# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_1



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C11 H23 N2 P S2'

_chemical_formula_sum            
'C11 H23 N2 P S2'

_chemical_formula_weight         278.40



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'
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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   'P 21/n'

_symmetry_space_group_name_Hall  -P2ybn





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                   11.2004(12)

_cell_length_b                   11.8057(13)

_cell_length_c                   11.9727(13)

_cell_angle_alpha                90.00

_cell_angle_beta                 107.720(2)

_cell_angle_gamma                90.00

_cell_volume                     1508.0(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    7180

_cell_measurement_theta_min      2.18

_cell_measurement_theta_max      25.36



_exptl_crystal_description       Prism

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.36

_exptl_crystal_size_mid          0.23

_exptl_crystal_size_min          0.22

_exptl_crystal_density_meas      .

_exptl_crystal_density_diffrn    1.226

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             600

_exptl_absorpt_coefficient_mu    0.439

_exptl_absorpt_correction_type   none

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   ?



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      298(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart APEX AXS CCD area detector'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 0.83

_diffrn_reflns_number            12173

_diffrn_reflns_av_R_equivalents  0.0349

_diffrn_reflns_av_unetI/netI     0.0251

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -14

_diffrn_reflns_limit_k_max       14

_diffrn_reflns_limit_l_min       -14

_diffrn_reflns_limit_l_max       14

_diffrn_reflns_theta_min         2.18

_diffrn_reflns_theta_max         25.38

_reflns_number_total             2766

_reflns_number_gt                2331

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'

_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'

_computing_data_reduction        'SAINT V 6.23A (Bruker, 1999)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'

_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'

_solved_by                       'Simon Hernandez-Ortega'



_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)+(0.0745P)²] 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     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         2766

_refine_ls_number_parameters     152

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0427

_refine_ls_R_factor_gt           0.0373

_refine_ls_wR_factor_ref         0.1063

_refine_ls_wR_factor_gt          0.1032

_refine_ls_goodness_of_fit_ref   1.000

_refine_ls_restrained_S_all      1.001

_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







































S1 S 0.70673(6) 0.32117(4) 0.48000(5) 0.0641(2) Uani 1 1 d . . .
S2 S 0.86189(5) -0.06305(4) 0.35572(4) 0.05683(18) Uani 1 1 d . . .
P1 P 0.79013(4) 0.08602(4) 0.36011(4) 0.04475(16) Uani 1 1 d . . .
N1 N 0.82081(15) 0.11951(13) 0.50415(12) 0.0482(4) Uani 1 1 d D . .
H1 H 0.8790(15) 0.0763(15) 0.5503(15) 0.058 Uiso 1 1 d D . .
N2 N 0.80492(15) 0.20046(13) 0.67200(12) 0.0491(4) Uani 1 1 d . . .
C1 C 0.78049(17) 0.20914(15) 0.55630(15) 0.0450(4) Uani 1 1 d . . .
C3 C 0.8558(2) 0.10082(18) 0.74341(16) 0.0604(5) Uani 1 1 d . . .
H3A H 0.9457 0.0952 0.7581 0.072 Uiso 1 1 calc R . .
H3B H 0.8165 0.0319 0.7054 0.072 Uiso 1 1 calc R . .
C4 C 0.8243(2) 0.1219(2) 0.85652(18) 0.0719(6) Uani 1 1 d . . .
H4A H 0.7419 0.0926 0.8514 0.086 Uiso 1 1 calc R . .
H4B H 0.8859 0.0872 0.9228 0.086 Uiso 1 1 calc R . .
C5 C 0.8277(2) 0.2484(2) 0.86696(17) 0.0664(6) Uani 1 1 d . . .
H5A H 0.9131 0.2752 0.8996 0.080 Uiso 1 1 calc R . .
H5B H 0.7787 0.2739 0.9165 0.080 Uiso 1 1 calc R . .
C6 C 0.7711(2) 0.29005(18) 0.74237(16) 0.0582(5) Uani 1 1 d . . .
H6A H 0.6808 0.2978 0.7229 0.070 Uiso 1 1 calc R . .
H6B H 0.8067 0.3623 0.7307 0.070 Uiso 1 1 calc R . .
C7 C 0.85759(19) 0.19656(17) 0.29068(16) 0.0535(5) Uani 1 1 d . . .
H7 H 0.8005 0.2616 0.2748 0.064 Uiso 1 1 calc R . .
C8 C 0.9825(2) 0.2349(2) 0.3724(2) 0.0754(6) Uani 1 1 d . . .
H8A H 1.0400 0.1724 0.3887 0.113 Uiso 1 1 calc R . .
H8B H 0.9715 0.2619 0.4442 0.113 Uiso 1 1 calc R . .
H8C H 1.0153 0.2948 0.3360 0.113 Uiso 1 1 calc R . .
C9 C 0.8723(3) 0.1563(2) 0.1738(2) 0.0820(7) Uani 1 1 d . . .
H9A H 0.9056 0.2168 0.1386 0.123 Uiso 1 1 calc R . .
H9B H 0.7921 0.1340 0.1221 0.123 Uiso 1 1 calc R . .
H9C H 0.9286 0.0929 0.1875 0.123 Uiso 1 1 calc R . .
C10 C 0.61901(19) 0.08667(18) 0.29877(18) 0.0593(5) Uani 1 1 d . . .
H10 H 0.5892 0.1625 0.3103 0.071 Uiso 1 1 calc R . .
C11 C 0.5778(2) 0.0627(3) 0.1680(2) 0.0906(8) Uani 1 1 d . . .
H11A H 0.6157 -0.0064 0.1534 0.136 Uiso 1 1 calc R . .
H11B H 0.6033 0.1239 0.1277 0.136 Uiso 1 1 calc R . .
H11C H 0.4882 0.0553 0.1401 0.136 Uiso 1 1 calc R . .
C12 C 0.5636(2) 0.0035(2) 0.3655(2) 0.0841(7) Uani 1 1 d . . .
H12A H 0.4757 -0.0053 0.3259 0.126 Uiso 1 1 calc R . .
H12B H 0.5754 0.0314 0.4434 0.126 Uiso 1 1 calc R . .
H12C H 0.6047 -0.0684 0.3695 0.126 Uiso 1 1 calc R . .






_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







































S1 C1 1.6753(18) . ?
S2 P1 1.9421(7) . ?
P1 N1 1.6993(15) . ?
P1 C7 1.830(2) . ?
P1 C10 1.832(2) . ?
N1 C1 1.373(2) . ?
N1 H1 0.878(9) . ?
N2 C1 1.332(2) . ?
N2 C3 1.464(2) . ?
N2 C6 1.472(2) . ?
C3 C4 1.520(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.497(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.514(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.512(3) . ?
C7 C9 1.534(3) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.513(3) . ?
C10 C11 1.518(3) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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











































































N1 P1 C7 108.13(9) . . ?
N1 P1 C10 105.65(9) . . ?
C7 P1 C10 109.95(9) . . ?
N1 P1 S2 106.31(6) . . ?
C7 P1 S2 113.73(7) . . ?
C10 P1 S2 112.58(7) . . ?
C1 N1 P1 130.38(12) . . ?
C1 N1 H1 116.4(14) . . ?
P1 N1 H1 112.7(13) . . ?
C1 N2 C3 126.13(15) . . ?
C1 N2 C6 122.20(15) . . ?
C3 N2 C6 111.44(14) . . ?
N2 C1 N1 114.95(15) . . ?
N2 C1 S1 122.62(13) . . ?
N1 C1 S1 122.44(13) . . ?
N2 C3 C4 103.52(16) . . ?
N2 C3 H3A 111.1 . . ?
C4 C3 H3A 111.1 . . ?
N2 C3 H3B 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 103.35(18) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C4 C5 C6 104.44(17) . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5B 110.9 . . ?
C6 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
N2 C6 C5 103.10(17) . . ?
N2 C6 H6A 111.1 . . ?
C5 C6 H6A 111.1 . . ?
N2 C6 H6B 111.1 . . ?
C5 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
C8 C7 C9 110.35(19) . . ?
C8 C7 P1 110.40(14) . . ?
C9 C7 P1 111.55(15) . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
P1 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 112.2(2) . . ?
C12 C10 P1 109.43(15) . . ?
C11 C10 P1 111.44(16) . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
P1 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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




























C7 P1 N1 C1 65.0(2) . . . . ?
C10 P1 N1 C1 -52.71(19) . . . . ?
S2 P1 N1 C1 -172.54(16) . . . . ?
C3 N2 C1 N1 -7.6(3) . . . . ?
C6 N2 C1 N1 178.48(17) . . . . ?
C3 N2 C1 S1 172.67(17) . . . . ?
C6 N2 C1 S1 -1.2(3) . . . . ?
P1 N1 C1 N2 169.22(14) . . . . ?
P1 N1 C1 S1 -11.0(3) . . . . ?
C1 N2 C3 C4 -161.82(19) . . . . ?
C6 N2 C3 C4 12.6(2) . . . . ?
N2 C3 C4 C5 -31.0(2) . . . . ?
C3 C4 C5 C6 38.2(2) . . . . ?
C1 N2 C6 C5 -174.68(18) . . . . ?
C3 N2 C6 C5 10.6(2) . . . . ?
C4 C5 C6 N2 -30.1(2) . . . . ?
N1 P1 C7 C8 38.60(17) . . . . ?
C10 P1 C7 C8 153.48(15) . . . . ?
S2 P1 C7 C8 -79.23(16) . . . . ?
N1 P1 C7 C9 161.67(16) . . . . ?
C10 P1 C7 C9 -83.45(18) . . . . ?
S2 P1 C7 C9 43.85(18) . . . . ?
N1 P1 C10 C12 -57.66(17) . . . . ?
C7 P1 C10 C12 -174.12(15) . . . . ?
S2 P1 C10 C12 57.95(17) . . . . ?
N1 P1 C10 C11 177.61(17) . . . . ?
C7 P1 C10 C11 61.15(19) . . . . ?
S2 P1 C10 C11 -66.78(18) . . . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A

N1 H1 S2 0.878(9) 2.779(15) 3.5014(17) 140.5(17) 3_756



_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        25.38

_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         0.381

_refine_diff_density_min         -0.174

_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 986590'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H44 N4 P2 S4 Zn'
_chemical_formula_sum            'C22 H44 N4 P2 S4 Zn'
_chemical_formula_weight         620.16

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'
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)/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                   15.324(3)
_cell_length_b                   15.069(3)
_cell_length_c                   13.756(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.624(4)
_cell_angle_gamma                90.00
_cell_volume                     3111.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    381
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.29

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.3891
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_process_details   
;
A. C. T. North, D. C. Phillips and F. S. Mathews,
Acta. Crystallogr. Sect A, 1968, 24, 351-359. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42582
_diffrn_reflns_av_R_equivalents  0.1954
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5483
_reflns_number_gt                3691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker 2000)'
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    'Ortep-3 for Windows 2.02'

_refine_special_details          
; 
A disorder iPr substituent was refined in two major contributors as well
as one carbon atom of other iPr substituent. The ratio of site occupational
factor is 0.50/0.50. 39 parameters were restraint; 24 parametres for SIMU, 
7 for DELU and 8 for SAME/SADI instructions on refinement cycles.

