# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KB1665_0m
_database_code_depnum_ccdc_archive 'CCDC 2449657'
loop_
_audit_author_name
_audit_author_address
'Balasubramanian Sridhar'
;CSIR IICT
India
;
_audit_update_record             
;
2025-05-08 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H18 O3'
_chemical_formula_sum            'C25 H18 O3'
_chemical_formula_weight         366.39

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.6123(6)
_cell_length_b                   9.4715(2)
_cell_length_c                   17.1625(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.1830(10)
_cell_angle_gamma                90
_cell_volume                     3777.83(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6240
_cell_measurement_theta_min      2.322
_cell_measurement_theta_max      24.669

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19757
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4330
_reflns_number_gt                2696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+1.4814P] 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         4330
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.52545(7) 0.6876(2) 0.44175(11) 0.0648(5) Uani 1 1 d . . . . .
H1 H 0.533399 0.598856 0.464271 0.078 Uiso 1 1 calc R U . . .
C2 C 0.47708(8) 0.7584(3) 0.45343(14) 0.0853(6) Uani 1 1 d . . . . .
H2 H 0.452533 0.717133 0.483699 0.102 Uiso 1 1 calc R U . . .
C3 C 0.46422(9) 0.8918(3) 0.42037(15) 0.0919(7) Uani 1 1 d . . . . .
H3 H 0.431253 0.938945 0.428693 0.110 Uiso 1 1 calc R U . . .
C4 C 0.49969(9) 0.9525(2) 0.37626(13) 0.0785(6) Uani 1 1 d . . . . .
H4 H 0.491001 1.041770 0.354924 0.094 Uiso 1 1 calc R U . . .
C5 C 0.54957(7) 0.8827(2) 0.36208(10) 0.0587(5) Uani 1 1 d . . . . .
C6 C 0.56326(7) 0.74735(18) 0.39609(9) 0.0513(4) Uani 1 1 d . . . . .
C7 C 0.61404(7) 0.67753(17) 0.38220(8) 0.0471(4) Uani 1 1 d . . . . .
C8 C 0.64831(7) 0.74050(18) 0.33522(9) 0.0541(4) Uani 1 1 d . . . . .
C9 C 0.63453(9) 0.8747(2) 0.30167(10) 0.0662(5) Uani 1 1 d . . . . .
H9 H 0.658073 0.916210 0.270065 0.079 Uiso 1 1 calc R U . . .
C10 C 0.58698(9) 0.9428(2) 0.31555(11) 0.0683(5) Uani 1 1 d . . . . .
H10 H 0.578685 1.031929 0.293779 0.082 Uiso 1 1 calc R U . . .
C11 C 0.63153(6) 0.54239(17) 0.42131(8) 0.0463(4) Uani 1 1 d . . . . .
C12 C 0.63878(6) 0.41033(16) 0.39451(8) 0.0414(3) Uani 1 1 d . . . . .
C13 C 0.65987(6) 0.32540(16) 0.46421(8) 0.0413(3) Uani 1 1 d . . . . .
C14 C 0.66291(7) 0.41641(17) 0.52791(8) 0.0462(4) Uani 1 1 d . . . . .
C15 C 0.67945(7) 0.37491(19) 0.60586(9) 0.0541(4) Uani 1 1 d . . . . .
H15 H 0.680572 0.438039 0.647610 0.065 Uiso 1 1 calc R U . . .
C16 C 0.69408(7) 0.23595(19) 0.61821(9) 0.0523(4) Uani 1 1 d . . . . .
H16 H 0.705365 0.203507 0.669764 0.063 Uiso 1 1 calc R U . . .
C17 C 0.69248(6) 0.14159(17) 0.55538(8) 0.0467(4) Uani 1 1 d . . . . .
C18 C 0.67475(6) 0.18370(17) 0.47785(8) 0.0442(4) Uani 1 1 d . . . . .
H18 H 0.672783 0.119989 0.436228 0.053 Uiso 1 1 calc R U . . .
C19 C 0.70016(9) -0.09857(19) 0.51769(11) 0.0671(5) Uani 1 1 d . . . . .
H19A H 0.660500 -0.097588 0.492423 0.101 Uiso 1 1 calc R U . . .
H19B H 0.709633 -0.189652 0.540921 0.101 Uiso 1 1 calc R U . . .
H19C H 0.724106 -0.079427 0.479180 0.101 Uiso 1 1 calc R U . . .
C20 C 0.62626(6) 0.36334(16) 0.31123(8) 0.0411(3) Uani 1 1 d . . . . .
C21 C 0.66147(7) 0.26715(18) 0.28229(9) 0.0517(4) Uani 1 1 d . . . . .
H21 H 0.693405 0.231247 0.316017 0.062 Uiso 1 1 calc R U . . .
C22 C 0.65016(8) 0.22336(19) 0.20430(9) 0.0597(5) Uani 1 1 d . . . . .
H22 H 0.674478 0.158931 0.185969 0.072 Uiso 1 1 calc R U . . .
C23 C 0.60329(8) 0.2746(2) 0.15409(9) 0.0626(5) Uani 1 1 d . . . . .
H23 H 0.595439 0.244934 0.101640 0.075 Uiso 1 1 calc R U . . .
C24 C 0.56808(8) 0.3697(2) 0.18148(10) 0.0724(6) Uani 1 1 d . . . . .
H24 H 0.536252 0.405039 0.147297 0.087 Uiso 1 1 calc R U . . .
C25 C 0.57909(7) 0.4141(2) 0.25911(9) 0.0609(5) Uani 1 1 d . . . . .
H25 H 0.554576 0.478860 0.276740 0.073 Uiso 1 1 calc R U . . .
O1 O 0.69770(6) 0.68149(16) 0.31911(8) 0.0702(4) Uani 1 1 d . . . . .
H1O H 0.7045(11) 0.603(3) 0.3462(15) 0.126(10) Uiso 1 1 d . . . . .
O2 O 0.64613(5) 0.54998(11) 0.50308(6) 0.0530(3) Uani 1 1 d . . . . .
O3 O 0.70938(5) 0.00613(12) 0.57754(6) 0.0600(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.369(3) . ?
C1 C6 1.407(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.397(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.411(3) . ?
C5 C6 1.422(2) . ?
C6 C7 1.426(2) . ?
C7 C8 1.375(2) . ?
C7 C11 1.470(2) . ?
C8 O1 1.365(2) . ?
C8 C9 1.409(2) . ?
C9 C10 1.352(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.354(2) . ?
C11 O2 1.3866(16) . ?
C12 C13 1.4544(19) . ?
C12 C20 1.4761(19) . ?
C13 C14 1.384(2) . ?
C13 C18 1.397(2) . ?
C14 O2 1.3709(18) . ?
C14 C15 1.383(2) . ?
C15 C16 1.368(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(2) . ?
C16 H16 0.9300 . ?
C17 O3 1.3771(18) . ?
C17 C18 1.3813(19) . ?
C18 H18 0.9300 . ?
C19 O3 1.417(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.384(2) . ?
C20 C25 1.385(2) . ?
C21 C22 1.381(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O1 H1O 0.88(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.8(2) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C10 122.32(19) . . ?
C4 C5 C6 119.24(19) . . ?
C10 C5 C6 118.44(16) . . ?
C1 C6 C5 118.09(16) . . ?
C1 C6 C7 122.80(16) . . ?
C5 C6 C7 119.10(16) . . ?
C8 C7 C6 119.75(15) . . ?
C8 C7 C11 119.89(14) . . ?
C6 C7 C11 120.27(14) . . ?
O1 C8 C7 123.61(15) . . ?
O1 C8 C9 115.48(16) . . ?
C7 C8 C9 120.89(16) . . ?
C10 C9 C8 119.82(18) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C5 121.97(17) . . ?
C9 C10 H10 119.0 . . ?
C5 C10 H10 119.0 . . ?
C12 C11 O2 111.59(13) . . ?
C12 C11 C7 133.74(13) . . ?
O2 C11 C7 114.61(13) . . ?
C11 C12 C13 106.08(12) . . ?
C11 C12 C20 126.28(13) . . ?
C13 C12 C20 127.62(13) . . ?
C14 C13 C18 119.32(13) . . ?
C14 C13 C12 105.52(13) . . ?
