# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_2

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Zn(Ni(pedt)2)2(O)2]'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C28 H20 N4 Ni2 O2 S8 Zn'
_chemical_formula_sum            'C28 H20 N4 Ni2 O2 S8 Zn'
_chemical_formula_weight         883.75

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   27.525(4)
_cell_length_b                   27.525(4)
_cell_length_c                   24.215(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15889(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.554
_exptl_crystal_F_000             2676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71085
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            230737
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.473
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_full        25.246
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             21594
_reflns_number_gt                11612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4698 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.117(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21594
_refine_ls_number_parameters     406
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.1182
_refine_ls_wR_factor_ref         0.2922
_refine_ls_wR_factor_gt          0.2825
_refine_ls_goodness_of_fit_ref   2.695
_refine_ls_restrained_S_all      2.774
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55943(10) 0.07315(7) 0.21311(7) 0.1329(7) Uani 1 1 d . . . . .
Ni1 Ni 0.49676(8) 0.29730(8) 0.45614(7) 0.1108(6) Uani 1 1 d . . . . .
Ni2 Ni 0.53483(12) -0.17943(10) 0.48189(9) 0.1500(9) Uani 1 1 d . . . . .
O1 O 0.6519(5) 0.1291(4) 0.2100(5) 0.156(4) Uani 1 1 d . U . . .
O2 O 0.4708(6) 0.0187(4) 0.2181(4) 0.149(4) Uani 1 1 d . U . . .
N1 N 0.5523(5) 0.1204(4) 0.2780(4) 0.115(3) Uani 1 1 d D U . . .
C1 C 0.5878(6) 0.1431(5) 0.3182(5) 0.103(4) Uani 1 1 d D U . . .
H1 H 0.6175 0.1361 0.3200 0.124 Uiso 1 1 calc R U . . .
C2 C 0.5849(6) 0.1755(5) 0.3568(5) 0.103(3) Uani 1 1 d D U . . .
H2 H 0.6124 0.1906 0.3839 0.123 Uiso 1 1 calc R U . . .
C3 C 0.5407(6) 0.1877(5) 0.3575(5) 0.109(4) Uani 1 1 d D U . . .
C4 C 0.5013(6) 0.1631(5) 0.3155(5) 0.106(4) Uani 1 1 d D U . . .
H4 H 0.4711 0.1692 0.3133 0.128 Uiso 1 1 calc R U . . .
C5 C 0.5076(6) 0.1292(6) 0.2770(5) 0.121(4) Uani 1 1 d D U . . .
H5 H 0.4806 0.1120 0.2496 0.146 Uiso 1 1 calc R U . . .
C6 C 0.5359(5) 0.2233(5) 0.3976(6) 0.104(3) Uani 1 1 d . U . . .
C7 C 0.5669(6) 0.2421(6) 0.4471(5) 0.108(4) Uani 1 1 d . U . . .
H7 H 0.5930 0.2309 0.4547 0.130 Uiso 1 1 calc R U . . .
S1 S 0.48885(17) 0.24775(17) 0.38580(14) 0.1169(11) Uani 1 1 d . U . . .
S2 S 0.55962(17) 0.28287(16) 0.49264(14) 0.1165(11) Uani 1 1 d . U . . .
N2 N 0.4408(6) 0.4625(5) 0.6499(4) 0.135(4) Uani 1 1 d D U . . .
C8 C 0.4168(8) 0.4588(7) 0.5994(5) 0.139(5) Uani 1 1 d D U . . .
H8 H 0.3960 0.4767 0.5943 0.166 Uiso 1 1 calc R U . . .
C9 C 0.4219(7) 0.4313(7) 0.5584(5) 0.133(5) Uani 1 1 d D U . . .
H9 H 0.4063 0.4321 0.5246 0.160 Uiso 1 1 calc R U . . .
C10 C 0.4504(7) 0.3996(7) 0.5627(5) 0.132(5) Uani 1 1 d D U . . .
C11 C 0.4701(8) 0.3997(6) 0.6165(5) 0.138(5) Uani 1 1 d D U . . .
H11 H 0.4870 0.3785 0.6245 0.166 Uiso 1 1 calc R U . . .
C12 C 0.4640(8) 0.4312(7) 0.6568(5) 0.145(5) Uani 1 1 d D U . . .