 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)+(0.0050P)²+0.0400P] 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         5483
_refine_ls_number_parameters     346
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30437(3) 0.04489(3) 0.21474(3) 0.02412(16) Uani 1 1 d . . .
P1 P 0.10319(8) -0.00085(8) 0.29971(9) 0.0308(3) Uani 1 1 d . . .
P2 P 0.54205(7) 0.11759(8) 0.27193(8) 0.0203(3) Uani 1 1 d . . .
S1 S 0.23956(7) -0.05397(8) 0.30778(8) 0.0286(3) Uani 1 1 d . A .
S2 S 0.17170(7) 0.11863(8) 0.12419(8) 0.0304(3) Uani 1 1 d . A .
S3 S 0.40493(7) 0.15966(8) 0.28411(8) 0.0291(3) Uani 1 1 d . . .
S4 S 0.38815(7) -0.04980(8) 0.13690(8) 0.0250(3) Uani 1 1 d . . .
N1 N 0.0372(2) 0.0260(2) 0.2036(3) 0.0274(9) Uani 1 1 d . A .
N2 N -0.0208(2) 0.0992(2) 0.0749(3) 0.0286(9) Uani 1 1 d . A .
N3 N 0.5569(2) 0.0531(2) 0.1915(2) 0.0222(8) Uani 1 1 d . . .
N4 N 0.5670(2) -0.0663(2) 0.1047(2) 0.0200(8) Uani 1 1 d . . .
C1 C 0.1194(7) 0.1137(8) 0.3531(8) 0.032(3) Uani 0.508(4) 1 d PDU A 1
H1 H 0.1330 0.1520 0.3005 0.039 Uiso 0.508(4) 1 calc PR A 1
C2 C 0.0216(6) 0.1448(6) 0.3720(7) 0.048(3) Uani 0.508(4) 1 d PDU A 1
H2A H 0.0065 0.1101 0.4249 0.072 Uiso 0.508(4) 1 calc PR A 1
H2B H -0.0225 0.1359 0.3126 0.072 Uiso 0.508(4) 1 calc PR A 1
H2C H 0.0237 0.2064 0.3898 0.072 Uiso 0.508(4) 1 calc PR A 1
C3 C 0.2011(7) 0.1177(7) 0.4393(7) 0.051(3) Uani 0.508(4) 1 d PDU A 1
H3A H 0.2048 0.1755 0.4692 0.076 Uiso 0.508(4) 1 calc PR A 1
H3B H 0.2542 0.1064 0.4144 0.076 Uiso 0.508(4) 1 calc PR A 1
H3C H 0.1951 0.0737 0.4881 0.076 Uiso 0.508(4) 1 calc PR A 1
C1A C 0.1005(7) 0.0779(6) 0.3933(7) 0.024(3) Uani 0.492(4) 1 d PDU A 2
H1A H 0.0392 0.0959 0.3940 0.029 Uiso 0.492(4) 1 calc PR A 2
C2A C 0.1426(6) 0.0404(7) 0.4867(6) 0.035(3) Uani 0.492(4) 1 d PDU A 2
H2A1 H 0.2029 0.0247 0.4847 0.053 Uiso 0.492(4) 1 calc PR A 2
H2A2 H 0.1106 -0.0116 0.4996 0.053 Uiso 0.492(4) 1 calc PR A 2
H2A3 H 0.1424 0.0831 0.5385 0.053 Uiso 0.492(4) 1 calc PR A 2
C3A C 0.1567(7) 0.1576(8) 0.3748(9) 0.037(3) Uani 0.492(4) 1 d PDU A 2
H3A1 H 0.1531 0.2030 0.4228 0.055 Uiso 0.492(4) 1 calc PR A 2
H3A2 H 0.1347 0.1803 0.3093 0.055 Uiso 0.492(4) 1 calc PR A 2
H3A3 H 0.2176 0.1395 0.3808 0.055 Uiso 0.492(4) 1 calc PR A 2
C4 C 0.0277(3) -0.0859(4) 0.3386(3) 0.0487(15) Uani 1 1 d DU A .
H4 H -0.0299 -0.0590 0.3418 0.058 Uiso 1 1 calc R B 1
C5 C 0.0140(3) -0.1671(4) 0.2762(4) 0.0611(16) Uani 1 1 d DU . .
H5A H 0.0707 -0.1915 0.2712 0.092 Uiso 1 1 calc R A .
H5B H -0.0187 -0.1522 0.2112 0.092 Uiso 1 1 calc R . .
H5C H -0.0189 -0.2099 0.3059 0.092 Uiso 1 1 calc R . .
C6 C 0.0800(5) -0.0984(6) 0.4381(6) 0.035(2) Uani 0.508(4) 1 d PDU A 1
H6A H 0.0513 -0.1411 0.4727 0.053 Uiso 0.508(4) 1 calc PR A 1
H6B H 0.0850 -0.0429 0.4731 0.053 Uiso 0.508(4) 1 calc PR A 1
H6C H 0.1384 -0.1193 0.4341 0.053 Uiso 0.508(4) 1 calc PR A 1
C6A C -0.0821(5) -0.0695(7) 0.3413(6) 0.047(3) Uani 0.492(4) 1 d PDU A 2
H6A1 H -0.1066 -0.1229 0.3629 0.071 Uiso 0.492(4) 1 calc PR A 2
H6A2 H -0.1140 -0.0541 0.2760 0.071 Uiso 0.492(4) 1 calc PR A 2
H6A3 H -0.0873 -0.0222 0.3865 0.071 Uiso 0.492(4) 1 calc PR A 2
C7 C 0.0572(3) 0.0760(3) 0.1393(3) 0.0250(11) Uani 1 1 d . . .
C8 C -0.1241(3) 0.0819(3) 0.0828(4) 0.0401(14) Uani 1 1 d . . .
H8A H -0.1435 0.0243 0.0553 0.048 Uiso 1 1 calc R A .
H8B H -0.1297 0.0830 0.1518 0.048 Uiso 1 1 calc R . .
C9 C -0.1815(3) 0.1551(3) 0.0248(3) 0.0356(13) Uani 1 1 d . A .
H9A H -0.2417 0.1357 -0.0030 0.043 Uiso 1 1 calc R . .
H9B H -0.1827 0.2089 0.0633 0.043 Uiso 1 1 calc R . .
C10 C -0.1253(3) 0.1634(3) -0.0509(3) 0.0395(13) Uani 1 1 d . . .
H10A H -0.1363 0.2207 -0.0831 0.047 Uiso 1 1 calc R A .
H10B H -0.1429 0.1180 -0.1010 0.047 Uiso 1 1 calc R . .
C11 C -0.0150(3) 0.1535(3) -0.0041(3) 0.0388(13) Uani 1 1 d . A .
H11A H 0.0164 0.1254 -0.0505 0.047 Uiso 1 1 calc R . .
H11B H 0.0126 0.2101 0.0171 0.047 Uiso 1 1 calc R . .
C12 C 0.6136(3) 0.2167(3) 0.2574(3) 0.0223(10) Uani 1 1 d . . .
H12 H 0.6107 0.2568 0.3127 0.027 Uiso 1 1 calc R . .
C13 C 0.5687(3) 0.2614(3) 0.1675(3) 0.0424(14) Uani 1 1 d . . .
H13A H 0.5940 0.3194 0.1644 0.064 Uiso 1 1 calc R . .
H13B H 0.5064 0.2668 0.1681 0.064 Uiso 1 1 calc R . .
H13C H 0.5761 0.2275 0.1106 0.064 Uiso 1 1 calc R . .
C14 C 0.7235(3) 0.1946(3) 0.2626(3) 0.0323(12) Uani 1 1 d . . .
H14A H 0.7293 0.1521 0.2123 0.049 Uiso 1 1 calc R . .
H14B H 0.7494 0.1709 0.3268 0.049 Uiso 1 1 calc R . .
H14C H 0.7538 0.2483 0.2518 0.049 Uiso 1 1 calc R . .
C15 C 0.6038(3) 0.0651(3) 0.3763(3) 0.0250(11) Uani 1 1 d . . .
H15 H 0.6630 0.0500 0.3645 0.030 Uiso 1 1 calc R . .
C16 C 0.6122(3) 0.1283(3) 0.4559(3) 0.0369(13) Uani 1 1 d . . .
H16A H 0.5540 0.1460 0.4642 0.055 Uiso 1 1 calc R . .
H16B H 0.6443 0.1794 0.4404 0.055 Uiso 1 1 calc R . .
H16C H 0.6439 0.1017 0.5161 0.055 Uiso 1 1 calc R . .
C17 C 0.5514(3) -0.0223(3) 0.3897(3) 0.0372(13) Uani 1 1 d . . .
H17A H 0.5806 -0.0524 0.4489 0.056 Uiso 1 1 calc R . .
H17B H 0.5501 -0.0603 0.3334 0.056 Uiso 1 1 calc R . .
H17C H 0.4916 -0.0076 0.3950 0.056 Uiso 1 1 calc R . .
C18 C 0.5118(3) -0.0153(3) 0.1480(3) 0.0196(10) Uani 1 1 d . . .
C19 C 0.5316(3) -0.1438(3) 0.0480(3) 0.0254(11) Uani 1 1 d . . .
H19A H 0.4845 -0.1289 -0.0081 0.031 Uiso 1 1 calc R . .
H19B H 0.5107 -0.1884 0.0887 0.031 Uiso 1 1 calc R . .
C20 C 0.6225(3) -0.1736(3) 0.0138(3) 0.0282(11) Uani 1 1 d . . .
H20A H 0.6234 -0.2378 0.0090 0.034 Uiso 1 1 calc R . .
H20B H 0.6219 -0.1498 -0.0518 0.034 Uiso 1 1 calc R . .
C21 C 0.7105(3) -0.1422(3) 0.0860(3) 0.0281(11) Uani 1 1 d . . .
H21A H 0.7272 -0.1809 0.1431 0.034 Uiso 1 1 calc R . .
H21B H 0.7601 -0.1359 0.0523 0.034 Uiso 1 1 calc R . .
C22 C 0.6748(3) -0.0526(3) 0.1130(3) 0.0267(11) Uani 1 1 d . . .
H22A H 0.6861 -0.0069 0.0674 0.032 Uiso 1 1 calc R . .
H22B H 0.7032 -0.0356 0.1799 0.032 Uiso 1 1 calc R . .


_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
Zn1 S1 2.3143(13) . ?
Zn1 S4 2.3204(12) . ?
Zn1 S3 2.3841(12) . ?
Zn1 S2 2.4289(12) . ?
P1 N1 1.548(3) . ?
P1 C1A 1.757(9) . ?
P1 C1 1.872(12) . ?
P1 C4 1.875(5) . ?
P1 S1 2.2195(16) . ?
P2 N3 1.523(3) . ?
P2 C15 1.742(4) . ?
P2 C12 1.887(4) . ?
P2 S3 2.2331(16) . ?
S2 C7 1.918(4) . ?
S4 C18 1.941(4) . ?
N1 C7 1.246(5) . ?
N2 C7 1.382(5) . ?
N2 C11 1.378(5) . ?
N2 C8 1.629(5) . ?
N3 C18 1.316(5) . ?
N4 C18 1.366(5) . ?
N4 C19 1.448(5) . ?
N4 C22 1.646(5) . ?
C1 C3 1.543(11) . ?
C1 C2 1.640(12) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1A C2A 1.433(11) . ?
C1A C3A 1.528(12) . ?
C1A H1A 0.9800 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C4 C6 1.451(8) . ?
C4 C5 1.485(7) . ?
C4 C6A 1.708(8) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C8 C9 1.532(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.485(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.689(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.454(5) . ?
C12 C14 1.704(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.437(6) . ?
C15 C17 1.573(6) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.620(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.578(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.530(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
S1 Zn1 S4 101.44(5) . . ?
S1 Zn1 S3 124.09(4) . . ?
S4 Zn1 S3 104.93(4) . . ?
S1 Zn1 S2 99.78(4) . . ?
S4 Zn1 S2 121.90(4) . . ?
S3 Zn1 S2 106.27(5) . . ?
N1 P1 C1A 109.9(3) . . ?
N1 P1 C1 96.1(3) . . ?
C1A P1 C1 27.3(4) . . ?
N1 P1 C4 95.08(19) . . ?
C1A P1 C4 98.4(4) . . ?
C1 P1 C4 124.0(4) . . ?
N1 P1 S1 125.69(15) . . ?
C1A P1 S1 111.6(3) . . ?
C1 P1 S1 105.3(3) . . ?
C4 P1 S1 111.59(16) . . ?
N3 P2 C15 99.97(19) . . ?
N3 P2 C12 104.64(19) . . ?
C15 P2 C12 102.46(18) . . ?
N3 P2 S3 121.04(13) . . ?
C15 P2 S3 115.49(16) . . ?
C12 P2 S3 111.04(14) . . ?
P1 S1 Zn1 104.17(6) . . ?
C7 S2 Zn1 118.72(14) . . ?
P2 S3 Zn1 107.82(5) . . ?
C18 S4 Zn1 114.91(13) . . ?
C7 N1 P1 123.6(3) . . ?
C7 N2 C11 118.1(4) . . ?
C7 N2 C8 130.1(3) . . ?
C11 N2 C8 111.5(3) . . ?
C18 N3 P2 133.5(3) . . ?
C18 N4 C19 119.4(3) . . ?
C18 N4 C22 126.9(3) . . ?
C19 N4 C22 113.6(3) . . ?
C3 C1 C2 119.5(8) . . ?
C3 C1 P1 111.2(7) . . ?
C2 C1 P1 105.8(7) . . ?
C3 C1 H1 106.6 . . ?
C2 C1 H1 106.6 . . ?
P1 C1 H1 106.6 . . ?
C2A C1A C3A 107.0(8) . . ?
C2A C1A P1 108.6(7) . . ?
C3A C1A P1 108.2(8) . . ?
C2A C1A H1A 111.0 . . ?
C3A C1A H1A 111.0 . . ?
P1 C1A H1A 111.0 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C6 C4 C5 115.2(5) . . ?
C6 C4 C6A 111.0(5) . . ?
C5 C4 C6A 96.1(5) . . ?
C6 C4 P1 95.9(4) . . ?
C5 C4 P1 114.9(3) . . ?
C6A C4 P1 125.0(5) . . ?
C6 C4 H4 110.0 . . ?
C5 C4 H4 110.0 . . ?
C6A C4 H4 16.2 . . ?
P1 C4 H4 110.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
C4 C6A H6A1 109.5 . . ?
C4 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4 C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N1 C7 N2 107.6(4) . . ?
N1 C7 S2 129.8(3) . . ?
N2 C7 S2 122.6(3) . . ?
C9 C8 N2 108.3(4) . . ?
C9 C8 H8A 110.0 . . ?
N2 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
N2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C8 94.1(4) . . ?
C10 C9 H9A 112.9 . . ?
C8 C9 H9A 112.9 . . ?
C10 C9 H9B 112.9 . . ?
C8 C9 H9B 112.9 . . ?
H9A C9 H9B 110.3 . . ?
C9 C10 C11 113.8(4) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 C10 97.7(4) . . ?
N2 C11 H11A 112.2 . . ?
C10 C11 H11A 112.2 . . ?
N2 C11 H11B 112.2 . . ?
C10 C11 H11B 112.2 . . ?
H11A C11 H11B 109.8 . . ?
C13 C12 C14 114.9(4) . . ?
C13 C12 P2 105.8(3) . . ?
C14 C12 P2 115.6(3) . . ?
C13 C12 H12 106.7 . . ?
C14 C12 H12 106.7 . . ?
P2 C12 H12 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 115.8(4) . . ?
C16 C15 P2 106.1(3) . . ?
C17 C15 P2 105.8(3) . . ?
C16 C15 H15 109.7 . . ?
C17 C15 H15 109.7 . . ?
P2 C15 H15 109.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 N4 109.0(3) . . ?
N3 C18 S4 131.3(3) . . ?
N4 C18 S4 119.7(3) . . ?
N4 C19 C20 97.4(3) . . ?
N4 C19 H19A 112.3 . . ?
C20 C19 H19A 112.3 . . ?
N4 C19 H19B 112.3 . . ?
C20 C19 H19B 112.3 . . ?
H19A C19 H19B 109.9 . . ?
C21 C20 C19 114.3(3) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 96.6(3) . . ?
C22 C21 H21A 112.4 . . ?
C20 C21 H21A 112.4 . . ?
C22 C21 H21B 112.4 . . ?
C20 C21 H21B 112.4 . . ?
H21A C21 H21B 110.0 . . ?
C21 C22 N4 106.0(3) . . ?
C21 C22 H22A 110.5 . . ?
N4 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
N4 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?