C18 C13 C12 135.13(13) . . ?
O2 C14 C15 125.43(14) . . ?
O2 C14 C13 110.94(12) . . ?
C15 C14 C13 123.61(15) . . ?
C16 C15 C14 116.35(15) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 121.66(14) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
O3 C17 C18 123.97(14) . . ?
O3 C17 C16 114.60(13) . . ?
C18 C17 C16 121.43(15) . . ?
C17 C18 C13 117.61(14) . . ?
C17 C18 H18 121.2 . . ?
C13 C18 H18 121.2 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.52(14) . . ?
C21 C20 C12 121.06(13) . . ?
C25 C20 C12 121.41(14) . . ?
C22 C21 C20 121.34(15) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 120.05(16) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.50(16) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.82(16) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.77(16) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C8 O1 H1O 108.9(18) . . ?
C14 O2 C11 105.85(11) . . ?
C17 O3 C19 116.88(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C10 179.26(19) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
C2 C1 C6 C7 -179.88(16) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C10 C5 C6 C1 -179.38(15) . . . . ?
C4 C5 C6 C7 -179.46(15) . . . . ?
C10 C5 C6 C7 0.1(2) . . . . ?
C1 C6 C7 C8 178.27(15) . . . . ?
C5 C6 C7 C8 -1.2(2) . . . . ?
C1 C6 C7 C11 -5.1(2) . . . . ?
C5 C6 C7 C11 175.50(13) . . . . ?
C6 C7 C8 O1 179.72(14) . . . . ?
C11 C7 C8 O1 3.0(2) . . . . ?
C6 C7 C8 C9 1.2(2) . . . . ?
C11 C7 C8 C9 -175.49(15) . . . . ?
O1 C8 C9 C10 -178.74(16) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C5 -1.0(3) . . . . ?
C4 C5 C10 C9 -179.44(17) . . . . ?
C6 C5 C10 C9 1.0(3) . . . . ?
C8 C7 C11 C12 -64.9(2) . . . . ?
C6 C7 C11 C12 118.44(19) . . . . ?
C8 C7 C11 O2 112.11(16) . . . . ?
C6 C7 C11 O2 -64.55(18) . . . . ?
O2 C11 C12 C13 -0.16(16) . . . . ?
C7 C11 C12 C13 176.91(16) . . . . ?
O2 C11 C12 C20 178.57(13) . . . . ?
C7 C11 C12 C20 -4.4(3) . . . . ?
C11 C12 C13 C14 0.51(16) . . . . ?
C20 C12 C13 C14 -178.19(14) . . . . ?
C11 C12 C13 C18 178.79(16) . . . . ?
C20 C12 C13 C18 0.1(3) . . . . ?
C18 C13 C14 O2 -179.30(13) . . . . ?
C12 C13 C14 O2 -0.70(16) . . . . ?
C18 C13 C14 C15 -0.8(2) . . . . ?
C12 C13 C14 C15 177.84(15) . . . . ?
O2 C14 C15 C16 179.29(15) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 O3 178.94(14) . . . . ?
C15 C16 C17 C18 -1.5(2) . . . . ?
O3 C17 C18 C13 -178.82(13) . . . . ?
C16 C17 C18 C13 1.7(2) . . . . ?
C14 C13 C18 C17 -0.6(2) . . . . ?
C12 C13 C18 C17 -178.68(15) . . . . ?
C11 C12 C20 C21 142.12(16) . . . . ?
C13 C12 C20 C21 -39.4(2) . . . . ?
C11 C12 C20 C25 -37.6(2) . . . . ?
C13 C12 C20 C25 140.84(16) . . . . ?
C25 C20 C21 C22 0.1(2) . . . . ?
C12 C20 C21 C22 -179.64(15) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C21 C20 C25 C24 0.0(3) . . . . ?
C12 C20 C25 C24 179.73(16) . . . . ?
C15 C14 O2 C11 -177.90(15) . . . . ?
C13 C14 O2 C11 0.61(16) . . . . ?
C12 C11 O2 C14 -0.26(16) . . . . ?
C7 C11 O2 C14 -177.94(13) . . . . ?
C18 C17 O3 C19 -9.1(2) . . . . ?
C16 C17 O3 C19 170.47(14) . . . . ?

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 O3 0.88(3) 2.44(3) 3.1212(18) 134(2) 7_656 yes

_refine_diff_density_max         0.149
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_KB1724_0m
_database_code_depnum_ccdc_archive 'CCDC 2449658'
loop_
_audit_author_name
_audit_author_address
'Balasubramanian Sridhar'
;CSIR IICT
India
;
_audit_update_record             
;
2025-05-08 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H17 F O3'
_chemical_formula_sum            'C25 H17 F O3'
_chemical_formula_weight         384.38

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   28.2559(15)
_cell_length_b                   13.6584(8)
_cell_length_c                   10.0502(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.917(3)
_cell_angle_gamma                90
_cell_volume                     3876.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4186
_cell_measurement_theta_min      2.5995
_cell_measurement_theta_max      23.986

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21234
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.600
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4820
_reflns_number_gt                2206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²] 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         4820
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.39472(7) 0.43798(17) 0.0913(2) 0.0814(6) Uani 1 1 d . . . . .
H1 H 0.380132 0.458491 0.168029 0.098 Uiso 1 1 calc R U . . .
C2 C 0.41979(8) 0.50314(19) 0.0201(2) 0.1008(7) Uani 1 1 d . . . . .
H2 H 0.422152 0.567756 0.048713 0.121 Uiso 1 1 calc R U . . .
C3 C 0.44217(9) 0.4745(2) -0.0960(3) 0.1104(8) Uani 1 1 d . . . . .
H3 H 0.459643 0.519603 -0.143232 0.132 Uiso 1 1 calc R U . . .
C4 C 0.43827(8) 0.3807(2) -0.1393(2) 0.0977(8) Uani 1 1 d . . . . .
H4 H 0.452901 0.362432 -0.216974 0.117 Uiso 1 1 calc R U . . .
C5 C 0.41245(6) 0.31020(17) -0.06883(18) 0.0739(6) Uani 1 1 d . . . . .
C6 C 0.39048(6) 0.33869(16) 0.05001(18) 0.0669(5) Uani 1 1 d . . . . .
C7 C 0.36596(6) 0.26695(14) 0.12462(17) 0.0626(5) Uani 1 1 d . . . . .
C8 C 0.36343(6) 0.17237(16) 0.07961(18) 0.0678(5) Uani 1 1 d . . . . .
C9 C 0.38409(7) 0.14465(17) -0.0417(2) 0.0783(6) Uani 1 1 d . . . . .
H9 H 0.381347 0.080629 -0.072472 0.094 Uiso 1 1 calc R U . . .
C10 C 0.40776(7) 0.21207(18) -0.11195(19) 0.0803(6) Uani 1 1 d . . . . .
H10 H 0.421363 0.193360 -0.191015 0.096 Uiso 1 1 calc R U . . .
C11 C 0.34405(6) 0.29296(13) 0.25107(18) 0.0609(5) Uani 1 1 d . . . . .
C12 C 0.35458(6) 0.26777(13) 0.37920(17) 0.0577(5) Uani 1 1 d . . . . .
C13 C 0.31853(6) 0.31289(12) 0.45853(17) 0.0535(4) Uani 1 1 d . . . . .
C14 C 0.28918(6) 0.36365(13) 0.36949(16) 0.0556(5) Uani 1 1 d . . . . .
C15 C 0.25068(6) 0.41809(13) 0.40697(18) 0.0608(5) Uani 1 1 d . . . . .
H15 H 0.231698 0.452816 0.346109 0.073 Uiso 1 1 calc R U . . .
C16 C 0.24261(6) 0.41711(13) 0.53941(18) 0.0574(5) Uani 1 1 d . . . . .
C17 C 0.26977(6) 0.36522(12) 0.63433(17) 0.0557(4) Uani 1 1 d . . . . .
C18 C 0.30896(6) 0.31410(12) 0.59421(17) 0.0563(5) Uani 1 1 d . . . . .
H18 H 0.328487 0.281313 0.655769 0.068 Uiso 1 1 calc R U . . .
C19 C 0.28348(8) 0.33096(19) 0.86455(19) 0.0961(7) Uani 1 1 d . . . . .
