# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Wonwoo Nam'
_publ_contact_author_address     
;
Department of Chemistry
Ewha Womans University
Seoul
120-750
SOUTH KOREA
;

_publ_contact_author_email       WWNAM@EWHA.AC.KR

_publ_section_title              
;
Self-hydroxylation of perbenzoic acids at a nonheme
iron(II) center
;
loop_
_publ_author_name
'Wonwoo Nam.'
'Mark B. Consugar'
'Kwan Mook Kim.'
'Jinheung Kim.'
'Mi Hee Lim.'
;
Na Young Oh
;
'Mi Joo Park'
'Q.Lawrence Junior'
'Jan-Uwe Rohde'
'Mi Sook Seo.'

data_han29
_database_code_depnum_ccdc_archive 'CCDC 281062'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H21 N4 O7 Cl2 Fe'
_chemical_formula_weight         616.21

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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   27.042(13)
_cell_length_b                   48.74(2)
_cell_length_c                   8.026(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10579(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    395
_cell_measurement_theta_min      4
_cell_measurement_theta_max      25

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            purple
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .02
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5040
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  
;
Ratio of minimum to maximum apparent transmission: 0.095360
;
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      233(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  'SMART APEX CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15501
_diffrn_reflns_av_R_equivalents  0.1767
_diffrn_reflns_av_sigmaI/netI    0.2486
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.25
_reflns_number_total             5678
_reflns_number_gt                2133
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'

_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^)+(0.0654P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(5)
_refine_ls_number_reflns         5678
_refine_ls_number_parameters     352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2356
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2270
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.906
_refine_ls_shift/su_mean         0.060

