data_02src413
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Davies / Shaw
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C22 H32 N3 O7 P3'
_chemical_formula_weight          543.42
 
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'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    11.8293(2)
_cell_length_b                    10.3312(2)
_cell_length_c                    21.6318(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.2030(10)
_cell_angle_gamma                 90.00
_cell_volume                      2601.84(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     8163
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.26
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.387
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1144
_exptl_absorpt_coefficient_mu     0.275
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9319
_exptl_absorpt_correction_T_max   0.9810
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD'
_diffrn_measurement_method        'Φ & ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             18814
_diffrn_reflns_av_R_equivalents   0.0376
_diffrn_reflns_av_sigmaI/netI     0.0450
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          3.07
_diffrn_reflns_theta_max          27.47
_reflns_number_total              5841
_reflns_number_gt                 4160
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO & COLLECT'
_computing_data_reduction         'DENZO & COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0776P)²+1.3016P] where P=(Fo²+2Fc²)/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      SHELXL
_refine_ls_extinction_coef        0.0061(11)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          5841
_refine_ls_number_parameters      319
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0793
_refine_ls_R_factor_gt            0.0518
_refine_ls_wR_factor_ref          0.1525
_refine_ls_wR_factor_gt           0.1322
_refine_ls_goodness_of_fit_ref    1.000
_refine_ls_restrained_S_all       1.000
_refine_ls_shift/su_max           0.061
_refine_ls_shift/su_mean          0.003
 
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 0.3021(3) 0.9455(3) 0.21276(16) 0.0714(9) Uani 1 1 d . . .
H1A H 0.2981 0.8961 0.1749 0.107 Uiso 1 1 calc R . .
H1B H 0.2902 0.8893 0.2464 0.107 Uiso 1 1 calc R . .
H1C H 0.3763 0.9855 0.2231 0.107 Uiso 1 1 calc R . .
C2 C 0.3682(4) 0.8899(3) 0.03540(18) 0.0891(12) Uani 1 1 d . . .
H2A H 0.4067 0.9156 0.0764 0.134 Uiso 1 1 calc R . .
H2B H 0.4220 0.8485 0.0134 0.134 Uiso 1 1 calc R . .
H2C H 0.3073 0.8307 0.0394 0.134 Uiso 1 1 calc R . .
C3 C -0.0040(2) 1.1653(3) 0.14186(16) 0.0641(8) Uani 1 1 d . . .
H3A H -0.0143 1.1051 0.1748 0.077 Uiso 1 1 calc R . .
H3B H -0.0081 1.1172 0.1030 0.077 Uiso 1 1 calc R . .
C4 C -0.0954(3) 1.2645(4) 0.1345(2) 0.0875(12) Uani 1 1 d . . .
H4A H -0.1695 1.2237 0.1337 0.105 Uiso 1 1 calc R . .
H4B H -0.0819 1.3243 0.1696 0.105 Uiso 1 1 calc R . .
C5 C -0.1946(4) 1.4066(5) 0.0588(3) 0.1176(19) Uani 1 1 d . . .
H5A H -0.2036 1.4676 0.0916 0.141 Uiso 1 1 calc R . .
H5B H -0.2615 1.3506 0.0515 0.141 Uiso 1 1 calc R . .
C6 C -0.1849(4) 1.4771(5) 0.0004(3) 0.127(2) Uani 1 1 d . . .
H6A H -0.2529 1.5297 -0.0125 0.152 Uiso 1 1 calc R . .
H6B H -0.1187 1.5341 0.0080 0.152 Uiso 1 1 calc R . .
C7 C -0.1367(4) 1.4515(5) -0.0980(3) 0.123(2) Uani 1 1 d . . .
H7A H -0.0759 1.5125 -0.0827 0.148 Uiso 1 1 calc R . .
H7B H -0.2002 1.4988 -0.1224 0.148 Uiso 1 1 calc R . .
C8 C -0.0949(4) 1.3538(6) -0.1374(2) 0.125(2) Uani 1 1 d . . .
H8A H -0.1514 1.2851 -0.1454 0.150 Uiso 1 1 calc R . .
