# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_KB693_0m
_database_code_depnum_ccdc_archive 'CCDC 2254681'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C18 H14 O3), C3 H6 O'
_chemical_formula_sum            'C75 H62 O13'
_chemical_formula_weight         1171.24

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      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                   10.0982(19)
_cell_length_b                   11.617(3)
_cell_length_c                   13.448(3)
_cell_angle_alpha                86.075(6)
_cell_angle_beta                 79.905(4)
_cell_angle_gamma                71.038(4)
_cell_volume                     1468.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.442
_cell_measurement_theta_max      30.492

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6892
_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      293(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            36590
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             6612
_reflns_number_gt                5106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+0.5621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6612
_refine_ls_number_parameters     425
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.050
_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
O1A O -0.03405(12) 0.39425(13) 0.08545(10) 0.0542(3) Uani 1 1 d . . . . .
O2A O -0.04899(11) 0.54286(12) 0.18658(10) 0.0502(3) Uani 1 1 d . . . . .
O3A O 0.70363(11) 0.38079(11) 0.08199(9) 0.0462(3) Uani 1 1 d . . . . .
H3A H 0.777(2) 0.4008(14) 0.0922(14) 0.069 Uiso 1 1 calc R U . . .
C1A C 0.02566(16) 0.45042(16) 0.12423(12) 0.0403(4) Uani 1 1 d . . . . .
C2A C 0.04550(16) 0.59738(16) 0.22448(13) 0.0415(4) Uani 1 1 d . . . . .
C3A C 0.01617(19) 0.5857(2) 0.33860(15) 0.0560(5) Uani 1 1 d . . . . .
H3AA H -0.082392 0.626617 0.362557 0.084 Uiso 1 1 calc R U . . .
H3AB H 0.073167 0.621812 0.367862 0.084 Uiso 1 1 calc R U . . .
H3AC H 0.039164 0.501151 0.357617 0.084 Uiso 1 1 calc R U . . .
C4A C 0.0063(2) 0.72819(18) 0.18632(18) 0.0608(5) Uani 1 1 d . . . . .
H4AA H 0.024856 0.729313 0.113830 0.091 Uiso 1 1 calc R U . . .
H4AB H 0.061814 0.769158 0.211800 0.091 Uiso 1 1 calc R U . . .
H4AC H -0.092675 0.768859 0.209208 0.091 Uiso 1 1 calc R U . . .
C5A C 0.19106(14) 0.51869(13) 0.17542(11) 0.0320(3) Uani 1 1 d . . . . .
C6A C 0.17728(14) 0.43454(14) 0.11655(11) 0.0318(3) Uani 1 1 d . . . . .
C7A C 0.29525(15) 0.34750(13) 0.05916(11) 0.0308(3) Uani 1 1 d . . . . .
C8A C 0.27691(18) 0.26085(16) -0.00056(13) 0.0426(4) Uani 1 1 d . . . . .
H8A H 0.185765 0.260748 -0.004015 0.051 Uiso 1 1 calc R U . . .
C9A C 0.3907(2) 0.17705(17) -0.05344(15) 0.0519(4) Uani 1 1 d . . . . .
H9A H 0.377517 0.119631 -0.092251 0.062 Uiso 1 1 calc R U . . .
C10A C 0.52659(19) 0.17815(17) -0.04884(15) 0.0512(4) Uani 1 1 d . . . . .
H10A H 0.604390 0.120784 -0.084709 0.061 Uiso 1 1 calc R U . . .
C11A C 0.54795(16) 0.26256(15) 0.00780(13) 0.0415(4) Uani 1 1 d . . . . .
H11A H 0.640166 0.261497 0.008919 0.050 Uiso 1 1 calc R U . . .
C12A C 0.43386(14) 0.35081(13) 0.06431(10) 0.0295(3) Uani 1 1 d . . . . .
C13A C 0.44961(14) 0.44235(13) 0.12705(10) 0.0286(3) Uani 1 1 d . . . . .
C14A C 0.58315(14) 0.45551(14) 0.13562(11) 0.0329(3) Uani 1 1 d . . . . .
C15A C 0.59203(16) 0.54230(15) 0.19698(12) 0.0400(4) Uani 1 1 d . . . . .
H15A H 0.680568 0.547750 0.201741 0.048 Uiso 1 1 calc R U . . .
