Supplementary Material (ESI) for Photochemical & Photobiological Sciences
This journal is © The Royal Society of Chemistry and Owner Societies 2005

data_global
_journal_name_full               Photochem.Photobiol.Sci.

_journal_coden_Cambridge         0171

_publ_contact_author_name        'Prof Tong-lng Ho'
_publ_contact_author_address     
;
Department of Chemistry
National Taiwan University
Taipei
106
TAIWAN
;

_publ_contact_author_email       HALL@NTU.EDU.TW

_publ_section_title              
;
Donor-substituted phenyl-pi-chromones:
electrochemiluminescence and intriguing electronic properties
;
loop_
_publ_author_name
'Tong-lng Ho'
'Arumugasamy Elangovan'
'Shu-Wen Yang'

data_ic10593
_database_code_depnum_ccdc_archive 'CCDC 253696'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C20 H16 O3'
_chemical_formula_weight         304.33
_chemical_melting_point          ?
_chemical_compound_source        ?

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.2400(7)
_cell_length_b                   6.3210(4)
_cell_length_c                   36.476(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.915(3)
_cell_angle_gamma                90.00
_cell_volume                     3243.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    14501
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.998

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10293
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1807
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         24.97
_reflns_number_total             5291
_reflns_number_observed          2077
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'COLLECT (Nonius BV)'
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 91 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1000P)^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    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0354(52)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5200
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2998
_refine_ls_R_factor_obs          0.1601
_refine_ls_wR_factor_all         0.3932
_refine_ls_wR_factor_obs         0.3582
_refine_ls_goodness_of_fit_all   1.672
_refine_ls_goodness_of_fit_obs   2.578
_refine_ls_restrained_S_all      1.681
_refine_ls_restrained_S_obs      2.578
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.8400(4) 0.2500(11) 0.0187(2) 0.080(2) Uani 1 d . .
O2 O 0.9105(5) 0.8191(12) 0.0662(2) 0.097(2) Uani 1 d . .
O3 O 0.8686(4) 0.5229(10) 0.29783(15) 0.073(2) Uani 1 d . .
O4 O 0.6636(5) -0.2422(10) 0.0383(2) 0.079(2) Uani 1 d . .
O5 O 0.5819(5) 0.3267(13) 0.0743(2) 0.094(2) Uani 1 d . .
O6 O 0.6272(4) 0.0571(11) 0.3126(2) 0.075(2) Uani 1 d . .
C1 C 0.8458(6) 0.2834(17) 0.0558(2) 0.069(3) Uani 1 d . .
H1A H 0.8353(6) 0.1676(17) 0.0704(2) 0.083 Uiso 1 calc R .
C2 C 0.8656(6) 0.4707(16) 0.0735(2) 0.059(3) Uani 1 d . .
C3 C 0.8878(6) 0.6470(18) 0.0509(3) 0.068(3) Uani 1 d . .
C4 C 0.8846(6) 0.6094(16) 0.0118(2) 0.059(2) Uani 1 d . .
C5 C 0.9048(7) 0.7744(16) -0.0128(3) 0.080(3) Uani 1 d . .
H5A H 0.9199(7) 0.9093(16) -0.0036(3) 0.096 Uiso 1 calc R .
C6 C 0.9019(7) 0.7348(23) -0.0498(3) 0.095(4) Uani 1 d . .
H6A H 0.9187(7) 0.8393(23) -0.0655(3) 0.114 Uiso 1 calc R .
C7 C 0.8733(8) 0.5351(23) -0.0637(3) 0.101(4) Uani 1 d . .
H7A H 0.8670(8) 0.5125(23) -0.0891(3) 0.121 Uiso 1 calc R .
C8 C 0.8539(7) 0.3702(21) -0.0413(3) 0.093(4) Uani 1 d . .
H8A H 0.8388(7) 0.2355(21) -0.0507(3) 0.111 Uiso 1 calc R .
C9 C 0.8585(6) 0.4179(17) -0.0037(2) 0.061(3) Uani 1 d . .