H8B H -0.0892 1.3931 -0.1774 0.150 Uiso 1 1 calc R . .
C9 C 0.0084(3) 1.2023(4) -0.06467(19) 0.0818(10) Uani 1 1 d . . .
H9A H -0.0580 1.1472 -0.0775 0.098 Uiso 1 1 calc R . .
H9B H 0.0001 1.2446 -0.0257 0.098 Uiso 1 1 calc R . .
C10 C 0.1109(3) 1.1247(3) -0.05482(17) 0.0753(9) Uani 1 1 d . . .
H10A H 0.1258 1.0950 -0.0952 0.090 Uiso 1 1 calc R . .
H10B H 0.0985 1.0490 -0.0303 0.090 Uiso 1 1 calc R . .
C11 C 0.5464(2) 1.1787(2) 0.17236(12) 0.0447(6) Uani 1 1 d . . .
C12 C 0.5809(3) 1.2011(3) 0.23638(15) 0.0684(8) Uani 1 1 d . . .
H12 H 0.5436 1.2639 0.2562 0.082 Uiso 1 1 calc R . .
C13 C 0.6699(3) 1.1310(4) 0.27077(19) 0.0860(11) Uani 1 1 d . . .
H13 H 0.6922 1.1469 0.3135 0.103 Uiso 1 1 calc R . .
C14 C 0.7255(3) 1.0382(4) 0.2423(2) 0.0840(11) Uani 1 1 d . . .
H14 H 0.7850 0.9907 0.2657 0.101 Uiso 1 1 calc R . .
C15 C 0.6930(3) 1.0158(3) 0.1795(2) 0.0780(10) Uani 1 1 d . . .
H15 H 0.7308 0.9526 0.1603 0.094 Uiso 1 1 calc R . .
C16 C 0.6036(2) 1.0867(3) 0.14346(15) 0.0596(7) Uani 1 1 d . . .
H16 H 0.5831 1.0717 0.1005 0.072 Uiso 1 1 calc R . .
C17 C 0.4622(2) 1.4311(2) 0.13249(11) 0.0423(5) Uani 1 1 d . . .
C18 C 0.4390(2) 1.5125(3) 0.17955(14) 0.0555(7) Uani 1 1 d . . .
H18 H 0.4000 1.4810 0.2101 0.067 Uiso 1 1 calc R . .
C19 C 0.4737(3) 1.6402(3) 0.18127(17) 0.0706(9) Uani 1 1 d . . .
H19 H 0.4577 1.6944 0.2129 0.085 Uiso 1 1 calc R . .
C20 C 0.5314(3) 1.6870(3) 0.13685(18) 0.0734(9) Uani 1 1 d . . .
H20 H 0.5546 1.7731 0.1385 0.088 Uiso 1 1 calc R . .
C21 C 0.5554(3) 1.6088(3) 0.09003(17) 0.0726(9) Uani 1 1 d . . .
H21 H 0.5952 1.6415 0.0600 0.087 Uiso 1 1 calc R . .
C22 C 0.5202(2) 1.4797(3) 0.08718(14) 0.0572(7) Uani 1 1 d . . .
H22 H 0.5356 1.4265 0.0550 0.069 Uiso 1 1 calc R . .
N1 N 0.2112(2) 1.0827(2) 0.08603(10) 0.0485(5) Uani 1 1 d . . .
N2 N 0.39368(18) 1.2137(2) 0.05984(9) 0.0462(5) Uani 1 1 d . . .
N3 N 0.32212(17) 1.2480(2) 0.17228(9) 0.0431(5) Uani 1 1 d . . .
O1 O 0.21493(17) 1.04370(18) 0.20364(8) 0.0562(5) Uani 1 1 d . . .
O2 O 0.3218(2) 1.00054(18) 0.00146(9) 0.0650(6) Uani 1 1 d . . .
O4 O -0.0948(2) 1.3320(3) 0.07766(15) 0.0915(8) Uani 1 1 d . . .
O5 O -0.1734(2) 1.3896(3) -0.04690(16) 0.0980(9) Uani 1 1 d . . .