C16A C 0.47163(18) 0.62136(17) 0.25155(13) 0.0457(4) Uani 1 1 d . . . . .
H16A H 0.479585 0.679339 0.292501 0.055 Uiso 1 1 calc R U . . .
C17A C 0.34069(17) 0.61411(15) 0.24516(13) 0.0404(4) Uani 1 1 d . . . . .
H17A H 0.259870 0.667395 0.281836 0.048 Uiso 1 1 calc R U . . .
C18A C 0.32759(14) 0.52656(13) 0.18348(10) 0.0305(3) Uani 1 1 d . . . . .
O1B O 0.99717(12) 0.10075(13) 0.58806(10) 0.0546(3) Uani 1 1 d . . . . .
O2B O 0.91031(12) 0.22968(12) 0.46772(10) 0.0518(3) Uani 1 1 d . . . . .
O3B O 0.26384(13) 0.09458(13) 0.60381(10) 0.0525(3) Uani 1 1 d . . . . .
H3B H 0.174(3) 0.1050(18) 0.5838(12) 0.079 Uiso 1 1 calc R U . . .
C1B C 0.89888(16) 0.14918(15) 0.54294(13) 0.0401(4) Uani 1 1 d . . . . .
C2B C 0.77839(17) 0.27597(16) 0.42371(13) 0.0438(4) Uani 1 1 d . . . . .
C3B C 0.8192(2) 0.2362(2) 0.31480(15) 0.0653(6) Uani 1 1 d . . . . .
H3BA H 0.737191 0.264769 0.281882 0.098 Uiso 1 1 calc R U . . .
H3BB H 0.855508 0.148917 0.312330 0.098 Uiso 1 1 calc R U . . .
H3BC H 0.890765 0.269517 0.281047 0.098 Uiso 1 1 calc R U . . .
C4B C 0.7261(2) 0.41319(18) 0.43779(19) 0.0625(6) Uani 1 1 d . . . . .
H4BA H 0.796919 0.447090 0.403577 0.094 Uiso 1 1 calc R U . . .
H4BB H 0.708295 0.430896 0.508495 0.094 Uiso 1 1 calc R U . . .
H4BC H 0.639981 0.448160 0.410186 0.094 Uiso 1 1 calc R U . . .
C5B C 0.68476(15) 0.21131(13) 0.48793(11) 0.0319(3) Uani 1 1 d . . . . .
C6B C 0.75643(14) 0.13809(13) 0.55644(11) 0.0321(3) Uani 1 1 d . . . . .
C7B C 0.69647(15) 0.06494(13) 0.62831(11) 0.0320(3) Uani 1 1 d . . . . .
C8B C 0.77447(18) -0.01066(16) 0.69853(13) 0.0439(4) Uani 1 1 d . . . . .
H8B H 0.867842 -0.014037 0.698166 0.053 Uiso 1 1 calc R U . . .
C9B C 0.7148(2) -0.07903(17) 0.76710(14) 0.0502(4) Uani 1 1 d . . . . .
H9B H 0.767110 -0.129090 0.813047 0.060 Uiso 1 1 calc R U . . .
C10B C 0.5750(2) -0.07316(17) 0.76763(13) 0.0486(4) Uani 1 1 d . . . . .
H10B H 0.534220 -0.119475 0.814628 0.058 Uiso 1 1 calc R U . . .
C11B C 0.49586(17) -0.00037(15) 0.70018(12) 0.0406(4) Uani 1 1 d . . . . .
H11B H 0.402543 0.001595 0.702624 0.049 Uiso 1 1 calc R U . . .
C12B C 0.55293(15) 0.07165(13) 0.62710(11) 0.0313(3) Uani 1 1 d . . . . .
C13B C 0.47519(14) 0.14972(13) 0.55167(11) 0.0301(3) Uani 1 1 d . . . . .
C14B C 0.33335(15) 0.15973(14) 0.54096(12) 0.0356(3) Uani 1 1 d . . . . .
C15B C 0.26717(16) 0.23314(15) 0.46751(13) 0.0417(4) Uani 1 1 d . . . . .
H15B H 0.175001 0.237399 0.462485 0.050 Uiso 1 1 calc R U . . .
C16B C 0.33412(17) 0.30054(16) 0.40116(14) 0.0455(4) Uani 1 1 d . . . . .
H16B H 0.287313 0.349279 0.352032 0.055 Uiso 1 1 calc R U . . .
