# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_sb1_a
_database_code_depnum_ccdc_archive 'CCDC 2217706'
loop_
_audit_author_name
_audit_author_address
'Jayanta K. Nath'
;S B DEORAH COLLEGE ULUBARI GHY
India
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 O3'
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3525(7)
_cell_length_b                   11.4569(9)
_cell_length_c                   14.7293(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.936(2)
_cell_angle_gamma                90.00
_cell_volume                     1409.31(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      23.92

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2014/2 (Bruker,2014/2)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61407
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         28.57
_reflns_number_total             3584
_reflns_number_gt                2636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.5967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3584
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.79708(15) 0.24285(9) 0.48382(8) 0.0546(3) Uani 1 1 d . . .
O3 O 0.70289(17) 1.01836(9) 0.51455(7) 0.0586(3) Uani 1 1 d . . .
H3A H 0.7374 1.0853 0.5123 0.088 Uiso 1 1 calc R . .
O2 O 0.62336(17) 0.55714(10) 0.84146(8) 0.0610(3) Uani 1 1 d . . .
H2 H 0.6502 0.5419 0.8939 0.092 Uiso 1 1 calc R . .
C18 C 0.72787(15) 0.80659(11) 0.70094(8) 0.0321(3) Uani 1 1 d . . .
C9 C 0.65796(16) 0.69969(12) 0.72956(9) 0.0341(3) Uani 1 1 d . . .
C13 C 0.84156(16) 0.86376(12) 0.75903(9) 0.0372(3) Uani 1 1 d . . .
C10 C 0.69824(18) 0.65675(12) 0.81440(9) 0.0412(3) Uani 1 1 d . . .
C5 C 0.61196(16) 0.52968(11) 0.62201(9) 0.0343(3) Uani 1 1 d . . .
C17 C 0.68601(17) 0.86217(11) 0.61764(9) 0.0369(3) Uani 1 1 d . . .
H17 H 0.6136 0.8263 0.5779 0.044 Uiso 1 1 calc R . .
C16 C 0.75080(19) 0.96760(12) 0.59521(9) 0.0417(3) Uani 1 1 d . . .
C8 C 0.53866(17) 0.63179(12) 0.67189(9) 0.0380(3) Uani 1 1 d . . .
H8A H 0.4898 0.6843 0.6278 0.046 Uiso 1 1 calc R . .
H8B H 0.4545 0.6028 0.7105 0.046 Uiso 1 1 calc R . .
C2 C 0.73948(17) 0.34151(12) 0.52691(9) 0.0381(3) Uani 1 1 d . . .
C15 C 0.8639(2) 1.02289(13) 0.65218(11) 0.0488(4) Uani 1 1 d . . .
H15 H 0.9080 1.0942 0.6356 0.059 Uiso 1 1 calc R . .
C7 C 0.76556(19) 0.45348(12) 0.49740(10) 0.0435(3) Uani 1 1 d . . .
H7 H 0.8258 0.4670 0.4459 0.052 Uiso 1 1 calc R . .
C6 C 0.70122(19) 0.54616(12) 0.54514(10) 0.0431(3) Uani 1 1 d . . .
H6 H 0.7188 0.6218 0.5247 0.052 Uiso 1 1 calc R . .
C14 C 0.90814(19) 0.97115(13) 0.73176(11) 0.0465(4) Uani 1 1 d . . .
H14 H 0.9840 1.0074 0.7691 0.056 Uiso 1 1 calc R . .
C4 C 0.5891(2) 0.41566(13) 0.65050(11) 0.0486(4) Uani 1 1 d . . .
H4 H 0.5306 0.4019 0.7026 0.058 Uiso 1 1 calc R . .
C11 C 0.80951(19) 0.71331(14) 0.87153(10) 0.0462(4) Uani 1 1 d . . .
H11 H 0.8345 0.6823 0.9284 0.055 Uiso 1 1 calc R . .
C12 C 0.88075(18) 0.81331(14) 0.84385(10) 0.0450(4) Uani 1 1 d . . .
H12 H 0.9566 0.8491 0.8814 0.054 Uiso 1 1 calc R . .
C3 C 0.6507(2) 0.32245(13) 0.60383(11) 0.0510(4) Uani 1 1 d . . .
H3 H 0.6326 0.2467 0.6240 0.061 Uiso 1 1 calc R . .
C1 C 0.8881(2) 0.25738(16) 0.40376(12) 0.0638(5) Uani 1 1 d . . .
H1B H 0.8244 0.2968 0.3584 0.096 Uiso 1 1 calc R . .
H1A H 0.9196 0.1823 0.3813 0.096 Uiso 1 1 calc R . .
H1C H 0.9819 0.3029 0.4176 0.096 Uiso 1 1 calc R . .


_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 C2 1.3863(16) . ?
O1 C1 1.4235(19) . ?
O3 C16 1.3764(18) . ?
O3 H3A 0.8200 . ?
O2 C10 1.3640(18) . ?
O2 H2 0.8200 . ?
C18 C17 1.4209(19) . ?
C18 C9 1.4237(19) . ?
C18 C13 1.4270(18) . ?
C9 C10 1.3795(19) . ?
C9 C8 1.5139(19) . ?
C13 C12 1.410(2) . ?
C13 C14 1.411(2) . ?
C10 C11 1.402(2) . ?
C5 C6 1.3787(19) . ?
C5 C4 1.3862(19) . ?
C5 C8 1.5159(18) . ?
C17 C16 1.3663(19) . ?
C17 H17 0.9300 . ?
C16 C15 1.404(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C2 C7 1.3730(19) . ?
C2 C3 1.381(2) . ?
C15 C14 1.359(2) . ?
C15 H15 0.9300 . ?
