# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1421865'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H56'
_chemical_formula_weight         849.11

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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.115(8)
_cell_length_b                   37.115(8)
_cell_length_c                   8.9290(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     10652(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5920
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4068
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9933
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24070
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4163
_reflns_number_gt                2834
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?

_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)+(0.0381P)²+28.4841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4163
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
C1 C 0.33978(7) 0.18032(7) 0.7282(3) 0.0258(5) Uani 1 1 d . . .
C2 C 0.30525(7) 0.17450(7) 0.8139(3) 0.0247(5) Uani 1 1 d . . .
C3 C 0.26909(7) 0.14232(7) 0.7427(3) 0.0240(5) Uani 1 1 d . . .
C4 C 0.22684(7) 0.12444(7) 0.7801(3) 0.0248(5) Uani 1 1 d . . .
H1 H 0.2185 0.1335 0.8661 0.030 Uiso 1 1 calc R . .
C5 C 0.19785(7) 0.09365(7) 0.6900(3) 0.0225(5) Uani 1 1 d . . .
C6 C 0.15236(7) 0.06864(7) 0.6969(3) 0.0227(5) Uani 1 1 d . . .
C7 C 0.12358(7) 0.06832(8) 0.7957(3) 0.0265(6) Uani 1 1 d . . .
H2 H 0.1323 0.0876 0.8761 0.032 Uiso 1 1 calc R . .
C8 C 0.08146(7) 0.03918(8) 0.7758(3) 0.0284(6) Uani 1 1 d . . .
H3 H 0.0614 0.0383 0.8443 0.034 Uiso 1 1 calc R . .
C9 C 0.06866(7) 0.01133(7) 0.6561(3) 0.0284(6) Uani 1 1 d . . .
H4 H 0.0399 -0.0084 0.6443 0.034 Uiso 1 1 calc R . .
C10 C 0.09716(7) 0.01198(7) 0.5536(3) 0.0256(6) Uani 1 1 d . . .
H5 H 0.0882 -0.0069 0.4717 0.031 Uiso 1 1 calc R . .
C11 C 0.13901(7) 0.04071(7) 0.5734(3) 0.0238(5) Uani 1 1 d . . .
C12 C 0.17534(7) 0.04849(7) 0.4859(3) 0.0232(5) Uani 1 1 d . . .
C13 C 0.21040(7) 0.07983(7) 0.5592(3) 0.0237(5) Uani 1 1 d . . .
C14 C 0.25296(7) 0.09792(7) 0.5198(3) 0.0249(5) Uani 1 1 d . . .
H6 H 0.2612 0.0891 0.4330 0.030 Uiso 1 1 calc R . .
C15 C 0.28163(7) 0.12836(7) 0.6101(3) 0.0245(5) Uani 1 1 d . . .
C16 C 0.30691(7) 0.19733(8) 0.9517(3) 0.0260(6) Uani 1 1 d . . .
C17 C 0.32439(7) 0.24092(8) 0.9465(3) 0.0302(6) Uani 1 1 d . . .
C18 C 0.33020(8) 0.26272(9) 1.0800(3) 0.0393(7) Uani 1 1 d . . .
H7 H 0.3422 0.2921 1.0763 0.047 Uiso 1 1 calc R . .
C19 C 0.31897(9) 0.24285(10) 1.2178(3) 0.0425(7) Uani 1 1 d . . .
C20 C 0.30012(8) 0.20004(10) 1.2202(3) 0.0398(7) Uani 1 1 d . . .
H8 H 0.2911 0.1860 1.3134 0.048 Uiso 1 1 calc R . .
C21 C 0.29382(7) 0.17659(8) 1.0902(3) 0.0295(6) Uani 1 1 d . . .
C22 C 0.33556(9) 0.26422(9) 0.8002(3) 0.0403(7) Uani 1 1 d . . .
H9 H 0.3405 0.2924 0.8168 0.060 Uiso 1 1 calc R . .
H10 H 0.3126 0.2497 0.7290 0.060 Uiso 1 1 calc R . .
H11 H 0.3608 0.2657 0.7597 0.060 Uiso 1 1 calc R . .
C23 C 0.32761(11) 0.26766(12) 1.3606(4) 0.0697(11) Uani 1 1 d . . .
H12 H 0.3092 0.2795 1.3663 0.104 Uiso 1 1 calc R . .
H13 H 0.3567 0.2902 1.3612 0.104 Uiso 1 1 calc R . .
H14 H 0.3226 0.2494 1.4469 0.104 Uiso 1 1 calc R . .
C24 C 0.27398(8) 0.13013(8) 1.1033(3) 0.0387(7) Uani 1 1 d . . .
H15 H 0.2437 0.1177 1.1088 0.058 Uiso 1 1 calc R . .
H16 H 0.2841 0.1232 1.1940 0.058 Uiso 1 1 calc R . .
H17 H 0.2812 0.1192 1.0154 0.058 Uiso 1 1 calc R . .
C25 C 0.17762(7) 0.03130(7) 0.3395(3) 0.0250(5) Uani 1 1 d . . .
C26 C 0.16803(7) 0.04616(8) 0.2094(3) 0.0272(6) Uani 1 1 d . . .
C27 C 0.17520(8) 0.03399(8) 0.0697(3) 0.0312(6) Uani 1 1 d . . .
H18 H 0.1680 0.0434 -0.0180 0.037 Uiso 1 1 calc R . .
C28 C 0.19245(8) 0.00861(8) 0.0547(3) 0.0309(6) Uani 1 1 d . . .
