# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_KB231_0m
_database_code_depnum_ccdc_archive 'CCDC 2344358'
loop_
_audit_author_name
_audit_author_address
'Balasubramanian Sridhar'
;Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 O2'
_chemical_formula_sum            'C23 H18 O2'
_chemical_formula_weight         326.37

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.843(8)
_cell_length_b                   13.341(7)
_cell_length_c                   16.884(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.018(17)
_cell_angle_gamma                90
_cell_volume                     3409(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5519
_cell_measurement_theta_min      2.744
_cell_measurement_theta_max      28.986

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4444
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29333
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.345
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5915
_reflns_number_gt                3744
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.4800P] 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         5915
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
C1A C 0.55956(18) 0.53810(17) 0.11982(16) 0.0578(7) Uani 1 1 d . . . . .
H1A H 0.620307 0.547299 0.142409 0.069 Uiso 1 1 calc R U . . .
C2A C 0.5038(2) 0.61119(18) 0.06955(19) 0.0699(8) Uani 1 1 d . . . . .
H2A H 0.526341 0.669776 0.057507 0.084 Uiso 1 1 calc R U . . .
C3A C 0.4145(2) 0.59822(19) 0.03684(19) 0.0740(8) Uani 1 1 d . . . . .
H3A H 0.376602 0.648445 0.002810 0.089 Uiso 1 1 calc R U . . .
C4A C 0.38004(19) 0.51188(19) 0.05361(17) 0.0671(7) Uani 1 1 d . . . . .
H4A H 0.319126 0.504795 0.031480 0.081 Uiso 1 1 calc R U . . .
C5A C 0.43553(16) 0.43437(16) 0.10363(15) 0.0467(6) Uani 1 1 d . . . . .
C6A C 0.52641(17) 0.44946(15) 0.13777(15) 0.0456(6) Uani 1 1 d . . . . .
C7A C 0.58906(17) 0.37311(16) 0.19277(16) 0.0510(6) Uani 1 1 d . . . . .
C8A C 0.55549(16) 0.28915(15) 0.23136(15) 0.0485(6) Uani 1 1 d . . . . .
C9A C 0.57438(18) 0.32698(19) 0.32450(16) 0.0684(7) Uani 1 1 d . . . . .
H9AA H 0.543986 0.389197 0.319774 0.103 Uiso 1 1 calc R U . . .
H9AB H 0.636767 0.337037 0.358292 0.103 Uiso 1 1 calc R U . . .
H9AC H 0.554126 0.278194 0.353284 0.103 Uiso 1 1 calc R U . . .
C10A C 0.45734(15) 0.26924(16) 0.17934(15) 0.0459(6) Uani 1 1 d . . . . .
C11A C 0.40042(15) 0.33838(16) 0.11899(15) 0.0462(6) Uani 1 1 d . . . . .
C12A C 0.31120(18) 0.3154(2) 0.07361(18) 0.0658(7) Uani 1 1 d . . . . .
H12A H 0.273727 0.359890 0.031335 0.079 Uiso 1 1 calc R U . . .
C13A C 0.2771(2) 0.2288(2) 0.0897(2) 0.0775(9) Uani 1 1 d . . . . .
H13A H 0.216986 0.215346 0.059347 0.093 Uiso 1 1 calc R U . . .
C14A C 0.3321(2) 0.1621(2) 0.1506(2) 0.0746(9) Uani 1 1 d . . . . .
H14A H 0.309201 0.103461 0.162233 0.089 Uiso 1 1 calc R U . . .
C15A C 0.42128(19) 0.18157(18) 0.19468(18) 0.0621(7) Uani 1 1 d . . . . .
H15A H 0.458134 0.135358 0.235482 0.074 Uiso 1 1 calc R U . . .
C16A C 0.60999(17) 0.19455(16) 0.23905(16) 0.0560(7) Uani 1 1 d . . . . .
H16A H 0.672175 0.209820 0.273152 0.067 Uiso 1 1 calc R U . . .
H16B H 0.594201 0.143411 0.270450 0.067 Uiso 1 1 calc R U . . .
