#------------------------------------------------------------------------------
#$Date: 2026-04-23 02:19:03 +0200 (Thu, 23 Apr 2026) $
#$Revision: 305599 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251909.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_7251909
loop_
_publ_author_name
'Rukyanaik, V.'
'Pradhan, Samata'
'Godugu, Chandraiah'
'Tothadi, Srinu'
'Rama Krishna, Kadiyam'
'Pawar, Ravinder'
'Basavoju, Srinivas'
_publ_section_title
;
 Regioselective Triclocarban-Catalyzed Synthesis of Spiroindeno- and
 Spirooxindolo-Pyrrolizidines with Apoptosis Induction in MCF-7 Cells
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D6MD00132G
_journal_year                    2026
_chemical_formula_moiety         'C32 H25 N5 O3'
_chemical_formula_sum            'C32 H25 N5 O3'
_chemical_formula_weight         527.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2026-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-02-21 deposited with the CCDC.	2026-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.943(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0530(15)
_cell_length_b                   16.2367(15)
_cell_length_c                   11.1482(10)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.99
_cell_volume                     2764.4(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            143228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.831
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1373 before and 0.0940 after correction. The Ratio of minimum to maximum transmission is 0.7499. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0791
_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)+(0.1336P)²+1.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3089
_reflns_number_total             4873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6md00132g2.cif
_cod_data_source_block           platon_pl
_cod_database_code               7251909
_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.
;
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C1AA)=1-FVAR(1)
 Sof(C34)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.4435(2) 0.1581(3) 0.0533(3) 0.1198(13) Uani 1 1 d . . . . .
O3 O 0.7359(2) 0.2976(2) 0.4058(3) 0.1124(12) Uani 1 1 d . . . . .
O2 O 0.7837(3) 0.3325(2) 0.5981(4) 0.1403(15) Uani 1 1 d . . . . .
C2 C 0.7446(2) 0.1318(2) 0.4708(3) 0.0581(8) Uani 1 1 d . . . . .
N3 N 0.8434(2) 0.0475(2) 0.7330(3) 0.0751(9) Uani 1 1 d . . . . .
N4 N 0.8143(2) -0.1250(2) 0.6986(4) 0.0866(11) Uani 1 1 d . . . . .
N5 N 0.5434(2) 0.1049(2) 0.5632(3) 0.0815(10) Uani 1 1 d . . . . .
N6 N 0.89319(18) 0.0919(2) 0.5046(3) 0.0699(8) Uani 1 1 d . . . . .
N28 N 0.7714(2) 0.2820(2) 0.5146(4) 0.0835(10) Uani 1 1 d . . . . .
C1 C 0.5089(4) 0.1664(4) -0.0061(4) 0.124(2) Uani 1 1 d . . . . .
H1A H 0.482410 0.181939 -0.092590 0.186 Uiso 1 1 calc GR . . . .
H1B H 0.538870 0.114830 -0.002439 0.186 Uiso 1 1 calc GR . . . .
H1C H 0.549944 0.207974 0.036248 0.186 Uiso 1 1 calc GR . . . .
C0AA C 0.4704(3) 0.1431(3) 0.1804(4) 0.0855(12) Uani 1 1 d . . . . .
C3 C 0.5564(2) 0.1404(2) 0.2537(3) 0.0716(10) Uani 1 1 d . . . . .
H3 H 0.601127 0.147951 0.218055 0.086 Uiso 1 1 calc R . . . .
C4 C 0.5756(2) 0.1260(2) 0.3833(3) 0.0626(9) Uani 1 1 d . . . . .
C5 C 0.6556(2) 0.1219(2) 0.4845(3) 0.0606(8) Uani 1 1 d . . . . .
C6 C 0.8066(2) 0.0569(2) 0.4968(3) 0.0607(9) Uani 1 1 d . . . . .
C7 C 0.8179(2) 0.0132(2) 0.6222(3) 0.0634(9) Uani 1 1 d . . . . .
C8 C 0.8557(2) -0.0052(3) 0.8338(4) 0.0776(11) Uani 1 1 d . . . . .
C9 C 0.8835(3) 0.0254(4) 0.9565(4) 0.0996(15) Uani 1 1 d . . . . .
H9 H 0.891837 0.081953 0.967004 0.120 Uiso 1 1 calc R . . . .
C10 C 0.8990(3) -0.0211(4) 1.0602(5) 0.1087(17) Uani 1 1 d . . . . .
C11 C 0.8875(3) -0.1055(4) 1.0448(5) 0.1025(17) Uani 1 1 d . . . . .
