# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_kb1649_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2428998'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
1,1'-(4,9-diphenyl-5-(5-phenylisoxazol-3-yl)-2,3-dihydro-1H-cyclopenta[b]naphthalene-2,2-diyl)bis(ethan-1-one)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H29 N O3'
_chemical_formula_sum            'C38 H29 N O3'
_chemical_formula_weight         547.62

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                   6.4891(6)
_cell_length_b                   15.3488(14)
_cell_length_c                   16.4646(14)
_cell_angle_alpha                96.394(3)
_cell_angle_beta                 100.990(3)
_cell_angle_gamma                95.099(3)
_cell_volume                     1589.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6750
_cell_measurement_theta_min      2.5425
_cell_measurement_theta_max      27.280

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6457
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C7 HPAD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40871
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7969
_reflns_number_gt                4478
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)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         7969
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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 0.9025(2) 0.08536(8) 0.22806(8) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.6277(2) 0.59302(9) 0.46827(8) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.0923(2) 0.65984(9) 0.32722(8) 0.0263(3) Uani 1 1 d . . . . .
N1 N 1.0016(3) 0.16938(10) 0.22139(10) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.6324(3) -0.07698(13) 0.20148(12) 0.0255(5) Uani 1 1 d . . . . .
H1 H 0.762887 -0.080802 0.183946 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5117(3) -0.15304(13) 0.21091(12) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.559580 -0.208976 0.199538 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3225(3) -0.14788(13) 0.23673(12) 0.0260(5) Uani 1 1 d . . . . .
H3 H 0.242036 -0.199905 0.244680 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2508(3) -0.06664(14) 0.25093(13) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.118896 -0.063319 0.267456 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3679(3) 0.01001(13) 0.24148(12) 0.0254(5) Uani 1 1 d . . . . .
H5 H 0.316306 0.065455 0.251096 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5613(3) 0.00547(12) 0.21787(11) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.6889(3) 0.08715(13) 0.21091(11) 0.0206(4) Uani 1 1 d . . . . .
C8 C 0.6460(3) 0.16792(12) 0.19293(11) 0.0199(4) Uani 1 1 d . . . . .
H8 H 0.510633 0.187461 0.177965 0.024 Uiso 1 1 calc R U . . .
C9 C 0.8454(3) 0.21766(12) 0.20104(11) 0.0188(4) Uani 1 1 d . . . . .
C10 C 0.8966(3) 0.30830(12) 0.18164(11) 0.0180(4) Uani 1 1 d . . . . .
C11 C 1.0410(3) 0.31672(13) 0.13053(11) 0.0205(4) Uani 1 1 d . . . . .
H11 H 1.117956 0.268630 0.118780 0.025 Uiso 1 1 calc R U . . .
C12 C 1.0769(3) 0.39457(12) 0.09548(11) 0.0203(4) Uani 1 1 d . . . . .
H12 H 1.184011 0.400709 0.063782 0.024 Uiso 1 1 calc R U . . .
C13 C 0.9559(3) 0.46131(12) 0.10752(11) 0.0191(4) Uani 1 1 d . . . . .
H13 H 0.970758 0.511589 0.079404 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8083(3) 0.45758(12) 0.16102(11) 0.0166(4) Uani 1 1 d . . . . .
C15 C 0.7874(3) 0.38196(12) 0.20470(10) 0.0158(4) Uani 1 1 d . . . . .
C16 C 0.6575(3) 0.38384(12) 0.26695(11) 0.0171(4) Uani 1 1 d . . . . .
C17 C 0.5402(3) 0.45399(12) 0.27497(11) 0.0160(4) Uani 1 1 d . . . . .
C18 C 0.5482(3) 0.52366(12) 0.22624(11) 0.0165(4) Uani 1 1 d . . . . .
C19 C 0.6800(3) 0.52776(12) 0.17072(10) 0.0165(4) Uani 1 1 d . . . . .
C20 C 0.3959(3) 0.47179(12) 0.33549(11) 0.0184(4) Uani 1 1 d . . . . .
H20A H 0.457670 0.457409 0.391508 0.022 Uiso 1 1 calc R U . . .
H20B H 0.255473 0.437313 0.315416 0.022 Uiso 1 1 calc R U . . .
C21 C 0.3800(3) 0.57193(12) 0.33719(11) 0.0168(4) Uani 1 1 d . . . . .
C22 C 0.4046(3) 0.59024(12) 0.24898(11) 0.0184(4) Uani 1 1 d . . . . .