C17A C 0.59539(15) 0.15425(16) 0.15035(16) 0.0475(6) Uani 1 1 d . . . . .
C18A C 0.61787(14) 0.04798(15) 0.14138(16) 0.0472(6) Uani 1 1 d . . . . .
C19A C 0.60802(16) 0.01525(19) 0.05985(18) 0.0617(7) Uani 1 1 d . . . . .
H19A H 0.587866 0.059469 0.012466 0.074 Uiso 1 1 calc R U . . .
C20A C 0.62781(18) -0.0824(2) 0.0481(2) 0.0758(8) Uani 1 1 d . . . . .
H20A H 0.621447 -0.103758 -0.006816 0.091 Uiso 1 1 calc R U . . .
C21A C 0.65689(18) -0.1479(2) 0.1178(2) 0.0736(8) Uani 1 1 d . . . . .
H21A H 0.670098 -0.213705 0.109833 0.088 Uiso 1 1 calc R U . . .
C22A C 0.66658(18) -0.11739(18) 0.1983(2) 0.0718(8) Uani 1 1 d . . . . .
H22A H 0.686124 -0.162357 0.245075 0.086 Uiso 1 1 calc R U . . .
C23A C 0.64731(16) -0.01910(17) 0.21069(18) 0.0591(7) Uani 1 1 d . . . . .
H23A H 0.654258 0.001639 0.265944 0.071 Uiso 1 1 calc R U . . .
O1A O 0.66803(13) 0.38048(12) 0.21416(14) 0.0816(6) Uani 1 1 d . . . . .
O2A O 0.56615(12) 0.20876(11) 0.08624(11) 0.0645(5) Uani 1 1 d . . . . .
C1B C 0.85642(18) 0.48637(16) 0.32774(17) 0.0568(7) Uani 1 1 d . . . . .
H1B H 0.795873 0.495426 0.295208 0.068 Uiso 1 1 calc R U . . .
C2B C 0.8875(2) 0.40276(17) 0.3786(2) 0.0711(8) Uani 1 1 d . . . . .
H2B H 0.848379 0.355162 0.381192 0.085 Uiso 1 1 calc R U . . .
C3B C 0.9767(3) 0.38940(17) 0.42595(19) 0.0714(9) Uani 1 1 d . . . . .
H3B H 0.997867 0.332879 0.461284 0.086 Uiso 1 1 calc R U . . .
C4B C 1.03565(19) 0.45852(18) 0.42194(16) 0.0631(7) Uani 1 1 d . . . . .
H4B H 1.096022 0.447189 0.453378 0.076 Uiso 1 1 calc R U . . .
C5B C 1.00577(17) 0.54557(15) 0.37114(15) 0.0466(6) Uani 1 1 d . . . . .
C6B C 0.91458(16) 0.55802(14) 0.32420(15) 0.0443(6) Uani 1 1 d . . . . .
C7B C 0.87648(17) 0.64805(15) 0.27094(16) 0.0473(6) Uani 1 1 d . . . . .
C8B C 0.93581(15) 0.72243(14) 0.25487(14) 0.0422(6) Uani 1 1 d . . . . .
C9B C 0.91814(17) 0.70464(18) 0.15821(15) 0.0613(7) Uani 1 1 d . . . . .
H9BA H 0.856744 0.715967 0.120243 0.092 Uiso 1 1 calc R U . . .
H9BB H 0.933293 0.636869 0.151396 0.092 Uiso 1 1 calc R U . . .
H9BC H 0.953407 0.750029 0.142854 0.092 Uiso 1 1 calc R U . . .
C10B C 1.03396(15) 0.70796(16) 0.31396(15) 0.0441(6) Uani 1 1 d . . . . .
C11B C 1.06685(15) 0.62374(16) 0.36779(15) 0.0470(6) Uani 1 1 d . . . . .
C12B C 1.15880(19) 0.6157(2) 0.41815(18) 0.0683(8) Uani 1 1 d . . . . .
H12B H 1.181718 0.560599 0.454889 0.082 Uiso 1 1 calc R U . . .
