# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_110_a
_database_code_depnum_ccdc_archive 'CCDC 1878983'
loop_
_audit_author_name
_audit_author_address
'Beeraiah Baire'
;IIT Madras
India
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 O2'
_chemical_formula_sum            'C30 H28 O2'
_chemical_formula_weight         420.52

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                   8.9341(4)
_cell_length_b                   10.7311(5)
_cell_length_c                   12.8284(5)
_cell_angle_alpha                73.101(2)
_cell_angle_beta                 82.359(2)
_cell_angle_gamma                83.312(2)
_cell_volume                     1162.40(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3962
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      24.68

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14444
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.668
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4096
_reflns_number_gt                2402
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0751P)²+0.3894P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4096
_refine_ls_number_parameters     331
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_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_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 0.7375(3) 0.5996(2) 0.42233(18) 0.0591(6) Uani 1 1 d . . . . .
H1 H 0.7136 0.6800 0.3730 0.071 Uiso 1 1 calc R U . . .
C2 C 0.8496(3) 0.5185(2) 0.38937(18) 0.0609(6) Uani 1 1 d . . . . .
C3 C 0.8895(2) 0.3945(2) 0.46324(19) 0.0581(6) Uani 1 1 d . . . . .
C4 C 1.0083(3) 0.3082(3) 0.4334(2) 0.0761(8) Uani 1 1 d . . . . .
H4 H 1.0621 0.3329 0.3644 0.091 Uiso 1 1 calc R U . . .
C5 C 1.0452(3) 0.1904(3) 0.5031(3) 0.0874(9) Uani 1 1 d . . . . .
H5 H 1.1235 0.1349 0.4817 0.105 Uiso 1 1 calc R U . . .
C6 C 0.9671(3) 0.1528(3) 0.6053(3) 0.0849(8) Uani 1 1 d . . . . .
H6 H 0.9927 0.0717 0.6530 0.102 Uiso 1 1 calc R U . . .
C7 C 0.8521(3) 0.2336(3) 0.6376(2) 0.0730(7) Uani 1 1 d . . . . .
H7 H 0.8010 0.2059 0.7074 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8082(2) 0.3576(2) 0.56861(18) 0.0537(6) Uani 1 1 d . . . . .
C9 C 0.6860(2) 0.4463(2) 0.60176(16) 0.0486(5) Uani 1 1 d . . . . .
C10 C 0.5952(2) 0.4152(2) 0.70602(17) 0.0526(5) Uani 1 1 d . . . . .
C11 C 0.4855(3) 0.5052(2) 0.73297(18) 0.0597(6) Uani 1 1 d . . . . .
C12 C 0.4553(3) 0.6316(2) 0.6590(2) 0.0593(6) Uani 1 1 d . . . . .
C13 C 0.3409(3) 0.7226(3) 0.6867(3) 0.0811(8) Uani 1 1 d . . . . .
H13 H 0.2848 0.7012 0.7550 0.097 Uiso 1 1 calc R U . . .
C14 C 0.3122(4) 0.8408(3) 0.6144(3) 0.0913(9) Uani 1 1 d . . . . .
H14 H 0.2373 0.9003 0.6337 0.110 Uiso 1 1 calc R U . . .
C15 C 0.3936(4) 0.8731(3) 0.5127(3) 0.0844(8) Uani 1 1 d . . . . .
H15 H 0.3725 0.9541 0.4634 0.101 Uiso 1 1 calc R U . . .
C16 C 0.5047(3) 0.7874(2) 0.4835(2) 0.0711(7) Uani 1 1 d . . . . .
H16 H 0.5587 0.8111 0.4146 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5392(2) 0.6638(2) 0.55580(18) 0.0538(6) Uani 1 1 d . . . . .
C18 C 0.6545(2) 0.5693(2) 0.52743(17) 0.0497(5) Uani 1 1 d . . . . .
C19 C 0.9213(4) 0.5703(3) 0.2766(2) 0.0875(8) Uani 1 1 d . . . . .
H19 H 0.8823 0.6526 0.2382 0.105 Uiso 1 1 calc R U . . .
C20 C 0.6003(3) 0.2840(2) 0.79152(19) 0.0609(6) Uani 1 1 d . . . . .
C21 C 0.6896(3) 0.2682(3) 0.88525(19) 0.0732(7) Uani 1 1 d . . . . .
H21A H 0.6422 0.3265 0.9277 0.088 Uiso 1 1 calc R U . . .
H21B H 0.7903 0.2955 0.8565 0.088 Uiso 1 1 calc R U . . .
C22 C 0.7050(3) 0.1308(3) 0.9613(2) 0.0889(9) Uani 1 1 d . . . . .
H22A H 0.6046 0.1008 0.9860 0.107 Uiso 1 1 calc R U . . .
H22B H 0.7596 0.0735 0.9204 0.107 Uiso 1 1 calc R U . . .
C23 C 0.7842(5) 0.1189(4) 1.0582(3) 0.1178(12) Uani 1 1 d . . . . .
H23A H 0.7283 0.1745 1.1002 0.141 Uiso 1 1 calc R U . . .
H23B H 0.8838 0.1506 1.0336 0.141 Uiso 1 1 calc R U . . .
C24 C 0.8023(5) -0.0188(4) 1.1324(3) 0.1552(17) Uani 1 1 d . . . . .