C29 C 0.20123(8) -0.00599(8) 0.1850(3) 0.0337(6) Uani 1 1 d . . .
H19 H 0.2129 -0.0236 0.1771 0.040 Uiso 1 1 calc R . .
C30 C 0.19348(8) 0.00429(8) 0.3266(3) 0.0305(6) Uani 1 1 d . . .
C31 C 0.15199(10) 0.07600(10) 0.2189(3) 0.0450(8) Uani 1 1 d . . .
H20 H 0.1562 0.0902 0.1225 0.067 Uiso 1 1 calc R . .
H21 H 0.1671 0.0966 0.2974 0.067 Uiso 1 1 calc R . .
H22 H 0.1222 0.0607 0.2429 0.067 Uiso 1 1 calc R . .
C32 C 0.20162(10) -0.00199(10) -0.0976(3) 0.0453(8) Uani 1 1 d . . .
H23 H 0.2069 -0.0253 -0.0892 0.068 Uiso 1 1 calc R . .
H24 H 0.2262 0.0222 -0.1393 0.068 Uiso 1 1 calc R . .
H25 H 0.1777 -0.0098 -0.1637 0.068 Uiso 1 1 calc R . .
C33 C 0.20177(10) -0.01432(9) 0.4637(3) 0.0473(8) Uani 1 1 d . . .
H26 H 0.2276 0.0066 0.5116 0.071 Uiso 1 1 calc R . .
H27 H 0.2045 -0.0383 0.4341 0.071 Uiso 1 1 calc R . .
H28 H 0.1786 -0.0234 0.5343 0.071 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
C1 C1 1.407(5) 13_556 ?
C1 C2 1.413(3) . ?
C1 C15 1.457(3) 13_556 ?
C2 C3 1.424(3) . ?
C2 C16 1.478(3) . ?
C3 C4 1.404(3) . ?
C3 C15 1.459(3) . ?
C4 C5 1.372(3) . ?
C4 H1 0.9500 . ?
C5 C13 1.443(3) . ?
C5 C6 1.466(3) . ?
C6 C7 1.381(3) . ?
C6 C11 1.422(3) . ?
C7 C8 1.398(3) . ?
C7 H2 0.9500 . ?
C8 C9 1.395(3) . ?
C8 H3 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H4 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H5 0.9500 . ?
C11 C12 1.457(3) . ?
C12 C13 1.401(3) . ?
C12 C25 1.475(3) . ?
C13 C14 1.417(3) . ?
C14 C15 1.363(3) . ?
C14 H6 0.9500 . ?
C15 C1 1.457(3) 13_556 ?
C16 C21 1.408(3) . ?
C16 C17 1.411(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.506(4) . ?
C18 C19 1.388(4) . ?
C18 H7 0.9500 . ?
C19 C20 1.379(4) . ?
C19 C23 1.510(4) . ?
C20 C21 1.398(4) . ?
C20 H8 0.9500 . ?
C21 C24 1.503(4) . ?
C22 H9 0.9800 . ?
C22 H10 0.9800 . ?
C22 H11 0.9800 . ?
C23 H12 0.9800 . ?
C23 H13 0.9800 . ?
C23 H14 0.9800 . ?
C24 H15 0.9800 . ?
C24 H16 0.9800 . ?
C24 H17 0.9800 . ?
C25 C30 1.398(3) . ?
C25 C26 1.406(3) . ?
C26 C27 1.397(3) . ?
C26 C31 1.499(4) . ?
C27 C28 1.385(4) . ?
C27 H18 0.9500 . ?
C28 C29 1.389(4) . ?
C28 C32 1.501(3) . ?
C29 C30 1.392(3) . ?
C29 H19 0.9500 . ?
C30 C33 1.511(4) . ?
C31 H20 0.9800 . ?
C31 H21 0.9800 . ?
C31 H22 0.9800 . ?
C32 H23 0.9800 . ?
C32 H24 0.9800 . ?
C32 H25 0.9800 . ?
C33 H26 0.9800 . ?
C33 H27 0.9800 . ?
C33 H28 0.9800 . ?

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 C1 C2 110.9(3) 13_556 . ?
C1 C1 C15 107.4(3) 13_556 13_556 ?
C2 C1 C15 141.7(2) . 13_556 ?
C1 C2 C3 106.8(2) . . ?
C1 C2 C16 126.0(2) . . ?
C3 C2 C16 127.2(2) . . ?
C4 C3 C2 130.6(2) . . ?
C4 C3 C15 120.3(2) . . ?
C2 C3 C15 109.0(2) . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H1 120.7 . . ?
C3 C4 H1 120.7 . . ?
C4 C5 C13 120.8(2) . . ?
C4 C5 C6 132.7(2) . . ?
C13 C5 C6 106.46(19) . . ?
C7 C6 C11 120.2(2) . . ?
C7 C6 C5 132.3(2) . . ?
C11 C6 C5 107.5(2) . . ?
C6 C7 C8 119.1(2) . . ?
C6 C7 H2 120.4 . . ?
C8 C7 H2 120.4 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H3 119.8 . . ?
C7 C8 H3 119.8 . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H4 119.4 . . ?
C8 C9 H4 119.4 . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 H5 120.7 . . ?
C9 C10 H5 120.7 . . ?
C10 C11 C6 120.5(2) . . ?
C10 C11 C12 130.8(2) . . ?
C6 C11 C12 108.7(2) . . ?
C13 C12 C11 107.3(2) . . ?