C17B C 0.46964(17) 0.29549(15) 0.40783(13) 0.0413(4) Uani 1 1 d . . . . .
H17B H 0.514517 0.341600 0.363667 0.050 Uiso 1 1 calc R U . . .
C18B C 0.54146(14) 0.22039(13) 0.48167(11) 0.0317(3) Uani 1 1 d . . . . .
C1S C -0.0205(18) 0.9996(16) 0.0116(12) 0.161(3) Uani 0.5 1 d D U P A -1
O1S O -0.1368(11) 1.0279(9) 0.0726(10) 0.222(4) Uani 0.5 1 d D U P A -1
C2S C 0.0189(19) 0.9366(10) -0.0801(9) 0.176(4) Uani 0.5 1 d D U P A -1
H2SA H 0.118638 0.892521 -0.089594 0.264 Uiso 0.5 1 calc R U P A -1
H2SB H -0.001521 0.993682 -0.134825 0.264 Uiso 0.5 1 calc R U P A -1
H2SC H -0.033545 0.880633 -0.078468 0.264 Uiso 0.5 1 calc R U P A -1
C3S C 0.0984(15) 1.0141(11) 0.0529(12) 0.178(4) Uani 0.5 1 d D U P A -1
H3SA H 0.166581 1.029256 -0.001320 0.267 Uiso 0.5 1 calc R U P A -1
H3SB H 0.142605 0.941085 0.088548 0.267 Uiso 0.5 1 calc R U P A -1
H3SC H 0.063833 1.081405 0.098419 0.267 Uiso 0.5 1 calc R U P A -1


_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
O1A C1A 1.2140(19) . ?
O2A C1A 1.342(2) . ?
O2A C2A 1.4762(19) . ?
O3A C14A 1.3586(18) . ?
O3A H3A 0.88(2) . ?
C1A C6A 1.4671(19) . ?
C2A C3A 1.517(3) . ?
C2A C5A 1.517(2) . ?
C2A C4A 1.517(3) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A C6A 1.355(2) . ?
C5A C18A 1.4341(19) . ?
C6A C7A 1.428(2) . ?
C7A C8A 1.406(2) . ?
C7A C12A 1.4265(19) . ?
C8A C9A 1.362(2) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.389(3) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.373(2) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.410(2) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.466(2) . ?
C13A C18A 1.429(2) . ?
C13A C14A 1.4303(18) . ?
C14A C15A 1.380(2) . ?
C15A C16A 1.384(2) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.370(2) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.408(2) . ?
C17A H17A 0.9300 . ?
O1B C1B 1.2130(19) . ?
O2B C1B 1.346(2) . ?
O2B C2B 1.4769(19) . ?
O3B C14B 1.353(2) . ?
O3B H3B 0.96(3) . ?
C1B C6B 1.464(2) . ?
C2B C3B 1.512(3) . ?
C2B C5B 1.514(2) . ?
C2B C4B 1.522(3) . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B C6B 1.350(2) . ?
C5B C18B 1.4334(19) . ?
C6B C7B 1.428(2) . ?
C7B C8B 1.408(2) . ?
C7B C12B 1.429(2) . ?
C8B C9B 1.364(3) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.389(3) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.374(2) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.414(2) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.469(2) . ?
C13B C18B 1.428(2) . ?
C13B C14B 1.4309(19) . ?
C14B C15B 1.377(2) . ?
C15B C16B 1.379(3) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.369(2) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.413(2) . ?
C17B H17B 0.9300 . ?
C1S O1S 1.268(14) . ?
C1S C2S 1.406(16) . ?
C1S C3S 1.468(17) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O2A C2A 111.09(11) . . ?
C14A O3A H3A 109.5 . . ?
O1A C1A O2A 120.61(14) . . ?
O1A C1A C6A 130.44(16) . . ?
O2A C1A C6A 108.94(13) . . ?
O2A C2A C3A 105.60(14) . . ?
O2A C2A C5A 102.04(12) . . ?
C3A C2A C5A 114.68(14) . . ?
O2A C2A C4A 106.13(14) . . ?
C3A C2A C4A 113.60(16) . . ?
C5A C2A C4A 113.35(15) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C5A C18A 121.51(13) . . ?
C6A C5A C2A 109.67(12) . . ?
C18A C5A C2A 128.81(13) . . ?
C5A C6A C7A 123.27(13) . . ?
C5A C6A C1A 108.24(13) . . ?
