data_publication_text
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef 'web_deposit_cif_file_0_RalfHaiges_1285636400.cif'

_publ_contact_author_name        'Charles E. McKenna'
_publ_contact_author_address     
;Department of Chemistry
University of Southern California
Los Angeles, CA 90089-0744
USA
;
_publ_contact_author_email       mckenna@usc.edu
_publ_contact_author_phone       '+1 310 7402698'
_publ_contact_author_fax         '+1 310 7400930'
loop_
_publ_author_name
_publ_author_address
'Haiges, Ralf'
;Department of Chemistry
University of Southern California
Los Angeles, CA 90089-0744
USA
;'Błażewska, Katarzyna M.'
;Department of Chemistry
University of Southern California
Los Angeles, CA 90089-0744
USA
;
'Kashemirov, Boris A.'
;Department of Chemistry
University of Southern California
Los Angeles, CA 90089-0744
USA
;
'Ebetino, Frank H.'
;Institute of Organic Chemistry
Technical University of Lodz
Zeromskiego St. 116
90-024 Lodz
Poland
;
'McKenna, Charles E. '
;Department of Chemistry
University of Southern California
Los Angeles, CA 90089-0744
USA
;

data_kv89_0m
_database_code_depnum_ccdc_archive 'CCDC 794952'
#TrackingRef 'web_deposit_cif_file_0_RalfHaiges_1285636400.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 B N4 O13 P2'
_chemical_formula_weight         597.15

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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                   10.3622(7)
_cell_length_b                   11.2452(8)
_cell_length_c                   11.8058(9)
_cell_angle_alpha                73.036(3)
_cell_angle_beta                 79.538(3)
_cell_angle_gamma                84.082(3)
_cell_volume                     1292.10(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    1382
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      23.23

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             614
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      143(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  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5588
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5588
_reflns_number_gt                3567
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1361P)^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_number_reflns         5588
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.2124
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          3.564
_refine_ls_shift/su_mean         0.009

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
B1 B 0.8703(4) 0.7631(4) 0.2658(4) 0.0198(10) Uani 1 1 d . . .
C1 C 1.0091(4) 0.8509(4) 0.3518(4) 0.0238(10) Uani 1 1 d . . .
C2 C 0.9180(4) 0.9536(4) 0.2880(4) 0.0203(9) Uani 1 1 d . . .
C3 C 0.8360(4) 1.0190(4) 0.3797(4) 0.0237(9) Uani 1 1 d . . .
H3A H 0.8960 1.0524 0.4179 0.028 Uiso 1 1 calc R . .
H3B H 0.7814 1.0896 0.3372 0.028 Uiso 1 1 calc R . .
C4 C 0.7500(4) 0.9295(4) 0.4733(4) 0.0227(9) Uani 1 1 d . . .
C5 C 0.7652(4) 0.8627(4) 0.5876(4) 0.0237(9) Uani 1 1 d . . .
H5 H 0.8365 0.8662 0.6267 0.028 Uiso 1 1 calc R . .
C6 C 0.5767(4) 0.8084(4) 0.5574(4) 0.0244(9) Uani 1 1 d . . .
C7 C 0.4577(4) 0.7594(4) 0.5624(5) 0.0300(10) Uani 1 1 d . . .
H7 H 0.4213 0.6980 0.6318 0.036 Uiso 1 1 calc R . .
C8 C 0.3945(4) 0.8008(4) 0.4666(5) 0.0358(12) Uani 1 1 d . . .
H8 H 0.3139 0.7665 0.4681 0.043 Uiso 1 1 calc R . .
C9 C 0.4468(4) 0.8948(4) 0.3635(5) 0.0330(11) Uani 1 1 d . . .
H9 H 0.4003 0.9254 0.2975 0.040 Uiso 1 1 calc R . .
C10 C 0.5644(4) 0.9406(4) 0.3606(4) 0.0274(10) Uani 1 1 d . . .
H10 H 0.6010 1.0027 0.2919 0.033 Uiso 1 1 calc R . .
C11 C 0.7440(4) 0.5909(4) 0.3053(4) 0.0254(10) Uani 1 1 d . . .
C12 C 0.8296(4) 0.6064(4) 0.1826(4) 0.0211(9) Uani 1 1 d . . .
C13 C 0.9275(4) 0.4929(4) 0.1847(4) 0.0256(9) Uani 1 1 d . . .
H13A H 0.8777 0.4168 0.2055 0.031 Uiso 1 1 calc R . .
H13B H 0.9790 0.5029 0.1035 0.031 Uiso 1 1 calc R . .
C14 C 1.0193(4) 0.4763(4) 0.2716(4) 0.0226(9) Uani 1 1 d . . .
C15 C 1.0167(4) 0.4029(4) 0.3851(4) 0.0270(10) Uani 1 1 d . . .