H22A H 0.266566 0.580730 0.209485 0.022 Uiso 1 1 calc R U . . .
H22B H 0.469686 0.651259 0.249843 0.022 Uiso 1 1 calc R U . . .
C23 C 0.5562(3) 0.62542(13) 0.40646(11) 0.0190(4) Uani 1 1 d . . . . .
C24 C 0.6294(3) 0.71779(13) 0.39531(12) 0.0250(5) Uani 1 1 d . . . . .
H24A H 0.734729 0.716601 0.359836 0.038 Uiso 1 1 calc R U . . .
H24B H 0.692762 0.751369 0.449893 0.038 Uiso 1 1 calc R U . . .
H24C H 0.508721 0.745887 0.368913 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1755(3) 0.60073(12) 0.35967(11) 0.0191(4) Uani 1 1 d . . . . .
C26 C 0.0889(3) 0.55522(13) 0.42359(12) 0.0247(5) Uani 1 1 d . . . . .
H26A H -0.001846 0.501431 0.396267 0.037 Uiso 1 1 calc R U . . .
H26B H 0.006006 0.594598 0.451779 0.037 Uiso 1 1 calc R U . . .
H26C H 0.205663 0.539754 0.464672 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6557(3) 0.31763(12) 0.32637(11) 0.0180(4) Uani 1 1 d . . . . .
C28 C 0.8421(3) 0.29929(12) 0.37625(11) 0.0221(4) Uani 1 1 d . . . . .
H28 H 0.974038 0.328517 0.371773 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8352(3) 0.23855(14) 0.43227(12) 0.0295(5) Uani 1 1 d . . . . .
H29 H 0.962852 0.225919 0.465476 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6440(4) 0.19604(14) 0.44038(13) 0.0322(5) Uani 1 1 d . . . . .
H30 H 0.640511 0.154434 0.478842 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4590(3) 0.21459(13) 0.39223(12) 0.0266(5) Uani 1 1 d . . . . .
H31 H 0.327436 0.185864 0.397659 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4645(3) 0.27498(12) 0.33595(11) 0.0202(4) Uani 1 1 d . . . . .
H32 H 0.335947 0.287585 0.303341 0.024 Uiso 1 1 calc R U . . .
C33 C 0.6798(3) 0.60344(12) 0.12076(11) 0.0169(4) Uani 1 1 d . . . . .
C34 C 0.4973(3) 0.61200(12) 0.06305(11) 0.0211(4) Uani 1 1 d . . . . .
H34 H 0.379336 0.568297 0.054443 0.025 Uiso 1 1 calc R U . . .
C35 C 0.4854(3) 0.68330(13) 0.01804(11) 0.0225(4) Uani 1 1 d . . . . .
H35 H 0.359259 0.688770 -0.020292 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6579(3) 0.74632(13) 0.02924(11) 0.0224(4) Uani 1 1 d . . . . .
H36 H 0.650629 0.795114 -0.001581 0.027 Uiso 1 1 calc R U . . .
C37 C 0.8420(3) 0.73825(12) 0.08564(11) 0.0215(4) Uani 1 1 d . . . . .
H37 H 0.961442 0.780983 0.092694 0.026 Uiso 1 1 calc R U . . .
C38 C 0.8510(3) 0.66804(12) 0.13136(11) 0.0192(4) Uani 1 1 d . . . . .
H38 H 0.976198 0.663719 0.170724 0.023 Uiso 1 1 calc R U . . .


_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 C7 1.364(2) . ?
O1 N1 1.4142(19) . ?
O2 C23 1.213(2) . ?
O3 C25 1.218(2) . ?
N1 C9 1.322(2) . ?
C1 C2 1.387(3) . ?
C1 C6 1.401(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(3) . ?
C7 C8 1.347(2) . ?
C8 C9 1.418(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.485(3) . ?
C10 C11 1.380(3) . ?
C10 C15 1.440(2) . ?
C11 C12 1.404(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(3) . ?
C13 H13 0.9500 . ?
C14 C19 1.432(2) . ?
C14 C15 1.441(2) . ?
C15 C16 1.445(3) . ?
C16 C17 1.382(2) . ?
C16 C27 1.488(2) . ?
C17 C18 1.410(2) . ?
C17 C20 1.512(2) . ?
C18 C19 1.368(3) . ?
C18 C22 1.507(2) . ?
C19 C33 1.496(2) . ?
C20 C21 1.547(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.533(3) . ?
C21 C22 1.544(2) . ?
C21 C23 1.552(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.497(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.494(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.395(3) . ?