H24A H 0.7041 -0.0491 1.1612 0.233 Uiso 1 1 calc R U . . .
H24B H 0.8580 -0.0198 1.1917 0.233 Uiso 1 1 calc R U . . .
H24C H 0.8562 -0.0750 1.0914 0.233 Uiso 1 1 calc R U . . .
C25 C 0.3932(3) 0.4715(3) 0.8361(2) 0.0808(8) Uani 1 1 d . . . . .
C26 C 0.3137(4) 0.4479(3) 0.9185(3) 0.1127(12) Uani 1 1 d D . . . .
C27 C 0.1816(8) 0.4164(8) 1.0069(5) 0.138(3) Uani 0.642(9) 1 d D . P A 1
H27A H 0.1769 0.4757 1.0519 0.166 Uiso 0.642(9) 1 calc R U P A 1
H27B H 0.0889 0.4341 0.9716 0.166 Uiso 0.642(9) 1 calc R U P A 1
C28 C 0.1852(10) 0.2777(8) 1.0818(7) 0.157(5) Uani 0.642(9) 1 d D . P A 1
H28A H 0.1999 0.2141 1.0402 0.189 Uiso 0.642(9) 1 calc R U P A 1
H28B H 0.0929 0.2632 1.1313 0.189 Uiso 0.642(9) 1 calc R U P A 1
C29 C 0.3209(8) 0.2715(8) 1.1436(8) 0.158(4) Uani 0.642(9) 1 d D . P A 1
H29A H 0.3112 0.3441 1.1754 0.190 Uiso 0.642(9) 1 calc R U P A 1
H29B H 0.4134 0.2769 1.0940 0.190 Uiso 0.642(9) 1 calc R U P A 1
C30 C 0.3269(16) 0.1428(10) 1.2334(7) 0.175(6) Uani 0.642(9) 1 d D . P A 1
H30A H 0.2266 0.1262 1.2686 0.263 Uiso 0.642(9) 1 calc R U P A 1
H30B H 0.3908 0.1477 1.2864 0.263 Uiso 0.642(9) 1 calc R U P A 1
H30C H 0.3670 0.0733 1.2020 0.263 Uiso 0.642(9) 1 calc R U P A 1
C27A C 0.2688(14) 0.3992(12) 1.0476(10) 0.103(4) Uani 0.359(9) 1 d D . P A 2
H27C H 0.3482 0.4117 1.0874 0.123 Uiso 0.359(9) 1 calc R U P A 2
H27D H 0.1751 0.4451 1.0690 0.123 Uiso 0.359(9) 1 calc R U P A 2
C28A C 0.250(3) 0.2548(13) 1.0681(17) 0.258(19) Uani 0.359(9) 1 d D . P A 2
H28C H 0.2000 0.2442 1.0089 0.310 Uiso 0.359(9) 1 calc R U P A 2
H28D H 0.3497 0.2084 1.0659 0.310 Uiso 0.359(9) 1 calc R U P A 2
C29A C 0.1600(18) 0.1920(14) 1.1761(11) 0.159(7) Uani 0.359(9) 1 d D . P A 2
H29C H 0.0926 0.1304 1.1700 0.191 Uiso 0.359(9) 1 calc R U P A 2
H29D H 0.1048 0.2553 1.2107 0.191 Uiso 0.359(9) 1 calc R U P A 2
C30A C 0.301(3) 0.1258(17) 1.231(2) 0.25(2) Uani 0.359(9) 1 d D . P A 2
H30D H 0.3302 0.0454 1.2119 0.374 Uiso 0.359(9) 1 calc R U P A 2
H30E H 0.2790 0.1076 1.3087 0.374 Uiso 0.359(9) 1 calc R U P A 2
H30F H 0.3815 0.1824 1.2058 0.374 Uiso 0.359(9) 1 calc R U P A 2
O1 O 1.0227(3) 0.5201(2) 0.22829(18) 0.1154(8) Uani 1 1 d . . . . .
O2 O 0.5251(2) 0.19995(17) 0.78560(15) 0.0814(6) 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 C18 1.417(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.429(3) . ?
C2 C19 1.477(4) . ?
C3 C4 1.415(3) . ?
C3 C8 1.416(3) . ?
C4 C5 1.353(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.466(3) . ?
C9 C18 1.408(3) . ?
C9 C10 1.440(3) . ?
C10 C11 1.377(3) . ?
C10 C20 1.513(3) . ?
C11 C12 1.431(3) . ?
C11 C25 1.436(3) . ?
C12 C17 1.401(3) . ?
C12 C13 1.413(3) . ?
C13 C14 1.355(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.407(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.447(3) . ?
C19 O1 1.194(3) . ?
C19 H19 0.9300 . ?
C20 O2 1.210(3) . ?
C20 C21 1.489(3) . ?
C21 C22 1.516(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.477(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.511(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.171(4) . ?
C26 C27 1.519(2) . ?
C26 C27A 1.596(12) . ?
C27 C28 1.519(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.519(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.520(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27A C28A 1.520(2) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A C29A 1.519(2) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C29A C30A 1.520(2) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 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 C1 C18 123.9(2) . . ?
C2 C1 H1 118.0 . . ?