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
N1 P1 S1 Zn1 50.15(19) . . . . ?
C1A P1 S1 Zn1 -87.2(4) . . . . ?
C1 P1 S1 Zn1 -59.2(4) . . . . ?
C4 P1 S1 Zn1 163.82(17) . . . . ?
S4 Zn1 S1 P1 -142.40(5) . . . . ?
S3 Zn1 S1 P1 100.57(6) . . . . ?
S2 Zn1 S1 P1 -16.81(6) . . . . ?
S1 Zn1 S2 C7 -5.12(16) . . . . ?
S4 Zn1 S2 C7 105.03(16) . . . . ?
S3 Zn1 S2 C7 -135.12(15) . . . . ?
N3 P2 S3 Zn1 26.14(17) . . . . ?
C15 P2 S3 Zn1 -94.58(16) . . . . ?
C12 P2 S3 Zn1 149.34(13) . . . . ?
S1 Zn1 S3 P2 104.87(6) . . . . ?
S4 Zn1 S3 P2 -10.50(6) . . . . ?
S2 Zn1 S3 P2 -140.85(6) . . . . ?
S1 Zn1 S4 C18 -129.58(13) . . . . ?
S3 Zn1 S4 C18 0.64(13) . . . . ?
S2 Zn1 S4 C18 121.13(13) . . . . ?
C1A P1 N1 C7 87.7(5) . . . . ?
C1 P1 N1 C7 63.5(5) . . . . ?
C4 P1 N1 C7 -171.5(4) . . . . ?
S1 P1 N1 C7 -50.2(4) . . . . ?
C15 P2 N3 C18 93.9(4) . . . . ?
C12 P2 N3 C18 -160.3(4) . . . . ?
S3 P2 N3 C18 -34.2(4) . . . . ?
N1 P1 C1 C3 -165.5(7) . . . . ?
C1A P1 C1 C3 71.7(12) . . . . ?
C4 P1 C1 C3 94.2(8) . . . . ?
S1 P1 C1 C3 -35.9(8) . . . . ?
N1 P1 C1 C2 63.4(7) . . . . ?
C1A P1 C1 C2 -59.4(10) . . . . ?
C4 P1 C1 C2 -36.9(8) . . . . ?
S1 P1 C1 C2 -167.0(5) . . . . ?
N1 P1 C1A C2A 164.6(6) . . . . ?
C1 P1 C1A C2A -132.7(14) . . . . ?
C4 P1 C1A C2A 66.1(7) . . . . ?
S1 P1 C1A C2A -51.2(8) . . . . ?
N1 P1 C1A C3A -79.6(7) . . . . ?
C1 P1 C1A C3A -16.9(9) . . . . ?
C4 P1 C1A C3A -178.1(6) . . . . ?
S1 P1 C1A C3A 64.6(7) . . . . ?
N1 P1 C4 C6 -168.6(4) . . . . ?
C1A P1 C4 C6 -57.6(5) . . . . ?
C1 P1 C4 C6 -67.8(6) . . . . ?
S1 P1 C4 C6 59.7(4) . . . . ?
N1 P1 C4 C5 70.1(4) . . . . ?
C1A P1 C4 C5 -178.8(5) . . . . ?
C1 P1 C4 C5 170.9(4) . . . . ?
S1 P1 C4 C5 -61.6(4) . . . . ?
N1 P1 C4 C6A -47.9(5) . . . . ?
C1A P1 C4 C6A 63.2(6) . . . . ?
C1 P1 C4 C6A 53.0(6) . . . . ?
S1 P1 C4 C6A -179.6(4) . . . . ?
P1 N1 C7 N2 -168.5(3) . . . . ?
P1 N1 C7 S2 11.1(6) . . . . ?
C11 N2 C7 N1 -178.9(4) . . . . ?
C8 N2 C7 N1 9.1(6) . . . . ?
C11 N2 C7 S2 1.5(6) . . . . ?
C8 N2 C7 S2 -170.5(3) . . . . ?
Zn1 S2 C7 N1 15.9(5) . . . . ?
Zn1 S2 C7 N2 -164.6(3) . . . . ?
C7 N2 C8 C9 152.8(4) . . . . ?
C11 N2 C8 C9 -19.6(5) . . . . ?
N2 C8 C9 C10 33.2(4) . . . . ?
C8 C9 C10 C11 -38.3(5) . . . . ?
C7 N2 C11 C10 -177.2(4) . . . . ?
C8 N2 C11 C10 -3.8(4) . . . . ?
C9 C10 C11 N2 28.6(5) . . . . ?
N3 P2 C12 C13 72.7(3) . . . . ?
C15 P2 C12 C13 176.7(3) . . . . ?
S3 P2 C12 C13 -59.5(3) . . . . ?
N3 P2 C12 C14 -55.6(3) . . . . ?
C15 P2 C12 C14 48.4(3) . . . . ?
S3 P2 C12 C14 172.2(2) . . . . ?
N3 P2 C15 C16 167.6(3) . . . . ?
C12 P2 C15 C16 60.1(3) . . . . ?
S3 P2 C15 C16 -60.8(3) . . . . ?
N3 P2 C15 C17 -68.9(3) . . . . ?
C12 P2 C15 C17 -176.5(3) . . . . ?
S3 P2 C15 C17 62.7(3) . . . . ?
P2 N3 C18 N4 -160.9(3) . . . . ?
P2 N3 C18 S4 19.7(6) . . . . ?
C19 N4 C18 N3 -177.2(3) . . . . ?
C22 N4 C18 N3 5.7(5) . . . . ?
C19 N4 C18 S4 2.2(5) . . . . ?
C22 N4 C18 S4 -174.9(3) . . . . ?
Zn1 S4 C18 N3 -0.6(4) . . . . ?
Zn1 S4 C18 N4 -179.9(2) . . . . ?
C18 N4 C19 C20 178.3(3) . . . . ?
C22 N4 C19 C20 -4.3(4) . . . . ?
N4 C19 C20 C21 25.9(4) . . . . ?
C19 C20 C21 C22 -36.1(4) . . . . ?
C20 C21 C22 N4 29.4(4) . . . . ?
C18 N4 C22 C21 159.6(4) . . . . ?
C19 N4 C22 C21 -17.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 986591'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H44 N4 O2 P2 S2 Zn'
_chemical_formula_sum            'C22 H44 N4 O2 P2 S2 Zn'
_chemical_formula_weight         588.04

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3217(19)
_cell_length_b                   11.081(2)
_cell_length_c                   13.944(3)
_cell_angle_alpha                79.689(3)
_cell_angle_beta                 86.905(3)
_cell_angle_gamma                64.540(3)
_cell_volume                     1416.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    276
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.24

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_process_details   
;
SADABS: Area-Detector Absorption Correction; 
Siemens Industrial Automation, Inc.:Madison, WI, 1996
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16515
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4707
_reflns_number_gt                4463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Ortep-3 for Windows 2.02'