C34 C 0.9064(5) -0.1585(4) 1.1645(6) 0.101(3) Uani 0.739(11) 1 d . . P A 1
C13 C 0.8434(2) -0.0892(3) 0.8173(4) 0.0804(12) Uani 1 1 d . . . . .
C14 C 0.8603(3) -0.1418(3) 0.9265(5) 0.0980(15) Uani 1 1 d . . . . .
H14 H 0.853073 -0.198575 0.917710 0.118 Uiso 1 1 calc R . . . .
C15 C 0.8017(2) -0.0721(2) 0.6035(4) 0.0701(10) Uani 1 1 d . . . . .
C16 C 0.7738(2) -0.0135(2) 0.4044(3) 0.0671(9) Uani 1 1 d . . . . .
C17 C 0.7416(2) -0.0105(3) 0.2739(4) 0.0829(12) Uani 1 1 d . . . . .
H17 H 0.741279 0.038437 0.230399 0.099 Uiso 1 1 calc R . . . .
C18 C 0.7097(3) -0.0838(4) 0.2097(5) 0.0993(15) Uani 1 1 d . . . . .
H18 H 0.688740 -0.083738 0.122070 0.119 Uiso 1 1 calc R . . . .
C19 C 0.7089(3) -0.1556(4) 0.2744(6) 0.1088(17) Uani 1 1 d . . . . .
H19 H 0.687479 -0.203347 0.229317 0.131 Uiso 1 1 calc R . . . .
C20 C 0.7389(3) -0.1589(3) 0.4044(6) 0.0965(14) Uani 1 1 d . . . . .
H20 H 0.737567 -0.207638 0.447449 0.116 Uiso 1 1 calc R . . . .
C21 C 0.7711(2) -0.0870(2) 0.4681(4) 0.0740(11) Uani 1 1 d . . . . .
C22 C 0.6320(3) 0.1096(3) 0.5918(4) 0.0759(10) Uani 1 1 d . . . . .
H22 H 0.671208 0.105016 0.672700 0.091 Uiso 1 1 calc R . . . .
C23 C 0.5067(2) 0.1155(2) 0.4354(4) 0.0726(10) Uani 1 1 d . . . . .
C24 C 0.4200(3) 0.1178(3) 0.3601(5) 0.0937(13) Uani 1 1 d . . . . .
H24 H 0.374694 0.110441 0.394711 0.112 Uiso 1 1 calc R . . . .
C25 C 0.4027(3) 0.1310(3) 0.2335(5) 0.0982(15) Uani 1 1 d . . . . .
H25 H 0.344926 0.132046 0.181718 0.118 Uiso 1 1 calc R . . . .
C26 C 0.4948(4) 0.0960(4) 0.6544(5) 0.1107(17) Uani 1 1 d . . . . .
H26A H 0.451474 0.053613 0.626457 0.166 Uiso 1 1 calc GR . . . .
H26B H 0.466553 0.147182 0.661008 0.166 Uiso 1 1 calc GR . . . .
H26C H 0.534551 0.081487 0.735239 0.166 Uiso 1 1 calc GR . . . .
C27 C 0.8023(2) 0.1960(2) 0.5531(3) 0.0677(9) Uani 1 1 d . . . . .
H27 H 0.803346 0.187136 0.640479 0.081 Uiso 1 1 calc R . . . .
C30 C 0.8948(3) 0.1788(3) 0.5427(4) 0.0866(13) Uani 1 1 d . . . . .
H30 H 0.937792 0.185018 0.626460 0.104 Uiso 1 1 calc R . . . .
C31 C 0.9268(4) 0.2261(3) 0.4485(7) 0.130(2) Uani 1 1 d . . . . .
H31A H 0.962361 0.272842 0.487872 0.156 Uiso 1 1 calc R . . . .
H31B H 0.878147 0.245349 0.378498 0.156 Uiso 1 1 calc R . . . .
C32 C 0.9805(3) 0.1629(3) 0.4056(6) 0.1140(17) Uani 1 1 d . . . . .
H32A H 0.987806 0.177832 0.325193 0.137 Uiso 1 1 calc R . . . .
H32B H 1.037618 0.155500 0.467435 0.137 Uiso 1 1 calc R . . . .
C33 C 0.9248(3) 0.0873(3) 0.3944(4) 0.0874(12) Uani 1 1 d . . . . .
H33A H 0.876379 0.087959 0.316668 0.105 Uiso 1 1 calc R . . . .
H33B H 0.959062 0.037749 0.396824 0.105 Uiso 1 1 calc R . . . .
H2 H 0.739(2) 0.1500(19) 0.383(3) 0.056(8) Uiso 1 1 d . . . . .