C13 C12 C25 122.9(2) . . ?
C11 C12 C25 129.6(2) . . ?
C12 C13 C14 129.0(2) . . ?
C12 C13 C5 110.0(2) . . ?
C14 C13 C5 120.9(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 H6 121.0 . . ?
C13 C14 H6 121.0 . . ?
C14 C15 C1 132.9(2) . 13_556 ?
C14 C15 C3 121.3(2) . . ?
C1 C15 C3 105.89(19) 13_556 . ?
C21 C16 C17 119.4(2) . . ?
C21 C16 C2 120.9(2) . . ?
C17 C16 C2 119.6(2) . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 C22 119.3(2) . . ?
C16 C17 C22 121.6(2) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H7 119.0 . . ?
C17 C18 H7 119.0 . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C23 121.4(3) . . ?
C18 C19 C23 120.6(3) . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 H8 118.8 . . ?
C21 C20 H8 118.8 . . ?
C20 C21 C16 118.9(2) . . ?
C20 C21 C24 118.9(2) . . ?
C16 C21 C24 122.2(2) . . ?
C17 C22 H9 109.5 . . ?
C17 C22 H10 109.5 . . ?
H9 C22 H10 109.5 . . ?
C17 C22 H11 109.5 . . ?
H9 C22 H11 109.5 . . ?
H10 C22 H11 109.5 . . ?
C19 C23 H12 109.5 . . ?
C19 C23 H13 109.5 . . ?
H12 C23 H13 109.5 . . ?
C19 C23 H14 109.5 . . ?
H12 C23 H14 109.5 . . ?
H13 C23 H14 109.5 . . ?
C21 C24 H15 109.5 . . ?
C21 C24 H16 109.5 . . ?
H15 C24 H16 109.5 . . ?
C21 C24 H17 109.5 . . ?
H15 C24 H17 109.5 . . ?
H16 C24 H17 109.5 . . ?
C30 C25 C26 119.6(2) . . ?
C30 C25 C12 121.2(2) . . ?
C26 C25 C12 118.8(2) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C31 120.0(2) . . ?
C25 C26 C31 121.0(2) . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 H18 118.9 . . ?
C26 C27 H18 118.9 . . ?
C27 C28 C29 117.6(2) . . ?
C27 C28 C32 120.6(2) . . ?
C29 C28 C32 121.9(2) . . ?
C28 C29 C30 122.2(2) . . ?
C28 C29 H19 118.9 . . ?
C30 C29 H19 118.9 . . ?
C29 C30 C25 119.3(2) . . ?
C29 C30 C33 119.6(2) . . ?
C25 C30 C33 121.1(2) . . ?
C26 C31 H20 109.5 . . ?
C26 C31 H21 109.5 . . ?
H20 C31 H21 109.5 . . ?
C26 C31 H22 109.5 . . ?
H20 C31 H22 109.5 . . ?
H21 C31 H22 109.5 . . ?
C28 C32 H23 109.5 . . ?
C28 C32 H24 109.5 . . ?
H23 C32 H24 109.5 . . ?
C28 C32 H25 109.5 . . ?
H23 C32 H25 109.5 . . ?
H24 C32 H25 109.5 . . ?
C30 C33 H26 109.5 . . ?
C30 C33 H27 109.5 . . ?
H26 C33 H27 109.5 . . ?
C30 C33 H28 109.5 . . ?
H26 C33 H28 109.5 . . ?
H27 C33 H28 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
C1 C1 C2 C3 0.0(3) 13_556 . . . ?
C15 C1 C2 C3 -179.3(3) 13_556 . . . ?
C1 C1 C2 C16 179.3(3) 13_556 . . . ?
C15 C1 C2 C16 0.0(5) 13_556 . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C16 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C15 -0.5(3) . . . . ?
C16 C2 C3 C15 -179.8(2) . . . . ?
C2 C3 C4 C5 179.4(2) . . . . ?
C15 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C13 0.0(3) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C13 C5 C6 C7 -179.4(2) . . . . ?
C4 C5 C6 C11 -178.9(2) . . . . ?
C13 C5 C6 C11 0.5(3) . . . . ?
C11 C6 C7 C8 2.4(3) . . . . ?
C5 C6 C7 C8 -177.6(2) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C9 C10 C11 C12 179.9(2) . . . . ?
C7 C6 C11 C10 -2.2(3) . . . . ?
C5 C6 C11 C10 177.9(2) . . . . ?
C7 C6 C11 C12 178.4(2) . . . . ?
C5 C6 C11 C12 -1.6(3) . . . . ?
C10 C11 C12 C13 -177.3(2) . . . . ?
C6 C11 C12 C13 2.1(3) . . . . ?
C10 C11 C12 C25 8.4(4) . . . . ?
C6 C11 C12 C25 -172.2(2) . . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C25 C12 C13 C14 -6.1(4) . . . . ?
C11 C12 C13 C5 -1.7(3) . . . . ?
C25 C12 C13 C5 173.0(2) . . . . ?
C4 C5 C13 C12 -179.7(2) . . . . ?
C6 C5 C13 C12 0.8(3) . . . . ?
C4 C5 C13 C14 -0.5(3) . . . . ?
C6 C5 C13 C14 -180.0(2) . . . . ?
C12 C13 C14 C15 179.9(2) . . . . ?
C5 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C1 179.4(2) . . . 13_556 ?
C13 C14 C15 C3 -0.6(4) . . . . ?
C4 C3 C15 C14 0.1(4) . . . . ?
