 
data_2005slh0413
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H34 Cd N2 O4 P2 S4'
_chemical_formula_weight          777.16
 
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'
 'Cd'  'Cd'  -0.8075   1.2024
 '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                    10.7073(4)
_cell_length_b                    16.3214(4)
_cell_length_c                    19.5513(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  91.799(2)
_cell_angle_gamma                 90.00
_cell_volume                      3415.06(19)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     6749
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        fragment
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.512
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1584
_exptl_absorpt_coefficient_mu     1.013
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8230
_exptl_absorpt_correction_T_max   0.9324
_exptl_absorpt_process_details    
'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(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 95mm CCD camera on κ-goniostat' 
_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             22124
_diffrn_reflns_av_R_equivalents   0.0319
_diffrn_reflns_av_sigmaI/netI     0.0449
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.14
_diffrn_reflns_theta_max          27.49
_reflns_number_total              7757
_reflns_number_gt                 6284
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_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)+(0.0294P)²+1.9689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00096(19)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          7757
_refine_ls_number_parameters      384
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0461
_refine_ls_R_factor_gt            0.0311
_refine_ls_wR_factor_ref          0.0727
_refine_ls_wR_factor_gt           0.0663
_refine_ls_goodness_of_fit_ref    1.022
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.002
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.0059(3) 0.6208(2) -0.03344(16) 0.0445(8) Uani 1 1 d . . .
H1A H -0.0040 0.5658 -0.0141 0.067 Uiso 1 1 calc R . .
H1B H -0.0037 0.6180 -0.0834 0.067 Uiso 1 1 calc R . .
H1C H -0.0578 0.6573 -0.0154 0.067 Uiso 1 1 calc R . .
C2 C 0.3135(2) 0.71721(14) 0.05385(12) 0.0219(5) Uani 1 1 d . . .
C3 C 0.3965(2) 0.72399(16) 0.10940(14) 0.0306(6) Uani 1 1 d . . .
H3 H 0.3756 0.7004 0.1520 0.037 Uiso 1 1 calc R . .
C4 C 0.5100(2) 0.76479(16) 0.10391(15) 0.0344(6) Uani 1 1 d . . .
H4 H 0.5663 0.7690 0.1423 0.041 Uiso 1 1 calc R . .
C5 C 0.5396(2) 0.79920(15) 0.04160(15) 0.0318(6) Uani 1 1 d . . .
C6 C 0.4570(2) 0.79401(15) -0.01401(14) 0.0296(6) Uani 1 1 d . . .
H6 H 0.4774 0.8187 -0.0562 0.035 Uiso 1 1 calc R . .
C7 C 0.3450(2) 0.75297(14) -0.00831(13) 0.0244(5) Uani 1 1 d . . .
H7 H 0.2891 0.7490 -0.0468 0.029 Uiso 1 1 calc R . .
C8 C 0.7402(3) 0.8449(2) 0.0848(2) 0.0633(11) Uani 1 1 d . . .
H8A H 0.7035 0.8713 0.1244 0.095 Uiso 1 1 calc R . .
H8B H 0.8122 0.8768 0.0702 0.095 Uiso 1 1 calc R . .
H8C H 0.7674 0.7894 0.0973 0.095 Uiso 1 1 calc R . .
C9 C 0.0605(2) 0.63018(18) 0.44292(14) 0.0358(7) Uani 1 1 d . . .
H9A H 0.0400 0.6816 0.4192 0.054 Uiso 1 1 calc R . .
H9B H 0.0642 0.6397 0.4924 0.054 Uiso 1 1 calc R . .
H9C H -0.0040 0.5893 0.4318 0.054 Uiso 1 1 calc R . .
C10 C 0.3593(2) 0.55333(14) 0.34313(12) 0.0208(5) Uani 1 1 d . . .
C11 C 0.4293(2) 0.55764(16) 0.28445(12) 0.0289(6) Uani 1 1 d . . .
H11 H 0.3926 0.5800 0.2437 0.035 Uiso 1 1 calc R . .
C12 C 0.5506(2) 0.53012(17) 0.28444(13) 0.0311(6) Uani 1 1 d . . .
H12 H 0.5975 0.5343 0.2441 0.037 Uiso 1 1 calc R . .
C13 C 0.6046(2) 0.49617(14) 0.34361(12) 0.0219(5) Uani 1 1 d . . .
C14 C 0.5357(2) 0.48975(14) 0.40206(12) 0.0240(5) Uani 1 1 d . . .
H14 H 0.5717 0.4660 0.4424 0.029 Uiso 1 1 calc R . .
C15 C 0.4134(2) 0.51834(15) 0.40136(12) 0.0241(5) Uani 1 1 d . . .
H15 H 0.3661 0.5138 0.4415 0.029 Uiso 1 1 calc R . .