C1AA C 0.9312(11) -0.0229(16) 1.1707(12) 0.112(9) Uani 0.261(11) 1 d . . P A 2
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
C0AA O1 C1 117.4(3) . . ?
C5 C2 C6 118.6(3) . . ?
C5 C2 C27 116.2(3) . . ?
C5 C2 H2 109.4(18) . . ?
C6 C2 H2 106.0(18) . . ?
C27 C2 C6 101.1(3) . . ?
C27 C2 H2 104.2(18) . . ?
C7 N3 C8 115.6(4) . . ?
C15 N4 C13 114.3(4) . . ?
C22 N5 C23 108.6(3) . . ?
C22 N5 C26 125.7(4) . . ?
C23 N5 C26 125.5(4) . . ?
C30 N6 C6 108.6(3) . . ?
C30 N6 C33 108.1(3) . . ?
C33 N6 C6 119.5(3) . . ?
O3 N28 O2 123.4(4) . . ?
O3 N28 C27 119.9(4) . . ?
O2 N28 C27 116.7(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C0AA C25 115.0(4) . . ?
C3 C0AA O1 124.1(4) . . ?
C3 C0AA C25 120.8(4) . . ?
C0AA C3 H3 120.6 . . ?
C0AA C3 C4 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 133.0(3) . . ?
C3 C4 C23 119.6(3) . . ?
C23 C4 C5 107.4(3) . . ?
C4 C5 C2 124.9(3) . . ?
C22 C5 C2 129.3(3) . . ?
C22 C5 C4 105.8(3) . . ?
N6 C6 C2 104.4(3) . . ?
N6 C6 C7 106.2(2) . . ?
N6 C6 C16 116.8(3) . . ?
C7 C6 C2 115.3(3) . . ?
C16 C6 C2 113.4(3) . . ?
C16 C6 C7 100.9(3) . . ?
N3 C7 C6 125.7(3) . . ?
N3 C7 C15 123.4(3) . . ?
C15 C7 C6 110.8(3) . . ?
N3 C8 C9 120.1(4) . . ?
N3 C8 C13 121.8(4) . . ?
C13 C8 C9 118.2(4) . . ?
C8 C9 H9 117.8 . . ?
C10 C9 C8 124.4(6) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 118.0(6) . . ?
C1AA C10 C9 145.1(14) . . ?
C1AA C10 C11 95.9(13) . . ?
C10 C11 C34 117.6(6) . . ?
C10 C11 C1AA 37.9(7) . . ?
C14 C11 C10 121.9(5) . . ?
C14 C11 C34 120.5(6) . . ?
C14 C11 C1AA 159.0(8) . . ?
N4 C13 C14 118.5(5) . . ?
C8 C13 N4 122.2(4) . . ?
C8 C13 C14 119.4(5) . . ?
C11 C14 C13 118.2(5) . . ?
C11 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N4 C15 C7 122.7(4) . . ?
N4 C15 C21 129.6(4) . . ?
C7 C15 C21 107.7(3) . . ?
C17 C16 C6 128.6(4) . . ?
C17 C16 C21 120.2(4) . . ?
C21 C16 C6 110.9(3) . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.7(5) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(5) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.5(5) . . ?
C21 C20 H20 121.2 . . ?
C16 C21 C15 109.4(3) . . ?
C20 C21 C15 128.8(4) . . ?
C20 C21 C16 121.7(4) . . ?
N5 C22 C5 110.6(3) . . ?
N5 C22 H22 124.7 . . ?
C5 C22 H22 124.7 . . ?
N5 C23 C4 107.6(3) . . ?
N5 C23 C24 131.3(4) . . ?
C24 C23 C4 121.1(4) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C0AA C25 H25 119.3 . . ?
C24 C25 C0AA 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 H27 108.9 . . ?
C2 C27 C30 104.7(3) . . ?
N28 C27 C2 112.6(3) . . ?
N28 C27 H27 108.9 . . ?
N28 C27 C30 112.8(3) . . ?
C30 C27 H27 108.9 . . ?
N6 C30 C27 105.2(3) . . ?
N6 C30 H30 108.6 . . ?
N6 C30 C31 105.4(4) . . ?
C27 C30 H30 108.6 . . ?
C31 C30 C27 119.8(4) . . ?
C31 C30 H30 108.6 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C30 C31 C32 102.9(4) . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C31 C32 H32A 111.5 . . ?
C31 C32 H32B 111.5 . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 C31 101.5(4) . . ?
C33 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
N6 C33 C32 103.8(4) . . ?
N6 C33 H33A 111.0 . . ?
N6 C33 H33B 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C10 C1AA C11 46.2(8) . . ?
