# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_170514c
_database_code_depnum_ccdc_archive 'CCDC 1562545'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 O3'
_chemical_formula_weight         584.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.6945(11)
_cell_length_b                   13.2531(12)
_cell_length_c                   13.4125(13)
_cell_angle_alpha                100.913(2)
_cell_angle_beta                 112.500(3)
_cell_angle_gamma                104.312(2)
_cell_volume                     1613.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    793
_cell_measurement_theta_min      2.248
_cell_measurement_theta_max      18.997

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9845
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8247
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1716
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5609
_reflns_number_gt                1876
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5609
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2165
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1483
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8906(3) 0.7399(2) 0.3168(2) 0.0515(8) Uani 1 1 d . . .
O2 O 0.6936(4) 0.7248(2) 0.1584(2) 0.0621(9) Uani 1 1 d . . .
O3 O 1.1354(3) 0.7698(2) 0.3648(2) 0.0589(9) Uani 1 1 d . . .
C1 C 0.7980(5) 0.6731(4) 0.1976(4) 0.0511(13) Uani 1 1 d . . .
C2 C 0.5745(6) 0.7022(5) 0.1783(4) 0.0594(14) Uani 1 1 d . . .
C3 C 0.4875(6) 0.7620(4) 0.1428(4) 0.0764(17) Uani 1 1 d . . .
H3 H 0.5107 0.8130 0.1078 0.092 Uiso 1 1 calc R . .
C4 C 0.3651(7) 0.7459(5) 0.1597(5) 0.094(2) Uani 1 1 d . . .
H4 H 0.3082 0.7885 0.1390 0.113 Uiso 1 1 calc R . .
C5 C 0.3272(7) 0.6664(6) 0.2074(6) 0.099(2) Uani 1 1 d . . .
H5 H 0.2439 0.6542 0.2173 0.119 Uiso 1 1 calc R . .
C6 C 0.4150(7) 0.6053(5) 0.2402(5) 0.0822(18) Uani 1 1 d . . .
H6 H 0.3904 0.5530 0.2734 0.099 Uiso 1 1 calc R . .
C7 C 0.5389(6) 0.6202(4) 0.2245(4) 0.0615(14) Uani 1 1 d . . .
C8 C 0.6384(5) 0.5555(4) 0.2617(4) 0.0616(14) Uani 1 1 d . . .
H8 H 0.7052 0.5929 0.3425 0.074 Uiso 1 1 calc R . .
C9 C 0.7296(5) 0.5563(3) 0.1967(4) 0.0494(12) Uani 1 1 d . . .
H9 H 0.6672 0.5091 0.1177 0.059 Uiso 1 1 calc R . .
C10 C 0.8519(5) 0.5149(4) 0.2497(4) 0.0535(13) Uani 1 1 d . . .
C11 C 0.8341(6) 0.4031(4) 0.2149(4) 0.0666(15) Uani 1 1 d . . .
H11 H 0.7447 0.3525 0.1598 0.080 Uiso 1 1 calc R . .
C12 C 0.9490(7) 0.3673(4) 0.2622(4) 0.0695(16) Uani 1 1 d . . .
H12 H 0.9350 0.2929 0.2413 0.083 Uiso 1 1 calc R . .
C13 C 1.0830(6) 0.4424(4) 0.3398(4) 0.0768(17) Uani 1 1 d . . .
H13 H 1.1607 0.4190 0.3691 0.092 Uiso 1 1 calc R . .
C14 C 1.1030(6) 0.5529(4) 0.3744(4) 0.0734(16) Uani 1 1 d . . .
H14 H 1.1940 0.6030 0.4273 0.088 Uiso 1 1 calc R . .
C15 C 0.9877(6) 0.5901(4) 0.3308(4) 0.0526(13) Uani 1 1 d . . .
C16 C 1.0126(5) 0.7105(4) 0.3773(4) 0.0509(13) Uani 1 1 d . . .
C17 C 1.0434(5) 0.7447(4) 0.4996(4) 0.0619(14) Uani 1 1 d . . .
H17A H 1.1251 0.7259 0.5435 0.074 Uiso 1 1 calc R . .
H17B H 0.9604 0.7034 0.5067 0.074 Uiso 1 1 calc R . .
C18 C 1.0769(5) 0.8675(4) 0.5502(4) 0.0645(15) Uani 1 1 d . . .
H18 H 0.9857 0.8809 0.5187 0.077 Uiso 1 1 calc R . .
C19 C 1.1777(5) 0.9333(4) 0.5113(4) 0.0545(13) Uani 1 1 d . . .
C20 C 1.2503(6) 1.0463(4) 0.5621(4) 0.0742(17) Uani 1 1 d . . .
H20 H 1.2384 1.0829 0.6223 0.089 Uiso 1 1 calc R . .
C21 C 1.3386(6) 1.1045(5) 0.5252(5) 0.086(2) Uani 1 1 d . . .
H21 H 1.3842 1.1801 0.5596 0.103 Uiso 1 1 calc R . .
C22 C 1.3601(6) 1.0533(5) 0.4395(5) 0.0829(18) Uani 1 1 d . . .
H22 H 1.4227 1.0934 0.4168 0.100 Uiso 1 1 calc R . .
C23 C 1.2895(5) 0.9412(5) 0.3851(4) 0.0715(16) Uani 1 1 d . . .
H23 H 1.3016 0.9057 0.3245 0.086 Uiso 1 1 calc R . .
C24 C 1.1992(5) 0.8826(4) 0.4238(4) 0.0560(14) Uani 1 1 d . . .
C25 C 0.8765(5) 0.6869(4) 0.1257(4) 0.0498(13) Uani 1 1 d . . .
C26 C 0.8677(5) 0.6009(4) 0.0434(4) 0.0594(14) Uani 1 1 d . . .
