# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Zhiping Li'
_publ_contact_author_email       ZHIPINGLI@RUC.EDU.CN

_publ_section_title              
;
Iron-catalyzed cross-aldol reactions of ortho-diketones
and methyl ketones
;
loop_
_publ_author_name
'Zhiping Li'
'Haijun Li'
'Wenjuan Li'

# Attachment 'lzpa1.cif'

data_lzpa
_database_code_depnum_ccdc_archive 'CCDC 714817'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H7 Cl3 O3'
_chemical_formula_weight         329.55

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   4.1248(8)
_cell_length_b                   18.813(4)
_cell_length_c                   19.845(4)
_cell_angle_alpha                62.21(3)
_cell_angle_beta                 89.89(3)
_cell_angle_gamma                89.83(3)
_cell_volume                     1362.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12452
_cell_measurement_theta_min      1.16
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_process_details   
;
HIGASHI, T. (1995). Abscor-Empirical
Absorption Correction based on Fourier
Series Approximation.
Rigaku Corporation,Tokyo,Japan.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       \W
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12452
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6165
_reflns_number_gt                2803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_cell_refinement       Rapid-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6165
_refine_ls_number_parameters     369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.3334(6) 0.06744(15) 0.05700(15) 0.0415(7) Uani 1 1 d . . .
C2 C 0.2784(6) -0.01752(15) 0.09548(16) 0.0489(7) Uani 1 1 d . . .
H2 H 0.2256 -0.0396 0.0637 0.059 Uiso 1 1 calc R . .
C3 C 0.2903(6) -0.07006(14) 0.16929(17) 0.0442(7) Uani 1 1 d . . .
C4 C 0.3688(6) -0.05638(14) 0.23285(14) 0.0412(7) Uani 1 1 d . . .
C5 C 0.5182(6) 0.01015(15) 0.22783(14) 0.0375(6) Uani 1 1 d . . .
C6 C 0.6445(6) 0.08155(14) 0.15852(14) 0.0344(6) Uani 1 1 d . . .
C7 C 0.4801(6) 0.11430(13) 0.08512(14) 0.0345(6) Uani 1 1 d . . .
C8 C 0.4949(6) 0.20259(15) 0.03488(16) 0.0454(7) Uani 1 1 d . . .
C9 C 0.5512(6) 0.26234(14) 0.06211(15) 0.0375(6) Uani 1 1 d . . .
C10 C 0.4384(6) 0.25239(15) 0.13149(16) 0.0442(7) Uani 1 1 d . . .
H10 H 0.3406 0.2045 0.1657 0.053 Uiso 1 1 calc R . .
C11 C 0.4736(6) 0.31541(18) 0.14937(18) 0.0562(8) Uani 1 1 d . . .
H11 H 0.3977 0.3096 0.1958 0.067 Uiso 1 1 calc R . .
C12 C 0.6202(7) 0.38632(19) 0.0987(2) 0.0668(9) Uani 1 1 d . . .
H12 H 0.6423 0.4280 0.1112 0.080 Uiso 1 1 calc R . .
C13 C 0.7324(7) 0.39538(17) 0.0307(2) 0.0648(9) Uani 1 1 d . . .
H13 H 0.8333 0.4430 -0.0030 0.078 Uiso 1 1 calc R . .
C14 C 0.6967(6) 0.33380(15) 0.01148(16) 0.0519(8) Uani 1 1 d . . .
H14 H 0.7704 0.3405 -0.0354 0.062 Uiso 1 1 calc R . .
C15 C 0.1652(6) 0.56750(15) 0.55700(15) 0.0433(7) Uani 1 1 d . . .
C16 C 0.2238(6) 0.48232(15) 0.59562(16) 0.0494(7) Uani 1 1 d . . .
H16 H 0.2803 0.4601 0.5641 0.059 Uiso 1 1 calc R . .
C17 C 0.2097(6) 0.43016(14) 0.66970(16) 0.0443(7) Uani 1 1 d . . .
C18 C 0.1306(6) 0.44408(14) 0.73301(14) 0.0394(6) Uani 1 1 d . . .
C19 C -0.0165(6) 0.51048(15) 0.72724(14) 0.0366(6) Uani 1 1 d . . .