C18 C1 H1 118.0 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 C19 114.8(2) . . ?
C3 C2 C19 125.8(2) . . ?
C4 C3 C8 119.4(2) . . ?
C4 C3 C2 121.4(2) . . ?
C8 C3 C2 119.2(2) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C3 116.6(2) . . ?
C7 C8 C9 123.1(2) . . ?
C3 C8 C9 120.3(2) . . ?
C18 C9 C10 117.70(19) . . ?
C18 C9 C8 118.36(19) . . ?
C10 C9 C8 123.94(19) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 C20 113.59(19) . . ?
C9 C10 C20 125.56(19) . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 C25 120.0(2) . . ?
C12 C11 C25 118.0(2) . . ?
C17 C12 C13 119.7(2) . . ?
C17 C12 C11 118.77(19) . . ?
C13 C12 C11 121.5(2) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 117.7(2) . . ?
C12 C17 C18 119.3(2) . . ?
C16 C17 C18 123.0(2) . . ?
C9 C18 C1 118.73(19) . . ?
C9 C18 C17 121.51(19) . . ?
C1 C18 C17 119.8(2) . . ?
O1 C19 C2 128.4(3) . . ?
O1 C19 H19 115.8 . . ?
C2 C19 H19 115.8 . . ?
O2 C20 C21 122.7(2) . . ?
O2 C20 C10 119.7(2) . . ?
C21 C20 C10 117.4(2) . . ?
C20 C21 C22 115.0(2) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 114.3(3) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 114.0(3) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C11 177.3(3) . . ?
C25 C26 C27 165.8(5) . . ?
C25 C26 C27A 157.5(6) . . ?
C28 C27 C26 116.4(5) . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C27 C28 C29 102.2(6) . . ?
C27 C28 H28A 111.3 . . ?
C29 C28 H28A 111.3 . . ?
C27 C28 H28B 111.3 . . ?
C29 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
C28 C29 C30 108.3(6) . . ?
C28 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
C28 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28A C27A C26 103.3(9) . . ?
C28A C27A H27C 111.1 . . ?
C26 C27A H27C 111.1 . . ?
C28A C27A H27D 111.1 . . ?
C26 C27A H27D 111.1 . . ?
H27C C27A H27D 109.1 . . ?
C29A C28A C27A 114.8(12) . . ?
C29A C28A H28C 108.6 . . ?
C27A C28A H28C 108.6 . . ?
C29A C28A H28D 108.6 . . ?
C27A C28A H28D 108.6 . . ?
H28C C28A H28D 107.6 . . ?
C28A C29A C30A 93.5(18) . . ?
C28A C29A H29C 113.0 . . ?
C30A C29A H29C 113.0 . . ?
C28A C29A H29D 113.0 . . ?
C30A C29A H29D 113.0 . . ?
H29C C29A H29D 110.4 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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 C1 C2 C3 -0.2(3) . . . . ?
C18 C1 C2 C19 -179.8(2) . . . . ?
C1 C2 C3 C4 -178.4(2) . . . . ?
C19 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C3 C8 1.6(3) . . . . ?
C19 C2 C3 C8 -178.9(2) . . . . ?
C8 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C5 -179.5(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C6 C7 C8 C9 -179.5(2) . . . . ?
C4 C3 C8 C7 -0.5(3) . . . . ?
C2 C3 C8 C7 179.5(2) . . . . ?
C4 C3 C8 C9 179.21(19) . . . . ?
C2 C3 C8 C9 -0.7(3) . . . . ?
C7 C8 C9 C18 178.3(2) . . . . ?
C3 C8 C9 C18 -1.5(3) . . . . ?
C7 C8 C9 C10 -2.0(3) . . . . ?
C3 C8 C9 C10 178.34(19) . . . . ?
C18 C9 C10 C11 -2.4(3) . . . . ?
C8 C9 C10 C11 177.84(19) . . . . ?
C18 C9 C10 C20 173.20(19) . . . . ?
C8 C9 C10 C20 -6.6(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C20 C10 C11 C12 -175.2(2) . . . . ?
C9 C10 C11 C25 178.4(2) . . . . ?
C20 C10 C11 C25 2.3(3) . . . . ?
C10 C11 C12 C17 0.7(3) . . . . ?
C25 C11 C12 C17 -176.9(2) . . . . ?
C10 C11 C12 C13 179.0(2) . . . . ?
C25 C11 C12 C13 1.4(3) . . . . ?
C17 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 -178.6(2) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C11 C12 C17 C16 178.4(2) . . . . ?
C13 C12 C17 C18 -179.0(2) . . . . ?
C11 C12 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C12 0.0(3) . . . . ?
C15 C16 C17 C18 179.0(2) . . . . ?
C10 C9 C18 C1 -177.05(18) . . . . ?
C8 C9 C18 C1 2.8(3) . . . . ?
C10 C9 C18 C17 2.4(3) . . . . ?
C8 C9 C18 C17 -177.80(17) . . . . ?
C2 C1 C18 C9 -2.0(3) . . . . ?
C2 C1 C18 C17 178.5(2) . . . . ?
C12 C17 C18 C9 -0.9(3) . . . . ?
C16 C17 C18 C9 -179.9(2) . . . . ?
C12 C17 C18 C1 178.53(19) . . . . ?
C16 C17 C18 C1 -0.5(3) . . . . ?