H26 H 0.8169 0.5290 0.0342 0.071 Uiso 1 1 calc R . .
C27 C 0.9341(6) 0.6210(5) -0.0257(4) 0.0770(17) Uani 1 1 d . . .
H27 H 0.9294 0.5623 -0.0793 0.092 Uiso 1 1 calc R . .
C28 C 1.0076(6) 0.7279(5) -0.0154(5) 0.0775(17) Uani 1 1 d . . .
H28 H 1.0501 0.7415 -0.0627 0.093 Uiso 1 1 calc R . .
C29 C 1.0157(6) 0.8130(5) 0.0663(5) 0.0726(16) Uani 1 1 d . . .
H29 H 1.0657 0.8850 0.0754 0.087 Uiso 1 1 calc R . .
C30 C 0.9508(5) 0.7928(4) 0.1347(4) 0.0629(15) Uani 1 1 d . . .
H30 H 0.9567 0.8518 0.1886 0.076 Uiso 1 1 calc R . .
C31 C 0.5551(5) 0.4389(4) 0.2499(5) 0.0697(16) Uani 1 1 d . . .
C32 C 0.4561(6) 0.3606(4) 0.1458(4) 0.0803(17) Uani 1 1 d . . .
H32 H 0.4394 0.3804 0.0802 0.096 Uiso 1 1 calc R . .
C33 C 0.3808(6) 0.2541(5) 0.1346(6) 0.101(2) Uani 1 1 d . . .
H33 H 0.3185 0.2029 0.0631 0.121 Uiso 1 1 calc R . .
C34 C 0.4003(8) 0.2260(6) 0.2318(8) 0.142(3) Uani 1 1 d . . .
H34 H 0.3497 0.1555 0.2261 0.170 Uiso 1 1 calc R . .
C35 C 0.4937(9) 0.3014(6) 0.3369(7) 0.177(4) Uani 1 1 d . . .
H35 H 0.5042 0.2823 0.4021 0.213 Uiso 1 1 calc R . .
C36 C 0.5728(7) 0.4059(5) 0.3464(5) 0.123(3) Uani 1 1 d . . .
H36 H 0.6387 0.4552 0.4182 0.147 Uiso 1 1 calc R . .
C37 C 1.1347(7) 0.9012(4) 0.6802(4) 0.0689(16) Uani 1 1 d . . .
C38 C 1.0512(7) 0.9216(4) 0.7308(6) 0.092(2) Uani 1 1 d . . .
H38 H 0.9577 0.9181 0.6867 0.110 Uiso 1 1 calc R . .
C39 C 1.1056(10) 0.9482(5) 0.8505(6) 0.111(3) Uani 1 1 d . . .
H39 H 1.0507 0.9667 0.8855 0.133 Uiso 1 1 calc R . .
C40 C 1.2379(11) 0.9464(5) 0.9132(6) 0.125(4) Uani 1 1 d . . .
H40 H 1.2721 0.9622 0.9915 0.150 Uiso 1 1 calc R . .
C41 C 1.3238(8) 0.9219(5) 0.8644(6) 0.113(3) Uani 1 1 d . . .
H41 H 1.4138 0.9193 0.9084 0.135 Uiso 1 1 calc R . .
C42 C 1.2717(7) 0.9010(5) 0.7471(5) 0.098(2) Uani 1 1 d . . .
H42 H 1.3293 0.8868 0.7129 0.117 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C16 1.440(5) . ?
O1 C1 1.462(5) . ?
O2 C2 1.372(5) . ?
O2 C1 1.435(5) . ?
O3 C24 1.400(5) . ?
O3 C16 1.441(5) . ?
C1 C25 1.509(6) . ?
C1 C9 1.536(5) . ?
C2 C3 1.375(6) . ?
C2 C7 1.393(6) . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.524(6) . ?
C8 C31 1.525(6) . ?
C8 C9 1.536(6) . ?
C8 H8 0.9800 . ?
C9 C10 1.519(6) . ?
C9 H9 0.9800 . ?
C10 C15 1.397(5) . ?
C10 C11 1.407(6) . ?
C11 C12 1.393(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.514(6) . ?
C16 C17 1.495(5) . ?
C17 C18 1.532(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.527(6) . ?
C18 C37 1.538(6) . ?
C18 H18 0.9800 . ?
C19 C24 1.366(6) . ?
C19 C20 1.394(6) . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.348(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(6) . ?
C23 H23 0.9300 . ?
C25 C26 1.385(5) . ?
C25 C30 1.389(6) . ?
C26 C27 1.393(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.387(6) . ?
C31 C36 1.405(6) . ?
C32 C33 1.389(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.359(7) . ?
C37 C42 1.396(7) . ?
C38 C39 1.417(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.350(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.397(7) . ?
C41 H41 0.9300 . ?
C42 H42 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
C16 O1 C1 116.2(3) . . ?
C2 O2 C1 120.6(4) . . ?
C24 O3 C16 116.3(4) . . ?
O2 C1 O1 103.8(3) . . ?
O2 C1 C25 103.3(4) . . ?
O1 C1 C25 111.8(4) . . ?
O2 C1 C9 112.5(4) . . ?
O1 C1 C9 106.9(3) . . ?
C25 C1 C9 117.7(4) . . ?
O2 C2 C3 115.0(6) . . ?
O2 C2 C7 122.9(5) . . ?
C3 C2 C7 122.0(5) . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.7(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 117.2(6) . . ?
C6 C7 C8 122.6(6) . . ?
C2 C7 C8 120.0(5) . . ?
C7 C8 C31 112.0(4) . . ?
C7 C8 C9 110.7(4) . . ?
C31 C8 C9 111.7(4) . . ?
C7 C8 H8 107.4 . . ?
C31 C8 H8 107.4 . . ?
C9 C8 H8 107.4 . . ?
C10 C9 C1 107.4(4) . . ?