C7 C6 1.387(2) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C4 C3 1.374(2) . ?
C4 H4 0.9300 . ?
C11 C12 1.357(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C1 H1B 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1C 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
C2 O1 C1 118.56(12) . . ?
C16 O3 H3A 109.5 . . ?
C10 O2 H2 109.5 . . ?
C17 C18 C9 123.02(12) . . ?
C17 C18 C13 117.65(12) . . ?
C9 C18 C13 119.30(12) . . ?
C10 C9 C18 118.68(12) . . ?
C10 C9 C8 118.27(12) . . ?
C18 C9 C8 123.04(12) . . ?
C12 C13 C14 121.51(13) . . ?
C12 C13 C18 119.05(13) . . ?
C14 C13 C18 119.40(13) . . ?
O2 C10 C9 117.18(13) . . ?
O2 C10 C11 120.93(13) . . ?
C9 C10 C11 121.89(14) . . ?
C6 C5 C4 117.17(13) . . ?
C6 C5 C8 121.36(12) . . ?
C4 C5 C8 121.46(12) . . ?
C16 C17 C18 120.80(13) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C16 O3 118.13(13) . . ?
C17 C16 C15 121.31(14) . . ?
O3 C16 C15 120.56(13) . . ?
C9 C8 C5 113.65(11) . . ?
C9 C8 H8A 108.8 . . ?
C5 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C7 C2 C3 119.82(13) . . ?
C7 C2 O1 123.97(13) . . ?
C3 C2 O1 116.20(12) . . ?
C14 C15 C16 119.30(14) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C2 C7 C6 119.35(13) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C5 C6 C7 122.05(13) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C15 C14 C13 121.52(14) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C3 C4 C5 121.75(13) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C12 C11 C10 119.98(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.04(14) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C4 C3 C2 119.85(13) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.57
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_aa_a
_database_code_depnum_ccdc_archive 'CCDC 2217708'
loop_
_audit_author_name
_audit_author_address
'Jayanta K. Nath'
;S B DEORAH COLLEGE ULUBARI GHY
India
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   5.695(3)
_cell_length_b                   15.637(8)
_cell_length_c                   15.874(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1413.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1026
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      26.75

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4067
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2014/2 (Bruker,2014/2)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39704
_diffrn_reflns_av_R_equivalents  0.2794
_diffrn_reflns_av_sigmaI/netI    0.2440
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         30.36
_reflns_number_total             4164
_reflns_number_gt                1239
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_number_reflns         4164
_refine_ls_number_parameters     235
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2664
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2597
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.139
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5608(6) 0.3771(2) -0.0802(2) 0.0865(11) Uani 1 1 d . . .
O1 O 0.6503(7) 0.4978(2) 0.3531(2) 0.0973(12) Uani 1 1 d D . .
C15 C 0.5073(9) 0.3711(3) 0.0047(3) 0.0695(12) Uani 1 1 d . . .
C17 C 0.6416(9) 0.4006(3) 0.1448(3) 0.0718(12) Uani 1 1 d . . .
C10 C 0.5892(8) 0.3509(3) 0.3281(3) 0.0704(13) Uani 1 1 d . . .
C12 C 0.4369(8) 0.3692(3) 0.1788(3) 0.0683(12) Uani 1 1 d . . .
C14 C 0.3054(11) 0.3376(3) 0.0370(4) 0.0825(16) Uani 1 1 d . . .
C16 C 0.6751(10) 0.4024(3) 0.0586(3) 0.0762(13) Uani 1 1 d . . .
C4 C 0.8542(10) 0.2447(3) 0.3926(3) 0.0783(14) Uani 1 1 d . . .
C1 C 0.7165(10) 0.4147(3) 0.3668(3) 0.0802(14) Uani 1 1 d . . .
C9 C 0.6538(9) 0.2641(3) 0.3424(3) 0.0722(13) Uani 1 1 d . . .
C11 C 0.3835(10) 0.3730(4) 0.2720(3) 0.0775(13) Uani 1 1 d . . .
C2 C 0.9078(9) 0.3956(4) 0.4180(3) 0.0785(14) Uani 1 1 d . . .
C3 C 0.9772(10) 0.3126(4) 0.4301(3) 0.0828(15) Uani 1 1 d . . .
C7 C 0.5890(11) 0.1112(4) 0.3243(4) 0.0887(15) Uani 1 1 d . . .
C8 C 0.5279(10) 0.1945(3) 0.3082(3) 0.0810(15) Uani 1 1 d . . .
C5 C 0.9137(12) 0.1569(4) 0.4058(4) 0.0879(17) Uani 1 1 d . . .
C13 C 0.2718(10) 0.3366(3) 0.1232(4) 0.0796(15) Uani 1 1 d . . .
C6 C 0.7837(14) 0.0929(4) 0.3731(4) 0.0956(17) Uani 1 1 d . . .
C18 C 0.3759(11) 0.3569(4) -0.1392(3) 0.1066(19) Uani 1 1 d . . .
H18A H 0.3232 0.2994 -0.1299 0.160 Uiso 1 1 calc R . .
H18B H 0.4344 0.3622 -0.1956 0.160 Uiso 1 1 calc R . .
H18C H 0.2472 0.3957 -0.1312 0.160 Uiso 1 1 calc R . .
H2 H 0.994(7) 0.444(3) 0.446(3) 0.074(13) Uiso 1 1 d . . .
H3 H 1.128(11) 0.301(4) 0.465(3) 0.13(2) Uiso 1 1 d . . .
H8 H 0.368(8) 0.204(3) 0.275(3) 0.082(14) Uiso 1 1 d . . .
H7 H 0.506(8) 0.065(3) 0.297(3) 0.080(15) Uiso 1 1 d . . .
