# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KB533_0m
_database_code_depnum_ccdc_archive 'CCDC 2195417'
loop_
_audit_author_name
_audit_author_address
'Dr. B. Sridhar'
;CSIR Indian Institute of Chemical Technology, Hyderabad
India
;
_audit_update_record             
;
2022-08-08 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H25 N O2'
_chemical_formula_sum            'C32 H25 N O2'
_chemical_formula_weight         455.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.2394(4)
_cell_length_b                   10.0790(6)
_cell_length_c                   15.9028(8)
_cell_angle_alpha                79.577(2)
_cell_angle_beta                 77.886(2)
_cell_angle_gamma                69.796(2)
_cell_volume                     1203.30(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5185
_cell_measurement_theta_min      2.4015
_cell_measurement_theta_max      22.215

_exptl_crystal_description       PLATE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23411
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5977
_reflns_number_gt                2599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5977
_refine_ls_number_parameters     355
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1979
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8336(3) 0.4221(2) 0.49082(15) 0.0576(6) Uani 1 1 d . . . . .
C2 C 0.8967(3) 0.3529(3) 0.41682(17) 0.0713(7) Uani 1 1 d . . . . .
H2 H 0.866922 0.398219 0.363219 0.086 Uiso 1 1 calc R U . . .
C3 C 1.0052(3) 0.2145(3) 0.4265(2) 0.0834(8) Uani 1 1 d . . . . .
H3 H 1.048318 0.164882 0.378290 0.100 Uiso 1 1 calc R U . . .
C4 C 1.0518(3) 0.1473(3) 0.5048(2) 0.0829(8) Uani 1 1 d . . . . .
H4 H 1.124872 0.053234 0.508754 0.099 Uiso 1 1 calc R U . . .
C5 C 0.9922(3) 0.2169(3) 0.57837(18) 0.0718(7) Uani 1 1 d . . . . .
H5 H 1.025587 0.170878 0.631224 0.086 Uiso 1 1 calc R U . . .
C6 C 0.8817(2) 0.3566(2) 0.57153(15) 0.0549(6) Uani 1 1 d . . . . .
C7 C 0.7933(2) 0.4605(2) 0.63184(14) 0.0509(5) Uani 1 1 d . . . . .
C8 C 0.6940(3) 0.5809(2) 0.58457(13) 0.0496(5) Uani 1 1 d . . . . .
C9 C 0.5876(2) 0.7056(2) 0.61852(13) 0.0486(5) Uani 1 1 d . . . . .
C10 C 0.4941(3) 0.8241(2) 0.55706(14) 0.0680(6) Uani 1 1 d . . . . .
H10A H 0.375526 0.867839 0.585359 0.082 Uiso 1 1 calc R U . . .
H10B H 0.552422 0.895834 0.543857 0.082 Uiso 1 1 calc R U . . .
C11 C 0.4863(4) 0.7790(3) 0.47548(17) 0.0874(8) Uani 1 1 d . . . . .
H11A H 0.381838 0.751052 0.484951 0.105 Uiso 1 1 calc R U . . .
H11B H 0.467848 0.862822 0.433010 0.105 Uiso 1 1 calc R U . . .
C12 C 0.6306(3) 0.6648(3) 0.43476(15) 0.0767(7) Uani 1 1 d . . . . .
H12A H 0.585150 0.620297 0.399990 0.092 Uiso 1 1 calc R U . . .
H12B H 0.714770 0.705090 0.396674 0.092 Uiso 1 1 calc R U . . .
C13 C 0.5829(2) 0.7111(2) 0.70553(13) 0.0464(5) Uani 1 1 d . . . . .
C14 C 0.6839(2) 0.5911(2) 0.75599(13) 0.0502(5) Uani 1 1 d . . . . .
C15 C 0.7884(3) 0.4685(2) 0.71848(14) 0.0555(6) Uani 1 1 d . . . . .
H15 H 0.855269 0.391519 0.751802 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6877(3) 0.5856(3) 0.84933(15) 0.0613(6) Uani 1 1 d . U . . .
C19 C 0.4728(2) 0.8477(2) 0.74175(12) 0.0474(5) Uani 1 1 d . . . . .
C20 C 0.5408(3) 0.9538(2) 0.73640(13) 0.0523(5) Uani 1 1 d . . . . .
H20 H 0.657244 0.938902 0.711130 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4429(3) 1.0877(2) 0.76759(13) 0.0507(5) Uani 1 1 d . . . . .
C22 C 0.5181(3) 1.1953(2) 0.76107(14) 0.0631(6) Uani 1 1 d . . . . .
H22 H 0.634610 1.179362 0.735729 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4242(3) 1.3226(3) 0.79101(17) 0.0722(7) Uani 1 1 d . . . . .