H12 H 0.4774 0.4305 0.6919 0.174 Uiso 1 1 calc R U . . .
C13 C 0.4563(8) 0.3696(7) 0.5186(6) 0.132(5) Uani 1 1 d . U . . .
C14 C 0.4311(7) 0.3587(7) 0.4684(5) 0.133(5) Uani 1 1 d . U . . .
H14 H 0.4087 0.3742 0.4603 0.159 Uiso 1 1 calc R U . . .
S3 S 0.5028(2) 0.34294(18) 0.52952(15) 0.1307(14) Uani 1 1 d . U . . .
S4 S 0.43798(19) 0.31823(18) 0.41941(14) 0.1260(12) Uani 1 1 d . U . . .
N3 N 0.5704(6) 0.0235(4) 0.2737(4) 0.127(4) Uani 1 1 d D U . . .
C15 C 0.6084(8) 0.0082(7) 0.2696(6) 0.160(6) Uani 1 1 d D U . . .
H15 H 0.6319 0.0198 0.2389 0.192 Uiso 1 1 calc R U . . .
C16 C 0.6150(8) -0.0240(7) 0.3086(6) 0.157(6) Uani 1 1 d D U . . .
H16 H 0.6460 -0.0290 0.3075 0.188 Uiso 1 1 calc R U . . .
C17 C 0.5749(8) -0.0491(6) 0.3497(6) 0.151(5) Uani 1 1 d D U . . .
C18 C 0.5379(7) -0.0290(6) 0.3566(5) 0.129(5) Uani 1 1 d D U . . .
H18 H 0.5134 -0.0406 0.3864 0.155 Uiso 1 1 calc R U . . .
C19 C 0.5379(7) 0.0086(6) 0.3184(6) 0.133(5) Uani 1 1 d D U . . .
H19 H 0.5147 0.0237 0.3241 0.160 Uiso 1 1 calc R U . . .
C20 C 0.5765(9) -0.0908(7) 0.3901(6) 0.149(6) Uani 1 1 d . U . . .
C21 C 0.5997(13) -0.1238(10) 0.3826(10) 0.227(10) Uani 1 1 d . U . . .
H21 H 0.6176 -0.1198 0.3489 0.273 Uiso 1 1 calc R U . . .
S5 S 0.5277(3) -0.11453(18) 0.44179(16) 0.1492(16) Uani 1 1 d . U . . .
S6 S 0.6003(4) -0.1683(4) 0.4238(4) 0.256(4) Uani 1 1 d . U . . .
N4 N 0.4510(6) -0.4241(5) 0.6565(4) 0.131(4) Uani 1 1 d D U . . .
C22 C 0.4176(7) -0.3997(6) 0.6627(5) 0.128(5) Uani 1 1 d D U . . .
H22 H 0.3886 -0.4150 0.6884 0.154 Uiso 1 1 calc R U . . .
C23 C 0.4254(7) -0.3546(6) 0.6330(5) 0.122(4) Uani 1 1 d D U . . .
H23 H 0.4010 -0.3407 0.6378 0.147 Uiso 1 1 calc R U . . .
C24 C 0.4711(8) -0.3278(6) 0.5943(6) 0.138(5) Uani 1 1 d D U . . .
C25 C 0.5040(7) -0.3542(6) 0.5868(5) 0.132(5) Uani 1 1 d D U . . .
H25 H 0.5333 -0.3406 0.5615 0.159 Uiso 1 1 calc R U . . .
C26 C 0.4903(7) -0.4015(6) 0.6193(6) 0.136(5) Uani 1 1 d D U . . .
H26 H 0.5116 -0.4187 0.6137 0.164 Uiso 1 1 calc R U . . .
C27 C 0.4830(8) -0.2778(7) 0.5636(6) 0.137(5) Uani 1 1 d . U . . .
C28 C 0.4545(10) -0.2503(7) 0.5694(8) 0.165(7) Uani 1 1 d . U . . .
H28 H 0.4237 -0.2654 0.5930 0.197 Uiso 1 1 calc R U . . .
S7 S 0.5372(3) -0.2510(2) 0.5159(2) 0.177(2) Uani 1 1 d . U . . .
S8 S 0.4708(3) -0.1901(2) 0.5366(2) 0.172(2) Uani 1 1 d . U . . .


