#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519784.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519784
loop_
_publ_author_name
'Devillanova, Francesco'
'Aragoni, Carla'
'Arca, Massimiliano'
'Hursthouse, Michael B.'
'Huth, Susanne L.'
_publ_section_title
;
 C28H32N2O4P2S4Zn
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              238
_journal_year                    2006
_chemical_formula_sum            'C28 H32 N2 O4 P2 S4 Zn'
_chemical_formula_weight         716.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9835(3)
_cell_length_b                   17.4682(3)
_cell_length_c                   15.3010(4)
_cell_measurement_reflns_used    7368
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3164.78(13)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41858
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.8913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+3.5774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                5834
_reflns_number_total             7255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-238.cif
_cod_data_source_block           2005slh1121a
_cod_depositor_comments
;
Citation :
Devillanova, Francesco and Aragoni, Carla and Arca, Massimiliano and 
Hursthouse, Michael B. and Huth, Susanne L. (2006) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/238)

More at:
http://ecrystals.chem.soton.ac.uk/238/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519784
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'
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 . . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) . . . .
