# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_KB378_0m
_database_code_depnum_ccdc_archive 'CCDC 2349831'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 Br2 N O2'
_chemical_formula_sum            'C23 H21 Br2 N O2'
_chemical_formula_weight         503.23

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'
Br Br -0.2901 2.4595 '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                   8.759(2)
_cell_length_b                   8.907(3)
_cell_length_c                   15.126(5)
_cell_angle_alpha                73.632(7)
_cell_angle_beta                 82.000(11)
_cell_angle_gamma                75.587(7)
_cell_volume                     1093.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5415
_cell_measurement_theta_min      2.405
_cell_measurement_theta_max      22.235

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.724
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_T_max  0.7454
_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      294(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            18857
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4431
_reflns_number_gt                2743
_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-2019/2 (Sheldrick, 2019)'
_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)+(0.0297P)²+1.0853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4431
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Br1 Br 0.71946(7) 0.25497(6) 0.45846(3) 0.0817(2) Uani 1 1 d . . . . .
Br2 Br 0.04723(6) 1.15148(6) 0.67133(4) 0.0845(2) Uani 1 1 d . . . . .
O1 O 0.6974(3) 0.5786(3) 0.82034(15) 0.0430(6) Uani 1 1 d . . . . .
O2 O 0.7510(3) 0.4296(3) 1.00258(18) 0.0544(7) Uani 1 1 d . . . . .
H2O H 0.662(5) 0.469(6) 0.996(3) 0.082 Uiso 1 1 d . U . . .
N1 N 0.5304(4) 0.3214(4) 0.9491(2) 0.0524(8) Uani 1 1 d . . . . .
C1 C 0.6904(4) 0.6727(4) 0.7272(2) 0.0406(8) Uani 1 1 d . . . . .
H1 H 0.778832 0.726955 0.711243 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5370(4) 0.7974(4) 0.7202(2) 0.0387(8) Uani 1 1 d . . . . .
C3 C 0.4086(4) 0.7767(4) 0.7832(3) 0.0490(9) Uani 1 1 d . . . . .
H3 H 0.419680 0.690080 0.835185 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2648(5) 0.8828(5) 0.7699(3) 0.0538(10) Uani 1 1 d . . . . .
H4 H 0.178821 0.867418 0.812376 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2488(4) 1.0118(4) 0.6936(3) 0.0502(10) Uani 1 1 d . . . . .
C6 C 0.3756(5) 1.0383(4) 0.6317(3) 0.0500(9) Uani 1 1 d . . . . .
H6 H 0.364986 1.127522 0.581176 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5185(4) 0.9314(4) 0.6455(2) 0.0465(9) Uani 1 1 d . . . . .
H7 H 0.604838 0.949228 0.603862 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6993(4) 0.5715(4) 0.6602(2) 0.0384(8) Uani 1 1 d . . . . .
C9 C 0.7886(4) 0.5947(4) 0.5770(2) 0.0471(9) Uani 1 1 d . . . . .
H9 H 0.847639 0.673165 0.561720 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7923(4) 0.5045(5) 0.5160(3) 0.0507(10) Uani 1 1 d . . . . .
H10 H 0.851379 0.523596 0.459545 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7083(5) 0.3860(4) 0.5392(3) 0.0495(10) Uani 1 1 d . . . . .
C12 C 0.6174(5) 0.3601(5) 0.6215(3) 0.0540(10) Uani 1 1 d . . . . .
H12 H 0.560155 0.280105 0.637033 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6124(4) 0.4540(4) 0.6807(3) 0.0488(9) Uani 1 1 d . . . . .
H13 H 0.549077 0.438218 0.735800 0.059 Uiso 1 1 calc R U . . .
C14 C 0.8408(4) 0.4613(4) 0.8404(2) 0.0434(9) Uani 1 1 d . . . . .
H14 H 0.866681 0.402262 0.792556 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9742(5) 0.5373(5) 0.8404(3) 0.0626(11) Uani 1 1 d . . . . .
H15 H 0.966156 0.597729 0.882638 0.075 Uiso 1 1 calc R U . . .
C16 C 1.1002(6) 0.5240(6) 0.7852(4) 0.0883(16) Uani 1 1 d . . . . .
H16A H 1.111382 0.464356 0.742249 0.106 Uiso 1 1 calc R U . . .
H16B H 1.179886 0.574185 0.788297 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8045(4) 0.3444(4) 0.9334(2) 0.0453(9) Uani 1 1 d . . . . .
C18 C 0.9552(5) 0.2241(5) 0.9665(3) 0.0628(11) Uani 1 1 d . . . . .
H18A H 1.007160 0.175977 0.917767 0.094 Uiso 1 1 calc R U . . .
H18B H 0.929247 0.142303 1.019122 0.094 Uiso 1 1 calc R U . . .
H18C H 1.024282 0.278198 0.983445 0.094 Uiso 1 1 calc R U . . .
C19 C 0.6788(5) 0.2627(4) 0.9206(2) 0.0461(9) Uani 1 1 d . . . . .
C20 C 0.7158(5) 0.1372(5) 0.8787(3) 0.0604(11) Uani 1 1 d . . . . .
H20 H 0.820295 0.096326 0.860682 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5961(7) 0.0733(5) 0.8639(3) 0.0737(13) Uani 1 1 d . . . . .
H21 H 0.618776 -0.010551 0.835499 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4449(7) 0.1348(6) 0.8915(3) 0.0786(14) Uani 1 1 d . . . . .
H22 H 0.361977 0.094798 0.881778 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4173(5) 0.2565(5) 0.9336(3) 0.0685(12) Uani 1 1 d . . . . .
H23 H 0.313411 0.297006 0.952917 0.082 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
Br1 C11 1.891(4) . ?
Br2 C5 1.901(4) . ?
O1 C1 1.423(4) . ?
O1 C14 1.426(4) . ?
O2 C17 1.423(4) . ?
O2 H2O 0.78(5) . ?
N1 C19 1.334(5) . ?
N1 C23 1.341(5) . ?
C1 C2 1.510(5) . ?
C1 C8 1.518(5) . ?
C1 H1 0.9800 . ?
C2 C3 1.383(5) . ?
C2 C7 1.386(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(5) . ?
C6 C7 1.373(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.378(5) . ?
C8 C13 1.385(5) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.489(5) . ?
C14 C17 1.543(5) . ?
C14 H14 0.9800 . ?
C15 C16 1.290(6) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9300 . ?
C16 H16B 0.9300 . ?
C17 C19 1.523(5) . ?
C17 C18 1.523(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.385(5) . ?
C20 C21 1.381(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