C10 C9 C8 111.6(4) . . ?
C1 C9 C8 110.8(4) . . ?
C10 C9 H9 109.0 . . ?
C1 C9 H9 109.0 . . ?
C8 C9 H9 109.0 . . ?
C15 C10 C11 118.9(5) . . ?
C15 C10 C9 119.4(4) . . ?
C11 C10 C9 121.7(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.4(4) . . ?
C10 C15 C16 121.8(4) . . ?
C14 C15 C16 118.8(4) . . ?
O1 C16 O3 109.4(3) . . ?
O1 C16 C17 106.2(4) . . ?
O3 C16 C17 109.8(4) . . ?
O1 C16 C15 113.0(4) . . ?
O3 C16 C15 105.7(4) . . ?
C17 C16 C15 112.8(4) . . ?
C16 C17 C18 113.7(4) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 109.5(4) . . ?
C19 C18 C37 113.7(4) . . ?
C17 C18 C37 111.1(4) . . ?
C19 C18 H18 107.4 . . ?
C17 C18 H18 107.4 . . ?
C37 C18 H18 107.4 . . ?
C24 C19 C20 117.4(5) . . ?
C24 C19 C18 120.5(4) . . ?
C20 C19 C18 122.1(5) . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 118.3(5) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C19 C24 O3 124.3(5) . . ?
C19 C24 C23 121.8(5) . . ?
O3 C24 C23 113.8(5) . . ?
C26 C25 C30 117.6(5) . . ?
C26 C25 C1 124.0(5) . . ?
C30 C25 C1 118.1(5) . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 122.0(5) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C32 C31 C36 116.0(5) . . ?
C32 C31 C8 123.1(5) . . ?
C36 C31 C8 120.8(5) . . ?
C31 C32 C33 123.3(5) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C34 C33 C32 118.5(6) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.3(7) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121.3(6) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C38 C37 C42 118.9(6) . . ?
C38 C37 C18 121.7(6) . . ?
C42 C37 C18 119.0(6) . . ?
C37 C38 C39 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.5(8) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 121.8(8) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 118.1(8) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C37 C42 C41 121.1(7) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?

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
C2 O2 C1 O1 -82.5(4) . . . . ?
C2 O2 C1 C25 160.7(4) . . . . ?
C2 O2 C1 C9 32.7(5) . . . . ?
C16 O1 C1 O2 -176.5(3) . . . . ?
C16 O1 C1 C25 -65.8(5) . . . . ?
C16 O1 C1 C9 64.4(5) . . . . ?
C1 O2 C2 C3 176.1(4) . . . . ?
C1 O2 C2 C7 -7.6(6) . . . . ?
O2 C2 C3 C4 -179.5(4) . . . . ?
C7 C2 C3 C4 4.1(8) . . . . ?
C2 C3 C4 C5 -2.9(8) . . . . ?
C3 C4 C5 C6 1.4(9) . . . . ?
C4 C5 C6 C7 -1.2(9) . . . . ?
C5 C6 C7 C2 2.3(8) . . . . ?
C5 C6 C7 C8 178.9(5) . . . . ?
O2 C2 C7 C6 -179.8(4) . . . . ?
C3 C2 C7 C6 -3.8(7) . . . . ?
O2 C2 C7 C8 3.5(7) . . . . ?
C3 C2 C7 C8 179.5(4) . . . . ?
C6 C7 C8 C31 33.7(7) . . . . ?
C2 C7 C8 C31 -149.8(4) . . . . ?
C6 C7 C8 C9 159.0(4) . . . . ?
C2 C7 C8 C9 -24.5(6) . . . . ?
O2 C1 C9 C10 -174.9(4) . . . . ?
O1 C1 C9 C10 -61.6(5) . . . . ?
C25 C1 C9 C10 65.1(5) . . . . ?
O2 C1 C9 C8 -52.8(5) . . . . ?
O1 C1 C9 C8 60.5(5) . . . . ?
C25 C1 C9 C8 -172.8(4) . . . . ?
C7 C8 C9 C10 167.3(4) . . . . ?
C31 C8 C9 C10 -67.2(5) . . . . ?
C7 C8 C9 C1 47.7(5) . . . . ?
C31 C8 C9 C1 173.2(4) . . . . ?
C1 C9 C10 C15 28.7(6) . . . . ?
C8 C9 C10 C15 -92.9(5) . . . . ?
C1 C9 C10 C11 -147.9(4) . . . . ?
C8 C9 C10 C11 90.4(5) . . . . ?
C15 C10 C11 C12 1.4(7) . . . . ?
C9 C10 C11 C12 178.0(4) . . . . ?
C10 C11 C12 C13 -3.1(7) . . . . ?
C11 C12 C13 C14 2.6(8) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C11 C10 C15 C14 0.8(7) . . . . ?
C9 C10 C15 C14 -175.9(4) . . . . ?
C11 C10 C15 C16 -176.4(4) . . . . ?
C9 C10 C15 C16 6.9(6) . . . . ?
C13 C14 C15 C10 -1.3(7) . . . . ?
C13 C14 C15 C16 175.9(4) . . . . ?
C1 O1 C16 O3 89.7(4) . . . . ?
C1 O1 C16 C17 -151.9(4) . . . . ?
C1 O1 C16 C15 -27.7(5) . . . . ?
C24 O3 C16 O1 71.5(4) . . . . ?
C24 O3 C16 C17 -44.7(5) . . . . ?
C24 O3 C16 C15 -166.6(4) . . . . ?
C10 C15 C16 O1 -9.2(6) . . . . ?
C14 C15 C16 O1 173.6(4) . . . . ?
C10 C15 C16 O3 -128.7(4) . . . . ?
C14 C15 C16 O3 54.1(5) . . . . ?
C10 C15 C16 C17 111.3(5) . . . . ?
