# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ic18568
_database_code_depnum_ccdc_archive 'CCDC 1863069'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-10-02 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 H46 O'
_chemical_formula_weight         758.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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                   11.9262(5)
_cell_length_b                   37.245(2)
_cell_length_c                   9.5161(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.531(4)
_cell_angle_gamma                90.00
_cell_volume                     4126.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2234
_cell_measurement_theta_min      3.9700
_cell_measurement_theta_max      71.5580

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12125
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         67.97
_reflns_number_total             7413
_reflns_number_gt                3913
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.1047P)²+1.6263P] 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         7413
_refine_ls_number_parameters     532
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.2008
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002

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 0.6357(2) 0.27111(7) 0.5860(3) 0.0432(7) Uani 1 1 d . . .
C1 C 0.6369(3) 0.30278(10) 0.6620(4) 0.0361(9) Uani 1 1 d . . .
C2 C 0.5354(3) 0.31993(11) 0.6683(4) 0.0388(9) Uani 1 1 d . . .
C3 C 0.5352(3) 0.35200(10) 0.7446(4) 0.0376(9) Uani 1 1 d . . .
C4 C 0.6383(3) 0.36773(10) 0.8153(4) 0.0364(9) Uani 1 1 d . . .
C5 C 0.7406(3) 0.35034(10) 0.8076(4) 0.0375(9) Uani 1 1 d . . .
C6 C 0.7398(3) 0.31840(10) 0.7314(4) 0.0370(9) Uani 1 1 d . . .
C7 C 0.8604(3) 0.30409(10) 0.7344(4) 0.0380(9) Uani 1 1 d . . .
H7A H 0.8602 0.2813 0.6788 0.046 Uiso 1 1 calc R . .
C8 C 0.9266(3) 0.33445(10) 0.6807(4) 0.0385(9) Uani 1 1 d . . .
C9 C 0.9852(4) 0.33250(12) 0.5713(5) 0.0483(11) Uani 1 1 d . . .
H9A H 0.9861 0.3107 0.5195 0.058 Uiso 1 1 calc R . .
C10 C 1.0431(4) 0.36260(12) 0.5369(5) 0.0532(12) Uani 1 1 d . . .
H10A H 1.0843 0.3613 0.4621 0.064 Uiso 1 1 calc R . .
C11 C 1.0406(4) 0.39441(12) 0.6119(5) 0.0530(12) Uani 1 1 d . . .
H11A H 1.0791 0.4150 0.5871 0.064 Uiso 1 1 calc R . .
C12 C 0.9823(3) 0.39626(11) 0.7224(5) 0.0469(10) Uani 1 1 d . . .
H12A H 0.9811 0.4181 0.7738 0.056 Uiso 1 1 calc R . .
C13 C 0.9259(3) 0.36638(11) 0.7579(4) 0.0402(9) Uani 1 1 d . . .
C14 C 0.8613(3) 0.36334(10) 0.8782(4) 0.0391(9) Uani 1 1 d . . .
H14A H 0.8614 0.3861 0.9338 0.047 Uiso 1 1 calc R . .
C15 C 0.9175(3) 0.33195(11) 0.9711(4) 0.0386(9) Uani 1 1 d . . .
C16 C 0.9680(3) 0.33287(11) 1.1165(4) 0.0441(10) Uani 1 1 d . . .
H16A H 0.9693 0.3545 1.1698 0.053 Uiso 1 1 calc R . .
C17 C 1.0168(4) 0.30162(12) 1.1836(5) 0.0470(11) Uani 1 1 d . . .
H17A H 1.0524 0.3021 1.2831 0.056 Uiso 1 1 calc R . .
C18 C 1.0142(3) 0.26999(11) 1.1073(5) 0.0453(10) Uani 1 1 d . . .
H18A H 1.0478 0.2489 1.1543 0.054 Uiso 1 1 calc R . .
C19 C 0.9626(3) 0.26906(11) 0.9617(4) 0.0418(10) Uani 1 1 d . . .
H19A H 0.9593 0.2473 0.9091 0.050 Uiso 1 1 calc R . .
C20 C 0.9162(3) 0.30004(11) 0.8944(4) 0.0389(9) Uani 1 1 d . . .
C21 C 0.4138(3) 0.30725(11) 0.5959(4) 0.0402(9) Uani 1 1 d . . .
H21A H 0.4134 0.2845 0.5403 0.048 Uiso 1 1 calc R . .
C22 C 0.3493(3) 0.30423(11) 0.7174(4) 0.0418(10) Uani 1 1 d . . .
C23 C 0.2965(3) 0.27418(12) 0.7569(5) 0.0489(11) Uani 1 1 d . . .
H23A H 0.2973 0.2522 0.7062 0.059 Uiso 1 1 calc R . .
C24 C 0.2421(4) 0.27621(13) 0.8716(5) 0.0530(12) Uani 1 1 d . . .
H24A H 0.2066 0.2554 0.9003 0.064 Uiso 1 1 calc R . .
C25 C 0.2390(4) 0.30814(13) 0.9444(5) 0.0552(12) Uani 1 1 d . . .
H25A H 0.1992 0.3094 1.0206 0.066 Uiso 1 1 calc R . .
C26 C 0.2940(3) 0.33848(12) 0.9065(5) 0.0480(11) Uani 1 1 d . . .
H26A H 0.2934 0.3603 0.9580 0.058 Uiso 1 1 calc R . .
C27 C 0.3495(3) 0.33665(11) 0.7939(4) 0.0423(10) Uani 1 1 d . . .
C28 C 0.4146(3) 0.36663(11) 0.7386(4) 0.0403(9) Uani 1 1 d . . .
H28A H 0.4149 0.3895 0.7937 0.048 Uiso 1 1 calc R . .
C29 C 0.3607(3) 0.37078(11) 0.5797(4) 0.0415(10) Uani 1 1 d . . .
C30 C 0.3191(3) 0.40205(12) 0.5103(5) 0.0507(11) Uani 1 1 d . . .
H30A H 0.3215 0.4239 0.5625 0.061 Uiso 1 1 calc R . .
C31 C 0.2733(4) 0.40123(14) 0.3625(5) 0.0573(12) Uani 1 1 d . . .
H31A H 0.2441 0.4226 0.3135 0.069 Uiso 1 1 calc R . .
C32 C 0.2702(4) 0.36955(14) 0.2871(5) 0.0586(13) Uani 1 1 d . . .
H32A H 0.2376 0.3693 0.1867 0.070 Uiso 1 1 calc R . .
C33 C 0.3139(3) 0.33799(13) 0.3556(5) 0.0513(11) Uani 1 1 d . . .
H33A H 0.3127 0.3163 0.3029 0.062 Uiso 1 1 calc R . .
C34 C 0.3593(3) 0.33889(11) 0.5025(4) 0.0411(10) Uani 1 1 d . . .
C35 C 0.6401(3) 0.40157(11) 0.8888(4) 0.0397(9) Uani 1 1 d . . .
C36 C 0.6470(4) 0.42993(12) 0.9490(5) 0.0488(11) Uani 1 1 d . . .
C37 C 0.6607(4) 0.46471(13) 1.0172(5) 0.0612(13) Uani 1 1 d . . .
C38 C 0.5993(5) 0.47335(15) 1.1183(6) 0.0802(17) Uani 1 1 d . . .
H38A H 0.5471 0.4565 1.1429 0.096 Uiso 1 1 calc R . .
C39 C 0.6133(7) 0.50731(18) 1.1864(7) 0.107(3) Uani 1 1 d . . .
H39A H 0.5717 0.5127 1.2583 0.128 Uiso 1 1 calc R . .
C40 C 0.6838(7) 0.53174(19) 1.1515(8) 0.106(3) Uani 1 1 d . . .
H40A H 0.6905 0.5545 1.1975 0.127 Uiso 1 1 calc R . .
C41 C 0.7497(6) 0.52441(14) 1.0460(7) 0.0819(19) Uani 1 1 d . . .
C42 C 0.8233(7) 0.54915(17) 1.0095(8) 0.105(3) Uani 1 1 d . . .