C10 C 0.8682(6) 0.4840(16) 0.1124(3) 0.068(3) Uani 1 d . .
C11 C 0.8683(7) 0.4907(16) 0.1448(3) 0.076(3) Uani 1 d . .
C12 C 0.8698(6) 0.5026(17) 0.1842(2) 0.062(3) Uani 1 d . .
C13 C 0.8245(6) 0.6574(15) 0.2008(2) 0.064(3) Uani 1 d . .
H13A H 0.7926(6) 0.7641(15) 0.1863(2) 0.077 Uiso 1 calc R .
C14 C 0.8252(7) 0.6584(17) 0.2382(3) 0.075(3) Uani 1 d . .
H14A H 0.7918(7) 0.7633(17) 0.2486(3) 0.090 Uiso 1 calc R .
C15 C 0.8736(6) 0.5099(17) 0.2609(2) 0.062(3) Uani 1 d . .
C16 C 0.9201(7) 0.3468(17) 0.2450(2) 0.078(3) Uani 1 d . .
H16A H 0.9525(7) 0.2412(17) 0.2595(2) 0.094 Uiso 1 calc R .
C17 C 0.9165(6) 0.3475(16) 0.2070(2) 0.074(3) Uani 1 d . .
H17A H 0.9467(6) 0.2391(16) 0.1961(2) 0.088 Uiso 1 calc R .
C18 C 0.9246(7) 0.3876(17) 0.3248(2) 0.073(3) Uani 1 d . .
H18A H 0.9872(7) 0.3642(17) 0.3175(2) 0.087 Uiso 1 calc R .
C19 C 0.9362(8) 0.5067(19) 0.3612(2) 0.103(4) Uani 1 d . .
H19A H 0.9684(8) 0.6381(19) 0.3586(2) 0.154 Uiso 1 calc R .
H19B H 0.9729(8) 0.4230(19) 0.3802(2) 0.154 Uiso 1 calc R .
H19C H 0.8748(8) 0.5346(19) 0.3679(2) 0.154 Uiso 1 calc R .
C20 C 0.8734(7) 0.1736(18) 0.3264(3) 0.096(4) Uani 1 d . .
H20A H 0.8680(7) 0.1054(18) 0.3026(3) 0.144 Uiso 1 calc R .
H20B H 0.8111(7) 0.1969(18) 0.3326(3) 0.144 Uiso 1 calc R .
H20C H 0.9093(7) 0.0853(18) 0.3449(3) 0.144 Uiso 1 calc R .
C21 C 0.6590(7) -0.2090(16) 0.0749(2) 0.078(3) Uani 1 d . .
H21A H 0.6768(7) -0.3183(16) 0.0916(2) 0.094 Uiso 1 calc R .
C22 C 0.6296(5) -0.0238(15) 0.0880(2) 0.052(2) Uani 1 d . .
C23 C 0.6090(7) 0.1520(18) 0.0642(3) 0.067(3) Uani 1 d . .
C24 C 0.6142(6) 0.1175(17) 0.0249(2) 0.064(3) Uani 1 d . .
C25 C 0.5932(7) 0.2720(17) -0.0016(3) 0.082(3) Uani 1 d . .
H25A H 0.5757(7) 0.4066(17) 0.0051(3) 0.098 Uiso 1 calc R .
C26 C 0.5980(8) 0.2265(21) -0.0381(3) 0.090(3) Uani 1 d . .
H26A H 0.5821(8) 0.3313(21) -0.0558(3) 0.108 Uiso 1 calc R .
C27 C 0.6252(7) 0.0344(22) -0.0490(3) 0.086(3) Uani 1 d . .
H27A H 0.6284(7) 0.0083(22) -0.0739(3) 0.103 Uiso 1 calc R .
C28 C 0.6483(6) -0.1236(17) -0.0226(3) 0.073(3) Uani 1 d . .
H28A H 0.6675(6) -0.2568(17) -0.0294(3) 0.088 Uiso 1 calc R .
C29 C 0.6421(6) -0.0774(16) 0.0138(2) 0.058(3) Uani 1 d . .
C30 C 0.6268(6) -0.0103(16) 0.1275(3) 0.070(3) Uani 1 d . .
C31 C 0.6216(6) 0.0037(16) 0.1592(2) 0.065(3) Uani 1 d . .
C32 C 0.6210(6) 0.0182(16) 0.1987(2) 0.060(3) Uani 1 d . .
C33 C 0.6611(6) 0.1852(16) 0.2197(2) 0.070(3) Uani 1 d . .
H33A H 0.6886(6) 0.2954(16) 0.2082(2) 0.084 Uiso 1 calc R .
C34 C 0.6614(6) 0.1920(16) 0.2574(2) 0.061(3) Uani 1 d . .
H34A H 0.6881(6) 0.3078(16) 0.2709(2) 0.073 Uiso 1 calc R .
C35 C 0.6229(6) 0.0309(16) 0.2754(2) 0.057(2) Uani 1 d . .
C36 C 0.5812(6) -0.1364(17) 0.2552(2) 0.065(3) Uani 1 d . .
H36A H 0.5526(6) -0.2432(17) 0.2671(2) 0.078 Uiso 1 calc R .
C37 C 0.5814(6) -0.1481(18) 0.2170(3) 0.082(3) Uani 1 d . .
H37A H 0.5554(6) -0.2652(18) 0.2037(3) 0.098 Uiso 1 calc R .
C38 C 0.5917(7) -0.1065(19) 0.3342(2) 0.076(3) Uani 1 d . .
H38A H 0.5296(7) -0.1531(19) 0.3213(2) 0.091 Uiso 1 calc R .
C39 C 0.5776(7) -0.0015(18) 0.3701(2) 0.099(4) Uani 1 d . .
H39A H 0.5360(7) 0.1178(18) 0.3648(2) 0.148 Uiso 1 calc R .
H39B H 0.6379(7) 0.0453(18) 0.3830(2) 0.148 Uiso 1 calc R .
H39C H 0.5500(7) -0.1008(18) 0.3852(2) 0.148 Uiso 1 calc R .
C40 C 0.6563(9) -0.2955(20) 0.3404(3) 0.121(4) Uani 1 d . .
H40A H 0.6632(9) -0.3571(20) 0.3169(3) 0.182 Uiso 1 calc R .
H40B H 0.6296(9) -0.3980(20) 0.3552(3) 0.182 Uiso 1 calc R .
H40C H 0.7175(9) -0.2520(20) 0.3530(3) 0.182 Uiso 1 calc R .