C7A C6A C1A 128.49(13) . . ?
C8A C7A C12A 120.57(14) . . ?
C8A C7A C6A 121.68(13) . . ?
C12A C7A C6A 117.75(13) . . ?
C9A C8A C7A 120.95(15) . . ?
C9A C8A H8A 119.5 . . ?
C7A C8A H8A 119.5 . . ?
C8A C9A C10A 119.38(16) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C11A C10A C9A 121.07(16) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
C10A C11A C12A 121.78(15) . . ?
C10A C11A H11A 119.1 . . ?
C12A C11A H11A 119.1 . . ?
C11A C12A C7A 116.24(13) . . ?
C11A C12A C13A 124.43(13) . . ?
C7A C12A C13A 119.33(12) . . ?
C18A C13A C14A 115.72(13) . . ?
C18A C13A C12A 120.41(12) . . ?
C14A C13A C12A 123.86(13) . . ?
O3A C14A C15A 119.46(13) . . ?
O3A C14A C13A 119.09(13) . . ?
C15A C14A C13A 121.45(14) . . ?
C14A C15A C16A 121.21(14) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C17A C16A C15A 119.89(15) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C16A C17A C18A 120.46(15) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A C13A 121.24(13) . . ?
C17A C18A C5A 121.02(13) . . ?
C13A C18A C5A 117.74(13) . . ?
C1B O2B C2B 111.00(11) . . ?
C14B O3B H3B 109.5 . . ?
O1B C1B O2B 120.59(14) . . ?
O1B C1B C6B 130.66(16) . . ?
O2B C1B C6B 108.73(13) . . ?
O2B C2B C3B 105.73(14) . . ?
O2B C2B C5B 101.96(12) . . ?
C3B C2B C5B 113.50(15) . . ?
O2B C2B C4B 106.01(14) . . ?
C3B C2B C4B 114.55(17) . . ?
C5B C2B C4B 113.60(15) . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C6B C5B C18B 121.90(13) . . ?
C6B C5B C2B 109.86(12) . . ?
C18B C5B C2B 128.23(13) . . ?
C5B C6B C7B 123.26(13) . . ?
C5B C6B C1B 108.43(13) . . ?
C7B C6B C1B 128.31(13) . . ?
C8B C7B C6B 121.74(13) . . ?
C8B C7B C12B 120.74(14) . . ?
C6B C7B C12B 117.52(13) . . ?
C9B C8B C7B 120.80(15) . . ?
C9B C8B H8B 119.6 . . ?
C7B C8B H8B 119.6 . . ?
C8B C9B C10B 119.36(16) . . ?
C8B C9B H9B 120.3 . . ?
C10B C9B H9B 120.3 . . ?
C11B C10B C9B 121.37(16) . . ?
C11B C10B H10B 119.3 . . ?
C9B C10B H10B 119.3 . . ?
C10B C11B C12B 121.55(15) . . ?
C10B C11B H11B 119.2 . . ?
C12B C11B H11B 119.2 . . ?
C11B C12B C7B 116.18(14) . . ?
C11B C12B C13B 124.38(13) . . ?
C7B C12B C13B 119.43(13) . . ?
C18B C13B C14B 115.52(13) . . ?
C18B C13B C12B 120.26(12) . . ?
C14B C13B C12B 124.21(13) . . ?
O3B C14B C15B 119.55(13) . . ?
O3B C14B C13B 119.09(14) . . ?
C15B C14B C13B 121.36(14) . . ?
C14B C15B C16B 121.67(14) . . ?
C14B C15B H15B 119.2 . . ?
C16B C15B H15B 119.2 . . ?
C17B C16B C15B 119.83(15) . . ?
C17B C16B H16B 120.1 . . ?
C15B C16B H16B 120.1 . . ?
C16B C17B C18B 120.14(15) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C17B C18B C13B 121.48(13) . . ?
C17B C18B C5B 120.91(14) . . ?
C13B C18B C5B 117.60(13) . . ?
O1S C1S C2S 130.4(16) . . ?
O1S C1S C3S 113.9(14) . . ?
C2S C1S C3S 114.5(12) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 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
C2A O2A C1A O1A -179.97(16) . . . . ?
C2A O2A C1A C6A 0.81(18) . . . . ?
C1A O2A C2A C3A -121.52(15) . . . . ?
C1A O2A C2A C5A -1.33(17) . . . . ?