C27 C28 1.396(2) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.393(3) . ?
C33 C34 1.396(2) . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

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
C7 O1 N1 108.79(14) . . ?
C9 N1 O1 105.24(15) . . ?
C2 C1 C6 119.8(2) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C3 C2 C1 120.34(19) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.58(19) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.64(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.50(18) . . ?
C5 C6 C7 119.52(17) . . ?
C1 C6 C7 120.97(18) . . ?
C8 C7 O1 109.18(17) . . ?
C8 C7 C6 134.90(18) . . ?
O1 C7 C6 115.89(16) . . ?
C7 C8 C9 105.47(16) . . ?
C7 C8 H8 127.3 . . ?
C9 C8 H8 127.3 . . ?
N1 C9 C8 111.31(17) . . ?
N1 C9 C10 118.69(17) . . ?
C8 C9 C10 129.63(17) . . ?
C11 C10 C15 120.34(17) . . ?
C11 C10 C9 115.59(17) . . ?
C15 C10 C9 123.64(17) . . ?
C10 C11 C12 121.65(18) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 119.17(18) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.72(17) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C19 120.34(16) . . ?
C13 C14 C15 119.31(16) . . ?
C19 C14 C15 120.34(17) . . ?
C10 C15 C14 116.83(17) . . ?
C10 C15 C16 124.36(16) . . ?
C14 C15 C16 118.80(16) . . ?
C17 C16 C15 118.01(16) . . ?
C17 C16 C27 118.58(17) . . ?
C15 C16 C27 123.28(16) . . ?
C16 C17 C18 122.13(17) . . ?
C16 C17 C20 128.21(16) . . ?
C18 C17 C20 109.62(15) . . ?
C19 C18 C17 121.85(17) . . ?
C19 C18 C22 128.00(16) . . ?
C17 C18 C22 110.06(16) . . ?
C18 C19 C14 118.33(16) . . ?
C18 C19 C33 119.04(16) . . ?
C14 C19 C33 122.60(16) . . ?
C17 C20 C21 103.04(14) . . ?
C17 C20 H20A 111.2 . . ?
C21 C20 H20A 111.2 . . ?
C17 C20 H20B 111.2 . . ?
C21 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C25 C21 C22 112.78(14) . . ?
C25 C21 C20 113.91(15) . . ?
C22 C21 C20 103.90(14) . . ?
C25 C21 C23 103.69(14) . . ?
C22 C21 C23 112.17(15) . . ?
C20 C21 C23 110.63(14) . . ?
C18 C22 C21 102.72(14) . . ?
C18 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
C18 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
O2 C23 C24 121.76(17) . . ?
O2 C23 C21 120.17(17) . . ?
C24 C23 C21 118.04(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C26 122.51(18) . . ?
O3 C25 C21 120.20(17) . . ?
C26 C25 C21 117.27(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 118.36(17) . . ?
C32 C27 C16 120.15(16) . . ?
C28 C27 C16 121.44(17) . . ?
C29 C28 C27 120.16(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.74(19) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.51(19) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 121.06(18) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C38 C33 C34 118.14(17) . . ?
C38 C33 C19 123.00(16) . . ?
C34 C33 C19 118.82(16) . . ?
C35 C34 C33 121.10(18) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 119.71(18) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 119.98(18) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.90(18) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 121.14(17) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?

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
C7 O1 N1 C9 0.21(19) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C4 C5 C6 C7 -177.74(17) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C6 C7 178.09(17) . . . . ?
N1 O1 C7 C8 0.5(2) . . . . ?
N1 O1 C7 C6 -177.99(15) . . . . ?
C5 C6 C7 C8 -28.8(3) . . . . ?
C1 C6 C7 C8 151.5(2) . . . . ?
C5 C6 C7 O1 149.11(17) . . . . ?
C1 C6 C7 O1 -30.5(2) . . . . ?
O1 C7 C8 C9 -0.9(2) . . . . ?
C6 C7 C8 C9 177.1(2) . . . . ?
O1 N1 C9 C8 -0.8(2) . . . . ?
O1 N1 C9 C10 -174.52(15) . . . . ?
C7 C8 C9 N1 1.1(2) . . . . ?
C7 C8 C9 C10 173.95(18) . . . . ?
N1 C9 C10 C11 44.6(2) . . . . ?
C8 C9 C10 C11 -127.8(2) . . . . ?
N1 C9 C10 C15 -142.96(18) . . . . ?
C8 C9 C10 C15 44.6(3) . . . . ?
C15 C10 C11 C12 -3.9(3) . . . . ?