C20 C -0.1454(6) 0.58167(14) 0.65827(14) 0.0348(6) Uani 1 1 d . . .
C21 C 0.0217(6) 0.61433(13) 0.58482(14) 0.0345(6) Uani 1 1 d . . .
C22 C 0.0043(6) 0.70230(15) 0.53498(16) 0.0453(7) Uani 1 1 d . . .
C23 C -0.0502(6) 0.76194(13) 0.56226(15) 0.0390(6) Uani 1 1 d . . .
C24 C 0.0618(6) 0.75290(15) 0.63144(16) 0.0423(7) Uani 1 1 d . . .
H24 H 0.1600 0.7050 0.6656 0.051 Uiso 1 1 calc R . .
C25 C 0.0282(7) 0.81453(18) 0.64988(18) 0.0553(8) Uani 1 1 d . . .
H25 H 0.1046 0.8084 0.6963 0.066 Uiso 1 1 calc R . .
C26 C -0.1203(7) 0.88601(18) 0.5989(2) 0.0642(9) Uani 1 1 d . . .
H26 H -0.1439 0.9276 0.6115 0.077 Uiso 1 1 calc R . .
C27 C -0.2309(7) 0.89537(17) 0.5307(2) 0.0665(9) Uani 1 1 d . . .
H27 H -0.3296 0.9434 0.4970 0.080 Uiso 1 1 calc R . .
C28 C -0.1977(6) 0.83419(15) 0.51129(16) 0.0515(8) Uani 1 1 d . . .
H28 H -0.2731 0.8410 0.4645 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.1931(2) -0.16810(4) 0.19076(5) 0.0909(3) Uani 1 1 d . . .
Cl2 Cl 0.26432(19) -0.13142(5) 0.32199(4) 0.0701(2) Uani 1 1 d . . .
Cl3 Cl 0.60071(19) 0.01778(5) 0.30876(4) 0.0671(2) Uani 1 1 d . . .
Cl4 Cl 0.3074(2) 0.33208(4) 0.69070(5) 0.0910(3) Uani 1 1 d . . .
Cl5 Cl 0.2355(2) 0.36858(5) 0.82204(4) 0.0704(2) Uani 1 1 d . . .
Cl6 Cl -0.1009(2) 0.51776(5) 0.80869(4) 0.0677(2) Uani 1 1 d . . .
H1 H 0.302(9) 0.158(3) -0.034(2) 0.138(15) Uiso 1 1 d . . .
H4 H 0.194(8) 0.6539(13) 0.464(2) 0.129(14) Uiso 1 1 d D . .
O1 O 0.2309(5) 0.09896(13) -0.01478(12) 0.0687(6) Uani 1 1 d . . .
O2 O 0.4390(6) 0.22841(12) -0.03421(11) 0.0815(7) Uani 1 1 d . . .
O3 O 0.8827(4) 0.11577(10) 0.16616(11) 0.0493(5) Uani 1 1 d . . .
O4 O 0.2701(5) 0.59898(12) 0.48512(11) 0.0680(6) Uani 1 1 d D . .
O5 O 0.0622(6) 0.72845(11) 0.46593(11) 0.0819(7) Uani 1 1 d . . .