C1 C2 C19 O1 179.0(3) . . . . ?
C3 C2 C19 O1 -0.5(5) . . . . ?
C11 C10 C20 O2 90.6(3) . . . . ?
C9 C10 C20 O2 -85.3(3) . . . . ?
C11 C10 C20 C21 -84.6(3) . . . . ?
C9 C10 C20 C21 99.6(3) . . . . ?
O2 C20 C21 C22 11.5(4) . . . . ?
C10 C20 C21 C22 -173.5(2) . . . . ?
C20 C21 C22 C23 -175.7(3) . . . . ?
C21 C22 C23 C24 -178.7(3) . . . . ?
C25 C26 C27 C28 106.3(17) . . . . ?
C26 C27 C28 C29 66.5(11) . . . . ?
C27 C28 C29 C30 172.6(8) . . . . ?
C25 C26 C27A C28A -90.1(18) . . . . ?
C26 C27A C28A C29A -161(2) . . . . ?
C27A C28A C29A C30A -103(2) . . . . ?

_refine_diff_density_max         0.179
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1965357'
loop_
_audit_author_name
_audit_author_address
'Beeraiah Baire'
;IIT Madras
India
;
_audit_update_record             
;
2019-11-13 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H18 Br2 O'
_chemical_formula_weight         590.29

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           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   13.5539(7)
_cell_length_b                   17.8625(8)
_cell_length_c                   12.4649(9)
_cell_angle_alpha                90
_cell_angle_beta                 122.657(2)
_cell_angle_gamma                90
_cell_volume                     2540.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.215
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7587
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         24.828
_diffrn_reflns_theta_full        24.828
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.824
_reflns_number_total             3604
_reflns_number_gt                2513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_max     0.648
_reflns_Friedel_fraction_full    0.648

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 897 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3604
_refine_ls_number_parameters     325
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.40856(8) -0.04912(6) 0.03458(7) 0.0837(4) Uani 1 1 d . . . . .
Br2 Br -0.25190(9) 0.16883(6) 0.13975(8) 0.0979(4) Uani 1 1 d . . . . .
C1 C 0.1967(6) 0.1798(4) 1.0624(6) 0.0373(17) Uani 1 1 d . . . . .
C2 C 0.0875(8) 0.2093(4) 1.0346(8) 0.0488(19) Uani 1 1 d . . . . .
H2 H 0.0246 0.2127 0.9506 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0754(8) 0.2325(4) 1.1299(8) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.0040 0.2519 1.1106 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1686(9) 0.2278(5) 1.2574(8) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.1586 0.2433 1.3222 0.088 Uiso 1 1 calc R U . . .
C5 C 0.2733(8) 0.2006(4) 1.2861(7) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.3350 0.1982 1.3710 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2911(6) 0.1760(4) 1.1921(6) 0.0427(19) Uani 1 1 d . . . . .
C7 C 0.4004(6) 0.1495(4) 1.2194(6) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.4640 0.1493 1.3033 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4150(6) 0.1240(4) 1.1256(6) 0.0450(19) Uani 1 1 d . . . . .
H8 H 0.4876 0.1054 1.1472 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3225(5) 0.1254(3) 0.9970(5) 0.0314(16) Uani 1 1 d . . . . .
C10 C 0.2153(6) 0.1543(3) 0.9646(6) 0.0352(17) Uani 1 1 d . . . . .
C11 C 0.3452(5) 0.1037(4) 0.8966(5) 0.0365(17) Uani 1 1 d . . . . .
C12 C 0.4282(6) 0.1451(4) 0.8867(7) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.4715 0.1822 0.9464 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4460(7) 0.1317(5) 0.7914(8) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.5018 0.1597 0.7874 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3833(6) 0.0777(4) 0.7002(7) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.3962 0.0692 0.6350 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3007(6) 0.0364(4) 0.7078(6) 0.0413(19) Uani 1 1 d . . . . .
H15 H 0.2566 0.0006 0.6458 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2827(5) 0.0472(3) 0.8055(6) 0.0328(16) Uani 1 1 d . . . . .
C17 C 0.1937(6) -0.0006(4) 0.8109(6) 0.0386(18) Uani 1 1 d . . . . .
C18 C 0.0928(6) -0.0220(4) 0.6874(6) 0.0418(18) Uani 1 1 d . . . . .
C19 C 0.0084(6) -0.0315(4) 0.5839(6) 0.0445(19) Uani 1 1 d . . . . .
C20 C -0.0904(6) -0.0396(4) 0.4542(6) 0.0403(18) Uani 1 1 d . . . . .
C21 C -0.0729(6) -0.0405(4) 0.3564(7) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.0030 -0.0379 0.3740 0.060 Uiso 1 1 calc R U . . .
C22 C -0.1669(7) -0.0453(4) 0.2308(6) 0.053(2) Uani 1 1 d . . . . .
H22 H -0.1539 -0.0479 0.1648 0.064 Uiso 1 1 calc R U . . .
C23 C -0.2795(6) -0.0464(4) 0.2045(7) 0.050(2) Uani 1 1 d . . . . .
C24 C -0.2979(7) -0.0451(5) 0.3010(8) 0.067(3) Uani 1 1 d . . . . .