H42A H 0.8288 0.5722 1.0535 0.126 Uiso 1 1 calc R . .
C43 C 0.8904(6) 0.54171(16) 0.9102(9) 0.095(2) Uani 1 1 d . . .
C44 C 0.9707(8) 0.5658(2) 0.8715(11) 0.138(4) Uani 1 1 d . . .
H44A H 0.9790 0.5886 0.9173 0.165 Uiso 1 1 calc R . .
C45 C 1.0347(7) 0.5594(3) 0.7780(13) 0.145(5) Uani 1 1 d . . .
H45A H 1.0894 0.5766 0.7617 0.174 Uiso 1 1 calc R . .
C46 C 1.0199(6) 0.5249(2) 0.6985(10) 0.134(3) Uani 1 1 d . . .
H46A H 1.0634 0.5197 0.6283 0.160 Uiso 1 1 calc R . .
C47 C 0.9412(6) 0.50054(18) 0.7288(9) 0.107(2) Uani 1 1 d . . .
H47A H 0.9303 0.4784 0.6779 0.128 Uiso 1 1 calc R . .
C48 C 0.8757(5) 0.50771(15) 0.8351(7) 0.0852(19) Uani 1 1 d . . .
C49 C 0.7997(5) 0.48276(14) 0.8704(6) 0.0729(16) Uani 1 1 d . . .
H49A H 0.7900 0.4603 0.8222 0.087 Uiso 1 1 calc R . .
C50 C 0.7375(5) 0.49011(13) 0.9751(6) 0.0652(14) Uani 1 1 d . . .
C51 C 0.6309(5) 0.23951(12) 0.6750(6) 0.0748(16) Uani 1 1 d . . .
H51A H 0.7003 0.2386 0.7539 0.090 Uiso 1 1 calc R . .
H51B H 0.5628 0.2410 0.7185 0.090 Uiso 1 1 calc R . .
C52 C 0.6242(8) 0.20759(15) 0.5887(8) 0.115(3) Uani 1 1 d U . .
H52A H 0.6975 0.2046 0.5572 0.138 Uiso 1 1 calc R . .
H52B H 0.5625 0.2107 0.5014 0.138 Uiso 1 1 calc R . .
C53 C 0.6000(10) 0.1725(2) 0.6682(10) 0.162(4) Uani 1 1 d DU . .
H53A H 0.5294 0.1757 0.7058 0.195 Uiso 1 1 calc R . .
H53B H 0.5875 0.1522 0.5996 0.195 Uiso 1 1 calc R . .
C54 C 0.6985(11) 0.1645(2) 0.7889(11) 0.198(6) Uani 1 1 d D . .
H54A H 0.6917 0.1793 0.8730 0.238 Uiso 1 1 calc R . .
H54B H 0.7705 0.1715 0.7603 0.238 Uiso 1 1 calc R . .
C55 C 0.7065(11) 0.1253(2) 0.8332(11) 0.185(5) Uani 1 1 d D . .
H55A H 0.7035 0.1116 0.7433 0.221 Uiso 1 1 calc R . .
H55B H 0.7853 0.1221 0.8917 0.221 Uiso 1 1 calc R . .
C56 C 0.6362(8) 0.1071(2) 0.9055(9) 0.137(3) Uani 1 1 d D . .
H56A H 0.5617 0.1030 0.8377 0.164 Uiso 1 1 calc R . .
H56B H 0.6214 0.1228 0.9832 0.164 Uiso 1 1 calc R . .
C57 C 0.6796(6) 0.07045(18) 0.9732(7) 0.099(2) Uani 1 1 d . . .
H57A H 0.7095 0.0561 0.9017 0.119 Uiso 1 1 calc R . .
H57B H 0.7438 0.0747 1.0568 0.119 Uiso 1 1 calc R . .
C58 C 0.5891(6) 0.0497(2) 1.0209(8) 0.125(3) Uani 1 1 d . . .
H58A H 0.6211 0.0268 1.0627 0.187 Uiso 1 1 calc R . .
H58B H 0.5260 0.0449 0.9382 0.187 Uiso 1 1 calc R . .
H58C H 0.5603 0.0634 1.0934 0.187 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 C1 1.382(4) . ?
O1 C51 1.459(5) . ?
C1 C2 1.381(5) . ?
C1 C6 1.389(5) . ?
C2 C3 1.398(5) . ?
C2 C21 1.538(5) . ?
C3 C4 1.397(5) . ?
C3 C28 1.528(5) . ?
C4 C5 1.397(5) . ?
C4 C35 1.439(5) . ?
C5 C6 1.392(5) . ?
C5 C14 1.530(5) . ?
C6 C7 1.528(5) . ?
C7 C8 1.530(5) . ?
C7 C20 1.531(5) . ?
C8 C9 1.375(5) . ?
C8 C13 1.399(5) . ?
C9 C10 1.393(6) . ?
C10 C11 1.387(6) . ?
C11 C12 1.383(6) . ?
C12 C13 1.380(5) . ?
C13 C14 1.517(5) . ?
C14 C15 1.530(5) . ?
C15 C16 1.385(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.393(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.389(6) . ?
C19 C20 1.376(5) . ?
C21 C22 1.526(5) . ?
C21 C34 1.533(5) . ?
C22 C23 1.376(5) . ?
C22 C27 1.410(5) . ?
C23 C24 1.387(6) . ?
C24 C25 1.381(6) . ?
C25 C26 1.393(6) . ?
C26 C27 1.377(5) . ?
C27 C28 1.518(5) . ?
C28 C29 1.517(5) . ?
C29 C30 1.378(6) . ?
C29 C34 1.395(5) . ?
C30 C31 1.395(6) . ?
C31 C32 1.377(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.385(6) . ?
C35 C36 1.196(5) . ?
C36 C37 1.442(6) . ?
C37 C38 1.368(7) . ?
C37 C50 1.433(7) . ?
C38 C39 1.414(7) . ?
C39 C40 1.329(10) . ?
C40 C41 1.429(9) . ?
C41 C42 1.368(9) . ?
C41 C50 1.438(7) . ?
C42 C43 1.392(10) . ?
C43 C44 1.419(10) . ?
C43 C48 1.446(9) . ?
C44 C45 1.313(13) . ?
C45 C46 1.483(13) . ?
C46 C47 1.381(8) . ?
C47 C48 1.430(9) . ?
C48 C49 1.389(7) . ?
C49 C50 1.393(7) . ?
C51 C52 1.437(7) . ?
C52 C53 1.567(9) . ?
C53 C54 1.484(11) . ?
C54 C55 1.518(9) . ?
C55 C56 1.373(10) . ?
C56 C57 1.549(9) . ?
C57 C58 1.476(9) . ?

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
C1 O1 C51 112.5(3) . . ?
C2 C1 O1 120.5(3) . . ?
C2 C1 C6 118.5(4) . . ?
O1 C1 C6 120.9(3) . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 C21 126.0(4) . . ?
C3 C2 C21 112.8(3) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 C28 126.3(3) . . ?
C2 C3 C28 113.2(3) . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C35 121.3(4) . . ?
C5 C4 C35 120.7(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 C14 113.5(3) . . ?
C4 C5 C14 125.4(3) . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 C7 126.4(3) . . ?
C5 C6 C7 112.8(3) . . ?
C6 C7 C8 106.8(3) . . ?
C6 C7 C20 104.9(3) . . ?
C8 C7 C20 105.1(3) . . ?
C9 C8 C13 120.3(4) . . ?
C9 C8 C7 126.7(4) . . ?
C13 C8 C7 113.0(3) . . ?
C8 C9 C10 119.6(4) . . ?
C11 C10 C9 120.0(4) . . ?
C12 C11 C10 120.3(4) . . ?
C13 C12 C11 119.9(4) . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 C14 126.8(4) . . ?
C8 C13 C14 113.3(3) . . ?
C13 C14 C5 106.0(3) . . ?
C13 C14 C15 105.2(3) . . ?
C5 C14 C15 105.3(3) . . ?
C16 C15 C20 119.9(4) . . ?