C14 C15 C16 C17 -65.9(6) . . . . ?
O1 C16 C17 C18 -58.8(5) . . . . ?
O3 C16 C17 C18 59.3(5) . . . . ?
C15 C16 C17 C18 176.9(4) . . . . ?
C16 C17 C18 C19 -43.0(6) . . . . ?
C16 C17 C18 C37 -169.5(4) . . . . ?
C17 C18 C19 C24 14.1(6) . . . . ?
C37 C18 C19 C24 139.1(5) . . . . ?
C17 C18 C19 C20 -166.3(4) . . . . ?
C37 C18 C19 C20 -41.3(7) . . . . ?
C24 C19 C20 C21 0.5(7) . . . . ?
C18 C19 C20 C21 -179.0(5) . . . . ?
C19 C20 C21 C22 -1.3(9) . . . . ?
C20 C21 C22 C23 2.0(9) . . . . ?
C21 C22 C23 C24 -1.9(8) . . . . ?
C20 C19 C24 O3 179.4(4) . . . . ?
C18 C19 C24 O3 -1.0(7) . . . . ?
C20 C19 C24 C23 -0.6(7) . . . . ?
C18 C19 C24 C23 179.0(4) . . . . ?
C16 O3 C24 C19 17.0(6) . . . . ?
C16 O3 C24 C23 -163.1(4) . . . . ?
C22 C23 C24 C19 1.2(7) . . . . ?
C22 C23 C24 O3 -178.7(4) . . . . ?
O2 C1 C25 C26 -112.0(5) . . . . ?
O1 C1 C25 C26 137.1(4) . . . . ?
C9 C1 C25 C26 12.7(6) . . . . ?
O2 C1 C25 C30 61.6(5) . . . . ?
O1 C1 C25 C30 -49.4(5) . . . . ?
C9 C1 C25 C30 -173.8(4) . . . . ?
C30 C25 C26 C27 1.4(7) . . . . ?
C1 C25 C26 C27 174.9(4) . . . . ?
C25 C26 C27 C28 -1.6(7) . . . . ?
C26 C27 C28 C29 1.5(8) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C25 0.9(8) . . . . ?
C26 C25 C30 C29 -1.0(7) . . . . ?
C1 C25 C30 C29 -174.9(4) . . . . ?
C7 C8 C31 C32 65.8(7) . . . . ?
C9 C8 C31 C32 -59.0(6) . . . . ?
C7 C8 C31 C36 -112.5(6) . . . . ?
C9 C8 C31 C36 122.7(6) . . . . ?
C36 C31 C32 C33 -2.1(9) . . . . ?
C8 C31 C32 C33 179.5(5) . . . . ?
C31 C32 C33 C34 3.0(10) . . . . ?
C32 C33 C34 C35 -1.0(12) . . . . ?
C33 C34 C35 C36 -1.7(14) . . . . ?
C34 C35 C36 C31 2.7(13) . . . . ?
C32 C31 C36 C35 -0.8(10) . . . . ?
C8 C31 C36 C35 177.7(7) . . . . ?
C19 C18 C37 C38 131.2(5) . . . . ?
C17 C18 C37 C38 -104.6(6) . . . . ?
C19 C18 C37 C42 -54.7(6) . . . . ?
C17 C18 C37 C42 69.4(6) . . . . ?
C42 C37 C38 C39 3.4(8) . . . . ?
C18 C37 C38 C39 177.4(5) . . . . ?
C37 C38 C39 C40 -4.1(10) . . . . ?
C38 C39 C40 C41 1.6(11) . . . . ?
C39 C40 C41 C42 1.5(11) . . . . ?
C38 C37 C42 C41 -0.3(8) . . . . ?
C18 C37 C42 C41 -174.5(5) . . . . ?
C40 C41 C42 C37 -2.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_170603a
_database_code_depnum_ccdc_archive 'CCDC 1562543'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H44 O4'
_chemical_formula_weight         804.93

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.2056(8)
_cell_length_b                   9.3800(7)
_cell_length_c                   22.1929(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2630(10)
_cell_angle_gamma                90.00
_cell_volume                     2121.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2452
_cell_measurement_theta_min      2.358
_cell_measurement_theta_max      24.426

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10392
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3732
_reflns_number_gt                2210
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.1697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3732
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0897
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29591(12) 0.66080(13) 0.37030(5) 0.0467(3) Uani 1 1 d . . .
O2 O 0.46000(12) 0.54497(13) 0.42663(5) 0.0453(3) Uani 1 1 d . . .
C1 C 0.32237(18) 0.5738(2) 0.42283(8) 0.0425(5) Uani 1 1 d . . .
C2 C 0.28273(19) 0.6620(2) 0.47545(8) 0.0461(5) Uani 1 1 d . . .
C3 C 0.1612(2) 0.6525(2) 0.49897(9) 0.0611(6) Uani 1 1 d . . .
H3 H 0.1014 0.5845 0.4841 0.073 Uiso 1 1 calc R . .
C4 C 0.1273(2) 0.7433(3) 0.54456(10) 0.0719(7) Uani 1 1 d . . .
H4 H 0.0450 0.7363 0.5602 0.086 Uiso 1 1 calc R . .
C5 C 0.2149(2) 0.8437(3) 0.56676(10) 0.0707(7) Uani 1 1 d . . .
H5 H 0.1913 0.9062 0.5968 0.085 Uiso 1 1 calc R . .
C6 C 0.3372(2) 0.8520(2) 0.54458(10) 0.0651(6) Uani 1 1 d . . .
H6 H 0.3968 0.9191 0.5604 0.078 Uiso 1 1 calc R . .
C7 C 0.3737(2) 0.7617(2) 0.49874(9) 0.0506(5) Uani 1 1 d . . .
C8 C 0.5014(2) 0.7648(2) 0.47419(9) 0.0551(5) Uani 1 1 d . . .