_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)+(0.0500P)²+1.6000P] 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         4707
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Zn1 Zn 0.75892(3) 0.24479(3) 0.23824(2) 0.01522(13) Uani 1 1 d . . .
P1 P 0.53855(8) 0.18521(7) 0.11837(5) 0.01301(18) Uani 1 1 d . . .
P2 P 0.97273(8) 0.31844(8) 0.35309(5) 0.01369(18) Uani 1 1 d . . .
S1 S 0.54045(8) 0.35304(7) 0.15574(5) 0.01774(18) Uani 1 1 d . . .
S2 S 0.91504(8) 0.34724(8) 0.21091(5) 0.01832(18) Uani 1 1 d . . .
N1 N 0.6866(2) 0.0687(2) 0.08958(17) 0.0157(5) Uani 1 1 d . . .
N2 N 0.9206(2) -0.0865(3) 0.10376(18) 0.0187(5) Uani 1 1 d . . .
N3 N 0.8520(2) 0.3363(3) 0.43403(17) 0.0157(5) Uani 1 1 d . . .
N4 N 0.6705(2) 0.3080(3) 0.51955(17) 0.0164(5) Uani 1 1 d . . .
O2 O 0.7244(2) 0.2286(2) 0.37907(14) 0.0181(4) Uani 1 1 d . . .
O1 O 0.8481(2) 0.0632(2) 0.20542(15) 0.0204(5) Uani 1 1 d . . .
C1 C 0.8142(3) 0.0201(3) 0.1352(2) 0.0161(6) Uani 1 1 d . . .
C2 C 0.9000(3) -0.1583(3) 0.0322(2) 0.0208(7) Uani 1 1 d . . .
H2A H 0.9039 -0.1130 -0.0351 0.025 Uiso 1 1 calc R . .
H2B H 0.8070 -0.1645 0.0406 0.025 Uiso 1 1 calc R . .
C3 C 1.0252(3) -0.2977(3) 0.0547(2) 0.0218(7) Uani 1 1 d . . .
H3A H 1.0016 -0.3580 0.1069 0.026 Uiso 1 1 calc R . .
H3B H 1.0531 -0.3409 -0.0040 0.026 Uiso 1 1 calc R . .
C4 C 1.1430(3) -0.2665(3) 0.0882(2) 0.0222(7) Uani 1 1 d . . .
H4A H 1.1892 -0.2340 0.0319 0.027 Uiso 1 1 calc R . .
H4B H 1.2171 -0.3476 0.1283 0.027 Uiso 1 1 calc R . .
C5 C 1.0643(3) -0.1551(3) 0.1487(2) 0.0197(6) Uani 1 1 d . . .
H5A H 1.0615 -0.1941 0.2180 0.024 Uiso 1 1 calc R . .
H5B H 1.1102 -0.0923 0.1443 0.024 Uiso 1 1 calc R . .
C6 C 0.4221(3) 0.2427(3) 0.0098(2) 0.0156(6) Uani 1 1 d . . .
H6 H 0.4112 0.1629 -0.0057 0.019 Uiso 1 1 calc R . .
C7 C 0.4904(3) 0.2962(3) -0.0771(2) 0.0216(7) Uani 1 1 d . . .
H7A H 0.4273 0.3255 -0.1349 0.032 Uiso 1 1 calc R . .
H7B H 0.5834 0.2242 -0.0893 0.032 Uiso 1 1 calc R . .
H7C H 0.5043 0.3734 -0.0629 0.032 Uiso 1 1 calc R . .
C8 C 0.2724(3) 0.3506(3) 0.0271(2) 0.0209(7) Uani 1 1 d . . .
H8A H 0.2812 0.4261 0.0490 0.031 Uiso 1 1 calc R . .
H8B H 0.2251 0.3105 0.0771 0.031 Uiso 1 1 calc R . .
H8C H 0.2151 0.3842 -0.0338 0.031 Uiso 1 1 calc R . .
C9 C 0.4517(3) 0.1117(3) 0.2140(2) 0.0169(6) Uani 1 1 d . . .
H9 H 0.3555 0.1851 0.2243 0.020 Uiso 1 1 calc R . .
C10 C 0.4268(4) -0.0018(3) 0.1837(2) 0.0245(7) Uani 1 1 d . . .
H10A H 0.5191 -0.0739 0.1703 0.037 Uiso 1 1 calc R . .
H10B H 0.3649 0.0338 0.1249 0.037 Uiso 1 1 calc R . .
H10C H 0.3804 -0.0386 0.2365 0.037 Uiso 1 1 calc R . .
C11 C 0.5364(4) 0.0633(4) 0.3107(2) 0.0249(7) Uani 1 1 d . . .
H11A H 0.4831 0.0319 0.3616 0.037 Uiso 1 1 calc R . .
H11B H 0.5503 0.1385 0.3289 0.037 Uiso 1 1 calc R . .
H11C H 0.6301 -0.0114 0.3038 0.037 Uiso 1 1 calc R . .
C12 C 0.7522(3) 0.2891(3) 0.4396(2) 0.0143(6) Uani 1 1 d . . .
C13 C 0.5520(3) 0.2683(3) 0.5380(2) 0.0186(6) Uani 1 1 d . . .
H13A H 0.5878 0.1684 0.5541 0.022 Uiso 1 1 calc R . .
H13B H 0.4848 0.3031 0.4810 0.022 Uiso 1 1 calc R . .
C14 C 0.4804(3) 0.3352(3) 0.6253(2) 0.0216(7) Uani 1 1 d . . .
H14A H 0.4057 0.4284 0.6037 0.026 Uiso 1 1 calc R . .
H14B H 0.4359 0.2817 0.6668 0.026 Uiso 1 1 calc R . .
C15 C 0.6035(3) 0.3374(3) 0.6801(2) 0.0221(7) Uani 1 1 d . . .
H15A H 0.6579 0.2489 0.7225 0.026 Uiso 1 1 calc R . .
H15B H 0.5673 0.4096 0.7206 0.026 Uiso 1 1 calc R . .
C16 C 0.6963(3) 0.3662(3) 0.5986(2) 0.0188(6) Uani 1 1 d . . .
H16A H 0.6665 0.4650 0.5788 0.023 Uiso 1 1 calc R . .
H16B H 0.7990 0.3219 0.6190 0.023 Uiso 1 1 calc R . .
C17 C 1.0351(3) 0.4461(3) 0.3637(2) 0.0173(6) Uani 1 1 d . . .
H17 H 1.0666 0.4310 0.4331 0.021 Uiso 1 1 calc R . .
C18 C 0.9123(3) 0.5886(3) 0.3412(2) 0.0241(7) Uani 1 1 d . . .
H18A H 0.9457 0.6554 0.3526 0.036 Uiso 1 1 calc R . .
H18B H 0.8319 0.5938 0.3836 0.036 Uiso 1 1 calc R . .
H18C H 0.8808 0.6077 0.2729 0.036 Uiso 1 1 calc R . .
C19 C 1.1652(3) 0.4326(3) 0.3000(2) 0.0207(7) Uani 1 1 d . . .
H19A H 1.1440 0.4283 0.2334 0.031 Uiso 1 1 calc R . .
H19B H 1.2488 0.3495 0.3267 0.031 Uiso 1 1 calc R . .
H19C H 1.1857 0.5113 0.2994 0.031 Uiso 1 1 calc R . .
C20 C 1.1257(3) 0.1533(3) 0.3851(2) 0.0181(6) Uani 1 1 d . . .
H20 H 1.2044 0.1505 0.3392 0.022 Uiso 1 1 calc R . .
C21 C 1.0850(3) 0.0399(3) 0.3724(2) 0.0229(7) Uani 1 1 d . . .
H21A H 1.1669 -0.0482 0.3916 0.034 Uiso 1 1 calc R . .
H21B H 1.0583 0.0506 0.3040 0.034 Uiso 1 1 calc R . .
H21C H 1.0035 0.0444 0.4135 0.034 Uiso 1 1 calc R . .
C22 C 1.1820(4) 0.1337(3) 0.4893(2) 0.0266(7) Uani 1 1 d . . .
H22A H 1.1037 0.1456 0.5350 0.040 Uiso 1 1 calc R . .
H22B H 1.2189 0.2009 0.4927 0.040 Uiso 1 1 calc R . .
H22C H 1.2593 0.0422 0.5066 0.040 Uiso 1 1 calc R . .


_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
Zn1 O1 1.949(2) . ?
Zn1 O2 1.967(2) . ?
Zn1 S1 2.3039(9) . ?
Zn1 S2 2.3200(8) . ?
P1 N1 1.608(2) . ?
P1 C6 1.826(3) . ?
P1 C9 1.832(3) . ?
P1 S1 2.0274(11) . ?
P2 N3 1.606(2) . ?
P2 C17 1.818(3) . ?
P2 C20 1.828(3) . ?
P2 S2 2.0310(11) . ?
N1 C1 1.337(4) . ?
N2 C1 1.347(4) . ?
N2 C5 1.459(4) . ?
N2 C2 1.459(4) . ?
N3 C12 1.335(4) . ?
N4 C12 1.352(4) . ?
N4 C16 1.461(4) . ?
N4 C13 1.465(4) . ?
O2 C12 1.280(3) . ?
O1 C1 1.287(3) . ?
C2 C3 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.526(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.525(4) . ?
C6 C8 1.533(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.519(4) . ?
C9 C11 1.529(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.527(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.529(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(4) . ?
C17 C19 1.536(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.526(4) . ?
C20 C22 1.538(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 Zn1 O2 108.49(9) . . ?
O1 Zn1 S1 105.81(6) . . ?
O2 Zn1 S1 108.51(6) . . ?
O1 Zn1 S2 110.54(7) . . ?
O2 Zn1 S2 105.69(6) . . ?
S1 Zn1 S2 117.55(3) . . ?
N1 P1 C6 105.01(13) . . ?
N1 P1 C9 110.09(13) . . ?
C6 P1 C9 106.07(13) . . ?
N1 P1 S1 119.01(10) . . ?
C6 P1 S1 106.67(10) . . ?
C9 P1 S1 109.12(10) . . ?
N3 P2 C17 104.61(13) . . ?
N3 P2 C20 109.88(13) . . ?
C17 P2 C20 106.80(14) . . ?
N3 P2 S2 118.62(10) . . ?
C17 P2 S2 106.78(10) . . ?
C20 P2 S2 109.40(10) . . ?
P1 S1 Zn1 96.65(4) . . ?
P2 S2 Zn1 96.04(4) . . ?
C1 N1 P1 126.6(2) . . ?
C1 N2 C5 123.0(2) . . ?
C1 N2 C2 123.9(2) . . ?
C5 N2 C2 112.5(2) . . ?
C12 N3 P2 126.9(2) . . ?
C12 N4 C16 122.6(2) . . ?
C12 N4 C13 124.2(2) . . ?
C16 N4 C13 113.2(2) . . ?
C12 O2 Zn1 127.52(18) . . ?
C1 O1 Zn1 128.22(19) . . ?
O1 C1 N1 128.0(3) . . ?
O1 C1 N2 115.9(2) . . ?
N1 C1 N2 116.2(2) . . ?
N2 C2 C3 103.0(2) . . ?
N2 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N2 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C4 C3 C2 102.9(3) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C3 C4 C5 103.6(2) . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
C5 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N2 C5 C4 103.0(2) . . ?
N2 C5 H5A 111.2 . . ?
C4 C5 H5A 111.2 . . ?
N2 C5 H5B 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
C7 C6 C8 110.7(3) . . ?
C7 C6 P1 110.5(2) . . ?
C8 C6 P1 111.5(2) . . ?
C7 C6 H6 108.0 . . ?
C8 C6 H6 108.0 . . ?
P1 C6 H6 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 111.1(3) . . ?
C10 C9 P1 111.7(2) . . ?
C11 C9 P1 111.5(2) . . ?
C10 C9 H9 107.4 . . ?
C11 C9 H9 107.4 . . ?
P1 C9 H9 107.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N3 128.3(2) . . ?
O2 C12 N4 116.3(2) . . ?
N3 C12 N4 115.4(2) . . ?
N4 C13 C14 102.6(2) . . ?
N4 C13 H13A 111.2 . . ?
C14 C13 H13A 111.2 . . ?
N4 C13 H13B 111.2 . . ?
C14 C13 H13B 111.2 . . ?
H13A C13 H13B 109.2 . . ?
C15 C14 C13 104.0(2) . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 109.0 . . ?
C14 C15 C16 103.4(2) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
N4 C16 C15 103.4(2) . . ?
N4 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
N4 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C18 C17 C19 111.7(3) . . ?
C18 C17 P2 110.6(2) . . ?
C19 C17 P2 112.0(2) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
P2 C17 H17 107.4 . . ?
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 . . ?
C21 C20 C22 111.6(3) . . ?
C21 C20 P2 110.3(2) . . ?
C22 C20 P2 110.9(2) . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
P2 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
N1 P1 S1 Zn1 -37.07(11) . . . . ?
C6 P1 S1 Zn1 -155.44(10) . . . . ?
C9 P1 S1 Zn1 90.37(10) . . . . ?
O1 Zn1 S1 P1 12.71(8) . . . . ?
O2 Zn1 S1 P1 -103.55(7) . . . . ?
S2 Zn1 S1 P1 136.70(4) . . . . ?
N3 P2 S2 Zn1 -38.91(11) . . . . ?
C17 P2 S2 Zn1 -156.60(10) . . . . ?
C20 P2 S2 Zn1 88.16(11) . . . . ?
O1 Zn1 S2 P2 -102.79(7) . . . . ?
O2 Zn1 S2 P2 14.40(7) . . . . ?
S1 Zn1 S2 P2 135.63(4) . . . . ?
C6 P1 N1 C1 162.3(2) . . . . ?
C9 P1 N1 C1 -83.9(3) . . . . ?
S1 P1 N1 C1 43.1(3) . . . . ?
C17 P2 N3 C12 163.0(2) . . . . ?
C20 P2 N3 C12 -82.7(3) . . . . ?
S2 P2 N3 C12 44.2(3) . . . . ?
O1 Zn1 O2 C12 133.7(2) . . . . ?
S1 Zn1 O2 C12 -111.8(2) . . . . ?
S2 Zn1 O2 C12 15.1(2) . . . . ?
O2 Zn1 O1 C1 132.3(2) . . . . ?
S1 Zn1 O1 C1 16.0(2) . . . . ?
S2 Zn1 O1 C1 -112.2(2) . . . . ?
Zn1 O1 C1 N1 -25.5(4) . . . . ?
Zn1 O1 C1 N2 154.2(2) . . . . ?
P1 N1 C1 O1 -6.4(5) . . . . ?
P1 N1 C1 N2 173.9(2) . . . . ?
C5 N2 C1 O1 3.1(4) . . . . ?
C2 N2 C1 O1 173.4(3) . . . . ?
C5 N2 C1 N1 -177.2(3) . . . . ?
C2 N2 C1 N1 -6.9(4) . . . . ?
C1 N2 C2 C3 -155.7(3) . . . . ?
C5 N2 C2 C3 15.5(3) . . . . ?
N2 C2 C3 C4 -33.2(3) . . . . ?
C2 C3 C4 C5 39.1(3) . . . . ?
C1 N2 C5 C4 179.9(3) . . . . ?
C2 N2 C5 C4 8.6(3) . . . . ?
C3 C4 C5 N2 -29.3(3) . . . . ?
N1 P1 C6 C7 -59.1(2) . . . . ?
C9 P1 C6 C7 -175.6(2) . . . . ?
S1 P1 C6 C7 68.1(2) . . . . ?
N1 P1 C6 C8 177.3(2) . . . . ?
C9 P1 C6 C8 60.7(2) . . . . ?
S1 P1 C6 C8 -55.5(2) . . . . ?
N1 P1 C9 C10 -56.1(2) . . . . ?
C6 P1 C9 C10 57.0(2) . . . . ?
S1 P1 C9 C10 171.53(19) . . . . ?
N1 P1 C9 C11 68.8(2) . . . . ?
C6 P1 C9 C11 -178.1(2) . . . . ?
S1 P1 C9 C11 -63.6(2) . . . . ?
Zn1 O2 C12 N3 -26.3(4) . . . . ?
Zn1 O2 C12 N4 153.7(2) . . . . ?
P2 N3 C12 O2 -5.4(5) . . . . ?
P2 N3 C12 N4 174.7(2) . . . . ?
C16 N4 C12 O2 175.3(3) . . . . ?
C13 N4 C12 O2 -2.2(4) . . . . ?
C16 N4 C12 N3 -4.7(4) . . . . ?
C13 N4 C12 N3 177.7(3) . . . . ?
C12 N4 C13 C14 -169.8(3) . . . . ?
C16 N4 C13 C14 12.5(3) . . . . ?
N4 C13 C14 C15 -30.2(3) . . . . ?
C13 C14 C15 C16 37.1(3) . . . . ?
C12 N4 C16 C15 -167.4(3) . . . . ?
C13 N4 C16 C15 10.4(3) . . . . ?
C14 C15 C16 N4 -28.9(3) . . . . ?
N3 P2 C17 C18 -61.8(2) . . . . ?
C20 P2 C17 C18 -178.2(2) . . . . ?
S2 P2 C17 C18 64.8(2) . . . . ?
N3 P2 C17 C19 172.9(2) . . . . ?
C20 P2 C17 C19 56.4(2) . . . . ?
S2 P2 C17 C19 -60.6(2) . . . . ?
N3 P2 C20 C21 70.4(2) . . . . ?
C17 P2 C20 C21 -176.7(2) . . . . ?
S2 P2 C20 C21 -61.5(2) . . . . ?
N3 P2 C20 C22 -53.7(2) . . . . ?
C17 P2 C20 C22 59.2(2) . . . . ?
S2 P2 C20 C22 174.39(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 986592'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_11