_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 N2 2.083(11) 6_654 ?
Zn1 N4 2.097(12) 6_664 ?
Zn1 N1 2.111(9) . ?
Zn1 N3 2.126(11) . ?
Zn1 O2 2.135(13) . ?
Zn1 O1 2.221(13) . ?
Ni1 S1 2.124(3) . ?
Ni1 S3 2.134(3) . ?
Ni1 S2 2.149(4) . ?
Ni1 S4 2.162(4) . ?
Ni2 S8 2.106(6) . ?
Ni2 S5 2.127(4) . ?
Ni2 S7 2.167(4) . ?
Ni2 S6 2.184(9) . ?
N1 C1 1.296(13) . ?
N1 C5 1.367(14) . ?
C1 C2 1.321(13) . ?
C2 C3 1.414(15) . ?
C3 C4 1.390(14) . ?
C3 C6 1.430(16) . ?
C4 C5 1.391(14) . ?
C6 C7 1.413(17) . ?
C6 S1 1.756(14) . ?
C7 S2 1.655(13) . ?
N2 C12 1.316(14) . ?
N2 C8 1.367(14) . ?
N2 Zn1 2.083(11) 6_665 ?
C8 C9 1.298(14) . ?
C9 C10 1.438(15) . ?
C10 C13 1.407(17) . ?
C10 C11 1.412(14) . ?
C11 C12 1.373(15) . ?
C13 C14 1.357(19) . ?
C13 S3 1.785(14) . ?
C14 S4 1.702(15) . ?
N3 C15 1.312(16) . ?
N3 C19 1.332(14) . ?
C15 C16 1.367(16) . ?
C16 C17 1.387(17) . ?
C17 C18 1.392(17) . ?
C17 C20 1.52(2) . ?
C18 C19 1.387(15) . ?
C20 C21 1.36(3) . ?
C20 S5 1.710(18) . ?
C21 S6 1.59(2) . ?
N4 C26 1.303(15) . ?
N4 C22 1.392(14) . ?
N4 Zn1 2.097(12) 6_655 ?
C22 C23 1.355(15) . ?
C23 C24 1.442(17) . ?
C24 C25 1.430(16) . ?
C24 C27 1.45(2) . ?
C25 C26 1.402(16) . ?
C27 C28 1.34(2) . ?
C27 S7 1.734(18) . ?
C28 S8 1.683(17) . ?

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
N2 Zn1 N4 91.5(4) 6_654 6_664 ?
N2 Zn1 N1 175.2(5) 6_654 . ?
N4 Zn1 N1 88.9(4) 6_664 . ?
N2 Zn1 N3 91.4(4) 6_654 . ?
N4 Zn1 N3 177.1(4) 6_664 . ?
N1 Zn1 N3 88.3(4) . . ?
N2 Zn1 O2 87.2(5) 6_654 . ?
N4 Zn1 O2 91.0(5) 6_664 . ?
N1 Zn1 O2 88.0(4) . . ?
N3 Zn1 O2 89.4(5) . . ?
N2 Zn1 O1 93.4(5) 6_654 . ?
N4 Zn1 O1 90.3(5) 6_664 . ?
N1 Zn1 O1 91.4(5) . . ?
N3 Zn1 O1 89.3(5) . . ?
O2 Zn1 O1 178.6(4) . . ?
S1 Ni1 S3 176.8(2) . . ?
S1 Ni1 S2 92.55(15) . . ?
S3 Ni1 S2 86.21(15) . . ?
S1 Ni1 S4 89.50(15) . . ?
S3 Ni1 S4 91.92(15) . . ?
S2 Ni1 S4 175.8(2) . . ?
S8 Ni2 S5 88.9(2) . . ?
S8 Ni2 S7 92.2(2) . . ?
S5 Ni2 S7 174.2(3) . . ?
S8 Ni2 S6 178.8(3) . . ?
S5 Ni2 S6 90.3(2) . . ?
S7 Ni2 S6 88.5(2) . . ?
C1 N1 C5 117.2(10) . . ?
C1 N1 Zn1 125.1(9) . . ?
C5 N1 Zn1 117.6(8) . . ?
N1 C1 C2 124.8(12) . . ?
C1 C2 C3 121.3(11) . . ?