H5 H 1.042(8) 0.154(3) 0.437(3) 0.082(18) Uiso 1 1 d . . .
H6 H 0.837(9) 0.025(3) 0.388(3) 0.113(17) Uiso 1 1 d . . .
H11A H 0.244(11) 0.336(3) 0.289(3) 0.111(19) Uiso 1 1 d . . .
H11B H 0.336(7) 0.429(2) 0.282(2) 0.059(12) Uiso 1 1 d . . .
H14 H 0.199(10) 0.315(3) 0.002(3) 0.097(18) Uiso 1 1 d . . .
H13 H 0.109(11) 0.314(3) 0.146(3) 0.097(15) Uiso 1 1 d . . .
H16 H 0.816(8) 0.428(2) 0.038(3) 0.070(13) Uiso 1 1 d . . .
H17 H 0.772(9) 0.421(3) 0.184(3) 0.084(14) Uiso 1 1 d . . .
H1 H 0.767(12) 0.539(5) 0.370(5) 0.22(4) Uiso 1 1 d 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
O2 C15 1.385(5) . ?
O2 C18 1.444(6) . ?
O1 C1 1.370(6) . ?
O1 H1 0.97(2) . ?
C15 C14 1.363(7) . ?
C15 C16 1.373(7) . ?
C17 C12 1.375(6) . ?
C17 C16 1.381(6) . ?
C17 H17 1.02(5) . ?
C10 C1 1.377(7) . ?
C10 C9 1.425(6) . ?
C10 C11 1.512(7) . ?
C12 C13 1.387(7) . ?
C12 C11 1.511(7) . ?
C14 C13 1.382(7) . ?
C14 H14 0.90(6) . ?
C16 H16 0.96(4) . ?
C4 C3 1.405(7) . ?
C4 C9 1.424(6) . ?
C4 C5 1.428(7) . ?
C1 C2 1.393(7) . ?
C9 C8 1.411(7) . ?
C11 H11A 1.02(6) . ?
C11 H11B 0.94(4) . ?
C2 C3 1.370(7) . ?
C2 H2 1.01(4) . ?
C3 H3 1.04(6) . ?
C7 C8 1.372(7) . ?
C7 C6 1.383(8) . ?
C7 H7 0.96(5) . ?
C8 H8 1.06(4) . ?
C5 C6 1.348(8) . ?
C5 H5 0.89(5) . ?
C13 H13 1.05(6) . ?
C6 H6 1.13(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C15 O2 C18 117.1(4) . . ?
C1 O1 H1 114(6) . . ?
C14 C15 C16 119.3(5) . . ?
C14 C15 O2 125.3(5) . . ?
C16 C15 O2 115.5(4) . . ?
C12 C17 C16 120.9(5) . . ?
C12 C17 H17 119(3) . . ?
C16 C17 H17 120(3) . . ?
C1 C10 C9 118.9(5) . . ?
C1 C10 C11 120.4(5) . . ?
C9 C10 C11 120.7(5) . . ?
C17 C12 C13 117.1(5) . . ?
C17 C12 C11 122.8(5) . . ?
C13 C12 C11 120.1(5) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 119(3) . . ?
C13 C14 H14 121(3) . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 122(3) . . ?
C17 C16 H16 117(3) . . ?
C3 C4 C9 118.4(5) . . ?
C3 C4 C5 123.1(5) . . ?
C9 C4 C5 118.5(5) . . ?
O1 C1 C10 118.1(5) . . ?
O1 C1 C2 120.8(5) . . ?
C10 C1 C2 121.1(5) . . ?
C8 C9 C4 117.3(5) . . ?
C8 C9 C10 122.8(5) . . ?
C4 C9 C10 119.9(5) . . ?
C12 C11 C10 114.3(5) . . ?
C12 C11 H11A 113(3) . . ?
C10 C11 H11A 109(3) . . ?
C12 C11 H11B 105(2) . . ?
C10 C11 H11B 110(2) . . ?
H11A C11 H11B 105(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 121(2) . . ?
C1 C2 H2 118(2) . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119(3) . . ?
C4 C3 H3 120(3) . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 120(3) . . ?
C6 C7 H7 119(3) . . ?
C7 C8 C9 122.1(6) . . ?
C7 C8 H8 117(2) . . ?
C9 C8 H8 121(2) . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 H5 129(3) . . ?
C4 C5 H5 109(3) . . ?
C14 C13 C12 122.2(6) . . ?
C14 C13 H13 118(3) . . ?
C12 C13 H13 120(3) . . ?
C5 C6 C7 120.1(6) . . ?
C5 C6 H6 118(2) . . ?
C7 C6 H6 122(2) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C18 O2 C15 C14 8.8(7) . . . . ?
C18 O2 C15 C16 -171.0(4) . . . . ?
C16 C17 C12 C13 2.5(7) . . . . ?
C16 C17 C12 C11 -174.6(4) . . . . ?
C16 C15 C14 C13 0.9(7) . . . . ?
O2 C15 C14 C13 -179.0(4) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
O2 C15 C16 C17 179.5(4) . . . . ?
C12 C17 C16 C15 -1.4(7) . . . . ?
C9 C10 C1 O1 -179.3(4) . . . . ?
C11 C10 C1 O1 0.3(7) . . . . ?
C9 C10 C1 C2 1.0(7) . . . . ?
C11 C10 C1 C2 -179.4(5) . . . . ?
C3 C4 C9 C8 -177.5(4) . . . . ?
C5 C4 C9 C8 -0.6(6) . . . . ?
C3 C4 C9 C10 2.9(6) . . . . ?
C5 C4 C9 C10 179.9(4) . . . . ?
C1 C10 C9 C8 177.4(5) . . . . ?