H8 H 0.5569 0.8417 0.4828 0.066 Uiso 1 1 calc R . .
C9 C 0.54167(18) 0.6595(2) 0.43940(8) 0.0445(5) Uani 1 1 d . . .
C10 C 0.66810(19) 0.6471(2) 0.41168(9) 0.0474(5) Uani 1 1 d . . .
C11 C 0.7735(2) 0.7335(2) 0.43028(10) 0.0594(6) Uani 1 1 d . . .
H11 H 0.7651 0.7976 0.4618 0.071 Uiso 1 1 calc R . .
C12 C 0.8898(2) 0.7250(3) 0.40236(12) 0.0715(7) Uani 1 1 d . . .
H12 H 0.9593 0.7838 0.4151 0.086 Uiso 1 1 calc R . .
C13 C 0.9051(2) 0.6312(3) 0.35611(12) 0.0771(7) Uani 1 1 d . . .
H13 H 0.9843 0.6263 0.3375 0.092 Uiso 1 1 calc R . .
C14 C 0.8027(3) 0.5448(3) 0.33750(12) 0.0798(7) Uani 1 1 d . . .
H14 H 0.8125 0.4804 0.3062 0.096 Uiso 1 1 calc R . .
C15 C 0.6848(2) 0.5526(2) 0.36488(10) 0.0636(6) Uani 1 1 d . . .
H15 H 0.6157 0.4936 0.3517 0.076 Uiso 1 1 calc R . .
C16 C 0.25509(18) 0.4324(2) 0.41393(8) 0.0476(5) Uani 1 1 d . . .
H16A H 0.1613 0.4477 0.4080 0.057 Uiso 1 1 calc R . .
H16B H 0.2705 0.3753 0.4501 0.057 Uiso 1 1 calc R . .
C17 C 0.30328(18) 0.35040(19) 0.35991(8) 0.0452(5) Uani 1 1 d . . .
H17 H 0.3883 0.3081 0.3724 0.054 Uiso 1 1 calc R . .
C18 C 0.32493(17) 0.4509(2) 0.30816(8) 0.0422(5) Uani 1 1 d . . .
C19 C 0.32404(17) 0.5972(2) 0.31587(8) 0.0404(5) Uani 1 1 d . . .
C20 C 0.35071(18) 0.6895(2) 0.26977(9) 0.0512(5) Uani 1 1 d . . .
H20 H 0.3499 0.7875 0.2761 0.061 Uiso 1 1 calc R . .
C21 C 0.3786(2) 0.6353(2) 0.21431(9) 0.0610(6) Uani 1 1 d . . .
H21 H 0.3965 0.6968 0.1829 0.073 Uiso 1 1 calc R . .
C22 C 0.3799(2) 0.4899(3) 0.20530(9) 0.0621(6) Uani 1 1 d . . .
H22 H 0.3991 0.4530 0.1679 0.075 Uiso 1 1 calc R . .
C23 C 0.35296(19) 0.3996(2) 0.25162(9) 0.0530(5) Uani 1 1 d . . .
H23 H 0.3534 0.3017 0.2450 0.064 Uiso 1 1 calc R . .
C24 C 0.20947(18) 0.2295(2) 0.34363(8) 0.0438(5) Uani 1 1 d . . .
C25 C 0.2374(2) 0.0915(2) 0.36095(11) 0.0667(7) Uani 1 1 d . . .
H25 H 0.3174 0.0706 0.3812 0.080 Uiso 1 1 calc R . .
C26 C 0.1466(3) -0.0175(2) 0.34848(13) 0.0817(8) Uani 1 1 d . . .
H26 H 0.1664 -0.1106 0.3603 0.098 Uiso 1 1 calc R . .
C27 C 0.0293(3) 0.0127(3) 0.31902(12) 0.0738(7) Uani 1 1 d . . .
H27 H -0.0315 -0.0596 0.3110 0.089 Uiso 1 1 calc R . .
C28 C 0.0009(2) 0.1480(3) 0.30134(10) 0.0657(6) Uani 1 1 d . . .
H28 H -0.0789 0.1683 0.2809 0.079 Uiso 1 1 calc R . .
C29 C 0.0902(2) 0.2556(2) 0.31368(9) 0.0541(5) Uani 1 1 d . . .
H29 H 0.0694 0.3481 0.3015 0.065 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.392(2) . ?
O1 C1 1.436(2) . ?
O2 C9 1.379(2) . ?
O2 C1 1.428(2) . ?
C1 C16 1.502(3) . ?
C1 C2 1.505(3) . ?
C2 C3 1.376(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.441(3) . ?
C8 C9 1.333(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.465(3) . ?
C10 C15 1.383(3) . ?
C10 C11 1.391(3) . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.529(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.512(2) . ?
C17 C24 1.515(2) . ?
C17 H17 0.9800 . ?
C18 C19 1.383(3) . ?
C18 C23 1.389(2) . ?
C19 C20 1.379(2) . ?
C20 C21 1.376(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.375(3) . ?
C24 C25 1.375(3) . ?
C25 C26 1.396(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.361(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.355(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(3) . ?
C28 H28 0.9300 . ?
C29 H29 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
C19 O1 C1 115.00(13) . . ?
C9 O2 C1 116.43(14) . . ?
O2 C1 O1 107.13(13) . . ?
O2 C1 C16 106.31(15) . . ?
O1 C1 C16 109.37(14) . . ?
O2 C1 C2 111.43(14) . . ?
O1 C1 C2 105.75(14) . . ?
C16 C1 C2 116.52(16) . . ?
C3 C2 C7 119.85(18) . . ?
C3 C2 C1 123.15(18) . . ?
C7 C2 C1 116.93(17) . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.61(19) . . ?
C6 C7 C8 123.4(2) . . ?