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
C1 O1 C14 115.2(3) . . ?
C17 O2 H2O 107(4) . . ?
C19 N1 C23 117.3(4) . . ?
O1 C1 C2 108.0(3) . . ?
O1 C1 C8 112.0(3) . . ?
C2 C1 C8 109.8(3) . . ?
O1 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
C8 C1 H1 109.0 . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 121.7(3) . . ?
C7 C2 C1 119.9(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 Br2 119.5(3) . . ?
C4 C5 Br2 119.7(3) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 C13 117.8(3) . . ?
C9 C8 C1 122.2(3) . . ?
C13 C8 C1 120.0(3) . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 Br1 120.0(3) . . ?
C12 C11 Br1 119.5(3) . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
O1 C14 C15 111.4(3) . . ?
O1 C14 C17 105.8(3) . . ?
C15 C14 C17 114.0(3) . . ?
O1 C14 H14 108.5 . . ?
C15 C14 H14 108.5 . . ?
C17 C14 H14 108.5 . . ?
C16 C15 C14 123.7(4) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
O2 C17 C19 110.7(3) . . ?
O2 C17 C18 105.6(3) . . ?
C19 C17 C18 112.1(3) . . ?
O2 C17 C14 110.0(3) . . ?
C19 C17 C14 108.3(3) . . ?
C18 C17 C14 110.1(3) . . ?
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 . . ?
N1 C19 C20 121.7(4) . . ?
N1 C19 C17 116.7(3) . . ?
C20 C19 C17 121.6(4) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 118.6(4) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
N1 C23 C22 124.1(4) . . ?
N1 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?

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
C14 O1 C1 C2 -175.8(3) . . . . ?
C14 O1 C1 C8 63.1(3) . . . . ?
O1 C1 C2 C3 -22.7(4) . . . . ?
C8 C1 C2 C3 99.7(4) . . . . ?
O1 C1 C2 C7 162.1(3) . . . . ?
C8 C1 C2 C7 -75.5(4) . . . . ?
C7 C2 C3 C4 2.6(5) . . . . ?
C1 C2 C3 C4 -172.7(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C3 C4 C5 Br2 176.4(3) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
Br2 C5 C6 C7 -176.2(3) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
C3 C2 C7 C6 -2.5(5) . . . . ?
C1 C2 C7 C6 172.9(3) . . . . ?
O1 C1 C8 C9 -138.1(3) . . . . ?
C2 C1 C8 C9 101.9(4) . . . . ?
O1 C1 C8 C13 43.7(4) . . . . ?
C2 C1 C8 C13 -76.3(4) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
C1 C8 C9 C10 -178.4(3) . . . . ?
C8 C9 C10 C11 -1.5(5) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C9 C10 C11 Br1 -177.3(3) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
Br1 C11 C12 C13 178.8(3) . . . . ?
C11 C12 C13 C8 -1.4(6) . . . . ?
C9 C8 C13 C12 1.7(5) . . . . ?
C1 C8 C13 C12 179.9(3) . . . . ?
C1 O1 C14 C15 71.7(4) . . . . ?
C1 O1 C14 C17 -163.8(3) . . . . ?
O1 C14 C15 C16 -119.3(5) . . . . ?
C17 C14 C15 C16 121.0(5) . . . . ?
O1 C14 C17 O2 -57.9(3) . . . . ?
C15 C14 C17 O2 64.9(4) . . . . ?
O1 C14 C17 C19 63.2(3) . . . . ?
C15 C14 C17 C19 -174.0(3) . . . . ?
O1 C14 C17 C18 -173.9(3) . . . . ?
C15 C14 C17 C18 -51.1(4) . . . . ?
C23 N1 C19 C20 -1.5(5) . . . . ?
C23 N1 C19 C17 176.4(3) . . . . ?
O2 C17 C19 N1 21.2(4) . . . . ?
C18 C17 C19 N1 138.8(3) . . . . ?
C14 C17 C19 N1 -99.5(4) . . . . ?
O2 C17 C19 C20 -160.9(3) . . . . ?
C18 C17 C19 C20 -43.2(5) . . . . ?
C14 C17 C19 C20 78.5(4) . . . . ?
N1 C19 C20 C21 1.6(6) . . . . ?
C17 C19 C20 C21 -176.3(4) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
C19 N1 C23 C22 0.4(6) . . . . ?
C21 C22 C23 N1 0.7(7) . . . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.061