H19A H 0.287244 0.261767 0.851872 0.144 Uiso 1 1 calc R U . . .
H19B H 0.269417 0.342771 0.948698 0.144 Uiso 1 1 calc R U . . .
H19C H 0.313883 0.362249 0.863331 0.144 Uiso 1 1 calc R U . . .
C20 C 0.39616(6) 0.21206(14) 0.42973(18) 0.0603(5) Uani 1 1 d . . . . .
C21 C 0.39209(7) 0.13991(14) 0.52509(19) 0.0697(5) Uani 1 1 d . . . . .
H21 H 0.362434 0.124221 0.556442 0.084 Uiso 1 1 calc R U . . .
C22 C 0.43190(8) 0.09066(15) 0.5745(2) 0.0825(6) Uani 1 1 d . . . . .
H22 H 0.428729 0.041169 0.637082 0.099 Uiso 1 1 calc R U . . .
C23 C 0.47603(8) 0.11486(19) 0.5310(3) 0.0936(7) Uani 1 1 d . . . . .
H23 H 0.502766 0.083358 0.566421 0.112 Uiso 1 1 calc R U . . .
C24 C 0.48052(7) 0.1851(2) 0.4359(3) 0.1008(8) Uani 1 1 d . . . . .
H24 H 0.510310 0.200266 0.405044 0.121 Uiso 1 1 calc R U . . .
C25 C 0.44108(7) 0.23379(16) 0.3850(2) 0.0819(6) Uani 1 1 d . . . . .
H25 H 0.444558 0.281613 0.320173 0.098 Uiso 1 1 calc R U . . .
O1 O 0.34169(5) 0.09786(11) 0.14436(15) 0.0888(5) Uani 1 1 d . . . . .
H1O H 0.3229(10) 0.1237(18) 0.205(3) 0.148(11) Uiso 1 1 d . . . . .
O2 O 0.30397(4) 0.35241(9) 0.24114(11) 0.0651(4) Uani 1 1 d . . . . .
O3 O 0.25381(4) 0.36945(9) 0.76089(11) 0.0695(4) Uani 1 1 d . . . . .
F1 F 0.20529(3) 0.46821(8) 0.58704(10) 0.0794(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 1.356(3) . ?
C1 C6 1.422(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.402(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.413(3) . ?
C5 C6 1.419(2) . ?
C6 C7 1.427(2) . ?
C7 C8 1.370(3) . ?
C7 C11 1.475(2) . ?
C8 O1 1.365(2) . ?
C8 C9 1.420(2) . ?
C9 C10 1.351(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.356(2) . ?
C11 O2 1.3943(19) . ?
C12 C13 1.452(2) . ?
C12 C20 1.476(2) . ?
C13 C14 1.386(2) . ?
C13 C18 1.399(2) . ?
C14 O2 1.3778(18) . ?
C14 C15 1.380(2) . ?
C15 C16 1.358(2) . ?
C15 H15 0.9300 . ?
C16 F1 1.3647(17) . ?
C16 C17 1.397(2) . ?
C17 O3 1.3650(18) . ?
C17 C18 1.381(2) . ?
C18 H18 0.9300 . ?
C19 O3 1.416(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.382(3) . ?
C20 C25 1.393(2) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O1 H1O 0.90(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.8(2) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C10 122.5(2) . . ?
C4 C5 C6 118.9(2) . . ?
C10 C5 C6 118.62(19) . . ?
C5 C6 C1 118.17(19) . . ?
C5 C6 C7 119.2(2) . . ?
C1 C6 C7 122.63(17) . . ?
C8 C7 C6 119.66(17) . . ?
C8 C7 C11 119.52(17) . . ?
C6 C7 C11 120.82(17) . . ?
O1 C8 C7 124.40(16) . . ?
O1 C8 C9 114.51(19) . . ?
C7 C8 C9 121.09(19) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C5 121.94(18) . . ?
C9 C10 H10 119.0 . . ?
C5 C10 H10 119.0 . . ?
C12 C11 O2 111.56(14) . . ?
C12 C11 C7 132.19(16) . . ?
O2 C11 C7 116.22(15) . . ?
C11 C12 C13 106.15(15) . . ?
C11 C12 C20 127.19(15) . . ?
C13 C12 C20 126.51(16) . . ?
C14 C13 C18 119.50(15) . . ?
C14 C13 C12 105.88(14) . . ?
C18 C13 C12 134.62(16) . . ?
O2 C14 C15 125.59(16) . . ?
O2 C14 C13 110.80(14) . . ?
C15 C14 C13 123.61(15) . . ?
C16 C15 C14 114.95(16) . . ?
C16 C15 H15 122.5 . . ?
C14 C15 H15 122.5 . . ?
C15 C16 F1 119.73(15) . . ?
C15 C16 C17 124.60(15) . . ?
F1 C16 C17 115.67(15) . . ?
O3 C17 C18 125.94(16) . . ?
O3 C17 C16 115.06(14) . . ?
C18 C17 C16 118.99(15) . . ?
C17 C18 C13 118.28(16) . . ?
C17 C18 H18 120.9 . . ?
C13 C18 H18 120.9 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.27(18) . . ?
C21 C20 C12 121.51(16) . . ?
C25 C20 C12 120.18(18) . . ?
C20 C21 C22 120.54(19) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C8 O1 H1O 108.6(16) . . ?
C14 O2 C11 105.61(13) . . ?
C17 O3 C19 117.63(13) . . ?

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 0.0(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C10 179.9(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C10 C5 C6 C1 -178.92(17) . . . . ?
C4 C5 C6 C7 -177.48(17) . . . . ?
C10 C5 C6 C7 2.3(3) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C1 C6 C7 177.59(18) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C1 C6 C7 C8 -179.61(18) . . . . ?
C5 C6 C7 C11 177.91(16) . . . . ?
C1 C6 C7 C11 -0.8(3) . . . . ?
C6 C7 C8 O1 178.71(17) . . . . ?
C11 C7 C8 O1 -0.1(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C11 C7 C8 C9 179.97(17) . . . . ?
O1 C8 C9 C10 -178.04(17) . . . . ?
C7 C8 C9 C10 1.9(3) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C4 C5 C10 C9 178.1(2) . . . . ?
C6 C5 C10 C9 -1.7(3) . . . . ?
C8 C7 C11 C12 67.3(3) . . . . ?
C6 C7 C11 C12 -111.6(2) . . . . ?
C8 C7 C11 O2 -110.60(19) . . . . ?
C6 C7 C11 O2 70.6(2) . . . . ?
O2 C11 C12 C13 0.7(2) . . . . ?
C7 C11 C12 C13 -177.20(19) . . . . ?
O2 C11 C12 C20 -175.11(16) . . . . ?
C7 C11 C12 C20 6.9(3) . . . . ?
C11 C12 C13 C14 -0.88(19) . . . . ?
C20 C12 C13 C14 175.02(17) . . . . ?
C11 C12 C13 C18 178.92(19) . . . . ?
C20 C12 C13 C18 -5.2(3) . . . . ?
C18 C13 C14 O2 -179.11(14) . . . . ?
C12 C13 C14 O2 0.72(19) . . . . ?
C18 C13 C14 C15 1.2(3) . . . . ?
C12 C13 C14 C15 -178.92(17) . . . . ?
O2 C14 C15 C16 179.08(15) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C14 C15 C16 F1 -179.70(15) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 O3 -176.15(16) . . . . ?
F1 C16 C17 O3 2.8(2) . . . . ?
C15 C16 C17 C18 2.9(3) . . . . ?
F1 C16 C17 C18 -178.11(15) . . . . ?
O3 C17 C18 C13 176.08(15) . . . . ?
C16 C17 C18 C13 -2.9(3) . . . . ?
C14 C13 C18 C17 1.0(2) . . . . ?
C12 C13 C18 C17 -178.82(18) . . . . ?
C11 C12 C20 C21 -137.7(2) . . . . ?
C13 C12 C20 C21 47.2(3) . . . . ?
C11 C12 C20 C25 44.5(3) . . . . ?
C13 C12 C20 C25 -130.54(19) . . . . ?
C25 C20 C21 C22 0.0(3) . . . . ?
C12 C20 C21 C22 -177.84(16) . . . . ?
