 
data_2005slh1121a
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C28 H32 N2 O4 P2 S4 Zn'
_chemical_formula_weight          716.11
 
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'
 'Zn'  'Zn'   0.2839   1.4301
 '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                    11.9835(3)
_cell_length_b                    17.4682(3)
_cell_length_c                    15.3010(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  98.8560(10)
_cell_angle_gamma                 90.00
_cell_volume                      3164.78(13)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7368
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.503
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1480
_exptl_absorpt_coefficient_mu     1.178
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8913
_exptl_absorpt_correction_T_max   0.9221
_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    '10cm confocal mirrors'
_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             41858
_diffrn_reflns_av_R_equivalents   0.0632
_diffrn_reflns_av_sigmaI/netI     0.0523
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.08
_diffrn_reflns_theta_max          27.50
_reflns_number_total              7255
_reflns_number_gt                 5834
_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)+(0.0197P)²+3.5774P] 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      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7255
_refine_ls_number_parameters      374
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0545
_refine_ls_R_factor_gt            0.0376
_refine_ls_wR_factor_ref          0.0829
_refine_ls_wR_factor_gt           0.0756
_refine_ls_goodness_of_fit_ref    1.042
_refine_ls_restrained_S_all       1.042
_refine_ls_shift/su_max           0.001
_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 0.6222(2) 0.25026(14) 0.28055(19) 0.0282(6) Uani 1 1 d . . .
H1A H 0.6984 0.2411 0.3125 0.042 Uiso 1 1 calc R . .
H1B H 0.5801 0.2822 0.3168 0.042 Uiso 1 1 calc R . .
H1C H 0.6273 0.2765 0.2247 0.042 Uiso 1 1 calc R . .
C2 C 0.5205(2) 0.03971(13) 0.20568(16) 0.0165(5) Uani 1 1 d . . .
C3 C 0.4686(2) 0.01667(14) 0.12238(16) 0.0194(5) Uani 1 1 d . . .
H3 H 0.4906 0.0397 0.0715 0.023 Uiso 1 1 calc R . .
C4 C 0.3853(2) -0.03920(14) 0.11178(16) 0.0205(5) Uani 1 1 d . . .
H4 H 0.3507 -0.0542 0.0543 0.025 Uiso 1 1 calc R . .
C5 C 0.3532(2) -0.07298(14) 0.18620(17) 0.0201(5) Uani 1 1 d . . .
C6 C 0.4052(2) -0.05104(14) 0.27036(17) 0.0217(5) Uani 1 1 d . . .
H6 H 0.3839 -0.0746 0.3212 0.026 Uiso 1 1 calc R . .
C7 C 0.4875(2) 0.00472(14) 0.27997(16) 0.0197(5) Uani 1 1 d . . .
H7 H 0.5221 0.0196 0.3375 0.024 Uiso 1 1 calc R . .
C8 C 0.2233(3) -0.15815(17) 0.10025(19) 0.0353(7) Uani 1 1 d . . .
H8A H 0.1877 -0.1167 0.0628 0.053 Uiso 1 1 calc R . .
H8B H 0.1664 -0.1967 0.1084 0.053 Uiso 1 1 calc R . .
H8C H 0.2827 -0.1818 0.0719 0.053 Uiso 1 1 calc R . .
C9 C 1.2703(2) 0.15161(16) 0.25030(19) 0.0295(6) Uani 1 1 d . . .
H9A H 1.2607 0.1585 0.3123 0.044 Uiso 1 1 calc R . .
H9B H 1.3460 0.1685 0.2423 0.044 Uiso 1 1 calc R . .
H9C H 1.2608 0.0974 0.2343 0.044 Uiso 1 1 calc R . .
C10 C 0.9955(2) 0.25705(13) 0.12694(15) 0.0166(5) Uani 1 1 d . . .
C11 C 1.0372(2) 0.26906(16) 0.04827(19) 0.0315(7) Uani 1 1 d . . .
H11 H 1.0970 0.2378 0.0346 0.038 Uiso 1 1 calc R . .
C12 C 0.9938(3) 0.32547(16) -0.01064(19) 0.0324(7) Uani 1 1 d . . .
H12 H 1.0247 0.3337 -0.0634 0.039 Uiso 1 1 calc R . .
C13 C 0.9043(2) 0.36996(13) 0.00822(16) 0.0194(5) Uani 1 1 d . . .
C14 C 0.8579(2) 0.35642(15) 0.08372(16) 0.0238(6) Uani 1 1 d . . .
H14 H 0.7945 0.3852 0.0953 0.029 Uiso 1 1 calc R . .
C15 C 0.9045(2) 0.30019(15) 0.14316(17) 0.0238(6) Uani 1 1 d . . .