C2 C7 C8 118.03(18) . . ?
C9 C8 C7 121.29(19) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 O2 119.59(18) . . ?
C8 C9 C10 127.59(19) . . ?
O2 C9 C10 112.82(17) . . ?
C15 C10 C11 118.06(19) . . ?
C15 C10 C9 121.02(18) . . ?
C11 C10 C9 120.89(19) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C1 C16 C17 112.49(15) . . ?
C1 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C1 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C24 113.79(15) . . ?
C18 C17 C16 110.46(15) . . ?
C24 C17 C16 109.67(14) . . ?
C18 C17 H17 107.6 . . ?
C24 C17 H17 107.6 . . ?
C16 C17 H17 107.6 . . ?
C19 C18 C23 117.32(17) . . ?
C19 C18 C17 121.49(17) . . ?
C23 C18 C17 121.11(17) . . ?
C20 C19 C18 121.89(18) . . ?
C20 C19 O1 115.70(17) . . ?
C18 C19 O1 122.42(16) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 121.6(2) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C29 C24 C25 117.8(2) . . ?
C29 C24 C17 120.80(17) . . ?
C25 C24 C17 121.34(19) . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 121.6(2) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?

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
C9 O2 C1 O1 67.81(18) . . . . ?
C9 O2 C1 C16 -175.34(14) . . . . ?
C9 O2 C1 C2 -47.4(2) . . . . ?
C19 O1 C1 O2 62.09(18) . . . . ?
C19 O1 C1 C16 -52.73(19) . . . . ?
C19 O1 C1 C2 -178.95(14) . . . . ?
O2 C1 C2 C3 -149.35(18) . . . . ?
O1 C1 C2 C3 94.6(2) . . . . ?
C16 C1 C2 C3 -27.1(3) . . . . ?
O2 C1 C2 C7 33.6(2) . . . . ?
O1 C1 C2 C7 -82.45(19) . . . . ?
C16 C1 C2 C7 155.82(17) . . . . ?
C7 C2 C3 C4 1.5(3) . . . . ?
C1 C2 C3 C4 -175.43(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C3 C2 C7 C6 -1.6(3) . . . . ?
C1 C2 C7 C6 175.57(18) . . . . ?
C3 C2 C7 C8 177.91(19) . . . . ?
C1 C2 C7 C8 -4.9(3) . . . . ?
C6 C7 C8 C9 166.4(2) . . . . ?
C2 C7 C8 C9 -13.1(3) . . . . ?
C7 C8 C9 O2 -0.2(3) . . . . ?
C7 C8 C9 C10 -179.55(18) . . . . ?
C1 O2 C9 C8 32.0(2) . . . . ?
C1 O2 C9 C10 -148.57(15) . . . . ?
C8 C9 C10 C15 -163.4(2) . . . . ?
O2 C9 C10 C15 17.3(3) . . . . ?
C8 C9 C10 C11 14.4(3) . . . . ?
O2 C9 C10 C11 -165.04(16) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?
C9 C10 C11 C12 -177.37(19) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C11 C10 C15 C14 -0.1(3) . . . . ?
C9 C10 C15 C14 177.7(2) . . . . ?
O2 C1 C16 C17 -54.44(19) . . . . ?
O1 C1 C16 C17 60.9(2) . . . . ?
C2 C1 C16 C17 -179.29(15) . . . . ?
C1 C16 C17 C18 -39.3(2) . . . . ?
C1 C16 C17 C24 -165.47(15) . . . . ?
C24 C17 C18 C19 135.17(18) . . . . ?
C16 C17 C18 C19 11.3(2) . . . . ?
C24 C17 C18 C23 -48.0(2) . . . . ?
C16 C17 C18 C23 -171.90(17) . . . . ?
C23 C18 C19 C20 -0.5(3) . . . . ?
C17 C18 C19 C20 176.43(17) . . . . ?
C23 C18 C19 O1 179.30(16) . . . . ?
C17 C18 C19 O1 -3.8(3) . . . . ?
C1 O1 C19 C20 -154.93(16) . . . . ?
C1 O1 C19 C18 25.3(2) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
O1 C19 C20 C21 -179.53(17) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C18 -0.5(3) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
C17 C18 C23 C22 -176.32(18) . . . . ?
C18 C17 C24 C29 -48.5(2) . . . . ?
C16 C17 C24 C29 75.8(2) . . . . ?
C18 C17 C24 C25 134.99(19) . . . . ?
C16 C17 C24 C25 -100.7(2) . . . . ?
C29 C24 C25 C26 -0.2(3) . . . . ?
C17 C24 C25 C26 176.43(19) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C25 C24 C29 C28 0.1(3) . . . . ?
C17 C24 C29 C28 -176.52(17) . . . . ?
C27 C28 C29 C24 0.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170526g
_database_code_depnum_ccdc_archive 'CCDC 1562544'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 O'
_chemical_formula_weight         398.48

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   6.5067(6)
_cell_length_b                   12.6104(11)
_cell_length_c                   14.3020(13)
_cell_angle_alpha                68.6970(10)
_cell_angle_beta                 85.553(2)
_cell_angle_gamma                78.6130(10)
_cell_volume                     1071.78(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    844
_cell_measurement_theta_min      2.732
_cell_measurement_theta_max      24.626

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9749
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5324
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3689
_reflns_number_gt                1674
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3689
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5700(4) 0.11026(19) 0.10209(16) 0.0504(7) Uani 1 1 d . . .
C1 C 0.6609(5) 0.1056(3) 0.1885(2) 0.0375(8) Uani 1 1 d . . .
C2 C 0.5638(5) 0.1614(3) 0.2506(2) 0.0368(8) Uani 1 1 d . . .
C3 C 0.3526(5) 0.2449(3) 0.2223(2) 0.0395(9) Uani 1 1 d . . .
