Uani 1 1 d . . . . .
H30 H 0.272618 -0.341879 0.039188 0.164 Uiso 1 1 calc R U . . .
C31 C 0.4532(10) -0.3357(6) 0.0534(4) 0.149(3) Uani 1 1 d . . . . .
H31 H 0.423724 -0.390864 -0.009592 0.179 Uiso 1 1 calc R U . . .
C32 C 0.5902(9) -0.2854(6) 0.1140(5) 0.139(2) Uani 1 1 d . . . . .
H32 H 0.648853 -0.306127 0.090196 0.167 Uiso 1 1 calc R U . . .
C23 C 1.3112(5) -0.0420(6) 0.9709(4) 0.142(2) Uani 1 1 d . . . . .
H23A H 1.347103 -0.096788 0.947462 0.213 Uiso 1 1 calc R U . . .
H23B H 1.295343 -0.059052 1.030889 0.213 Uiso 1 1 calc R U . . .
H23C H 1.374272 0.045010 0.985483 0.213 Uiso 1 1 calc R U . . .
O3 O 0.0577(5) -0.2670(5) 0.0980(4) 0.1780(18) Uani 1 1 d . . . . .
C36 C -0.0540(8) -0.3418(9) 0.0848(10) 0.225(6) Uani 1 1 d . . . . .
O4 O -0.1510(6) -0.3666(7) 0.0206(9) 0.327(7) Uani 1 1 d . . . . .
C35 C -0.0592(13) -0.4142(11) 0.1799(6) 0.328(10) Uani 1 1 d . . . . .
H35A H 0.001077 -0.453905 0.187758 0.493 Uiso 1 1 calc R U . . .
H35B H -0.149020 -0.477339 0.164193 0.493 Uiso 1 1 calc R U . . .
H35C H -0.032550 -0.352073 0.241362 0.493 Uiso 1 1 calc R U . . .
C37 C -0.1236(9) -0.3602(15) -0.1007(10) 0.401(12) Uani 1 1 d . . . . .
H37A H -0.206698 -0.412217 -0.155726 0.602 Uiso 1 1 calc R U . . .
H37B H -0.057805 -0.390942 -0.103223 0.602 Uiso 1 1 calc R U . . .
H37C H -0.092212 -0.273990 -0.105672 0.602 Uiso 1 1 calc R U . . .
H3 H 0.547(4) -0.247(3) 0.478(2) 0.070(10) 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_
_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 N3 C9 107.0(2) . . ?
C25 N3 H3 110(2) . . ?
C9 N3 H3 114(2) . . ?
C8 N2 C6 115.5(2) . . ?
O2 N4 O1 122.5(3) . . ?
O2 N4 C24 117.9(3) . . ?
O1 N4 C24 119.6(3) . . ?
C7 N1 C1 115.5(3) . . ?
N3 C9 C10 113.2(2) . . ?
N3 C9 C8 114.5(2) . . ?
C10 C9 C8 101.2(2) . . ?
N3 C9 C16 98.8(2) . . ?
C10 C9 C16 115.1(2) . . ?
C8 C9 C16 114.8(2) . . ?
N2 C8 C7 123.5(2) . . ?
N2 C8 C9 126.4(3) . . ?
C7 C8 C9 110.1(3) . . ?
N1 C7 C8 122.8(3) . . ?
N1 C7 C15 128.8(3) . . ?
C8 C7 C15 108.5(2) . . ?
N3 C25 C26 112.8(2) . . ?
N3 C25 C24 102.3(2) . . ?
C26 C25 C24 117.4(2) . . ?
N3 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C24 C25 H25 108.0 . . ?
C17 C16 C24 114.7(2) . . ?
C17 C16 C9 121.4(2) . . ?
C24 C16 C9 102.1(2) . . ?
C17 C16 H16 105.8 . . ?
C24 C16 H16 105.8 . . ?
C9 C16 H16 105.8 . . ?
N4 C24 C16 110.2(2) . . ?