C9 C10 C11 C12 168.85(16) . . . . ?
C10 C11 C12 C13 -4.6(3) . . . . ?
C11 C12 C13 C14 6.1(3) . . . . ?
C12 C13 C14 C19 -178.46(16) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C11 C10 C15 C14 10.4(2) . . . . ?
C9 C10 C15 C14 -161.69(16) . . . . ?
C11 C10 C15 C16 -170.65(17) . . . . ?
C9 C10 C15 C16 17.2(3) . . . . ?
C13 C14 C15 C10 -8.9(2) . . . . ?
C19 C14 C15 C10 170.39(16) . . . . ?
C13 C14 C15 C16 172.09(16) . . . . ?
C19 C14 C15 C16 -8.6(2) . . . . ?
C10 C15 C16 C17 -171.67(17) . . . . ?
C14 C15 C16 C17 7.2(2) . . . . ?
C10 C15 C16 C27 12.7(3) . . . . ?
C14 C15 C16 C27 -168.39(16) . . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
C27 C16 C17 C18 174.17(16) . . . . ?
C15 C16 C17 C20 -179.06(16) . . . . ?
C27 C16 C17 C20 -3.2(3) . . . . ?
C16 C17 C18 C19 -3.0(3) . . . . ?
C20 C17 C18 C19 174.88(16) . . . . ?
C16 C17 C18 C22 -179.84(16) . . . . ?
C20 C17 C18 C22 -2.0(2) . . . . ?
C17 C18 C19 C14 1.7(3) . . . . ?
C22 C18 C19 C14 177.95(17) . . . . ?
C17 C18 C19 C33 179.77(16) . . . . ?
C22 C18 C19 C33 -3.9(3) . . . . ?
C13 C14 C19 C18 -176.56(16) . . . . ?
C15 C14 C19 C18 4.1(3) . . . . ?
C13 C14 C19 C33 5.4(3) . . . . ?
C15 C14 C19 C33 -173.91(16) . . . . ?
C16 C17 C20 C21 159.54(18) . . . . ?
C18 C17 C20 C21 -18.13(19) . . . . ?
C17 C20 C21 C25 153.54(14) . . . . ?
C17 C20 C21 C22 30.44(17) . . . . ?
C17 C20 C21 C23 -90.13(17) . . . . ?
C19 C18 C22 C21 -155.36(18) . . . . ?
C17 C18 C22 C21 21.28(19) . . . . ?
C25 C21 C22 C18 -155.33(15) . . . . ?
C20 C21 C22 C18 -31.49(18) . . . . ?
C23 C21 C22 C18 88.03(17) . . . . ?
C25 C21 C23 O2 94.37(19) . . . . ?
C22 C21 C23 O2 -143.65(17) . . . . ?
C20 C21 C23 O2 -28.1(2) . . . . ?
C25 C21 C23 C24 -84.08(19) . . . . ?
C22 C21 C23 C24 37.9(2) . . . . ?
C20 C21 C23 C24 153.41(16) . . . . ?
C22 C21 C25 O3 -26.5(2) . . . . ?
C20 C21 C25 O3 -144.58(17) . . . . ?
C23 C21 C25 O3 95.11(19) . . . . ?
C22 C21 C25 C26 155.11(16) . . . . ?
C20 C21 C25 C26 37.0(2) . . . . ?
C23 C21 C25 C26 -83.32(19) . . . . ?
C17 C16 C27 C32 54.8(2) . . . . ?
C15 C16 C27 C32 -129.60(19) . . . . ?
C17 C16 C27 C28 -122.4(2) . . . . ?
C15 C16 C27 C28 53.2(3) . . . . ?
C32 C27 C28 C29 1.4(3) . . . . ?
C16 C27 C28 C29 178.70(17) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C31 C32 C27 0.4(3) . . . . ?
C28 C27 C32 C31 -1.3(3) . . . . ?
C16 C27 C32 C31 -178.58(17) . . . . ?
C18 C19 C33 C38 112.4(2) . . . . ?
C14 C19 C33 C38 -69.6(2) . . . . ?
C18 C19 C33 C34 -65.0(2) . . . . ?
C14 C19 C33 C34 113.0(2) . . . . ?
C38 C33 C34 C35 -0.7(3) . . . . ?
C19 C33 C34 C35 176.87(17) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C36 C37 C38 C33 1.5(3) . . . . ?
C34 C33 C38 C37 -0.6(3) . . . . ?
C19 C33 C38 C37 -178.06(17) . . . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.058



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran'