H15 H 0.8731 0.2915 0.1956 0.029 Uiso 1 1 calc R . .
C16 C 0.7696(3) 0.46682(16) -0.04321(19) 0.0333(7) Uani 1 1 d . . .
H16A H 0.7066 0.4312 -0.0423 0.050 Uiso 1 1 calc R . .
H16B H 0.7511 0.5026 -0.0926 0.050 Uiso 1 1 calc R . .
H16C H 0.7829 0.4954 0.0125 0.050 Uiso 1 1 calc R . .
C17 C 0.9552(2) -0.05485(14) 0.39802(16) 0.0232(6) Uani 1 1 d . . .
H17 H 0.8955 -0.0264 0.4167 0.028 Uiso 1 1 calc R . .
C18 C 1.0106(2) -0.10801(15) 0.45512(17) 0.0253(6) Uani 1 1 d . . .
H18 H 0.9890 -0.1155 0.5117 0.030 Uiso 1 1 calc R . .
C19 C 1.0981(2) -0.15082(13) 0.43015(16) 0.0176(5) Uani 1 1 d . . .
C20 C 1.1247(2) -0.13696(13) 0.34597(16) 0.0191(5) Uani 1 1 d . . .
H20 H 1.1833 -0.1652 0.3255 0.023 Uiso 1 1 calc R . .
C21 C 1.0659(2) -0.08222(13) 0.29251(16) 0.0173(5) Uani 1 1 d . . .
H21 H 1.0861 -0.0731 0.2358 0.021 Uiso 1 1 calc R . .
C22 C 1.1593(2) -0.20968(14) 0.49065(17) 0.0220(5) Uani 1 1 d . . .
H22A H 1.1547 -0.1957 0.5527 0.026 Uiso 1 1 calc R . .
H22B H 1.2400 -0.2101 0.4834 0.026 Uiso 1 1 calc R . .
C23 C 1.1100(2) -0.28914(14) 0.47178(17) 0.0243(6) Uani 1 1 d . . .
H23A H 1.0300 -0.2894 0.4810 0.029 Uiso 1 1 calc R . .
H23B H 1.1126 -0.3028 0.4093 0.029 Uiso 1 1 calc R . .
C24 C 0.7166(2) -0.08808(13) 0.17088(16) 0.0171(5) Uani 1 1 d . . .
H24 H 0.7001 -0.0805 0.2290 0.020 Uiso 1 1 calc R . .
C25 C 0.6521(2) -0.13972(13) 0.11684(16) 0.0197(5) Uani 1 1 d . . .
H25 H 0.5921 -0.1664 0.1375 0.024 Uiso 1 1 calc R . .
C26 C 0.6755(2) -0.15244(13) 0.03175(16) 0.0190(5) Uani 1 1 d . . .
C27 C 0.7633(2) -0.11112(14) 0.00510(16) 0.0208(5) Uani 1 1 d . . .
H27 H 0.7818 -0.1182 -0.0525 0.025 Uiso 1 1 calc R . .
C28 C 0.8239(2) -0.05968(13) 0.06250(15) 0.0184(5) Uani 1 1 d . . .
H28 H 0.8833 -0.0316 0.0430 0.022 Uiso 1 1 calc R . .
N1 N 0.98103(16) -0.04110(11) 0.31728(12) 0.0152(4) Uani 1 1 d . . .
N2 N 0.80176(16) -0.04790(10) 0.14529(12) 0.0149(4) Uani 1 1 d . . .
O1 O 0.56492(14) 0.17833(9) 0.26263(11) 0.0209(4) Uani 1 1 d . . .
O2 O 0.27175(15) -0.12780(10) 0.18462(12) 0.0259(4) Uani 1 1 d . . .
O3 O 1.18663(13) 0.19654(9) 0.19424(11) 0.0181(4) Uani 1 1 d . . .
O4 O 0.86901(16) 0.42479(10) -0.05377(11) 0.0253(4) Uani 1 1 d . . .
P1 P 0.63015(5) 0.11105(3) 0.21851(4) 0.01529(13) Uani 1 1 d . . .
P2 P 1.05570(5) 0.18382(3) 0.20256(4) 0.01492(13) Uani 1 1 d . . .
S1 S 0.75574(5) 0.07651(3) 0.31623(4) 0.01692(13) Uani 1 1 d . . .
S2 S 0.68315(5) 0.14144(4) 0.10982(4) 0.02215(14) Uani 1 1 d . . .
S3 S 1.01479(5) 0.08043(3) 0.14382(4) 0.01833(13) Uani 1 1 d . . .
S4 S 1.02287(6) 0.19458(4) 0.32280(4) 0.02168(14) Uani 1 1 d . . .