C4 C3 C2 115.4(10) . . ?
C4 C3 C6 120.9(12) . . ?
C2 C3 C6 123.8(11) . . ?
C3 C4 C5 119.3(11) . . ?
N1 C5 C4 122.0(12) . . ?
C7 C6 C3 125.6(12) . . ?
C7 C6 S1 115.0(10) . . ?
C3 C6 S1 119.4(10) . . ?
C6 C7 S2 124.0(11) . . ?
C6 S1 Ni1 104.9(5) . . ?
C7 S2 Ni1 103.5(5) . . ?
C12 N2 C8 116.1(11) . . ?
C12 N2 Zn1 121.0(9) . 6_665 ?
C8 N2 Zn1 122.9(8) . 6_665 ?
C9 C8 N2 122.6(12) . . ?
C8 C9 C10 123.3(11) . . ?
C13 C10 C11 122.8(11) . . ?
C13 C10 C9 124.1(11) . . ?
C11 C10 C9 113.1(10) . . ?
C12 C11 C10 119.3(11) . . ?
N2 C12 C11 125.1(12) . . ?
C14 C13 C10 127.8(13) . . ?
C14 C13 S3 115.7(11) . . ?
C10 C13 S3 116.6(10) . . ?
C13 C14 S4 123.9(12) . . ?
C13 S3 Ni1 105.0(5) . . ?
C14 S4 Ni1 103.4(5) . . ?
C15 N3 C19 118.9(12) . . ?
C15 N3 Zn1 123.1(10) . . ?
C19 N3 Zn1 118.0(10) . . ?
N3 C15 C16 122.9(14) . . ?
C15 C16 C17 119.1(15) . . ?
C16 C17 C18 116.5(13) . . ?
C16 C17 C20 121.3(15) . . ?
C18 C17 C20 121.6(14) . . ?
C19 C18 C17 119.3(14) . . ?
N3 C19 C18 121.4(13) . . ?
C21 C20 C17 128.1(16) . . ?
C21 C20 S5 112.6(14) . . ?
C17 C20 S5 116.4(14) . . ?
C20 C21 S6 128.4(18) . . ?
C20 S5 Ni2 105.7(6) . . ?
C21 S6 Ni2 100.8(10) . . ?
C26 N4 C22 115.8(12) . . ?
C26 N4 Zn1 125.6(10) . 6_655 ?
C22 N4 Zn1 118.1(9) . 6_655 ?
C23 C22 N4 123.0(14) . . ?
C22 C23 C24 120.8(13) . . ?
C25 C24 C23 115.8(12) . . ?
C25 C24 C27 121.2(15) . . ?
C23 C24 C27 123.0(14) . . ?
C26 C25 C24 117.2(13) . . ?
N4 C26 C25 127.2(13) . . ?
C28 C27 C24 124.4(17) . . ?
C28 C27 S7 116.8(15) . . ?
C24 C27 S7 118.8(13) . . ?
C27 C28 S8 124.3(18) . . ?
C27 S7 Ni2 103.2(6) . . ?
C28 S8 Ni2 103.1(8) . . ?

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
C5 N1 C1 C2 -3(2) . . . . ?
Zn1 N1 C1 C2 175.6(10) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
C1 C2 C3 C4 0.4(18) . . . . ?
C1 C2 C3 C6 -178.8(12) . . . . ?
C2 C3 C4 C5 0.2(19) . . . . ?
C6 C3 C4 C5 179.3(12) . . . . ?
C1 N1 C5 C4 3(2) . . . . ?
Zn1 N1 C5 C4 -175.3(10) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C4 C3 C6 C7 167.8(13) . . . . ?
C2 C3 C6 C7 -13(2) . . . . ?
C4 C3 C6 S1 -13.1(17) . . . . ?
C2 C3 C6 S1 165.9(10) . . . . ?
C3 C6 C7 S2 -179.5(10) . . . . ?
S1 C6 C7 S2 1.5(15) . . . . ?
C7 C6 S1 Ni1 -1.3(11) . . . . ?
C3 C6 S1 Ni1 179.5(9) . . . . ?
C6 C7 S2 Ni1 -0.8(12) . . . . ?
C12 N2 C8 C9 -8(3) . . . . ?
Zn1 N2 C8 C9 173.0(14) 6_665 . . . ?