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 C1 1.410(6) . ?
O1 C0AA 1.370(5) . ?
O3 N28 1.198(4) . ?
O2 N28 1.210(5) . ?
C2 C5 1.492(5) . ?
C2 C6 1.540(5) . ?
C2 C27 1.504(5) . ?
C2 H2 1.00(3) . ?
N3 C7 1.301(5) . ?
N3 C8 1.378(5) . ?
N4 C13 1.388(6) . ?
N4 C15 1.331(5) . ?
N5 C22 1.360(5) . ?
N5 C23 1.375(5) . ?
N5 C26 1.467(5) . ?
N6 C6 1.480(4) . ?
N6 C30 1.470(5) . ?
N6 C33 1.469(5) . ?
N28 C27 1.500(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C0AA C3 1.371(5) . ?
C0AA C25 1.402(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(5) . ?
C4 C5 1.426(5) . ?
C4 C23 1.409(5) . ?
C5 C22 1.376(5) . ?
C6 C7 1.528(5) . ?
C6 C16 1.521(5) . ?
C7 C15 1.412(5) . ?
C8 C9 1.393(6) . ?
C8 C13 1.382(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.339(6) . ?
C10 C11 1.387(8) . ?
C10 C1AA 1.181(13) . ?
C11 C34 1.537(7) . ?
C11 C14 1.387(7) . ?
C11 C1AA 1.91(2) . ?
C13 C14 1.442(6) . ?
C14 H14 0.9300 . ?
C15 C21 1.457(6) . ?
C16 C17 1.387(5) . ?
C16 C21 1.396(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(6) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C30 1.551(6) . ?
C30 H30 0.9800 . ?
C30 C31 1.513(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.509(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.501(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
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
O1 C0AA C3 C4 178.8(4) . . . . ?
O1 C0AA C25 C24 -178.1(5) . . . . ?
O3 N28 C27 C2 -32.6(5) . . . . ?
O3 N28 C27 C30 85.5(4) . . . . ?
O2 N28 C27 C2 146.8(4) . . . . ?
O2 N28 C27 C30 -95.0(5) . . . . ?
C2 C5 C22 N5 179.1(3) . . . . ?
C2 C6 C7 N3 -55.8(4) . . . . ?
C2 C6 C7 C15 127.6(3) . . . . ?
C2 C6 C16 C17 47.5(5) . . . . ?
C2 C6 C16 C21 -126.5(3) . . . . ?
C2 C27 C30 N6 -22.9(4) . . . . ?
C2 C27 C30 C31 95.4(5) . . . . ?
N3 C7 C15 N4 -2.5(5) . . . . ?
N3 C7 C15 C21 177.7(3) . . . . ?
N3 C8 C9 C10 -178.6(4) . . . . ?
N3 C8 C13 N4 -2.8(6) . . . . ?
N3 C8 C13 C14 177.9(3) . . . . ?
N4 C13 C14 C11 -178.6(4) . . . . ?
N4 C15 C21 C16 -175.9(3) . . . . ?
N4 C15 C21 C20 7.5(6) . . . . ?
N5 C23 C24 C25 178.8(5) . . . . ?
N6 C6 C7 N3 59.3(4) . . . . ?
N6 C6 C7 C15 -117.4(3) . . . . ?
N6 C6 C16 C17 -73.9(4) . . . . ?
N6 C6 C16 C21 112.1(3) . . . . ?
N6 C30 C31 C32 -26.4(5) . . . . ?
N28 C27 C30 N6 -145.6(3) . . . . ?
N28 C27 C30 C31 -27.3(5) . . . . ?
C1 O1 C0AA C3 3.9(7) . . . . ?
C1 O1 C0AA C25 -176.7(5) . . . . ?
C0AA C3 C4 C5 -177.9(4) . . . . ?
C0AA C3 C4 C23 -0.6(6) . . . . ?
C3 C0AA C25 C24 1.3(8) . . . . ?
C3 C4 C5 C2 -1.2(6) . . . . ?
C3 C4 C5 C22 177.4(4) . . . . ?
C3 C4 C23 N5 -178.3(3) . . . . ?
C3 C4 C23 C24 1.1(6) . . . . ?
C4 C5 C22 N5 0.7(4) . . . . ?
C4 C23 C24 C25 -0.4(7) . . . . ?
C5 C2 C6 N6 -167.0(3) . . . . ?
C5 C2 C6 C7 -50.9(4) . . . . ?
C5 C2 C6 C16 64.8(4) . . . . ?
C5 C2 C27 N28 -70.1(4) . . . . ?
C5 C2 C27 C30 167.1(3) . . . . ?