C16 C 0.7863(2) 0.43947(18) 0.39899(15) 0.0368(7) Uani 1 1 d . . .
H16A H 0.7838 0.4800 0.4359 0.055 Uiso 1 1 calc R . .
H16B H 0.8735 0.4265 0.3895 0.055 Uiso 1 1 calc R . .
H16C H 0.7431 0.3895 0.4129 0.055 Uiso 1 1 calc R . .
C17 C -0.1880(2) 0.66809(14) 0.30997(13) 0.0250(5) Uani 1 1 d . . .
H17 H -0.1883 0.6100 0.3122 0.030 Uiso 1 1 calc R . .
C18 C -0.2568(2) 0.71131(14) 0.35662(13) 0.0245(5) Uani 1 1 d . . .
H18 H -0.3025 0.6829 0.3901 0.029 Uiso 1 1 calc R . .
C19 C -0.2587(2) 0.79605(13) 0.35443(12) 0.0185(5) Uani 1 1 d . . .
C20 C -0.1912(2) 0.83344(14) 0.30372(12) 0.0236(5) Uani 1 1 d . . .
H20 H -0.1914 0.8914 0.2994 0.028 Uiso 1 1 calc R . .
C21 C -0.1236(2) 0.78610(14) 0.25940(12) 0.0235(5) Uani 1 1 d . . .
H21 H -0.0766 0.8129 0.2256 0.028 Uiso 1 1 calc R . .
C22 C -0.3316(2) 0.84628(14) 0.40403(12) 0.0201(5) Uani 1 1 d . . .
H22A H -0.2798 0.8931 0.4202 0.024 Uiso 1 1 calc R . .
H22B H -0.3507 0.8122 0.4442 0.024 Uiso 1 1 calc R . .
C23 C -0.4540(2) 0.87875(14) 0.37146(12) 0.0218(5) Uani 1 1 d . . .
H23A H -0.4357 0.9112 0.3302 0.026 Uiso 1 1 calc R . .
H23B H -0.5079 0.8321 0.3572 0.026 Uiso 1 1 calc R . .
C24 C -0.5230(2) 0.93239(14) 0.42212(12) 0.0208(5) Uani 1 1 d . . .
H24A H -0.5458 0.8983 0.4617 0.025 Uiso 1 1 calc R . .
H24B H -0.4655 0.9757 0.4393 0.025 Uiso 1 1 calc R . .
C25 C -0.6396(2) 0.97235(13) 0.39269(11) 0.0180(5) Uani 1 1 d . . .
C26 C -0.7299(2) 0.92969(14) 0.35448(12) 0.0230(5) Uani 1 1 d . . .
H26 H -0.7203 0.8726 0.3466 0.028 Uiso 1 1 calc R . .
C27 C -0.8337(2) 0.97043(14) 0.32804(13) 0.0231(5) Uani 1 1 d . . .
H27 H -0.8932 0.9402 0.3013 0.028 Uiso 1 1 calc R . .
C29 C -0.7683(2) 1.09083(15) 0.37544(13) 0.0282(6) Uani 1 1 d . . .
H29 H -0.7814 1.1475 0.3838 0.034 Uiso 1 1 calc R . .
C30 C -0.6613(2) 1.05503(15) 0.40243(13) 0.0258(5) Uani 1 1 d . . .
H30 H -0.6021 1.0872 0.4278 0.031 Uiso 1 1 calc R . .
N1 N -0.12150(17) 0.70412(11) 0.26201(10) 0.0202(4) Uani 1 1 d . . .
N2 N -0.85483(17) 1.05031(11) 0.33813(10) 0.0208(4) Uani 1 1 d . . .
O1 O 0.12829(15) 0.65182(11) -0.01491(8) 0.0290(4) Uani 1 1 d . . .
O2 O 0.64889(16) 0.84061(12) 0.02978(12) 0.0440(5) Uani 1 1 d . . .
O3 O 0.18069(15) 0.60063(11) 0.42114(8) 0.0282(4) Uani 1 1 d . . .
O4 O 0.72594(15) 0.47199(11) 0.33878(9) 0.0294(4) Uani 1 1 d . . .
P1 P 0.16674(6) 0.66545(4) 0.06394(3) 0.02026(13) Uani 1 1 d . . .
P2 P 0.20249(6) 0.59246(4) 0.34073(3) 0.02090(14) Uani 1 1 d . . .
S1 S 0.04157(5) 0.73843(4) 0.10764(3) 0.02254(13) Uani 1 1 d . . .
S2 S 0.19032(6) 0.56037(4) 0.11433(3) 0.02585(14) Uani 1 1 d . . .
S3 S 0.07942(5) 0.51170(3) 0.30053(3) 0.02143(13) Uani 1 1 d . . .
S4 S 0.19753(6) 0.70022(4) 0.29331(3) 0.02795(15) Uani 1 1 d . . .