C16 C15 C14 126.8(4) . . ?
C20 C15 C14 113.3(3) . . ?
C15 C16 C17 119.0(4) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C18 C19 120.0(4) . . ?
C20 C19 C18 119.3(4) . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 C7 126.1(4) . . ?
C15 C20 C7 112.9(3) . . ?
C22 C21 C34 106.0(3) . . ?
C22 C21 C2 105.3(3) . . ?
C34 C21 C2 105.3(3) . . ?
C23 C22 C27 120.3(4) . . ?
C23 C22 C21 127.1(4) . . ?
C27 C22 C21 112.6(4) . . ?
C22 C23 C24 119.4(4) . . ?
C25 C24 C23 120.6(4) . . ?
C24 C25 C26 120.2(4) . . ?
C27 C26 C25 119.6(4) . . ?
C26 C27 C22 119.8(4) . . ?
C26 C27 C28 127.0(4) . . ?
C22 C27 C28 113.2(4) . . ?
C29 C28 C27 106.4(3) . . ?
C29 C28 C3 105.4(3) . . ?
C27 C28 C3 105.8(3) . . ?
C30 C29 C34 120.3(4) . . ?
C30 C29 C28 126.5(4) . . ?
C34 C29 C28 113.1(4) . . ?
C29 C30 C31 119.1(4) . . ?
C32 C31 C30 120.3(4) . . ?
C31 C32 C33 121.0(4) . . ?
C34 C33 C32 118.5(4) . . ?
C33 C34 C29 120.7(4) . . ?
C33 C34 C21 126.2(4) . . ?
C29 C34 C21 113.2(3) . . ?
C36 C35 C4 176.8(4) . . ?
C35 C36 C37 176.6(5) . . ?
C38 C37 C50 120.9(5) . . ?
C38 C37 C36 120.1(5) . . ?
C50 C37 C36 118.9(5) . . ?
C37 C38 C39 120.3(7) . . ?
C40 C39 C38 121.0(7) . . ?
C39 C40 C41 121.3(6) . . ?
C42 C41 C40 122.0(7) . . ?
C42 C41 C50 119.0(7) . . ?
C40 C41 C50 119.0(6) . . ?
C41 C42 C43 122.2(7) . . ?
C42 C43 C44 124.8(8) . . ?
C42 C43 C48 119.0(6) . . ?
C44 C43 C48 116.2(9) . . ?
C45 C44 C43 125.9(10) . . ?
C44 C45 C46 118.7(8) . . ?
C47 C46 C45 118.3(9) . . ?
C46 C47 C48 121.7(8) . . ?
C49 C48 C47 122.1(6) . . ?
C49 C48 C43 118.8(7) . . ?
C47 C48 C43 119.1(6) . . ?
C48 C49 C50 121.2(6) . . ?
C49 C50 C37 122.8(5) . . ?
C49 C50 C41 119.7(6) . . ?
C37 C50 C41 117.5(6) . . ?
C52 C51 O1 109.9(4) . . ?
C51 C52 C53 114.0(6) . . ?
C54 C53 C52 110.1(9) . . ?
C53 C54 C55 113.6(10) . . ?
C56 C55 C54 127.3(10) . . ?
C55 C56 C57 117.3(8) . . ?
C58 C57 C56 112.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        67.97
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.053
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_ic18582
_database_code_depnum_ccdc_archive 'CCDC 1863071'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-10-02 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 H46 O'
_chemical_formula_weight         758.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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                   11.7855(7)
_cell_length_b                   9.0557(6)
_cell_length_c                   38.491(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.711(7)
_cell_angle_gamma                90.00
_cell_volume                     4070.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1728
_cell_measurement_theta_min      4.1530
_cell_measurement_theta_max      70.7790

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12091
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         67.99
_reflns_number_total             7304
_reflns_number_gt                3217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.1000P)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         7304
_refine_ls_number_parameters     605
_refine_ls_number_restraints     1900
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2878
_refine_ls_wR_factor_gt          0.2275
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.003

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 0.7688(3) 0.3622(4) 0.18410(9) 0.0628(9) Uani 1 1 d DU . .
C1 C 0.7691(4) 0.4693(5) 0.15874(12) 0.0525(11) Uani 1 1 d U A .
C2 C 0.6668(4) 0.5124(5) 0.13829(12) 0.0495(10) Uani 1 1 d U . .
C3 C 0.6672(4) 0.6176(5) 0.11222(12) 0.0497(10) Uani 1 1 d U A .
C4 C 0.7692(4) 0.6819(5) 0.10487(12) 0.0473(10) Uani 1 1 d U . .
C5 C 0.8695(4) 0.6436(5) 0.12669(12) 0.0475(10) Uani 1 1 d U A .
C6 C 0.8697(4) 0.5393(5) 0.15315(12) 0.0495(10) Uani 1 1 d U . .
C7 C 0.9877(4) 0.5186(5) 0.17440(12) 0.0504(10) Uani 1 1 d U A .
H7A H 0.9872 0.4457 0.1939 0.060 Uiso 1 1 calc R . .
C8 C 1.0257(4) 0.6706(5) 0.18727(12) 0.0509(10) Uani 1 1 d U . .
C9 C 1.0604(4) 0.7128(5) 0.22183(12) 0.0539(11) Uani 1 1 d U A .
H9A H 1.0621 0.6425 0.2402 0.065 Uiso 1 1 calc R . .
C10 C 1.0927(4) 0.8585(6) 0.22937(13) 0.0598(12) Uani 1 1 d U . .
H10A H 1.1159 0.8882 0.2529 0.072 Uiso 1 1 calc R A .
C11 C 1.0908(4) 0.9594(6) 0.20252(13) 0.0594(12) Uani 1 1 d U A .
H11A H 1.1128 1.0587 0.2077 0.071 Uiso 1 1 calc R . .
C12 C 1.0570(4) 0.9175(5) 0.16768(12) 0.0550(11) Uani 1 1 d U . .
H12A H 1.0550 0.9882 0.1494 0.066 Uiso 1 1 calc R A .
C13 C 1.0268(4) 0.7733(5) 0.16019(12) 0.0489(10) Uani 1 1 d U A .
C14 C 0.9889(4) 0.7065(5) 0.12419(12) 0.0486(10) Uani 1 1 d U . .
H14A H 0.9892 0.7796 0.1047 0.058 Uiso 1 1 calc R A .
C15 C 1.0663(4) 0.5734(5) 0.12044(12) 0.0501(10) Uani 1 1 d U A .
C16 C 1.0671(4) 0.4731(5) 0.14801(12) 0.0514(10) Uani 1 1 d U . .
C17 C 1.1332(4) 0.3466(5) 0.14872(14) 0.0557(11) Uani 1 1 d U A .
H17A H 1.1332 0.2773 0.1672 0.067 Uiso 1 1 calc R . .
C18 C 1.1985(4) 0.3223(6) 0.12253(14) 0.0616(12) Uani 1 1 d U . .
H18A H 1.2452 0.2366 0.1232 0.074 Uiso 1 1 calc R A .
C19 C 1.1975(4) 0.4212(6) 0.09500(14) 0.0593(12) Uani 1 1 d U A .
H19A H 1.2423 0.4015 0.0768 0.071 Uiso 1 1 calc R . .
C20 C 1.1313(4) 0.5495(5) 0.09387(13) 0.0553(11) Uani 1 1 d U . .
H20A H 1.1312 0.6183 0.0752 0.066 Uiso 1 1 calc R A .
C21 C 0.5481(4) 0.6476(5) 0.09223(12) 0.0499(10) Uani 1 1 d U . .
H21A H 0.5486 0.7239 0.0735 0.060 Uiso 1 1 calc R A .
C22 C 0.4738(4) 0.6897(5) 0.11975(13) 0.0537(10) Uani 1 1 d U A .
C23 C 0.4113(4) 0.8169(6) 0.12131(14) 0.0590(12) Uani 1 1 d U . .
H23A H 0.4140 0.8915 0.1041 0.071 Uiso 1 1 calc R A .