C1A O2A C2A C4A 117.60(16) . . . . ?
O2A C2A C5A C6A 1.40(17) . . . . ?
C3A C2A C5A C6A 115.02(16) . . . . ?
C4A C2A C5A C6A -112.27(16) . . . . ?
O2A C2A C5A C18A -179.93(14) . . . . ?
C3A C2A C5A C18A -66.3(2) . . . . ?
C4A C2A C5A C18A 66.4(2) . . . . ?
C18A C5A C6A C7A 0.5(2) . . . . ?
C2A C5A C6A C7A 179.27(14) . . . . ?
C18A C5A C6A C1A -179.78(13) . . . . ?
C2A C5A C6A C1A -1.00(17) . . . . ?
O1A C1A C6A C5A -178.97(18) . . . . ?
O2A C1A C6A C5A 0.15(18) . . . . ?
O1A C1A C6A C7A 0.7(3) . . . . ?
O2A C1A C6A C7A 179.85(15) . . . . ?
C5A C6A C7A C8A 179.51(15) . . . . ?
C1A C6A C7A C8A -0.2(2) . . . . ?
C5A C6A C7A C12A -0.4(2) . . . . ?
C1A C6A C7A C12A 179.95(14) . . . . ?
C12A C7A C8A C9A 1.1(2) . . . . ?
C6A C7A C8A C9A -178.82(16) . . . . ?
C7A C8A C9A C10A -0.6(3) . . . . ?
C8A C9A C10A C11A -0.2(3) . . . . ?
C9A C10A C11A C12A 0.6(3) . . . . ?
C10A C11A C12A C7A -0.1(2) . . . . ?
C10A C11A C12A C13A 179.29(16) . . . . ?
C8A C7A C12A C11A -0.7(2) . . . . ?
C6A C7A C12A C11A 179.18(13) . . . . ?
C8A C7A C12A C13A 179.87(13) . . . . ?
C6A C7A C12A C13A -0.23(19) . . . . ?
C11A C12A C13A C18A -178.62(14) . . . . ?
C7A C12A C13A C18A 0.74(19) . . . . ?
C11A C12A C13A C14A 2.2(2) . . . . ?
C7A C12A C13A C14A -178.44(13) . . . . ?
C18A C13A C14A O3A -178.25(12) . . . . ?
C12A C13A C14A O3A 1.0(2) . . . . ?
C18A C13A C14A C15A 1.7(2) . . . . ?
C12A C13A C14A C15A -179.08(14) . . . . ?
O3A C14A C15A C16A 178.97(15) . . . . ?
C13A C14A C15A C16A -1.0(2) . . . . ?
C14A C15A C16A C17A 0.0(3) . . . . ?
C15A C16A C17A C18A 0.1(3) . . . . ?
C16A C17A C18A C13A 0.7(2) . . . . ?
C16A C17A C18A C5A -179.45(15) . . . . ?
C14A C13A C18A C17A -1.6(2) . . . . ?
C12A C13A C18A C17A 179.18(13) . . . . ?
C14A C13A C18A C5A 178.60(12) . . . . ?
C12A C13A C18A C5A -0.64(19) . . . . ?
C6A C5A C18A C17A -179.78(14) . . . . ?
C2A C5A C18A C17A 1.7(2) . . . . ?
C6A C5A C18A C13A 0.0(2) . . . . ?
C2A C5A C18A C13A -178.49(14) . . . . ?
C2B O2B C1B O1B 179.66(16) . . . . ?
C2B O2B C1B C6B -1.43(19) . . . . ?
C1B O2B C2B C3B -117.43(16) . . . . ?
C1B O2B C2B C5B 1.46(18) . . . . ?
C1B O2B C2B C4B 120.57(16) . . . . ?
O2B C2B C5B C6B -0.95(18) . . . . ?
C3B C2B C5B C6B 112.27(16) . . . . ?
C4B C2B C5B C6B -114.54(16) . . . . ?
O2B C2B C5B C18B 179.47(14) . . . . ?
C3B C2B C5B C18B -67.3(2) . . . . ?
C4B C2B C5B C18B 65.9(2) . . . . ?
C18B C5B C6B C7B -0.5(2) . . . . ?
C2B C5B C6B C7B 179.87(14) . . . . ?
C18B C5B C6B C1B 179.79(13) . . . . ?
C2B C5B C6B C1B 0.17(18) . . . . ?
