# 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_KB272_0m
_database_code_depnum_ccdc_archive 'CCDC 2128795'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Ethyl 6-oxo-1-phenyl-3-(p-tolyl)-6H-pyrido[1,2-a]quinoline-5-carboxylate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 N O3'
_chemical_formula_weight         433.48

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   11.493(4)
_cell_length_b                   14.034(6)
_cell_length_c                   14.667(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.249(10)
_cell_angle_gamma                90
_cell_volume                     2311.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5508
_cell_measurement_theta_min      2.319
_cell_measurement_theta_max      22.309

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5179
_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
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22049
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.514
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5694
_reflns_number_gt                3145
_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    ?
_computing_publication_material  ?
_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)+(0.0606P)²+0.5199P] 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         5694
_refine_ls_number_parameters     329
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.020
_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
O1 O 0.70604(13) 0.64738(10) 0.22880(10) 0.0726(4) Uani 1 1 d . . . . .
O2 O 0.58318(19) 0.43880(12) 0.24785(13) 0.1041(6) Uani 1 1 d . . . . .
N1 N 0.49527(12) 0.68580(9) 0.41819(10) 0.0438(3) Uani 1 1 d . . . . .
C1 C 0.63521(17) 0.66196(13) 0.28056(13) 0.0533(5) Uani 1 1 d . . . . .
C2 C 0.63075(16) 0.75315(13) 0.32908(13) 0.0515(5) Uani 1 1 d . . . . .
C3 C 0.69375(19) 0.83192(15) 0.30631(15) 0.0645(6) Uani 1 1 d . . . . .
H3 H 0.749098 0.823505 0.269037 0.077 Uiso 1 1 calc R U . . .
C4 C 0.6752(2) 0.92068(15) 0.33794(16) 0.0744(6) Uani 1 1 d . . . . .
H4 H 0.717755 0.972432 0.322559 0.089 Uiso 1 1 calc R U . . .
C5 C 0.5927(2) 0.93339(14) 0.39298(16) 0.0709(6) Uani 1 1 d . . . . .
H5 H 0.577429 0.994456 0.412113 0.085 Uiso 1 1 calc R U . . .
C6 C 0.53305(19) 0.85734(12) 0.41985(14) 0.0586(5) Uani 1 1 d . . . . .
H6 H 0.478316 0.866817 0.457460 0.070 Uiso 1 1 calc R U . . .
C7 C 0.55470(16) 0.76575(12) 0.39062(12) 0.0480(4) Uani 1 1 d . . . . .
C8 C 0.47856(15) 0.60652(12) 0.35934(12) 0.0443(4) Uani 1 1 d . . . . .
C9 C 0.54468(16) 0.59630(12) 0.29181(13) 0.0495(4) Uani 1 1 d . . . . .
C10 C 0.5275(2) 0.51015(16) 0.23224(15) 0.0626(6) Uani 1 1 d D U . . .
C13 C 0.39038(15) 0.53977(12) 0.37246(12) 0.0474(4) Uani 1 1 d . . . . .
H13 H 0.373174 0.488906 0.331150 0.057 Uiso 1 1 calc R U . . .
C14 C 0.33025(15) 0.54679(12) 0.44234(12) 0.0442(4) Uani 1 1 d . . . . .
C15 C 0.37111(16) 0.61765(12) 0.51139(12) 0.0475(4) Uani 1 1 d . . . . .
H15 H 0.340485 0.618472 0.565206 0.057 Uiso 1 1 calc R U . . .
C16 C 0.45279(15) 0.68353(12) 0.50109(12) 0.0445(4) Uani 1 1 d . . . . .
C17 C 0.23241(15) 0.48109(12) 0.45015(12) 0.0458(4) Uani 1 1 d . . . . .
C18 C 0.16634(17) 0.43564(13) 0.37183(14) 0.0570(5) Uani 1 1 d . . . . .
H18 H 0.183327 0.447905 0.313710 0.068 Uiso 1 1 calc R U . . .
C19 C 0.07666(18) 0.37312(14) 0.37829(15) 0.0645(6) Uani 1 1 d . . . . .
H19 H 0.034354 0.343663 0.324599 0.077 Uiso 1 1 calc R U . . .
C20 C 0.04823(19) 0.35323(15) 0.46279(16) 0.0682(6) Uani 1 1 d . . . . .