H24 H -0.3738 -0.0461 0.2834 0.080 Uiso 1 1 calc R U . . .
C25 C -0.2039(7) -0.0424(5) 0.4252(7) 0.063(2) Uani 1 1 d . . . . .
H25 H -0.2173 -0.0424 0.4910 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1236(6) 0.1614(3) 0.8331(6) 0.0357(17) Uani 1 1 d . . . . .
C27 C 0.0567(6) 0.1648(4) 0.7208(6) 0.0396(18) Uani 1 1 d . . . . .
C28 C -0.0170(6) 0.1662(3) 0.5827(6) 0.0368(17) Uani 1 1 d . . . . .
C29 C 0.0312(6) 0.1533(4) 0.5110(7) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.1113 0.1448 0.5518 0.055 Uiso 1 1 calc R U . . .
C30 C -0.0382(7) 0.1530(4) 0.3792(7) 0.053(2) Uani 1 1 d . . . . .
H30 H -0.0056 0.1441 0.3312 0.064 Uiso 1 1 calc R U . . .
C31 C -0.1569(7) 0.1660(4) 0.3206(6) 0.055(2) Uani 1 1 d . . . . .
C32 C -0.2066(6) 0.1787(4) 0.3891(7) 0.052(2) Uani 1 1 d . . . . .
H32 H -0.2866 0.1879 0.3476 0.062 Uiso 1 1 calc R U . . .
C33 C -0.1377(6) 0.1778(4) 0.5204(6) 0.047(2) Uani 1 1 d . . . . .
H33 H -0.1716 0.1849 0.5676 0.056 Uiso 1 1 calc R U . . .
O1 O 0.2046(4) -0.0201(3) 0.9102(5) 0.0523(14) 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
Br1 C23 1.884(7) . ?
Br2 C31 1.900(6) . ?
C1 C6 1.423(8) . ?
C1 C2 1.426(11) . ?
C1 C10 1.445(9) . ?
C2 C3 1.348(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.411(10) . ?
C7 C8 1.365(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(9) . ?
C9 C11 1.493(9) . ?
C10 C26 1.431(8) . ?
C11 C12 1.406(10) . ?
C11 C16 1.410(9) . ?
C12 C13 1.355(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.509(10) . ?
C17 O1 1.216(7) . ?
C17 C18 1.454(9) . ?
C18 C19 1.187(8) . ?
C19 C20 1.447(9) . ?
C20 C21 1.362(9) . ?
C20 C25 1.378(10) . ?
C21 C22 1.389(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(10) . ?
C24 C25 1.376(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.190(8) . ?
C27 C28 1.451(8) . ?
C28 C29 1.380(10) . ?
C28 C33 1.397(9) . ?
C29 C30 1.384(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.363(10) . ?
C32 C33 1.379(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.2(7) . . ?
C6 C1 C10 118.9(6) . . ?
C2 C1 C10 122.8(6) . . ?
C3 C2 C1 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 121.1(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.7(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 122.7(7) . . ?
C5 C6 C1 119.0(7) . . ?
C7 C6 C1 118.3(6) . . ?
C8 C7 C6 121.6(6) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.2(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 C11 120.8(5) . . ?
C8 C9 C11 119.4(6) . . ?
C9 C10 C26 119.6(6) . . ?
C9 C10 C1 120.4(6) . . ?
C26 C10 C1 120.0(6) . . ?
C12 C11 C16 117.9(7) . . ?
C12 C11 C9 118.3(6) . . ?
C16 C11 C9 123.7(6) . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 118.5(7) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 121.4(7) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 119.7(6) . . ?
C15 C16 C17 119.1(6) . . ?
C11 C16 C17 121.1(6) . . ?
O1 C17 C18 122.0(7) . . ?
O1 C17 C16 123.2(6) . . ?
C18 C17 C16 114.8(6) . . ?
C19 C18 C17 173.0(7) . . ?
C18 C19 C20 175.7(8) . . ?
C21 C20 C25 118.3(6) . . ?
C21 C20 C19 119.9(6) . . ?
C25 C20 C19 121.7(7) . . ?
C20 C21 C22 120.9(7) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.6(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 Br1 119.6(6) . . ?
C22 C23 Br1 120.4(6) . . ?
C23 C24 C25 119.9(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 121.3(7) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C27 C26 C10 172.5(7) . . ?
C26 C27 C28 175.0(7) . . ?
C29 C28 C33 119.1(6) . . ?
C29 C28 C27 120.1(6) . . ?
C33 C28 C27 120.8(7) . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 118.6(8) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C32 C31 C30 121.7(7) . . ?
C32 C31 Br2 119.4(6) . . ?
C30 C31 Br2 118.8(7) . . ?
C31 C32 C33 119.6(7) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.1(7) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(10) . . . . ?
C10 C1 C2 C3 -179.8(7) . . . . ?
C1 C2 C3 C4 -0.3(12) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C3 C4 C5 C6 -0.8(13) . . . . ?
C4 C5 C6 C7 178.1(8) . . . . ?
C4 C5 C6 C1 0.1(12) . . . . ?
C2 C1 C6 C5 0.5(10) . . . . ?
C10 C1 C6 C5 179.9(6) . . . . ?
C2 C1 C6 C7 -177.6(6) . . . . ?
C10 C1 C6 C7 1.8(10) . . . . ?