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C36 H40 N4 P2 S4 Zn'

_chemical_formula_sum            
'C36 H40 N4 P2 S4 Zn'

_chemical_formula_weight         784.27



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'
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           Triclinic

_symmetry_space_group_name_H-M   'P -1'

_symmetry_space_group_name_Hall  '-P 1'



loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_cell_length_a                   10.5894(14)

_cell_length_b                   13.7850(19)

_cell_length_c                   16.051(2)

_cell_angle_alpha                64.633(2)

_cell_angle_beta                 73.929(2)

_cell_angle_gamma                68.548(2)

_cell_volume                     1950.2(5)

_cell_formula_units_Z            2

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    6308

_cell_measurement_theta_min      2.29

_cell_measurement_theta_max      25.29



_exptl_crystal_description       Prism

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.24

_exptl_crystal_size_mid          0.14

_exptl_crystal_size_min          0.12

_exptl_crystal_density_meas      .

_exptl_crystal_density_diffrn    1.336

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             816

_exptl_absorpt_coefficient_mu    0.956

_exptl_absorpt_correction_type   Analytical

_exptl_absorpt_correction_T_min  0.7852

_exptl_absorpt_correction_T_max  0.9100

_exptl_absorpt_process_details   'SHELXTL V 6.12 (Sheldrick, 2008)'



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      298(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 0.83

_diffrn_reflns_number            16255

_diffrn_reflns_av_R_equivalents  0.0352

_diffrn_reflns_av_sigmaI/netI    0.0597

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       16

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         1.71

_diffrn_reflns_theta_max         25.36

_reflns_number_total             7111

_reflns_number_gt                4514

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'

_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'

_computing_data_reduction        'SAINT V 6.23A (Bruker, 1999)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'

_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'



_refine_special_details          
;
A phenyl group was disordered and was refined in two major contributors
the ratio of site occupational factor was 0.58/0.42.
162 parameters were restraint, were 126 parametres for SIMU, 24 for DELU
and 12 for SAME/SADI instructions on the refinement cycles.


 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)+(0.0300P)²] 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         7111

_refine_ls_number_parameters     470

_refine_ls_number_restraints     162

_refine_ls_R_factor_all          0.0614

_refine_ls_R_factor_gt           0.0365

_refine_ls_wR_factor_ref         0.0741

_refine_ls_wR_factor_gt          0.0694

_refine_ls_goodness_of_fit_ref   0.841

_refine_ls_restrained_S_all      0.835

_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

































































































Zn Zn 0.78916(3) 0.70944(2) 0.20315(2) 0.05390(11) Uani 1 1 d . . .
S1 S 0.97501(7) 0.70241(6) 0.08635(5) 0.0624(2) Uani 1 1 d . . .
S2 S 0.81985(7) 0.53093(6) 0.32038(5) 0.0643(2) Uani 1 1 d . . .
S3 S 0.57934(7) 0.74797(6) 0.16058(6) 0.0688(2) Uani 1 1 d . . .
S4 S 0.78511(7) 0.84897(6) 0.25077(6) 0.0669(2) Uani 1 1 d . . .
P1 P 1.01957(7) 0.47319(6) 0.27729(5) 0.05177(19) Uani 1 1 d . . .
P2 P 0.58085(7) 0.90999(6) 0.26860(5) 0.05173(19) Uani 1 1 d . A .
C1 C 1.0559(2) 0.5635(2) 0.0958(2) 0.0518(7) Uani 1 1 d . . .
N1 N 1.0648(2) 0.47456(17) 0.17312(15) 0.0534(6) Uani 1 1 d . . .
N2 N 1.1181(2) 0.54569(19) 0.01561(16) 0.0634(6) Uani 1 1 d . . .
N3 N 0.4998(2) 0.94722(17) 0.18518(15) 0.0579(6) Uani 1 1 d . . .
N4 N 0.3849(2) 0.9339(2) 0.09223(17) 0.0697(7) Uani 1 1 d . . .
C2 C 0.4843(3) 0.8859(2) 0.14664(19) 0.0544(7) Uani 1 1 d . . .
C3 C 1.2116(3) 0.4371(2) 0.0155(2) 0.0729(9) Uani 1 1 d . . .
H3A H 1.1834 0.4126 -0.0230 0.087 Uiso 1 1 calc R . .
H3B H 1.2088 0.3818 0.0784 0.087 Uiso 1 1 calc R . .
C4 C 1.3556(3) 0.4472(3) -0.0218(3) 0.0952(12) Uani 1 1 d . . .
H4A H 1.3867 0.4639 0.0207 0.114 Uiso 1 1 calc R . .
H4B H 1.4165 0.3763 -0.0254 0.114 Uiso 1 1 calc R . .
C5 C 1.3622(4) 0.5373(4) -0.1162(3) 0.1150(14) Uani 1 1 d . . .
H5A H 1.3438 0.5156 -0.1607 0.138 Uiso 1 1 calc R . .
H5B H 1.4537 0.5465 -0.1357 0.138 Uiso 1 1 calc R . .
C6 C 1.2589(4) 0.6474(3) -0.1153(3) 0.1036(12) Uani 1 1 d . . .
H6A H 1.2843 0.6744 -0.0774 0.124 Uiso 1 1 calc R . .
H6B H 1.2587 0.7027 -0.1782 0.124 Uiso 1 1 calc R . .
C7 C 1.1181(3) 0.6317(3) -0.0767(2) 0.0803(9) Uani 1 1 d . . .
H7A H 1.0532 0.7016 -0.0738 0.096 Uiso 1 1 calc R . .
H7B H 1.0898 0.6105 -0.1175 0.096 Uiso 1 1 calc R . .
C8 C 1.0673(3) 0.3270(2) 0.3491(2) 0.0578(7) Uani 1 1 d . . .
C9 C 1.1042(3) 0.2920(3) 0.4351(2) 0.0775(9) Uani 1 1 d . . .
H9 H 1.1100 0.3443 0.4549 0.093 Uiso 1 1 calc R . .
C10 C 1.1330(3) 0.1805(3) 0.4928(3) 0.0961(11) Uani 1 1 d . . .
H10 H 1.1561 0.1582 0.5515 0.115 Uiso 1 1 calc R . .
C11 C 1.1274(4) 0.1036(3) 0.4632(3) 0.1035(12) Uani 1 1 d . . .
H11 H 1.1488 0.0281 0.5012 0.124 Uiso 1 1 calc R . .
C12 C 1.0908(4) 0.1362(3) 0.3790(3) 0.1093(13) Uani 1 1 d . . .
H12 H 1.0857 0.0834 0.3595 0.131 Uiso 1 1 calc R . .
C13 C 1.0609(4) 0.2486(3) 0.3215(2) 0.0900(11) Uani 1 1 d . . .
H13 H 1.0362 0.2705 0.2634 0.108 Uiso 1 1 calc R . .
C14 C 1.1218(3) 0.5369(2) 0.30003(18) 0.0516(7) Uani 1 1 d . . .
C15 C 1.2520(3) 0.5339(2) 0.25179(19) 0.0589(7) Uani 1 1 d . . .
H15 H 1.2849 0.5003 0.2076 0.071 Uiso 1 1 calc R . .
C16 C 1.3339(3) 0.5798(2) 0.2678(2) 0.0680(8) Uani 1 1 d . . .
H16 H 1.4215 0.5770 0.2346 0.082 Uiso 1 1 calc R . .
C17 C 1.2875(3) 0.6294(3) 0.3321(2) 0.0763(9) Uani 1 1 d . . .
H17 H 1.3430 0.6604 0.3429 0.092 Uiso 1 1 calc R . .
C18 C 1.1600(4) 0.6330(3) 0.3799(2) 0.0926(11) Uani 1 1 d . . .
H18 H 1.1285 0.6665 0.4242 0.111 Uiso 1 1 calc R . .
C19 C 1.0754(3) 0.5879(3) 0.3643(2) 0.0777(9) Uani 1 1 d . . .
H19 H 0.9874 0.5920 0.3973 0.093 Uiso 1 1 calc R . .
C20 C 0.2867(4) 1.0424(3) 0.0880(3) 0.0949(11) Uani 1 1 d . . .
H20A H 0.2838 1.0931 0.0236 0.114 Uiso 1 1 calc R . .
H20B H 0.3151 1.0749 0.1202 0.114 Uiso 1 1 calc R . .
C21 C 0.1480(4) 1.0276(4) 0.1323(3) 0.1259(15) Uani 1 1 d . . .
H21A H 0.0829 1.0999 0.1285 0.151 Uiso 1 1 calc R . .
H21B H 0.1502 0.9804 0.1976 0.151 Uiso 1 1 calc R . .
C22 C 0.1026(4) 0.9757(4) 0.0854(4) 0.1371(17) Uani 1 1 d . . .
H22A H 0.0899 1.0268 0.0221 0.165 Uiso 1 1 calc R . .
H22B H 0.0154 0.9618 0.1182 0.165 Uiso 1 1 calc R . .
C23 C 0.2072(4) 0.8672(3) 0.0841(3) 0.1250(15) Uani 1 1 d . . .
H23A H 0.1812 0.8389 0.0474 0.150 Uiso 1 1 calc R . .
H23B H 0.2091 0.8122 0.1472 0.150 Uiso 1 1 calc R . .
C24 C 0.3478(4) 0.8827(3) 0.0437(2) 0.0914(11) Uani 1 1 d . . .
H24A H 0.4142 0.8106 0.0487 0.110 Uiso 1 1 calc R . .
H24B H 0.3493 0.9298 -0.0218 0.110 Uiso 1 1 calc R . .
C25 C 0.5037(3) 0.8182(2) 0.37270(19) 0.0573(7) Uani 1 1 d DU . .
C26 C 0.3597(8) 0.8612(9) 0.3874(9) 0.067(2) Uani 0.577(14) 1 d PDU A 1
H26 H 0.3158 0.9305 0.3467 0.080 Uiso 0.577(14) 1 calc PR A 1
C27 C 0.2846(9) 0.7990(9) 0.4631(7) 0.0722(19) Uani 0.577(14) 1 d PDU A 1
H27 H 0.1897 0.8265 0.4736 0.087 Uiso 0.577(14) 1 calc PR A 1
C28 C 0.3500(12) 0.6972(8) 0.5225(6) 0.073(2) Uani 0.577(14) 1 d PDU A 1
H28 H 0.2988 0.6564 0.5736 0.088 Uiso 0.577(14) 1 calc PR A 1
C29 C 0.4860(11) 0.6549(8) 0.5087(7) 0.082(2) Uani 0.577(14) 1 d PDU A 1
H29 H 0.5282 0.5850 0.5496 0.098 Uiso 0.577(14) 1 calc PR A 1
C30 C 0.5652(10) 0.7154(11) 0.4329(10) 0.071(2) Uani 0.577(14) 1 d PDU A 1
H30 H 0.6599 0.6856 0.4235 0.085 Uiso 0.577(14) 1 calc PR A 1
C26A C 0.3652(11) 0.8297(12) 0.4024(13) 0.069(3) Uani 0.423(14) 1 d PDU A 2
H26A H 0.3023 0.8898 0.3663 0.082 Uiso 0.423(14) 1 calc PR A 2
C27A C 0.3173(12) 0.7533(12) 0.4852(10) 0.074(3) Uani 0.423(14) 1 d PDU A 2
H27A H 0.2238 0.7644 0.5059 0.089 Uiso 0.423(14) 1 calc PR A 2
C28A C 0.4105(16) 0.6618(11) 0.5352(9) 0.075(3) Uani 0.423(14) 1 d PDU A 2
H28A H 0.3792 0.6089 0.5889 0.090 Uiso 0.423(14) 1 calc PR A 2
C29A C 0.5481(14) 0.6462(10) 0.5084(9) 0.075(3) Uani 0.423(14) 1 d PDU A 2
H29A H 0.6093 0.5828 0.5433 0.090 Uiso 0.423(14) 1 calc PR A 2
C30A C 0.5976(12) 0.7258(14) 0.4278(14) 0.068(3) Uani 0.423(14) 1 d PDU A 2
H30A H 0.6913 0.7176 0.4111 0.082 Uiso 0.423(14) 1 calc PR A 2
C31 C 0.5408(3) 1.0374(2) 0.2894(2) 0.0564(7) Uani 1 1 d . . .
C32 C 0.4689(3) 1.1371(2) 0.2326(2) 0.0838(10) Uani 1 1 d . A .
H32 H 0.4408 1.1406 0.1811 0.101 Uiso 1 1 calc R . .
C33 C 0.4372(4) 1.2334(3) 0.2508(3) 0.0992(12) Uani 1 1 d . . .
H33 H 0.3875 1.3009 0.2114 0.119 Uiso 1 1 calc R A .
C34 C 0.4766(4) 1.2312(3) 0.3236(3) 0.0861(10) Uani 1 1 d . A .
H34 H 0.4561 1.2968 0.3344 0.103 Uiso 1 1 calc R . .
C35 C 0.5455(4) 1.1343(3) 0.3806(3) 0.1136(14) Uani 1 1 d . . .
H35 H 0.5730 1.1320 0.4318 0.136 Uiso 1 1 calc R A .
C36 C 0.5769(4) 1.0359(3) 0.3642(3) 0.1067(13) Uani 1 1 d . A .
H36 H 0.6235 0.9684 0.4055 0.128 Uiso 1 1 calc R . .






