# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_cd15294
_database_code_depnum_ccdc_archive 'CCDC 1469544'
_audit_update_record             
;
2016-03-19 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
(S)-Diisopropyl(2,2-dioxido-4-phenyl-3,4-dihydrobenzo[e][1,2,3]oxathiazin-4-yl)phosphonate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H24 N O6 P S'
_chemical_formula_weight         425.42

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.7393(12)
_cell_length_b                   9.7393(12)
_cell_length_c                   18.532(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1522.3(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3373
_cell_measurement_theta_min      4.829
_cell_measurement_theta_max      48.703

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.274
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9161
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3927
_reflns_number_gt                3701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+0.0703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1652 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.06(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3927
_refine_ls_number_parameters     261
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.05311(10) 0.06998(10) 0.10485(4) 0.0287(2) Uani 1 1 d . . . . .
S1 S 0.28951(12) 0.01154(12) 0.26421(5) 0.0406(2) Uani 1 1 d . . . . .
N1 N 0.1365(4) 0.0116(4) 0.23206(17) 0.0328(7) Uani 1 1 d . . . . .
O1 O 0.3847(3) 0.0335(3) 0.19246(16) 0.0458(7) Uani 1 1 d . . . . .
O2 O 0.2559(4) -0.1341(4) 0.29513(19) 0.0605(8) Uani 1 1 d . . . . .
O3 O 0.3792(4) 0.1508(4) 0.30412(17) 0.0581(8) Uani 1 1 d . . . . .
O4 O 0.2313(3) 0.1981(3) 0.09467(13) 0.0363(6) Uani 1 1 d . . . . .
O5 O -0.0288(3) 0.0040(3) 0.03699(13) 0.0412(6) Uani 1 1 d . . . . .
O6 O -0.0168(3) 0.1482(3) 0.15469(14) 0.0390(6) Uani 1 1 d . . . . .
C1 C 0.0530(4) -0.0789(4) 0.16704(18) 0.0288(7) Uani 1 1 d . . . . .
C2 C 0.1472(4) -0.1433(4) 0.12770(19) 0.0320(7) Uani 1 1 d . . . . .
C3 C 0.3054(5) -0.0870(4) 0.1409(2) 0.0394(9) Uani 1 1 d . . . . .
C4 C 0.3935(5) -0.1369(6) 0.1039(3) 0.0524(10) Uani 1 1 d . . . . .
H4 H 0.5002 -0.0962 0.1147 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3221(6) -0.2484(6) 0.0504(3) 0.0584(12) Uani 1 1 d . . . . .
H5 H 0.3805 -0.2827 0.0239 0.070 Uiso 1 1 calc R U . . .
C6 C 0.1655(6) -0.3079(6) 0.0365(2) 0.0529(11) Uani 1 1 d . . . . .
H6 H 0.1167 -0.3847 0.0009 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0772(5) -0.2567(5) 0.0743(2) 0.0406(9) Uani 1 1 d . . . . .
H7 H -0.0298 -0.2986 0.0637 0.049 Uiso 1 1 calc R U . . .
C8 C -0.1141(4) -0.2144(4) 0.1852(2) 0.0333(8) Uani 1 1 d . . . . .
C9 C -0.2480(5) -0.2405(5) 0.1491(2) 0.0450(9) Uani 1 1 d . . . . .
H9 H -0.2408 -0.1700 0.1134 0.054 Uiso 1 1 calc R U . . .
C10 C -0.3939(5) -0.3711(6) 0.1653(3) 0.0595(12) Uani 1 1 d . . . . .
H10 H -0.4841 -0.3871 0.1408 0.071 Uiso 1 1 calc R U . . .
C11 C -0.4060(6) -0.4759(5) 0.2167(3) 0.0577(12) Uani 1 1 d . . . . .
H11 H -0.5036 -0.5647 0.2269 0.069 Uiso 1 1 calc R U . . .
C12 C -0.2742(6) -0.4498(5) 0.2531(3) 0.0585(12) Uani 1 1 d . . . . .
H12 H -0.2827 -0.5209 0.2887 0.070 Uiso 1 1 calc R U . . .
C13 C -0.1279(5) -0.3199(5) 0.2384(2) 0.0479(10) Uani 1 1 d . . . . .