C5 C4 C23 N5 -0.3(4) . . . . ?
C5 C4 C23 C24 179.0(4) . . . . ?
C6 C2 C5 C4 -113.2(4) . . . . ?
C6 C2 C5 C22 68.6(5) . . . . ?
C6 C2 C27 N28 160.2(3) . . . . ?
C6 C2 C27 C30 37.4(4) . . . . ?
C6 N6 C30 C27 -2.1(4) . . . . ?
C6 N6 C30 C31 -129.6(4) . . . . ?
C6 N6 C33 C32 149.2(3) . . . . ?
C6 C7 C15 N4 174.2(3) . . . . ?
C6 C7 C15 C21 -5.5(4) . . . . ?
C6 C16 C17 C18 -175.7(4) . . . . ?
C6 C16 C21 C15 -0.6(4) . . . . ?
C6 C16 C21 C20 176.3(3) . . . . ?
C7 N3 C8 C9 179.6(4) . . . . ?
C7 N3 C8 C13 1.2(5) . . . . ?
C7 C6 C16 C17 171.5(3) . . . . ?
C7 C6 C16 C21 -2.5(3) . . . . ?
C7 C15 C21 C16 3.8(4) . . . . ?
C7 C15 C21 C20 -172.8(4) . . . . ?
C8 N3 C7 C6 -174.9(3) . . . . ?
C8 N3 C7 C15 1.3(5) . . . . ?
C8 C9 C10 C11 0.7(8) . . . . ?
C8 C9 C10 C1AA 165.7(17) . . . . ?
C8 C13 C14 C11 0.7(6) . . . . ?
C9 C8 C13 N4 178.8(4) . . . . ?
C9 C8 C13 C14 -0.6(6) . . . . ?
C9 C10 C11 C34 179.4(5) . . . . ?
C9 C10 C11 C14 -0.5(7) . . . . ?
C9 C10 C11 C1AA 171.5(11) . . . . ?
C9 C10 C1AA C11 -166.8(17) . . . . ?
C10 C11 C14 C13 -0.2(7) . . . . ?
C34 C11 C14 C13 179.9(4) . . . . ?
C13 N4 C15 C7 0.9(5) . . . . ?
C13 N4 C15 C21 -179.4(3) . . . . ?
C13 C8 C9 C10 -0.2(7) . . . . ?
C15 N4 C13 C8 1.6(5) . . . . ?
C15 N4 C13 C14 -179.1(3) . . . . ?
C16 C6 C7 N3 -178.4(3) . . . . ?
C16 C6 C7 C15 4.9(3) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C17 C16 C21 C15 -175.1(3) . . . . ?
C17 C16 C21 C20 1.7(5) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
C19 C20 C21 C15 175.9(4) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
C21 C16 C17 C18 -2.1(5) . . . . ?
C22 N5 C23 C4 0.8(4) . . . . ?
C22 N5 C23 C24 -178.5(5) . . . . ?
C23 N5 C22 C5 -0.9(5) . . . . ?
C23 C4 C5 C2 -178.7(3) . . . . ?
C23 C4 C5 C22 -0.2(4) . . . . ?
C23 C24 C25 C0AA -0.8(8) . . . . ?
C25 C0AA C3 C4 -0.6(7) . . . . ?
C26 N5 C22 C5 -176.9(4) . . . . ?
C26 N5 C23 C4 176.8(4) . . . . ?
C26 N5 C23 C24 -2.5(8) . . . . ?
C27 C2 C5 C4 126.0(4) . . . . ?
C27 C2 C5 C22 -52.1(5) . . . . ?
C27 C2 C6 N6 -38.9(3) . . . . ?
C27 C2 C6 C7 77.3(4) . . . . ?
C27 C2 C6 C16 -167.1(3) . . . . ?
C27 C30 C31 C32 -144.6(4) . . . . ?
C30 N6 C6 C2 25.6(4) . . . . ?
C30 N6 C6 C7 -96.7(3) . . . . ?
C30 N6 C6 C16 151.7(3) . . . . ?
C30 N6 C33 C32 24.5(4) . . . . ?
C30 C31 C32 C33 40.9(6) . . . . ?
C31 C32 C33 N6 -40.3(5) . . . . ?
C33 N6 C6 C2 -98.9(4) . . . . ?
C33 N6 C6 C7 138.9(3) . . . . ?
C33 N6 C6 C16 27.3(5) . . . . ?
C33 N6 C30 C27 128.9(3) . . . . ?
C33 N6 C30 C31 1.3(4) . . . . ?
C1AA C10 C11 C14 -172.0(9) . . . . ?
C1AA C11 C14 C13 -14.0(19) . . . . ?