C21 C 0.1130(2) 0.39877(18) 0.54014(16) 0.0807(7) Uani 1 1 d . . . . .
H21 H 0.095785 0.386277 0.598146 0.097 Uiso 1 1 calc R U . . .
C22 C 0.20246(19) 0.46226(15) 0.53444(14) 0.0654(6) Uani 1 1 d . . . . .
H22 H 0.243143 0.492765 0.588086 0.078 Uiso 1 1 calc R U . . .
C23 C -0.0496(3) 0.2839(2) 0.4700(2) 0.1086(10) Uani 1 1 d . . . . .
H23A H -0.120036 0.299757 0.424455 0.163 Uiso 1 1 calc R U . . .
H23B H -0.066269 0.287345 0.531312 0.163 Uiso 1 1 calc R U . . .
H23C H -0.024735 0.220451 0.458745 0.163 Uiso 1 1 calc R U . . .
C24 C 0.50966(16) 0.74307(12) 0.58179(12) 0.0481(4) Uani 1 1 d . . . . .
C25 C 0.44080(19) 0.78366(13) 0.63851(13) 0.0574(5) Uani 1 1 d . . . . .
H25 H 0.358283 0.778917 0.622090 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4932(2) 0.83066(16) 0.71849(15) 0.0737(6) Uani 1 1 d . . . . .
H26 H 0.446317 0.858248 0.755785 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6147(3) 0.83705(17) 0.74356(17) 0.0852(7) Uani 1 1 d . . . . .
H27 H 0.650195 0.867877 0.798576 0.102 Uiso 1 1 calc R U . . .
C28 C 0.6843(2) 0.79810(17) 0.68775(17) 0.0800(7) Uani 1 1 d . . . . .
H28 H 0.766780 0.803321 0.704673 0.096 Uiso 1 1 calc R U . . .
C29 C 0.63231(18) 0.75132(14) 0.60679(14) 0.0612(5) Uani 1 1 d . . . . .
H29 H 0.679578 0.725290 0.568939 0.073 Uiso 1 1 calc R U . . .
O3 O 0.4481(7) 0.5320(6) 0.1498(5) 0.0974(19) Uani 0.632(13) 1 d D U P A 1
C11 C 0.4105(10) 0.4554(8) 0.0824(7) 0.128(3) Uani 0.632(13) 1 d D U P A 1
H11A H 0.474825 0.409853 0.086132 0.154 Uiso 0.632(13) 1 calc R U P A 1
H11B H 0.392643 0.481673 0.019767 0.154 Uiso 0.632(13) 1 calc R U P A 1
C12 C 0.2991(8) 0.4042(6) 0.1018(8) 0.129(3) Uani 0.632(13) 1 d D U P A 1
H12A H 0.276630 0.353645 0.057472 0.193 Uiso 0.632(13) 1 calc R U P A 1
H12B H 0.234793 0.448911 0.096220 0.193 Uiso 0.632(13) 1 calc R U P A 1
H12C H 0.316840 0.378252 0.163765 0.193 Uiso 0.632(13) 1 calc R U P A 1
O3D O 0.4299(9) 0.5039(8) 0.1746(9) 0.079(2) Uani 0.368(13) 1 d D U P A 2
C11D C 0.4142(12) 0.4154(10) 0.1218(10) 0.101(4) Uani 0.368(13) 1 d D U P A 2
H11C H 0.395543 0.362808 0.159187 0.121 Uiso 0.368(13) 1 calc R U P A 2
H11D H 0.484489 0.399711 0.098116 0.121 Uiso 0.368(13) 1 calc R U P A 2
C12D C 0.3094(18) 0.4400(15) 0.0433(13) 0.176(8) Uani 0.368(13) 1 d D U P A 2
H12D H 0.337795 0.471195 -0.006021 0.264 Uiso 0.368(13) 1 calc R U P A 2
H12E H 0.256024 0.481594 0.066432 0.264 Uiso 0.368(13) 1 calc R U P A 2
H12F H 0.268190 0.382609 0.019803 0.264 Uiso 0.368(13) 1 calc R 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
O1 C1 1.242(2) . ?
O2 C10 1.184(3) . ?
N1 C8 1.396(2) . ?