H23 H 0.475932 1.393055 0.785548 0.087 Uiso 1 1 calc R U . . .
C24 C 0.2508(4) 1.3464(3) 0.82974(16) 0.0752(7) Uani 1 1 d . . . . .
H24 H 0.186894 1.432756 0.851090 0.090 Uiso 1 1 calc R U . . .
C25 C 0.1732(3) 1.2441(2) 0.83679(15) 0.0664(6) Uani 1 1 d . . . . .
H25 H 0.056777 1.262019 0.862856 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2660(3) 1.1121(2) 0.80535(13) 0.0521(5) Uani 1 1 d . . . . .
C27 C 0.1881(3) 1.0022(2) 0.80957(14) 0.0565(6) Uani 1 1 d . . . . .
C28 C 0.0116(3) 1.0192(3) 0.84469(18) 0.0823(8) Uani 1 1 d . . . . .
H28 H -0.058573 1.104461 0.865825 0.099 Uiso 1 1 calc R U . . .
C29 C -0.0595(3) 0.9134(3) 0.8486(2) 0.1031(10) Uani 1 1 d . . . . .
H29 H -0.176388 0.927266 0.872651 0.124 Uiso 1 1 calc R U . . .
C30 C 0.0413(3) 0.7863(3) 0.8169(2) 0.0976(10) Uani 1 1 d . . . . .
H30 H -0.007750 0.715057 0.819363 0.117 Uiso 1 1 calc R U . . .
C31 C 0.2141(3) 0.7654(3) 0.78193(17) 0.0724(7) Uani 1 1 d . . . . .
H31 H 0.281334 0.679517 0.760796 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2909(3) 0.8712(2) 0.77748(13) 0.0521(5) Uani 1 1 d . . . . .
N1 N 0.7178(2) 0.55794(19) 0.49978(11) 0.0573(5) Uani 1 1 d . . . . .
C17 C 0.551(3) 0.707(2) 0.9721(14) 0.101(4) Uani 0.51(2) 1 d . U P A 1
H17A H 0.634630 0.739694 0.990087 0.121 Uiso 0.51(2) 1 calc R U P A 1
H17B H 0.568568 0.609633 0.999101 0.121 Uiso 0.51(2) 1 calc R U P A 1
C18 C 0.3803(19) 0.790(2) 1.0081(9) 0.139(5) Uani 0.51(2) 1 d . U P A 1
H18A H 0.355060 0.886146 0.979729 0.209 Uiso 0.51(2) 1 calc R U P A 1
H18B H 0.375661 0.790924 1.068918 0.209 Uiso 0.51(2) 1 calc R U P A 1
H18C H 0.295248 0.750418 1.000066 0.209 Uiso 0.51(2) 1 calc R U P A 1
O1 O 0.5970(19) 0.7022(12) 0.8823(8) 0.078(2) Uani 0.51(2) 1 d . U P A 1
O2 O 0.8121(9) 0.5189(14) 0.8839(6) 0.083(3) Uani 0.51(2) 1 d . U P A 1
C17D C 0.577(4) 0.685(2) 0.9817(14) 0.096(4) Uani 0.49(2) 1 d . U P A 2
H17C H 0.699190 0.671085 0.982682 0.116 Uiso 0.49(2) 1 calc R U P A 2
H17D H 0.536959 0.618683 1.025895 0.116 Uiso 0.49(2) 1 calc R U P A 2
C18D C 0.460(3) 0.8432(15) 0.9926(8) 0.126(5) Uani 0.49(2) 1 d . U P A 2
H18F H 0.512794 0.906750 0.953304 0.189 Uiso 0.49(2) 1 calc R U P A 2
H18D H 0.450916 0.860973 1.051008 0.189 Uiso 0.49(2) 1 calc R U P A 2
H18E H 0.345682 0.858373 0.980176 0.189 Uiso 0.49(2) 1 calc R U P A 2
O1D O 0.5465(14) 0.6734(15) 0.8906(8) 0.074(3) Uani 0.49(2) 1 d . U P A 2
O2D O 0.748(2) 0.4701(10) 0.8929(5) 0.109(4) Uani 0.49(2) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.384(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.446(3) . ?
C7 C15 1.386(3) . ?
C7 C8 1.396(3) . ?
C8 N1 1.371(2) . ?
C8 C9 1.388(3) . ?
C9 C13 1.387(3) . ?
C9 C10 1.494(3) . ?
C10 C11 1.470(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.469(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.456(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.426(3) . ?
C13 C19 1.502(3) . ?
C14 C15 1.393(3) . ?
C14 C16 1.482(3) . ?
C15 H15 0.9300 . ?
C16 O2 1.197(7) . ?
C16 O2D 1.240(8) . ?
C16 O1 1.291(11) . ?