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane (1:9)'
####################################################################### 
# 
# 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_KB741_0m
_database_code_depnum_ccdc_archive 'CCDC 2349832'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H26 O3'
_chemical_formula_sum            'C25 H26 O3'
_chemical_formula_weight         374.46

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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.0727(18)
_cell_length_b                   17.381(3)
_cell_length_c                   8.2903(16)
_cell_angle_alpha                90
_cell_angle_beta                 117.903(5)
_cell_angle_gamma                90
_cell_volume                     1028.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.345
_cell_measurement_theta_max      30.516

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_T_max  0.7461
_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            14285
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.907
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4670
_reflns_number_gt                4304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.987

_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-2019/2 (Sheldrick, 2019)'
_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)+(0.0399P)²+0.1090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1921 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4670
_refine_ls_number_parameters     259
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.052
_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 0.62232(18) 0.51621(7) 0.61138(17) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.5182(2) 0.40177(9) 0.75851(18) 0.0238(3) Uani 1 1 d . . . . .
H2O H 0.609(4) 0.4361(17) 0.794(4) 0.037(7) Uiso 1 1 d . . . . .
O3 O 0.3228(2) 0.38517(8) 0.18455(17) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.6602(3) 0.58841(10) 0.5516(2) 0.0159(4) Uani 1 1 d . . . . .
H1 H 0.554264 0.624471 0.526243 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8372(3) 0.62030(11) 0.7080(2) 0.0158(4) Uani 1 1 d . . . . .
C3 C 0.8369(3) 0.69329(11) 0.7772(3) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.725922 0.723464 0.724748 0.023 Uiso 1 1 calc R U . . .
C4 C 0.9982(3) 0.72224(12) 0.9226(3) 0.0237(4) Uani 1 1 d . . . . .
H4 H 0.997472 0.772383 0.967911 0.028 Uiso 1 1 calc R U . . .
C5 C 1.1592(3) 0.67838(13) 1.0014(3) 0.0244(4) Uani 1 1 d . . . . .
H5 H 1.268337 0.697975 1.102368 0.029 Uiso 1 1 calc R U . . .
C6 C 1.1622(3) 0.60564(12) 0.9335(3) 0.0239(4) Uani 1 1 d . . . . .
H6 H 1.273267 0.575550 0.987094 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0012(3) 0.57709(12) 0.7863(3) 0.0200(4) Uani 1 1 d . . . . .
H7 H 1.003468 0.527580 0.738845 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6797(3) 0.57940(11) 0.3791(2) 0.0174(4) Uani 1 1 d . . . . .
C9 C 0.6519(3) 0.64348(12) 0.2664(3) 0.0212(4) Uani 1 1 d . . . . .
H9 H 0.617927 0.691617 0.296585 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6741(3) 0.63663(13) 0.1103(3) 0.0264(5) Uani 1 1 d . . . . .
H10 H 0.655705 0.680232 0.034683 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7227(3) 0.56679(14) 0.0647(3) 0.0275(5) Uani 1 1 d . . . . .
H11 H 0.736224 0.562297 -0.042691 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7517(3) 0.50316(13) 0.1762(3) 0.0248(4) Uani 1 1 d . . . . .
H12 H 0.785261 0.455157 0.144878 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7318(3) 0.50957(12) 0.3336(3) 0.0203(4) Uani 1 1 d . . . . .
H13 H 0.753778 0.466075 0.410380 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4284(3) 0.49167(11) 0.5099(2) 0.0165(4) Uani 1 1 d . . . . .
H14 H 0.386116 0.496022 0.375992 0.020 Uiso 1 1 calc R U . . .
C15 C 0.3068(3) 0.54073(11) 0.5598(3) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.329220 0.540428 0.683001 0.025 Uiso 1 1 calc R U . . .
C16 C 0.1704(3) 0.58431(13) 0.4417(3) 0.0273(5) Uani 1 1 d . . . . .
H16A H 0.145039 0.585662 0.317729 0.033 Uiso 1 1 calc R U . . .
H16B H 0.097303 0.614374 0.480591 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4313(3) 0.40583(11) 0.5624(2) 0.0186(4) Uani 1 1 d . . . . .
C18 C 0.2340(3) 0.37431(12) 0.4964(3) 0.0238(4) Uani 1 1 d . . . . .
H18A H 0.163202 0.379197 0.363402 0.036 Uiso 1 1 calc R U . . .
H18B H 0.170761 0.403489 0.552930 0.036 Uiso 1 1 calc R U . . .
H18C H 0.241004 0.319974 0.530626 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5447(3) 0.35870(11) 0.4909(3) 0.0181(4) Uani 1 1 d . . . . .
C20 C 0.7122(3) 0.32399(11) 0.6132(3) 0.0234(4) Uani 1 1 d . . . . .
H20 H 0.751489 0.327954 0.740258 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8242(3) 0.28375(13) 0.5560(3) 0.0295(5) Uani 1 1 d . . . . .