C20 C21 C22 C23 1.5(3) . . . . ?
C21 C22 C23 C24 -2.2(3) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 C24 C25 C20 -0.1(3) . . . . ?
C21 C20 C25 C24 -0.7(3) . . . . ?
C12 C20 C25 C24 177.15(19) . . . . ?
C15 C14 O2 C11 179.35(17) . . . . ?
C13 C14 O2 C11 -0.28(18) . . . . ?
C12 C11 O2 C14 -0.31(19) . . . . ?
C7 C11 O2 C14 177.99(15) . . . . ?
C18 C17 O3 C19 10.3(3) . . . . ?
C16 C17 O3 C19 -170.73(18) . . . . ?

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 O3 0.90(3) 2.21(3) 2.9256(18) 137(2) 7_556 yes

_refine_diff_density_max         0.149
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_mo_va379_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2473201'
loop_
_audit_author_name
_audit_author_address
'Balasubramanian Sridhar'
;CSIR IICT
India
;
_audit_update_record             
;
2025-07-16 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 O2'
_chemical_formula_sum            'C36 H22 O2'
_chemical_formula_weight         486.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.2845(18)
_cell_length_b                   16.121(3)
_cell_length_c                   17.626(3)
_cell_angle_alpha                98.505(5)
_cell_angle_beta                 98.503(5)
_cell_angle_gamma                106.719(5)
_cell_volume                     2711.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.4925
_cell_measurement_theta_max      26.2845

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III C14'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.391
_diffrn_reflns_number            68067
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13426
_reflns_number_gt                7510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+0.5720P] 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         13426
_refine_ls_number_parameters     693
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 1.04432(19) 0.20967(12) 0.53442(12) 0.0536(5) Uani 1 1 d . . . . .
C2A C 1.1021(2) 0.14245(14) 0.53262(15) 0.0705(6) Uani 1 1 d . . . . .
H2A H 1.130149 0.122756 0.487415 0.085 Uiso 1 1 calc R U . . .
C3A C 1.1195(3) 0.10293(17) 0.59779(19) 0.0889(8) Uani 1 1 d . . . . .
H3A H 1.158747 0.057575 0.595242 0.107 Uiso 1 1 calc R U . . .
C4A C 1.0794(3) 0.13066(18) 0.66438(18) 0.0889(8) Uani 1 1 d . . . . .
H4A H 1.090776 0.103565 0.706841 0.107 Uiso 1 1 calc R U . . .
C5A C 1.0207(2) 0.19974(15) 0.67038(14) 0.0696(6) Uani 1 1 d . . . . .
C6A C 1.0034(2) 0.24062(13) 0.60450(11) 0.0541(5) Uani 1 1 d . . . . .
C7A C 0.94533(19) 0.31130(12) 0.61049(10) 0.0486(4) Uani 1 1 d . . . . .
C8A C 0.9067(2) 0.33963(14) 0.67840(11) 0.0575(5) Uani 1 1 d . . . . .
C9A C 0.9221(3) 0.29785(17) 0.74239(12) 0.0756(7) Uani 1 1 d . . . . .
H9A H 0.893897 0.316419 0.787891 0.091 Uiso 1 1 calc R U . . .
C10A C 0.9774(3) 0.23118(18) 0.73854(14) 0.0812(7) Uani 1 1 d . . . . .
H10A H 0.987340 0.205196 0.781857 0.097 Uiso 1 1 calc R U . . .
C11A C 0.93290(18) 0.34759(11) 0.53918(10) 0.0439(4) Uani 1 1 d . . . . .
C12A C 1.04908(19) 0.35252(11) 0.49547(10) 0.0469(4) Uani 1 1 d . . . . .
H12A H 1.140433 0.386461 0.527801 0.056 Uiso 1 1 calc R U . . .
C13A C 1.03502(19) 0.25484(12) 0.46445(11) 0.0495(4) Uani 1 1 d . . . . .
H13A H 1.115396 0.254507 0.440825 0.059 Uiso 1 1 calc R U . . .
C14A C 0.9048(2) 0.21236(12) 0.39926(11) 0.0496(4) Uani 1 1 d . . . . .
C15A C 0.8750(3) 0.12514(13) 0.36168(14) 0.0699(6) Uani 1 1 d . . . . .
H15A H 0.930116 0.092414 0.379356 0.084 Uiso 1 1 calc R U . . .
C16A C 0.7662(3) 0.08571(15) 0.29899(15) 0.0842(7) Uani 1 1 d . . . . .
H16A H 0.749028 0.027268 0.274684 0.101 Uiso 1 1 calc R U . . .
C17A C 0.6830(3) 0.13276(15) 0.27234(13) 0.0790(7) Uani 1 1 d . . . . .
H17A H 0.608273 0.105955 0.230664 0.095 Uiso 1 1 calc R U . . .
C18A C 0.7108(2) 0.21986(14) 0.30768(11) 0.0614(5) Uani 1 1 d . . . . .
H18A H 0.655268 0.251885 0.289019 0.074 Uiso 1 1 calc R U . . .
C19A C 0.82041(19) 0.26040(12) 0.37071(10) 0.0473(4) Uani 1 1 d . . . . .
C20A C 0.84902(19) 0.35781(11) 0.41116(10) 0.0458(4) Uani 1 1 d . . . . .
C21A C 0.82006(18) 0.35301(11) 0.49397(10) 0.0444(4) Uani 1 1 d . . . . .
C22A C 1.0074(2) 0.39428(11) 0.42949(10) 0.0471(4) Uani 1 1 d . . . . .
C23A C 0.68110(19) 0.33719(13) 0.51307(10) 0.0489(4) Uani 1 1 d . . . . .
C24A C 0.6130(2) 0.25703(15) 0.53022(13) 0.0686(6) Uani 1 1 d . . . . .
H24A H 0.651851 0.211507 0.526031 0.082 Uiso 1 1 calc R U . . .
C25A C 0.4881(3) 0.2443(2) 0.55344(16) 0.0892(8) Uani 1 1 d . . . . .
H25A H 0.442562 0.190062 0.564492 0.107 Uiso 1 1 calc R U . . .
C26A C 0.4299(3) 0.3113(2) 0.56046(14) 0.0865(8) Uani 1 1 d . . . . .
H26A H 0.346311 0.302738 0.577275 0.104 Uiso 1 1 calc R U . . .
C27A C 0.4952(2) 0.3903(2) 0.54269(14) 0.0792(7) Uani 1 1 d . . . . .
H27A H 0.455733 0.435542 0.546913 0.095 Uiso 1 1 calc R U . . .
C28A C 0.6191(2) 0.40303(15) 0.51856(13) 0.0636(5) Uani 1 1 d . . . . .
H28A H 0.662197 0.456743 0.505675 0.076 Uiso 1 1 calc R U . . .
C29A C 0.7791(2) 0.40717(13) 0.36602(11) 0.0533(5) Uani 1 1 d . . . . .
C30A C 0.7184(2) 0.44702(13) 0.33055(11) 0.0551(5) Uani 1 1 d . . . . .
C31A C 0.6334(2) 0.49075(13) 0.29103(11) 0.0542(5) Uani 1 1 d . . . . .
C32A C 0.6893(2) 0.57276(15) 0.27359(13) 0.0682(6) Uani 1 1 d . . . . .
H32A H 0.784862 0.599589 0.284414 0.082 Uiso 1 1 calc R U . . .
C33A C 0.6029(3) 0.61486(18) 0.24002(16) 0.0895(8) Uani 1 1 d . . . . .
H33A H 0.640564 0.670164 0.228462 0.107 Uiso 1 1 calc R U . . .
C34A C 0.4624(3) 0.5757(2) 0.22373(18) 0.1032(10) Uani 1 1 d . . . . .
H34A H 0.404924 0.605032 0.202217 0.124 Uiso 1 1 calc R U . . .
C35A C 0.4064(3) 0.4941(2) 0.23882(18) 0.1018(9) Uani 1 1 d . . . . .
H35A H 0.310833 0.467038 0.226501 0.122 Uiso 1 1 calc R U . . .
C36A C 0.4914(2) 0.45124(17) 0.27249(15) 0.0781(7) Uani 1 1 d . . . . .
H36A H 0.452791 0.395387 0.282735 0.094 Uiso 1 1 calc R U . . .