C13B C 1.21539(19) 0.6872(3) 0.4144(2) 0.0783(9) Uani 1 1 d . . . . .
H13B H 1.275915 0.680606 0.448812 0.094 Uiso 1 1 calc R U . . .
C14B C 1.1830(2) 0.7685(2) 0.3600(2) 0.0747(8) Uani 1 1 d . . . . .
H14B H 1.221365 0.816289 0.356176 0.090 Uiso 1 1 calc R U . . .
C15B C 1.09312(18) 0.77893(18) 0.31098(17) 0.0590(7) Uani 1 1 d . . . . .
H15B H 1.071402 0.834844 0.274967 0.071 Uiso 1 1 calc R U . . .
C16B C 0.90527(15) 0.82809(14) 0.26507(15) 0.0462(6) Uani 1 1 d . . . . .
H16C H 0.941802 0.877220 0.254207 0.055 Uiso 1 1 calc R U . . .
H16D H 0.844793 0.837752 0.221189 0.055 Uiso 1 1 calc R U . . .
C17B C 0.91038(14) 0.84540(15) 0.35480(15) 0.0412(5) Uani 1 1 d . . . . .
C18B C 0.89166(14) 0.94638(14) 0.38041(15) 0.0410(5) Uani 1 1 d . . . . .
C19B C 0.89067(15) 0.95684(16) 0.46097(16) 0.0513(6) Uani 1 1 d . . . . .
H19B H 0.901565 0.901235 0.497493 0.062 Uiso 1 1 calc R U . . .
C20B C 0.87384(17) 1.04820(18) 0.48863(18) 0.0620(7) Uani 1 1 d . . . . .
H20B H 0.872792 1.054101 0.543051 0.074 Uiso 1 1 calc R U . . .
C21B C 0.85865(18) 1.13038(18) 0.4350(2) 0.0677(8) Uani 1 1 d . . . . .
H21B H 0.847473 1.192330 0.453283 0.081 Uiso 1 1 calc R U . . .
C22B C 0.85985(18) 1.12175(17) 0.3552(2) 0.0661(8) Uani 1 1 d . . . . .
H22B H 0.849815 1.178007 0.319497 0.079 Uiso 1 1 calc R U . . .
C23B C 0.87585(16) 1.03012(15) 0.32656(17) 0.0538(6) Uani 1 1 d . . . . .
H23B H 0.876025 1.024575 0.271726 0.065 Uiso 1 1 calc R U . . .
O1B O 0.79649(12) 0.66116(12) 0.23423(13) 0.0710(5) Uani 1 1 d . . . . .
O2B O 0.92806(11) 0.77622(11) 0.40670(11) 0.0599(5) 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
C1A C2A 1.362(4) . ?
C1A C6A 1.397(3) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.366(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.374(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.401(3) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.393(3) . ?
C5A C11A 1.480(3) . ?
C6A C7A 1.468(3) . ?
C7A O1A 1.220(3) . ?
C7A C8A 1.524(3) . ?
C8A C10A 1.517(3) . ?
C8A C16A 1.532(3) . ?
C8A C9A 1.546(3) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A C15A 1.394(3) . ?
C10A C11A 1.397(3) . ?
C11A C12A 1.389(3) . ?
C12A C13A 1.370(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.368(4) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.378(4) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.506(3) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A O2A 1.215(3) . ?
C17A C18A 1.492(3) . ?
C18A C23A 1.381(3) . ?
C18A C19A 1.383(3) . ?
C19A C20A 1.381(3) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.371(4) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.358(4) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.389(3) . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
C1B C2B 1.365(3) . ?
C1B C6B 1.389(3) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.369(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.378(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.400(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.395(3) . ?
C5B C11B 1.483(3) . ?
C6B C7B 1.469(3) . ?
C7B O1B 1.224(3) . ?
C7B C8B 1.515(3) . ?
C8B C10B 1.523(3) . ?
C8B C16B 1.536(3) . ?
C8B C9B 1.543(3) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B C15B 1.391(3) . ?
C10B C11B 1.398(3) . ?