N1 C16 1.403(2) . ?
N1 C7 1.416(2) . ?
C1 C9 1.425(3) . ?
C1 C2 1.471(3) . ?
C2 C7 1.395(2) . ?
C2 C3 1.400(3) . ?
C3 C4 1.362(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(2) . ?
C6 H6 0.9300 . ?
C8 C9 1.378(2) . ?
C8 C13 1.423(2) . ?
C9 C10 1.480(3) . ?
C10 O3D 1.257(10) . ?
C10 O3 1.386(7) . ?
C13 C14 1.356(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.426(2) . ?
C14 C17 1.477(2) . ?
C15 C16 1.349(2) . ?
C15 H15 0.9300 . ?
C16 C24 1.483(2) . ?
C17 C22 1.377(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.372(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(3) . ?
C20 C23 1.507(3) . ?
C21 C22 1.377(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.384(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.369(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
O3 C11 1.463(9) . ?
C11 C12 1.546(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O3D C11D 1.454(14) . ?
C11D C12D 1.519(16) . ?
C11D H11C 0.9700 . ?
C11D H11D 0.9700 . ?
C12D H12D 0.9600 . ?
C12D H12E 0.9600 . ?
C12D H12F 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
C8 N1 C16 119.33(14) . . ?
C8 N1 C7 117.79(14) . . ?
C16 N1 C7 122.88(14) . . ?
O1 C1 C9 123.60(17) . . ?
O1 C1 C2 122.26(17) . . ?
C9 C1 C2 113.91(16) . . ?
C7 C2 C3 118.76(18) . . ?
C7 C2 C1 120.97(16) . . ?
C3 C2 C1 119.92(17) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.62(19) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.98(19) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.78(19) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 119.56(16) . . ?
C6 C7 N1 120.95(16) . . ?
C2 C7 N1 119.39(15) . . ?
C9 C8 N1 120.19(15) . . ?
C9 C8 C13 123.09(16) . . ?
N1 C8 C13 116.72(15) . . ?
C8 C9 C1 122.92(16) . . ?
C8 C9 C10 118.99(16) . . ?
C1 C9 C10 117.96(16) . . ?
O2 C10 O3D 116.1(6) . . ?
O2 C10 O3 125.8(4) . . ?
O2 C10 C9 125.3(2) . . ?
O3D C10 C9 116.3(6) . . ?
O3 C10 C9 108.3(4) . . ?
C14 C13 C8 123.11(16) . . ?
C14 C13 H13 118.4 . . ?
C8 C13 H13 118.4 . . ?
C13 C14 C15 116.34(16) . . ?
C13 C14 C17 122.12(16) . . ?
C15 C14 C17 121.44(15) . . ?
C16 C15 C14 122.05(16) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 N1 119.41(15) . . ?
C15 C16 C24 119.75(16) . . ?
N1 C16 C24 120.22(15) . . ?
C22 C17 C18 117.19(17) . . ?
C22 C17 C14 121.91(17) . . ?
C18 C17 C14 120.90(16) . . ?
C19 C18 C17 121.53(18) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 117.29(19) . . ?
C21 C20 C23 121.6(2) . . ?
C19 C20 C23 121.1(2) . . ?
C20 C21 C22 122.1(2) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
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 . . ?
C29 C24 C25 119.05(17) . . ?
C29 C24 C16 120.69(16) . . ?
C25 C24 C16 119.97(17) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C10 O3 C11 118.2(6) . . ?
O3 C11 C12 110.8(6) . . ?
O3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 O3D C11D 114.2(9) . . ?
O3D C11D C12D 101.5(10) . . ?
O3D C11D H11C 111.5 . . ?
C12D C11D H11C 111.5 . . ?
O3D C11D H11D 111.5 . . ?
C12D C11D H11D 111.5 . . ?
H11C C11D H11D 109.3 . . ?
C11D C12D H12D 109.5 . . ?
C11D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
C11D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?

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 C1 C2 C7 -176.56(18) . . . . ?
C9 C1 C2 C7 8.8(3) . . . . ?
O1 C1 C2 C3 10.3(3) . . . . ?
C9 C1 C2 C3 -164.34(19) . . . . ?
C7 C2 C3 C4 -4.7(3) . . . . ?
C1 C2 C3 C4 168.5(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C2 -4.4(3) . . . . ?