O1A O 0.85418(18) 0.40784(11) 0.68925(8) 0.0716(4) Uani 1 1 d D . . . .
H1O H 0.859(4) 0.440(2) 0.6551(17) 0.143(14) Uiso 1 1 d D . . . .
O2A O 1.08018(15) 0.44447(9) 0.39738(8) 0.0606(4) Uani 1 1 d . . . . .
C1B C 0.98602(19) 0.70544(12) 0.86113(11) 0.0525(5) Uani 1 1 d . . . . .
C2B C 1.0290(2) 0.64177(14) 0.82101(13) 0.0659(6) Uani 1 1 d . . . . .
H2B H 1.071763 0.653842 0.779162 0.079 Uiso 1 1 calc R U . . .
C3B C 1.0098(3) 0.55910(16) 0.84168(16) 0.0782(7) Uani 1 1 d . . . . .
H3B H 1.040007 0.517188 0.813603 0.094 Uiso 1 1 calc R U . . .
C4B C 0.9475(3) 0.53981(15) 0.90239(16) 0.0751(7) Uani 1 1 d . . . . .
H4B H 0.932719 0.484041 0.914510 0.090 Uiso 1 1 calc R U . . .
C5B C 0.9048(2) 0.60333(14) 0.94741(13) 0.0622(5) Uani 1 1 d . . . . .
C6B C 0.92586(19) 0.68763(12) 0.92736(11) 0.0514(4) Uani 1 1 d . . . . .
C7B C 0.88619(18) 0.75338(12) 0.97433(10) 0.0465(4) Uani 1 1 d . . . . .
C8B C 0.8317(2) 0.73486(14) 1.03876(11) 0.0554(5) Uani 1 1 d . . . . .
C9B C 0.8085(2) 0.65021(16) 1.05684(14) 0.0724(6) Uani 1 1 d . . . . .
H9B H 0.768944 0.637648 1.099654 0.087 Uiso 1 1 calc R U . . .
C10B C 0.8434(3) 0.58672(16) 1.01245(15) 0.0749(6) Uani 1 1 d . . . . .
H10B H 0.826445 0.531134 1.025183 0.090 Uiso 1 1 calc R U . . .
C11B C 0.90902(18) 0.83678(11) 0.94687(10) 0.0438(4) Uani 1 1 d . . . . .
C12B C 1.03603(18) 0.86644(12) 0.91213(10) 0.0476(4) Uani 1 1 d . . . . .
H12B H 1.122569 0.873535 0.948100 0.057 Uiso 1 1 calc R U . . .
C13B C 1.00596(19) 0.79445(12) 0.83719(11) 0.0507(4) Uani 1 1 d . . . . .
H13B H 1.087782 0.807421 0.813212 0.061 Uiso 1 1 calc R U . . .
C14B C 0.88272(19) 0.79771(13) 0.77790(10) 0.0510(4) Uani 1 1 d . . . . .
C15B C 0.8250(2) 0.73050(15) 0.71222(11) 0.0631(5) Uani 1 1 d . . . . .
H15B H 0.859096 0.682944 0.705676 0.076 Uiso 1 1 calc R U . . .
C16B C 0.7172(2) 0.73306(18) 0.65615(12) 0.0753(7) Uani 1 1 d . . . . .
H16B H 0.679480 0.687243 0.612595 0.090 Uiso 1 1 calc R U . . .
C17B C 0.6661(2) 0.8027(2) 0.66461(13) 0.0800(7) Uani 1 1 d . . . . .
H17B H 0.594510 0.804641 0.626567 0.096 Uiso 1 1 calc R U . . .
C18B C 0.7209(2) 0.87014(17) 0.72972(12) 0.0695(6) Uani 1 1 d . . . . .
H18B H 0.686063 0.917423 0.735243 0.083 Uiso 1 1 calc R U . . .
C19B C 0.82725(19) 0.86826(13) 0.78692(10) 0.0521(5) Uani 1 1 d . . . . .
C20B C 0.87131(19) 0.93485(12) 0.86589(11) 0.0495(4) Uani 1 1 d . . . . .
C21B C 0.81493(18) 0.87496(12) 0.92239(10) 0.0443(4) Uani 1 1 d . . . . .
C22B C 1.0267(2) 0.95096(13) 0.89017(10) 0.0502(4) Uani 1 1 d . . . . .
C23B C 0.66441(18) 0.84565(12) 0.92235(10) 0.0464(4) Uani 1 1 d . . . . .
C24B C 0.5986(2) 0.90328(14) 0.95173(12) 0.0596(5) Uani 1 1 d . . . . .
H24B H 0.649763 0.961641 0.974650 0.072 Uiso 1 1 calc R U . . .
C25B C 0.4574(2) 0.87430(17) 0.94708(14) 0.0719(6) Uani 1 1 d . . . . .
H25B H 0.413891 0.913456 0.966966 0.086 Uiso 1 1 calc R U . . .
C26B C 0.3806(2) 0.78917(18) 0.91378(13) 0.0715(6) Uani 1 1 d . . . . .
H26B H 0.285360 0.770405 0.911087 0.086 Uiso 1 1 calc R U . . .
C27B C 0.4441(2) 0.73109(16) 0.88418(14) 0.0704(6) Uani 1 1 d . . . . .
H27B H 0.391847 0.672967 0.861148 0.085 Uiso 1 1 calc R U . . .
C28B C 0.5853(2) 0.75896(14) 0.88862(12) 0.0603(5) Uani 1 1 d . . . . .
H28B H 0.628085 0.719302 0.868826 0.072 Uiso 1 1 calc R U . . .
C29B C 0.8277(2) 1.01353(14) 0.86585(12) 0.0566(5) Uani 1 1 d . . . . .
C30B C 0.7797(2) 1.07274(14) 0.86881(12) 0.0590(5) Uani 1 1 d . . . . .
C31B C 0.7081(2) 1.13758(13) 0.87444(12) 0.0575(5) Uani 1 1 d . . . . .
C32B C 0.7747(2) 1.22484(14) 0.90922(13) 0.0645(5) Uani 1 1 d . . . . .
H32B H 0.870268 1.244619 0.926859 0.077 Uiso 1 1 calc R U . . .
C33B C 0.7001(3) 1.28315(16) 0.91804(16) 0.0818(7) Uani 1 1 d . . . . .
H33B H 0.745800 1.342250 0.941058 0.098 Uiso 1 1 calc R U . . .
C34B C 0.5590(3) 1.2543(2) 0.89300(18) 0.0920(8) Uani 1 1 d . . . . .
H34B H 0.509141 1.293823 0.899561 0.110 Uiso 1 1 calc R U . . .
C35B C 0.4921(3) 1.1688(2) 0.8589(2) 0.1083(10) Uani 1 1 d . . . . .
H35B H 0.396404 1.149490 0.841828 0.130 Uiso 1 1 calc R U . . .
C36B C 0.5654(3) 1.11032(19) 0.84926(18) 0.0925(8) Uani 1 1 d . . . . .
H36B H 0.518628 1.051562 0.825527 0.111 Uiso 1 1 calc R U . . .
O1B O 0.79798(17) 0.79417(11) 1.08876(8) 0.0676(4) Uani 1 1 d D . . . .
H2O H 0.828(3) 0.8511(13) 1.0843(18) 0.120(11) Uiso 1 1 d D . . . .
O2B O 1.12029(15) 1.01693(9) 0.89147(9) 0.0679(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
C1A C2A 1.376(3) . ?
C1A C6A 1.430(3) . ?
C1A C13A 1.527(3) . ?
C2A C3A 1.407(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.357(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.409(3) . ?
C4A H4A 0.9300 . ?
C5A C10A 1.416(3) . ?
C5A C6A 1.431(3) . ?
C6A C7A 1.429(3) . ?
C7A C8A 1.372(3) . ?
C7A C11A 1.467(2) . ?
C8A O1A 1.359(3) . ?
C8A C9A 1.409(3) . ?
C9A C10A 1.351(3) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C21A 1.340(2) . ?
C11A C12A 1.504(2) . ?
C12A C22A 1.497(2) . ?
C12A C13A 1.546(2) . ?
C12A H12A 0.9800 . ?
C13A C14A 1.538(3) . ?