N2 C8 C9 C10 4(3) . . . . ?
C8 C9 C10 C13 -180.0(19) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
C13 C10 C11 C12 178.3(18) . . . . ?
C9 C10 C11 C12 -4(3) . . . . ?
C8 N2 C12 C11 6(3) . . . . ?
Zn1 N2 C12 C11 -174.6(15) 6_665 . . . ?
C10 C11 C12 N2 0(3) . . . . ?
C11 C10 C13 C14 167.8(18) . . . . ?
C9 C10 C13 C14 -10(3) . . . . ?
C11 C10 C13 S3 -13(2) . . . . ?
C9 C10 C13 S3 170.0(15) . . . . ?
C10 C13 C14 S4 -175.9(15) . . . . ?
S3 C13 C14 S4 5(2) . . . . ?
C14 C13 S3 Ni1 -3.3(15) . . . . ?
C10 C13 S3 Ni1 177.2(13) . . . . ?
C13 C14 S4 Ni1 -3.3(16) . . . . ?
C19 N3 C15 C16 2(2) . . . . ?
Zn1 N3 C15 C16 -179.6(13) . . . . ?
N3 C15 C16 C17 10(3) . . . . ?
C15 C16 C17 C18 -15(3) . . . . ?
C15 C16 C17 C20 172.8(16) . . . . ?
C16 C17 C18 C19 9(2) . . . . ?
C20 C17 C18 C19 -179.6(15) . . . . ?
C15 N3 C19 C18 -9(2) . . . . ?
Zn1 N3 C19 C18 172.4(12) . . . . ?
C17 C18 C19 N3 4(2) . . . . ?
C16 C17 C20 C21 -26(3) . . . . ?
C18 C17 C20 C21 163(2) . . . . ?
C16 C17 C20 S5 175.3(14) . . . . ?
C18 C17 C20 S5 4(2) . . . . ?
C17 C20 C21 S6 -178(2) . . . . ?
S5 C20 C21 S6 -18(4) . . . . ?
C21 C20 S5 Ni2 10(2) . . . . ?
C17 C20 S5 Ni2 172.0(12) . . . . ?
C20 C21 S6 Ni2 16(3) . . . . ?
C26 N4 C22 C23 -1(2) . . . . ?
Zn1 N4 C22 C23 171.6(11) 6_655 . . . ?
N4 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 4(2) . . . . ?
C22 C23 C24 C27 -176.7(14) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C27 C24 C25 C26 178.3(15) . . . . ?
C22 N4 C26 C25 3(2) . . . . ?
Zn1 N4 C26 C25 -169.1(12) 6_655 . . . ?
C24 C25 C26 N4 -1(2) . . . . ?
C25 C24 C27 C28 -178.7(17) . . . . ?
C23 C24 C27 C28 2(3) . . . . ?
C25 C24 C27 S7 2(2) . . . . ?
C23 C24 C27 S7 -177.3(12) . . . . ?
C24 C27 C28 S8 176.2(14) . . . . ?
S7 C27 C28 S8 -4(2) . . . . ?
C28 C27 S7 Ni2 -1.1(15) . . . . ?
C24 C27 S7 Ni2 178.6(11) . . . . ?
C27 C28 S8 Ni2 7.0(18) . . . . ?

_refine_diff_density_max         1.379
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.102
_exptl_crystal_recrystallization_method 'Direct from synthesis'
_database_code_depnum_ccdc_archive 'CCDC 1011922'
#######################################################################
#
#                 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_cjk13tf20a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Zn(Ni(pedt)2)2(dmf)].2dmf'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C34 H34 N6 Ni2 O2 S8 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C40 H48 N8 Ni2 O4 S8 Zn'
_chemical_formula_weight         1144.13

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.350(2)
_cell_length_b                   22.346(2)
_cell_length_c                   15.4658(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.269(7)
_cell_angle_gamma                90.00
_cell_volume                     5065.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius FR591 Kappa APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            143043
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         35.14
_reflns_number_total             11255
_reflns_number_gt                8975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Ver. 2009.3-0 (Bruker-AXS, 2009)'
_computing_cell_refinement       'SAINT Ver. 7.60A  (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT Ver. 7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0402P)²+8.6728P] 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         11255
_refine_ls_number_parameters     340
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82307(10) 0.18866(7) 0.25847(11) 0.0225(3) Uani 1 1 d . . .