C16 O1D 1.322(11) . ?
C19 C20 1.351(3) . ?
C19 C32 1.440(3) . ?
C20 C21 1.428(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(3) . ?
C21 C26 1.408(3) . ?
C22 C23 1.360(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.408(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.446(3) . ?
C27 C28 1.406(3) . ?
C27 C32 1.419(3) . ?
C28 C29 1.370(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(3) . ?
C31 H31 0.9300 . ?
C17 O1 1.40(2) . ?
C17 C18 1.43(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17D O1D 1.55(3) . ?
C17D C18D 1.57(2) . ?
C17D H17C 0.9700 . ?
C17D H17D 0.9700 . ?
C18D H18F 0.9600 . ?
C18D H18D 0.9600 . ?
C18D H18E 0.9600 . ?

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
N1 C1 C2 128.6(2) . . ?
N1 C1 C6 109.20(18) . . ?
C2 C1 C6 122.1(2) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 134.5(2) . . ?
C1 C6 C7 106.41(18) . . ?
C15 C7 C8 117.13(19) . . ?
C15 C7 C6 136.7(2) . . ?
C8 C7 C6 106.19(19) . . ?
N1 C8 C9 125.1(2) . . ?
N1 C8 C7 110.04(18) . . ?
C9 C8 C7 124.86(19) . . ?
C13 C9 C8 117.17(19) . . ?
C13 C9 C10 125.83(19) . . ?
C8 C9 C10 116.95(18) . . ?
C11 C10 C9 114.0(2) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11A 106.9 . . ?
C10 C11 H11A 106.9 . . ?
C12 C11 H11B 106.9 . . ?
C10 C11 H11B 106.9 . . ?
H11A C11 H11B 106.7 . . ?
N1 C12 C11 111.0(2) . . ?
N1 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C9 C13 C14 119.80(18) . . ?
C9 C13 C19 117.32(18) . . ?
C14 C13 C19 122.85(17) . . ?
C15 C14 C13 120.56(19) . . ?
C15 C14 C16 115.26(19) . . ?
C13 C14 C16 124.18(19) . . ?
C7 C15 C14 120.4(2) . . ?
C7 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O2 C16 O1 112.8(8) . . ?
O2D C16 O1D 113.9(9) . . ?
O2 C16 C14 124.2(4) . . ?
O2D C16 C14 120.3(5) . . ?
O1 C16 C14 114.6(6) . . ?
O1D C16 C14 113.9(6) . . ?
C20 C19 C32 119.03(18) . . ?
C20 C19 C13 120.22(17) . . ?
C32 C19 C13 120.62(17) . . ?
C19 C20 C21 123.30(19) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C22 C21 C26 119.33(19) . . ?
C22 C21 C20 121.70(19) . . ?
C26 C21 C20 118.97(18) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 117.83(19) . . ?
C25 C26 C27 123.2(2) . . ?
C21 C26 C27 119.00(18) . . ?
C28 C27 C32 117.6(2) . . ?
C28 C27 C26 122.5(2) . . ?
C32 C27 C26 119.85(18) . . ?
C29 C28 C27 121.7(2) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 119.38(19) . . ?
C31 C32 C19 120.82(19) . . ?
C27 C32 C19 119.79(18) . . ?
C8 N1 C1 108.14(18) . . ?
C8 N1 C12 122.60(18) . . ?
C1 N1 C12 129.26(19) . . ?
O1 C17 C18 120.4(16) . . ?
O1 C17 H17A 107.2 . . ?
C18 C17 H17A 107.2 . . ?
O1 C17 H17B 107.2 . . ?
C18 C17 H17B 107.2 . . ?
H17A C17 H17B 106.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 O1 C17 122.1(11) . . ?
O1D C17D C18D 100.4(14) . . ?
O1D C17D H17C 111.7 . . ?
C18D C17D H17C 111.7 . . ?
O1D C17D H17D 111.7 . . ?
C18D C17D H17D 111.7 . . ?
H17C C17D H17D 109.5 . . ?
C17D C18D H18F 109.5 . . ?
C17D C18D H18D 109.5 . . ?
H18F C18D H18D 109.5 . . ?
C17D C18D H18E 109.5 . . ?
H18F C18D H18E 109.5 . . ?
H18D C18D H18E 109.5 . . ?
C16 O1D C17D 110.6(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -177.04(19) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 179.0(2) . . . . ?
N1 C1 C6 C5 177.45(17) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
N1 C1 C6 C7 -1.6(2) . . . . ?
C2 C1 C6 C7 179.22(18) . . . . ?
C5 C6 C7 C15 4.5(4) . . . . ?
C1 C6 C7 C15 -176.7(2) . . . . ?
C5 C6 C7 C8 -177.4(2) . . . . ?
