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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1522674'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 O8'
_chemical_formula_weight         564.56

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           ?
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.4605(8)
_cell_length_b                   20.3913(13)
_cell_length_c                   14.1238(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.144(2)
_cell_angle_gamma                90.00
_cell_volume                     2945.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9646
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(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  ?
_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            13829
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6223
_reflns_number_gt                3453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.1151P)²+0.9032P] 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         6223
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.2300
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.024
_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 0.2913(3) -0.03951(13) 0.52638(18) 0.0256(6) Uani 1 1 d . . .
C2 C 0.2350(3) 0.01705(13) 0.54746(18) 0.0256(6) Uani 1 1 d . . .
C3 C 0.3528(3) -0.08632(13) 0.60411(19) 0.0274(6) Uani 1 1 d . . .
C4 C 0.4357(3) -0.06482(14) 0.68926(19) 0.0289(7) Uani 1 1 d . . .
H1 H 0.4630 -0.0203 0.6946 0.035 Uiso 1 1 calc R . .
C5 C 0.4788(3) -0.10712(14) 0.7659(2) 0.0306(7) Uani 1 1 d . . .
H2 H 0.5352 -0.0919 0.8234 0.037 Uiso 1 1 calc R . .
C6 C 0.4388(3) -0.17162(14) 0.7577(2) 0.0323(7) Uani 1 1 d . . .
C7 C 0.3636(4) -0.19569(14) 0.6732(2) 0.0357(8) Uani 1 1 d . . .
H3 H 0.3403 -0.2408 0.6677 0.043 Uiso 1 1 calc R . .
C8 C 0.3221(3) -0.15325(13) 0.5962(2) 0.0307(7) Uani 1 1 d . . .
H4 H 0.2721 -0.1698 0.5370 0.037 Uiso 1 1 calc R . .
O1 O 0.4655(3) -0.21144(11) 0.84027(15) 0.0423(6) Uani 1 1 d . . .
C9 C 0.5876(4) -0.23636(15) 0.8686(2) 0.0386(8) Uani 1 1 d . . .
C10 C 0.6052(5) -0.26604(18) 0.9673(2) 0.0512(11) Uani 1 1 d . . .
H5 H 0.6804 -0.2958 0.9782 0.077 Uiso 1 1 calc R . .
H6 H 0.5263 -0.2906 0.9723 0.077 Uiso 1 1 calc R . .
H7 H 0.6202 -0.2312 1.0162 0.077 Uiso 1 1 calc R . .
O2 O 0.6670(3) -0.23352(14) 0.8207(2) 0.0609(8) Uani 1 1 d . . .
C11 C 0.2936(3) -0.06028(13) 0.42535(19) 0.0268(6) Uani 1 1 d . . .
C12 C 0.4080(3) -0.08594(14) 0.4047(2) 0.0332(7) Uani 1 1 d . . .
H8 H 0.4833 -0.0903 0.4552 0.040 Uiso 1 1 calc R . .
C13 C 0.4139(4) -0.10533(14) 0.3115(2) 0.0335(7) Uani 1 1 d . . .
H9 H 0.4927 -0.1225 0.2981 0.040 Uiso 1 1 calc R . .
C14 C 0.3043(3) -0.09937(14) 0.23892(19) 0.0304(7) Uani 1 1 d . . .
C15 C 0.1884(3) -0.07576(14) 0.2570(2) 0.0334(7) Uani 1 1 d . . .
H10 H 0.1126 -0.0729 0.2065 0.040 Uiso 1 1 calc R . .
C16 C 0.1845(3) -0.05629(13) 0.35004(19) 0.0290(7) Uani 1 1 d . . .
H11 H 0.1050 -0.0397 0.3629 0.035 Uiso 1 1 calc R . .
O3 O 0.3106(3) -0.12079(11) 0.14521(15) 0.0430(6) Uani 1 1 d . . .
C17 C 0.3449(5) -0.0754(2) 0.0862(3) 0.0565(12) Uani 1 1 d . . .