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
O1 0.107(5) 0.067(5) 0.068(5) -0.012(4) 0.014(4) -0.022(4)
O2 0.159(7) 0.064(5) 0.065(4) -0.011(4) 0.006(4) -0.013(5)
O3 0.086(4) 0.094(5) 0.041(4) 0.007(3) 0.014(3) 0.018(4)
O4 0.109(5) 0.072(5) 0.057(4) -0.001(4) 0.017(3) -0.003(4)
O5 0.133(6) 0.083(6) 0.072(5) -0.010(4) 0.032(4) 0.002(5)
O6 0.078(4) 0.102(6) 0.047(4) -0.005(4) 0.012(3) -0.005(4)
C1 0.090(7) 0.080(8) 0.038(6) 0.016(5) 0.009(5) -0.019(6)
C2 0.066(6) 0.064(7) 0.048(6) -0.003(6) 0.011(5) 0.002(5)
C3 0.077(7) 0.062(7) 0.064(7) -0.005(6) 0.007(5) 0.004(6)
C4 0.079(7) 0.056(7) 0.040(5) 0.005(5) 0.006(4) -0.005(5)
C5 0.104(8) 0.075(8) 0.060(6) -0.013(6) 0.009(5) -0.007(6)
C6 0.096(8) 0.134(12) 0.058(7) 0.023(7) 0.023(6) 0.018(8)
C7 0.115(9) 0.112(11) 0.072(8) -0.006(9) 0.005(7) 0.013(9)
C8 0.102(8) 0.116(11) 0.060(7) -0.022(7) 0.013(6) -0.016(8)
C9 0.067(6) 0.072(8) 0.038(5) -0.004(5) -0.006(4) -0.011(5)
C10 0.067(6) 0.071(7) 0.066(7) 0.005(6) 0.005(5) 0.019(5)
C11 0.092(7) 0.082(8) 0.058(6) -0.006(6) 0.023(6) 0.011(6)
C12 0.065(6) 0.085(8) 0.036(5) 0.013(5) 0.009(4) 0.012(6)
C13 0.071(6) 0.064(7) 0.060(6) 0.015(5) 0.018(5) 0.017(5)
C14 0.090(7) 0.073(8) 0.067(7) 0.002(6) 0.030(6) -0.001(6)
C15 0.073(7) 0.063(7) 0.050(6) 0.001(6) 0.008(5) -0.006(6)
C16 0.110(8) 0.074(8) 0.053(6) 0.019(5) 0.019(5) 0.039(6)
C17 0.093(7) 0.085(8) 0.047(6) -0.005(6) 0.021(5) 0.017(6)
C18 0.071(6) 0.095(9) 0.050(6) 0.002(6) 0.004(5) 0.015(6)
C19 0.132(9) 0.129(11) 0.045(6) -0.003(6) 0.010(6) 0.018(8)
C20 0.106(8) 0.100(10) 0.087(8) 0.021(7) 0.028(6) 0.002(7)
C21 0.116(8) 0.059(8) 0.053(6) 0.009(6) -0.005(5) -0.006(6)
C22 0.052(5) 0.056(6) 0.048(5) 0.001(5) 0.002(4) 0.009(5)
C23 0.078(7) 0.067(8) 0.059(6) -0.011(6) 0.015(5) -0.005(6)
C24 0.075(7) 0.074(8) 0.046(6) 0.000(6) 0.015(5) -0.005(6)
C25 0.088(7) 0.087(9) 0.072(7) 0.016(7) 0.013(6) -0.011(6)
C26 0.129(10) 0.092(10) 0.046(7) 0.020(6) 0.000(6) -0.013(8)
C27 0.086(8) 0.115(11) 0.056(7) -0.019(8) 0.005(5) -0.029(8)
C28 0.090(7) 0.066(7) 0.061(7) -0.009(6) 0.007(5) -0.012(6)
C29 0.068(6) 0.062(7) 0.041(6) 0.006(6) -0.003(4) 0.002(5)
C30 0.072(7) 0.083(8) 0.058(6) -0.001(6) 0.021(5) 0.000(6)
C31 0.063(6) 0.086(8) 0.048(6) 0.008(5) 0.012(5) -0.009(5)
C32 0.065(6) 0.067(7) 0.049(6) 0.007(6) 0.010(5) -0.006(6)
C33 0.075(7) 0.066(7) 0.068(7) 0.007(6) 0.006(5) -0.003(6)
C34 0.067(6) 0.078(8) 0.036(5) -0.006(5) 0.006(4) -0.013(5)
C35 0.050(6) 0.076(8) 0.046(6) -0.006(6) 0.006(4) -0.002(5)
C36 0.063(6) 0.081(8) 0.053(6) 0.006(5) 0.016(5) -0.010(6)
C37 0.085(7) 0.098(9) 0.061(7) -0.012(6) 0.010(5) -0.008(7)
C38 0.071(7) 0.112(10) 0.047(6) 0.003(6) 0.019(5) -0.009(7)
C39 0.114(8) 0.136(11) 0.050(6) 0.002(6) 0.023(6) -0.022(8)
C40 0.166(12) 0.121(12) 0.072(8) 0.021(7) 0.004(7) 0.028(10)