C11 C10 C9 C8 -2.2(7) . . . . ?
C1 C10 C9 C4 -3.1(6) . . . . ?
C11 C10 C9 C4 177.3(4) . . . . ?
C17 C12 C11 C10 -42.2(7) . . . . ?
C13 C12 C11 C10 140.7(5) . . . . ?
C1 C10 C11 C12 100.9(6) . . . . ?
C9 C10 C11 C12 -79.4(6) . . . . ?
O1 C1 C2 C3 -178.5(5) . . . . ?
C10 C1 C2 C3 1.3(7) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C9 C4 C3 C2 -0.7(7) . . . . ?
C5 C4 C3 C2 -177.5(5) . . . . ?
C6 C7 C8 C9 -2.1(8) . . . . ?
C4 C9 C8 C7 2.1(7) . . . . ?
C10 C9 C8 C7 -178.4(5) . . . . ?
C3 C4 C5 C6 175.8(5) . . . . ?
C9 C4 C5 C6 -1.0(7) . . . . ?
C15 C14 C13 C12 0.3(7) . . . . ?
C17 C12 C13 C14 -2.0(7) . . . . ?
C11 C12 C13 C14 175.2(5) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C8 C7 C6 C5 0.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        30.36
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_rs22_a
_database_code_depnum_ccdc_archive 'CCDC 2217707'
loop_
_audit_author_name
_audit_author_address
'Jayanta K. Nath'
;S B DEORAH COLLEGE ULUBARI GHY
India
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H15 Br O2'
_chemical_formula_sum            'C18 H15 Br O2'
_chemical_formula_weight         343.20

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'
Br Br -0.2901 2.4595 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.974(7)
_cell_length_b                   5.729(3)
_cell_length_c                   18.827(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.690(11)
_cell_angle_gamma                90.00
_cell_volume                     1496.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3884
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      17.95

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4231
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2014/2 (Bruker,2014/2)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60131
_diffrn_reflns_av_R_equivalents  0.1932
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         29.05
_reflns_number_total             3960
_reflns_number_gt                1847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.5266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3960
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.67323(4) 0.36746(11) 0.49727(3) 0.0706(3) Uani 1 1 d . . .
O1 O 0.0596(3) 0.8917(7) 0.4333(2) 0.0675(10) Uani 1 1 d . . .
O2 O 0.1623(3) 0.7674(8) 0.0979(2) 0.0740(11) Uani 1 1 d . . .
H2 H 0.1685 0.9076 0.0930 0.111 Uiso 1 1 calc R . .
C5 C 0.1968(3) 0.9633(8) 0.2954(3) 0.0426(10) Uani 1 1 d . . .
C13 C 0.4206(3) 0.4860(8) 0.2793(3) 0.0423(10) Uani 1 1 d . . .
C14 C 0.5075(3) 0.3902(8) 0.3403(3) 0.0479(11) Uani 1 1 d . . .
H14 H 0.5322 0.2561 0.3297 0.057 Uiso 1 1 calc R . .
C2 C 0.0999(4) 0.9079(9) 0.3826(3) 0.0511(12) Uani 1 1 d . . .
C15 C 0.5560(4) 0.4946(8) 0.4157(3) 0.0487(11) Uani 1 1 d . . .
C18 C 0.3806(3) 0.6893(8) 0.2951(3) 0.0429(11) Uani 1 1 d . . .
C12 C 0.3702(4) 0.3856(8) 0.1995(3) 0.0516(12) Uani 1 1 d . . .
H12 H 0.3948 0.2536 0.1874 0.062 Uiso 1 1 calc R . .
C6 C 0.1371(4) 0.7753(9) 0.2822(3) 0.0552(13) Uani 1 1 d . . .
H6 H 0.1291 0.6648 0.2432 0.066 Uiso 1 1 calc R . .
C9 C 0.2925(3) 0.7861(9) 0.2334(3) 0.0471(11) Uani 1 1 d . . .
C3 C 0.1574(4) 1.1000(9) 0.3962(3) 0.0535(13) Uani 1 1 d . . .
H3 H 0.1640 1.2116 0.4346 0.064 Uiso 1 1 calc R . .
C4 C 0.2049(4) 1.1262(8) 0.3531(3) 0.0518(12) Uani 1 1 d . . .
H4 H 0.2437 1.2567 0.3626 0.062 Uiso 1 1 calc R . .
C7 C 0.0887(4) 0.7464(10) 0.3253(3) 0.0553(13) Uani 1 1 d . . .
H7 H 0.0488 0.6180 0.3154 0.066 Uiso 1 1 calc R . .
C11 C 0.2875(4) 0.4816(10) 0.1417(3) 0.0552(13) Uani 1 1 d . . .
H11 H 0.2562 0.4163 0.0896 0.066 Uiso 1 1 calc R . .
C16 C 0.5185(4) 0.6938(9) 0.4329(3) 0.0561(13) Uani 1 1 d . . .
H16 H 0.5514 0.7624 0.4844 0.067 Uiso 1 1 calc R . .
C8 C 0.2497(4) 1.0001(9) 0.2485(3) 0.0542(12) Uani 1 1 d . . .
H8A H 0.2054 1.0695 0.1961 0.065 Uiso 1 1 calc R . .
H8B H 0.3011 1.1118 0.2782 0.065 Uiso 1 1 calc R . .
C10 C 0.2473(4) 0.6783(9) 0.1581(3) 0.0552(13) Uani 1 1 d . . .
C17 C 0.4341(4) 0.7869(9) 0.3744(3) 0.0550(13) Uani 1 1 d . . .
H17 H 0.4104 0.9198 0.3869 0.066 Uiso 1 1 calc R . .