H1 H 0.8261 0.2194 0.3017 0.027 Uiso 1 1 calc R . .
C2 C 0.74480(10) 0.15390(7) 0.23130(11) 0.0224(3) Uani 1 1 d . . .
H2 H 0.6961 0.1608 0.2562 0.027 Uiso 1 1 calc R . .
C3 C 0.73799(9) 0.10859(6) 0.16694(10) 0.0184(2) Uani 1 1 d . . .
C4 C 0.81370(10) 0.10008(7) 0.13501(11) 0.0205(3) Uani 1 1 d . . .
H4 H 0.8128 0.0696 0.0920 0.025 Uiso 1 1 calc R . .
C5 C 0.88996(10) 0.13651(7) 0.16664(11) 0.0201(2) Uani 1 1 d . . .
H5 H 0.9408 0.1297 0.1449 0.024 Uiso 1 1 calc R . .
C6 C 0.65387(10) 0.07298(7) 0.13175(10) 0.0189(2) Uani 1 1 d . . .
C7 C 0.59417(10) 0.06152(7) 0.18027(10) 0.0210(3) Uani 1 1 d . . .
H7 H 0.6073 0.0762 0.2405 0.025 Uiso 1 1 calc R . .
C8 C 0.89625(10) 0.36764(7) 0.25240(11) 0.0223(3) Uani 1 1 d . . .
H8 H 0.9454 0.3755 0.3053 0.027 Uiso 1 1 calc R . .
C9 C 0.82971(10) 0.41127(7) 0.22266(11) 0.0226(3) Uani 1 1 d . . .
H9 H 0.8341 0.4480 0.2545 0.027 Uiso 1 1 calc R . .
C10 C 0.75580(10) 0.40065(7) 0.14498(10) 0.0194(2) Uani 1 1 d . . .
C11 C 0.75400(10) 0.34522(7) 0.10212(11) 0.0219(3) Uani 1 1 d . . .
H11 H 0.7049 0.3355 0.0501 0.026 Uiso 1 1 calc R . .
C12 C 0.82378(10) 0.30471(7) 0.13583(11) 0.0221(3) Uani 1 1 d . . .
H12 H 0.8217 0.2677 0.1050 0.026 Uiso 1 1 calc R . .
C13 C 0.68363(10) 0.44521(7) 0.10972(11) 0.0211(3) Uani 1 1 d . . .
C14 C 0.69607(12) 0.50521(8) 0.12505(14) 0.0298(4) Uani 1 1 d . . .
H14 H 0.7534 0.5195 0.1618 0.036 Uiso 1 1 calc R . .
C15 C 0.99645(17) 0.27816(11) 0.04467(16) 0.0321(4) Uani 0.821(3) 1 d PDU A 1
H15 H 0.9652 0.3151 0.0428 0.038 Uiso 0.821(3) 1 calc PR A 1
C16 C 1.0819(3) 0.21078(14) -0.0221(2) 0.0490(7) Uani 0.821(3) 1 d PU A 1
H16A H 1.0914 0.1904 0.0361 0.074 Uiso 0.821(3) 1 calc PR A 1
H16B H 1.1411 0.2203 -0.0305 0.074 Uiso 0.821(3) 1 calc PR A 1
H16C H 1.0475 0.1846 -0.0712 0.074 Uiso 0.821(3) 1 calc PR A 1
C17 C 1.0184(3) 0.3053(2) -0.0998(3) 0.0718(11) Uani 0.821(3) 1 d PU A 1
H17B H 0.9758 0.2868 -0.1533 0.108 Uiso 0.821(3) 1 calc PR A 1
H17C H 1.0774 0.3116 -0.1108 0.108 Uiso 0.821(3) 1 calc PR A 1
H17A H 0.9938 0.3438 -0.0877 0.108 Uiso 0.821(3) 1 calc PR A 1
C18 C 1.0225(8) 0.2299(5) 0.0570(8) 0.0345(10) Uani 0.179(3) 1 d PDU A 2
H18 H 1.0495 0.1915 0.0718 0.041 Uiso 0.179(3) 1 calc PR A 2
C19 C 0.9571(13) 0.3022(7) -0.0578(11) 0.057(2) Uani 0.179(3) 1 d PU A 2
H19A H 0.9862 0.3386 -0.0268 0.086 Uiso 0.179(3) 1 calc PR A 2
H19B H 0.8990 0.2958 -0.0452 0.086 Uiso 0.179(3) 1 calc PR A 2
H19C H 0.9462 0.3068 -0.1232 0.086 Uiso 0.179(3) 1 calc PR A 2
C20 C 1.0556(13) 0.2208(8) -0.0890(11) 0.0537(19) Uani 0.179(3) 1 d PU A 2
H20A H 1.0795 0.2502 -0.1231 0.081 Uiso 0.179(3) 1 calc PR A 2
H20B H 1.0086 0.1965 -0.1311 0.081 Uiso 0.179(3) 1 calc PR A 2
H20C H 1.1053 0.1948 -0.0547 0.081 Uiso 0.179(3) 1 calc PR A 2
C21 C 0.6544(3) 0.33442(14) 0.2905(3) 0.0695(8) Uani 1 1 d U . .