H21 H 0.937652 0.260506 0.642678 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7680(3) 0.27802(12) 0.3710(3) 0.0287(5) Uani 1 1 d . . . . .
H22 H 0.844241 0.251148 0.330551 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6019(3) 0.31113(12) 0.2448(3) 0.0243(4) Uani 1 1 d . . . . .
H23 H 0.564282 0.306726 0.118092 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4892(3) 0.35096(11) 0.3027(3) 0.0196(4) Uani 1 1 d . . . . .
C25 C 0.2711(3) 0.38430(14) -0.0061(3) 0.0302(5) Uani 1 1 d . . . . .
H25A H 0.260534 0.330950 -0.048065 0.045 Uiso 1 1 calc R U . . .
H25B H 0.367105 0.410996 -0.025733 0.045 Uiso 1 1 calc R U . . .
H25C H 0.150341 0.410365 -0.074851 0.045 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 C1 1.434(2) . ?
O1 C14 1.452(2) . ?
O2 C17 1.440(2) . ?
O2 H2O 0.88(3) . ?
O3 C24 1.373(2) . ?
O3 C25 1.434(2) . ?
C1 C2 1.515(3) . ?
C1 C8 1.518(2) . ?
C1 H1 1.0000 . ?
C2 C7 1.391(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.393(3) . ?
C8 C9 1.403(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.497(3) . ?
C14 C17 1.551(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.318(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 C18 1.524(3) . ?
C17 C19 1.538(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.392(3) . ?
C19 C24 1.414(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C1 O1 C14 113.79(13) . . ?
C17 O2 H2O 103.4(18) . . ?
C24 O3 C25 117.68(16) . . ?
O1 C1 C2 107.02(14) . . ?
O1 C1 C8 111.59(14) . . ?
C2 C1 C8 111.82(15) . . ?
O1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
C8 C1 H1 108.8 . . ?
C7 C2 C3 118.97(17) . . ?
C7 C2 C1 120.81(17) . . ?
C3 C2 C1 120.21(17) . . ?
C4 C3 C2 120.38(18) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.20(19) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.15(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.58(19) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.70(18) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C13 C8 C9 119.05(17) . . ?
C13 C8 C1 121.50(16) . . ?
C9 C8 C1 119.40(17) . . ?
C10 C9 C8 120.10(19) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.39(19) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.93(18) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.37(18) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O1 C14 C15 109.94(15) . . ?
O1 C14 C17 104.43(14) . . ?
C15 C14 C17 113.34(16) . . ?
O1 C14 H14 109.7 . . ?
C15 C14 H14 109.7 . . ?
C17 C14 H14 109.7 . . ?
C16 C15 C14 123.38(19) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
O2 C17 C18 105.19(15) . . ?
O2 C17 C19 110.22(15) . . ?
C18 C17 C19 112.38(16) . . ?
O2 C17 C14 107.42(15) . . ?
C18 C17 C14 111.65(16) . . ?
C19 C17 C14 109.77(15) . . ?
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 . . ?
C20 C19 C24 117.39(17) . . ?
C20 C19 C17 120.07(16) . . ?
C24 C19 C17 122.50(17) . . ?
C21 C20 C19 122.37(19) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.25(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
O3 C24 C23 123.18(17) . . ?
O3 C24 C19 116.39(16) . . ?
C23 C24 C19 120.43(18) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C14 O1 C1 C2 158.58(14) . . . . ?
C14 O1 C1 C8 -78.79(18) . . . . ?
O1 C1 C2 C7 54.8(2) . . . . ?
C8 C1 C2 C7 -67.7(2) . . . . ?
O1 C1 C2 C3 -124.34(18) . . . . ?
C8 C1 C2 C3 113.17(19) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 178.94(18) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C3 C2 C7 C6 1.0(3) . . . . ?
C1 C2 C7 C6 -178.11(18) . . . . ?
C5 C6 C7 C2 -0.7(3) . . . . ?
O1 C1 C8 C13 -24.5(2) . . . . ?
C2 C1 C8 C13 95.3(2) . . . . ?
O1 C1 C8 C9 157.98(16) . . . . ?
C2 C1 C8 C9 -82.2(2) . . . . ?
C13 C8 C9 C10 0.8(3) . . . . ?
C1 C8 C9 C10 178.33(18) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C9 C8 C13 C12 -1.4(3) . . . . ?
C1 C8 C13 C12 -178.93(18) . . . . ?
C1 O1 C14 C15 -71.90(18) . . . . ?
C1 O1 C14 C17 166.19(13) . . . . ?
O1 C14 C15 C16 118.4(2) . . . . ?
C17 C14 C15 C16 -125.1(2) . . . . ?
O1 C14 C17 O2 54.42(17) . . . . ?
C15 C14 C17 O2 -65.2(2) . . . . ?
O1 C14 C17 C18 169.26(14) . . . . ?
C15 C14 C17 C18 49.6(2) . . . . ?
O1 C14 C17 C19 -65.42(17) . . . . ?
C15 C14 C17 C19 174.93(16) . . . . ?
O2 C17 C19 C20 -3.9(2) . . . . ?
C18 C17 C19 C20 -120.92(19) . . . . ?
C14 C17 C19 C20 114.18(19) . . . . ?
O2 C17 C19 C24 178.46(17) . . . . ?
C18 C17 C19 C24 61.5(2) . . . . ?
C14 C17 C19 C24 -63.4(2) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C17 C19 C20 C21 -177.01(19) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C25 O3 C24 C23 -4.7(3) . . . . ?
C25 O3 C24 C19 174.51(17) . . . . ?
C22 C23 C24 O3 179.97(19) . . . . ?
C22 C23 C24 C19 0.7(3) . . . . ?
C20 C19 C24 O3 179.53(17) . . . . ?
C17 C19 C24 O3 -2.8(3) . . . . ?
C20 C19 C24 C23 -1.2(3) . . . . ?
C17 C19 C24 C23 176.47(17) . . . . ?