C24 C 0.3448(4) 0.8370(6) 0.14758(14) 0.0668(13) Uani 1 1 d U A .
H24A H 0.3023 0.9257 0.1485 0.080 Uiso 1 1 calc R . .
C25 C 0.3393(4) 0.7304(6) 0.17243(15) 0.0671(13) Uani 1 1 d U . .
H25A H 0.2921 0.7450 0.1903 0.081 Uiso 1 1 calc R A .
C26 C 0.4017(4) 0.6016(6) 0.17174(13) 0.0603(12) Uani 1 1 d U A .
H26A H 0.3973 0.5273 0.1889 0.072 Uiso 1 1 calc R . .
C27 C 0.4707(4) 0.5820(5) 0.14580(12) 0.0530(10) Uani 1 1 d U . .
C28 C 0.5478(4) 0.4482(5) 0.14066(12) 0.0530(10) Uani 1 1 d U A .
H28A H 0.5477 0.3717 0.1594 0.064 Uiso 1 1 calc R . .
C29 C 0.5061(4) 0.3901(5) 0.10411(12) 0.0508(10) Uani 1 1 d U . .
C30 C 0.4715(4) 0.2485(6) 0.09542(14) 0.0588(12) Uani 1 1 d U A .
H30A H 0.4720 0.1749 0.1130 0.071 Uiso 1 1 calc R . .
C31 C 0.4357(4) 0.2146(6) 0.06029(14) 0.0628(13) Uani 1 1 d U . .
H31A H 0.4134 0.1164 0.0539 0.075 Uiso 1 1 calc R A .
C32 C 0.4324(4) 0.3204(6) 0.03501(14) 0.0611(12) Uani 1 1 d U A .
H32A H 0.4063 0.2955 0.0113 0.073 Uiso 1 1 calc R . .
C33 C 0.4666(4) 0.4644(6) 0.04348(13) 0.0548(11) Uani 1 1 d U . .
H33A H 0.4637 0.5381 0.0258 0.066 Uiso 1 1 calc R A .
C34 C 0.5050(4) 0.4979(5) 0.07812(12) 0.0521(10) Uani 1 1 d U A .
C35 C 0.7717(4) 0.7781(5) 0.07508(13) 0.0507(11) Uani 1 1 d U A .
C36 C 0.7747(4) 0.8498(5) 0.04898(13) 0.0528(11) Uani 1 1 d U . .
C37 C 0.7792(4) 0.9314(5) 0.01692(12) 0.0534(11) Uani 1 1 d U A .
C38 C 0.7040(5) 1.0435(5) 0.00849(13) 0.0629(13) Uani 1 1 d U . .
H38A H 0.6491 1.0679 0.0235 0.076 Uiso 1 1 calc R A .
C39 C 0.7081(5) 1.1246(6) -0.02323(14) 0.0661(13) Uani 1 1 d U A .
H39A H 0.6569 1.2048 -0.0288 0.079 Uiso 1 1 calc R . .
C40 C 0.7830(5) 1.0893(6) -0.04520(15) 0.0681(13) Uani 1 1 d U . .
H40A H 0.7825 1.1436 -0.0663 0.082 Uiso 1 1 calc R A .
C41 C 0.8639(5) 0.9712(6) -0.03761(13) 0.0630(12) Uani 1 1 d U A .
C42 C 0.9448(5) 0.9302(6) -0.05998(14) 0.0683(13) Uani 1 1 d U . .
H42A H 0.9453 0.9839 -0.0812 0.082 Uiso 1 1 calc R A .
C43 C 1.0204(5) 0.8209(6) -0.05312(15) 0.0668(12) Uani 1 1 d U A .
C44 C 1.0991(5) 0.7797(7) -0.07617(15) 0.0758(14) Uani 1 1 d U . .
H44A H 1.0996 0.8316 -0.0976 0.091 Uiso 1 1 calc R A .
C45 C 1.1727(6) 0.6687(7) -0.06816(17) 0.0851(16) Uani 1 1 d U A .
H45A H 1.2252 0.6438 -0.0839 0.102 Uiso 1 1 calc R . .
C46 C 1.1739(5) 0.5865(7) -0.03635(15) 0.0809(15) Uani 1 1 d U . .
H46A H 1.2268 0.5081 -0.0308 0.097 Uiso 1 1 calc R A .
C47 C 1.0978(5) 0.6229(6) -0.01419(16) 0.0722(13) Uani 1 1 d U A .
H47A H 1.0981 0.5676 0.0068 0.087 Uiso 1 1 calc R . .
C48 C 1.0189(5) 0.7382(6) -0.02095(14) 0.0626(12) Uani 1 1 d U . .
C49 C 0.9421(4) 0.7749(6) 0.00140(14) 0.0648(12) Uani 1 1 d U A .
H49A H 0.9427 0.7205 0.0225 0.078 Uiso 1 1 calc R . .
C50 C 0.8616(4) 0.8913(5) -0.00588(13) 0.0557(11) Uani 1 1 d U . .
C51 C 0.8329(8) 0.2256(11) 0.1729(3) 0.0635(19) Uani 0.588(5) 1 d PDU A 1
H51A H 0.8933 0.2595 0.1592 0.076 Uiso 0.588(5) 1 calc PR A 1
H51B H 0.8715 0.1765 0.1942 0.076 Uiso 0.588(5) 1 calc PR A 1
C52 C 0.7591(9) 0.1111(11) 0.1511(3) 0.0685(18) Uani 0.588(5) 1 d PDU A 1
H52A H 0.8093 0.0371 0.1419 0.082 Uiso 0.588(5) 1 calc PR A 1
H52B H 0.7139 0.1605 0.1308 0.082 Uiso 0.588(5) 1 calc PR A 1
C53 C 0.6763(8) 0.0314(11) 0.1734(3) 0.0726(18) Uani 0.588(5) 1 d PDU A 1
H53A H 0.6413 0.1062 0.1874 0.087 Uiso 0.588(5) 1 calc PR A 1
H53B H 0.6139 -0.0153 0.1573 0.087 Uiso 0.588(5) 1 calc PR A 1
C54 C 0.7337(10) -0.0860(13) 0.1980(3) 0.0785(19) Uani 0.588(5) 1 d PDU A 1
H54A H 0.7701 -0.1594 0.1840 0.094 Uiso 0.588(5) 1 calc PR A 1
H54B H 0.7952 -0.0387 0.2143 0.094 Uiso 0.588(5) 1 calc PR A 1
C55 C 0.6545(11) -0.1663(14) 0.2193(4) 0.085(2) Uani 0.588(5) 1 d PDU A 1
H55A H 0.6283 -0.0968 0.2364 0.102 Uiso 0.588(5) 1 calc PR A 1
H55B H 0.5863 -0.2002 0.2035 0.102 Uiso 0.588(5) 1 calc PR A 1
C56 C 0.7098(11) -0.2954(13) 0.2384(3) 0.090(2) Uani 0.588(5) 1 d PDU A 1
H56A H 0.7731 -0.2591 0.2558 0.107 Uiso 0.588(5) 1 calc PR A 1
H56B H 0.7442 -0.3579 0.2215 0.107 Uiso 0.588(5) 1 calc PR A 1
C57 C 0.6314(10) -0.3917(13) 0.2573(3) 0.096(2) Uani 0.588(5) 1 d PDU A 1
H57A H 0.5668 -0.4268 0.2402 0.115 Uiso 0.588(5) 1 calc PR A 1
H57B H 0.6746 -0.4795 0.2671 0.115 Uiso 0.588(5) 1 calc PR A 1
C58 C 0.5849(13) -0.3124(16) 0.2863(4) 0.113(4) Uani 0.588(5) 1 d PDU A 1
H58A H 0.5348 -0.3788 0.2974 0.169 Uiso 0.588(5) 1 calc PR A 1
H58B H 0.5410 -0.2262 0.2768 0.169 Uiso 0.588(5) 1 calc PR A 1
H58C H 0.6483 -0.2800 0.3037 0.169 Uiso 0.588(5) 1 calc PR A 1
C51' C 0.7990(13) 0.2210(15) 0.1809(4) 0.068(2) Uani 0.412(5) 1 d PDU A 2
H51C H 0.8123 0.1742 0.2043 0.082 Uiso 0.412(5) 1 calc PR A 2
H51D H 0.8712 0.2159 0.1704 0.082 Uiso 0.412(5) 1 calc PR A 2