C5 C6 C7 N1 179.30(18) . . . . ?
C3 C2 C7 C6 7.0(3) . . . . ?
C1 C2 C7 C6 -166.20(18) . . . . ?
C3 C2 C7 N1 -176.65(17) . . . . ?
C1 C2 C7 N1 10.2(3) . . . . ?
C8 N1 C7 C6 152.84(17) . . . . ?
C16 N1 C7 C6 -26.9(3) . . . . ?
C8 N1 C7 C2 -23.5(2) . . . . ?
C16 N1 C7 C2 156.78(16) . . . . ?
C16 N1 C8 C9 -162.94(16) . . . . ?
C7 N1 C8 C9 17.3(2) . . . . ?
C16 N1 C8 C13 17.9(2) . . . . ?
C7 N1 C8 C13 -161.88(15) . . . . ?
N1 C8 C9 C1 2.7(3) . . . . ?
C13 C8 C9 C1 -178.21(17) . . . . ?
N1 C8 C9 C10 178.24(17) . . . . ?
C13 C8 C9 C10 -2.6(3) . . . . ?
O1 C1 C9 C8 170.02(18) . . . . ?
C2 C1 C9 C8 -15.4(3) . . . . ?
O1 C1 C9 C10 -5.6(3) . . . . ?
C2 C1 C9 C10 168.97(18) . . . . ?
C8 C9 C10 O2 -92.1(3) . . . . ?
C1 C9 C10 O2 83.7(3) . . . . ?
C8 C9 C10 O3D 69.6(7) . . . . ?
C1 C9 C10 O3D -114.6(7) . . . . ?
C8 C9 C10 O3 96.2(4) . . . . ?
C1 C9 C10 O3 -87.9(4) . . . . ?
C9 C8 C13 C14 175.99(17) . . . . ?
N1 C8 C13 C14 -4.9(2) . . . . ?
C8 C13 C14 C15 -8.6(3) . . . . ?
C8 C13 C14 C17 175.00(16) . . . . ?
C13 C14 C15 C16 9.6(3) . . . . ?
C17 C14 C15 C16 -173.92(16) . . . . ?
C14 C15 C16 N1 3.1(3) . . . . ?
C14 C15 C16 C24 -167.97(16) . . . . ?
C8 N1 C16 C15 -17.3(2) . . . . ?
C7 N1 C16 C15 162.49(16) . . . . ?
C8 N1 C16 C24 153.75(15) . . . . ?
C7 N1 C16 C24 -26.5(2) . . . . ?
C13 C14 C17 C22 154.33(19) . . . . ?
C15 C14 C17 C22 -21.9(3) . . . . ?
C13 C14 C17 C18 -25.8(3) . . . . ?
C15 C14 C17 C18 157.99(17) . . . . ?
C22 C17 C18 C19 -1.3(3) . . . . ?
C14 C17 C18 C19 178.79(17) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C18 C19 C20 C23 -179.5(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C23 C20 C21 C22 -180.0(2) . . . . ?
C20 C21 C22 C17 -1.4(4) . . . . ?
C18 C17 C22 C21 1.9(3) . . . . ?
C14 C17 C22 C21 -178.2(2) . . . . ?
C15 C16 C24 C29 128.86(19) . . . . ?
N1 C16 C24 C29 -42.1(2) . . . . ?
C15 C16 C24 C25 -44.9(2) . . . . ?
N1 C16 C24 C25 144.16(17) . . . . ?
C29 C24 C25 C26 -0.5(3) . . . . ?
C16 C24 C25 C26 173.35(18) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C26 C27 C28 1.3(4) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C28 C29 C24 -0.3(3) . . . . ?
C25 C24 C29 C28 1.0(3) . . . . ?
C16 C24 C29 C28 -172.81(19) . . . . ?
O2 C10 O3 C11 12.9(9) . . . . ?
C9 C10 O3 C11 -175.6(6) . . . . ?
C10 O3 C11 C12 89.0(15) . . . . ?
O2 C10 O3D C11D -12.9(10) . . . . ?
C9 C10 O3D C11D -176.4(8) . . . . ?
C10 O3D C11D C12D -165(2) . . . . ?

_refine_diff_density_max         0.188
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile and Ethanol (1:1)'