H13 H -0.0390 -0.3035 0.2642 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3095(5) 0.2221(5) 0.0244(2) 0.0462(10) Uani 1 1 d . . . . .
H14 H 0.2616 0.1208 -0.0015 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4790(6) 0.2755(6) 0.0386(3) 0.0672(14) Uani 1 1 d . . . . .
H15A H 0.5282 0.3774 0.0617 0.101 Uiso 1 1 calc R U . . .
H15B H 0.5319 0.2832 -0.0062 0.101 Uiso 1 1 calc R U . . .
H15C H 0.4865 0.2004 0.0695 0.101 Uiso 1 1 calc R U . . .
C16 C 0.2847(7) 0.3376(7) -0.0182(3) 0.0700(14) Uani 1 1 d . . . . .
H16A H 0.1731 0.2979 -0.0240 0.105 Uiso 1 1 calc R U . . .
H16B H 0.3331 0.3520 -0.0648 0.105 Uiso 1 1 calc R U . . .
H16C H 0.3318 0.4374 0.0067 0.105 Uiso 1 1 calc R U . . .
C17 C -0.0061(5) 0.3004(4) 0.1381(2) 0.0408(9) Uani 1 1 d . . . . .
H17 H 0.0474 0.3391 0.0916 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0902(8) 0.4134(6) 0.1954(3) 0.0808(18) Uani 1 1 d . . . . .
H18A H 0.0363 0.3781 0.2408 0.121 Uiso 1 1 calc R U . . .
H18B H 0.1054 0.5164 0.1843 0.121 Uiso 1 1 calc R U . . .
H18C H 0.1913 0.4191 0.1983 0.121 Uiso 1 1 calc R U . . .
C19 C -0.1700(7) 0.2727(8) 0.1328(4) 0.0764(17) Uani 1 1 d . . . . .
H19A H -0.2249 0.1994 0.0943 0.115 Uiso 1 1 calc R U . . .
H19B H -0.1665 0.3712 0.1232 0.115 Uiso 1 1 calc R U . . .
H19C H -0.2247 0.2294 0.1775 0.115 Uiso 1 1 calc R U . . .
H1 H 0.081(4) 0.001(4) 0.261(2) 0.022(10) Uiso 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
P1 O5 1.455(3) . ?
P1 O6 1.554(3) . ?
P1 O4 1.562(3) . ?
P1 C1 1.852(3) . ?
S1 O3 1.402(3) . ?
S1 O2 1.408(3) . ?
S1 O1 1.573(3) . ?
S1 N1 1.605(3) . ?
N1 C1 1.474(4) . ?
N1 H1 0.73(4) . ?
O1 C3 1.407(5) . ?
O4 C14 1.468(5) . ?
O6 C17 1.466(4) . ?
C1 C2 1.530(5) . ?
C1 C8 1.534(5) . ?
C2 C3 1.374(5) . ?
C2 C7 1.383(5) . ?
C3 C4 1.365(6) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.373(6) . ?
C8 C13 1.382(5) . ?
C9 C10 1.386(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.485(6) . ?
C14 C16 1.489(7) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.479(7) . ?
C17 C19 1.483(6) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
O5 P1 O6 116.87(16) . . ?
O5 P1 O4 113.16(15) . . ?
O6 P1 O4 105.31(15) . . ?
O5 P1 C1 114.00(15) . . ?
O6 P1 C1 100.65(14) . . ?
O4 P1 C1 105.45(15) . . ?
O3 S1 O2 118.6(2) . . ?
O3 S1 O1 105.95(18) . . ?
O2 S1 O1 107.77(19) . . ?
O3 S1 N1 108.97(18) . . ?
O2 S1 N1 113.75(19) . . ?
O1 S1 N1 99.82(16) . . ?
C1 N1 S1 122.5(2) . . ?
C1 N1 H1 111(3) . . ?
S1 N1 H1 111(3) . . ?
C3 O1 S1 114.8(2) . . ?
C14 O4 P1 121.0(2) . . ?
C17 O6 P1 123.0(2) . . ?
N1 C1 C2 111.7(3) . . ?
N1 C1 C8 111.4(3) . . ?
C2 C1 C8 110.3(3) . . ?
N1 C1 P1 104.9(2) . . ?
C2 C1 P1 105.0(2) . . ?
C8 C1 P1 113.3(2) . . ?