C52' C 0.7084(13) 0.1410(14) 0.1586(4) 0.071(2) Uani 0.412(5) 1 d PDU A 2
H52C H 0.6937 0.1890 0.1353 0.086 Uiso 0.412(5) 1 calc PR A 2
H52D H 0.6367 0.1436 0.1693 0.086 Uiso 0.412(5) 1 calc PR A 2
C53' C 0.7450(12) -0.0170(13) 0.1544(3) 0.070(2) Uani 0.412(5) 1 d PDU A 2
H53C H 0.6873 -0.0654 0.1370 0.085 Uiso 0.412(5) 1 calc PR A 2
H53D H 0.8182 -0.0163 0.1445 0.085 Uiso 0.412(5) 1 calc PR A 2
C54' C 0.7602(14) -0.1086(19) 0.1865(4) 0.077(2) Uani 0.412(5) 1 d PDU A 2
H54C H 0.8230 -0.0629 0.2027 0.093 Uiso 0.412(5) 1 calc PR A 2
H54D H 0.7888 -0.2058 0.1797 0.093 Uiso 0.412(5) 1 calc PR A 2
C55' C 0.6656(16) -0.139(2) 0.2077(4) 0.083(2) Uani 0.412(5) 1 d PDU A 2
H55C H 0.6047 -0.1913 0.1922 0.099 Uiso 0.412(5) 1 calc PR A 2
H55D H 0.6335 -0.0424 0.2134 0.099 Uiso 0.412(5) 1 calc PR A 2
C56' C 0.6873(16) -0.226(2) 0.2415(5) 0.090(2) Uani 0.412(5) 1 d PDU A 2
H56C H 0.7258 -0.3199 0.2369 0.109 Uiso 0.412(5) 1 calc PR A 2
H56D H 0.7402 -0.1693 0.2587 0.109 Uiso 0.412(5) 1 calc PR A 2
C57' C 0.5806(13) -0.2613(19) 0.2577(4) 0.093(2) Uani 0.412(5) 1 d PDU A 2
H57C H 0.5223 -0.3078 0.2401 0.112 Uiso 0.412(5) 1 calc PR A 2
H57D H 0.5479 -0.1702 0.2665 0.112 Uiso 0.412(5) 1 calc PR A 2
C58' C 0.6179(19) -0.369(2) 0.2881(5) 0.108(4) Uani 0.412(5) 1 d PDU A 2
H58D H 0.5504 -0.4019 0.2984 0.162 Uiso 0.412(5) 1 calc PR A 2
H58E H 0.6710 -0.3187 0.3061 0.162 Uiso 0.412(5) 1 calc PR A 2
H58F H 0.6561 -0.4546 0.2793 0.162 Uiso 0.412(5) 1 calc PR A 2


_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 C51' 1.337(13) . ?
O1 C1 1.376(5) . ?
O1 C51 1.541(10) . ?
C1 C6 1.386(6) . ?
C1 C2 1.404(6) . ?
C2 C3 1.384(6) . ?
C2 C28 1.532(6) . ?
C3 C4 1.399(6) . ?
C3 C21 1.531(6) . ?
C4 C5 1.399(6) . ?
C4 C35 1.443(6) . ?
C5 C6 1.389(6) . ?
C5 C14 1.532(6) . ?
C6 C7 1.527(6) . ?
C7 C8 1.510(6) . ?
C7 C16 1.528(6) . ?
C8 C9 1.391(6) . ?
C8 C13 1.399(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.377(7) . ?
C11 C12 1.399(6) . ?
C12 C13 1.374(6) . ?
C13 C14 1.523(6) . ?
C14 C15 1.531(6) . ?
C15 C20 1.375(6) . ?
C15 C16 1.396(6) . ?
C16 C17 1.384(6) . ?
C17 C18 1.366(7) . ?
C18 C19 1.386(7) . ?
C19 C20 1.397(7) . ?
C21 C22 1.511(7) . ?
C21 C34 1.522(6) . ?
C22 C23 1.373(6) . ?
C22 C27 1.403(6) . ?
C23 C24 1.372(7) . ?
C24 C25 1.366(7) . ?
C25 C26 1.381(7) . ?
C26 C27 1.381(6) . ?
C27 C28 1.543(7) . ?
C28 C29 1.521(6) . ?
C29 C30 1.373(6) . ?
C29 C34 1.397(6) . ?
C30 C31 1.396(6) . ?
C31 C32 1.362(7) . ?
C32 C33 1.390(7) . ?
C33 C34 1.383(6) . ?
C35 C36 1.201(6) . ?
C36 C37 1.445(6) . ?
C37 C38 1.359(6) . ?
C37 C50 1.440(7) . ?
C38 C39 1.431(7) . ?
C39 C40 1.340(7) . ?
C40 C41 1.436(7) . ?
C41 C42 1.418(7) . ?
C41 C50 1.423(6) . ?
C42 C43 1.334(7) . ?
C43 C44 1.417(8) . ?
C43 C48 1.449(7) . ?
C44 C45 1.336(8) . ?
C45 C46 1.431(8) . ?
C46 C47 1.358(7) . ?
C47 C48 1.400(7) . ?
C48 C49 1.370(7) . ?
C49 C50 1.420(7) . ?
C51 C52 1.530(11) . ?
C52 C53 1.560(11) . ?
C53 C54 1.521(11) . ?
C54 C55 1.509(12) . ?
C55 C56 1.485(12) . ?
C56 C57 1.526(12) . ?
C57 C58 1.491(13) . ?
C51' C52' 1.468(14) . ?
C52' C53' 1.509(14) . ?
C53' C54' 1.480(14) . ?
C54' C55' 1.492(15) . ?
C55' C56' 1.515(15) . ?
C56' C57' 1.509(15) . ?
C57' C58' 1.543(16) . ?

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
C51' O1 C1 125.6(8) . . ?
C51' O1 C51 20.0(9) . . ?
C1 O1 C51 108.6(5) . . ?
O1 C1 C6 121.1(4) . . ?
O1 C1 C2 120.6(4) . . ?
C6 C1 C2 118.3(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 C28 113.3(4) . . ?
C1 C2 C28 125.8(4) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 C21 113.2(4) . . ?
C4 C3 C21 125.4(4) . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C35 121.4(4) . . ?
C3 C4 C35 121.4(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 C14 112.8(4) . . ?
C4 C5 C14 125.4(4) . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 C7 126.6(4) . . ?
C5 C6 C7 112.8(4) . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 C16 106.4(4) . . ?
C6 C7 C16 105.8(4) . . ?
C9 C8 C13 119.9(4) . . ?
C9 C8 C7 126.9(4) . . ?
C13 C8 C7 113.2(4) . . ?
C8 C9 C10 119.8(5) . . ?
C11 C10 C9 119.7(5) . . ?
C10 C11 C12 120.9(5) . . ?
C13 C12 C11 119.4(5) . . ?
C12 C13 C8 120.3(4) . . ?
C12 C13 C14 127.2(4) . . ?
C8 C13 C14 112.5(4) . . ?
C13 C14 C15 107.0(4) . . ?
C13 C14 C5 104.5(4) . . ?
C15 C14 C5 106.1(4) . . ?
C20 C15 C16 121.0(5) . . ?
C20 C15 C14 126.4(4) . . ?
C16 C15 C14 112.6(4) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 C7 127.2(5) . . ?
C15 C16 C7 112.8(4) . . ?
C18 C17 C16 119.4(5) . . ?
C17 C18 C19 120.9(5) . . ?
C18 C19 C20 120.5(5) . . ?
C15 C20 C19 118.2(5) . . ?
C22 C21 C34 106.2(4) . . ?
C22 C21 C3 105.7(4) . . ?