N4 C24 C25 112.8(2) . . ?
C16 C24 C25 106.9(2) . . ?
N4 C24 H24 109.0 . . ?
C16 C24 H24 109.0 . . ?
C25 C24 H24 109.0 . . ?
C22 C17 C18 116.8(3) . . ?
C22 C17 C16 119.5(3) . . ?
C18 C17 C16 123.4(3) . . ?
N2 C6 C5 119.3(3) . . ?
N2 C6 C1 121.0(3) . . ?
C5 C6 C1 119.7(3) . . ?
C11 C10 C15 119.0(3) . . ?
C11 C10 C9 129.0(3) . . ?
C15 C10 C9 111.9(3) . . ?
N1 C1 C2 120.4(3) . . ?
N1 C1 C6 121.8(2) . . ?
C2 C1 C6 117.8(3) . . ?
C28 C27 C34 106.7(3) . . ?
C28 C27 C26 126.2(3) . . ?
C34 C27 C26 127.1(3) . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 C7 130.5(3) . . ?
C10 C15 C7 108.3(3) . . ?
C27 C26 C25 112.7(2) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C33 C34 C29 120.7(4) . . ?
C33 C34 C27 133.5(4) . . ?
C29 C34 C27 105.8(4) . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C28 N5 C29 108.9(4) . . ?
C28 N5 H5 125.6 . . ?
C29 N5 H5 125.6 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N5 C29 C30 130.4(5) . . ?
N5 C29 C34 107.6(3) . . ?
C30 C29 C34 122.0(6) . . ?
C17 C22 C21 121.8(4) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C20 C19 C18 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 116.8(4) . . ?
C21 C20 C23 121.5(4) . . ?
C19 C20 C23 121.6(4) . . ?
N5 C28 C27 110.9(4) . . ?
N5 C28 H28 124.6 . . ?
C27 C28 H28 124.6 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C34 C33 C32 116.5(5) . . ?
C34 C33 H33 121.7 . . ?
C32 C33 H33 121.7 . . ?
C20 C21 C22 122.0(4) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C31 C30 C29 117.1(6) . . ?
C31 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
C30 C31 C32 123.6(5) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C31 C32 C33 120.1(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C36 O3 128.9(15) . . ?
O4 C36 C35 119.0(11) . . ?
O3 C36 C35 112.1(9) . . ?
C36 O4 C37 111.4(9) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
O1 N4 1.210(3) . ?
N3 C25 1.467(4) . ?
N3 C9 1.474(4) . ?
N3 H3 0.90(3) . ?
N2 C8 1.300(4) . ?
N2 C6 1.382(3) . ?
N4 O2 1.200(4) . ?
N4 C24 1.502(4) . ?
N1 C7 1.312(4) . ?
N1 C1 1.368(4) . ?
C9 C10 1.507(4) . ?
C9 C8 1.523(4) . ?
C9 C16 1.555(4) . ?
C8 C7 1.430(4) . ?
C7 C15 1.447(4) . ?
C25 C26 1.522(4) . ?
C25 C24 1.541(4) . ?
C25 H25 0.9800 . ?
C16 C17 1.508(4) . ?
C16 C24 1.520(4) . ?
C16 H16 0.9800 . ?
C24 H24 0.9800 . ?
C17 C22 1.370(5) . ?
C17 C18 1.386(4) . ?
C6 C5 1.387(4) . ?
C6 C1 1.424(4) . ?
C10 C11 1.376(4) . ?
C10 C15 1.404(4) . ?
C1 C2 1.403(4) . ?
C27 C28 1.348(5) . ?
C27 C34 1.424(5) . ?
C27 C26 1.474(5) . ?
C15 C14 1.375(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C34 C33 1.402(6) . ?
C34 C29 1.418(6) . ?
C14 C13 1.368(5) . ?
C14 H14 0.9300 . ?
N5 C28 1.347(5) . ?
N5 C29 1.359(6) . ?
N5 H5 0.8600 . ?
C5 C4 1.369(4) . ?