H21 H 0.6063 0.3423 0.2368 0.083 Uiso 1 1 calc R . .
C22 C 0.7625(3) 0.3730(2) 0.4272(3) 0.0851(9) Uani 1 1 d U . .
H22A H 0.7835 0.3313 0.4317 0.128 Uiso 1 1 calc R . .
H22B H 0.7435 0.3831 0.4805 0.128 Uiso 1 1 calc R . .
H22C H 0.8122 0.3995 0.4240 0.128 Uiso 1 1 calc R . .
C23 C 0.6473(3) 0.43954(15) 0.3274(3) 0.0770(10) Uani 1 1 d U . .
H23A H 0.5951 0.4387 0.2724 0.116 Uiso 1 1 calc R . .
H23B H 0.6937 0.4670 0.3186 0.116 Uiso 1 1 calc R . .
H23C H 0.6271 0.4532 0.3785 0.116 Uiso 1 1 calc R . .
N1 N 0.89516(8) 0.18091(6) 0.22656(9) 0.0189(2) Uani 1 1 d . A .
N2 N 0.89492(8) 0.31491(6) 0.21042(10) 0.0212(2) Uani 1 1 d . A .
N3 N 1.0303(2) 0.26636(13) -0.0228(2) 0.0376(5) Uani 0.821(3) 1 d PU A 1
N4 N 1.0157(14) 0.2520(7) -0.0260(14) 0.0415(11) Uani 0.179(3) 1 d PU A 2
N5 N 0.6855(2) 0.38027(11) 0.3459(2) 0.0645(6) Uani 1 1 d U . .
Ni1 Ni 0.5000 0.0000 0.0000 0.01744(6) Uani 1 2 d S . .
Ni2 Ni 0.5000 0.5000 0.0000 0.02055(6) Uani 1 2 d S . .
O1 O 1.0023(3) 0.24494(12) 0.1096(2) 0.0270(4) Uani 0.821(3) 1 d PDU A 1
O2 O 0.9962(16) 0.2556(8) 0.1144(12) 0.0316(12) Uani 0.179(3) 1 d PDU A 2
O3 O 0.6825(3) 0.28297(12) 0.3028(3) 0.1065(12) Uani 1 1 d . . .
S1 S 0.62777(3) 0.04570(2) 0.02134(3) 0.02538(8) Uani 1 1 d . . .
S2 S 0.49613(3) 0.021259(19) 0.13449(3) 0.02259(8) Uani 1 1 d . . .
S3 S 0.57753(3) 0.420138(18) 0.04352(3) 0.02384(8) Uani 1 1 d . . .
S4 S 0.61007(3) 0.55518(2) 0.07913(4) 0.03351(11) Uani 1 1 d . . .
Zn1 Zn 1.0000 0.247666(10) 0.2500 0.01725(5) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(2) . ?
C1 C2 1.387(2) . ?
C2 C3 1.402(2) . ?
C3 C4 1.404(2) . ?
C3 C6 1.4763(19) . ?
C4 C5 1.3901(19) . ?
C5 N1 1.3437(19) . ?
C6 C7 1.370(2) . ?
C6 S1 1.7440(15) . ?
C7 S2 1.7155(15) . ?
C8 N2 1.343(2) . ?