Zn1 Zn 0.88564(2) 0.035111(14) 0.228697(17) 0.01317(8) 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 1.438(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.389(3) . ?
C2 C7 1.400(3) . ?
C2 P1 1.800(2) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 O2 1.365(3) . ?
C5 C6 1.395(4) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O2 1.433(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O3 1.446(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.378(3) . ?
C10 C11 1.389(3) . ?
C10 P2 1.800(2) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 O4 1.368(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O4 1.430(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N1 1.341(3) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C22 1.498(3) . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 N1 1.346(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.519(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.509(3) 4_656 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N2 1.346(3) . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 C23 1.509(3) 4 ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 N2 1.349(3) . ?
C28 H28 0.9500 . ?
N1 Zn1 2.1070(19) . ?
N2 Zn1 2.0849(19) . ?
O1 P1 1.6155(17) . ?
O3 P2 1.6090(17) . ?
P1 S2 1.9433(8) . ?
P1 S1 2.0425(9) . ?
P2 S4 1.9487(8) . ?
P2 S3 2.0431(8) . ?
S1 Zn1 2.3200(6) . ?
S3 Zn1 2.3082(6) . ?
 
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 118.4(2) . . ?
C3 C2 P1 121.12(18) . . ?
C7 C2 P1 120.42(19) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
O2 C5 C4 124.9(2) . . ?
O2 C5 C6 115.2(2) . . ?
C4 C5 C6 119.9(2) . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
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 118.3(2) . . ?
C15 C10 P2 121.52(18) . . ?
C11 C10 P2 120.16(18) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
O4 C13 C14 125.5(2) . . ?
O4 C13 C12 114.4(2) . . ?
C14 C13 C12 120.1(2) . . ?
C13 C14 C15 119.6(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 123.3(2) . . ?
N1 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 116.8(2) . . ?
C18 C19 C22 121.2(2) . . ?
C20 C19 C22 122.0(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N1 C21 C20 122.8(2) . . ?
N1 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C19 C22 C23 111.8(2) . . ?
C19 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C19 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C26 C23 C22 110.6(2) 4_656 . ?
C26 C23 H23A 109.5 4_656 . ?
C22 C23 H23A 109.5 . . ?
C26 C23 H23B 109.5 4_656 . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N2 C24 C25 123.2(2) . . ?
N2 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 117.6(2) . . ?
C27 C26 C23 121.3(2) . 4 ?
C25 C26 C23 121.1(2) . 4 ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N2 C28 C27 122.4(2) . . ?
N2 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C17 N1 C21 117.1(2) . . ?
C17 N1 Zn1 121.77(16) . . ?
C21 N1 Zn1 120.96(15) . . ?
C24 N2 C28 117.4(2) . . ?
C24 N2 Zn1 120.03(15) . . ?
C28 N2 Zn1 122.34(15) . . ?
C1 O1 P1 117.88(15) . . ?
C5 O2 C8 117.7(2) . . ?
C9 O3 P2 118.26(15) . . ?
C13 O4 C16 117.05(19) . . ?
O1 P1 C2 99.04(10) . . ?
O1 P1 S2 113.69(7) . . ?
C2 P1 S2 115.16(8) . . ?
O1 P1 S1 104.98(7) . . ?
C2 P1 S1 108.58(8) . . ?
S2 P1 S1 113.96(4) . . ?
O3 P2 C10 98.65(10) . . ?
O3 P2 S4 113.73(7) . . ?
C10 P2 S4 114.78(8) . . ?
O3 P2 S3 104.96(7) . . ?
C10 P2 S3 107.46(8) . . ?
S4 P2 S3 115.53(4) . . ?
P1 S1 Zn1 98.84(3) . . ?
P2 S3 Zn1 101.06(3) . . ?
N2 Zn1 N1 96.72(7) . . ?
N2 Zn1 S3 101.30(5) . . ?
N1 Zn1 S3 103.55(5) . . ?
N2 Zn1 S1 105.49(6) . . ?
N1 Zn1 S1 99.87(5) . . ?
S3 Zn1 S1 141.77(2) . . ?
 
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
C7 C2 C3 C4 0.5(4) . . . . ?
P1 C2 C3 C4 178.88(18) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 O2 179.2(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
O2 C5 C6 C7 -179.0(2) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
C3 C2 C7 C6 -0.2(3) . . . . ?
P1 C2 C7 C6 -178.63(18) . . . . ?
C15 C10 C11 C12 3.6(4) . . . . ?
P2 C10 C11 C12 -179.1(2) . . . . ?
C10 C11 C12 C13 -1.7(5) . . . . ?