C11B C12B 1.406(3) . ?
C12B C13B 1.369(4) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.371(4) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.377(4) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.497(3) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B O2B 1.216(2) . ?
C17B C18B 1.490(3) . ?
C18B C19B 1.375(3) . ?
C18B C23B 1.390(3) . ?
C19B C20B 1.379(3) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.373(3) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.362(4) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.384(3) . ?
C22B H22B 0.9300 . ?
C23B H23B 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
C2A C1A C6A 120.6(3) . . ?
C2A C1A H1A 119.7 . . ?
C6A C1A H1A 119.7 . . ?
C1A C2A C3A 119.8(3) . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A H2A 120.1 . . ?
C2A C3A C4A 120.8(3) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A C5A 120.8(3) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 117.6(2) . . ?
C6A C5A C11A 120.21(19) . . ?
C4A C5A C11A 122.1(2) . . ?
C5A C6A C1A 120.2(2) . . ?
C5A C6A C7A 121.1(2) . . ?
C1A C6A C7A 118.7(2) . . ?
O1A C7A C6A 121.3(2) . . ?
O1A C7A C8A 119.6(2) . . ?
C6A C7A C8A 118.8(2) . . ?
C10A C8A C7A 113.31(19) . . ?
C10A C8A C16A 111.41(19) . . ?
C7A C8A C16A 108.72(19) . . ?
C10A C8A C9A 109.38(19) . . ?
C7A C8A C9A 104.22(18) . . ?
C16A C8A C9A 109.53(19) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C15A C10A C11A 118.3(2) . . ?
C15A C10A C8A 119.5(2) . . ?
C11A C10A C8A 122.12(19) . . ?
C12A C11A C10A 119.1(2) . . ?
C12A C11A C5A 120.9(2) . . ?
C10A C11A C5A 120.0(2) . . ?
C13A C12A C11A 121.5(3) . . ?
C13A C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
C14A C13A C12A 119.6(3) . . ?
C14A C13A H13A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
C13A C14A C15A 120.1(3) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C10A 121.3(3) . . ?
C14A C15A H15A 119.4 . . ?
C10A C15A H15A 119.4 . . ?
C17A C16A C8A 112.28(19) . . ?
C17A C16A H16A 109.1 . . ?
C8A C16A H16A 109.1 . . ?
C17A C16A H16B 109.1 . . ?
C8A C16A H16B 109.1 . . ?
H16A C16A H16B 107.9 . . ?
O2A C17A C18A 120.0(2) . . ?
O2A C17A C16A 119.9(2) . . ?
C18A C17A C16A 120.1(2) . . ?
C23A C18A C19A 118.7(2) . . ?
C23A C18A C17A 122.9(2) . . ?
C19A C18A C17A 118.4(2) . . ?
C20A C19A C18A 120.6(3) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C21A C20A C19A 119.7(3) . . ?
C21A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C22A C21A C20A 120.6(3) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C21A C22A C23A 120.0(3) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C18A C23A C22A 120.3(3) . . ?
C18A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C2B C1B C6B 120.4(3) . . ?
C2B C1B H1B 119.8 . . ?
C6B C1B H1B 119.8 . . ?
C1B C2B C3B 119.6(3) . . ?
C1B C2B H2B 120.2 . . ?
C3B C2B H2B 120.2 . . ?
C2B C3B C4B 120.9(2) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B C5B 120.8(3) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C6B C5B C4B 117.2(2) . . ?
C6B C5B C11B 120.2(2) . . ?
C4B C5B C11B 122.5(2) . . ?
C1B C6B C5B 121.0(2) . . ?
C1B C6B C7B 117.5(2) . . ?
C5B C6B C7B 121.4(2) . . ?
O1B C7B C6B 121.0(2) . . ?
O1B C7B C8B 118.8(2) . . ?
C6B C7B C8B 120.0(2) . . ?
C7B C8B C10B 114.29(19) . . ?
C7B C8B C16B 107.54(18) . . ?
C10B C8B C16B 111.33(17) . . ?
C7B C8B C9B 104.61(18) . . ?