C2 C3 C15 C14 -179.3(2) . . . . ?
C4 C3 C15 C1 -179.9(2) . . . 13_556 ?
C2 C3 C15 C1 0.8(3) . . . 13_556 ?
C1 C2 C16 C21 -115.2(3) . . . . ?
C3 C2 C16 C21 64.0(3) . . . . ?
C1 C2 C16 C17 60.6(3) . . . . ?
C3 C2 C16 C17 -120.2(3) . . . . ?
C21 C16 C17 C18 3.1(3) . . . . ?
C2 C16 C17 C18 -172.7(2) . . . . ?
C21 C16 C17 C22 -174.7(2) . . . . ?
C2 C16 C17 C22 9.4(3) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C22 C17 C18 C19 177.4(2) . . . . ?
C17 C18 C19 C20 -2.4(4) . . . . ?
C17 C18 C19 C23 177.0(3) . . . . ?
C18 C19 C20 C21 2.9(4) . . . . ?
C23 C19 C20 C21 -176.5(3) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
C19 C20 C21 C24 178.5(2) . . . . ?
C17 C16 C21 C20 -2.7(4) . . . . ?
C2 C16 C21 C20 173.1(2) . . . . ?
C17 C16 C21 C24 178.5(2) . . . . ?
C2 C16 C21 C24 -5.8(4) . . . . ?
C13 C12 C25 C30 74.1(3) . . . . ?
C11 C12 C25 C30 -112.4(3) . . . . ?
C13 C12 C25 C26 -98.7(3) . . . . ?
C11 C12 C25 C26 74.8(3) . . . . ?
C30 C25 C26 C27 -0.9(4) . . . . ?
C12 C25 C26 C27 171.9(2) . . . . ?
C30 C25 C26 C31 -178.4(2) . . . . ?
C12 C25 C26 C31 -5.6(4) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C31 C26 C27 C28 175.8(2) . . . . ?
C26 C27 C28 C29 2.3(4) . . . . ?
C26 C27 C28 C32 -176.9(2) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C32 C28 C29 C30 178.9(3) . . . . ?
C28 C29 C30 C25 -2.2(4) . . . . ?
C28 C29 C30 C33 177.0(3) . . . . ?
C26 C25 C30 C29 2.8(4) . . . . ?
C12 C25 C30 C29 -169.9(2) . . . . ?
C26 C25 C30 C33 -176.4(2) . . . . ?
C12 C25 C30 C33 10.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1421866'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H72 O2'
_chemical_formula_weight         1113.42

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   P21/n

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

_cell_length_a                   14.623(6)
_cell_length_b                   14.269(5)
_cell_length_c                   15.120(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.197(7)
_cell_angle_gamma                90.00
_cell_volume                     2979(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    3489
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9928
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
PILATUS 200K with MicroMax-007
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21501
_diffrn_reflns_av_R_equivalents  0.1878
_diffrn_reflns_av_sigmaI/netI    0.1476
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5230
_reflns_number_gt                2599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?

_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)+(0.1796P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5230
_refine_ls_number_parameters     393
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2959
_refine_ls_wR_factor_gt          0.2429
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.986
_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
C1 C 0.4514(3) 0.5130(3) 0.4762(3) 0.0248(11) Uani 1 1 d . . .
C2 C 0.4467(3) 0.6085(3) 0.4489(3) 0.0224(11) Uani 1 1 d . . .
C3 C 0.5433(3) 0.6427(3) 0.4807(3) 0.0233(11) Uani 1 1 d . . .
C4 C 0.5806(3) 0.7326(3) 0.4719(3) 0.0253(11) Uani 1 1 d . . .
H1 H 0.5388 0.7819 0.4407 0.030 Uiso 1 1 calc R . .
C5 C 0.6788(3) 0.7468(3) 0.5096(3) 0.0249(11) Uani 1 1 d . . .
C6 C 0.7393(3) 0.8287(3) 0.5096(3) 0.0248(11) Uani 1 1 d . . .
C7 C 0.7162(4) 0.9193(3) 0.4760(3) 0.0296(12) Uani 1 1 d . . .
H2 H 0.6507 0.9376 0.4472 0.036 Uiso 1 1 calc R . .
C8 C 0.7911(4) 0.9829(3) 0.4852(4) 0.0326(13) Uani 1 1 d . . .
H3 H 0.7759 1.0443 0.4603 0.039 Uiso 1 1 calc R . .
C9 C 0.8873(4) 0.9591(4) 0.5297(4) 0.0345(13) Uani 1 1 d . . .
H4 H 0.9366 1.0046 0.5368 0.041 Uiso 1 1 calc R . .
C10 C 0.9117(4) 0.8681(3) 0.5640(3) 0.0289(12) Uani 1 1 d . . .
H5 H 0.9774 0.8511 0.5944 0.035 Uiso 1 1 calc R . .
C11 C 0.8375(3) 0.8027(3) 0.5527(3) 0.0252(11) Uani 1 1 d . . .
C12 C 0.8407(3) 0.7041(3) 0.5804(3) 0.0237(11) Uani 1 1 d . . .
C13 C 0.7436(3) 0.6727(3) 0.5543(3) 0.0231(11) Uani 1 1 d . . .
C14 C 0.7073(3) 0.5817(3) 0.5626(3) 0.0235(11) Uani 1 1 d . . .
H6 H 0.7496 0.5319 0.5918 0.028 Uiso 1 1 calc R . .
C15 C 0.6096(3) 0.5684(3) 0.5272(3) 0.0210(10) Uani 1 1 d . . .