O1B C1B C6B C5B 179.54(18) . . . . ?
O2B C1B C6B C5B 0.78(18) . . . . ?
O1B C1B C6B C7B -0.1(3) . . . . ?
O2B C1B C6B C7B -178.90(15) . . . . ?
C5B C6B C7B C8B 179.82(15) . . . . ?
C1B C6B C7B C8B -0.5(2) . . . . ?
C5B C6B C7B C12B -0.6(2) . . . . ?
C1B C6B C7B C12B 179.03(14) . . . . ?
C6B C7B C8B C9B 179.44(16) . . . . ?
C12B C7B C8B C9B -0.1(2) . . . . ?
C7B C8B C9B C10B -0.3(3) . . . . ?
C8B C9B C10B C11B 0.3(3) . . . . ?
C9B C10B C11B C12B 0.1(3) . . . . ?
C10B C11B C12B C7B -0.5(2) . . . . ?
C10B C11B C12B C13B 178.86(15) . . . . ?
C8B C7B C12B C11B 0.5(2) . . . . ?
C6B C7B C12B C11B -179.04(13) . . . . ?
C8B C7B C12B C13B -178.89(14) . . . . ?
C6B C7B C12B C13B 1.5(2) . . . . ?
C11B C12B C13B C18B 179.21(14) . . . . ?
C7B C12B C13B C18B -1.4(2) . . . . ?
C11B C12B C13B C14B -1.9(2) . . . . ?
C7B C12B C13B C14B 177.46(13) . . . . ?
C18B C13B C14B O3B 179.32(13) . . . . ?
C12B C13B C14B O3B 0.4(2) . . . . ?
C18B C13B C14B C15B 0.0(2) . . . . ?
C12B C13B C14B C15B -178.90(14) . . . . ?
O3B C14B C15B C16B -179.48(15) . . . . ?
C13B C14B C15B C16B -0.2(2) . . . . ?
C14B C15B C16B C17B -0.2(3) . . . . ?
C15B C16B C17B C18B 0.7(3) . . . . ?
C16B C17B C18B C13B -0.9(2) . . . . ?
C16B C17B C18B C5B 178.22(15) . . . . ?
C14B C13B C18B C17B 0.5(2) . . . . ?
C12B C13B C18B C17B 179.49(13) . . . . ?
C14B C13B C18B C5B -178.64(13) . . . . ?
C12B C13B C18B C5B 0.3(2) . . . . ?
C6B C5B C18B C17B -178.53(15) . . . . ?
C2B C5B C18B C17B 1.0(2) . . . . ?
C6B C5B C18B C13B 0.6(2) . . . . ?
C2B C5B C18B C13B -179.82(15) . . . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.036



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
####################################################################### 
# 
# 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_KB887_0m
_database_code_depnum_ccdc_archive 'CCDC 2257234'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 O2'
_chemical_formula_sum            'C18 H16 O2'
_chemical_formula_weight         264.31

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                   9.6943(4)
_cell_length_b                   14.0544(6)
_cell_length_c                   10.9983(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.2955(18)
_cell_angle_gamma                90
_cell_volume                     1343.43(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8293
_cell_measurement_theta_min      2.755
_cell_measurement_theta_max      30.578

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6723
_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            14510
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.756
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3056
_reflns_number_gt                2464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+0.3650P] 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         3056
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.82137(16) 0.52212(11) 0.83330(14) 0.0452(4) Uani 1 1 d . . . . .
H1 H 0.921422 0.536111 0.848298 0.054 Uiso 1 1 calc R U . . .
C2 C 0.76447(19) 0.56103(12) 0.91576(16) 0.0531(4) Uani 1 1 d . . . . .
H2 H 0.824584 0.602117 0.985454 0.064 Uiso 1 1 calc R U . . .
C3 C 0.61609(18) 0.53855(12) 0.89433(16) 0.0533(4) Uani 1 1 d . . . . .
H3 H 0.577965 0.563717 0.951616 0.064 Uiso 1 1 calc R U . . .
C4 C 0.52475(16) 0.47990(11) 0.79018(14) 0.0441(3) Uani 1 1 d . . . . .
H4 H 0.425994 0.465737 0.778672 0.053 Uiso 1 1 calc R U . . .
C5 C 0.57691(13) 0.44035(9) 0.69973(12) 0.0326(3) Uani 1 1 d . . . . .