C5 C6 C7 C8 178.4(7) . . . . ?
C1 C6 C7 C8 -3.5(10) . . . . ?
C6 C7 C8 C9 2.1(10) . . . . ?
C7 C8 C9 C10 1.1(10) . . . . ?
C7 C8 C9 C11 174.3(6) . . . . ?
C8 C9 C10 C26 175.0(6) . . . . ?
C11 C9 C10 C26 1.9(9) . . . . ?
C8 C9 C10 C1 -2.8(9) . . . . ?
C11 C9 C10 C1 -175.9(6) . . . . ?
C6 C1 C10 C9 1.3(9) . . . . ?
C2 C1 C10 C9 -179.3(6) . . . . ?
C6 C1 C10 C26 -176.5(6) . . . . ?
C2 C1 C10 C26 2.9(10) . . . . ?
C10 C9 C11 C12 113.4(7) . . . . ?
C8 C9 C11 C12 -59.7(8) . . . . ?
C10 C9 C11 C16 -62.2(9) . . . . ?
C8 C9 C11 C16 124.7(7) . . . . ?
C16 C11 C12 C13 1.0(10) . . . . ?
C9 C11 C12 C13 -174.9(6) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C12 C13 C14 C15 -0.2(11) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
C14 C15 C16 C11 3.0(9) . . . . ?
C14 C15 C16 C17 -178.5(6) . . . . ?
C12 C11 C16 C15 -2.7(9) . . . . ?
C9 C11 C16 C15 173.0(5) . . . . ?
C12 C11 C16 C17 178.9(5) . . . . ?
C9 C11 C16 C17 -5.5(9) . . . . ?
C15 C16 C17 O1 146.6(6) . . . . ?
C11 C16 C17 O1 -34.9(9) . . . . ?
C15 C16 C17 C18 -33.4(8) . . . . ?
C11 C16 C17 C18 145.1(6) . . . . ?
C25 C20 C21 C22 -1.0(11) . . . . ?
C19 C20 C21 C22 -177.5(6) . . . . ?
C20 C21 C22 C23 2.5(11) . . . . ?
C21 C22 C23 C24 -2.1(12) . . . . ?
C21 C22 C23 Br1 177.6(5) . . . . ?
C22 C23 C24 C25 0.4(12) . . . . ?
Br1 C23 C24 C25 -179.4(6) . . . . ?
C23 C24 C25 C20 1.1(13) . . . . ?
C21 C20 C25 C24 -0.8(12) . . . . ?
C19 C20 C25 C24 175.6(7) . . . . ?
C33 C28 C29 C30 1.0(10) . . . . ?
C27 C28 C29 C30 178.7(6) . . . . ?
C28 C29 C30 C31 0.2(11) . . . . ?
C29 C30 C31 C32 -0.4(11) . . . . ?
C29 C30 C31 Br2 178.0(5) . . . . ?
C30 C31 C32 C33 -0.7(11) . . . . ?
Br2 C31 C32 C33 -179.1(5) . . . . ?
C31 C32 C33 C28 1.9(10) . . . . ?
C29 C28 C33 C32 -2.1(10) . . . . ?
C27 C28 C33 C32 -179.8(6) . . . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_SA8
_database_code_depnum_ccdc_archive 'CCDC 1878982'
loop_
_audit_author_name
_audit_author_address
'Beeraiah Baire'
;IIT Madras
India
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 O2'
_chemical_formula_sum            'C34 H20 O2'
_chemical_formula_weight         460.50

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                   31.9258(15)
_cell_length_b                   18.7977(9)
_cell_length_c                   8.2450(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.472(2)
_cell_angle_gamma                90
_cell_volume                     4916.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      26.63

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_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 axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38103
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.314
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4306
_reflns_number_gt                3169
_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       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_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)+(0.0832P)²+3.8362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4306
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.79306(9) 0.56388(15) 0.3036(4) 0.0707(8) Uani 1 1 d . . . . .
H1 H 0.8019 0.6090 0.2760 0.085 Uiso 1 1 calc R U . . .
C2 C 0.81659(11) 0.5057(2) 0.2718(5) 0.0901(11) Uani 1 1 d . . . . .
H2 H 0.8412 0.5119 0.2226 0.108 Uiso 1 1 calc R U . . .
C3 C 0.80481(13) 0.4402(2) 0.3106(5) 0.0921(11) Uani 1 1 d . . . . .
H3 H 0.8212 0.4012 0.2888 0.110 Uiso 1 1 calc R U . . .
C4 C 0.76882(14) 0.43055(16) 0.3820(5) 0.0962(12) Uani 1 1 d . . . . .
H4 H 0.7607 0.3849 0.4088 0.115 Uiso 1 1 calc R U . . .
C5 C 0.74418(11) 0.48880(16) 0.4151(4) 0.0816(9) Uani 1 1 d . . . . .
H5 H 0.7195 0.4822 0.4634 0.098 Uiso 1 1 calc R U . . .
C6 C 0.75652(7) 0.55631(12) 0.3758(3) 0.0510(6) Uani 1 1 d . . . . .
C7 C 0.73221(8) 0.61781(13) 0.4065(3) 0.0531(6) Uani 1 1 d . . . . .