C16 C 0.3568(3) 0.6594(3) 0.3951(3) 0.0235(11) Uani 1 1 d . . .
C17 C 0.3215(3) 0.7318(3) 0.4377(3) 0.0250(11) Uani 1 1 d . . .
C18 C 0.2364(3) 0.7778(3) 0.3852(3) 0.0260(11) Uani 1 1 d . . .
H7 H 0.2123 0.8271 0.4136 0.031 Uiso 1 1 calc R . .
C19 C 0.1859(3) 0.7538(3) 0.2929(3) 0.0270(11) Uani 1 1 d . . .
C20 C 0.2222(3) 0.6812(3) 0.2528(3) 0.0258(11) Uani 1 1 d . . .
H8 H 0.1880 0.6632 0.1901 0.031 Uiso 1 1 calc R . .
C21 C 0.3080(3) 0.6338(3) 0.3025(3) 0.0249(11) Uani 1 1 d . . .
C22 C 0.3693(4) 0.7582(4) 0.5381(4) 0.0342(13) Uani 1 1 d . . .
H9 H 0.3278 0.8019 0.5574 0.051 Uiso 1 1 calc R . .
H10 H 0.4317 0.7881 0.5455 0.051 Uiso 1 1 calc R . .
H11 H 0.3799 0.7018 0.5772 0.051 Uiso 1 1 calc R . .
C23 C 0.0931(4) 0.8008(4) 0.2387(3) 0.0329(12) Uani 1 1 d . . .
H12 H 0.0810 0.8532 0.2753 0.049 Uiso 1 1 calc R . .
H13 H 0.0398 0.7557 0.2259 0.049 Uiso 1 1 calc R . .
H14 H 0.0976 0.8244 0.1794 0.049 Uiso 1 1 calc R . .
C24 C 0.3426(4) 0.5553(3) 0.2545(3) 0.0293(12) Uani 1 1 d . . .
H15 H 0.3306 0.4950 0.2796 0.044 Uiso 1 1 calc R . .
H16 H 0.4121 0.5625 0.2656 0.044 Uiso 1 1 calc R . .
H17 H 0.3075 0.5575 0.1870 0.044 Uiso 1 1 calc R . .
C25 C 0.9269(3) 0.6451(3) 0.6194(3) 0.0240(11) Uani 1 1 d . . .
C26 C 0.9416(3) 0.5930(3) 0.7024(3) 0.0250(11) Uani 1 1 d . . .
C27 C 0.8837(3) 0.6053(3) 0.7617(3) 0.0261(11) Uani 1 1 d . . .
H18 H 0.8354 0.6527 0.7470 0.031 Uiso 1 1 calc R . .
C28 C 0.8962(4) 0.5506(4) 0.8387(3) 0.0308(12) Uani 1 1 d . . .
H19 H 0.8567 0.5604 0.8767 0.037 Uiso 1 1 calc R . .
C29 C 0.9673(4) 0.4796(4) 0.8627(4) 0.0334(13) Uani 1 1 d . . .
H20 H 0.9736 0.4398 0.9147 0.040 Uiso 1 1 calc R . .
C30 C 1.0269(4) 0.4684(4) 0.8106(3) 0.0319(12) Uani 1 1 d . . .
H21 H 1.0751 0.4210 0.8274 0.038 Uiso 1 1 calc R . .
C31 C 1.0185(3) 0.5262(3) 0.7318(3) 0.0283(12) Uani 1 1 d . . .
C32 C 1.0832(4) 0.5175(3) 0.6812(4) 0.0320(12) Uani 1 1 d . . .
H22 H 1.1357 0.4747 0.7021 0.038 Uiso 1 1 calc R . .
C33 C 1.0720(3) 0.5699(3) 0.6017(4) 0.0286(12) Uani 1 1 d . . .
C34 C 1.1369(4) 0.5592(4) 0.5485(4) 0.0360(13) Uani 1 1 d . . .
H23 H 1.1900 0.5172 0.5700 0.043 Uiso 1 1 calc R . .
C35 C 1.1235(4) 0.6076(4) 0.4687(4) 0.0393(14) Uani 1 1 d . . .
H24 H 1.1686 0.6017 0.4360 0.047 Uiso 1 1 calc R . .
C36 C 1.0430(4) 0.6668(4) 0.4337(4) 0.0390(14) Uani 1 1 d . . .
H25 H 1.0333 0.6989 0.3763 0.047 Uiso 1 1 calc R . .
C37 C 0.9786(4) 0.6790(3) 0.4806(4) 0.0321(12) Uani 1 1 d . . .
H26 H 0.9241 0.7186 0.4549 0.039 Uiso 1 1 calc R . .
C38 C 0.9919(3) 0.6334(3) 0.5673(3) 0.0264(11) Uani 1 1 d . . .
C39 C 0.6911(8) 0.7114(7) 0.2589(8) 0.118(3) Uani 1 1 d DU . .
H34 H 0.6865 0.7059 0.1930 0.177 Uiso 1 1 calc R . .
H35 H 0.7594 0.7137 0.2981 0.177 Uiso 1 1 calc R . .
H36 H 0.6586 0.7690 0.2678 0.177 Uiso 1 1 calc R . .
C40 C 0.6416(7) 0.6253(7) 0.2872(7) 0.108(3) Uani 1 1 d DU . .
H30 H 0.6688 0.6132 0.3553 0.130 Uiso 1 1 calc R . .
H31 H 0.5708 0.6348 0.2698 0.130 Uiso 1 1 calc R . .