C10B C8B C9B 108.89(18) . . ?
C16B C8B C9B 109.94(17) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C15B C10B C11B 119.0(2) . . ?
C15B C10B C8B 118.6(2) . . ?
C11B C10B C8B 122.32(19) . . ?
C10B C11B C12B 118.1(2) . . ?
C10B C11B C5B 120.4(2) . . ?
C12B C11B C5B 121.5(2) . . ?
C13B C12B C11B 121.6(3) . . ?
C13B C12B H12B 119.2 . . ?
C11B C12B H12B 119.2 . . ?
C12B C13B C14B 120.1(3) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 119.5(3) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B H14B 120.3 . . ?
C14B C15B C10B 121.7(3) . . ?
C14B C15B H15B 119.1 . . ?
C10B C15B H15B 119.1 . . ?
C17B C16B C8B 112.43(17) . . ?
C17B C16B H16C 109.1 . . ?
C8B C16B H16C 109.1 . . ?
C17B C16B H16D 109.1 . . ?
C8B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?
O2B C17B C18B 119.5(2) . . ?
O2B C17B C16B 119.95(18) . . ?
C18B C17B C16B 120.49(18) . . ?
C19B C18B C23B 118.9(2) . . ?
C19B C18B C17B 118.34(18) . . ?
C23B C18B C17B 122.7(2) . . ?
C18B C19B C20B 121.2(2) . . ?
C18B C19B H19B 119.4 . . ?
C20B C19B H19B 119.4 . . ?
C21B C20B C19B 119.3(2) . . ?
C21B C20B H20B 120.4 . . ?
C19B C20B H20B 120.4 . . ?
C22B C21B C20B 120.4(2) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C21B C22B C23B 120.6(2) . . ?
C21B C22B H22B 119.7 . . ?
C23B C22B H22B 119.7 . . ?
C22B C23B C18B 119.5(2) . . ?
C22B C23B H23B 120.2 . . ?
C18B C23B H23B 120.2 . . ?

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
C6A C1A C2A C3A 0.5(4) . . . . ?
C1A C2A C3A C4A -0.4(4) . . . . ?
C2A C3A C4A C5A -0.9(4) . . . . ?
C3A C4A C5A C6A 1.9(3) . . . . ?
C3A C4A C5A C11A -176.8(2) . . . . ?
C4A C5A C6A C1A -1.8(3) . . . . ?
C11A C5A C6A C1A 176.96(19) . . . . ?
C4A C5A C6A C7A 178.4(2) . . . . ?
C11A C5A C6A C7A -2.9(3) . . . . ?
C2A C1A C6A C5A 0.6(3) . . . . ?
C2A C1A C6A C7A -179.6(2) . . . . ?
C5A C6A C7A O1A 171.2(2) . . . . ?
C1A C6A C7A O1A -8.6(3) . . . . ?
C5A C6A C7A C8A -15.2(3) . . . . ?
C1A C6A C7A C8A 165.0(2) . . . . ?
O1A C7A C8A C10A -162.1(2) . . . . ?
C6A C7A C8A C10A 24.2(3) . . . . ?
O1A C7A C8A C16A -37.7(3) . . . . ?
C6A C7A C8A C16A 148.6(2) . . . . ?
O1A C7A C8A C9A 79.1(3) . . . . ?
C6A C7A C8A C9A -94.6(2) . . . . ?
C7A C8A C10A C15A 165.9(2) . . . . ?
C16A C8A C10A C15A 42.9(3) . . . . ?
C9A C8A C10A C15A -78.3(2) . . . . ?
C7A C8A C10A C11A -17.2(3) . . . . ?
C16A C8A C10A C11A -140.2(2) . . . . ?
C9A C8A C10A C11A 98.6(2) . . . . ?
C15A C10A C11A C12A -3.0(3) . . . . ?
C8A C10A C11A C12A -179.9(2) . . . . ?
C15A C10A C11A C5A 177.39(19) . . . . ?
C8A C10A C11A C5A 0.5(3) . . . . ?
C6A C5A C11A C12A -169.0(2) . . . . ?