_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 1.359(9) . ?
O1 C9 1.390(10) . ?
O2 C3 1.242(10) . ?
O3 C15 1.362(9) . ?
O3 C18 1.447(10) . ?
O4 C21 1.363(10) . ?
O4 C29 1.377(10) . ?
O5 C23 1.244(11) . ?
O6 C35 1.357(9) . ?
O6 C38 1.439(11) . ?
C1 C2 1.357(12) . ?
C2 C10 1.417(12) . ?
C2 C3 1.450(12) . ?
C3 C4 1.439(11) . ?
C4 C9 1.364(12) . ?
C4 C5 1.435(12) . ?
C5 C6 1.367(12) . ?
C6 C7 1.40(2) . ?
C7 C8 1.378(15) . ?
C8 C9 1.395(11) . ?
C10 C11 1.181(11) . ?
C11 C12 1.437(12) . ?
C12 C13 1.363(12) . ?
C12 C17 1.386(12) . ?
C13 C14 1.362(11) . ?
C14 C15 1.366(12) . ?
C15 C16 1.400(12) . ?
C16 C17 1.378(10) . ?
C18 C19 1.512(11) . ?
C18 C20 1.541(13) . ?
C21 C22 1.356(12) . ?
C22 C23 1.413(12) . ?
C22 C30 1.447(12) . ?
C23 C24 1.466(11) . ?
C24 C25 1.373(12) . ?
C24 C29 1.375(12) . ?
C25 C26 1.374(12) . ?
C26 C27 1.354(14) . ?
C27 C28 1.391(13) . ?
C28 C29 1.375(11) . ?
C30 C31 1.173(11) . ?
C31 C32 1.448(11) . ?
C32 C33 1.375(11) . ?
C32 C37 1.409(12) . ?
C33 C34 1.374(10) . ?
C34 C35 1.372(12) . ?
C35 C36 1.371(12) . ?
C36 C37 1.396(11) . ?
C38 C40 1.504(14) . ?
C38 C39 1.506(12) . ?