O6 O 0.0136(2) 1.2976(3) -0.11189(13) 0.0977(9) Uani 1 1 d . . .
O7 O 0.21093(17) 1.19435(19) -0.02255(8) 0.0565(5) Uani 1 1 d . . .
O3 O 0.10657(14) 1.22816(17) 0.15776(9) 0.0500(4) Uani 1 1 d . . .
P1 P 0.21922(5) 1.15158(6) 0.15205(3) 0.04093(18) Uani 1 1 d . . .
P2 P 0.28683(6) 1.12480(6) 0.03577(3) 0.04374(19) Uani 1 1 d . . .
P3 P 0.42139(5) 1.26306(6) 0.13107(3) 0.03865(18) Uani 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
C1 O1 1.435(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.415(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O3 1.446(3) . ?
C3 C4 1.477(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O4 1.415(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O4 1.408(4) . ?
C5 C6 1.480(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O5 1.390(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.409(6) . ?
C7 C8 1.463(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O6 1.427(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O6 1.428(4) . ?
C9 C10 1.437(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O7 1.454(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.379(4) . ?
C11 C12 1.392(4) . ?
C11 P3 1.810(3) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.387(4) . ?
C17 C18 1.385(4) . ?
C17 P3 1.800(3) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N1 P1 1.583(2) . ?
N1 P2 1.586(2) . ?
N2 P2 1.575(2) . ?
N2 P3 1.601(2) . ?
N3 P1 1.574(2) . ?
N3 P3 1.6027(19) . ?
O1 P1 1.5845(18) . ?
O2 P2 1.5745(19) . ?
O7 P2 1.5852(19) . ?
O3 P1 1.5733(18) . ?
 
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 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 C4 109.1(3) . . ?
O3 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O3 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O4 C4 C3 108.6(3) . . ?
O4 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O4 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
O4 C5 C6 109.3(4) . . ?
O4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
O4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O5 C6 C5 109.9(4) . . ?
O5 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O5 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O5 C7 C8 109.1(4) . . ?
O5 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O5 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O6 C8 C7 115.5(4) . . ?
O6 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
O6 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
O6 C9 C10 110.4(3) . . ?
O6 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O6 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 O7 112.9(3) . . ?
C9 C10 H10A 109.0 . . ?
O7 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
O7 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 C12 119.0(3) . . ?
C16 C11 P3 122.1(2) . . ?
C12 C11 P3 118.7(2) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 119.3(3) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C22 C17 C18 119.1(2) . . ?
C22 C17 P3 120.1(2) . . ?
C18 C17 P3 120.7(2) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 119.8(3) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
P1 N1 P2 122.96(13) . . ?
P2 N2 P3 121.30(13) . . ?
P1 N3 P3 120.91(12) . . ?
C1 O1 P1 118.82(17) . . ?
C2 O2 P2 121.6(2) . . ?
C4 O4 C5 112.9(4) . . ?
C6 O5 C7 111.5(4) . . ?
C9 O6 C8 114.1(3) . . ?
C10 O7 P2 117.11(19) . . ?
C3 O3 P1 119.92(18) . . ?
O3 P1 N3 106.50(10) . . ?
O3 P1 N1 112.39(11) . . ?
N3 P1 N1 117.06(11) . . ?
O3 P1 O1 99.50(10) . . ?
N3 P1 O1 111.66(11) . . ?
N1 P1 O1 108.35(11) . . ?
N2 P2 O2 111.65(12) . . ?
N2 P2 O7 107.88(11) . . ?
O2 P2 O7 98.83(11) . . ?
N2 P2 N1 116.77(11) . . ?
O2 P2 N1 109.07(11) . . ?
O7 P2 N1 111.18(12) . . ?
N3 P3 N2 117.33(11) . . ?
N3 P3 C17 107.74(11) . . ?
N2 P3 C17 109.39(12) . . ?
N3 P3 C11 107.10(11) . . ?
N2 P3 C11 109.37(12) . . ?
C17 P3 C11 105.23(11) . . ?
 
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 C3 C4 O4 72.9(4) . . . . ?