C5 H5A 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C29 C30 1.375(7) . ?
C22 C21 1.370(6) . ?
C22 H22 0.9300 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(6) . ?
C20 C23 1.516(6) . ?
C28 H28 0.9300 . ?
C13 C12 1.391(6) . ?
C13 H13 0.9300 . ?
C2 C3 1.348(5) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C4 C3 1.383(5) . ?
C4 H4 0.9300 . ?
C3 H3A 0.9300 . ?
C33 C32 1.408(7) . ?
C33 H33 0.9300 . ?
C21 H21 0.9300 . ?
C30 C31 1.351(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O3 C36 1.199(9) . ?
C36 O4 1.132(12) . ?
C36 C35 1.701(15) . ?
O4 C37 1.864(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C25 H25 N2 0.98 2.52 3.077(3) 116.0 . yes
C24 H24 O2 0.98 2.56 3.424(4) 147.6 2_756 yes
C26 H26A O1 0.97 2.62 3.108(4) 111.3 . yes
N5 H5 O3 0.86 2.12 2.945(6) 161.6 . yes
N3 H3 N1 0.90(3) 2.44(4) 3.259(4) 152(3) 2_646 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
C25 N3 C9 C10 170.6(2) . . . . ?
C25 N3 C9 C8 -74.1(3) . . . . ?
C25 N3 C9 C16 48.4(3) . . . . ?
C6 N2 C8 C7 -0.2(4) . . . . ?
C6 N2 C8 C9 -178.4(3) . . . . ?
N3 C9 C8 N2 57.6(4) . . . . ?
C10 C9 C8 N2 179.7(3) . . . . ?
C16 C9 C8 N2 -55.7(4) . . . . ?
N3 C9 C8 C7 -120.8(3) . . . . ?
C10 C9 C8 C7 1.2(3) . . . . ?
C16 C9 C8 C7 125.9(3) . . . . ?
C1 N1 C7 C8 0.5(4) . . . . ?
C1 N1 C7 C15 -179.4(3) . . . . ?
N2 C8 C7 N1 0.2(5) . . . . ?
C9 C8 C7 N1 178.7(3) . . . . ?
N2 C8 C7 C15 -179.9(3) . . . . ?
C9 C8 C7 C15 -1.4(3) . . . . ?
C9 N3 C25 C26 -161.8(2) . . . . ?
C9 N3 C25 C24 -34.8(3) . . . . ?
N3 C9 C16 C17 -170.5(3) . . . . ?
C10 C9 C16 C17 68.7(3) . . . . ?
C8 C9 C16 C17 -48.2(4) . . . . ?
N3 C9 C16 C24 -41.3(3) . . . . ?
C10 C9 C16 C24 -162.2(2) . . . . ?
C8 C9 C16 C24 80.9(3) . . . . ?
O2 N4 C24 C16 135.0(3) . . . . ?
O1 N4 C24 C16 -46.6(4) . . . . ?
O2 N4 C24 C25 -105.7(4) . . . . ?
O1 N4 C24 C25 72.7(4) . . . . ?
C17 C16 C24 N4 -82.1(3) . . . . ?
C9 C16 C24 N4 144.7(2) . . . . ?
C17 C16 C24 C25 155.1(2) . . . . ?
C9 C16 C24 C25 21.9(3) . . . . ?
N3 C25 C24 N4 -114.8(3) . . . . ?
C26 C25 C24 N4 9.2(4) . . . . ?
N3 C25 C24 C16 6.4(3) . . . . ?
C26 C25 C24 C16 130.4(3) . . . . ?
C24 C16 C17 C22 121.6(3) . . . . ?
C9 C16 C17 C22 -114.9(3) . . . . ?
C24 C16 C17 C18 -51.7(4) . . . . ?
C9 C16 C17 C18 71.7(4) . . . . ?
C8 N2 C6 C5 -179.2(3) . . . . ?
C8 N2 C6 C1 -0.4(4) . . . . ?
N3 C9 C10 C11 -58.6(4) . . . . ?