C8 C 0.71233(8) 0.67022(14) 0.4269(3) 0.0548(6) Uani 1 1 d . . . . .
C9 C 0.68769(7) 0.73429(12) 0.4414(3) 0.0456(6) Uani 1 1 d . . . . .
C10 C 0.67163(7) 0.74789(11) 0.6009(3) 0.0422(5) Uani 1 1 d . . . . .
C11 C 0.69562(8) 0.72679(13) 0.7431(3) 0.0558(7) Uani 1 1 d . . . . .
H11 H 0.7201 0.7007 0.7366 0.067 Uiso 1 1 calc R U . . .
C12 C 0.68385(9) 0.74378(15) 0.8936(3) 0.0636(7) Uani 1 1 d . . . . .
H12 H 0.7005 0.7298 0.9880 0.076 Uiso 1 1 calc R U . . .
C13 C 0.64746(9) 0.78143(14) 0.9041(3) 0.0610(7) Uani 1 1 d . . . . .
H13 H 0.6394 0.7930 1.0057 0.073 Uiso 1 1 calc R U . . .
C14 C 0.62288(8) 0.80207(13) 0.7636(3) 0.0532(6) Uani 1 1 d . . . . .
H14 H 0.5981 0.8273 0.7719 0.064 Uiso 1 1 calc R U . . .
C15 C 0.63422(7) 0.78614(11) 0.6103(3) 0.0420(5) Uani 1 1 d . . . . .
C16 C 0.60636(7) 0.80929(12) 0.4626(3) 0.0425(5) Uani 1 1 d . . . . .
C17 C 0.59984(7) 0.88221(12) 0.4347(3) 0.0491(6) Uani 1 1 d . . . . .
H17 H 0.6138 0.9144 0.5075 0.059 Uiso 1 1 calc R U . . .
C18 C 0.57378(7) 0.90792(13) 0.3043(3) 0.0515(6) Uani 1 1 d . U . . .
C19 C 0.55206(7) 0.86005(14) 0.1907(3) 0.0527(7) Uani 1 1 d . . . . .
C20 C 0.52348(9) 0.88134(18) 0.0554(3) 0.0671(8) Uani 1 1 d . . . . .
H20 H 0.5191 0.9296 0.0352 0.081 Uiso 1 1 calc R U . . .
C21 C 0.50246(9) 0.8335(2) -0.0445(3) 0.0767(10) Uani 1 1 d . . . . .
H21 H 0.4836 0.8493 -0.1313 0.092 Uiso 1 1 calc R U . . .
C22 C 0.50856(9) 0.7611(2) -0.0197(3) 0.0754(9) Uani 1 1 d . . . . .
H22 H 0.4941 0.7287 -0.0905 0.091 Uiso 1 1 calc R U . . .
C23 C 0.53598(8) 0.73701(17) 0.1091(3) 0.0627(7) Uani 1 1 d . . . . .
H23 H 0.5401 0.6884 0.1249 0.075 Uiso 1 1 calc R U . . .
C24 C 0.55787(7) 0.78560(13) 0.2172(3) 0.0484(6) Uani 1 1 d . . . . .
C25 C 0.58534(7) 0.76122(12) 0.3565(3) 0.0435(5) Uani 1 1 d . . . . .
C26 C 0.58970(7) 0.68637(13) 0.3860(3) 0.0502(6) Uani 1 1 d . . . . .
C27 C 0.59272(9) 0.62385(14) 0.4082(3) 0.0609(7) Uani 1 1 d . . . . .
C28 C 0.59648(11) 0.54856(15) 0.4304(4) 0.0768(9) Uani 1 1 d . . . . .
C29 C 0.63018(13) 0.52058(19) 0.5330(6) 0.1079(14) Uani 1 1 d . . . . .
H29 H 0.6496 0.5508 0.5900 0.129 Uiso 1 1 calc R U . . .
C30 C 0.63458(19) 0.4475(3) 0.5496(9) 0.160(3) Uani 1 1 d . . . . .
H30 H 0.6572 0.4282 0.6164 0.192 Uiso 1 1 calc R U . . .
C31 C 0.6049(3) 0.4040(3) 0.4657(12) 0.185(4) Uani 1 1 d . . . . .
H31 H 0.6082 0.3549 0.4750 0.223 Uiso 1 1 calc R U . . .
C32 C 0.5713(3) 0.4301(3) 0.3701(9) 0.169(3) Uani 1 1 d . . . . .
H32 H 0.5513 0.3996 0.3171 0.203 Uiso 1 1 calc R U . . .
C33 C 0.56712(17) 0.5037(2) 0.3524(6) 0.1225(16) Uani 1 1 d . . . . .
H33 H 0.5441 0.5224 0.2868 0.147 Uiso 1 1 calc R U . . .
C34 C 0.57061(10) 0.98673(16) 0.2981(4) 0.0728(9) Uani 1 1 d . U . . .
H34 H 0.5850 1.0110 0.3857 0.087 Uiso 1 1 calc R U . . .
O1 O 0.68178(6) 0.77418(10) 0.3259(2) 0.0640(5) Uani 1 1 d . . . . .
O2 O 0.55230(9) 1.02229(13) 0.1970(3) 0.1105(9) 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 1.368(4) . ?
C1 C6 1.375(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.337(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(3) . ?
C7 C8 1.194(3) . ?