H15 H 0.9507 0.3462 0.4273 0.032 Uiso 1 1 calc R . .
C16 C 1.1955(4) 0.5096(4) 0.3464(4) 0.0261(10) Uani 1 1 d . . .
C17 C 1.3112(4) 0.5604(4) 0.3487(4) 0.0289(10) Uani 1 1 d . . .
H17 H 1.3539 0.5351 0.4173 0.035 Uiso 1 1 calc R . .
C18 C 1.3605(4) 0.6482(4) 0.2475(5) 0.0346(11) Uani 1 1 d . . .
H18 H 1.4395 0.6857 0.2449 0.041 Uiso 1 1 calc R . .
C19 C 1.2959(4) 0.6841(4) 0.1469(4) 0.0348(11) Uani 1 1 d . . .
H19 H 1.3318 0.7460 0.0777 0.042 Uiso 1 1 calc R . .
C20 C 1.1830(4) 0.6322(4) 0.1464(4) 0.0291(10) Uani 1 1 d . . .
H20 H 1.1395 0.6574 0.0783 0.035 Uiso 1 1 calc R . .
H21 H 1.135(4) 0.974(4) 0.141(4) 0.000(12) Uiso 1 1 d . . .
H22 H 0.837(6) 0.707(6) -0.070(6) 0.05(2) Uiso 1 1 d . . .
H23 H 0.512(5) 0.567(5) 0.846(5) 0.031(14) Uiso 1 1 d . . .
H24 H 0.601(10) 0.558(9) 0.939(10) 0.16(4) Uiso 1 1 d . . .
N1 N 0.6298(3) 0.8970(3) 0.4566(3) 0.0218(8) Uani 1 1 d . . .
N2 N 0.6588(3) 0.7891(3) 0.6363(3) 0.0268(8) Uani 1 1 d . . .
H2 H 0.6471 0.7372 0.7089 0.032 Uiso 1 1 calc R . .
N3 N 1.1337(3) 0.5423(3) 0.2476(3) 0.0228(8) Uani 1 1 d . . .
N4 N 1.1229(3) 0.4220(3) 0.4303(3) 0.0273(9) Uani 1 1 d . . .
H4 H 1.1411 0.3834 0.5024 0.033 Uiso 1 1 calc R . .
O1 O 0.8357(3) 0.8944(3) 0.2402(3) 0.0236(7) Uani 1 1 d . . .
O2 O 0.9847(3) 0.7437(2) 0.3330(3) 0.0213(6) Uani 1 1 d . . .
O3 O 1.0890(3) 0.8605(3) 0.4094(3) 0.0288(7) Uani 1 1 d . . .
O4 O 1.1050(4) 0.9746(4) 0.0940(4) 0.0476(11) Uani 1 1 d . . .
O5 O 1.0773(3) 1.1525(3) 0.1982(3) 0.0316(8) Uani 1 1 d . . .
O6 O 0.9149(3) 1.1278(3) 0.0753(3) 0.0350(8) Uani 1 1 d . . .
O7 O 0.8975(3) 0.7159(2) 0.1611(2) 0.0211(6) Uani 1 1 d . . .
O8 O 0.7645(3) 0.6835(3) 0.3480(3) 0.0228(7) Uani 1 1 d . . .
O9 O 0.6718(3) 0.5082(3) 0.3573(3) 0.0324(8) Uani 1 1 d . . .
O10 O 0.8306(3) 0.6486(3) -0.0553(3) 0.0286(8) Uani 1 1 d . . .
O11 O 0.6608(3) 0.5144(3) 0.0804(3) 0.0273(7) Uani 1 1 d . . .
O12 O 0.6386(3) 0.7445(3) 0.0650(3) 0.0283(7) Uani 1 1 d . . .
O13 O 0.5785(4) 0.6047(3) 0.8437(3) 0.0381(9) Uani 1 1 d . . .
P1 P 1.01672(11) 1.05996(10) 0.15837(11) 0.0278(3) Uani 1 1 d . . .