_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









































































































Zn S3 2.3135(8) . ?
Zn S1 2.3174(8) . ?
Zn S4 2.3381(8) . ?
Zn S2 2.3426(8) . ?
S1 C1 1.745(3) . ?
S2 P1 2.0038(10) . ?
S3 C2 1.743(3) . ?
S4 P2 2.0002(10) . ?
P1 N1 1.600(2) . ?
P1 C8 1.797(3) . ?
P1 C14 1.807(3) . ?
P2 N3 1.587(2) . ?
P2 C25 1.802(3) . ?
P2 C31 1.804(3) . ?
C1 N1 1.315(3) . ?
C1 N2 1.355(3) . ?
N2 C7 1.447(3) . ?
N2 C3 1.462(3) . ?
N3 C2 1.316(3) . ?
N4 C2 1.346(3) . ?
N4 C24 1.451(3) . ?
N4 C20 1.462(4) . ?
C3 C4 1.511(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.495(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.515(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.504(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.360(4) . ?
C8 C9 1.372(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.374(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.373(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.351(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.490(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.491(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.506(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.504(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.366(8) . ?
C25 C26A 1.382(11) . ?
C25 C26 1.412(8) . ?
C25 C30A 1.410(11) . ?
C26 C27 1.384(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.335(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C26A C27A 1.396(11) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.367(11) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.363(10) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.408(10) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9300 . ?
C31 C36 1.348(4) . ?
C31 C32 1.359(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.330(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.328(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.395(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?



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






























































































































































































S3 Zn S1 115.40(3) . . ?
S3 Zn S4 109.75(3) . . ?
S1 Zn S4 105.58(3) . . ?
S3 Zn S2 104.12(3) . . ?
S1 Zn S2 108.00(3) . . ?
S4 Zn S2 114.26(3) . . ?
C1 S1 Zn 109.46(10) . . ?
P1 S2 Zn 95.79(3) . . ?
C2 S3 Zn 110.01(10) . . ?
P2 S4 Zn 95.46(3) . . ?
N1 P1 C8 104.10(12) . . ?
N1 P1 C14 110.09(12) . . ?
C8 P1 C14 106.50(13) . . ?
N1 P1 S2 118.35(9) . . ?
C8 P1 S2 105.31(9) . . ?
C14 P1 S2 111.45(9) . . ?
N3 P2 C25 109.26(12) . . ?
N3 P2 C31 103.52(12) . . ?
C25 P2 C31 104.97(12) . . ?
N3 P2 S4 119.21(9) . . ?
C25 P2 S4 111.34(10) . . ?
C31 P2 S4 107.30(9) . . ?
N1 C1 N2 116.7(2) . . ?
N1 C1 S1 126.6(2) . . ?
N2 C1 S1 116.7(2) . . ?
C1 N1 P1 126.68(18) . . ?
C1 N2 C7 125.3(2) . . ?
C1 N2 C3 121.8(2) . . ?
C7 N2 C3 112.2(2) . . ?
C2 N3 P2 129.45(19) . . ?
C2 N4 C24 126.7(3) . . ?
C2 N4 C20 120.9(2) . . ?
C24 N4 C20 111.8(2) . . ?
N3 C2 N4 116.8(2) . . ?
N3 C2 S3 126.0(2) . . ?
N4 C2 S3 117.2(2) . . ?
N2 C3 C4 109.5(2) . . ?
N2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 111.4(3) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 111.0(3) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 110.0(3) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C6 110.4(3) . . ?
N2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C13 C8 C9 118.1(3) . . ?
C13 C8 P1 120.7(2) . . ?
C9 C8 P1 121.1(2) . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C19 C14 C15 118.3(3) . . ?
C19 C14 P1 122.6(2) . . ?
C15 C14 P1 119.1(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.8(3) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N4 C20 C21 109.6(3) . . ?
N4 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N4 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 111.0(4) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.3(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N4 C24 C23 110.7(3) . . ?
N4 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C30 C25 C26A 103.8(6) . . ?
C30 C25 C26 119.0(5) . . ?
C26A C25 C26 15.9(7) . . ?
C30 C25 C30A 16.2(12) . . ?
C26A C25 C30A 118.3(7) . . ?
C26 C25 C30A 132.7(6) . . ?
C30 C25 P2 128.8(5) . . ?
C26A C25 P2 126.9(6) . . ?
C26 C25 P2 112.1(4) . . ?
C30A C25 P2 114.8(5) . . ?
C27 C26 C25 119.3(6) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 121.4(7) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.2(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.1(7) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C25 C26A C27A 121.8(9) . . ?
C25 C26A H26A 119.1 . . ?
C27A C26A H26A 119.1 . . ?
C28A C27A C26A 118.7(10) . . ?
C28A C27A H27A 120.7 . . ?
C26A C27A H27A 120.7 . . ?
C29A C28A C27A 121.7(9) . . ?
C29A C28A H28A 119.1 . . ?
C27A C28A H28A 119.1 . . ?
C28A C29A C30A 120.1(9) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25 119.3(9) . . ?
C29A C30A H30A 120.4 . . ?
C25 C30A H30A 120.4 . . ?
C36 C31 C32 117.7(3) . . ?
C36 C31 P2 120.9(2) . . ?
C32 C31 P2 121.4(2) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?



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






































































































































S3 Zn S1 C1 -96.44(10) . . . . ?
S4 Zn S1 C1 142.18(10) . . . . ?
S2 Zn S1 C1 19.55(10) . . . . ?
S3 Zn S2 P1 139.02(4) . . . . ?
S1 Zn S2 P1 15.87(4) . . . . ?
S4 Zn S2 P1 -101.27(4) . . . . ?
S1 Zn S3 C2 -104.63(10) . . . . ?
S4 Zn S3 C2 14.48(11) . . . . ?
S2 Zn S3 C2 137.19(10) . . . . ?
S3 Zn S4 P2 16.63(5) . . . . ?
S1 Zn S4 P2 141.60(4) . . . . ?
S2 Zn S4 P2 -99.87(4) . . . . ?
Zn S2 P1 N1 -57.41(10) . . . . ?
Zn S2 P1 C8 -173.18(10) . . . . ?
Zn S2 P1 C14 71.74(9) . . . . ?
Zn S4 P2 N3 -54.23(10) . . . . ?
Zn S4 P2 C25 74.39(9) . . . . ?
Zn S4 P2 C31 -171.27(10) . . . . ?
Zn S1 C1 N1 -32.1(2) . . . . ?
Zn S1 C1 N2 149.20(17) . . . . ?
N2 C1 N1 P1 170.79(18) . . . . ?
S1 C1 N1 P1 -7.9(3) . . . . ?
C8 P1 N1 C1 -176.9(2) . . . . ?
C14 P1 N1 C1 -63.1(2) . . . . ?
S2 P1 N1 C1 66.7(2) . . . . ?
N1 C1 N2 C7 178.7(2) . . . . ?
S1 C1 N2 C7 -2.5(3) . . . . ?
N1 C1 N2 C3 -11.1(4) . . . . ?
S1 C1 N2 C3 167.7(2) . . . . ?
C25 P2 N3 C2 -62.8(3) . . . . ?
C31 P2 N3 C2 -174.3(2) . . . . ?
S4 P2 N3 C2 66.8(3) . . . . ?
P2 N3 C2 N4 164.7(2) . . . . ?
P2 N3 C2 S3 -14.6(4) . . . . ?
C24 N4 C2 N3 -179.2(3) . . . . ?
C20 N4 C2 N3 -8.9(4) . . . . ?
C24 N4 C2 S3 0.2(4) . . . . ?
C20 N4 C2 S3 170.5(2) . . . . ?
Zn S3 C2 N3 -23.4(3) . . . . ?
Zn S3 C2 N4 157.27(18) . . . . ?
C1 N2 C3 C4 -111.9(3) . . . . ?
C7 N2 C3 C4 59.4(3) . . . . ?
N2 C3 C4 C5 -55.5(3) . . . . ?
C3 C4 C5 C6 53.8(4) . . . . ?
C4 C5 C6 C7 -53.9(4) . . . . ?
C1 N2 C7 C6 110.2(3) . . . . ?
C3 N2 C7 C6 -60.8(3) . . . . ?
C5 C6 C7 N2 56.8(4) . . . . ?
N1 P1 C8 C13 -33.5(3) . . . . ?
C14 P1 C8 C13 -149.9(2) . . . . ?
S2 P1 C8 C13 91.7(3) . . . . ?
N1 P1 C8 C9 149.8(2) . . . . ?
C14 P1 C8 C9 33.5(3) . . . . ?
S2 P1 C8 C9 -85.0(2) . . . . ?
C13 C8 C9 C10 -0.6(5) . . . . ?
P1 C8 C9 C10 176.1(2) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
P1 C8 C13 C12 -176.6(3) . . . . ?
C11 C12 C13 C8 -0.3(6) . . . . ?
N1 P1 C14 C19 153.1(2) . . . . ?
C8 P1 C14 C19 -94.6(3) . . . . ?
S2 P1 C14 C19 19.7(3) . . . . ?
N1 P1 C14 C15 -27.4(2) . . . . ?
C8 P1 C14 C15 84.9(2) . . . . ?
S2 P1 C14 C15 -160.74(19) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
P1 C14 C15 C16 -179.0(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C15 C14 C19 C18 -0.9(4) . . . . ?
P1 C14 C19 C18 178.6(2) . . . . ?
C17 C18 C19 C14 0.9(5) . . . . ?
C2 N4 C20 C21 -111.4(3) . . . . ?
C24 N4 C20 C21 60.2(4) . . . . ?
N4 C20 C21 C22 -58.3(4) . . . . ?
C20 C21 C22 C23 55.0(5) . . . . ?
C21 C22 C23 C24 -52.7(5) . . . . ?
C2 N4 C24 C23 112.7(3) . . . . ?
C20 N4 C24 C23 -58.3(4) . . . . ?
C22 C23 C24 N4 54.2(4) . . . . ?
N3 P2 C25 C30 129.3(12) . . . . ?
C31 P2 C25 C30 -120.2(12) . . . . ?
S4 P2 C25 C30 -4.4(13) . . . . ?
N3 P2 C25 C26A -40.8(13) . . . . ?
C31 P2 C25 C26A 69.7(13) . . . . ?
S4 P2 C25 C26A -174.5(13) . . . . ?
N3 P2 C25 C26 -47.5(8) . . . . ?
C31 P2 C25 C26 63.0(8) . . . . ?
S4 P2 C25 C26 178.7(8) . . . . ?
N3 P2 C25 C30A 139.1(14) . . . . ?
C31 P2 C25 C30A -110.5(14) . . . . ?
S4 P2 C25 C30A 5.3(14) . . . . ?
C30 C25 C26 C27 0.9(19) . . . . ?
C26A C25 C26 C27 18(5) . . . . ?
C30A C25 C26 C27 -10(3) . . . . ?
P2 C25 C26 C27 178.1(9) . . . . ?
C25 C26 C27 C28 -0.1(17) . . . . ?
C26 C27 C28 C29 -0.8(14) . . . . ?
C27 C28 C29 C30 0.8(17) . . . . ?
C26A C25 C30 C29 -6(2) . . . . ?
C26 C25 C30 C29 -1(2) . . . . ?
C30A C25 C30 C29 149(9) . . . . ?
P2 C25 C30 C29 -177.6(9) . . . . ?
C28 C29 C30 C25 0(2) . . . . ?
C30 C25 C26A C27A 8(2) . . . . ?
C26 C25 C26A C27A -156(8) . . . . ?
C30A C25 C26A C27A 1(3) . . . . ?
P2 C25 C26A C27A -179.5(11) . . . . ?
C25 C26A C27A C28A -4(3) . . . . ?
C26A C27A C28A C29A 3(2) . . . . ?
C27A C28A C29A C30A 1(2) . . . . ?
C28A C29A C30A C25 -4(3) . . . . ?
C30 C25 C30A C29A -25(5) . . . . ?
C26A C25 C30A C29A 3(3) . . . . ?
C26 C25 C30A C29A 11(3) . . . . ?
P2 C25 C30A C29A -177.0(16) . . . . ?
N3 P2 C31 C36 171.1(3) . . . . ?
C25 P2 C31 C36 56.5(3) . . . . ?
S4 P2 C31 C36 -62.0(3) . . . . ?
N3 P2 C31 C32 -6.4(3) . . . . ?
C25 P2 C31 C32 -120.9(3) . . . . ?
S4 P2 C31 C32 120.5(2) . . . . ?
C36 C31 C32 C33 1.3(5) . . . . ?
P2 C31 C32 C33 178.9(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C32 C31 C36 C35 -2.2(5) . . . . ?
P2 C31 C36 C35 -179.7(3) . . . . ?
C34 C35 C36 C31 1.4(6) . . . . ?