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.037



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane (1:9)'
####################################################################### 
# 
# 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_KB1077_0m
_database_code_depnum_ccdc_archive 'CCDC 2349833'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 O3'
_chemical_formula_sum            'C26 H34 O3'
_chemical_formula_weight         394.53

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'
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                   12.9997(8)
_cell_length_b                   10.7801(6)
_cell_length_c                   16.7201(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.231(2)
_cell_angle_gamma                90
_cell_volume                     2324.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.839
_cell_measurement_theta_max      28.466

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_T_max  0.7461
_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      294(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            27035
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         27.499
_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             5306
_reflns_number_gt                3734
_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-2019/2 (Sheldrick, 2019)'
_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)+(0.0618P)²+0.5674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5306
_refine_ls_number_parameters     330
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_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 0.44705(11) 0.44192(13) 0.70609(9) 0.0421(3) Uani 1 1 d . . . . .
H1 H 0.417286 0.411935 0.753523 0.050 Uiso 1 1 calc R U . A 1
C2 C 0.4378(4) 0.3387(4) 0.6430(2) 0.0429(11) Uani 0.650(11) 1 d G U P B 1
C3 C 0.5097(4) 0.2427(5) 0.6523(3) 0.0517(10) Uani 0.650(11) 1 d G U P B 1
H3 H 0.566464 0.247594 0.691998 0.062 Uiso 0.650(11) 1 calc R U P B 1
C4 C 0.4967(4) 0.1395(4) 0.6023(3) 0.0637(10) Uani 0.650(11) 1 d G U P B 1
H4 H 0.544810 0.075231 0.608489 0.076 Uiso 0.650(11) 1 calc R U P B 1
C5 C 0.4118(4) 0.1322(4) 0.5429(2) 0.0797(13) Uani 0.650(11) 1 d G U P B 1
H5 H 0.403163 0.063102 0.509448 0.096 Uiso 0.650(11) 1 calc R U P B 1
C6 C 0.3400(4) 0.2282(5) 0.5336(3) 0.0739(13) Uani 0.650(11) 1 d G U P B 1
H6 H 0.283170 0.223334 0.493915 0.089 Uiso 0.650(11) 1 calc R U P B 1
C7 C 0.3529(4) 0.3315(5) 0.5836(3) 0.0562(11) Uani 0.650(11) 1 d G U P B 1
H7 H 0.304822 0.395699 0.577423 0.067 Uiso 0.650(11) 1 calc R U P B 1
C2D C 0.4336(8) 0.3388(8) 0.6452(4) 0.044(2) Uani 0.350(11) 1 d G U P B 2
C3D C 0.5133(6) 0.2586(10) 0.6316(6) 0.0506(16) Uani 0.350(11) 1 d G U P B 2
H3D H 0.579481 0.270086 0.658930 0.061 Uiso 0.350(11) 1 calc R U P B 2
C4D C 0.4942(7) 0.1612(9) 0.5773(6) 0.0701(19) Uani 0.350(11) 1 d G U P B 2
H4D H 0.547512 0.107550 0.568262 0.084 Uiso 0.350(11) 1 calc R U P B 2
C5D C 0.3952(8) 0.1440(9) 0.5365(5) 0.0800(19) Uani 0.350(11) 1 d G U P B 2
H5D H 0.382434 0.078842 0.500162 0.096 Uiso 0.350(11) 1 calc R U P B 2
C6D C 0.3155(7) 0.2242(11) 0.5500(6) 0.077(2) Uani 0.350(11) 1 d G U P B 2
H6D H 0.249323 0.212670 0.522729 0.092 Uiso 0.350(11) 1 calc R U P B 2
C7D C 0.3346(7) 0.3216(10) 0.6044(6) 0.0581(18) Uani 0.350(11) 1 d G U P B 2
H7D H 0.281290 0.375207 0.613398 0.070 Uiso 0.350(11) 1 calc R U P B 2
C8 C 0.3908(5) 0.5646(5) 0.6771(4) 0.0492(10) Uani 0.650(11) 1 d G U P B 1
C9 C 0.4298(4) 0.6328(6) 0.6171(4) 0.0593(10) Uani 0.650(11) 1 d G U P B 1
H9 H 0.485539 0.602507 0.593148 0.071 Uiso 0.650(11) 1 calc R U P B 1
C10 C 0.3854(4) 0.7462(5) 0.5928(3) 0.0703(11) Uani 0.650(11) 1 d G U P B 1
H10 H 0.411521 0.791773 0.552696 0.084 Uiso 0.650(11) 1 calc R U P B 1
C11 C 0.3021(4) 0.7914(4) 0.6286(3) 0.0772(14) Uani 0.650(11) 1 d G U P B 1