P2 P 0.72901(10) 0.62967(10) 0.06324(10) 0.0223(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
B1 0.017(2) 0.020(2) 0.022(2) -0.0052(18) -0.0030(18) -0.0049(17)
C1 0.020(2) 0.025(2) 0.022(2) 0.0019(17) -0.0039(17) -0.0059(17)
C2 0.0195(19) 0.0174(19) 0.022(2) -0.0030(16) -0.0026(16) -0.0037(16)
C3 0.024(2) 0.020(2) 0.028(2) -0.0047(17) -0.0080(18) -0.0027(16)
C4 0.0185(19) 0.023(2) 0.030(2) -0.0117(18) -0.0058(17) -0.0014(16)
C5 0.022(2) 0.024(2) 0.025(2) -0.0053(17) -0.0043(17) 0.0016(16)
C6 0.024(2) 0.019(2) 0.029(2) -0.0054(17) -0.0024(17) -0.0012(16)
C7 0.021(2) 0.026(2) 0.042(3) -0.014(2) 0.0036(19) -0.0022(18)
C8 0.021(2) 0.037(3) 0.058(3) -0.031(2) 0.002(2) -0.0064(19)
C9 0.031(2) 0.034(3) 0.040(3) -0.018(2) -0.015(2) 0.010(2)
C10 0.027(2) 0.023(2) 0.037(3) -0.0153(19) -0.0089(19) 0.0023(17)
C11 0.025(2) 0.022(2) 0.028(2) -0.0026(18) -0.0079(18) -0.0032(17)
C12 0.020(2) 0.021(2) 0.023(2) -0.0065(16) -0.0062(16) 0.0015(16)
C13 0.025(2) 0.025(2) 0.028(2) -0.0076(18) -0.0063(18) -0.0012(17)
C14 0.020(2) 0.0176(19) 0.029(2) -0.0060(17) -0.0047(17) 0.0023(15)
C15 0.027(2) 0.024(2) 0.027(2) -0.0020(18) -0.0055(18) 0.0013(18)
C16 0.031(2) 0.026(2) 0.021(2) -0.0057(18) -0.0081(18) 0.0074(18)
C17 0.023(2) 0.037(3) 0.030(3) -0.014(2) -0.0069(18) 0.0012(19)
C18 0.022(2) 0.036(3) 0.046(3) -0.015(2) 0.000(2) -0.0023(19)
C19 0.029(2) 0.038(3) 0.028(3) 0.000(2) 0.0032(19) -0.004(2)
C20 0.033(2) 0.029(2) 0.021(2) -0.0005(18) -0.0047(18) 0.0018(19)
N1 0.0244(17) 0.0202(17) 0.0190(18) -0.0038(14) -0.0026(14) 0.0010(14)
N2 0.0273(18) 0.0256(19) 0.025(2) -0.0032(15) -0.0037(15) -0.0007(15)
N3 0.0195(17) 0.0208(17) 0.028(2) -0.0057(15) -0.0048(14) 0.0005(14)
N4 0.0242(18) 0.0230(19) 0.027(2) 0.0030(15) -0.0034(15) 0.0034(15)
O1 0.0220(14) 0.0213(15) 0.0276(17) -0.0038(12) -0.0105(12) 0.0006(11)
O2 0.0212(14) 0.0180(14) 0.0249(16) -0.0039(12) -0.0083(12) 0.0003(11)
O3 0.0275(16) 0.0296(17) 0.0312(18) -0.0048(14) -0.0129(14) -0.0060(13)
O4 0.058(3) 0.036(2) 0.045(3) -0.012(2) 0.005(2) -0.0118(19)
O5 0.0307(16) 0.0293(16) 0.0279(17) 0.0053(13) -0.0047(13) -0.0092(13)
O6 0.055(2) 0.0240(16) 0.0275(18) -0.0013(13) -0.0176(16) -0.0060(15)
O7 0.0200(14) 0.0222(15) 0.0211(15) -0.0052(12) -0.0028(11) -0.0043(11)
O8 0.0198(14) 0.0253(15) 0.0206(15) -0.0040(12) -0.0003(11) -0.0009(12)
O9 0.0391(18) 0.0289(17) 0.0285(18) -0.0038(13) -0.0019(14) -0.0168(14)
O10 0.0298(17) 0.0255(19) 0.0291(19) -0.0068(15) -0.0016(13) -0.0035(15)
O11 0.0232(15) 0.0283(16) 0.0300(17) -0.0026(13) -0.0103(13) -0.0050(12)
O12 0.0231(15) 0.0282(16) 0.0326(18) -0.0058(13) -0.0092(13) 0.0035(12)
O13 0.038(2) 0.0378(19) 0.034(2) 0.0053(15) -0.0111(16) -0.0161(16)
P1 0.0293(6) 0.0215(6) 0.0272(7) 0.0002(5) -0.0009(5) -0.0040(5)
P2 0.0215(5) 0.0213(6) 0.0239(6) -0.0039(4) -0.0066(4) -0.0024(4)

_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
B1 O1 1.438(5) . ?
B1 O7 1.454(6) . ?
B1 O8 1.502(5) . ?
B1 O2 1.507(5) . ?
C1 O3 1.195(5) . ?
C1 O2 1.343(5) . ?
C1 C2 1.522(5) . ?
C2 O1 1.414(5) . ?
C2 C3 1.561(6) . ?
C2 P1 1.854(4) . ?
C3 C4 1.486(6) . ?
C4 C5 1.368(6) . ?
C4 N1 1.396(5) . ?
C5 N2 1.382(5) . ?