O6 O -0.3831(4) 0.61581(10) 0.66639(11) 0.0493(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.062(2) 0.0328(15) 0.0290(15) -0.0137(13) 0.0023(13) -0.0031(12)
C2 0.067(2) 0.0381(17) 0.0470(19) -0.0245(15) -0.0047(14) -0.0022(13)
C3 0.0530(19) 0.0240(14) 0.0503(19) -0.0129(13) -0.0055(14) -0.0033(12)
C4 0.0392(17) 0.0314(15) 0.0376(16) -0.0032(13) 0.0026(12) 0.0007(11)
C5 0.0359(16) 0.0420(15) 0.0316(14) -0.0148(12) -0.0014(11) 0.0060(12)
C6 0.0327(16) 0.0310(14) 0.0402(16) -0.0171(13) 0.0040(12) 0.0047(11)
C7 0.0414(16) 0.0286(14) 0.0301(14) -0.0110(12) 0.0047(12) 0.0005(11)
C8 0.0563(19) 0.0374(16) 0.0386(17) -0.0144(14) 0.0024(13) -0.0008(12)
C9 0.0415(17) 0.0286(14) 0.0405(16) -0.0146(12) -0.0034(12) 0.0001(11)
C10 0.0420(18) 0.0367(16) 0.0516(18) -0.0185(14) 0.0007(13) -0.0010(12)
C11 0.053(2) 0.062(2) 0.068(2) -0.0428(19) -0.0039(16) 0.0089(15)
C12 0.067(2) 0.049(2) 0.099(3) -0.046(2) -0.017(2) 0.0022(16)
C13 0.067(2) 0.0338(18) 0.084(3) -0.0189(18) 0.0022(18) -0.0132(14)
C14 0.059(2) 0.0369(17) 0.0521(19) -0.0145(15) 0.0032(14) -0.0079(13)
C15 0.061(2) 0.0355(16) 0.0319(16) -0.0144(13) -0.0018(13) 0.0038(13)
C16 0.066(2) 0.0383(17) 0.0488(19) -0.0243(15) 0.0033(14) 0.0070(13)
C17 0.0526(19) 0.0264(15) 0.0486(19) -0.0130(14) 0.0029(14) 0.0065(12)
C18 0.0377(16) 0.0335(15) 0.0324(15) -0.0030(12) -0.0015(11) 0.0022(12)
C19 0.0347(16) 0.0399(15) 0.0316(14) -0.0135(12) 0.0031(11) -0.0047(11)
C20 0.0355(17) 0.0298(14) 0.0388(16) -0.0157(12) -0.0033(12) -0.0036(11)
C21 0.0413(16) 0.0273(14) 0.0330(14) -0.0125(12) -0.0054(12) 0.0036(11)
C22 0.0564(19) 0.0394(16) 0.0358(17) -0.0141(14) -0.0002(13) 0.0064(12)
C23 0.0437(17) 0.0245(14) 0.0436(17) -0.0116(12) 0.0062(13) 0.0002(11)
C24 0.0424(17) 0.0342(15) 0.0505(18) -0.0200(14) 0.0025(13) 0.0024(11)
C25 0.055(2) 0.060(2) 0.065(2) -0.0403(18) 0.0072(15) -0.0074(15)
C26 0.064(2) 0.047(2) 0.095(3) -0.044(2) 0.018(2) -0.0039(16)
C27 0.067(2) 0.0382(18) 0.087(3) -0.0228(18) 0.0056(19) 0.0129(14)
C28 0.058(2) 0.0398(18) 0.0483(18) -0.0135(15) -0.0010(14) 0.0076(13)
Cl1 0.1411(9) 0.0302(4) 0.0852(7) -0.0132(5) -0.0261(5) -0.0171(4)
Cl2 0.0838(6) 0.0518(5) 0.0447(5) 0.0028(4) 0.0072(4) -0.0136(4)
Cl3 0.0903(6) 0.0722(6) 0.0395(5) -0.0267(4) -0.0022(4) -0.0051(4)
Cl4 0.1410(9) 0.0317(4) 0.0832(7) -0.0128(4) 0.0281(6) 0.0195(4)
Cl5 0.0846(6) 0.0516(5) 0.0452(5) 0.0023(4) -0.0054(4) 0.0151(4)
Cl6 0.0920(6) 0.0729(5) 0.0390(4) -0.0267(4) 0.0037(4) 0.0070(4)
O1 0.127(2) 0.0429(13) 0.0359(13) -0.0178(11) -0.0152(11) -0.0072(11)
O2 0.165(2) 0.0378(13) 0.0321(13) -0.0080(11) -0.0138(12) -0.0141(12)
O3 0.0350(12) 0.0441(11) 0.0642(14) -0.0213(10) -0.0041(9) -0.0027(8)
O4 0.126(2) 0.0430(13) 0.0331(12) -0.0161(11) 0.0154(11) 0.0113(12)
O5 0.161(2) 0.0373(13) 0.0353(13) -0.0069(10) 0.0130(12) 0.0165(12)
O6 0.0350(12) 0.0465(11) 0.0633(13) -0.0232(10) 0.0056(9) 0.0054(8)

_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 O1 1.331(3) . ?
C1 C7 1.385(3) . ?
C1 C2 1.433(3) . ?