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
Fe1 Fe 0.35688(6) 0.07352(3) 0.1561(2) 0.0463(4) Uani 1 1 d . . .
Cl1 Cl 0.40369(16) -0.01613(8) -0.5412(4) 0.0989(14) Uani 1 1 d . . .
Cl2 Cl 0.32317(18) 0.17630(9) 0.7482(6) 0.0889(13) Uani 1 1 d . . .
O1 O 0.3987(3) 0.04589(15) 0.0858(9) 0.056(2) Uani 1 1 d . . .
O2 O 0.3231(3) 0.07574(14) -0.0524(9) 0.052(2) Uani 1 1 d . . .
O3 O 0.2902(3) 0.05888(16) -0.2821(10) 0.061(2) Uani 1 1 d . . .
O4 O 0.3254(10) 0.1740(4) 0.579(2) 0.271(13) Uani 1 1 d . . .
O5 O 0.3546(5) 0.1951(2) 0.8156(16) 0.137(5) Uani 1 1 d . . .
O6 O 0.3223(7) 0.1501(3) 0.8124(17) 0.193(8) Uani 1 1 d . . .
O7 O 0.2795(7) 0.1887(4) 0.768(4) 0.313(16) Uani 1 1 d . . .
N1 N 0.3116(3) 0.10420(19) 0.2917(11) 0.046(2) Uani 1 1 d . . .
N2 N 0.3953(3) 0.07382(17) 0.3876(12) 0.047(2) Uani 1 1 d . . .
N3 N 0.3964(3) 0.11114(18) 0.1226(10) 0.043(2) Uani 1 1 d . . .
N4 N 0.2968(4) 0.0497(2) 0.2585(12) 0.055(3) Uani 1 1 d . . .
C1 C 0.3290(4) 0.1055(2) 0.4718(14) 0.056(3) Uani 1 1 d . . .
H1A H 0.3046 0.0963 0.5425 0.067 Uiso 1 1 calc R . .
H1B H 0.3304 0.1248 0.5064 0.067 Uiso 1 1 calc R . .
C2 C 0.3793(4) 0.0925(2) 0.5001(14) 0.045(3) Uani 1 1 d . . .
C3 C 0.4064(5) 0.0989(3) 0.6408(17) 0.068(4) Uani 1 1 d . . .
H3A H 0.3947 0.1121 0.7166 0.082 Uiso 1 1 calc R . .
C4 C 0.4503(5) 0.0859(3) 0.6685(17) 0.072(4) Uani 1 1 d . . .
H4A H 0.4695 0.0900 0.7628 0.087 Uiso 1 1 calc R . .
C5 C 0.4656(5) 0.0665(3) 0.5534(16) 0.065(4) Uani 1 1 d . . .
H5A H 0.4955 0.0571 0.5722 0.079 Uiso 1 1 calc R . .
C6 C 0.4390(4) 0.0606(2) 0.4137(18) 0.063(3) Uani 1 1 d . . .
H6A H 0.4505 0.0475 0.3367 0.076 Uiso 1 1 calc R . .
C7 C 0.3182(4) 0.1304(2) 0.2049(15) 0.055(3) Uani 1 1 d . . .
H7A H 0.3068 0.1455 0.2761 0.066 Uiso 1 1 calc R . .
H7B H 0.2985 0.1305 0.1025 0.066 Uiso 1 1 calc R . .
C8 C 0.3718(4) 0.1345(2) 0.1630(15) 0.049(3) Uani 1 1 d . . .
C9 C 0.3933(5) 0.1598(3) 0.1519(17) 0.070(4) Uani 1 1 d . . .
H9A H 0.3750 0.1759 0.1718 0.084 Uiso 1 1 calc R . .
C10 C 0.4423(5) 0.1610(3) 0.1109(18) 0.077(4) Uani 1 1 d . . .
H10A H 0.4581 0.1781 0.1072 0.093 Uiso 1 1 calc R . .
C11 C 0.4696(5) 0.1375(3) 0.0744(15) 0.063(4) Uani 1 1 d . . .
H11A H 0.5032 0.1382 0.0445 0.075 Uiso 1 1 calc R . .
C12 C 0.4442(4) 0.1134(3) 0.0849(14) 0.058(3) Uani 1 1 d . . .
H12A H 0.4618 0.0971 0.0640 0.069 Uiso 1 1 calc R . .
C13 C 0.2589(4) 0.0946(2) 0.2842(17) 0.065(4) Uani 1 1 d . . .
H13A H 0.2396 0.1037 0.3717 0.078 Uiso 1 1 calc R . .
H13B H 0.2445 0.0995 0.1761 0.078 Uiso 1 1 calc R . .
C14 C 0.2570(5) 0.0642(3) 0.3075(16) 0.065(4) Uani 1 1 d . . .
C15 C 0.2166(5) 0.0507(3) 0.3599(14) 0.081(5) Uani 1 1 d . . .
H15A H 0.1888 0.0609 0.3930 0.097 Uiso 1 1 calc R . .
C16 C 0.2146(7) 0.0241(4) 0.3667(19) 0.104(6) Uani 1 1 d . . .
H16A H 0.1859 0.0152 0.4055 0.124 Uiso 1 1 calc R . .
C17 C 0.2557(7) 0.0086(3) 0.315(2) 0.091(5) Uani 1 1 d . . .
H17A H 0.2550 -0.0107 0.3158 0.109 Uiso 1 1 calc R . .
C18 C 0.2963(6) 0.0224(3) 0.2653(16) 0.076(4) Uani 1 1 d . . .
H18A H 0.3248 0.0126 0.2346 0.092 Uiso 1 1 calc R . .
C19 C 0.3639(5) 0.0223(2) -0.3342(18) 0.061(3) Uani 1 1 d . . .
H19A H 0.3408 0.0253 -0.4197 0.074 Uiso 1 1 calc R . .
C20 C 0.4001(5) 0.0024(2) -0.3525(18) 0.067(4) Uani 1 1 d . . .
C21 C 0.4324(5) -0.0039(3) -0.2272(18) 0.076(4) Uani 1 1 d . . .
H21A H 0.4550 -0.0184 -0.2407 0.091 Uiso 1 1 calc R . .
C22 C 0.4319(4) 0.0109(2) -0.0817(17) 0.060(3) Uani 1 1 d . . .
H22A H 0.4549 0.0071 0.0030 0.072 Uiso 1 1 calc R . .
C23 C 0.3958(4) 0.0323(2) -0.0595(15) 0.049(3) Uani 1 1 d . . .
C24 C 0.3620(4) 0.0375(2) -0.1899(14) 0.041(3) Uani 1 1 d . . .
C25 C 0.3218(4) 0.0580(2) -0.1762(15) 0.050(3) 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
Fe1 0.0464(9) 0.0448(9) 0.0475(9) -0.0047(8) -0.0034(9) 0.0010(9)
Cl1 0.140(4) 0.078(2) 0.079(3) -0.032(2) -0.001(3) 0.019(2)
Cl2 0.086(3) 0.077(3) 0.103(4) 0.003(3) -0.012(3) -0.014(3)
O1 0.056(5) 0.054(5) 0.058(5) -0.016(4) -0.013(4) 0.012(4)
O2 0.048(5) 0.051(5) 0.056(6) -0.001(4) -0.013(4) 0.009(4)
O3 0.051(5) 0.079(6) 0.055(6) -0.014(4) -0.014(4) 0.008(5)
O4 0.51(4) 0.165(16) 0.139(16) -0.017(13) -0.08(2) -0.06(2)
O5 0.131(10) 0.119(10) 0.160(12) -0.019(8) -0.049(8) -0.039(8)
O6 0.34(2) 0.104(11) 0.134(12) 0.040(9) -0.096(13) -0.029(12)
O7 0.155(16) 0.149(15) 0.64(5) -0.01(2) 0.09(2) -0.048(12)
N1 0.040(6) 0.059(6) 0.039(6) -0.003(5) -0.012(4) -0.004(5)
N2 0.053(6) 0.051(5) 0.037(6) 0.017(5) -0.006(5) -0.014(5)
N3 0.042(6) 0.047(6) 0.041(6) 0.005(4) -0.003(5) -0.003(5)
N4 0.062(8) 0.050(6) 0.053(7) 0.004(5) -0.009(5) -0.004(6)
C1 0.064(9) 0.052(7) 0.052(8) -0.019(6) 0.012(6) 0.003(6)
C2 0.047(7) 0.058(7) 0.031(7) 0.010(6) 0.003(6) -0.011(6)
C3 0.065(9) 0.086(10) 0.054(9) -0.008(8) 0.003(8) 0.000(8)
C4 0.065(9) 0.111(11) 0.041(8) 0.014(9) -0.015(8) -0.035(8)
C5 0.065(9) 0.081(10) 0.050(9) 0.005(8) -0.032(7) -0.017(8)
C6 0.045(7) 0.065(8) 0.080(9) 0.009(8) -0.003(8) 0.010(6)
C7 0.053(8) 0.045(7) 0.066(9) -0.002(6) 0.015(6) 0.014(6)
C8 0.046(7) 0.058(7) 0.043(7) 0.017(7) 0.005(7) -0.002(6)
C9 0.070(10) 0.055(8) 0.084(10) 0.025(8) -0.007(10) -0.005(7)
C10 0.076(11) 0.058(9) 0.098(13) 0.004(8) -0.009(9) -0.015(8)
C11 0.039(7) 0.088(10) 0.061(8) 0.009(8) -0.001(6) -0.013(8)
C12 0.045(8) 0.065(9) 0.063(8) -0.007(6) 0.011(6) -0.010(7)
C13 0.041(8) 0.080(10) 0.074(9) -0.004(7) 0.017(6) 0.006(7)
C14 0.066(10) 0.066(9) 0.063(9) 0.008(7) -0.029(7) -0.029(8)
C15 0.085(11) 0.109(12) 0.047(9) -0.024(8) 0.006(7) -0.055(10)
C16 0.116(15) 0.125(16) 0.070(12) 0.011(11) -0.006(11) -0.077(13)
C17 0.121(15) 0.060(10) 0.093(12) -0.014(9) -0.005(11) -0.049(10)
C18 0.107(13) 0.055(9) 0.067(10) -0.010(8) -0.002(9) -0.008(9)
C19 0.082(9) 0.051(7) 0.051(8) -0.004(8) 0.007(8) 0.008(7)
C20 0.085(10) 0.038(7) 0.077(10) -0.014(7) 0.020(9) -0.002(7)
C21 0.089(11) 0.069(9) 0.071(10) -0.022(8) 0.008(9) 0.040(8)
C22 0.064(8) 0.049(7) 0.068(9) -0.015(7) -0.018(7) 0.027(6)
C23 0.046(7) 0.045(6) 0.057(9) -0.015(6) -0.011(7) -0.012(6)
C24 0.030(6) 0.040(6) 0.053(7) 0.004(6) -0.002(5) -0.007(5)
C25 0.048(8) 0.054(8) 0.047(8) -0.008(7) -0.005(6) -0.012(6)