C1 C -0.0183(4) 0.7380(14) 0.4090(4) 0.087(2) Uani 1 1 d . . .
H1A H -0.0689 0.7799 0.3554 0.131 Uiso 1 1 calc R . .
H1B H -0.0419 0.7477 0.4470 0.131 Uiso 1 1 calc R . .
H1C H 0.0024 0.5813 0.4081 0.131 Uiso 1 1 calc R . .


_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 C15 1.884(5) . ?
O1 C2 1.392(6) . ?
O1 C1 1.404(7) . ?
O2 C10 1.365(6) . ?
O2 H2 0.8200 . ?
C5 C6 1.377(7) . ?
C5 C4 1.388(7) . ?
C5 C8 1.510(6) . ?
C13 C14 1.403(6) . ?
C13 C12 1.429(6) . ?
C13 C18 1.429(6) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C2 C7 1.363(7) . ?
C2 C3 1.374(7) . ?
C15 C16 1.399(7) . ?
C18 C17 1.417(7) . ?
C18 C9 1.420(7) . ?
C12 C11 1.345(7) . ?
C12 H12 0.9300 . ?
C6 C7 1.380(7) . ?
C6 H6 0.9300 . ?
C9 C10 1.378(7) . ?
C9 C8 1.498(7) . ?
C3 C4 1.367(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C11 C10 1.406(7) . ?
C11 H11 0.9300 . ?
C16 C17 1.359(7) . ?
C16 H16 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 H17 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C2 O1 C1 117.1(4) . . ?
C10 O2 H2 109.5 . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C8 122.9(4) . . ?
C4 C5 C8 120.1(4) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 C18 120.8(4) . . ?
C12 C13 C18 118.0(4) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C7 C2 C3 120.3(5) . . ?
C7 C2 O1 124.9(5) . . ?
C3 C2 O1 114.7(4) . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 Br1 119.9(4) . . ?
C16 C15 Br1 119.5(4) . . ?
C17 C18 C9 122.9(4) . . ?
C17 C18 C13 116.2(4) . . ?
C9 C18 C13 120.8(4) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C10 C9 C18 118.0(5) . . ?
C10 C9 C8 120.4(5) . . ?
C18 C9 C8 121.6(4) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C2 C7 C6 119.4(5) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C9 C8 C5 115.9(4) . . ?
C9 C8 H8A 108.3 . . ?
C5 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C5 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
O2 C10 C9 119.1(5) . . ?
O2 C10 C11 119.5(5) . . ?
C9 C10 C11 121.5(5) . . ?
C16 C17 C18 122.5(5) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
C12 C13 C14 C15 177.8(4) . . . . ?
C18 C13 C14 C15 -1.2(7) . . . . ?
C1 O1 C2 C7 -19.0(8) . . . . ?
C1 O1 C2 C3 163.7(5) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
C13 C14 C15 Br1 -179.5(3) . . . . ?
C14 C13 C18 C17 0.7(6) . . . . ?
C12 C13 C18 C17 -178.4(4) . . . . ?
C14 C13 C18 C9 -179.9(4) . . . . ?
C12 C13 C18 C9 1.1(6) . . . . ?
C14 C13 C12 C11 -179.4(4) . . . . ?
C18 C13 C12 C11 -0.3(7) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
C8 C5 C6 C7 -179.4(5) . . . . ?
C17 C18 C9 C10 179.2(4) . . . . ?
C13 C18 C9 C10 -0.2(7) . . . . ?
C17 C18 C9 C8 -0.2(7) . . . . ?
C13 C18 C9 C8 -179.6(4) . . . . ?
C7 C2 C3 C4 -1.2(8) . . . . ?
O1 C2 C3 C4 176.3(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C6 C5 C4 C3 1.2(7) . . . . ?
C8 C5 C4 C3 179.4(5) . . . . ?
C3 C2 C7 C6 1.2(8) . . . . ?
O1 C2 C7 C6 -176.1(5) . . . . ?
C5 C6 C7 C2 0.1(8) . . . . ?
C13 C12 C11 C10 -1.3(7) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
Br1 C15 C16 C17 179.9(4) . . . . ?
C10 C9 C8 C5 101.7(5) . . . . ?
C18 C9 C8 C5 -78.9(6) . . . . ?
C6 C5 C8 C9 -40.9(6) . . . . ?
C4 C5 C8 C9 141.0(5) . . . . ?
C18 C9 C10 O2 179.7(4) . . . . ?
C8 C9 C10 O2 -0.9(7) . . . . ?
C18 C9 C10 C11 -1.4(7) . . . . ?
C8 C9 C10 C11 178.0(5) . . . . ?
C12 C11 C10 O2 -178.9(5) . . . . ?
C12 C11 C10 C9 2.2(8) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C9 C18 C17 C16 -179.7(5) . . . . ?
C13 C18 C17 C16 -0.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        29.05
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_kkb_rs50_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2220406'
loop_
_audit_author_name
_audit_author_address
'Jayanta K. Nath'
;S B DEORAH COLLEGE ULUBARI GHY
India
;
_audit_update_record             
;
2022-11-17 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 O4'
_chemical_formula_sum            'C20 H18 O4'
_chemical_formula_weight         322.34

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'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.610(2)
_cell_length_b                   12.799(3)
_cell_length_c                   14.258(3)
_cell_angle_alpha                63.537(5)
_cell_angle_beta                 72.847(5)
_cell_angle_gamma                80.933(5)
_cell_volume                     1655.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7077
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SADABS-2014/2 (Bruker,2014/2)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47343
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.94
_reflns_number_total             7833
_reflns_number_gt                4026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

DFIX 0.82 0.02 O5 H5A  O5 H5A
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7833
_refine_ls_number_parameters     442
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1983
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.12234(14) 0.46627(15) 0.21445(15) 0.0665(5) Uani 1 1 d . . .