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 C9 118.6(7) . . ?
C15 O3 C18 122.0(7) . . ?
C21 O4 C29 118.7(7) . . ?
C35 O6 C38 119.6(8) . . ?
C2 C1 O1 125.8(8) . . ?
C1 C2 C10 119.9(9) . . ?
C1 C2 C3 116.6(8) . . ?
C10 C2 C3 123.4(9) . . ?
O2 C3 C4 123.7(10) . . ?
O2 C3 C2 118.9(9) . . ?
C4 C3 C2 117.4(9) . . ?
C9 C4 C5 116.9(8) . . ?
C9 C4 C3 121.5(9) . . ?
C5 C4 C3 121.5(9) . . ?
C6 C5 C4 120.5(10) . . ?
C5 C6 C7 119.0(11) . . ?
C8 C7 C6 123.0(11) . . ?
C7 C8 C9 115.8(12) . . ?
C4 C9 O1 119.8(7) . . ?
C4 C9 C8 124.6(10) . . ?
O1 C9 C8 115.4(10) . . ?
C11 C10 C2 178.0(11) . . ?
C10 C11 C12 178.8(11) . . ?
C13 C12 C17 117.2(8) . . ?
C13 C12 C11 123.2(9) . . ?
C17 C12 C11 119.6(9) . . ?
C14 C13 C12 121.1(9) . . ?
C13 C14 C15 121.9(10) . . ?
O3 C15 C14 117.3(9) . . ?
O3 C15 C16 123.8(9) . . ?
C14 C15 C16 118.7(9) . . ?
C17 C16 C15 117.9(9) . . ?
C16 C17 C12 123.0(9) . . ?
O3 C18 C19 106.1(8) . . ?
O3 C18 C20 109.3(7) . . ?
C19 C18 C20 113.1(8) . . ?
C22 C21 O4 123.0(8) . . ?
C21 C22 C23 120.5(9) . . ?
C21 C22 C30 117.4(9) . . ?
C23 C22 C30 122.0(9) . . ?
O5 C23 C22 124.2(9) . . ?
O5 C23 C24 119.0(10) . . ?
C22 C23 C24 116.6(10) . . ?
C25 C24 C29 118.1(9) . . ?
C25 C24 C23 123.0(10) . . ?
C29 C24 C23 118.9(9) . . ?
C24 C25 C26 119.6(11) . . ?
C27 C26 C25 122.2(10) . . ?
C26 C27 C28 119.2(10) . . ?
C29 C28 C27 118.2(10) . . ?
C28 C29 C24 122.7(9) . . ?
C28 C29 O4 115.2(9) . . ?
C24 C29 O4 122.1(8) . . ?
C31 C30 C22 177.8(10) . . ?
C30 C31 C32 176.6(9) . . ?
C33 C32 C37 118.2(8) . . ?
C33 C32 C31 122.5(9) . . ?
C37 C32 C31 119.2(9) . . ?
C32 C33 C34 121.1(9) . . ?
C35 C34 C33 121.2(9) . . ?
O6 C35 C36 125.5(9) . . ?
O6 C35 C34 115.4(9) . . ?
C36 C35 C34 119.0(8) . . ?
C35 C36 C37 120.8(9) . . ?
C36 C37 C32 119.7(9) . . ?
O6 C38 C40 113.2(8) . . ?
O6 C38 C39 105.3(9) . . ?
C40 C38 C39 112.4(8) . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.190