O1 O 0.6610(6) 0.5587(6) 0.2405(5) 0.145(3) Uani 1 1 d DU . .
C41 C 0.6111(6) 0.4812(6) 0.2638(6) 0.082(2) Uani 1 1 d DU . .
H32 H 0.5401 0.4901 0.2369 0.098 Uiso 1 1 calc R . .
H33 H 0.6289 0.4747 0.3325 0.098 Uiso 1 1 calc R . .
C42 C 0.6428(10) 0.3938(9) 0.2212(9) 0.154(4) Uani 1 1 d DU . .
H37 H 0.7118 0.3820 0.2535 0.230 Uiso 1 1 calc R . .
H38 H 0.6317 0.4044 0.1545 0.230 Uiso 1 1 calc R . .
H39 H 0.6050 0.3394 0.2288 0.230 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
C1 C1 1.415(9) 3_666 ?
C1 C2 1.420(7) . ?
C1 C15 1.455(7) 3_666 ?
C2 C3 1.420(6) . ?
C2 C16 1.489(6) . ?
C3 C4 1.418(7) . ?
C3 C15 1.452(6) . ?
C4 C5 1.374(7) . ?
C4 H1 0.9500 . ?
C5 C13 1.432(6) . ?
C5 C6 1.465(6) . ?
C6 C7 1.390(7) . ?
C6 C11 1.418(7) . ?
C7 C8 1.393(7) . ?
C7 H2 0.9500 . ?
C8 C9 1.386(7) . ?
C8 H3 0.9500 . ?
C9 C10 1.401(7) . ?
C9 H4 0.9500 . ?
C10 C11 1.398(7) . ?
C10 H5 0.9500 . ?
C11 C12 1.465(6) . ?
C12 C13 1.416(6) . ?
C12 C25 1.469(6) . ?
C13 C14 1.424(6) . ?
C14 C15 1.364(6) . ?
C14 H6 0.9500 . ?
C15 C1 1.455(7) 3_666 ?
C16 C21 1.395(7) . ?
C16 C17 1.403(6) . ?
C17 C18 1.401(7) . ?
C17 C22 1.495(7) . ?
C18 C19 1.391(7) . ?
C18 H7 0.9500 . ?
C19 C20 1.389(7) . ?
C19 C23 1.494(7) . ?
C20 C21 1.407(7) . ?
C20 H8 0.9500 . ?
C21 C24 1.509(7) . ?
C22 H9 0.9800 . ?
C22 H10 0.9800 . ?
C22 H11 0.9800 . ?
C23 H12 0.9800 . ?
C23 H13 0.9800 . ?
C23 H14 0.9800 . ?
C24 H15 0.9800 . ?
C24 H16 0.9800 . ?
C24 H17 0.9800 . ?
C25 C26 1.414(7) . ?
C25 C38 1.429(6) . ?
C26 C31 1.429(7) . ?
C26 C27 1.431(6) . ?
C27 C28 1.363(7) . ?
C27 H18 0.9500 . ?
C28 C29 1.411(7) . ?
C28 H19 0.9500 . ?
C29 C30 1.362(7) . ?
C29 H20 0.9500 . ?
C30 C31 1.421(7) . ?
C30 H21 0.9500 . ?
C31 C32 1.405(7) . ?
C32 C33 1.379(7) . ?
C32 H22 0.9500 . ?
C33 C38 1.437(7) . ?
C33 C34 1.439(7) . ?
C34 C35 1.348(8) . ?
C34 H23 0.9500 . ?
C35 C36 1.402(8) . ?
C35 H24 0.9500 . ?
C36 C37 1.364(7) . ?
C36 H25 0.9500 . ?
C37 C38 1.418(7) . ?
C37 H26 0.9500 . ?
C39 C40 1.555(12) . ?
C39 H34 0.9800 . ?
C39 H35 0.9800 . ?
C39 H36 0.9800 . ?
C40 O1 1.271(9) . ?
C40 H30 0.9900 . ?
C40 H31 0.9900 . ?
O1 C41 1.431(10) . ?
C41 C42 1.543(12) . ?
C41 H32 0.9900 . ?
C41 H33 0.9900 . ?
C42 H37 0.9800 . ?
C42 H38 0.9800 . ?
C42 H39 0.9800 . ?

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 C1 C2 110.1(5) 3_666 . ?
C1 C1 C15 108.1(5) 3_666 3_666 ?
C2 C1 C15 141.8(4) . 3_666 ?
C1 C2 C3 106.5(4) . . ?
C1 C2 C16 125.2(4) . . ?
C3 C2 C16 128.2(4) . . ?
C4 C3 C2 130.5(4) . . ?
C4 C3 C15 119.3(4) . . ?
C2 C3 C15 110.2(4) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H1 120.8 . . ?
C3 C4 H1 120.8 . . ?
C4 C5 C13 121.7(4) . . ?
C4 C5 C6 131.7(4) . . ?
C13 C5 C6 106.5(4) . . ?
C7 C6 C11 119.9(4) . . ?
C7 C6 C5 131.9(4) . . ?
C11 C6 C5 108.2(4) . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H2 120.6 . . ?
C8 C7 H2 120.6 . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H3 119.1 . . ?
C7 C8 H3 119.1 . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H4 120.0 . . ?
C10 C9 H4 120.0 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H5 120.6 . . ?
C9 C10 H5 120.6 . . ?
C10 C11 C6 120.7(4) . . ?
C10 C11 C12 131.0(4) . . ?