C11 C12 C13 O4 179.1(3) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
O4 C13 C14 C15 -177.8(2) . . . . ?
C12 C13 C14 C15 2.9(4) . . . . ?
C11 C10 C15 C14 -2.2(4) . . . . ?
P2 C10 C15 C14 -179.5(2) . . . . ?
C13 C14 C15 C10 -1.0(4) . . . . ?
N1 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 C19 C22 -179.4(2) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C22 C19 C20 C21 179.9(2) . . . . ?
C19 C20 C21 N1 -0.9(4) . . . . ?
C18 C19 C22 C23 94.6(3) . . . . ?
C20 C19 C22 C23 -84.5(3) . . . . ?
C19 C22 C23 C26 178.3(2) . . . 4_656 ?
N2 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C24 C25 C26 C23 177.5(2) . . . 4 ?
C25 C26 C27 C28 0.1(4) . . . . ?
C23 C26 C27 C28 -178.1(2) 4 . . . ?
C26 C27 C28 N2 0.6(4) . . . . ?
C18 C17 N1 C21 0.0(4) . . . . ?
C18 C17 N1 Zn1 175.4(2) . . . . ?
C20 C21 N1 C17 0.5(4) . . . . ?
C20 C21 N1 Zn1 -174.89(18) . . . . ?
C25 C24 N2 C28 -0.1(3) . . . . ?
C25 C24 N2 Zn1 175.10(18) . . . . ?
C27 C28 N2 C24 -0.5(3) . . . . ?
C27 C28 N2 Zn1 -175.64(18) . . . . ?
C4 C5 O2 C8 6.3(4) . . . . ?
C6 C5 O2 C8 -173.9(2) . . . . ?
C14 C13 O4 C16 -5.9(4) . . . . ?
C12 C13 O4 C16 173.4(3) . . . . ?
C1 O1 P1 C2 -176.94(18) . . . . ?
C1 O1 P1 S2 -54.26(19) . . . . ?
C1 O1 P1 S1 70.94(18) . . . . ?
C3 C2 P1 O1 113.4(2) . . . . ?
C7 C2 P1 O1 -68.2(2) . . . . ?
C3 C2 P1 S2 -8.2(2) . . . . ?
C7 C2 P1 S2 170.20(16) . . . . ?
C3 C2 P1 S1 -137.34(18) . . . . ?
C7 C2 P1 S1 41.1(2) . . . . ?
C9 O3 P2 C10 175.84(18) . . . . ?
C9 O3 P2 S4 53.84(19) . . . . ?
C9 O3 P2 S3 -73.37(18) . . . . ?
C15 C10 P2 O3 -142.4(2) . . . . ?
C11 C10 P2 O3 40.4(2) . . . . ?
C15 C10 P2 S4 -21.1(2) . . . . ?
C11 C10 P2 S4 161.7(2) . . . . ?
C15 C10 P2 S3 108.9(2) . . . . ?
C11 C10 P2 S3 -68.3(2) . . . . ?
O1 P1 S1 Zn1 -151.52(7) . . . . ?
C2 P1 S1 Zn1 103.32(8) . . . . ?
S2 P1 S1 Zn1 -26.49(4) . . . . ?
O3 P2 S3 Zn1 146.30(7) . . . . ?
C10 P2 S3 Zn1 -109.38(8) . . . . ?
S4 P2 S3 Zn1 20.20(5) . . . . ?
C24 N2 Zn1 N1 75.55(18) . . . . ?
C28 N2 Zn1 N1 -109.46(18) . . . . ?
C24 N2 Zn1 S3 -179.14(16) . . . . ?
C28 N2 Zn1 S3 -4.14(19) . . . . ?
C24 N2 Zn1 S1 -26.68(18) . . . . ?
C28 N2 Zn1 S1 148.32(17) . . . . ?
C17 N1 Zn1 N2 -105.09(19) . . . . ?
C21 N1 Zn1 N2 70.11(18) . . . . ?
C17 N1 Zn1 S3 151.53(18) . . . . ?
C21 N1 Zn1 S3 -33.27(18) . . . . ?
C17 N1 Zn1 S1 1.97(19) . . . . ?
C21 N1 Zn1 S1 177.18(17) . . . . ?
P2 S3 Zn1 N2 160.45(6) . . . . ?
P2 S3 Zn1 N1 -99.71(6) . . . . ?
P2 S3 Zn1 S1 26.52(5) . . . . ?
P1 S1 Zn1 N2 -57.25(6) . . . . ?
P1 S1 Zn1 N1 -157.12(6) . . . . ?
P1 S1 Zn1 S3 75.63(5) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.421
_refine_diff_density_min   -0.412
_refine_diff_density_rms    0.086