_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
Fe1 O1 1.846(7) . ?
Fe1 O2 1.909(7) . ?
Fe1 N2 2.129(9) . ?
Fe1 N3 2.139(9) . ?
Fe1 N4 2.158(10) . ?
Fe1 N1 2.218(9) . ?
Cl1 C20 1.766(13) . ?
Cl2 O7 1.337(19) . ?
Cl2 O5 1.362(11) . ?
Cl2 O6 1.376(13) . ?
Cl2 O4 1.361(18) . ?
O1 C23 1.343(12) . ?
O2 C25 1.317(12) . ?
O3 C25 1.205(12) . ?
N1 C7 1.467(12) . ?
N1 C13 1.500(13) . ?
N1 C1 1.522(13) . ?
N2 C2 1.355(14) . ?
N2 C6 1.361(13) . ?
N3 C12 1.333(12) . ?
N3 C8 1.357(13) . ?
N4 C18 1.333(14) . ?
N4 C14 1.346(16) . ?
C1 C2 1.517(14) . ?
C2 C3 1.382(16) . ?
C3 C4 1.364(16) . ?
C4 C5 1.386(17) . ?
C5 C6 1.364(16) . ?
C7 C8 1.501(14) . ?
C8 C9 1.368(14) . ?
C9 C10 1.366(15) . ?
C10 C11 1.393(16) . ?
C11 C12 1.365(16) . ?
C13 C14 1.496(16) . ?
C14 C15 1.342(16) . ?
C15 C16 1.303(19) . ?
C16 C17 1.41(2) . ?
C17 C18 1.349(18) . ?
C19 C24 1.376(16) . ?
C19 C20 1.386(15) . ?
C20 C21 1.367(17) . ?
C21 C22 1.373(16) . ?
C22 C23 1.441(14) . ?
C23 C24 1.411(14) . ?
C24 C25 1.483(15) . ?