H11 H 0.272430 0.867231 0.612409 0.093 Uiso 0.650(11) 1 calc R U P B 1
C12 C 0.2631(3) 0.7232(4) 0.6886(4) 0.0746(13) Uani 0.650(11) 1 d G U P B 1
H12 H 0.207355 0.753424 0.712574 0.090 Uiso 0.650(11) 1 calc R U P B 1
C13 C 0.3075(4) 0.6098(5) 0.7129(4) 0.0624(10) Uani 0.650(11) 1 d G U P B 1
H13 H 0.281371 0.564157 0.753028 0.075 Uiso 0.650(11) 1 calc R U P B 1
C9D C 0.3900(9) 0.5548(10) 0.6851(8) 0.0513(17) Uani 0.350(11) 1 d G U P B 2
C8D C 0.4093(8) 0.6332(11) 0.6227(7) 0.0585(16) Uani 0.350(11) 1 d G U P B 2
H8D H 0.461279 0.613842 0.591237 0.070 Uiso 0.350(11) 1 calc R U P B 2
C10D C 0.3510(8) 0.7405(9) 0.6072(6) 0.0697(17) Uani 0.350(11) 1 d G U P B 2
H10D H 0.363876 0.793018 0.565475 0.084 Uiso 0.350(11) 1 calc R U P B 2
C11D C 0.2733(7) 0.7695(8) 0.6542(6) 0.072(2) Uani 0.350(11) 1 d G U P B 2
H11D H 0.234283 0.841286 0.643860 0.087 Uiso 0.350(11) 1 calc R U P B 2
C12D C 0.2540(6) 0.6910(9) 0.7166(6) 0.0784(19) Uani 0.350(11) 1 d G U P B 2
H12D H 0.202091 0.710378 0.748007 0.094 Uiso 0.350(11) 1 calc R U P B 2
C13D C 0.3124(9) 0.5837(9) 0.7320(7) 0.0678(17) Uani 0.350(11) 1 d G U P B 2
H13D H 0.299493 0.531201 0.773770 0.081 Uiso 0.350(11) 1 calc R U P B 2
C14 C 0.57569(11) 0.51656(13) 0.81001(8) 0.0402(3) Uani 1 1 d . . . . .
H14 H 0.518163 0.570666 0.820195 0.048 Uiso 1 1 calc R U . . .
C15 C 0.58250(16) 0.41049(16) 0.86829(10) 0.0613(5) Uani 1 1 d . . . . .
H15 H 0.637250 0.355053 0.867932 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5165(2) 0.3911(2) 0.91941(12) 0.0968(8) Uani 1 1 d . . . . .
H16A H 0.460936 0.444893 0.921227 0.116 Uiso 1 1 calc R U . . .
H16B H 0.524962 0.323423 0.954124 0.116 Uiso 1 1 calc R U . . .
C17 C 0.67529(10) 0.59399(13) 0.81459(8) 0.0398(3) Uani 1 1 d . . . . .
C18 C 0.66447(11) 0.69939(13) 0.75319(8) 0.0406(3) Uani 1 1 d . . . . .
H18A H 0.732073 0.736465 0.751137 0.049 Uiso 1 1 calc R U . . .
H18B H 0.641132 0.665366 0.700310 0.049 Uiso 1 1 calc R U . . .
C19 C 0.58890(11) 0.80035(13) 0.77215(8) 0.0410(3) Uani 1 1 d . . . . .
H19A H 0.519465 0.765903 0.767463 0.049 Uiso 1 1 calc R U . . .
H19B H 0.588949 0.866401 0.732759 0.049 Uiso 1 1 calc R U . . .
C20 C 0.61631(11) 0.85450(13) 0.85664(9) 0.0425(3) Uani 1 1 d . . . . .
C21 C 0.62768(12) 0.74902(14) 0.91827(8) 0.0456(4) Uani 1 1 d . . . . .
H21A H 0.651466 0.783049 0.971075 0.055 Uiso 1 1 calc R U . . .
H21B H 0.560221 0.711757 0.920687 0.055 Uiso 1 1 calc R U . . .
C22 C 0.70294(12) 0.64893(14) 0.89865(9) 0.0463(4) Uani 1 1 d . . . . .
H22A H 0.703803 0.583024 0.938221 0.056 Uiso 1 1 calc R U . . .
H22B H 0.772151 0.683911 0.902767 0.056 Uiso 1 1 calc R U . . .
C23 C 0.76854(16) 0.9671(2) 0.92278(11) 0.0729(6) Uani 1 1 d . . . . .
H23A H 0.837320 0.990546 0.913562 0.109 Uiso 1 1 calc R U . . .
H23B H 0.772421 0.908664 0.966356 0.109 Uiso 1 1 calc R U . . .
H23C H 0.731209 1.039406 0.936345 0.109 Uiso 1 1 calc R U . . .
C24 C 0.53812(14) 0.95313(16) 0.87821(11) 0.0591(4) Uani 1 1 d . . . . .
H24 H 0.564544 0.984999 0.931767 0.071 Uiso 1 1 calc R U . . .
C25 C 0.42994(15) 0.9032(2) 0.88375(14) 0.0772(6) Uani 1 1 d . . . . .
H25A H 0.401755 0.869158 0.832580 0.116 Uiso 1 1 calc R U . . .
H25B H 0.386220 0.969251 0.898012 0.116 Uiso 1 1 calc R U . . .
H25C H 0.433488 0.839494 0.924150 0.116 Uiso 1 1 calc R U . . .
C26 C 0.5309(2) 1.06345(19) 0.82071(18) 0.0976(8) Uani 1 1 d . . . . .
H26A H 0.496576 1.038445 0.769024 0.146 Uiso 1 1 calc R U . . .
H26B H 0.599402 1.092486 0.814957 0.146 Uiso 1 1 calc R U . . .
H26C H 0.492209 1.128879 0.841944 0.146 Uiso 1 1 calc R U . . .
O1 O 0.55477(7) 0.46679(9) 0.72939(5) 0.0409(3) Uani 1 1 d . . . . .
O2 O 0.75996(8) 0.51468(11) 0.80238(8) 0.0557(3) Uani 1 1 d . . . . .
H2O H 0.7517(18) 0.489(2) 0.7512(15) 0.093(8) Uiso 1 1 d . . . . .
O3 O 0.71648(8) 0.91234(10) 0.85216(6) 0.0500(3) Uani 1 1 d . . . . .