H3 H 0.2525 0.2179 0.2767 0.047 Uiso 1 1 calc R . .
C4 C 0.2665(5) 0.2451(3) 0.1265(2) 0.0404(9) Uani 1 1 d . . .
C5 C 0.3767(5) 0.1805(3) 0.0721(2) 0.0394(9) Uani 1 1 d . . .
C6 C 0.2992(6) 0.1816(3) -0.0163(2) 0.0481(10) Uani 1 1 d . . .
H6 H 0.3746 0.1362 -0.0507 0.058 Uiso 1 1 calc R . .
C7 C 0.1087(6) 0.2508(3) -0.0524(3) 0.0529(10) Uani 1 1 d . . .
H7 H 0.0554 0.2525 -0.1115 0.064 Uiso 1 1 calc R . .
C8 C -0.0038(6) 0.3183(3) -0.0002(3) 0.0546(10) Uani 1 1 d . . .
H8 H -0.1309 0.3660 -0.0249 0.065 Uiso 1 1 calc R . .
C9 C 0.0747(5) 0.3138(3) 0.0880(3) 0.0479(10) Uani 1 1 d . . .
H9 H -0.0024 0.3579 0.1230 0.057 Uiso 1 1 calc R . .
C10 C 0.6721(5) 0.1469(3) 0.3402(2) 0.0400(9) Uani 1 1 d . . .
C11 C 0.8748(5) 0.0838(3) 0.3564(2) 0.0426(9) Uani 1 1 d . . .
H11 H 0.9471 0.0782 0.4121 0.051 Uiso 1 1 calc R . .
C12 C 0.9746(5) 0.0277(3) 0.2915(2) 0.0405(9) Uani 1 1 d . . .
C13 C 0.8671(5) 0.0359(3) 0.2068(2) 0.0383(8) Uani 1 1 d . . .
C14 C 0.9651(6) -0.0212(3) 0.1422(3) 0.0470(9) Uani 1 1 d . . .
H14 H 0.8939 -0.0156 0.0862 0.056 Uiso 1 1 calc R . .
C15 C 1.1643(6) -0.0847(3) 0.1609(3) 0.0551(10) Uani 1 1 d . . .
H15 H 1.2277 -0.1220 0.1178 0.066 Uiso 1 1 calc R . .
C16 C 1.2721(6) -0.0932(3) 0.2454(3) 0.0590(11) Uani 1 1 d . . .
H16 H 1.4070 -0.1365 0.2582 0.071 Uiso 1 1 calc R . .
C17 C 1.1812(5) -0.0389(3) 0.3085(3) 0.0483(10) Uani 1 1 d . . .
H17 H 1.2553 -0.0453 0.3640 0.058 Uiso 1 1 calc R . .
C18 C 0.3727(5) 0.3674(3) 0.2123(2) 0.0382(9) Uani 1 1 d . . .
C19 C 0.5209(5) 0.4208(3) 0.1472(3) 0.0479(9) Uani 1 1 d . . .
H19 H 0.6046 0.3817 0.1099 0.057 Uiso 1 1 calc R . .
C20 C 0.5482(6) 0.5299(3) 0.1361(3) 0.0609(11) Uani 1 1 d . . .
H20 H 0.6502 0.5633 0.0922 0.073 Uiso 1 1 calc R . .
C21 C 0.4249(7) 0.5899(3) 0.1896(3) 0.0654(12) Uani 1 1 d . . .
H21 H 0.4442 0.6635 0.1828 0.078 Uiso 1 1 calc R . .
C22 C 0.2729(7) 0.5404(4) 0.2533(3) 0.0725(13) Uani 1 1 d . . .
H22 H 0.1874 0.5810 0.2890 0.087 Uiso 1 1 calc R . .
C23 C 0.2470(6) 0.4294(3) 0.2645(3) 0.0567(11) Uani 1 1 d . . .
H23 H 0.1438 0.3964 0.3077 0.068 Uiso 1 1 calc R . .
C24 C 0.5679(5) 0.1987(3) 0.4144(2) 0.0407(9) Uani 1 1 d . . .
C25 C 0.3874(6) 0.1630(3) 0.4665(2) 0.0517(10) Uani 1 1 d . . .
H25 H 0.3338 0.1055 0.4554 0.062 Uiso 1 1 calc R . .
C26 C 0.2886(6) 0.2116(4) 0.5337(3) 0.0616(11) Uani 1 1 d . . .
H26 H 0.1689 0.1863 0.5670 0.074 Uiso 1 1 calc R . .
C27 C 0.3619(7) 0.2967(4) 0.5532(3) 0.0617(11) Uani 1 1 d . . .
C28 C 0.5470(7) 0.3298(3) 0.5043(3) 0.0623(11) Uani 1 1 d . . .
H28 H 0.6031 0.3850 0.5178 0.075 Uiso 1 1 calc R . .
C29 C 0.6474(6) 0.2817(3) 0.4363(3) 0.0557(10) Uani 1 1 d . . .
H29 H 0.7698 0.3051 0.4049 0.067 Uiso 1 1 calc R . .
C30 C 0.2478(8) 0.3530(4) 0.6243(3) 0.1022(17) Uani 1 1 d . . .
H30A H 0.1355 0.4133 0.5894 0.153 Uiso 1 1 calc R . .
H30B H 0.3437 0.3855 0.6489 0.153 Uiso 1 1 calc R . .
H30C H 0.1917 0.2961 0.6796 0.153 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.385(4) . ?
O1 C1 1.388(3) . ?
C1 C2 1.370(4) . ?
C1 C13 1.437(4) . ?
C2 C10 1.446(4) . ?
C2 C3 1.538(4) . ?
C3 C4 1.520(4) . ?
C3 C18 1.529(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.388(4) . ?
C4 C9 1.394(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 C24 1.494(4) . ?