H1 H 0.0819 0.4401 0.1890 0.100 Uiso 1 1 calc R . .
O2 O 0.28334(17) 1.04011(14) 0.03513(14) 0.0732(5) Uani 1 1 d . . .
O3 O 0.91757(16) 0.30222(16) 0.04586(14) 0.0702(5) Uani 1 1 d . . .
O8 O -0.09588(16) -0.19374(15) 0.56120(14) 0.0692(5) Uani 1 1 d . . .
O6 O 0.2711(2) 0.54874(16) 0.52523(15) 0.0821(6) Uani 1 1 d . . .
O4 O 0.97207(16) 0.39129(17) 0.13072(16) 0.0818(6) Uani 1 1 d . . .
O7 O -0.24841(18) -0.09853(17) 0.64093(17) 0.0819(6) Uani 1 1 d . . .
O5 O 0.50807(19) -0.02517(19) 0.72192(18) 0.0836(6) Uani 1 1 d D . .
C2 C 0.2869(2) 0.68011(18) 0.22006(17) 0.0483(5) Uani 1 1 d . . .
C3 C 0.5225(2) 0.38448(17) 0.13019(16) 0.0445(5) Uani 1 1 d . . .
C4 C 0.3388(2) 0.47988(17) 0.21950(17) 0.0464(5) Uani 1 1 d . . .
C5 C 0.6569(2) 0.35609(18) 0.10300(17) 0.0496(5) Uani 1 1 d . . .
H5 H 0.6857 0.3110 0.0640 0.060 Uiso 1 1 calc R . .
C6 C 0.1777(2) -0.03986(18) 0.69999(17) 0.0478(5) Uani 1 1 d . . .
C7 C 0.2058(2) -0.10820(18) 0.64013(17) 0.0479(5) Uani 1 1 d . . .
C8 C 0.4758(2) 0.45261(17) 0.19079(17) 0.0462(5) Uani 1 1 d . . .
C9 C 0.2201(2) 0.7348(2) 0.13967(18) 0.0556(6) Uani 1 1 d . . .
H9 H 0.1741 0.6897 0.1254 0.067 Uiso 1 1 calc R . .
C10 C 0.2534(2) 0.44012(18) 0.18608(18) 0.0496(5) Uani 1 1 d . . .
C11 C 0.2883(2) 0.92243(19) 0.09969(19) 0.0542(6) Uani 1 1 d . . .
C12 C 0.1022(2) -0.13571(18) 0.61311(18) 0.0524(5) Uani 1 1 d . . .
H12 H 0.1205 -0.1812 0.5746 0.063 Uiso 1 1 calc R . .
C13 C 0.4296(2) 0.34606(18) 0.09935(18) 0.0522(6) Uani 1 1 d . . .
H13 H 0.4586 0.3017 0.0597 0.063 Uiso 1 1 calc R . .
C14 C 0.2594(2) 0.1906(2) 0.72102(18) 0.0549(6) Uani 1 1 d . . .
C15 C 0.7479(2) 0.39316(18) 0.13250(18) 0.0507(5) Uani 1 1 d . . .
C16 C -0.0249(2) -0.09743(18) 0.64181(17) 0.0498(5) Uani 1 1 d . . .
C17 C 0.2998(2) 0.37299(18) 0.12662(18) 0.0530(6) Uani 1 1 d . . .
H17 H 0.2404 0.3467 0.1057 0.064 Uiso 1 1 calc R . .
C18 C 0.5726(2) 0.49014(19) 0.21932(19) 0.0558(6) Uani 1 1 d . . .
H18 H 0.5458 0.5356 0.2580 0.067 Uiso 1 1 calc R . .
C19 C 0.2829(2) -0.01213(19) 0.72795(18) 0.0530(6) Uani 1 1 d . . .
C20 C 0.2845(2) 0.54947(18) 0.28595(17) 0.0533(6) Uani 1 1 d . . .
H20A H 0.1942 0.5276 0.3256 0.064 Uiso 1 1 calc R . .
H20B H 0.3354 0.5286 0.3386 0.064 Uiso 1 1 calc R . .
C21 C -0.1344(2) -0.1286(2) 0.61532(19) 0.0574(6) Uani 1 1 d . . .
C22 C 0.3537(2) 0.7511(2) 0.2384(2) 0.0590(6) Uani 1 1 d . . .
H22 H 0.3994 0.7169 0.2921 0.071 Uiso 1 1 calc R . .
C23 C 0.0463(2) -0.0003(2) 0.72710(18) 0.0571(6) Uani 1 1 d . . .
H23 H 0.0262 0.0459 0.7651 0.069 Uiso 1 1 calc R . .
C24 C -0.0524(2) -0.0279(2) 0.69910(18) 0.0566(6) Uani 1 1 d . . .
H24 H -0.1382 -0.0004 0.7181 0.068 Uiso 1 1 calc R . .
C25 C 0.2601(3) 0.4322(2) 0.5917(2) 0.0613(6) Uani 1 1 d . . .
C26 C 0.2199(2) 0.8535(2) 0.08039(19) 0.0590(6) Uani 1 1 d . . .
H26 H 0.1736 0.8879 0.0271 0.071 Uiso 1 1 calc R . .
C27 C 0.3550(2) 0.8709(2) 0.1798(2) 0.0599(6) Uani 1 1 d . . .
H27 H 0.4003 0.9163 0.1943 0.072 Uiso 1 1 calc R . .
C28 C 0.7022(2) 0.46172(19) 0.19196(19) 0.0582(6) Uani 1 1 d . . .