C6 C11 C12 108.3(4) . . ?
C13 C12 C11 106.8(4) . . ?
C13 C12 C25 125.5(4) . . ?
C11 C12 C25 127.4(4) . . ?
C12 C13 C14 129.3(4) . . ?
C12 C13 C5 110.2(4) . . ?
C14 C13 C5 120.5(4) . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H6 121.2 . . ?
C13 C14 H6 121.2 . . ?
C14 C15 C3 122.4(4) . . ?
C14 C15 C1 132.5(4) . 3_666 ?
C3 C15 C1 105.2(4) . 3_666 ?
C21 C16 C17 120.7(4) . . ?
C21 C16 C2 119.3(4) . . ?
C17 C16 C2 120.0(4) . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 C22 119.3(4) . . ?
C16 C17 C22 122.2(4) . . ?
C19 C18 C17 122.2(4) . . ?
C19 C18 H7 118.9 . . ?
C17 C18 H7 118.9 . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 C23 120.3(4) . . ?
C18 C19 C23 121.7(4) . . ?
C19 C20 C21 121.8(4) . . ?
C19 C20 H8 119.1 . . ?
C21 C20 H8 119.1 . . ?
C16 C21 C20 118.8(4) . . ?
C16 C21 C24 122.4(4) . . ?
C20 C21 C24 118.8(4) . . ?
C17 C22 H9 109.5 . . ?
C17 C22 H10 109.5 . . ?
H9 C22 H10 109.5 . . ?
C17 C22 H11 109.5 . . ?
H9 C22 H11 109.5 . . ?
H10 C22 H11 109.5 . . ?
C19 C23 H12 109.5 . . ?
C19 C23 H13 109.5 . . ?
H12 C23 H13 109.5 . . ?
C19 C23 H14 109.5 . . ?
H12 C23 H14 109.5 . . ?
H13 C23 H14 109.5 . . ?
C21 C24 H15 109.5 . . ?
C21 C24 H16 109.5 . . ?
H15 C24 H16 109.5 . . ?
C21 C24 H17 109.5 . . ?
H15 C24 H17 109.5 . . ?
H16 C24 H17 109.5 . . ?
C26 C25 C38 119.6(4) . . ?
C26 C25 C12 121.2(4) . . ?
C38 C25 C12 119.0(4) . . ?
C25 C26 C31 120.0(4) . . ?
C25 C26 C27 122.9(4) . . ?
C31 C26 C27 117.1(4) . . ?
C28 C27 C26 121.5(4) . . ?
C28 C27 H18 119.2 . . ?
C26 C27 H18 119.2 . . ?
C27 C28 C29 120.8(5) . . ?
C27 C28 H19 119.6 . . ?
C29 C28 H19 119.6 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H20 120.3 . . ?
C28 C29 H20 120.3 . . ?
C29 C30 C31 121.5(5) . . ?
C29 C30 H21 119.3 . . ?
C31 C30 H21 119.3 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 C26 119.5(5) . . ?
C30 C31 C26 119.3(4) . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H22 119.4 . . ?
C31 C32 H22 119.4 . . ?
C32 C33 C38 120.4(4) . . ?
C32 C33 C34 121.2(5) . . ?
C38 C33 C34 118.3(5) . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H23 119.4 . . ?
C33 C34 H23 119.4 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H24 119.9 . . ?
C36 C35 H24 119.9 . . ?
C37 C36 C35 121.2(5) . . ?
C37 C36 H25 119.4 . . ?
C35 C36 H25 119.4 . . ?
C36 C37 C38 120.9(5) . . ?
C36 C37 H26 119.6 . . ?
C38 C37 H26 119.6 . . ?
C37 C38 C25 122.8(4) . . ?
C37 C38 C33 118.1(4) . . ?
C25 C38 C33 119.0(4) . . ?
C40 C39 H34 109.5 . . ?
C40 C39 H35 109.5 . . ?
H34 C39 H35 109.5 . . ?
C40 C39 H36 109.5 . . ?
H34 C39 H36 109.5 . . ?
H35 C39 H36 109.5 . . ?
O1 C40 C39 103.3(9) . . ?
O1 C40 H30 111.1 . . ?
C39 C40 H30 111.1 . . ?
O1 C40 H31 111.1 . . ?
C39 C40 H31 111.1 . . ?
H30 C40 H31 109.1 . . ?
C40 O1 C41 102.5(8) . . ?
O1 C41 C42 106.0(8) . . ?
O1 C41 H32 110.5 . . ?
C42 C41 H32 110.5 . . ?
O1 C41 H33 110.5 . . ?
C42 C41 H33 110.5 . . ?
H32 C41 H33 108.7 . . ?
C41 C42 H37 109.5 . . ?
C41 C42 H38 109.5 . . ?
H37 C42 H38 109.5 . . ?
C41 C42 H39 109.5 . . ?
H37 C42 H39 109.5 . . ?
H38 C42 H39 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
C1 C1 C2 C3 -0.4(6) 3_666 . . . ?
C15 C1 C2 C3 179.3(6) 3_666 . . . ?
C1 C1 C2 C16 178.2(5) 3_666 . . . ?
C15 C1 C2 C16 -2.2(9) 3_666 . . . ?
C1 C2 C3 C4 179.4(5) . . . . ?
C16 C2 C3 C4 0.9(8) . . . . ?
C1 C2 C3 C15 0.8(5) . . . . ?
C16 C2 C3 C15 -177.6(4) . . . . ?
C2 C3 C4 C5 -179.7(5) . . . . ?