_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        25.36

_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         0.377

_refine_diff_density_min         -0.207

_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 986593'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_15

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H44 Cd N4 P2 S2 Se2'
_chemical_formula_sum            'C22 H44 Cd N4 P2 S2 Se2'
_chemical_formula_weight         760.99

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'
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'
Se Se -0.0929 2.2259 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.689(3)
_cell_length_b                   10.542(3)
_cell_length_c                   16.813(5)
_cell_angle_alpha                102.528(5)
_cell_angle_beta                 102.781(5)
_cell_angle_gamma                101.233(5)
_cell_volume                     1580.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    177
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.28

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    3.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3799
_exptl_absorpt_correction_T_max  0.6778
_exptl_absorpt_process_details   
;
SADABS: Area-Detector Absorption Correction; 
Siemens Industrial Automation, Inc.:Madison, WI, 1996.  
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15385
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5562
_reflns_number_gt                4251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Ortep-3 for Windows 2.02'

_refine_special_details          
; 
A disordered C-C moiety was refined in two major contributors. The ratio of 
site occupationalfactor is 0.70/0.30. 56 parameters were restraint; 
36 parametres for SIMU, 2 for DELU and 18 for SAME/SADI instructions 
on refinement cycles. 

 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)+(0.0320P)²+1.3283P] 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         5562
_refine_ls_number_parameters     325
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.993
_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
Cd1 Cd 0.18075(4) 0.34101(3) 0.24677(2) 0.04593(12) Uani 1 1 d . . .
P1 P 0.31781(14) 0.18411(12) 0.39439(8) 0.0443(3) Uani 1 1 d . . .
P2 P -0.16304(12) 0.42152(12) 0.22454(8) 0.0400(3) Uani 1 1 d . . .
S1 S 0.31798(15) 0.37775(12) 0.40114(8) 0.0521(3) Uani 1 1 d . . .
Se1 Se 0.27061(6) 0.14202(5) 0.16791(3) 0.05523(16) Uani 1 1 d . . .
Se2 Se 0.21450(5) 0.55773(6) 0.19693(4) 0.06632(19) Uani 1 1 d . . .
S2 S -0.09416(13) 0.25101(12) 0.21918(9) 0.0501(3) Uani 1 1 d . . .
N1 N 0.4050(4) 0.1130(4) 0.3346(2) 0.0496(10) Uani 1 1 d . . .
N2 N 0.4851(4) 0.0192(4) 0.2257(2) 0.0518(10) Uani 1 1 d D B .
N3 N -0.0969(4) 0.5309(4) 0.1812(3) 0.0487(10) Uani 1 1 d . . .
N4 N 0.0093(4) 0.6655(4) 0.1133(2) 0.0464(10) Uani 1 1 d . . .
C1 C 0.3960(5) 0.0906(4) 0.2537(3) 0.0431(11) Uani 1 1 d . . .
C2 C 0.5820(6) -0.0330(6) 0.2843(3) 0.0741(18) Uani 1 1 d D . .
H2A H 0.5252 -0.1003 0.3037 0.089 Uiso 1 1 calc R A 1
H2B H 0.6432 0.0390 0.3331 0.089 Uiso 1 1 calc R A 1
C3 C 0.6744(14) -0.0943(13) 0.2324(5) 0.061(3) Uani 0.70(2) 1 d PDU B 1
H3A H 0.7618 -0.0281 0.2356 0.073 Uiso 0.70(2) 1 calc PR B 1
H3B H 0.7024 -0.1689 0.2509 0.073 Uiso 0.70(2) 1 calc PR B 1
C4 C 0.5701(14) -0.1416(14) 0.1433(5) 0.063(3) Uani 0.70(2) 1 d PDU B 1
H4A H 0.4989 -0.2251 0.1355 0.075 Uiso 0.70(2) 1 calc PR B 1
H4B H 0.6230 -0.1542 0.1007 0.075 Uiso 0.70(2) 1 calc PR B 1
C3A C 0.619(4) -0.143(3) 0.2227(13) 0.073(7) Uani 0.30(2) 1 d PDU B 2
H3A1 H 0.7098 -0.1619 0.2480 0.087 Uiso 0.30(2) 1 calc PR B 2
H3A2 H 0.5408 -0.2255 0.2031 0.087 Uiso 0.30(2) 1 calc PR B 2
C4A C 0.631(3) -0.078(3) 0.1514(13) 0.068(6) Uani 0.30(2) 1 d PDU B 2
H4A1 H 0.7198 -0.0052 0.1681 0.082 Uiso 0.30(2) 1 calc PR B 2
H4A2 H 0.6303 -0.1427 0.1005 0.082 Uiso 0.30(2) 1 calc PR B 2
C5 C 0.4957(6) -0.0254(5) 0.1391(3) 0.0570(13) Uani 1 1 d D . .
H5A H 0.5550 0.0460 0.1240 0.068 Uiso 1 1 calc R B 1
H5B H 0.3997 -0.0567 0.0986 0.068 Uiso 1 1 calc R B 1
C6 C 0.1313(6) 0.0776(5) 0.3637(3) 0.0583(13) Uani 1 1 d . . .
H6 H 0.0870 0.0812 0.3061 0.070 Uiso 1 1 calc R . .
C7 C 0.0334(6) 0.1270(7) 0.4169(4) 0.086(2) Uani 1 1 d . . .
H7A H -0.0655 0.0733 0.3919 0.129 Uiso 1 1 calc R . .
H7B H 0.0367 0.2192 0.4188 0.129 Uiso 1 1 calc R . .
H7C H 0.0674 0.1194 0.4734 0.129 Uiso 1 1 calc R . .
C8 C 0.1261(7) -0.0711(6) 0.3569(5) 0.099(2) Uani 1 1 d . . .
H8A H 0.1569 -0.0827 0.4126 0.149 Uiso 1 1 calc R . .
H8B H 0.1903 -0.0987 0.3244 0.149 Uiso 1 1 calc R . .
H8C H 0.0279 -0.1249 0.3293 0.149 Uiso 1 1 calc R . .
C9 C 0.4169(6) 0.1806(5) 0.5001(3) 0.0573(14) Uani 1 1 d . . .
H9 H 0.3981 0.0865 0.5016 0.069 Uiso 1 1 calc R . .
C10 C 0.3671(8) 0.2578(7) 0.5713(3) 0.092(2) Uani 1 1 d . . .
H10A H 0.4283 0.2588 0.6249 0.139 Uiso 1 1 calc R . .
H10B H 0.2675 0.2149 0.5663 0.139 Uiso 1 1 calc R . .
H10C H 0.3742 0.3483 0.5676 0.139 Uiso 1 1 calc R . .
C11 C 0.5811(6) 0.2324(6) 0.5149(4) 0.0791(18) Uani 1 1 d . . .
H11A H 0.6031 0.3245 0.5134 0.119 Uiso 1 1 calc R . .
H11B H 0.6120 0.1793 0.4715 0.119 Uiso 1 1 calc R . .
H11C H 0.6317 0.2261 0.5693 0.119 Uiso 1 1 calc R . .
C12 C 0.0208(5) 0.5813(4) 0.1618(3) 0.0408(11) Uani 1 1 d . . .
C13 C 0.1238(6) 0.7336(5) 0.0814(4) 0.0632(15) Uani 1 1 d . . .
H13A H 0.1722 0.6705 0.0554 0.076 Uiso 1 1 calc R . .
H13B H 0.1963 0.8041 0.1268 0.076 Uiso 1 1 calc R . .
C14 C 0.0422(6) 0.7914(6) 0.0169(4) 0.0696(16) Uani 1 1 d . . .
H14A H 0.0070 0.7272 -0.0386 0.084 Uiso 1 1 calc R . .
H14B H 0.1038 0.8729 0.0131 0.084 Uiso 1 1 calc R . .
C15 C -0.0836(6) 0.8206(6) 0.0506(4) 0.0790(18) Uani 1 1 d . . .
H15A H -0.1634 0.8252 0.0058 0.095 Uiso 1 1 calc R . .
H15B H -0.0526 0.9045 0.0950 0.095 Uiso 1 1 calc R . .
C16 C -0.1287(5) 0.7025(6) 0.0852(4) 0.0665(16) Uani 1 1 d . . .
H16A H -0.1694 0.7282 0.1322 0.080 Uiso 1 1 calc R . .
H16B H -0.2002 0.6287 0.0415 0.080 Uiso 1 1 calc R . .
C17 C -0.3573(5) 0.3671(5) 0.1688(3) 0.0530(13) Uani 1 1 d . . .
H17 H -0.4037 0.2984 0.1924 0.064 Uiso 1 1 calc R . .
C18 C -0.3799(6) 0.3031(6) 0.0747(3) 0.0736(16) Uani 1 1 d . . .
H18A H -0.4825 0.2652 0.0475 0.110 Uiso 1 1 calc R . .
H18B H -0.3291 0.2335 0.0684 0.110 Uiso 1 1 calc R . .
H18C H -0.3424 0.3703 0.0491 0.110 Uiso 1 1 calc R . .
C19 C -0.4331(6) 0.4824(6) 0.1802(4) 0.0764(18) Uani 1 1 d . . .
H19A H -0.3851 0.5538 0.1610 0.115 Uiso 1 1 calc R . .
H19B H -0.4277 0.5152 0.2390 0.115 Uiso 1 1 calc R . .
H19C H -0.5338 0.4501 0.1476 0.115 Uiso 1 1 calc R . .
C20 C -0.1490(5) 0.5088(5) 0.3345(3) 0.0520(12) Uani 1 1 d . . .
H20 H -0.1934 0.5843 0.3323 0.062 Uiso 1 1 calc R . .
C21 C 0.0088(6) 0.5674(6) 0.3860(3) 0.0692(16) Uani 1 1 d . . .
H21A H 0.0130 0.6266 0.4391 0.104 Uiso 1 1 calc R . .
H21B H 0.0612 0.6166 0.3554 0.104 Uiso 1 1 calc R . .
H21C H 0.0525 0.4961 0.3963 0.104 Uiso 1 1 calc R . .
C22 C -0.2363(7) 0.4183(6) 0.3758(4) 0.0762(17) Uani 1 1 d . . .
H22A H -0.1957 0.3428 0.3792 0.114 Uiso 1 1 calc R . .
H22B H -0.3365 0.3869 0.3424 0.114 Uiso 1 1 calc R . .
H22C H -0.2312 0.4683 0.4318 0.114 Uiso 1 1 calc R . .