C6 N2 1.331(5) . ?
C6 N1 1.377(5) . ?
C6 C7 1.387(6) . ?
C7 C8 1.350(7) . ?
C8 C9 1.421(7) . ?
C9 C10 1.362(6) . ?
C10 N1 1.368(5) . ?
C11 O9 1.202(5) . ?
C11 O8 1.332(5) . ?
C11 C12 1.527(6) . ?
C12 O7 1.417(5) . ?
C12 C13 1.544(6) . ?
C12 P2 1.844(4) . ?
C13 C14 1.483(6) . ?
C14 C15 1.350(6) . ?
C14 N3 1.405(5) . ?
C15 N4 1.368(6) . ?
C16 N4 1.353(5) . ?
C16 N3 1.370(5) . ?
C16 C17 1.388(6) . ?
C17 C18 1.363(7) . ?
C18 C19 1.405(7) . ?
C19 C20 1.362(7) . ?
C20 N3 1.375(5) . ?
O4 P1 1.526(4) . ?
O5 P1 1.492(4) . ?
O6 P1 1.559(3) . ?
O10 P2 1.565(3) . ?
O11 P2 1.485(3) . ?
O12 P2 1.518(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
O1 B1 O7 114.6(3) . . ?
O1 B1 O8 113.5(3) . . ?
O7 B1 O8 104.1(3) . . ?
O1 B1 O2 104.8(3) . . ?
O7 B1 O2 113.5(3) . . ?
O8 B1 O2 106.3(3) . . ?
O3 C1 O2 124.4(4) . . ?
O3 C1 C2 127.5(4) . . ?
O2 C1 C2 108.1(3) . . ?
O1 C2 C1 106.0(3) . . ?
O1 C2 C3 111.1(3) . . ?
C1 C2 C3 109.6(3) . . ?
O1 C2 P1 106.6(3) . . ?
C1 C2 P1 109.0(3) . . ?
C3 C2 P1 114.2(3) . . ?
C4 C3 C2 110.4(3) . . ?
C5 C4 N1 105.5(4) . . ?
C5 C4 C3 131.1(4) . . ?
N1 C4 C3 123.5(4) . . ?
C4 C5 N2 108.2(4) . . ?
N2 C6 N1 106.7(4) . . ?
N2 C6 C7 132.6(4) . . ?
N1 C6 C7 120.7(4) . . ?
C8 C7 C6 118.7(4) . . ?
C7 C8 C9 121.0(4) . . ?
C10 C9 C8 119.1(4) . . ?
C9 C10 N1 120.0(4) . . ?
O9 C11 O8 124.7(4) . . ?
O9 C11 C12 126.6(4) . . ?
O8 C11 C12 108.7(3) . . ?
O7 C12 C11 105.4(3) . . ?
O7 C12 C13 110.5(3) . . ?
C11 C12 C13 110.3(3) . . ?
O7 C12 P2 108.4(3) . . ?
C11 C12 P2 111.5(3) . . ?
C13 C12 P2 110.6(3) . . ?
C14 C13 C12 113.0(4) . . ?
C15 C14 N3 104.7(4) . . ?
C15 C14 C13 131.6(4) . . ?
N3 C14 C13 123.8(4) . . ?
C14 C15 N4 110.1(4) . . ?
N4 C16 N3 106.1(4) . . ?
N4 C16 C17 131.1(4) . . ?
N3 C16 C17 122.8(4) . . ?
C18 C17 C16 116.6(4) . . ?
C17 C18 C19 120.8(4) . . ?
C20 C19 C18 121.6(4) . . ?
C19 C20 N3 117.9(4) . . ?
C10 N1 C6 120.5(4) . . ?
C10 N1 C4 129.9(4) . . ?
C6 N1 C4 109.6(3) . . ?
C6 N2 C5 110.0(3) . . ?
C16 N3 C20 120.3(4) . . ?
C16 N3 C14 110.1(3) . . ?
C20 N3 C14 129.6(4) . . ?
C16 N4 C15 109.1(4) . . ?
C2 O1 B1 110.5(3) . . ?
C1 O2 B1 110.4(3) . . ?
C12 O7 B1 110.4(3) . . ?
C11 O8 B1 110.8(3) . . ?
O5 P1 O4 119.4(2) . . ?
O5 P1 O6 109.81(17) . . ?
O4 P1 O6 106.8(2) . . ?
O5 P1 C2 110.48(19) . . ?
O4 P1 C2 105.0(2) . . ?
O6 P1 C2 104.28(18) . . ?
O11 P2 O12 114.79(17) . . ?
O11 P2 O10 107.5(2) . . ?
O12 P2 O10 112.40(19) . . ?
O11 P2 C12 109.71(18) . . ?
O12 P2 C12 107.17(18) . . ?
O10 P2 C12 104.81(18) . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.117