C34 C21 C3 105.1(4) . . ?
C23 C22 C27 119.1(5) . . ?
C23 C22 C21 127.4(5) . . ?
C27 C22 C21 113.5(4) . . ?
C24 C23 C22 120.4(5) . . ?
C25 C24 C23 120.5(5) . . ?
C24 C25 C26 120.5(5) . . ?
C25 C26 C27 119.3(5) . . ?
C26 C27 C22 120.1(5) . . ?
C26 C27 C28 127.4(5) . . ?
C22 C27 C28 112.4(4) . . ?
C29 C28 C2 105.1(4) . . ?
C29 C28 C27 105.5(4) . . ?
C2 C28 C27 105.6(4) . . ?
C30 C29 C34 120.3(4) . . ?
C30 C29 C28 126.7(5) . . ?
C34 C29 C28 113.0(4) . . ?
C29 C30 C31 118.9(5) . . ?
C32 C31 C30 120.9(5) . . ?
C31 C32 C33 120.8(5) . . ?
C34 C33 C32 118.6(5) . . ?
C33 C34 C29 120.5(5) . . ?
C33 C34 C21 126.2(5) . . ?
C29 C34 C21 113.4(4) . . ?
C36 C35 C4 175.6(5) . . ?
C35 C36 C37 178.0(5) . . ?
C38 C37 C50 121.0(5) . . ?
C38 C37 C36 119.2(5) . . ?
C50 C37 C36 119.8(4) . . ?
C37 C38 C39 119.4(5) . . ?
C40 C39 C38 121.1(5) . . ?
C39 C40 C41 121.7(5) . . ?
C42 C41 C50 118.7(5) . . ?
C42 C41 C40 123.6(5) . . ?
C50 C41 C40 117.7(5) . . ?
C43 C42 C41 124.1(5) . . ?
C42 C43 C44 123.2(6) . . ?
C42 C43 C48 117.9(6) . . ?
C44 C43 C48 118.9(6) . . ?
C45 C44 C43 120.8(6) . . ?
C44 C45 C46 121.4(6) . . ?
C47 C46 C45 118.7(6) . . ?
C46 C47 C48 122.8(6) . . ?
C49 C48 C47 122.8(5) . . ?
C49 C48 C43 119.8(6) . . ?
C47 C48 C43 117.4(5) . . ?
C48 C49 C50 122.4(5) . . ?
C49 C50 C41 117.3(5) . . ?
C49 C50 C37 123.6(5) . . ?
C41 C50 C37 119.1(5) . . ?
C52 C51 O1 115.7(8) . . ?
C51 C52 C53 111.3(8) . . ?
C54 C53 C52 114.0(8) . . ?
C55 C54 C53 114.8(10) . . ?
C56 C55 C54 112.7(10) . . ?
C55 C56 C57 115.7(10) . . ?
C58 C57 C56 112.9(10) . . ?
O1 C51' C52' 110.1(11) . . ?
C51' C52' C53' 109.5(12) . . ?
C54' C53' C52' 116.6(13) . . ?
C53' C54' C55' 122.9(14) . . ?
C54' C55' C56' 120.8(15) . . ?
C57' C56' C55' 114.2(15) . . ?
C56' C57' C58' 106.1(14) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        67.99
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_ic18714
_database_code_depnum_ccdc_archive 'CCDC 1863072'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_ic18714             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        30% Check
RESPONSE: This crystal structure was obtained by single-crystal-to-single-crystal  photochemical transformation which caused weak diffraction.
;
# Added during the CSD deposition process: Tuesday 21 August 2018 07:15 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H46 O'
_chemical_formula_weight         758.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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                   11.8126(10)
_cell_length_b                   9.1189(7)
_cell_length_c                   38.869(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.321(9)
_cell_angle_gamma                90.00
_cell_volume                     4142.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    986
_cell_measurement_theta_min      4.1200
_cell_measurement_theta_max      70.0890

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
The crystal data of compound 2(IC18714-2) is not good due 
to the poor crystal quality. It is reasonable that crystal 
of 2 was obtained by single crystal to single crystal 
photochemical transformation from compound 1.
The crystal is too thin which leads to few observed data(<30%) and higher R indexes. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14310
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         68.00
_reflns_number_total             7468
_reflns_number_gt                2267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.1000P)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       0.00072(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7468
_refine_ls_number_parameters     533
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2466
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.3446
_refine_ls_wR_factor_gt          0.2321
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.007

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 0.2685(4) -0.1570(6) 0.18317(12) 0.0822(15) Uani 1 1 d . . .
C1 C 0.2679(6) -0.0438(8) 0.15902(18) 0.0721(19) Uani 1 1 d . . .
C2 C 0.3664(6) 0.0295(7) 0.15445(18) 0.0694(19) Uani 1 1 d . . .
C3 C 0.3661(6) 0.1362(7) 0.12855(18) 0.0687(18) Uani 1 1 d . . .
C4 C 0.2629(6) 0.1737(7) 0.10740(19) 0.0686(19) Uani 1 1 d . . .
C5 C 0.1642(6) 0.1080(7) 0.11433(19) 0.0715(19) Uani 1 1 d . . .
C6 C 0.1644(6) -0.0008(7) 0.13946(19) 0.0713(19) Uani 1 1 d . . .
C7 C 0.0443(6) -0.0654(8) 0.14153(19) 0.078(2) Uani 1 1 d . . .
H7A H 0.0446 -0.1434 0.1596 0.094 Uiso 1 1 calc R . .
C8 C -0.0312(6) 0.0668(8) 0.1473(2) 0.075(2) Uani 1 1 d . . .
C9 C -0.0983(6) 0.0813(9) 0.17285(19) 0.081(2) Uani 1 1 d . . .
H9A H -0.1010 0.0055 0.1895 0.098 Uiso 1 1 calc R . .
C10 C -0.1631(7) 0.2087(10) 0.1743(2) 0.094(3) Uani 1 1 d . . .
H10A H -0.2088 0.2214 0.1922 0.113 Uiso 1 1 calc R . .
C11 C -0.1603(7) 0.3161(10) 0.1493(3) 0.098(3) Uani 1 1 d . . .
H11A H -0.2057 0.4017 0.1501 0.118 Uiso 1 1 calc R . .
C12 C -0.0931(6) 0.3019(9) 0.1233(2) 0.086(2) Uani 1 1 d . . .
H12A H -0.0897 0.3774 0.1066 0.103 Uiso 1 1 calc R . .
C13 C -0.0306(6) 0.1736(8) 0.1223(2) 0.073(2) Uani 1 1 d . . .
C14 C 0.0437(6) 0.1386(8) 0.0944(2) 0.075(2) Uani 1 1 d . . .
H14A H 0.0421 0.2158 0.0761 0.090 Uiso 1 1 calc R . .
C15 C -0.0006(6) -0.0097(8) 0.0807(2) 0.074(2) Uani 1 1 d . . .
C16 C -0.0396(6) -0.0371(9) 0.0455(2) 0.087(2) Uani 1 1 d . . .
H16A H -0.0397 0.0379 0.0285 0.104 Uiso 1 1 calc R . .
C17 C -0.0788(6) -0.1797(10) 0.0361(2) 0.092(3) Uani 1 1 d . . .
H17A H -0.1063 -0.2009 0.0124 0.110 Uiso 1 1 calc R . .
C18 C -0.0779(6) -0.2878(9) 0.0604(2) 0.091(3) Uani 1 1 d . . .
H18A H -0.1051 -0.3831 0.0537 0.109 Uiso 1 1 calc R . .
C19 C -0.0366(6) -0.2573(8) 0.0955(2) 0.086(2) Uani 1 1 d . . .
H19A H -0.0350 -0.3317 0.1127 0.104 Uiso 1 1 calc R . .
C20 C 0.0013(5) -0.1194(8) 0.1045(2) 0.0723(19) Uani 1 1 d . . .
C21 C 0.4857(6) 0.0089(7) 0.17555(18) 0.0718(19) Uani 1 1 d . . .
H21A H 0.4870 -0.0650 0.1946 0.086 Uiso 1 1 calc R . .