C4A C5A C11A C12A 9.6(3) . . . . ?
C6A C5A C11A C10A 10.5(3) . . . . ?
C4A C5A C11A C10A -170.8(2) . . . . ?
C10A C11A C12A C13A 3.1(4) . . . . ?
C5A C11A C12A C13A -177.3(2) . . . . ?
C11A C12A C13A C14A -1.2(4) . . . . ?
C12A C13A C14A C15A -0.7(4) . . . . ?
C13A C14A C15A C10A 0.7(4) . . . . ?
C11A C10A C15A C14A 1.2(3) . . . . ?
C8A C10A C15A C14A 178.2(2) . . . . ?
C10A C8A C16A C17A 59.5(3) . . . . ?
C7A C8A C16A C17A -66.1(3) . . . . ?
C9A C8A C16A C17A -179.39(19) . . . . ?
C8A C16A C17A O2A 20.6(3) . . . . ?
C8A C16A C17A C18A -160.18(19) . . . . ?
O2A C17A C18A C23A -176.8(2) . . . . ?
C16A C17A C18A C23A 4.0(3) . . . . ?
O2A C17A C18A C19A 2.6(3) . . . . ?
C16A C17A C18A C19A -176.6(2) . . . . ?
C23A C18A C19A C20A -0.4(3) . . . . ?
C17A C18A C19A C20A -179.9(2) . . . . ?
C18A C19A C20A C21A 0.5(4) . . . . ?
C19A C20A C21A C22A -0.1(4) . . . . ?
C20A C21A C22A C23A -0.2(4) . . . . ?
C19A C18A C23A C22A 0.0(3) . . . . ?
C17A C18A C23A C22A 179.5(2) . . . . ?
C21A C22A C23A C18A 0.3(4) . . . . ?
C6B C1B C2B C3B -0.5(4) . . . . ?
C1B C2B C3B C4B -0.9(4) . . . . ?
C2B C3B C4B C5B 1.7(4) . . . . ?
C3B C4B C5B C6B -1.0(3) . . . . ?
C3B C4B C5B C11B 177.5(2) . . . . ?
C2B C1B C6B C5B 1.1(3) . . . . ?
C2B C1B C6B C7B -177.6(2) . . . . ?
C4B C5B C6B C1B -0.4(3) . . . . ?
C11B C5B C6B C1B -178.93(19) . . . . ?
C4B C5B C6B C7B 178.3(2) . . . . ?
C11B C5B C6B C7B -0.3(3) . . . . ?
C1B C6B C7B O1B 3.1(3) . . . . ?
C5B C6B C7B O1B -175.6(2) . . . . ?
C1B C6B C7B C8B -172.15(19) . . . . ?
C5B C6B C7B C8B 9.2(3) . . . . ?
O1B C7B C8B C10B 171.29(19) . . . . ?
C6B C7B C8B C10B -13.4(3) . . . . ?
O1B C7B C8B C16B 47.2(3) . . . . ?
C6B C7B C8B C16B -137.5(2) . . . . ?
O1B C7B C8B C9B -69.7(3) . . . . ?
C6B C7B C8B C9B 105.6(2) . . . . ?
C7B C8B C10B C15B -173.12(19) . . . . ?
C16B C8B C10B C15B -51.0(3) . . . . ?
C9B C8B C10B C15B 70.3(2) . . . . ?
C7B C8B C10B C11B 10.0(3) . . . . ?
C16B C8B C10B C11B 132.0(2) . . . . ?
C9B C8B C10B C11B -106.6(2) . . . . ?
C15B C10B C11B C12B 1.3(3) . . . . ?
C8B C10B C11B C12B 178.22(19) . . . . ?
C15B C10B C11B C5B -178.74(19) . . . . ?
C8B C10B C11B C5B -1.8(3) . . . . ?
C6B C5B C11B C10B -3.5(3) . . . . ?
C4B C5B C11B C10B 178.0(2) . . . . ?
C6B C5B C11B C12B 176.5(2) . . . . ?
C4B C5B C11B C12B -2.0(3) . . . . ?