O4 C5 C6 O5 60.2(5) . . . . ?
O5 C7 C8 O6 -73.1(5) . . . . ?
O6 C9 C10 O7 71.9(4) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
P3 C11 C12 C13 174.6(3) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C12 C11 C16 C15 1.5(4) . . . . ?
P3 C11 C16 C15 -173.9(2) . . . . ?
C14 C15 C16 C11 -1.1(5) . . . . ?
C22 C17 C18 C19 -0.2(4) . . . . ?
P3 C17 C18 C19 178.0(2) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
P3 C17 C22 C21 -177.5(2) . . . . ?
C20 C21 C22 C17 -0.8(5) . . . . ?
C3 C4 O4 C5 165.7(3) . . . . ?
C6 C5 O4 C4 178.0(4) . . . . ?
C5 C6 O5 C7 -165.9(4) . . . . ?
C8 C7 O5 C6 164.0(4) . . . . ?
C10 C9 O6 C8 163.1(4) . . . . ?
C7 C8 O6 C9 77.5(6) . . . . ?
C9 C10 O7 P2 131.0(3) . . . . ?
C4 C3 O3 P1 -164.9(2) . . . . ?
C3 O3 P1 N3 179.6(2) . . . . ?
C3 O3 P1 N1 50.2(2) . . . . ?
C3 O3 P1 O1 -64.3(2) . . . . ?
P3 N3 P1 O3 -133.20(14) . . . . ?
P3 N3 P1 N1 -6.5(2) . . . . ?
P3 N3 P1 O1 119.16(15) . . . . ?
P2 N1 P1 O3 112.50(17) . . . . ?
P2 N1 P1 N3 -11.2(2) . . . . ?
P2 N1 P1 O1 -138.55(16) . . . . ?
C1 O1 P1 O3 177.3(2) . . . . ?
C1 O1 P1 N3 -70.6(2) . . . . ?
C1 O1 P1 N1 59.7(2) . . . . ?
P3 N2 P2 O2 -128.62(15) . . . . ?
P3 N2 P2 O7 123.82(16) . . . . ?
P3 N2 P2 N1 -2.2(2) . . . . ?
C2 O2 P2 N2 82.1(3) . . . . ?
C2 O2 P2 O7 -164.5(3) . . . . ?
C2 O2 P2 N1 -48.4(3) . . . . ?
C10 O7 P2 N2 176.2(2) . . . . ?
C10 O7 P2 O2 59.9(2) . . . . ?
C10 O7 P2 N1 -54.6(2) . . . . ?
P1 N1 P2 N2 15.5(2) . . . . ?
P1 N1 P2 O2 143.24(17) . . . . ?
P1 N1 P2 O7 -108.81(17) . . . . ?
P1 N3 P3 N2 18.8(2) . . . . ?
P1 N3 P3 C17 142.71(15) . . . . ?
P1 N3 P3 C11 -104.52(16) . . . . ?
P2 N2 P3 N3 -14.3(2) . . . . ?
P2 N2 P3 C17 -137.33(15) . . . . ?
P2 N2 P3 C11 107.91(16) . . . . ?
C22 C17 P3 N3 -161.0(2) . . . . ?
C18 C17 P3 N3 20.8(2) . . . . ?
C22 C17 P3 N2 -32.4(2) . . . . ?
C18 C17 P3 N2 149.4(2) . . . . ?
C22 C17 P3 C11 85.0(2) . . . . ?
C18 C17 P3 C11 -93.2(2) . . . . ?
C16 C11 P3 N3 127.7(2) . . . . ?
C12 C11 P3 N3 -47.7(3) . . . . ?
C16 C11 P3 N2 -0.4(3) . . . . ?
C12 C11 P3 N2 -175.8(2) . . . . ?
C16 C11 P3 C17 -117.8(2) . . . . ?
C12 C11 P3 C17 66.8(2) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.979
_diffrn_reflns_theta_full              27.47
_diffrn_measured_fraction_theta_full   0.979
_refine_diff_density_max    0.459
_refine_diff_density_min   -0.312
_refine_diff_density_rms    0.054