C6 C 0.73086(14) 0.46140(9) 0.72642(12) 0.0344(3) Uani 1 1 d . . . . .
C7 C 0.79336(13) 0.41687(10) 0.64494(13) 0.0355(3) Uani 1 1 d . . . . .
C8 C 0.71383(14) 0.35486(10) 0.54566(13) 0.0344(3) Uani 1 1 d . . . . .
C9 C 0.55525(13) 0.33329(9) 0.50990(13) 0.0341(3) Uani 1 1 d . . . . .
C10 C 0.48543(13) 0.37822(9) 0.58528(12) 0.0316(3) Uani 1 1 d . . . . .
C11 C 0.32577(14) 0.35950(10) 0.54090(13) 0.0364(3) Uani 1 1 d . . . . .
C12 C 0.24582(15) 0.29942(11) 0.43438(15) 0.0465(4) Uani 1 1 d . . . . .
H12 H 0.141767 0.288617 0.407855 0.056 Uiso 1 1 calc R U . . .
C13 C 0.31760(17) 0.25463(12) 0.36578(17) 0.0531(4) Uani 1 1 d . . . . .
H13 H 0.262316 0.213271 0.294704 0.064 Uiso 1 1 calc R U . . .
C14 C 0.46989(16) 0.27127(11) 0.40265(15) 0.0465(4) Uani 1 1 d . . . . .
H14 H 0.517567 0.241131 0.356094 0.056 Uiso 1 1 calc R U . . .
C15 C 0.95289(15) 0.42783(12) 0.65984(15) 0.0476(4) Uani 1 1 d . . . . .
H15A H 0.972623 0.493248 0.644162 0.057 Uiso 1 1 calc R U . . .
H15B H 1.027796 0.408922 0.749836 0.057 Uiso 1 1 calc R U . . .
C16 C 0.81638(14) 0.31401(11) 0.48645(14) 0.0401(3) Uani 1 1 d . . . . .
C17 C 0.76593(18) 0.33458(14) 0.33750(16) 0.0560(4) Uani 1 1 d . . . . .
H17A H 0.672438 0.300727 0.283970 0.084 Uiso 1 1 calc R U . . .
H17B H 0.844716 0.314398 0.312793 0.084 Uiso 1 1 calc R U . . .
H17C H 0.748657 0.401645 0.321382 0.084 Uiso 1 1 calc R U . . .
C18 C 0.8527(2) 0.20944(13) 0.51958(19) 0.0591(4) Uani 1 1 d . . . . .
H18A H 0.759496 0.172985 0.477883 0.089 Uiso 1 1 calc R U . . .
H18B H 0.898053 0.200707 0.616091 0.089 Uiso 1 1 calc R U . . .
H18C H 0.923378 0.188489 0.485720 0.089 Uiso 1 1 calc R U . . .
O1 O 0.25062(11) 0.40395(8) 0.60428(11) 0.0497(3) Uani 1 1 d . . . . .
H1O H 0.153(3) 0.3847(15) 0.570(2) 0.084(7) Uiso 1 1 d . . . . .
O2 O 0.95938(11) 0.36677(9) 0.55977(12) 0.0616(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 1.367(2) . ?
C1 C6 1.4023(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.4141(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.4188(16) . ?
C5 C10 1.4643(18) . ?
C6 C7 1.4292(17) . ?
C7 C8 1.3417(18) . ?
C7 C15 1.4892(16) . ?
C8 C9 1.4402(16) . ?
C8 C16 1.5217(16) . ?
C9 C14 1.4040(19) . ?
C9 C10 1.4287(17) . ?
C10 C11 1.4262(16) . ?
C11 O1 1.3627(16) . ?
C11 C12 1.372(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O2 1.4188(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O2 1.4599(16) . ?
C16 C17 1.515(2) . ?
C16 C18 1.517(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O1 H1O 0.89(2) . ?

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 120.87(13) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 119.28(14) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 121.10(13) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.64(13) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 116.34(12) . . ?
C4 C5 C10 124.75(11) . . ?
C6 C5 C10 118.89(10) . . ?
C1 C6 C5 120.70(11) . . ?
C1 C6 C7 120.70(11) . . ?
C5 C6 C7 118.57(11) . . ?
C8 C7 C6 122.98(11) . . ?
C8 C7 C15 110.55(11) . . ?
C6 C7 C15 126.42(12) . . ?