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 Fe1 O2 93.8(3) . . ?
O1 Fe1 N2 88.4(4) . . ?
O2 Fe1 N2 176.3(3) . . ?
O1 Fe1 N3 106.3(4) . . ?
O2 Fe1 N3 94.6(3) . . ?
N2 Fe1 N3 82.0(3) . . ?
O1 Fe1 N4 100.7(4) . . ?
O2 Fe1 N4 90.2(3) . . ?
N2 Fe1 N4 92.2(3) . . ?
N3 Fe1 N4 152.1(4) . . ?
O1 Fe1 N1 168.4(3) . . ?
O2 Fe1 N1 97.3(3) . . ?
N2 Fe1 N1 80.6(3) . . ?
N3 Fe1 N1 76.1(3) . . ?
N4 Fe1 N1 76.1(4) . . ?
O7 Cl2 O5 101.4(11) . . ?
O7 Cl2 O6 111.0(12) . . ?
O5 Cl2 O6 119.1(8) . . ?
O7 Cl2 O4 101.2(16) . . ?
O5 Cl2 O4 115.1(11) . . ?
O6 Cl2 O4 107.4(11) . . ?
C23 O1 Fe1 126.0(7) . . ?
C25 O2 Fe1 129.5(7) . . ?
C7 N1 C13 111.6(9) . . ?
C7 N1 C1 112.0(8) . . ?
C13 N1 C1 110.2(9) . . ?
C7 N1 Fe1 106.6(6) . . ?
C13 N1 Fe1 107.2(7) . . ?
C1 N1 Fe1 108.9(6) . . ?
C2 N2 C6 119.7(11) . . ?
C2 N2 Fe1 115.4(7) . . ?
C6 N2 Fe1 123.7(9) . . ?
C12 N3 C8 117.4(9) . . ?
C12 N3 Fe1 125.6(8) . . ?
C8 N3 Fe1 116.4(7) . . ?
C18 N4 C14 120.2(12) . . ?
C18 N4 Fe1 124.1(10) . . ?
C14 N4 Fe1 115.6(8) . . ?
N1 C1 C2 113.7(9) . . ?
N2 C2 C3 121.7(11) . . ?
N2 C2 C1 118.0(10) . . ?
C3 C2 C1 120.3(11) . . ?
C4 C3 C2 119.4(13) . . ?
C3 C4 C5 118.0(13) . . ?
C6 C5 C4 122.3(14) . . ?
N2 C6 C5 119.0(13) . . ?
N1 C7 C8 109.9(9) . . ?
N3 C8 C9 122.3(10) . . ?
N3 C8 C7 114.5(9) . . ?
C9 C8 C7 123.0(11) . . ?
C8 C9 C10 117.6(12) . . ?
C9 C10 C11 122.1(13) . . ?
C12 C11 C10 115.3(12) . . ?
N3 C12 C11 124.9(12) . . ?
C14 C13 N1 109.6(10) . . ?
N4 C14 C15 119.1(14) . . ?
N4 C14 C13 117.1(11) . . ?
C15 C14 C13 123.5(15) . . ?
C16 C15 C14 122.4(17) . . ?
C15 C16 C17 119.4(15) . . ?
C18 C17 C16 117.5(15) . . ?
N4 C18 C17 121.4(15) . . ?
C24 C19 C20 119.4(13) . . ?
C21 C20 C19 122.1(13) . . ?
C21 C20 Cl1 118.8(10) . . ?
C19 C20 Cl1 119.1(12) . . ?
C20 C21 C22 120.1(12) . . ?
C21 C22 C23 119.6(12) . . ?
O1 C23 C24 126.5(10) . . ?
O1 C23 C22 115.1(10) . . ?
C24 C23 C22 118.4(10) . . ?
C19 C24 C23 120.3(10) . . ?
C19 C24 C25 117.0(10) . . ?
C23 C24 C25 122.6(10) . . ?
O3 C25 O2 121.9(12) . . ?
O3 C25 C24 119.4(11) . . ?
O2 C25 C24 118.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.076