C18 C 0.3552(5) -0.1031(2) -0.0091(2) 0.0658(13) Uani 1 1 d . . .
H12 H 0.3687 -0.0674 -0.0525 0.099 Uiso 1 1 calc R . .
H13 H 0.2745 -0.1265 -0.0373 0.099 Uiso 1 1 calc R . .
H14 H 0.4293 -0.1335 -0.0004 0.099 Uiso 1 1 calc R . .
O4 O 0.3663(6) -0.02033(17) 0.1120(3) 0.124(2) Uani 1 1 d . . .
C19 C 0.1904(3) 0.06974(13) 0.47478(18) 0.0249(6) Uani 1 1 d . . .
C20 C 0.2634(3) 0.08909(13) 0.40773(18) 0.0256(6) Uani 1 1 d . . .
H15 H 0.3432 0.0671 0.4065 0.031 Uiso 1 1 calc R . .
C21 C 0.2226(3) 0.13945(13) 0.34306(19) 0.0294(7) Uani 1 1 d . . .
H16 H 0.2735 0.1518 0.2976 0.035 Uiso 1 1 calc R . .
C22 C 0.1080(4) 0.17138(13) 0.34503(19) 0.0318(7) Uani 1 1 d . . .
C23 C 0.0333(3) 0.15481(14) 0.4106(2) 0.0334(7) Uani 1 1 d . . .
H17 H -0.0456 0.1776 0.4115 0.040 Uiso 1 1 calc R . .
C24 C 0.0750(3) 0.10415(13) 0.4755(2) 0.0299(7) Uani 1 1 d . . .
H18 H 0.0241 0.0927 0.5213 0.036 Uiso 1 1 calc R . .
O5 O 0.0705(3) 0.22428(10) 0.28161(15) 0.0390(6) Uani 1 1 d . . .
C25 C -0.0287(4) 0.21356(16) 0.2054(2) 0.0408(9) Uani 1 1 d . . .
C26 C -0.0585(6) 0.27259(19) 0.1434(3) 0.0723(15) Uani 1 1 d . . .
H19 H 0.0210 0.2872 0.1232 0.108 Uiso 1 1 calc R . .
H20 H -0.0904 0.3076 0.1799 0.108 Uiso 1 1 calc R . .
H21 H -0.1258 0.2619 0.0859 0.108 Uiso 1 1 calc R . .
O6 O -0.0844(3) 0.16235(13) 0.19122(17) 0.0597(9) Uani 1 1 d . . .
C27 C 0.2118(3) 0.03146(13) 0.64611(18) 0.0265(6) Uani 1 1 d . . .
C28 C 0.2325(3) 0.09372(14) 0.6873(2) 0.0313(7) Uani 1 1 d . . .
H22 H 0.2641 0.1276 0.6522 0.038 Uiso 1 1 calc R . .
C29 C 0.2082(3) 0.10772(14) 0.7779(2) 0.0329(7) Uani 1 1 d . . .
H23 H 0.2241 0.1503 0.8050 0.039 Uiso 1 1 calc R . .
C30 C 0.1602(4) 0.05820(16) 0.8281(2) 0.0352(8) Uani 1 1 d . . .
C31 C 0.1359(3) -0.00331(15) 0.7891(2) 0.0338(7) Uani 1 1 d . . .
H24 H 0.1022 -0.0365 0.8242 0.041 Uiso 1 1 calc R . .
C32 C 0.1604(3) -0.01688(14) 0.6990(2) 0.0283(7) Uani 1 1 d . . .
H25 H 0.1424 -0.0594 0.6721 0.034 Uiso 1 1 calc R . .
O7 O 0.1208(3) 0.06875(13) 0.91578(15) 0.0482(7) Uani 1 1 d . . .
C33 C 0.2015(5) 0.09632(18) 0.9916(2) 0.0484(9) Uani 1 1 d . . .
C34 C 0.1422(6) 0.0999(2) 1.0777(3) 0.0719(14) Uani 1 1 d . . .
H26 H 0.1590 0.0590 1.1145 0.108 Uiso 1 1 calc R . .