C15 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C13 2.0(7) . . . . ?
C3 C4 C5 C6 177.6(4) . . . . ?
C4 C5 C6 C7 4.0(9) . . . . ?
C13 C5 C6 C7 -180.0(5) . . . . ?
C4 C5 C6 C11 -175.6(5) . . . . ?
C13 C5 C6 C11 0.5(5) . . . . ?
C11 C6 C7 C8 0.3(7) . . . . ?
C5 C6 C7 C8 -179.2(5) . . . . ?
C6 C7 C8 C9 -2.2(7) . . . . ?
C7 C8 C9 C10 2.2(8) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C9 C10 C11 C6 -1.7(7) . . . . ?
C9 C10 C11 C12 179.7(5) . . . . ?
C7 C6 C11 C10 1.7(7) . . . . ?
C5 C6 C11 C10 -178.7(4) . . . . ?
C7 C6 C11 C12 -179.5(4) . . . . ?
C5 C6 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 178.0(5) . . . . ?
C6 C11 C12 C13 -0.7(5) . . . . ?
C10 C11 C12 C25 -7.4(8) . . . . ?
C6 C11 C12 C25 173.9(4) . . . . ?
C11 C12 C13 C14 177.5(4) . . . . ?
C25 C12 C13 C14 2.8(7) . . . . ?
C11 C12 C13 C5 1.0(5) . . . . ?
C25 C12 C13 C5 -173.7(4) . . . . ?
C4 C5 C13 C12 175.6(4) . . . . ?
C6 C5 C13 C12 -1.0(5) . . . . ?
C4 C5 C13 C14 -1.2(7) . . . . ?
C6 C5 C13 C14 -177.8(4) . . . . ?
C12 C13 C14 C15 -176.5(4) . . . . ?
C5 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C3 1.1(7) . . . . ?
C13 C14 C15 C1 -179.7(4) . . . 3_666 ?
C4 C3 C15 C14 -0.3(7) . . . . ?
C2 C3 C15 C14 178.4(4) . . . . ?
C4 C3 C15 C1 -179.7(4) . . . 3_666 ?
C2 C3 C15 C1 -1.0(5) . . . 3_666 ?
C1 C2 C16 C21 -66.7(6) . . . . ?
C3 C2 C16 C21 111.5(5) . . . . ?
C1 C2 C16 C17 112.7(5) . . . . ?
C3 C2 C16 C17 -69.0(6) . . . . ?
C21 C16 C17 C18 -0.2(7) . . . . ?
C2 C16 C17 C18 -179.6(4) . . . . ?
C21 C16 C17 C22 177.1(4) . . . . ?
C2 C16 C17 C22 -2.3(7) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C22 C17 C18 C19 -177.0(4) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C17 C18 C19 C23 177.6(4) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C23 C19 C20 C21 -178.4(4) . . . . ?
C17 C16 C21 C20 -0.6(7) . . . . ?
C2 C16 C21 C20 178.9(4) . . . . ?
C17 C16 C21 C24 -179.0(4) . . . . ?
C2 C16 C21 C24 0.5(7) . . . . ?
C19 C20 C21 C16 1.2(7) . . . . ?
C19 C20 C21 C24 179.6(4) . . . . ?
C13 C12 C25 C26 -57.5(6) . . . . ?
C11 C12 C25 C26 128.9(5) . . . . ?
C13 C12 C25 C38 116.3(5) . . . . ?
C11 C12 C25 C38 -57.3(6) . . . . ?
C38 C25 C26 C31 -2.6(7) . . . . ?
C12 C25 C26 C31 171.2(4) . . . . ?
C38 C25 C26 C27 175.7(4) . . . . ?
C12 C25 C26 C27 -10.5(7) . . . . ?
C25 C26 C27 C28 176.5(4) . . . . ?
C31 C26 C27 C28 -5.1(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 C30 3.0(7) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C29 C30 C31 C32 176.8(5) . . . . ?
C29 C30 C31 C26 -4.5(7) . . . . ?
C25 C26 C31 C32 4.3(7) . . . . ?
C27 C26 C31 C32 -174.1(4) . . . . ?
C25 C26 C31 C30 -174.4(4) . . . . ?
C27 C26 C31 C30 7.2(6) . . . . ?
C30 C31 C32 C33 176.4(4) . . . . ?
C26 C31 C32 C33 -2.2(7) . . . . ?
C31 C32 C33 C38 -1.6(7) . . . . ?
C31 C32 C33 C34 -178.3(5) . . . . ?
C32 C33 C34 C35 177.2(5) . . . . ?
C38 C33 C34 C35 0.4(7) . . . . ?
C33 C34 C35 C36 -2.8(8) . . . . ?
C34 C35 C36 C37 2.1(8) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C36 C37 C38 C25 179.2(5) . . . . ?
C36 C37 C38 C33 -3.4(7) . . . . ?
C26 C25 C38 C37 176.2(4) . . . . ?
C12 C25 C38 C37 2.3(7) . . . . ?
C26 C25 C38 C33 -1.2(7) . . . . ?
C12 C25 C38 C33 -175.1(4) . . . . ?
C32 C33 C38 C37 -174.2(4) . . . . ?
C34 C33 C38 C37 2.7(7) . . . . ?
C32 C33 C38 C25 3.3(7) . . . . ?
C34 C33 C38 C25 -179.8(4) . . . . ?
C39 C40 O1 C41 -177.3(7) . . . . ?
C40 O1 C41 C42 -172.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.105