C22 C 0.5641(6) -0.0314(8) 0.14904(19) 0.0702(18) Uani 1 1 d . . .
C23 C 0.6295(6) -0.1564(8) 0.1491(2) 0.078(2) Uani 1 1 d . . .
H23A H 0.6288 -0.2282 0.1667 0.093 Uiso 1 1 calc R . .
C24 C 0.6971(6) -0.1760(9) 0.1226(2) 0.090(2) Uani 1 1 d . . .
H24A H 0.7437 -0.2607 0.1225 0.108 Uiso 1 1 calc R . .
C25 C 0.6957(6) -0.0722(9) 0.0969(2) 0.088(2) Uani 1 1 d . . .
H25A H 0.7424 -0.0865 0.0792 0.105 Uiso 1 1 calc R . .
C26 C 0.6277(6) 0.0534(8) 0.09591(19) 0.079(2) Uani 1 1 d . . .
H26A H 0.6259 0.1237 0.0778 0.095 Uiso 1 1 calc R . .
C27 C 0.5629(6) 0.0705(8) 0.12272(19) 0.0719(19) Uani 1 1 d . . .
C28 C 0.4835(6) 0.2009(7) 0.12648(18) 0.0688(19) Uani 1 1 d . . .
H28A H 0.4829 0.2750 0.1075 0.083 Uiso 1 1 calc R . .
C29 C 0.5205(6) 0.2651(7) 0.16281(19) 0.0696(19) Uani 1 1 d . . .
C30 C 0.5538(6) 0.4088(8) 0.1707(2) 0.077(2) Uani 1 1 d . . .
H30A H 0.5534 0.4796 0.1527 0.092 Uiso 1 1 calc R . .
C31 C 0.5880(6) 0.4476(8) 0.2056(2) 0.085(2) Uani 1 1 d . . .
H31A H 0.6089 0.5460 0.2115 0.102 Uiso 1 1 calc R . .
C32 C 0.5913(6) 0.3434(9) 0.2311(2) 0.085(2) Uani 1 1 d . . .
H32A H 0.6160 0.3703 0.2546 0.103 Uiso 1 1 calc R . .
C33 C 0.5588(6) 0.1978(8) 0.2232(2) 0.079(2) Uani 1 1 d . . .
H33A H 0.5616 0.1258 0.2410 0.095 Uiso 1 1 calc R . .
C34 C 0.5224(5) 0.1625(7) 0.1888(2) 0.0669(18) Uani 1 1 d . . .
C35 C 0.2613(6) 0.2760(8) 0.0798(2) 0.075(2) Uani 1 1 d . . .
C36 C 0.2574(6) 0.3513(8) 0.0542(2) 0.074(2) Uani 1 1 d . . .
C37 C 0.2547(6) 0.4412(8) 0.02317(19) 0.074(2) Uani 1 1 d . . .
C38 C 0.1590(6) 0.5329(8) 0.0132(2) 0.084(2) Uani 1 1 d . . .
H38A H 0.0964 0.5324 0.0260 0.101 Uiso 1 1 calc R . .
C39 C 0.1578(6) 0.6232(8) -0.0154(2) 0.084(2) Uani 1 1 d . . .
H39A H 0.0941 0.6854 -0.0223 0.101 Uiso 1 1 calc R . .
C40 C 0.2505(6) 0.6228(7) -0.0339(2) 0.080(2) Uani 1 1 d . . .
H40A H 0.2491 0.6855 -0.0535 0.096 Uiso 1 1 calc R . .
C41 C 0.3451(6) 0.5321(8) -0.02432(19) 0.078(2) Uani 1 1 d . . .
C42 C 0.4515(6) 0.5405(8) -0.04050(19) 0.079(2) Uani 1 1 d . . .
H42A H 0.4331 0.5847 -0.0642 0.094 Uiso 1 1 calc R . .
C43 C 0.4997(6) 0.3874(9) -0.0438(2) 0.084(2) Uani 1 1 d . . .
C44 C 0.5496(6) 0.3403(9) -0.0720(2) 0.085(2) Uani 1 1 d . . .
H44A H 0.5478 0.4021 -0.0917 0.102 Uiso 1 1 calc R . .
C45 C 0.6024(7) 0.2034(10) -0.0718(3) 0.099(3) Uani 1 1 d . . .
H45A H 0.6358 0.1719 -0.0914 0.118 Uiso 1 1 calc R . .
C46 C 0.6054(7) 0.1142(9) -0.0429(2) 0.099(3) Uani 1 1 d . . .
H46A H 0.6422 0.0214 -0.0422 0.119 Uiso 1 1 calc R . .
C47 C 0.5549(7) 0.1609(8) -0.0152(2) 0.086(2) Uani 1 1 d . . .
H47A H 0.5567 0.0984 0.0045 0.103 Uiso 1 1 calc R . .
C48 C 0.5011(6) 0.2966(8) -0.0148(2) 0.079(2) Uani 1 1 d . . .
C49 C 0.4546(6) 0.3539(8) 0.0164(2) 0.078(2) Uani 1 1 d . . .
H49A H 0.4353 0.2690 0.0308 0.094 Uiso 1 1 calc R . .
C50 C 0.3459(6) 0.4418(7) 0.0048(2) 0.073(2) Uani 1 1 d . . .
C51 C 0.3276(8) -0.2887(9) 0.1727(2) 0.107(3) Uani 1 1 d . . .
H51A H 0.3889 -0.2573 0.1594 0.129 Uiso 1 1 calc R . .
H51B H 0.3645 -0.3396 0.1939 0.129 Uiso 1 1 calc R . .
C52 C 0.2528(9) -0.3937(11) 0.1513(3) 0.145(4) Uani 1 1 d . . .
H52A H 0.2046 -0.3383 0.1328 0.174 Uiso 1 1 calc R . .
H52B H 0.3017 -0.4608 0.1399 0.174 Uiso 1 1 calc R . .
C53 C 0.1801(9) -0.4796(12) 0.1691(3) 0.167(5) Uani 1 1 d . . .
H53A H 0.1234 -0.5278 0.1515 0.201 Uiso 1 1 calc R . .
H53B H 0.1373 -0.4121 0.1825 0.201 Uiso 1 1 calc R . .
C54 C 0.2347(8) -0.5990(10) 0.1943(3) 0.120(3) Uani 1 1 d . . .
H54A H 0.2683 -0.6753 0.1807 0.144 Uiso 1 1 calc R . .
H54B H 0.2978 -0.5546 0.2105 0.144 Uiso 1 1 calc R . .
C55 C 0.1525(9) -0.6711(11) 0.2152(3) 0.131(4) Uani 1 1 d . . .
H55A H 0.1187 -0.5944 0.2286 0.157 Uiso 1 1 calc R . .
H55B H 0.0894 -0.7151 0.1989 0.157 Uiso 1 1 calc R . .
C56 C 0.2015(11) -0.7842(14) 0.2392(3) 0.172(5) Uani 1 1 d . . .
H56A H 0.2536 -0.7345 0.2579 0.206 Uiso 1 1 calc R . .
H56B H 0.2498 -0.8469 0.2265 0.206 Uiso 1 1 calc R . .
C57 C 0.1247(12) -0.8875(17) 0.2571(4) 0.214(7) Uani 1 1 d D . .
H57A H 0.0591 -0.9192 0.2400 0.256 Uiso 1 1 calc R . .
H57B H 0.1689 -0.9760 0.2655 0.256 Uiso 1 1 calc R . .
C58 C 0.0853(14) -0.8233(17) 0.2841(5) 0.252(11) Uani 1 1 d D . .
H58A H 0.0349 -0.8915 0.2941 0.377 Uiso 1 1 calc R . .
H58B H 0.0424 -0.7348 0.2760 0.377 Uiso 1 1 calc R . .
H58C H 0.1498 -0.7966 0.3017 0.377 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 C1 1.395(8) . ?
O1 C51 1.476(8) . ?
C1 C2 1.376(8) . ?
C1 C6 1.399(9) . ?