H27 H 0.0476 0.1066 1.0570 0.108 Uiso 1 1 calc R . .
H28 H 0.1806 0.1367 1.1187 0.108 Uiso 1 1 calc R . .
O8 O 0.3105(3) 0.11529(14) 0.98806(17) 0.0587(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.357(4) . ?
C1 C11 1.493(4) . ?
C1 C3 1.494(4) . ?
C2 C19 1.491(4) . ?
C2 C27 1.493(4) . ?
C3 C4 1.397(4) . ?
C3 C8 1.401(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.378(4) . ?
C6 C7 1.375(4) . ?
C6 O1 1.400(3) . ?
C7 C8 1.387(4) . ?
O1 C9 1.354(4) . ?
C9 O2 1.178(5) . ?
C9 C10 1.495(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.392(5) . ?
C12 C13 1.388(4) . ?
C13 C14 1.373(4) . ?
C14 C15 1.378(5) . ?
C14 O3 1.409(3) . ?
C15 C16 1.381(4) . ?
O3 C17 1.343(5) . ?
C17 O4 1.188(5) . ?
C17 C18 1.484(5) . ?
C19 C20 1.393(4) . ?
C19 C24 1.398(5) . ?
C20 C21 1.381(4) . ?
C21 C22 1.370(5) . ?
C22 C23 1.373(5) . ?
C22 O5 1.404(3) . ?
C23 C24 1.389(4) . ?
O5 C25 1.346(4) . ?
C25 O6 1.192(4) . ?
C25 C26 1.483(5) . ?
C27 C28 1.394(4) . ?
C27 C32 1.409(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.388(5) . ?
C30 C31 1.372(4) . ?
C30 O7 1.401(4) . ?
C31 C32 1.379(4) . ?
O7 C33 1.340(4) . ?
C33 O8 1.215(5) . ?
C33 C34 1.479(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C11 123.1(2) . . ?
C2 C1 C3 121.4(2) . . ?
C11 C1 C3 115.5(2) . . ?
C1 C2 C19 123.3(2) . . ?
C1 C2 C27 122.4(2) . . ?
C19 C2 C27 114.3(2) . . ?
C4 C3 C8 117.7(2) . . ?
C4 C3 C1 121.7(2) . . ?
C8 C3 C1 120.5(2) . . ?
C5 C4 C3 121.3(3) . . ?
C6 C5 C4 119.1(3) . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 O1 119.6(3) . . ?
C5 C6 O1 118.7(3) . . ?
C6 C7 C8 119.1(3) . . ?
C7 C8 C3 121.1(3) . . ?
C9 O1 C6 118.3(3) . . ?
O2 C9 O1 123.2(3) . . ?
O2 C9 C10 126.3(4) . . ?
O1 C9 C10 110.5(3) . . ?
C16 C11 C12 117.7(3) . . ?
C16 C11 C1 122.6(3) . . ?
C12 C11 C1 119.6(3) . . ?
C13 C12 C11 121.2(3) . . ?
C14 C13 C12 119.1(3) . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 O3 118.5(3) . . ?
C15 C14 O3 120.0(3) . . ?
C14 C15 C16 118.7(3) . . ?
C15 C16 C11 121.9(3) . . ?
C17 O3 C14 116.2(3) . . ?
O4 C17 O3 121.3(3) . . ?
O4 C17 C18 126.3(4) . . ?
O3 C17 C18 112.4(4) . . ?
C20 C19 C24 117.4(2) . . ?
C20 C19 C2 122.4(3) . . ?
C24 C19 C2 120.1(3) . . ?
C21 C20 C19 121.5(3) . . ?
C22 C21 C20 119.4(3) . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 O5 118.7(3) . . ?
C23 C22 O5 119.8(3) . . ?
C22 C23 C24 118.9(3) . . ?
C23 C24 C19 121.3(3) . . ?
C25 O5 C22 116.8(2) . . ?
O6 C25 O5 122.9(3) . . ?
O6 C25 C26 125.3(3) . . ?