_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 O1 1.4308(16) . ?
C1 C9D 1.445(7) . ?
C1 C2D 1.504(8) . ?
C1 C2 1.527(4) . ?
C1 C8 1.558(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C2D C3D 1.3900 . ?
C2D C7D 1.3900 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9300 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9300 . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9300 . ?
C6D C7D 1.3900 . ?
C6D H6D 0.9300 . ?
C7D H7D 0.9300 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C9D C8D 1.3900 . ?
C9D C13D 1.3900 . ?
C8D C10D 1.3900 . ?
C8D H8D 0.9300 . ?
C10D C11D 1.3900 . ?
C10D H10D 0.9300 . ?
C11D C12D 1.3900 . ?
C11D H11D 0.9300 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9300 . ?
C13D H13D 0.9300 . ?
C14 O1 1.4445(16) . ?
C14 C15 1.498(2) . ?
C14 C17 1.5343(19) . ?
C14 H14 0.9800 . ?
C15 C16 1.302(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9300 . ?
C16 H16B 0.9300 . ?
C17 O2 1.4286(17) . ?
C17 C22 1.5258(19) . ?
C17 C18 1.526(2) . ?
C18 C19 1.526(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.5287(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O3 1.4542(17) . ?
C20 C21 1.529(2) . ?
C20 C24 1.545(2) . ?
C21 C22 1.520(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O3 1.4141(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.520(3) . ?
C24 C26 1.525(3) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O2 H2O 0.89(3) . ?