C2 C3 1.400(9) . ?
C2 C21 1.536(9) . ?
C3 C4 1.411(9) . ?
C3 C28 1.520(8) . ?
C4 C5 1.371(8) . ?
C4 C35 1.420(9) . ?
C5 C6 1.392(9) . ?
C5 C14 1.544(9) . ?
C6 C7 1.549(8) . ?
C7 C8 1.536(9) . ?
C7 C20 1.537(9) . ?
C8 C9 1.362(8) . ?
C8 C13 1.378(9) . ?
C9 C10 1.397(10) . ?
C10 C11 1.383(11) . ?
C11 C12 1.380(10) . ?
C12 C13 1.387(9) . ?
C13 C14 1.524(9) . ?
C14 C15 1.518(9) . ?
C15 C20 1.361(9) . ?
C15 C16 1.401(10) . ?
C16 C17 1.411(10) . ?
C17 C18 1.366(10) . ?
C18 C19 1.408(10) . ?
C19 C20 1.363(9) . ?
C21 C22 1.526(8) . ?
C21 C34 1.534(8) . ?
C22 C23 1.378(9) . ?
C22 C27 1.381(9) . ?
C23 C24 1.400(9) . ?
C24 C25 1.376(10) . ?
C25 C26 1.397(9) . ?
C26 C27 1.388(9) . ?
C27 C28 1.534(9) . ?
C28 C29 1.532(9) . ?
C29 C34 1.375(9) . ?
C29 C30 1.389(8) . ?
C30 C31 1.403(9) . ?
C31 C32 1.372(9) . ?
C32 C33 1.404(9) . ?
C33 C34 1.383(9) . ?
C35 C36 1.205(9) . ?
C36 C37 1.454(9) . ?
C37 C50 1.376(8) . ?
C37 C38 1.414(9) . ?
C38 C39 1.381(9) . ?
C39 C40 1.396(9) . ?
C40 C41 1.398(9) . ?
C41 C50 1.398(9) . ?
C41 C42 1.487(9) . ?
C42 C43 1.520(9) . ?
C42 C49 1.653(9) 3_665 ?
C43 C44 1.383(9) . ?
C43 C48 1.397(10) . ?
C44 C45 1.395(10) . ?
C45 C46 1.384(10) . ?
C46 C47 1.373(9) . ?
C47 C48 1.392(9) . ?
C48 C49 1.498(9) . ?
C49 C50 1.525(9) . ?
C49 C42 1.653(9) 3_665 ?
C51 C52 1.474(10) . ?
C52 C53 1.415(11) . ?
C53 C54 1.541(12) . ?
C54 C55 1.504(11) . ?
C55 C56 1.454(12) . ?
C56 C57 1.543(14) . ?
C57 C58 1.339(13) . ?

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
C1 O1 C51 111.9(6) . . ?
C2 C1 O1 121.6(7) . . ?
C2 C1 C6 118.9(7) . . ?
O1 C1 C6 119.5(6) . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 C21 126.8(7) . . ?
C3 C2 C21 112.1(6) . . ?
C2 C3 C4 120.0(7) . . ?
C2 C3 C28 113.6(6) . . ?
C4 C3 C28 126.4(6) . . ?
C5 C4 C3 117.9(7) . . ?
C5 C4 C35 121.1(7) . . ?
C3 C4 C35 121.0(6) . . ?
C4 C5 C6 122.3(7) . . ?
C4 C5 C14 124.8(7) . . ?
C6 C5 C14 112.9(6) . . ?
C5 C6 C1 119.6(6) . . ?
C5 C6 C7 113.5(6) . . ?
C1 C6 C7 126.9(6) . . ?
C8 C7 C20 105.6(6) . . ?
C8 C7 C6 105.4(5) . . ?
C20 C7 C6 104.8(5) . . ?
C9 C8 C13 120.6(8) . . ?
C9 C8 C7 126.5(7) . . ?
C13 C8 C7 112.8(6) . . ?
C8 C9 C10 119.3(8) . . ?
C11 C10 C9 119.5(8) . . ?
C10 C11 C12 121.5(9) . . ?
C11 C12 C13 117.7(8) . . ?
C8 C13 C12 121.3(7) . . ?
C8 C13 C14 114.7(7) . . ?
C12 C13 C14 124.0(7) . . ?
C15 C14 C13 103.3(6) . . ?
C15 C14 C5 105.2(6) . . ?
C13 C14 C5 105.4(6) . . ?
C20 C15 C16 120.2(7) . . ?
C20 C15 C14 116.4(7) . . ?
C16 C15 C14 123.4(7) . . ?
C15 C16 C17 117.9(8) . . ?
C18 C17 C16 121.0(8) . . ?
C17 C18 C19 119.7(8) . . ?
C20 C19 C18 119.1(8) . . ?
C19 C20 C15 122.1(8) . . ?
C19 C20 C7 126.0(7) . . ?
C15 C20 C7 111.8(7) . . ?
C22 C21 C34 106.1(5) . . ?
C22 C21 C2 105.5(6) . . ?
C34 C21 C2 105.1(6) . . ?
C23 C22 C27 120.2(7) . . ?
C23 C22 C21 126.4(7) . . ?
C27 C22 C21 113.3(6) . . ?
C22 C23 C24 119.0(7) . . ?
C25 C24 C23 119.9(8) . . ?
C24 C25 C26 122.0(8) . . ?
C27 C26 C25 116.7(7) . . ?
C22 C27 C26 122.2(7) . . ?
C22 C27 C28 113.1(6) . . ?
C26 C27 C28 124.7(7) . . ?
C3 C28 C29 103.9(5) . . ?
C3 C28 C27 106.2(5) . . ?
C29 C28 C27 106.7(6) . . ?
C34 C29 C30 120.4(7) . . ?
C34 C29 C28 113.0(6) . . ?
C30 C29 C28 126.6(7) . . ?
C29 C30 C31 118.9(7) . . ?
C32 C31 C30 120.0(7) . . ?
C31 C32 C33 121.2(7) . . ?
C34 C33 C32 117.9(7) . . ?
C29 C34 C33 121.5(7) . . ?
C29 C34 C21 113.6(6) . . ?
C33 C34 C21 124.8(7) . . ?
C36 C35 C4 173.5(8) . . ?
C35 C36 C37 179.0(8) . . ?
C50 C37 C38 120.7(7) . . ?
C50 C37 C36 120.5(7) . . ?
C38 C37 C36 118.7(7) . . ?
C39 C38 C37 119.1(7) . . ?
C38 C39 C40 119.8(7) . . ?
C39 C40 C41 121.3(7) . . ?
C40 C41 C50 118.5(7) . . ?
C40 C41 C42 123.3(7) . . ?
C50 C41 C42 117.7(7) . . ?
C41 C42 C43 109.8(6) . . ?
C41 C42 C49 109.3(6) . 3_665 ?
C43 C42 C49 110.8(6) . 3_665 ?
C44 C43 C48 119.8(8) . . ?
C44 C43 C42 124.1(8) . . ?
C48 C43 C42 115.9(7) . . ?
C43 C44 C45 121.1(8) . . ?
C46 C45 C44 119.2(8) . . ?
C47 C46 C45 119.5(8) . . ?
C46 C47 C48 122.3(8) . . ?
C47 C48 C43 118.1(8) . . ?
C47 C48 C49 122.6(7) . . ?
C43 C48 C49 119.0(7) . . ?
C48 C49 C50 109.5(6) . . ?
C48 C49 C42 111.6(5) . 3_665 ?
C50 C49 C42 109.2(6) . 3_665 ?
C37 C50 C41 120.5(7) . . ?
C37 C50 C49 122.1(7) . . ?
C41 C50 C49 117.2(6) . . ?
C52 C51 O1 114.5(8) . . ?
C53 C52 C51 116.2(10) . . ?
C52 C53 C54 118.3(10) . . ?
C55 C54 C53 114.1(9) . . ?
C56 C55 C54 115.3(10) . . ?
C55 C56 C57 121.1(11) . . ?
C58 C57 C56 112.3(15) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        68.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.054