C10B C11B C12B C13B -0.8(3) . . . . ?
C5B C11B C12B C13B 179.2(2) . . . . ?
C11B C12B C13B C14B -0.7(4) . . . . ?
C12B C13B C14B C15B 1.6(4) . . . . ?
C13B C14B C15B C10B -1.1(4) . . . . ?
C11B C10B C15B C14B -0.4(3) . . . . ?
C8B C10B C15B C14B -177.4(2) . . . . ?
C7B C8B C16B C17B 59.6(2) . . . . ?
C10B C8B C16B C17B -66.3(2) . . . . ?
C9B C8B C16B C17B 172.97(18) . . . . ?
C8B C16B C17B O2B -7.4(3) . . . . ?
C8B C16B C17B C18B 174.23(18) . . . . ?
O2B C17B C18B C19B -3.2(3) . . . . ?
C16B C17B C18B C19B 175.2(2) . . . . ?
O2B C17B C18B C23B 176.3(2) . . . . ?
C16B C17B C18B C23B -5.3(3) . . . . ?
C23B C18B C19B C20B 0.4(3) . . . . ?
C17B C18B C19B C20B 180.0(2) . . . . ?
C18B C19B C20B C21B -0.6(4) . . . . ?
C19B C20B C21B C22B 0.2(4) . . . . ?
C20B C21B C22B C23B 0.4(4) . . . . ?
C21B C22B C23B C18B -0.6(4) . . . . ?
C19B C18B C23B C22B 0.2(3) . . . . ?
C17B C18B C23B C22B -179.3(2) . . . . ?

_refine_diff_density_max         0.157
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_KB1400_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2344359'
loop_
_audit_author_name
_audit_author_address
'Balasubramanian Sridhar'
;Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 O2'
_chemical_formula_sum            'C17 H14 O2'
_chemical_formula_weight         250.28

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.905(6)
_cell_length_b                   7.073(2)
_cell_length_c                   18.994(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2539.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5383
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      26.904

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14223
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         28.917
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3225
_reflns_number_gt                2067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+0.5798P] 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         3225
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.72429(10) 0.1885(2) 0.24328(9) 0.0495(4) Uani 1 1 d . . . . .
H1 H 0.766145 0.252453 0.253061 0.059 Uiso 1 1 calc R U . . .
C2 C 0.71635(11) 0.0986(3) 0.17920(9) 0.0579(5) Uani 1 1 d . . . . .
H2 H 0.752174 0.102941 0.145681 0.069 Uiso 1 1 calc R U . . .
C3 C 0.65458(12) 0.0028(3) 0.16587(9) 0.0600(5) Uani 1 1 d . . . . .
H3 H 0.648995 -0.059240 0.123061 0.072 Uiso 1 1 calc R U . . .
C4 C 0.60062(11) -0.0031(2) 0.21483(9) 0.0543(5) Uani 1 1 d . . . . .
H4 H 0.559374 -0.069267 0.204557 0.065 Uiso 1 1 calc R U . . .
C5 C 0.60718(9) 0.0894(2) 0.27993(8) 0.0424(4) Uani 1 1 d . . . . .
C6 C 0.67077(9) 0.1849(2) 0.29333(8) 0.0411(4) Uani 1 1 d . . . . .
C7 C 0.68139(8) 0.2835(2) 0.36198(8) 0.0415(4) Uani 1 1 d . . . . .
H7 H 0.714246 0.389000 0.354933 0.050 Uiso 1 1 calc R U . . .
C8 C 0.69263(9) 0.1985(3) 0.47862(9) 0.0489(4) Uani 1 1 d . . . . .
C9 C 0.64166(9) 0.3593(2) 0.47522(8) 0.0481(4) Uani 1 1 d . . . . .
H9A H 0.665021 0.477908 0.486031 0.058 Uiso 1 1 calc R U . . .
H9B H 0.602983 0.340776 0.508064 0.058 Uiso 1 1 calc R U . . .
C10 C 0.61470(8) 0.3579(2) 0.39884(8) 0.0407(4) Uani 1 1 d . . . . .