C2 C3 1.332(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.438(4) . ?
C3 Cl1 1.736(3) . ?
C4 C5 1.358(3) . ?
C4 Cl2 1.726(3) . ?
C5 C6 1.499(3) . ?
C5 Cl3 1.713(3) . ?
C6 O3 1.224(3) . ?
C6 C7 1.458(3) . ?
C7 C8 1.488(3) . ?
C8 O2 1.244(3) . ?
C8 C9 1.476(3) . ?
C9 C10 1.380(3) . ?
C9 C14 1.385(3) . ?
C10 C11 1.395(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O4 1.336(3) . ?
C15 C21 1.372(3) . ?
C15 C16 1.438(3) . ?
C16 C17 1.335(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.435(4) . ?
C17 Cl4 1.738(2) . ?
C18 C19 1.343(3) . ?
C18 Cl5 1.728(2) . ?
C19 C20 1.496(3) . ?
C19 Cl6 1.720(3) . ?
C20 O6 1.222(3) . ?
C20 C21 1.463(3) . ?
C21 C22 1.482(3) . ?
C22 O5 1.244(3) . ?
C22 C23 1.472(3) . ?
C23 C24 1.382(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.375(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
O1 H1 1.03(5) . ?
O2 H1 1.44(5) . ?
O4 H4 0.968(19) . ?

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
O1 C1 C7 121.4(2) . . ?
O1 C1 C2 110.4(2) . . ?
C7 C1 C2 128.1(2) . . ?
C3 C2 C1 130.7(3) . . ?
C3 C2 H2 114.7 . . ?
C1 C2 H2 114.7 . . ?
C2 C3 C4 128.9(2) . . ?
C2 C3 Cl1 114.8(2) . . ?
C4 C3 Cl1 116.2(2) . . ?
C5 C4 C3 125.1(2) . . ?
C5 C4 Cl2 118.3(2) . . ?
C3 C4 Cl2 116.54(19) . . ?
C4 C5 C6 128.9(2) . . ?
C4 C5 Cl3 120.0(2) . . ?
C6 C5 Cl3 111.07(19) . . ?
O3 C6 C7 119.8(2) . . ?
O3 C6 C5 117.7(2) . . ?
C7 C6 C5 122.3(2) . . ?
C1 C7 C6 123.7(2) . . ?
C1 C7 C8 118.1(2) . . ?
C6 C7 C8 118.0(2) . . ?
O2 C8 C9 117.4(2) . . ?
O2 C8 C7 118.1(2) . . ?
C9 C8 C7 124.4(2) . . ?
C10 C9 C14 120.3(2) . . ?
C10 C9 C8 122.6(2) . . ?
C14 C9 C8 116.8(2) . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.0(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O4 C15 C21 121.4(2) . . ?
O4 C15 C16 110.2(2) . . ?
C21 C15 C16 128.5(2) . . ?
C17 C16 C15 130.1(3) . . ?
C17 C16 H16 114.9 . . ?
C15 C16 H16 114.9 . . ?
C16 C17 C18 129.3(2) . . ?
C16 C17 Cl4 114.0(2) . . ?
C18 C17 Cl4 116.6(2) . . ?
C19 C18 C17 124.7(2) . . ?
C19 C18 Cl5 119.2(2) . . ?
C17 C18 Cl5 116.14(19) . . ?
C18 C19 C20 129.6(2) . . ?
C18 C19 Cl6 119.2(2) . . ?
C20 C19 Cl6 111.05(19) . . ?
O6 C20 C21 120.4(2) . . ?
O6 C20 C19 117.7(2) . . ?
C21 C20 C19 121.7(2) . . ?
C15 C21 C20 123.6(2) . . ?
C15 C21 C22 118.6(2) . . ?
C20 C21 C22 117.6(2) . . ?
O5 C22 C23 117.1(2) . . ?
O5 C22 C21 118.1(2) . . ?
C23 C22 C21 124.5(2) . . ?
C24 C23 C28 119.5(2) . . ?
C24 C23 C22 123.6(2) . . ?
C28 C23 C22 116.7(2) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C1 O1 H1 100(2) . . ?
C8 O2 H1 100.4(16) . . ?
C15 O4 H4 102(2) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.062