C3 C2 C7 116.9(3) . . ?
C3 C2 C1 122.3(3) . . ?
C7 C2 C1 120.7(3) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 O1 117.2(4) . . ?
C2 C3 O1 119.5(3) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C13 118.7(4) . . ?
C9 C8 C1 123.6(3) . . ?
C13 C8 C1 117.6(3) . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 119.7(4) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
O4 C14 C15 107.2(4) . . ?
O4 C14 C16 108.9(4) . . ?
C15 C14 C16 113.7(4) . . ?
O4 C14 H14 109.0 . . ?
C15 C14 H14 109.0 . . ?
C16 C14 H14 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 C18 107.5(3) . . ?
O6 C17 C19 107.7(4) . . ?
C18 C17 C19 114.0(5) . . ?
O6 C17 H17 109.2 . . ?
C18 C17 H17 109.2 . . ?
C19 C17 H17 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 N1 C1 155.5(3) . . . . ?
O2 S1 N1 C1 -69.8(4) . . . . ?
O1 S1 N1 C1 44.7(3) . . . . ?
O3 S1 O1 C3 -173.2(3) . . . . ?
O2 S1 O1 C3 59.0(3) . . . . ?
N1 S1 O1 C3 -60.0(3) . . . . ?
O5 P1 O4 C14 -11.2(3) . . . . ?
O6 P1 O4 C14 -140.0(3) . . . . ?
C1 P1 O4 C14 114.1(3) . . . . ?
O5 P1 O6 C17 -71.7(3) . . . . ?
O4 P1 O6 C17 54.9(3) . . . . ?
C1 P1 O6 C17 164.3(3) . . . . ?
S1 N1 C1 C2 -10.9(4) . . . . ?
S1 N1 C1 C8 113.1(3) . . . . ?
S1 N1 C1 P1 -124.0(2) . . . . ?
O5 P1 C1 N1 -178.3(2) . . . . ?
O6 P1 C1 N1 -52.3(3) . . . . ?
O4 P1 C1 N1 57.0(2) . . . . ?
O5 P1 C1 C2 63.9(3) . . . . ?
O6 P1 C1 C2 -170.2(2) . . . . ?
O4 P1 C1 C2 -60.9(2) . . . . ?
O5 P1 C1 C8 -56.6(3) . . . . ?
O6 P1 C1 C8 69.4(3) . . . . ?
O4 P1 C1 C8 178.7(2) . . . . ?
N1 C1 C2 C3 -16.2(5) . . . . ?
C8 C1 C2 C3 -140.7(3) . . . . ?
P1 C1 C2 C3 96.9(3) . . . . ?
N1 C1 C2 C7 167.0(3) . . . . ?
C8 C1 C2 C7 42.4(4) . . . . ?
P1 C1 C2 C7 -79.9(4) . . . . ?
C7 C2 C3 C4 0.4(6) . . . . ?
C1 C2 C3 C4 -176.6(4) . . . . ?
C7 C2 C3 O1 177.3(3) . . . . ?
C1 C2 C3 O1 0.3(5) . . . . ?
S1 O1 C3 C4 -139.9(3) . . . . ?
S1 O1 C3 C2 43.0(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
O1 C3 C4 C5 -176.6(4) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C5 C6 C7 C2 -0.4(7) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C7 C6 176.6(3) . . . . ?
N1 C1 C8 C9 129.9(4) . . . . ?
C2 C1 C8 C9 -105.5(4) . . . . ?
P1 C1 C8 C9 11.9(5) . . . . ?
N1 C1 C8 C13 -53.7(4) . . . . ?
C2 C1 C8 C13 71.0(4) . . . . ?
P1 C1 C8 C13 -171.7(3) . . . . ?
C13 C8 C9 C10 -0.5(6) . . . . ?
C1 C8 C9 C10 175.9(4) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C11 C12 C13 C8 -0.5(7) . . . . ?
C9 C8 C13 C12 1.1(6) . . . . ?
C1 C8 C13 C12 -175.5(4) . . . . ?
P1 O4 C14 C15 -149.1(3) . . . . ?
P1 O4 C14 C16 87.6(4) . . . . ?
P1 O6 C17 C18 -116.6(4) . . . . ?
P1 O6 C17 C19 120.1(4) . . . . ?

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4