C11 C 0.59535(10) 0.5553(2) 0.37138(10) 0.0559(5) Uani 1 1 d . . . . .
H11A H 0.586824 0.549142 0.321604 0.084 Uiso 1 1 calc R U . . .
H11B H 0.633630 0.641041 0.380516 0.084 Uiso 1 1 calc R U . . .
H11C H 0.553474 0.599247 0.394830 0.084 Uiso 1 1 calc R U . . .
C12 C 0.55246(8) 0.2224(2) 0.38907(8) 0.0411(4) Uani 1 1 d . . . . .
C13 C 0.54970(9) 0.0941(2) 0.33266(9) 0.0430(4) Uani 1 1 d . . . . .
C14 C 0.49021(10) -0.0232(2) 0.32699(10) 0.0552(5) Uani 1 1 d . . . . .
H14 H 0.488153 -0.111038 0.290607 0.066 Uiso 1 1 calc R U . . .
C15 C 0.43494(10) -0.0121(3) 0.37360(12) 0.0650(6) Uani 1 1 d . . . . .
H15 H 0.396112 -0.091667 0.368441 0.078 Uiso 1 1 calc R U . . .
C16 C 0.43679(10) 0.1165(3) 0.42801(12) 0.0636(5) Uani 1 1 d . . . . .
H16 H 0.399189 0.125778 0.459395 0.076 Uiso 1 1 calc R U . . .
C17 C 0.49555(9) 0.2317(3) 0.43523(10) 0.0528(4) Uani 1 1 d . . . . .
H17 H 0.496977 0.318024 0.472129 0.063 Uiso 1 1 calc R U . . .
O1 O 0.71271(6) 0.15033(17) 0.41248(6) 0.0495(3) Uani 1 1 d . . . . .
O2 O 0.71538(7) 0.1157(2) 0.52870(7) 0.0709(4) 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 C2 1.381(3) . ?
C1 C6 1.389(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(2) . ?
C5 C13 1.478(2) . ?
C6 C7 1.492(2) . ?
C7 O1 1.4691(19) . ?
C7 C10 1.535(2) . ?
C7 H7 0.9800 . ?
C8 O2 1.197(2) . ?
C8 O1 1.356(2) . ?
C8 C9 1.492(2) . ?
C9 C10 1.538(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.529(2) . ?
C10 C11 1.535(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.389(2) . ?
C12 C13 1.405(2) . ?
C13 C14 1.402(2) . ?
C14 C15 1.372(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 H17 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
C2 C1 C6 121.03(17) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C3 C2 C1 118.81(17) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.25(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.90(18) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.39(16) . . ?
C6 C5 C13 119.76(14) . . ?
C4 C5 C13 122.83(16) . . ?
C1 C6 C5 120.62(15) . . ?
C1 C6 C7 119.44(15) . . ?
C5 C6 C7 119.94(14) . . ?
O1 C7 C6 108.97(12) . . ?
O1 C7 C10 104.66(12) . . ?
C6 C7 C10 116.63(13) . . ?
O1 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C10 C7 H7 108.8 . . ?
O2 C8 O1 120.84(16) . . ?
O2 C8 C9 129.75(16) . . ?
O1 C8 C9 109.41(14) . . ?
C8 C9 C10 104.48(13) . . ?
C8 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C12 C10 C11 110.22(13) . . ?
C12 C10 C7 111.20(12) . . ?
C11 C10 C7 110.65(14) . . ?
C12 C10 C9 111.93(13) . . ?
C11 C10 C9 113.20(13) . . ?
C7 C10 C9 99.23(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.88(15) . . ?
C17 C12 C10 119.31(14) . . ?
C13 C12 C10 121.74(14) . . ?
C14 C13 C12 118.08(16) . . ?
C14 C13 C5 121.63(15) . . ?
C12 C13 C5 120.26(14) . . ?
C15 C14 C13 121.85(18) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.18(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.91(18) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C12 122.07(18) . . ?
C16 C17 H17 119.0 . . ?
C12 C17 H17 119.0 . . ?
C8 O1 C7 109.33(12) . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.039