C13A H13A 0.9800 . ?
C14A C15A 1.388(3) . ?
C14A C19A 1.407(3) . ?
C15A C16A 1.376(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.374(3) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.378(3) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.387(3) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.550(2) . ?
C20A C29A 1.460(3) . ?
C20A C22A 1.530(3) . ?
C20A C21A 1.541(2) . ?
C21A C23A 1.476(3) . ?
C22A O2A 1.203(2) . ?
C23A C24A 1.382(3) . ?
C23A C28A 1.386(3) . ?
C24A C25A 1.374(3) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.376(4) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.363(4) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.372(3) . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
C29A C30A 1.195(3) . ?
C30A C31A 1.438(3) . ?
C31A C36A 1.381(3) . ?
C31A C32A 1.381(3) . ?
C32A C33A 1.382(3) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.366(4) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.359(4) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.382(3) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9300 . ?
O1A H1O 0.852(18) . ?
C1B C2B 1.374(3) . ?
C1B C6B 1.428(3) . ?
C1B C13B 1.521(3) . ?
C2B C3B 1.401(3) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.356(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.412(3) . ?
C4B H4B 0.9300 . ?
C5B C10B 1.412(3) . ?
C5B C6B 1.419(3) . ?
C6B C7B 1.437(2) . ?
C7B C8B 1.373(3) . ?
C7B C11B 1.463(3) . ?
C8B O1B 1.358(2) . ?
C8B C9B 1.409(3) . ?
C9B C10B 1.358(3) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
C11B C21B 1.341(2) . ?
C11B C12B 1.508(2) . ?
C12B C22B 1.495(3) . ?
C12B C13B 1.551(2) . ?
C12B H12B 0.9800 . ?
C13B C14B 1.538(3) . ?
C13B H13B 0.9800 . ?
C14B C15B 1.386(3) . ?
C14B C19B 1.411(3) . ?
C15B C16B 1.386(3) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.369(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.379(3) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.384(3) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.545(3) . ?
C20B C29B 1.462(3) . ?
C20B C22B 1.526(3) . ?
C20B C21B 1.547(3) . ?
C21B C23B 1.483(3) . ?
C22B O2B 1.207(2) . ?
C23B C24B 1.383(2) . ?
C23B C28B 1.388(3) . ?
C24B C25B 1.378(3) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.361(3) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.372(3) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.378(3) . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9300 . ?
C29B C30B 1.193(3) . ?
C30B C31B 1.442(3) . ?
C31B C32B 1.375(3) . ?
C31B C36B 1.387(3) . ?
C32B C33B 1.379(3) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.371(4) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.350(4) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.373(4) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
O1B H2O 0.900(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C6A 119.09(18) . . ?
C2A C1A C13A 119.91(19) . . ?
C6A C1A C13A 120.83(16) . . ?
C1A C2A C3A 121.3(2) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A H2A 119.3 . . ?
C4A C3A C2A 120.3(2) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 121.2(2) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C4A C5A C10A 123.4(2) . . ?
C4A C5A C6A 118.8(2) . . ?
C10A C5A C6A 117.8(2) . . ?
C7A C6A C1A 121.72(16) . . ?
C7A C6A C5A 119.03(19) . . ?
C1A C6A C5A 119.26(18) . . ?
C8A C7A C6A 120.53(17) . . ?
C8A C7A C11A 125.64(17) . . ?
C6A C7A C11A 113.82(16) . . ?
O1A C8A C7A 123.95(17) . . ?
O1A C8A C9A 116.18(19) . . ?
C7A C8A C9A 119.9(2) . . ?
C10A C9A C8A 120.9(2) . . ?
C10A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
C9A C10A C5A 121.8(2) . . ?
C9A C10A H10A 119.1 . . ?
C5A C10A H10A 119.1 . . ?
C21A C11A C7A 129.65(17) . . ?
C21A C11A C12A 111.58(15) . . ?
C7A C11A C12A 115.59(15) . . ?
C22A C12A C11A 101.85(14) . . ?
C22A C12A C13A 110.34(14) . . ?
C11A C12A C13A 104.31(14) . . ?
C22A C12A H12A 113.1 . . ?
C11A C12A H12A 113.1 . . ?
C13A C12A H12A 113.1 . . ?
C1A C13A C14A 116.45(15) . . ?
C1A C13A C12A 108.12(15) . . ?
C14A C13A C12A 109.90(14) . . ?
C1A C13A H13A 107.3 . . ?
C14A C13A H13A 107.3 . . ?
C12A C13A H13A 107.3 . . ?
C15A C14A C19A 117.74(19) . . ?
C15A C14A C13A 119.24(18) . . ?
C19A C14A C13A 122.76(16) . . ?
C16A C15A C14A 121.9(2) . . ?
C16A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
C17A C16A C15A 120.0(2) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 119.7(2) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A C19A 120.9(2) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A C14A 119.88(17) . . ?
C18A C19A C20A 120.51(17) . . ?
C14A C19A C20A 119.60(16) . . ?
C29A C20A C22A 115.29(15) . . ?
C29A C20A C21A 116.90(15) . . ?
C22A C20A C21A 100.59(14) . . ?
C29A C20A C19A 114.54(15) . . ?
C22A C20A C19A 102.79(14) . . ?
C21A C20A C19A 104.80(13) . . ?
C11A C21A C23A 126.41(16) . . ?
C11A C21A C20A 108.50(15) . . ?
C23A C21A C20A 123.80(15) . . ?
O2A C22A C12A 128.66(18) . . ?
O2A C22A C20A 127.40(17) . . ?
C12A C22A C20A 103.94(15) . . ?
C24A C23A C28A 118.37(19) . . ?
C24A C23A C21A 120.13(17) . . ?
C28A C23A C21A 121.40(18) . . ?
C25A C24A C23A 120.2(2) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C24A C25A C26A 120.5(3) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C27A C26A C25A 119.8(2) . . ?
C27A C26A H26A 120.1 . . ?
C25A C26A H26A 120.1 . . ?
C26A C27A C28A 120.0(2) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C23A 121.1(2) . . ?
C27A C28A H28A 119.4 . . ?
C23A C28A H28A 119.4 . . ?
C30A C29A C20A 177.8(2) . . ?
C29A C30A C31A 174.2(2) . . ?
C36A C31A C32A 118.98(19) . . ?
C36A C31A C30A 119.16(19) . . ?
C32A C31A C30A 121.82(19) . . ?
C31A C32A C33A 119.8(2) . . ?
C31A C32A H32A 120.1 . . ?
C33A C32A H32A 120.1 . . ?
C34A C33A C32A 120.4(2) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C35A C34A C33A 120.3(2) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C34A C35A C36A 119.9(3) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A C35A 120.5(2) . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C8A O1A H1O 117(2) . . ?
C2B C1B C6B 118.76(19) . . ?
C2B C1B C13B 120.82(19) . . ?
C6B C1B C13B 120.39(15) . . ?
C1B C2B C3B 121.5(2) . . ?
C1B C2B H2B 119.2 . . ?
C3B C2B H2B 119.2 . . ?
C4B C3B C2B 120.4(2) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C5B 120.8(2) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B C10B 122.5(2) . . ?
C4B C5B C6B 119.0(2) . . ?
C10B C5B C6B 118.51(19) . . ?
C5B C6B C1B 119.45(17) . . ?
C5B C6B C7B 119.19(18) . . ?
C1B C6B C7B 121.36(17) . . ?
C8B C7B C6B 119.91(17) . . ?
C8B C7B C11B 125.70(16) . . ?
C6B C7B C11B 114.39(16) . . ?
O1B C8B C7B 124.04(18) . . ?
O1B C8B C9B 115.78(19) . . ?
C7B C8B C9B 120.17(19) . . ?
C10B C9B C8B 120.7(2) . . ?
C10B C9B H9B 119.6 . . ?
C8B C9B H9B 119.6 . . ?
C9B C10B C5B 121.4(2) . . ?
C9B C10B H10B 119.3 . . ?
C5B C10B H10B 119.3 . . ?
C21B C11B C7B 128.34(16) . . ?
C21B C11B C12B 110.90(16) . . ?
C7B C11B C12B 116.34(14) . . ?
C22B C12B C11B 102.31(14) . . ?
C22B C12B C13B 109.86(15) . . ?