H28 H 0.7623 0.4876 0.2125 0.070 Uiso 1 1 calc R . .
C29 C 0.3710(2) 0.2447(2) 0.6408(2) 0.0630(6) Uani 1 1 d . . .
H29 H 0.4468 0.1996 0.6299 0.076 Uiso 1 1 calc R . .
C30 C 0.8884(2) 0.3639(2) 0.10427(19) 0.0560(6) Uani 1 1 d . . .
C31 C 0.2587(2) 0.0617(2) 0.79062(19) 0.0616(6) Uani 1 1 d . . .
H31A H 0.1740 0.0424 0.8435 0.074 Uiso 1 1 calc R . .
H31B H 0.3261 0.0418 0.8299 0.074 Uiso 1 1 calc R . .
C32 C 0.4080(2) -0.0529(2) 0.69527(19) 0.0590(6) Uani 1 1 d . . .
C33 C 0.3367(2) -0.1467(2) 0.6086(2) 0.0606(6) Uani 1 1 d . . .
H33 H 0.3554 -0.1914 0.5693 0.073 Uiso 1 1 calc R . .
C34 C 0.1501(3) 0.2622(2) 0.7326(2) 0.0696(7) Uani 1 1 d . . .
H34 H 0.0736 0.2288 0.7848 0.084 Uiso 1 1 calc R . .
C35 C 0.3715(2) 0.3627(2) 0.5777(2) 0.0676(7) Uani 1 1 d . . .
H35 H 0.4475 0.3965 0.5250 0.081 Uiso 1 1 calc R . .
C36 C 0.4355(2) -0.1190(2) 0.6352(2) 0.0641(6) Uani 1 1 d . . .
H36 H 0.5217 -0.1440 0.6133 0.077 Uiso 1 1 calc R . .
C37 C 0.3582(3) 1.1143(2) 0.0472(2) 0.0755(8) Uani 1 1 d . . .
H37A H 0.3225 1.1146 0.1173 0.113 Uiso 1 1 calc R . .
H37B H 0.3544 1.1922 -0.0080 0.113 Uiso 1 1 calc R . .
H37C H 0.4484 1.0861 0.0404 0.113 Uiso 1 1 calc R . .
C38 C 0.1490(3) 0.3814(2) 0.6700(2) 0.0733(7) Uani 1 1 d . . .
H38 H 0.0734 0.4267 0.6811 0.088 Uiso 1 1 calc R . .
C39 C -0.1969(3) -0.2287(2) 0.5323(2) 0.0799(8) Uani 1 1 d . . .
H39A H -0.2563 -0.2796 0.5969 0.120 Uiso 1 1 calc R . .
H39B H -0.1564 -0.2691 0.4875 0.120 Uiso 1 1 calc R . .
H39C H -0.2449 -0.1608 0.4933 0.120 Uiso 1 1 calc R . .
C40 C 1.0541(3) 0.2683(3) 0.0151(3) 0.0863(9) Uani 1 1 d . . .
H40A H 1.1058 0.3368 -0.0284 0.129 Uiso 1 1 calc R . .
H40B H 1.0625 0.2237 -0.0258 0.129 Uiso 1 1 calc R . .
H40C H 1.0848 0.2217 0.0790 0.129 Uiso 1 1 calc R . .
C41 C 0.1518(4) 0.6185(3) 0.5256(3) 0.1120(12) Uani 1 1 d . . .
H41A H 0.0894 0.5871 0.5087 0.168 Uiso 1 1 calc R . .
H41B H 0.1702 0.6972 0.4723 0.168 Uiso 1 1 calc R . .
H41C H 0.1155 0.6181 0.5959 0.168 Uiso 1 1 calc R . .
H5A H 0.578(2) -0.052(3) 0.697(2) 0.101(12) Uiso 1 1 d 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
O1 C10 1.360(3) . ?
O1 H1 0.8200 . ?
O2 C11 1.374(3) . ?
O2 C37 1.424(3) . ?
O3 C30 1.330(3) . ?
O3 C40 1.441(3) . ?
O8 C21 1.318(3) . ?
O8 C39 1.448(3) . ?
O6 C25 1.367(3) . ?
O6 C41 1.430(4) . ?
O4 C30 1.211(2) . ?
O7 C21 1.209(3) . ?
O5 C32 1.370(3) . ?
O5 H5A 0.821(13) . ?
C2 C9 1.383(3) . ?
C2 C22 1.386(3) . ?
C2 C20 1.509(3) . ?
C3 C5 1.398(3) . ?
C3 C13 1.416(2) . ?
C3 C8 1.427(3) . ?
C4 C10 1.387(3) . ?
C4 C8 1.421(3) . ?
C4 C20 1.514(3) . ?
C5 C15 1.376(3) . ?
C5 H5 0.9300 . ?
C6 C23 1.409(3) . ?
C6 C7 1.420(3) . ?
C6 C19 1.429(3) . ?
C7 C12 1.405(3) . ?
C7 C33 1.409(3) . ?
C8 C18 1.423(3) . ?
C9 C26 1.371(3) . ?
C9 H9 0.9300 . ?
C10 C17 1.403(3) . ?
C11 C27 1.378(3) . ?
C11 C26 1.384(3) . ?
C12 C16 1.368(3) . ?
C12 H12 0.9300 . ?
C13 C17 1.350(3) . ?
C13 H13 0.9300 . ?
C14 C34 1.378(3) . ?
C14 C29 1.393(3) . ?
C14 C31 1.500(3) . ?
C15 C28 1.418(3) . ?
C15 C30 1.460(3) . ?
C16 C24 1.404(3) . ?
C16 C21 1.480(3) . ?
C17 H17 0.9300 . ?
C18 C28 1.352(3) . ?