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
O1 C1 C9D 111.3(6) . . ?
O1 C1 C2D 110.5(4) . . ?
C9D C1 C2D 116.4(7) . . ?
O1 C1 C2 108.3(2) . . ?
O1 C1 C8 109.3(3) . . ?
C2 C1 C8 114.2(4) . . ?
O1 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
C8 C1 H1 108.3 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.1(3) . . ?
C7 C2 C1 121.4(3) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C3D C2D C7D 120.0 . . ?
C3D C2D C1 123.0(6) . . ?
C7D C2D C1 116.9(6) . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C7D C6D C5D 120.0 . . ?
C7D C6D H6D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C6D C7D C2D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C2D C7D H7D 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C1 118.3(3) . . ?
C13 C8 C1 121.6(3) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C8D C9D C13D 120.0 . . ?
C8D C9D C1 124.0(7) . . ?
C13D C9D C1 116.0(7) . . ?
C10D C8D C9D 120.0 . . ?
C10D C8D H8D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C11D C10D C8D 120.0 . . ?
C11D C10D H10D 120.0 . . ?
C8D C10D H10D 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C10D C11D H11D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C13D C12D C11D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C12D C13D C9D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C9D C13D H13D 120.0 . . ?
O1 C14 C15 108.20(12) . . ?
O1 C14 C17 107.89(11) . . ?
C15 C14 C17 113.73(12) . . ?
O1 C14 H14 109.0 . . ?
C15 C14 H14 109.0 . . ?
C17 C14 H14 109.0 . . ?
C16 C15 C14 124.1(2) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
O2 C17 C22 105.52(11) . . ?
O2 C17 C18 110.91(12) . . ?
C22 C17 C18 108.77(12) . . ?
O2 C17 C14 109.14(11) . . ?
C22 C17 C14 110.90(12) . . ?
C18 C17 C14 111.45(11) . . ?
C19 C18 C17 113.49(11) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 112.52(12) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O3 C20 C19 102.84(11) . . ?
O3 C20 C21 110.02(12) . . ?
C19 C20 C21 109.29(11) . . ?
O3 C20 C24 109.68(12) . . ?
C19 C20 C24 113.26(13) . . ?
C21 C20 C24 111.41(12) . . ?
C22 C21 C20 113.12(12) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C17 113.02(12) . . ?
C21 C22 H22A 109.0 . . ?
C17 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C17 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 109.33(17) . . ?
C25 C24 C20 114.30(14) . . ?
C26 C24 C20 112.31(15) . . ?
C25 C24 H24 106.8 . . ?
C26 C24 H24 106.8 . . ?
C20 C24 H24 106.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 O1 C14 112.74(10) . . ?
C17 O2 H2O 108.6(15) . . ?
C23 O3 C20 118.27(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
O1 C1 C2 C3 38.0(3) . . . . ?
C8 C1 C2 C3 160.0(3) . . . . ?
O1 C1 C2 C7 -150.2(3) . . . . ?
C8 C1 C2 C7 -28.1(4) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 172.0(4) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -171.7(4) . . . . ?
O1 C1 C2D C3D 16.4(7) . . . . ?
C9D C1 C2D C3D 144.6(7) . . . . ?
O1 C1 C2D C7D -166.9(5) . . . . ?
C9D C1 C2D C7D -38.7(8) . . . . ?
C7D C2D C3D C4D 0.0 . . . . ?
C1 C2D C3D C4D 176.7(7) . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C7D 0.0 . . . . ?
C5D C6D C7D C2D 0.0 . . . . ?
C3D C2D C7D C6D 0.0 . . . . ?
C1 C2D C7D C6D -176.9(7) . . . . ?
O1 C1 C8 C9 53.7(4) . . . . ?
C2 C1 C8 C9 -67.8(4) . . . . ?
O1 C1 C8 C13 -122.6(3) . . . . ?
C2 C1 C8 C13 115.9(4) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C1 C8 C9 C10 -176.3(6) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C1 C8 C13 C12 176.2(6) . . . . ?
O1 C1 C9D C8D 60.9(8) . . . . ?
C2D C1 C9D C8D -66.9(9) . . . . ?
O1 C1 C9D C13D -118.6(5) . . . . ?
C2D C1 C9D C13D 113.6(7) . . . . ?
C13D C9D C8D C10D 0.0 . . . . ?
C1 C9D C8D C10D -179.5(12) . . . . ?
C9D C8D C10D C11D 0.0 . . . . ?
C8D C10D C11D C12D 0.0 . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C11D C12D C13D C9D 0.0 . . . . ?
C8D C9D C13D C12D 0.0 . . . . ?
C1 C9D C13D C12D 179.5(11) . . . . ?
O1 C14 C15 C16 -113.67(19) . . . . ?
C17 C14 C15 C16 126.47(19) . . . . ?
O1 C14 C17 O2 -63.69(14) . . . . ?
C15 C14 C17 O2 56.34(16) . . . . ?
O1 C14 C17 C22 -179.51(11) . . . . ?
C15 C14 C17 C22 -59.48(16) . . . . ?
O1 C14 C17 C18 59.15(14) . . . . ?
C15 C14 C17 C18 179.18(13) . . . . ?
O2 C17 C18 C19 -169.38(11) . . . . ?
C22 C17 C18 C19 -53.77(15) . . . . ?
C14 C17 C18 C19 68.79(14) . . . . ?
C17 C18 C19 C20 55.40(15) . . . . ?
C18 C19 C20 O3 64.05(14) . . . . ?
C18 C19 C20 C21 -52.81(15) . . . . ?
C18 C19 C20 C24 -177.66(12) . . . . ?
O3 C20 C21 C22 -58.92(15) . . . . ?
C19 C20 C21 C22 53.29(15) . . . . ?
C24 C20 C21 C22 179.22(12) . . . . ?
C20 C21 C22 C17 -55.68(16) . . . . ?
O2 C17 C22 C21 172.70(12) . . . . ?
C18 C17 C22 C21 53.65(16) . . . . ?
C14 C17 C22 C21 -69.25(16) . . . . ?
O3 C20 C24 C25 179.43(15) . . . . ?
C19 C20 C24 C25 65.18(19) . . . . ?
C21 C20 C24 C25 -58.51(19) . . . . ?
O3 C20 C24 C26 54.13(19) . . . . ?
C19 C20 C24 C26 -60.12(19) . . . . ?
C21 C20 C24 C26 176.19(16) . . . . ?
C9D C1 O1 C14 76.9(6) . . . . ?
C2D C1 O1 C14 -152.2(4) . . . . ?
C2 C1 O1 C14 -153.4(2) . . . . ?
C8 C1 O1 C14 81.6(3) . . . . ?
C15 C14 O1 C1 82.73(15) . . . . ?
C17 C14 O1 C1 -153.82(11) . . . . ?
C19 C20 O3 C23 -176.66(14) . . . . ?
C21 C20 O3 C23 -60.33(18) . . . . ?
C24 C20 O3 C23 62.56(18) . . . . ?

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.031



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane (1:9)'