C11B C12B C13B 103.45(14) . . ?
C22B C12B H12B 113.4 . . ?
C11B C12B H12B 113.4 . . ?
C13B C12B H12B 113.4 . . ?
C1B C13B C14B 114.07(15) . . ?
C1B C13B C12B 108.44(15) . . ?
C14B C13B C12B 110.32(14) . . ?
C1B C13B H13B 107.9 . . ?
C14B C13B H13B 107.9 . . ?
C12B C13B H13B 107.9 . . ?
C15B C14B C19B 118.20(18) . . ?
C15B C14B C13B 119.58(18) . . ?
C19B C14B C13B 122.21(16) . . ?
C16B C15B C14B 121.1(2) . . ?
C16B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
C17B C16B C15B 120.3(2) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C16B C17B C18B 119.8(2) . . ?
C16B C17B H17B 120.1 . . ?
C18B C17B H17B 120.1 . . ?
C17B C18B C19B 120.8(2) . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B H18B 119.6 . . ?
C18B C19B C14B 119.79(19) . . ?
C18B C19B C20B 120.54(18) . . ?
C14B C19B C20B 119.06(16) . . ?
C29B C20B C22B 116.29(17) . . ?
C29B C20B C19B 115.21(16) . . ?
C22B C20B C19B 104.55(14) . . ?
C29B C20B C21B 116.22(15) . . ?
C22B C20B C21B 100.72(14) . . ?
C19B C20B C21B 101.72(15) . . ?
C11B C21B C23B 127.87(17) . . ?
C11B C21B C20B 109.01(15) . . ?
C23B C21B C20B 119.85(15) . . ?
O2B C22B C12B 128.01(18) . . ?
O2B C22B C20B 127.82(18) . . ?
C12B C22B C20B 104.17(16) . . ?
C24B C23B C28B 118.64(18) . . ?
C24B C23B C21B 121.93(17) . . ?
C28B C23B C21B 119.36(16) . . ?
C25B C24B C23B 120.0(2) . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C26B C25B C24B 120.9(2) . . ?
C26B C25B H25B 119.5 . . ?
C24B C25B H25B 119.5 . . ?
C25B C26B C27B 119.8(2) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B H26B 120.1 . . ?
C26B C27B C28B 119.9(2) . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C23B 120.62(19) . . ?
C27B C28B H28B 119.7 . . ?
C23B C28B H28B 119.7 . . ?
C30B C29B C20B 172.7(2) . . ?
C29B C30B C31B 173.5(2) . . ?
C32B C31B C36B 118.3(2) . . ?
C32B C31B C30B 122.4(2) . . ?
C36B C31B C30B 119.2(2) . . ?
C31B C32B C33B 120.2(2) . . ?
C31B C32B H32B 119.9 . . ?
C33B C32B H32B 119.9 . . ?
C34B C33B C32B 120.3(2) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C35B C34B C33B 120.2(2) . . ?
C35B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C34B C35B C36B 120.0(3) . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B C31B 121.0(3) . . ?
C35B C36B H36B 119.5 . . ?
C31B C36B H36B 119.5 . . ?
C8B O1B H2O 117(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 1.0(3) . . . . ?
C13A C1A C2A C3A 176.3(2) . . . . ?
C1A C2A C3A C4A 0.0(4) . . . . ?
C2A C3A C4A C5A -0.6(4) . . . . ?
C3A C4A C5A C10A -179.9(3) . . . . ?
C3A C4A C5A C6A 0.2(4) . . . . ?
C2A C1A C6A C7A 178.78(19) . . . . ?
C13A C1A C6A C7A 3.5(3) . . . . ?
C2A C1A C6A C5A -1.3(3) . . . . ?
C13A C1A C6A C5A -176.60(18) . . . . ?
C4A C5A C6A C7A -179.3(2) . . . . ?
C10A C5A C6A C7A 0.7(3) . . . . ?
C4A C5A C6A C1A 0.8(3) . . . . ?
C10A C5A C6A C1A -179.2(2) . . . . ?
C1A C6A C7A C8A 179.88(19) . . . . ?
C5A C6A C7A C8A 0.0(3) . . . . ?
C1A C6A C7A C11A -0.1(3) . . . . ?
C5A C6A C7A C11A -179.97(18) . . . . ?
C6A C7A C8A O1A 178.21(19) . . . . ?
C11A C7A C8A O1A -1.8(3) . . . . ?
C6A C7A C8A C9A -1.0(3) . . . . ?
C11A C7A C8A C9A 178.92(19) . . . . ?
O1A C8A C9A C10A -177.9(2) . . . . ?
C7A C8A C9A C10A 1.4(4) . . . . ?
C8A C9A C10A C5A -0.7(4) . . . . ?
C4A C5A C10A C9A 179.7(3) . . . . ?
C6A C5A C10A C9A -0.4(4) . . . . ?
C8A C7A C11A C21A -59.1(3) . . . . ?
C6A C7A C11A C21A 120.9(2) . . . . ?
C8A C7A C11A C12A 142.98(19) . . . . ?
C6A C7A C11A C12A -37.1(2) . . . . ?
C21A C11A C12A C22A 20.01(19) . . . . ?
C7A C11A C12A C22A -178.13(15) . . . . ?
C21A C11A C12A C13A -94.83(17) . . . . ?
C7A C11A C12A C13A 67.03(18) . . . . ?
C2A C1A C13A C14A 87.9(2) . . . . ?
C6A C1A C13A C14A -96.9(2) . . . . ?
C2A C1A C13A C12A -147.86(19) . . . . ?
C6A C1A C13A C12A 27.4(2) . . . . ?
C22A C12A C13A C1A -166.52(15) . . . . ?
C11A C12A C13A C1A -57.82(18) . . . . ?
C22A C12A C13A C14A -38.4(2) . . . . ?
C11A C12A C13A C14A 70.26(17) . . . . ?
C1A C13A C14A C15A -58.5(2) . . . . ?
C12A C13A C14A C15A 178.13(17) . . . . ?
C1A C13A C14A C19A 127.44(18) . . . . ?
C12A C13A C14A C19A 4.1(2) . . . . ?
C19A C14A C15A C16A -0.6(3) . . . . ?
C13A C14A C15A C16A -174.9(2) . . . . ?
C14A C15A C16A C17A -0.5(4) . . . . ?
C15A C16A C17A C18A 1.3(4) . . . . ?
C16A C17A C18A C19A -1.1(4) . . . . ?
C17A C18A C19A C14A 0.0(3) . . . . ?
C17A C18A C19A C20A -178.74(19) . . . . ?
C15A C14A C19A C18A 0.8(3) . . . . ?
C13A C14A C19A C18A 174.91(17) . . . . ?
C15A C14A C19A C20A 179.55(17) . . . . ?
C13A C14A C19A C20A -6.3(3) . . . . ?
C18A C19A C20A C29A -15.7(2) . . . . ?
C14A C19A C20A C29A 165.58(16) . . . . ?
C18A C19A C20A C22A -141.50(17) . . . . ?
C14A C19A C20A C22A 39.8(2) . . . . ?
C18A C19A C20A C21A 113.73(18) . . . . ?
C14A C19A C20A C21A -65.0(2) . . . . ?
C7A C11A C21A C23A 11.5(3) . . . . ?
C12A C11A C21A C23A 170.15(16) . . . . ?
C7A C11A C21A C20A -155.82(17) . . . . ?
C12A C11A C21A C20A 2.8(2) . . . . ?
C29A C20A C21A C11A -149.42(16) . . . . ?
C22A C20A C21A C11A -23.81(17) . . . . ?
C19A C20A C21A C11A 82.58(17) . . . . ?
C29A C20A C21A C23A 42.8(2) . . . . ?
C22A C20A C21A C23A 168.42(16) . . . . ?
C19A C20A C21A C23A -85.19(19) . . . . ?
C11A C12A C22A O2A 146.35(18) . . . . ?
C13A C12A C22A O2A -103.3(2) . . . . ?
C11A C12A C22A C20A -34.09(16) . . . . ?
C13A C12A C22A C20A 76.22(17) . . . . ?
C29A C20A C22A O2A -18.4(3) . . . . ?
C21A C20A C22A O2A -145.03(18) . . . . ?