C8 C9 1.451(3) . ?
C9 O1 1.210(3) . ?
C9 C10 1.487(3) . ?
C10 C11 1.384(3) . ?
C10 C15 1.404(3) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.489(3) . ?
C16 C25 1.378(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.371(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(4) . ?
C18 C34 1.485(4) . ?
C19 C20 1.417(4) . ?
C19 C24 1.425(4) . ?
C20 C21 1.346(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.406(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.439(3) . ?
C25 C26 1.432(3) . ?
C26 C27 1.192(3) . ?
C27 C28 1.430(4) . ?
C28 C33 1.367(5) . ?
C28 C29 1.394(5) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.350(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O2 1.172(3) . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.7(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 C7 119.8(2) . . ?
C5 C6 C7 121.8(2) . . ?
C8 C7 C6 177.6(3) . . ?
C7 C8 C9 176.6(3) . . ?
O1 C9 C8 119.2(2) . . ?
O1 C9 C10 123.4(2) . . ?
C8 C9 C10 117.4(2) . . ?
C11 C10 C15 119.6(2) . . ?
C11 C10 C9 119.1(2) . . ?
C15 C10 C9 121.14(19) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 118.2(2) . . ?
C14 C15 C16 119.3(2) . . ?
C10 C15 C16 122.6(2) . . ?
C25 C16 C17 118.9(2) . . ?
C25 C16 C15 122.0(2) . . ?
C17 C16 C15 119.0(2) . . ?
C18 C17 C16 122.7(2) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 C34 114.3(3) . . ?
C19 C18 C34 125.6(2) . . ?
C20 C19 C18 124.2(3) . . ?
C20 C19 C24 117.4(3) . . ?
C18 C19 C24 118.3(2) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 C25 120.9(2) . . ?
C19 C24 C25 119.5(2) . . ?
C16 C25 C26 120.4(2) . . ?
C16 C25 C24 120.5(2) . . ?
C26 C25 C24 119.2(2) . . ?
C27 C26 C25 178.8(3) . . ?
C26 C27 C28 178.5(3) . . ?
C33 C28 C29 119.6(4) . . ?
C33 C28 C27 120.5(4) . . ?
C29 C28 C27 119.9(3) . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 118.9(6) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 122.2(5) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 118.8(6) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C28 C33 C32 120.6(6) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
O2 C34 C18 128.3(4) . . ?
O2 C34 H34 115.8 . . ?
C18 C34 H34 115.8 . . ?

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 -0.2(5) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
O1 C9 C10 C11 -145.1(2) . . . . ?
C8 C9 C10 C11 33.7(3) . . . . ?
O1 C9 C10 C15 30.2(4) . . . . ?
C8 C9 C10 C15 -151.0(2) . . . . ?
C15 C10 C11 C12 -1.2(4) . . . . ?
C9 C10 C11 C12 174.2(2) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
C13 C14 C15 C16 179.6(2) . . . . ?
C11 C10 C15 C14 0.6(3) . . . . ?
C9 C10 C15 C14 -174.7(2) . . . . ?
C11 C10 C15 C16 -178.7(2) . . . . ?
C9 C10 C15 C16 6.0(3) . . . . ?
C14 C15 C16 C25 -114.2(2) . . . . ?
C10 C15 C16 C25 65.2(3) . . . . ?
C14 C15 C16 C17 63.0(3) . . . . ?
C10 C15 C16 C17 -117.7(2) . . . . ?
C25 C16 C17 C18 -1.0(3) . . . . ?
C15 C16 C17 C18 -178.2(2) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C16 C17 C18 C34 179.0(2) . . . . ?
C17 C18 C19 C20 177.9(2) . . . . ?
C34 C18 C19 C20 -1.1(4) . . . . ?
C17 C18 C19 C24 0.6(3) . . . . ?
C34 C18 C19 C24 -178.4(2) . . . . ?
C18 C19 C20 C21 -177.2(2) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C19 -1.1(3) . . . . ?
C22 C23 C24 C25 177.4(2) . . . . ?
C20 C19 C24 C23 0.9(3) . . . . ?
C18 C19 C24 C23 178.4(2) . . . . ?
C20 C19 C24 C25 -177.64(19) . . . . ?
C18 C19 C24 C25 -0.1(3) . . . . ?
C17 C16 C25 C26 -177.0(2) . . . . ?
C15 C16 C25 C26 0.2(3) . . . . ?
C17 C16 C25 C24 1.4(3) . . . . ?
C15 C16 C25 C24 178.5(2) . . . . ?
C23 C24 C25 C16 -179.4(2) . . . . ?
C19 C24 C25 C16 -0.8(3) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C19 C24 C25 C26 177.5(2) . . . . ?
C33 C28 C29 C30 2.6(6) . . . . ?
C27 C28 C29 C30 -177.7(3) . . . . ?
C28 C29 C30 C31 -1.0(7) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C30 C31 C32 C33 1.8(10) . . . . ?
C29 C28 C33 C32 -2.1(6) . . . . ?
C27 C28 C33 C32 178.2(4) . . . . ?
C31 C32 C33 C28 -0.1(9) . . . . ?
C17 C18 C34 O2 176.2(3) . . . . ?
C19 C18 C34 O2 -4.8(4) . . . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.049