C7 C8 C9 121.19(11) . . ?
C7 C8 C16 110.15(10) . . ?
C9 C8 C16 128.64(12) . . ?
C14 C9 C10 120.50(11) . . ?
C14 C9 C8 121.38(11) . . ?
C10 C9 C8 118.12(11) . . ?
C11 C10 C9 116.18(11) . . ?
C11 C10 C5 123.80(11) . . ?
C9 C10 C5 120.01(10) . . ?
O1 C11 C12 119.42(11) . . ?
O1 C11 C10 119.04(12) . . ?
C12 C11 C10 121.52(12) . . ?
C11 C12 C13 121.02(12) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.89(14) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 120.84(13) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O2 C15 C7 104.65(11) . . ?
O2 C15 H15A 110.8 . . ?
C7 C15 H15A 110.8 . . ?
O2 C15 H15B 110.8 . . ?
C7 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
O2 C16 C17 105.84(12) . . ?
O2 C16 C18 107.27(12) . . ?
C17 C16 C18 111.95(13) . . ?
O2 C16 C8 102.27(10) . . ?
C17 C16 C8 115.56(12) . . ?
C18 C16 C8 112.86(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 O1 H1O 110.8(14) . . ?
C15 O2 C16 112.22(10) . . ?

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
C6 C1 C2 C3 1.1(3) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 2.7(2) . . . . ?
C3 C4 C5 C10 -179.17(14) . . . . ?
C2 C1 C6 C5 1.2(2) . . . . ?
C2 C1 C6 C7 -176.66(14) . . . . ?
C4 C5 C6 C1 -3.02(19) . . . . ?
C10 C5 C6 C1 178.69(12) . . . . ?
C4 C5 C6 C7 174.90(12) . . . . ?
C10 C5 C6 C7 -3.39(18) . . . . ?
C1 C6 C7 C8 176.84(14) . . . . ?
C5 C6 C7 C8 -1.1(2) . . . . ?
C1 C6 C7 C15 -0.3(2) . . . . ?
C5 C6 C7 C15 -178.19(13) . . . . ?
C6 C7 C8 C9 3.6(2) . . . . ?
C15 C7 C8 C9 -178.91(12) . . . . ?
C6 C7 C8 C16 -175.17(12) . . . . ?
C15 C7 C8 C16 2.34(17) . . . . ?
C7 C8 C9 C14 177.51(14) . . . . ?
C16 C8 C9 C14 -4.0(2) . . . . ?
C7 C8 C9 C10 -1.40(19) . . . . ?
C16 C8 C9 C10 177.10(13) . . . . ?
C14 C9 C10 C11 -2.74(19) . . . . ?
C8 C9 C10 C11 176.17(11) . . . . ?
C14 C9 C10 C5 178.01(12) . . . . ?
C8 C9 C10 C5 -3.07(18) . . . . ?
C4 C5 C10 C11 8.1(2) . . . . ?
C6 C5 C10 C11 -173.75(12) . . . . ?
C4 C5 C10 C9 -172.69(12) . . . . ?
C6 C5 C10 C9 5.44(18) . . . . ?
C9 C10 C11 O1 -176.77(12) . . . . ?
C5 C10 C11 O1 2.45(19) . . . . ?
C9 C10 C11 C12 1.88(19) . . . . ?
C5 C10 C11 C12 -178.90(13) . . . . ?
O1 C11 C12 C13 178.62(14) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C10 C9 C14 C13 1.8(2) . . . . ?
C8 C9 C14 C13 -177.08(15) . . . . ?
C8 C7 C15 O2 0.21(17) . . . . ?
C6 C7 C15 O2 177.62(13) . . . . ?
C7 C8 C16 O2 -3.83(15) . . . . ?
C9 C8 C16 O2 177.54(13) . . . . ?
C7 C8 C16 C17 -118.27(14) . . . . ?
C9 C8 C16 C17 63.1(2) . . . . ?
C7 C8 C16 C18 111.09(14) . . . . ?
C9 C8 C16 C18 -67.53(19) . . . . ?
C7 C15 O2 C16 -2.82(17) . . . . ?
C17 C16 O2 C15 125.40(14) . . . . ?
C18 C16 O2 C15 -114.92(14) . . . . ?
C8 C16 O2 C15 4.03(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O O2 0.89(2) 1.85(2) 2.6943(13) 158(2) 1_455 yes

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.033