O5 C25 C26 111.8(3) . . ?
C28 C27 C32 117.3(3) . . ?
C28 C27 C2 121.8(3) . . ?
C32 C27 C2 120.8(2) . . ?
C29 C28 C27 122.1(3) . . ?
C28 C29 C30 118.6(3) . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 O7 115.5(3) . . ?
C29 C30 O7 123.1(3) . . ?
C30 C31 C32 120.0(3) . . ?
C31 C32 C27 121.0(3) . . ?
C33 O7 C30 121.2(3) . . ?
O8 C33 O7 122.7(3) . . ?
O8 C33 C34 125.3(3) . . ?
O7 C33 C34 112.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.921
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.075
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform, methanol'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1522675'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 O4'
_chemical_formula_weight         452.52

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

_symmetry_cell_setting           ?
_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                   9.6317(3)
_cell_length_b                   15.5277(6)
_cell_length_c                   16.0905(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4928(12)
_cell_angle_gamma                90.00
_cell_volume                     2404.19(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9602
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  ?
_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            38180
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         27.46
_reflns_number_total             5479
_reflns_number_gt                4529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.0404P)²+0.9535P] 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         5479
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.98806(15) 0.28706(9) 0.59399(9) 0.0324(3) Uani 1 1 d . . .
C2 C 0.90088(15) 0.22579(9) 0.56213(9) 0.0325(3) Uani 1 1 d . . .
C3 C 1.10811(14) 0.32201(9) 0.54917(9) 0.0308(3) Uani 1 1 d . . .
C4 C 1.20914(15) 0.26958(10) 0.51691(9) 0.0342(3) Uani 1 1 d . . .
H1 H 1.2026 0.2090 0.5241 0.041 Uiso 1 1 calc R . .
C5 C 1.31967(16) 0.30283(10) 0.47437(9) 0.0366(3) Uani 1 1 d . . .
H2 H 1.3877 0.2655 0.4531 0.044 Uiso 1 1 calc R . .
C6 C 1.32949(16) 0.39109(10) 0.46326(9) 0.0366(3) Uani 1 1 d . . .
C7 C 1.23024(17) 0.44514(10) 0.49572(10) 0.0413(4) Uani 1 1 d . . .
H3 H 1.2366 0.5057 0.4881 0.050 Uiso 1 1 calc R . .
C8 C 1.12259(16) 0.41103(10) 0.53897(10) 0.0370(3) Uani 1 1 d . . .
H4 H 1.0570 0.4487 0.5623 0.044 Uiso 1 1 calc R . .
O1 O 1.43217(13) 0.43137(8) 0.42160(7) 0.0517(3) Uani 1 1 d . . .
C9 C 1.5429(2) 0.37994(14) 0.39440(13) 0.0611(5) Uani 1 1 d . . .
H5 H 1.5923 0.3539 0.4427 0.092 Uiso 1 1 calc R . .
H6 H 1.6073 0.4159 0.3641 0.092 Uiso 1 1 calc R . .
H7 H 1.5058 0.3344 0.3576 0.092 Uiso 1 1 calc R . .
C10 C 0.97192(14) 0.32405(9) 0.67884(9) 0.0316(3) Uani 1 1 d . . .
C11 C 1.08179(15) 0.31884(10) 0.73812(9) 0.0335(3) Uani 1 1 d . . .
H8 H 1.1675 0.2944 0.7230 0.040 Uiso 1 1 calc R . .
C12 C 1.06840(15) 0.34852(10) 0.81829(9) 0.0350(3) Uani 1 1 d . . .
H9 H 1.1440 0.3436 0.8580 0.042 Uiso 1 1 calc R . .
C13 C 0.94416(15) 0.38556(9) 0.84083(9) 0.0331(3) Uani 1 1 d . . .
C14 C 0.83455(15) 0.39365(10) 0.78235(10) 0.0362(3) Uani 1 1 d . . .
H10 H 0.7498 0.4197 0.7970 0.043 Uiso 1 1 calc R . .