_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
Cd1 S2 2.5472(14) . ?
Cd1 S1 2.5476(15) . ?
Cd1 Se2 2.5866(9) . ?
Cd1 Se1 2.6329(8) . ?
P1 N1 1.606(4) . ?
P1 C6 1.827(5) . ?
P1 C9 1.835(5) . ?
P1 S1 2.0195(18) . ?
P2 N3 1.599(4) . ?
P2 C17 1.821(5) . ?
P2 C20 1.840(5) . ?
P2 S2 2.0271(17) . ?
Se1 C1 1.916(5) . ?
Se2 C12 1.921(4) . ?
N1 C1 1.311(6) . ?
N2 C1 1.345(5) . ?
N2 C5 1.463(6) . ?
N2 C2 1.478(6) . ?
N3 C12 1.300(5) . ?
N4 C12 1.334(5) . ?
N4 C13 1.467(6) . ?
N4 C16 1.472(6) . ?
C2 C3A 1.53(2) . ?
C2 C3 1.519(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.525(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.544(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3A C4A 1.52(2) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5 1.512(18) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.529(7) . ?
C6 C8 1.537(7) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.522(7) . ?
C9 C10 1.521(7) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.506(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.509(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.514(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.527(7) . ?
C17 C19 1.537(7) . ?
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 . ?
C20 C21 1.511(7) . ?
C20 C22 1.530(7) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
S2 Cd1 S1 111.97(5) . . ?
S2 Cd1 Se2 105.92(3) . . ?
S1 Cd1 Se2 113.51(4) . . ?
S2 Cd1 Se1 105.72(4) . . ?
S1 Cd1 Se1 102.36(3) . . ?
Se2 Cd1 Se1 117.25(3) . . ?
N1 P1 C6 107.4(2) . . ?
N1 P1 C9 102.5(2) . . ?
C6 P1 C9 110.3(2) . . ?
N1 P1 S1 118.27(16) . . ?
C6 P1 S1 111.19(17) . . ?
C9 P1 S1 106.70(17) . . ?
N3 P2 C17 104.3(2) . . ?
N3 P2 C20 107.9(2) . . ?
C17 P2 C20 106.5(2) . . ?
N3 P2 S2 120.52(15) . . ?
C17 P2 S2 105.73(17) . . ?
C20 P2 S2 110.94(17) . . ?
P1 S1 Cd1 97.08(6) . . ?
C1 Se1 Cd1 106.73(14) . . ?
C12 Se2 Cd1 105.17(13) . . ?
P2 S2 Cd1 101.44(6) . . ?
C1 N1 P1 133.9(3) . . ?
C1 N2 C5 128.5(4) . . ?
C1 N2 C2 120.4(4) . . ?
C5 N2 C2 111.0(3) . . ?
C12 N3 P2 142.7(3) . . ?
C12 N4 C13 127.5(4) . . ?
C12 N4 C16 121.6(4) . . ?
C13 N4 C16 110.9(4) . . ?
N1 C1 N2 116.1(4) . . ?
N1 C1 Se1 129.2(3) . . ?
N2 C1 Se1 114.7(3) . . ?
N2 C2 C3A 101.8(8) . . ?
N2 C2 C3 104.8(5) . . ?
C3A C2 C3 23.9(12) . . ?
N2 C2 H2A 110.8 . . ?
C3A C2 H2A 90.5 . . ?
C3 C2 H2A 110.8 . . ?
N2 C2 H2B 110.8 . . ?
C3A C2 H2B 131.8 . . ?
C3 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C4 C3 C2 102.0(7) . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C3 C4 C5 103.0(7) . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C5 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C4A C3A C2 100.9(15) . . ?
C4A C3A H3A1 111.6 . . ?
C2 C3A H3A1 111.6 . . ?
C4A C3A H3A2 111.6 . . ?
C2 C3A H3A2 111.6 . . ?
H3A1 C3A H3A2 109.4 . . ?
C5 C4A C3A 101.5(15) . . ?
C5 C4A H4A1 111.5 . . ?
C3A C4A H4A1 111.5 . . ?
C5 C4A H4A2 111.5 . . ?
C3A C4A H4A2 111.5 . . ?
H4A1 C4A H4A2 109.3 . . ?
N2 C5 C4A 102.8(8) . . ?
N2 C5 C4 102.5(5) . . ?
C4A C5 C4 29.2(9) . . ?
N2 C5 H5A 111.3 . . ?
C4A C5 H5A 84.5 . . ?
C4 C5 H5A 111.3 . . ?
N2 C5 H5B 111.3 . . ?
C4A C5 H5B 134.3 . . ?
C4 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C7 C6 C8 111.3(5) . . ?
C7 C6 P1 114.8(4) . . ?
C8 C6 P1 112.9(4) . . ?
C7 C6 H6 105.7 . . ?
C8 C6 H6 105.7 . . ?
P1 C6 H6 105.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 110.4(5) . . ?
C11 C9 P1 110.4(4) . . ?
C10 C9 P1 113.4(4) . . ?
C11 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
P1 C9 H9 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 116.7(4) . . ?
N3 C12 Se2 129.2(3) . . ?
N4 C12 Se2 114.1(3) . . ?
N4 C13 C14 103.9(4) . . ?
N4 C13 H13A 111.0 . . ?
C14 C13 H13A 111.0 . . ?
N4 C13 H13B 111.0 . . ?
C14 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C13 C14 C15 103.6(4) . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C14 C15 C16 103.5(4) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
N4 C16 C15 103.4(4) . . ?
N4 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
N4 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
C18 C17 C19 110.2(4) . . ?
C18 C17 P2 110.5(3) . . ?
C19 C17 P2 112.4(4) . . ?
C18 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
P2 C17 H17 107.9 . . ?
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 . . ?
C21 C20 C22 112.4(4) . . ?
C21 C20 P2 111.4(3) . . ?
C22 C20 P2 111.6(4) . . ?
C21 C20 H20 107.0 . . ?
C22 C20 H20 107.0 . . ?
P2 C20 H20 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
N1 P1 S1 Cd1 64.03(18) . . . . ?
C6 P1 S1 Cd1 -60.9(2) . . . . ?
C9 P1 S1 Cd1 178.71(18) . . . . ?
S2 Cd1 S1 P1 79.34(6) . . . . ?
Se2 Cd1 S1 P1 -160.80(5) . . . . ?
Se1 Cd1 S1 P1 -33.46(6) . . . . ?
S2 Cd1 Se1 C1 -114.29(14) . . . . ?
S1 Cd1 Se1 C1 3.07(14) . . . . ?
Se2 Cd1 Se1 C1 127.97(14) . . . . ?
S2 Cd1 Se2 C12 3.00(14) . . . . ?
S1 Cd1 Se2 C12 -120.25(14) . . . . ?
Se1 Cd1 Se2 C12 120.63(14) . . . . ?
N3 P2 S2 Cd1 42.0(2) . . . . ?
C17 P2 S2 Cd1 159.60(17) . . . . ?
C20 P2 S2 Cd1 -85.37(18) . . . . ?
S1 Cd1 S2 P2 97.99(6) . . . . ?
Se2 Cd1 S2 P2 -26.23(7) . . . . ?
Se1 Cd1 S2 P2 -151.32(5) . . . . ?
C6 P1 N1 C1 68.3(5) . . . . ?
C9 P1 N1 C1 -175.4(5) . . . . ?
S1 P1 N1 C1 -58.5(5) . . . . ?
C17 P2 N3 C12 -149.0(6) . . . . ?
C20 P2 N3 C12 98.1(6) . . . . ?
S2 P2 N3 C12 -30.6(7) . . . . ?
P1 N1 C1 N2 -176.2(4) . . . . ?
P1 N1 C1 Se1 2.4(7) . . . . ?
C5 N2 C1 N1 177.5(4) . . . . ?
C2 N2 C1 N1 2.0(7) . . . . ?
C5 N2 C1 Se1 -1.3(6) . . . . ?
C2 N2 C1 Se1 -176.8(4) . . . . ?
Cd1 Se1 C1 N1 20.0(5) . . . . ?
Cd1 Se1 C1 N2 -161.3(3) . . . . ?
C1 N2 C2 C3A 161.1(14) . . . . ?
C5 N2 C2 C3A -15.1(15) . . . . ?
C1 N2 C2 C3 -174.5(7) . . . . ?
C5 N2 C2 C3 9.3(8) . . . . ?
N2 C2 C3 C4 -30.9(13) . . . . ?
C3A C2 C3 C4 55.0(19) . . . . ?
C2 C3 C4 C5 40.7(15) . . . . ?
N2 C2 C3A C4A 38(3) . . . . ?
C3 C2 C3A C4A -62(2) . . . . ?
C2 C3A C4A C5 -47(3) . . . . ?
C1 N2 C5 C4A 170.3(14) . . . . ?
C2 N2 C5 C4A -13.9(14) . . . . ?
C1 N2 C5 C4 -159.7(7) . . . . ?
C2 N2 C5 C4 16.1(8) . . . . ?
C3A C4A C5 N2 37(3) . . . . ?
C3A C4A C5 C4 -55(2) . . . . ?
C3 C4 C5 N2 -35.0(13) . . . . ?
C3 C4 C5 C4A 58.9(16) . . . . ?
N1 P1 C6 C7 177.5(4) . . . . ?
C9 P1 C6 C7 66.5(4) . . . . ?
S1 P1 C6 C7 -51.6(4) . . . . ?
N1 P1 C6 C8 48.5(5) . . . . ?
C9 P1 C6 C8 -62.4(5) . . . . ?
S1 P1 C6 C8 179.4(4) . . . . ?
N1 P1 C9 C11 48.7(4) . . . . ?
C6 P1 C9 C11 162.9(4) . . . . ?
S1 P1 C9 C11 -76.2(4) . . . . ?
N1 P1 C9 C10 173.1(4) . . . . ?
C6 P1 C9 C10 -72.7(5) . . . . ?
S1 P1 C9 C10 48.2(5) . . . . ?
P2 N3 C12 N4 171.6(5) . . . . ?
P2 N3 C12 Se2 -11.1(9) . . . . ?
C13 N4 C12 N3 -178.8(5) . . . . ?
C16 N4 C12 N3 1.7(7) . . . . ?
C13 N4 C12 Se2 3.6(6) . . . . ?
C16 N4 C12 Se2 -176.0(4) . . . . ?
Cd1 Se2 C12 N3 19.8(5) . . . . ?
Cd1 Se2 C12 N4 -162.9(3) . . . . ?
C12 N4 C13 C14 168.7(5) . . . . ?
C16 N4 C13 C14 -11.7(6) . . . . ?
N4 C13 C14 C15 30.9(6) . . . . ?
C13 C14 C15 C16 -38.7(6) . . . . ?
C12 N4 C16 C15 167.4(5) . . . . ?
C13 N4 C16 C15 -12.2(6) . . . . ?
C14 C15 C16 N4 31.1(6) . . . . ?
N3 P2 C17 C18 61.5(4) . . . . ?
C20 P2 C17 C18 175.4(4) . . . . ?
S2 P2 C17 C18 -66.5(4) . . . . ?
N3 P2 C17 C19 -62.0(4) . . . . ?
C20 P2 C17 C19 51.9(4) . . . . ?
S2 P2 C17 C19 170.0(3) . . . . ?
N3 P2 C20 C21 -64.7(4) . . . . ?
C17 P2 C20 C21 -176.1(4) . . . . ?
S2 P2 C20 C21 69.3(4) . . . . ?
N3 P2 C20 C22 168.8(4) . . . . ?
C17 P2 C20 C22 57.3(4) . . . . ?
S2 P2 C20 C22 -57.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 986594'