C18 H18 0.9300 . ?
C19 C32 1.373(3) . ?
C19 C31 1.516(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C27 1.381(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C38 1.370(4) . ?
C25 C35 1.384(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C35 1.371(3) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C36 1.398(3) . ?
C33 C36 1.356(3) . ?
C33 H33 0.9300 . ?
C34 C38 1.382(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
C10 O1 H1 109.5 . . ?
C11 O2 C37 118.00(19) . . ?
C30 O3 C40 117.17(19) . . ?
C21 O8 C39 117.0(2) . . ?
C25 O6 C41 116.7(2) . . ?
C32 O5 H5A 109(2) . . ?
C9 C2 C22 116.8(2) . . ?
C9 C2 C20 121.34(18) . . ?
C22 C2 C20 121.80(19) . . ?
C5 C3 C13 121.23(19) . . ?
C5 C3 C8 120.23(17) . . ?
C13 C3 C8 118.54(19) . . ?
C10 C4 C8 118.47(19) . . ?
C10 C4 C20 119.71(19) . . ?
C8 C4 C20 121.82(17) . . ?
C15 C5 C3 121.6(2) . . ?
C15 C5 H5 119.2 . . ?
C3 C5 H5 119.2 . . ?
C23 C6 C7 117.77(18) . . ?
C23 C6 C19 123.0(2) . . ?
C7 C6 C19 119.2(2) . . ?
C12 C7 C33 121.3(2) . . ?
C12 C7 C6 119.1(2) . . ?
C33 C7 C6 119.58(19) . . ?
C4 C8 C18 123.34(19) . . ?
C4 C8 C3 120.00(17) . . ?
C18 C8 C3 116.7(2) . . ?
C26 C9 C2 121.91(19) . . ?
C26 C9 H9 119.0 . . ?
C2 C9 H9 119.0 . . ?
O1 C10 C4 117.97(19) . . ?
O1 C10 C17 120.77(18) . . ?
C4 C10 C17 121.3(2) . . ?
O2 C11 C27 124.86(19) . . ?
O2 C11 C26 115.6(2) . . ?
C27 C11 C26 119.5(2) . . ?
C16 C12 C7 121.9(2) . . ?
C16 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C17 C13 C3 120.93(19) . . ?
C17 C13 H13 119.5 . . ?
C3 C13 H13 119.5 . . ?
C34 C14 C29 116.3(2) . . ?
C34 C14 C31 122.0(2) . . ?
C29 C14 C31 121.7(2) . . ?
C5 C15 C28 118.4(2) . . ?
C5 C15 C30 121.9(2) . . ?
C28 C15 C30 119.76(18) . . ?
C12 C16 C24 119.06(19) . . ?
C12 C16 C21 121.8(2) . . ?
C24 C16 C21 119.2(2) . . ?
C13 C17 C10 120.80(18) . . ?
C13 C17 H17 119.6 . . ?
C10 C17 H17 119.6 . . ?
C28 C18 C8 122.0(2) . . ?
C28 C18 H18 119.0 . . ?
C8 C18 H18 119.0 . . ?
C32 C19 C6 118.2(2) . . ?
C32 C19 C31 120.32(19) . . ?
C6 C19 C31 121.4(2) . . ?
C2 C20 C4 114.18(17) . . ?
C2 C20 H20A 108.7 . . ?
C4 C20 H20A 108.7 . . ?
C2 C20 H20B 108.7 . . ?
C4 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O7 C21 O8 122.7(2) . . ?
O7 C21 C16 123.9(2) . . ?
O8 C21 C16 113.3(2) . . ?
C27 C22 C2 122.4(2) . . ?
C27 C22 H22 118.8 . . ?
C2 C22 H22 118.8 . . ?
C24 C23 C6 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C6 C23 H23 119.1 . . ?
C23 C24 C16 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C16 C24 H24 119.8 . . ?
O6 C25 C38 124.9(2) . . ?
O6 C25 C35 116.1(2) . . ?
C38 C25 C35 119.0(2) . . ?
C9 C26 C11 120.1(2) . . ?
C9 C26 H26 119.9 . . ?
C11 C26 H26 119.9 . . ?
C11 C27 C22 119.28(19) . . ?
C11 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
C18 C28 C15 121.07(18) . . ?
C18 C28 H28 119.5 . . ?
C15 C28 H28 119.5 . . ?
C35 C29 C14 121.6(2) . . ?
C35 C29 H29 119.2 . . ?
C14 C29 H29 119.2 . . ?
O4 C30 O3 122.1(2) . . ?
O4 C30 C15 124.6(2) . . ?
O3 C30 C15 113.25(18) . . ?
C14 C31 C19 113.92(19) . . ?
C14 C31 H31A 108.8 . . ?
C19 C31 H31A 108.8 . . ?
C14 C31 H31B 108.8 . . ?
C19 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
O5 C32 C19 117.7(2) . . ?
O5 C32 C36 119.9(2) . . ?
C19 C32 C36 122.3(2) . . ?
C36 C33 C7 120.5(2) . . ?
C36 C33 H33 119.8 . . ?
C7 C33 H33 119.8 . . ?
C14 C34 C38 123.0(2) . . ?
C14 C34 H34 118.5 . . ?
C38 C34 H34 118.5 . . ?
C29 C35 C25 120.7(2) . . ?
C29 C35 H35 119.7 . . ?
C25 C35 H35 119.7 . . ?
C33 C36 C32 120.1(2) . . ?
C33 C36 H36 119.9 . . ?
C32 C36 H36 119.9 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C38 C34 119.5(3) . . ?
C25 C38 H38 120.3 . . ?
C34 C38 H38 120.3 . . ?
O8 C39 H39A 109.5 . . ?
O8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039