C15 C 0.85049(15) 0.36317(10) 0.70208(10) 0.0368(3) Uani 1 1 d . . .
H11 H 0.7758 0.3694 0.6620 0.044 Uiso 1 1 calc R . .
O2 O 0.94127(12) 0.41269(8) 0.92172(7) 0.0460(3) Uani 1 1 d . . .
C16 C 0.81818(18) 0.45441(11) 0.94662(10) 0.0453(4) Uani 1 1 d . . .
H12 H 0.7985 0.5041 0.9105 0.068 Uiso 1 1 calc R . .
H13 H 0.8312 0.4739 1.0044 0.068 Uiso 1 1 calc R . .
H14 H 0.7401 0.4139 0.9422 0.068 Uiso 1 1 calc R . .
C17 C 0.91178(14) 0.18971(9) 0.47652(8) 0.0302(3) Uani 1 1 d . . .
C18 C 0.91043(15) 0.10029(9) 0.46566(9) 0.0318(3) Uani 1 1 d . . .
H15 H 0.8988 0.0643 0.5126 0.038 Uiso 1 1 calc R . .
C19 C 0.92554(15) 0.06292(10) 0.38882(9) 0.0338(3) Uani 1 1 d . . .
H16 H 0.9257 0.0020 0.3835 0.041 Uiso 1 1 calc R . .
C20 C 0.94063(14) 0.11460(10) 0.31901(8) 0.0314(3) Uani 1 1 d . . .
C21 C 0.93950(15) 0.20324(10) 0.32754(9) 0.0328(3) Uani 1 1 d . . .
H17 H 0.9484 0.2390 0.2801 0.039 Uiso 1 1 calc R . .
C22 C 0.92530(15) 0.24010(10) 0.40565(9) 0.0336(3) Uani 1 1 d . . .
H18 H 0.9248 0.3011 0.4107 0.040 Uiso 1 1 calc R . .
O3 O 0.95628(12) 0.07122(7) 0.24584(6) 0.0417(3) Uani 1 1 d . . .
C23 C 0.96688(17) 0.12141(12) 0.17221(9) 0.0436(4) Uani 1 1 d . . .
H19 H 0.8789 0.1516 0.1602 0.065 Uiso 1 1 calc R . .
H20 H 0.9870 0.0836 0.1255 0.065 Uiso 1 1 calc R . .
H21 H 1.0420 0.1636 0.1803 0.065 Uiso 1 1 calc R . .
C24 C 0.78872(15) 0.18720(9) 0.61180(9) 0.0316(3) Uani 1 1 d . . .
C25 C 0.65236(16) 0.18429(10) 0.58007(10) 0.0363(3) Uani 1 1 d . . .
H22 H 0.6314 0.2056 0.5256 0.044 Uiso 1 1 calc R . .
C26 C 0.54552(17) 0.15088(10) 0.62614(11) 0.0425(4) Uani 1 1 d . . .
H23 H 0.4527 0.1505 0.6035 0.051 Uiso 1 1 calc R . .
C27 C 0.57538(18) 0.11839(10) 0.70490(10) 0.0418(4) Uani 1 1 d . . .
C28 C 0.71138(19) 0.11863(11) 0.73692(10) 0.0451(4) Uani 1 1 d . . .
H24 H 0.7325 0.0956 0.7907 0.054 Uiso 1 1 calc R . .
C29 C 0.81611(17) 0.15215(11) 0.69095(9) 0.0403(4) Uani 1 1 d . . .
H25 H 0.9089 0.1515 0.7135 0.048 Uiso 1 1 calc R . .
O4 O 0.47887(14) 0.08435(9) 0.75641(8) 0.0600(4) Uani 1 1 d . . .
C30 C 0.3435(2) 0.06981(14) 0.72263(16) 0.0708(6) Uani 1 1 d . . .
H26 H 0.2984 0.1252 0.7102 0.106 Uiso 1 1 calc R . .
H27 H 0.2897 0.0380 0.7628 0.106 Uiso 1 1 calc R . .
H28 H 0.3484 0.0362 0.6713 0.106 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 C2 1.355(2) . ?