C19A C20A C22A O2A 106.98(19) . . . . ?
C29A C20A C22A C12A 162.09(15) . . . . ?
C21A C20A C22A C12A 35.41(16) . . . . ?
C19A C20A C22A C12A -72.58(15) . . . . ?
C11A C21A C23A C24A -57.4(3) . . . . ?
C20A C21A C23A C24A 108.1(2) . . . . ?
C11A C21A C23A C28A 119.0(2) . . . . ?
C20A C21A C23A C28A -75.5(2) . . . . ?
C28A C23A C24A C25A -1.1(3) . . . . ?
C21A C23A C24A C25A 175.4(2) . . . . ?
C23A C24A C25A C26A -0.5(4) . . . . ?
C24A C25A C26A C27A 1.4(4) . . . . ?
C25A C26A C27A C28A -0.6(4) . . . . ?
C26A C27A C28A C23A -1.1(3) . . . . ?
C24A C23A C28A C27A 2.0(3) . . . . ?
C21A C23A C28A C27A -174.50(19) . . . . ?
C36A C31A C32A C33A 1.7(3) . . . . ?
C30A C31A C32A C33A -175.9(2) . . . . ?
C31A C32A C33A C34A -0.2(4) . . . . ?
C32A C33A C34A C35A -1.4(5) . . . . ?
C33A C34A C35A C36A 1.5(5) . . . . ?
C32A C31A C36A C35A -1.6(4) . . . . ?
C30A C31A C36A C35A 176.0(2) . . . . ?
C34A C35A C36A C31A 0.0(5) . . . . ?
C6B C1B C2B C3B 2.7(3) . . . . ?
C13B C1B C2B C3B -179.19(19) . . . . ?
C1B C2B C3B C4B 0.1(3) . . . . ?
C2B C3B C4B C5B -2.0(4) . . . . ?
C3B C4B C5B C10B -178.1(2) . . . . ?
C3B C4B C5B C6B 1.1(3) . . . . ?
C4B C5B C6B C1B 1.7(3) . . . . ?
C10B C5B C6B C1B -179.12(19) . . . . ?
C4B C5B C6B C7B -178.25(18) . . . . ?
C10B C5B C6B C7B 0.9(3) . . . . ?
C2B C1B C6B C5B -3.5(3) . . . . ?
C13B C1B C6B C5B 178.32(17) . . . . ?
C2B C1B C6B C7B 176.42(17) . . . . ?
C13B C1B C6B C7B -1.7(3) . . . . ?
C5B C6B C7B C8B 1.5(3) . . . . ?
C1B C6B C7B C8B -178.42(18) . . . . ?
C5B C6B C7B C11B -178.33(16) . . . . ?
C1B C6B C7B C11B 1.7(2) . . . . ?
C6B C7B C8B O1B 176.49(17) . . . . ?
C11B C7B C8B O1B -3.7(3) . . . . ?
C6B C7B C8B C9B -3.0(3) . . . . ?
C11B C7B C8B C9B 176.85(19) . . . . ?
O1B C8B C9B C10B -177.5(2) . . . . ?
C7B C8B C9B C10B 2.0(3) . . . . ?
C8B C9B C10B C5B 0.6(4) . . . . ?
C4B C5B C10B C9B 177.2(2) . . . . ?
C6B C5B C10B C9B -2.0(3) . . . . ?
C8B C7B C11B C21B -61.7(3) . . . . ?
C6B C7B C11B C21B 118.1(2) . . . . ?
C8B C7B C11B C12B 144.22(18) . . . . ?
C6B C7B C11B C12B -35.9(2) . . . . ?
C21B C11B C12B C22B 21.05(19) . . . . ?
C7B C11B C12B C22B 179.49(15) . . . . ?
C21B C11B C12B C13B -93.14(17) . . . . ?
C7B C11B C12B C13B 65.30(19) . . . . ?
C2B C1B C13B C14B 91.1(2) . . . . ?
C6B C1B C13B C14B -90.8(2) . . . . ?
C2B C1B C13B C12B -145.54(18) . . . . ?
C6B C1B C13B C12B 32.6(2) . . . . ?
C22B C12B C13B C1B -168.14(15) . . . . ?
C11B C12B C13B C1B -59.51(18) . . . . ?
C22B C12B C13B C14B -42.6(2) . . . . ?
C11B C12B C13B C14B 66.07(18) . . . . ?
C1B C13B C14B C15B -47.7(2) . . . . ?
C12B C13B C14B C15B -170.03(17) . . . . ?
C1B C13B C14B C19B 133.75(18) . . . . ?
C12B C13B C14B C19B 11.4(2) . . . . ?
C19B C14B C15B C16B 1.1(3) . . . . ?
C13B C14B C15B C16B -177.56(18) . . . . ?
C14B C15B C16B C17B 0.3(3) . . . . ?
C15B C16B C17B C18B -0.8(4) . . . . ?
C16B C17B C18B C19B -0.1(4) . . . . ?
C17B C18B C19B C14B 1.5(3) . . . . ?
C17B C18B C19B C20B -169.5(2) . . . . ?
C15B C14B C19B C18B -1.9(3) . . . . ?
C13B C14B C19B C18B 176.65(18) . . . . ?
C15B C14B C19B C20B 169.17(17) . . . . ?
C13B C14B C19B C20B -12.3(3) . . . . ?
C18B C19B C20B C29B -18.8(3) . . . . ?
C14B C19B C20B C29B 170.12(17) . . . . ?
C18B C19B C20B C22B -147.75(19) . . . . ?
C14B C19B C20B C22B 41.2(2) . . . . ?
C18B C19B C20B C21B 107.8(2) . . . . ?
C14B C19B C20B C21B -63.3(2) . . . . ?
C7B C11B C21B C23B 4.9(3) . . . . ?
C12B C11B C21B C23B 160.10(16) . . . . ?
C7B C11B C21B C20B -154.28(17) . . . . ?
C12B C11B C21B C20B 0.9(2) . . . . ?
C29B C20B C21B C11B -148.45(17) . . . . ?
C22B C20B C21B C11B -21.88(18) . . . . ?
C19B C20B C21B C11B 85.60(17) . . . . ?
C29B C20B C21B C23B 50.4(2) . . . . ?
C22B C20B C21B C23B 176.97(15) . . . . ?
C19B C20B C21B C23B -75.55(18) . . . . ?
C11B C12B C22B O2B 145.84(19) . . . . ?
C13B C12B C22B O2B -104.8(2) . . . . ?
C11B C12B C22B C20B -34.02(17) . . . . ?
C13B C12B C22B C20B 75.37(17) . . . . ?
C29B C20B C22B O2B -19.2(3) . . . . ?
C19B C20B C22B O2B 109.0(2) . . . . ?
C21B C20B C22B O2B -145.76(19) . . . . ?
C29B C20B C22B C12B 160.62(15) . . . . ?
C19B C20B C22B C12B -71.13(17) . . . . ?
C21B C20B C22B C12B 34.10(16) . . . . ?
C11B C21B C23B C24B 131.4(2) . . . . ?
C20B C21B C23B C24B -71.3(2) . . . . ?
C11B C21B C23B C28B -51.7(3) . . . . ?
C20B C21B C23B C28B 105.6(2) . . . . ?
C28B C23B C24B C25B -0.1(3) . . . . ?
C21B C23B C24B C25B 176.82(19) . . . . ?
C23B C24B C25B C26B 0.0(3) . . . . ?
C24B C25B C26B C27B -0.1(4) . . . . ?
C25B C26B C27B C28B 0.3(4) . . . . ?
C26B C27B C28B C23B -0.4(3) . . . . ?
C24B C23B C28B C27B 0.3(3) . . . . ?
C21B C23B C28B C27B -176.68(19) . . . . ?
C36B C31B C32B C33B -0.4(3) . . . . ?
C30B C31B C32B C33B -175.5(2) . . . . ?
C31B C32B C33B C34B 0.7(4) . . . . ?
C32B C33B C34B C35B -0.6(4) . . . . ?
C33B C34B C35B C36B 0.1(5) . . . . ?
C34B C35B C36B C31B 0.2(5) . . . . ?
C32B C31B C36B C35B -0.1(4) . . . . ?
C30B C31B C36B C35B 175.2(3) . . . . ?

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.037