C11 C12 1.409(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(4) . ?
C12 C17 1.425(4) . ?
C13 C14 1.411(4) . ?
C14 C15 1.372(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.383(4) . ?
C18 C23 1.384(4) . ?
C19 C20 1.372(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.392(4) . ?
C24 C25 1.402(4) . ?
C25 C26 1.375(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.403(5) . ?
C27 C30 1.514(5) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
C5 O1 C1 119.3(3) . . ?
C2 C1 O1 123.5(3) . . ?
C2 C1 C13 123.1(3) . . ?
O1 C1 C13 113.4(3) . . ?
C1 C2 C10 118.3(3) . . ?
C1 C2 C3 121.1(3) . . ?
C10 C2 C3 120.4(3) . . ?
C4 C3 C18 110.6(2) . . ?
C4 C3 C2 111.3(3) . . ?
C18 C3 C2 111.0(3) . . ?
C4 C3 H3 107.9 . . ?
C18 C3 H3 107.9 . . ?
C2 C3 H3 107.9 . . ?
C5 C4 C9 117.3(3) . . ?
C5 C4 C3 121.9(3) . . ?
C9 C4 C3 120.7(3) . . ?
O1 C5 C4 122.5(3) . . ?
O1 C5 C6 115.5(3) . . ?
C4 C5 C6 122.0(3) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C4 121.9(3) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
C11 C10 C2 119.0(3) . . ?
C11 C10 C24 120.3(3) . . ?
C2 C10 C24 120.7(3) . . ?
C10 C11 C12 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 C17 117.9(3) . . ?
C11 C12 C17 122.6(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 C1 117.8(3) . . ?
C14 C13 C1 122.4(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C19 C18 C23 117.5(3) . . ?
C19 C18 C3 119.3(3) . . ?
C23 C18 C3 123.2(3) . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.9(4) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C29 C24 C25 117.5(3) . . ?
C29 C24 C10 121.8(3) . . ?
C25 C24 C10 120.7(3) . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 121.8(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 117.5(4) . . ?
C26 C27 C30 121.6(4) . . ?
C28 C27 C30 120.9(4) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C24 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C5 O1 C1 C2 4.4(4) . . . . ?
C5 O1 C1 C13 -175.9(3) . . . . ?
O1 C1 C2 C10 178.1(3) . . . . ?
C13 C1 C2 C10 -1.6(4) . . . . ?
O1 C1 C2 C3 -6.6(5) . . . . ?
C13 C1 C2 C3 173.7(3) . . . . ?
C1 C2 C3 C4 5.4(4) . . . . ?
C10 C2 C3 C4 -179.3(3) . . . . ?
C1 C2 C3 C18 -118.3(3) . . . . ?
C10 C2 C3 C18 57.0(4) . . . . ?
C18 C3 C4 C5 121.0(3) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C18 C3 C4 C9 -57.0(4) . . . . ?
C2 C3 C4 C9 179.2(3) . . . . ?
C1 O1 C5 C4 -1.5(4) . . . . ?
C1 O1 C5 C6 178.8(3) . . . . ?
C9 C4 C5 O1 179.1(3) . . . . ?
C3 C4 C5 O1 1.1(5) . . . . ?
C9 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 C6 -179.3(3) . . . . ?
O1 C5 C6 C7 -179.0(3) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
C7 C8 C9 C4 1.2(5) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C3 C4 C9 C8 178.0(3) . . . . ?
C1 C2 C10 C11 4.2(4) . . . . ?
C3 C2 C10 C11 -171.2(3) . . . . ?
C1 C2 C10 C24 -175.6(3) . . . . ?
C3 C2 C10 C24 9.0(4) . . . . ?
C2 C10 C11 C12 -3.6(5) . . . . ?
C24 C10 C11 C12 176.2(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C10 C11 C12 C17 -178.9(3) . . . . ?
C11 C12 C13 C14 -179.2(3) . . . . ?
C17 C12 C13 C14 0.0(4) . . . . ?
C11 C12 C13 C1 2.4(4) . . . . ?
C17 C12 C13 C1 -178.4(3) . . . . ?
C2 C1 C13 C12 -1.7(4) . . . . ?
O1 C1 C13 C12 178.6(3) . . . . ?
C2 C1 C13 C14 180.0(3) . . . . ?
O1 C1 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C1 C13 C14 C15 178.4(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C12 0.2(5) . . . . ?
C13 C12 C17 C16 -0.1(5) . . . . ?
C11 C12 C17 C16 179.1(3) . . . . ?
C4 C3 C18 C19 -68.5(4) . . . . ?
C2 C3 C18 C19 55.5(4) . . . . ?
C4 C3 C18 C23 110.6(4) . . . . ?
C2 C3 C18 C23 -125.3(3) . . . . ?
C23 C18 C19 C20 1.7(5) . . . . ?
C3 C18 C19 C20 -179.1(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C19 C18 C23 C22 -1.4(5) . . . . ?
C3 C18 C23 C22 179.4(3) . . . . ?
C21 C22 C23 C18 0.0(6) . . . . ?
C11 C10 C24 C29 61.9(4) . . . . ?
C2 C10 C24 C29 -118.2(4) . . . . ?
C11 C10 C24 C25 -116.6(4) . . . . ?
C2 C10 C24 C25 63.3(4) . . . . ?
C29 C24 C25 C26 2.5(5) . . . . ?
C10 C24 C25 C26 -178.9(3) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 -2.2(6) . . . . ?
C25 C26 C27 C30 177.6(4) . . . . ?
C26 C27 C28 C29 2.3(6) . . . . ?
C30 C27 C28 C29 -177.5(4) . . . . ?
C27 C28 C29 C24 -0.1(6) . . . . ?
C25 C24 C29 C28 -2.3(5) . . . . ?
C10 C24 C29 C28 179.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.047