C1 C3 1.491(2) . ?
C1 C10 1.496(2) . ?
C2 C17 1.4950(19) . ?
C2 C24 1.497(2) . ?
C3 C4 1.387(2) . ?
C3 C8 1.400(2) . ?
C4 C5 1.390(2) . ?
C5 C6 1.386(2) . ?
C6 O1 1.3699(18) . ?
C6 C7 1.391(2) . ?
C7 C8 1.379(2) . ?
O1 C9 1.417(2) . ?
C10 C15 1.384(2) . ?
C10 C11 1.396(2) . ?
C11 C12 1.381(2) . ?
C12 C13 1.390(2) . ?
C13 O2 1.3695(17) . ?
C13 C14 1.389(2) . ?
C14 C15 1.390(2) . ?
O2 C16 1.4238(19) . ?
C17 C22 1.394(2) . ?
C17 C18 1.399(2) . ?
C18 C19 1.379(2) . ?
C19 C20 1.393(2) . ?
C20 O3 1.3705(17) . ?
C20 C21 1.383(2) . ?
C21 C22 1.393(2) . ?
O3 C23 1.4255(18) . ?
C24 C25 1.389(2) . ?
C24 C29 1.400(2) . ?
C25 C26 1.394(2) . ?
C26 C27 1.383(2) . ?
C27 O4 1.3775(19) . ?
C27 C28 1.387(2) . ?
C28 C29 1.379(2) . ?
O4 C30 1.408(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 123.60(13) . . ?
C2 C1 C10 121.86(13) . . ?
C3 C1 C10 114.54(12) . . ?
C1 C2 C17 123.00(13) . . ?
C1 C2 C24 121.94(13) . . ?
C17 C2 C24 115.04(12) . . ?
C4 C3 C8 117.43(13) . . ?
C4 C3 C1 122.61(13) . . ?
C8 C3 C1 119.96(13) . . ?
C3 C4 C5 122.09(14) . . ?
C6 C5 C4 119.27(14) . . ?
O1 C6 C5 124.71(15) . . ?
O1 C6 C7 115.52(14) . . ?
C5 C6 C7 119.77(14) . . ?
C8 C7 C6 120.11(15) . . ?
C7 C8 C3 121.29(14) . . ?
C6 O1 C9 117.58(14) . . ?
C15 C10 C11 117.74(13) . . ?
C15 C10 C1 122.54(13) . . ?
C11 C10 C1 119.72(13) . . ?
C12 C11 C10 121.33(13) . . ?
C11 C12 C13 119.89(14) . . ?
O2 C13 C14 124.73(13) . . ?
O2 C13 C12 115.38(13) . . ?
C14 C13 C12 119.88(13) . . ?
C13 C14 C15 119.15(13) . . ?
C10 C15 C14 121.95(14) . . ?
C13 O2 C16 117.32(12) . . ?
C22 C17 C18 117.10(13) . . ?
C22 C17 C2 123.80(13) . . ?
C18 C17 C2 119.09(12) . . ?
C19 C18 C17 121.91(13) . . ?
C18 C19 C20 119.95(14) . . ?
O3 C20 C21 125.16(13) . . ?
O3 C20 C19 115.39(13) . . ?
C21 C20 C19 119.45(13) . . ?
C20 C21 C22 119.98(13) . . ?
C21 C22 C17 121.59(14) . . ?
C20 O3 C23 117.38(12) . . ?
C25 C24 C29 117.36(14) . . ?
C25 C24 C2 120.65(13) . . ?
C29 C24 C2 121.99(13) . . ?
C24 C25 C26 121.65(15) . . ?
C27 C26 C25 119.61(15) . . ?
O4 C27 C26 124.93(16) . . ?
O4 C27 C28 115.39(16) . . ?
C26 C27 C28 119.68(15) . . ?
C29 C28 C27 120.21(16) . . ?
C28 C29 C24 121.45(15) . . ?
C27 O4 C30 117.82(16) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.035
_exptl_crystal_preparation       ', Luminescent'