C1 C6 C7 C8 1.4(2) . . . . ?
C15 C7 C8 N1 177.76(16) . . . . ?
C6 C7 C8 N1 -0.8(2) . . . . ?
C15 C7 C8 C9 -1.9(3) . . . . ?
C6 C7 C8 C9 179.53(17) . . . . ?
N1 C8 C9 C13 -178.37(16) . . . . ?
C7 C8 C9 C13 1.2(3) . . . . ?
N1 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 C10 178.83(18) . . . . ?
C13 C9 C10 C11 -165.6(2) . . . . ?
C8 C9 C10 C11 17.0(3) . . . . ?
C9 C10 C11 C12 -34.7(4) . . . . ?
C10 C11 C12 N1 32.7(4) . . . . ?
C8 C9 C13 C14 -0.4(3) . . . . ?
C10 C9 C13 C14 -177.81(18) . . . . ?
C8 C9 C13 C19 177.92(16) . . . . ?
C10 C9 C13 C19 0.6(3) . . . . ?
C9 C13 C14 C15 0.4(3) . . . . ?
C19 C13 C14 C15 -177.84(17) . . . . ?
C9 C13 C14 C16 -179.76(18) . . . . ?
C19 C13 C14 C16 2.0(3) . . . . ?
C8 C7 C15 C14 1.8(3) . . . . ?
C6 C7 C15 C14 179.8(2) . . . . ?
C13 C14 C15 C7 -1.1(3) . . . . ?
C16 C14 C15 C7 179.04(18) . . . . ?
C15 C14 C16 O2 31.1(9) . . . . ?
C13 C14 C16 O2 -148.7(9) . . . . ?
C15 C14 C16 O2D -15.1(12) . . . . ?
C13 C14 C16 O2D 165.1(11) . . . . ?
C15 C14 C16 O1 176.8(7) . . . . ?
C13 C14 C16 O1 -3.0(8) . . . . ?
C15 C14 C16 O1D -155.7(7) . . . . ?
C13 C14 C16 O1D 24.5(8) . . . . ?
C9 C13 C19 C20 -86.6(2) . . . . ?
C14 C13 C19 C20 91.8(2) . . . . ?
C9 C13 C19 C32 89.4(2) . . . . ?
C14 C13 C19 C32 -92.3(2) . . . . ?
C32 C19 C20 C21 2.5(3) . . . . ?
C13 C19 C20 C21 178.52(18) . . . . ?
C19 C20 C21 C22 179.86(19) . . . . ?
C19 C20 C21 C26 -0.5(3) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
C20 C21 C22 C23 -179.9(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C24 C25 C26 C27 -178.5(2) . . . . ?
C22 C21 C26 C25 -1.3(3) . . . . ?
C20 C21 C26 C25 179.03(19) . . . . ?
C22 C21 C26 C27 178.23(18) . . . . ?
C20 C21 C26 C27 -1.4(3) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C21 C26 C27 C28 -178.8(2) . . . . ?
C25 C26 C27 C32 -179.18(19) . . . . ?
C21 C26 C27 C32 1.3(3) . . . . ?
C32 C27 C28 C29 0.4(4) . . . . ?
C26 C27 C28 C29 -179.6(3) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C27 -0.1(4) . . . . ?
C30 C31 C32 C19 179.1(2) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C26 C27 C32 C31 179.97(19) . . . . ?
C28 C27 C32 C19 -179.29(19) . . . . ?
C26 C27 C32 C19 0.7(3) . . . . ?
C20 C19 C32 C31 178.2(2) . . . . ?
C13 C19 C32 C31 2.2(3) . . . . ?
C20 C19 C32 C27 -2.5(3) . . . . ?
C13 C19 C32 C27 -178.55(18) . . . . ?
C9 C8 N1 C1 179.51(17) . . . . ?
C7 C8 N1 C1 -0.1(2) . . . . ?
C9 C8 N1 C12 -0.4(3) . . . . ?
C7 C8 N1 C12 179.94(18) . . . . ?
C2 C1 N1 C8 -179.76(19) . . . . ?
C6 C1 N1 C8 1.1(2) . . . . ?
C2 C1 N1 C12 0.1(3) . . . . ?
C6 C1 N1 C12 -179.01(19) . . . . ?
C11 C12 N1 C8 -14.5(3) . . . . ?
C11 C12 N1 C1 165.6(2) . . . . ?
O2 C16 O1 C17 -46(2) . . . . ?
C14 C16 O1 C17 164.3(16) . . . . ?
C18 C17 O1 C16 -139(2) . . . . ?
O2D C16 O1D C17D 49(2) . . . . ?
C14 C16 O1D C17D -167.8(11) . . . . ?
C18D C17D O1D C16 148.0(17) . . . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.035