C8 C9 C10 C11 178.4(3) . . . . ?
C16 C9 C10 C11 54.0(4) . . . . ?
N3 C9 C10 C15 122.4(3) . . . . ?
C8 C9 C10 C15 -0.6(3) . . . . ?
C16 C9 C10 C15 -125.0(3) . . . . ?
C7 N1 C1 C2 178.0(3) . . . . ?
C7 N1 C1 C6 -1.1(4) . . . . ?
N2 C6 C1 N1 1.1(5) . . . . ?
C5 C6 C1 N1 179.9(3) . . . . ?
N2 C6 C1 C2 -178.0(3) . . . . ?
C5 C6 C1 C2 0.7(5) . . . . ?
C11 C10 C15 C14 1.1(5) . . . . ?
C9 C10 C15 C14 -179.7(3) . . . . ?
C11 C10 C15 C7 -179.4(3) . . . . ?
C9 C10 C15 C7 -0.2(3) . . . . ?
N1 C7 C15 C14 0.4(6) . . . . ?
C8 C7 C15 C14 -179.5(3) . . . . ?
N1 C7 C15 C10 -179.1(3) . . . . ?
C8 C7 C15 C10 1.0(3) . . . . ?
C28 C27 C26 C25 109.1(4) . . . . ?
C34 C27 C26 C25 -70.2(4) . . . . ?
N3 C25 C26 C27 -68.4(3) . . . . ?
C24 C25 C26 C27 173.1(3) . . . . ?
C28 C27 C34 C33 178.6(4) . . . . ?
C26 C27 C34 C33 -2.0(6) . . . . ?
C28 C27 C34 C29 -0.7(4) . . . . ?
C26 C27 C34 C29 178.7(3) . . . . ?
C10 C15 C14 C13 -1.2(5) . . . . ?
C7 C15 C14 C13 179.4(3) . . . . ?
N2 C6 C5 C4 178.7(3) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C15 C10 C11 C12 -0.9(5) . . . . ?
C9 C10 C11 C12 -179.9(3) . . . . ?
C22 C17 C18 C19 0.6(5) . . . . ?
C16 C17 C18 C19 174.1(3) . . . . ?
C28 N5 C29 C30 179.4(5) . . . . ?
C28 N5 C29 C34 -0.5(5) . . . . ?
C33 C34 C29 N5 -178.6(3) . . . . ?
C27 C34 C29 N5 0.8(4) . . . . ?
C33 C34 C29 C30 1.4(6) . . . . ?
C27 C34 C29 C30 -179.2(4) . . . . ?
C18 C17 C22 C21 -0.6(6) . . . . ?
C16 C17 C22 C21 -174.4(4) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C18 C19 C20 C23 -176.6(5) . . . . ?
C29 N5 C28 C27 0.1(5) . . . . ?
C34 C27 C28 N5 0.4(4) . . . . ?
C26 C27 C28 N5 -179.0(3) . . . . ?
C15 C14 C13 C12 1.1(6) . . . . ?
N1 C1 C2 C3 179.9(4) . . . . ?
C6 C1 C2 C3 -1.0(5) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C14 C13 C12 C11 -0.9(7) . . . . ?
C6 C5 C4 C3 -0.3(6) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C5 C4 C3 C2 0.0(7) . . . . ?
C29 C34 C33 C32 -1.5(6) . . . . ?
C27 C34 C33 C32 179.3(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C23 C20 C21 C22 176.5(5) . . . . ?
C17 C22 C21 C20 0.7(7) . . . . ?
N5 C29 C30 C31 -179.9(5) . . . . ?
C34 C29 C30 C31 0.0(8) . . . . ?
C29 C30 C31 C32 -1.4(10) . . . . ?
C30 C31 C32 C33 1.3(10) . . . . ?
C34 C33 C32 C31 0.2(7) . . . . ?
O3 C36 O4 C37 34.8(15) . . . . ?
C35 C36 O4 C37 -146.5(11) . . . . ?