Cd1 Cd 0.029336(15) 0.624602(10) 0.205228(8) 0.01801(7) 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 1.440(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.386(3) . ?
C2 C7 1.399(3) . ?
C2 P1 1.800(2) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 O2 1.378(3) . ?
C5 C6 1.382(4) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O2 1.432(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O3 1.451(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.384(3) . ?
C10 C11 1.392(3) . ?
C10 P2 1.796(2) . ?
C11 C12 1.374(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 O4 1.364(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O4 1.427(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N1 1.332(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C22 1.507(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 N1 1.339(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.534(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.507(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.383(3) . ?
C25 C26 1.390(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 N2 1.339(3) . ?
C27 H27 0.9500 . ?
C29 N2 1.336(3) . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N1 Cd1 2.3744(18) . ?
N2 Cd1 2.3623(19) 2_455 ?
O1 P1 1.5987(17) . ?
O3 P2 1.6023(18) . ?
P1 S2 1.9902(8) . ?
P1 S1 2.0042(8) . ?
P2 S4 1.9880(9) . ?
P2 S3 2.0067(8) . ?
S1 Cd1 2.6692(6) . ?
S2 Cd1 2.7241(6) . ?
S3 Cd1 2.6632(6) . ?
S4 Cd1 2.7454(6) . ?
Cd1 N2 2.3623(19) 2_445 ?
 
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 . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 P1 119.47(19) . . ?
C7 C2 P1 121.75(18) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
O2 C5 C6 115.1(3) . . ?
O2 C5 C4 124.4(3) . . ?
C6 C5 C4 120.5(2) . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.4(2) . . ?
C15 C10 P2 122.35(18) . . ?
C11 C10 P2 119.20(18) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
O4 C13 C14 124.7(2) . . ?
O4 C13 C12 115.4(2) . . ?
C14 C13 C12 119.9(2) . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 121.1(2) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 123.1(2) . . ?
N1 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 117.0(2) . . ?
C18 C19 C22 122.1(2) . . ?
C20 C19 C22 120.9(2) . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N1 C21 C20 122.9(2) . . ?
N1 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C19 C22 C23 111.98(18) . . ?
C19 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C19 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 110.66(19) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 114.32(19) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C30 C25 C26 116.5(2) . . ?
C30 C25 C24 120.7(2) . . ?
C26 C25 C24 122.8(2) . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N2 C27 C26 123.5(2) . . ?
N2 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
N2 C29 C30 123.6(2) . . ?
N2 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C25 120.1(2) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C17 N1 C21 117.3(2) . . ?
C17 N1 Cd1 118.33(14) . . ?
C21 N1 Cd1 122.63(15) . . ?
C29 N2 C27 116.4(2) . . ?
C29 N2 Cd1 117.95(15) . 2_455 ?
C27 N2 Cd1 125.63(15) . 2_455 ?
C1 O1 P1 119.74(17) . . ?
C5 O2 C8 117.5(3) . . ?
C9 O3 P2 118.27(16) . . ?
C13 O4 C16 117.27(19) . . ?
O1 P1 C2 99.14(10) . . ?
O1 P1 S2 112.47(7) . . ?
C2 P1 S2 111.16(8) . . ?
O1 P1 S1 109.78(7) . . ?
C2 P1 S1 111.44(8) . . ?
S2 P1 S1 112.16(4) . . ?
O3 P2 C10 99.71(10) . . ?
O3 P2 S4 112.42(7) . . ?
C10 P2 S4 109.76(8) . . ?
O3 P2 S3 108.96(7) . . ?
C10 P2 S3 112.25(8) . . ?
S4 P2 S3 113.01(4) . . ?
P1 S1 Cd1 86.54(3) . . ?
P1 S2 Cd1 85.31(3) . . ?
P2 S3 Cd1 86.26(3) . . ?
P2 S4 Cd1 84.39(3) . . ?
N2 Cd1 N1 84.63(6) 2_445 . ?
N2 Cd1 S3 92.04(5) 2_445 . ?
N1 Cd1 S3 100.14(5) . . ?
N2 Cd1 S1 99.02(5) 2_445 . ?
N1 Cd1 S1 90.18(5) . . ?
S3 Cd1 S1 165.557(19) . . ?
N2 Cd1 S2 94.47(5) 2_445 . ?
N1 Cd1 S2 165.70(5) . . ?
S3 Cd1 S2 94.157(19) . . ?
S1 Cd1 S2 75.837(18) . . ?
N2 Cd1 S4 162.12(5) 2_445 . ?
N1 Cd1 S4 84.46(5) . . ?
S3 Cd1 S4 76.024(19) . . ?
S1 Cd1 S4 95.13(2) . . ?
S2 Cd1 S4 99.57(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.991
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.991
_refine_diff_density_max    0.645
_refine_diff_density_min   -0.850
_refine_diff_density_rms    0.083