C8 C9 1.388(2) . ?
C9 C10 1.406(2) . ?
C10 C11 1.401(2) . ?
C10 C13 1.469(2) . ?
C11 C12 1.381(2) . ?
C12 N2 1.3517(19) . ?
C13 C14 1.365(2) . ?
C13 S3 1.7392(16) . ?
C14 S4 1.7136(16) . ?
C15 O1 1.231(4) . ?
C15 N3 1.323(4) . ?
C16 N3 1.471(4) . ?
C17 N3 1.442(4) . ?
C18 O2 1.222(9) . ?
C18 N4 1.35(2) . ?
C19 N4 1.43(2) . ?
C20 N4 1.47(3) . ?
C21 O3 1.223(4) . ?
C21 N5 1.330(4) . ?
C22 N5 1.456(5) . ?
C23 N5 1.443(4) . ?
N1 Zn1 2.1448(12) . ?
N2 Zn1 2.1559(12) . ?
Ni1 S1 2.1479(4) 5_655 ?
Ni1 S1 2.1479(4) . ?
Ni1 S2 2.1516(4) . ?
Ni1 S2 2.1516(4) 5_655 ?
Ni2 S3 2.1397(4) . ?
Ni2 S3 2.1398(4) 5_665 ?
Ni2 S4 2.1553(5) . ?
Ni2 S4 2.1553(5) 5_665 ?
O1 Zn1 2.183(3) . ?
O2 Zn1 2.089(16) . ?
Zn1 O2 2.089(16) 2_755 ?
Zn1 N1 2.1448(12) 2_755 ?
Zn1 N2 2.1559(12) 2_755 ?
Zn1 O1 2.183(3) 2_755 ?

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 C1 C2 123.20(14) . . ?
C1 C2 C3 119.68(14) . . ?
C2 C3 C4 116.91(12) . . ?
C2 C3 C6 121.60(13) . . ?
C4 C3 C6 121.45(13) . . ?
C5 C4 C3 119.68(14) . . ?
N1 C5 C4 123.13(14) . . ?
C7 C6 C3 123.56(13) . . ?
C7 C6 S1 118.31(11) . . ?
C3 C6 S1 118.10(11) . . ?
C6 C7 S2 121.30(12) . . ?
N2 C8 C9 123.51(14) . . ?
C8 C9 C10 119.50(14) . . ?
C11 C10 C9 116.80(13) . . ?
C11 C10 C13 121.12(13) . . ?
C9 C10 C13 122.08(14) . . ?
C12 C11 C10 119.78(14) . . ?
N2 C12 C11 123.45(14) . . ?
C14 C13 C10 123.38(14) . . ?
C14 C13 S3 118.48(11) . . ?
C10 C13 S3 118.13(12) . . ?
C13 C14 S4 121.14(13) . . ?
O1 C15 N3 124.9(2) . . ?
O2 C18 N4 124.6(15) . . ?
O3 C21 N5 125.6(5) . . ?
C5 N1 C1 117.36(12) . . ?
C5 N1 Zn1 121.21(10) . . ?
C1 N1 Zn1 120.28(10) . . ?
C8 N2 C12 116.94(12) . . ?
C8 N2 Zn1 124.87(10) . . ?
C12 N2 Zn1 118.14(10) . . ?
C15 N3 C17 123.2(3) . . ?
C15 N3 C16 119.9(3) . . ?
C17 N3 C16 116.9(3) . . ?
C18 N4 C19 118.5(17) . . ?
C18 N4 C20 121.7(15) . . ?
C19 N4 C20 119.1(16) . . ?
C21 N5 C23 122.2(4) . . ?
C21 N5 C22 120.9(3) . . ?
C23 N5 C22 116.9(3) . . ?
S1 Ni1 S1 180.0 5_655 . ?
S1 Ni1 S2 88.137(15) 5_655 . ?
S1 Ni1 S2 91.862(16) . . ?
S1 Ni1 S2 91.862(15) 5_655 5_655 ?
S1 Ni1 S2 88.140(15) . 5_655 ?
S2 Ni1 S2 180.0 . 5_655 ?
S3 Ni2 S3 180.000(12) . 5_665 ?
S3 Ni2 S4 91.691(17) . . ?
S3 Ni2 S4 88.310(17) 5_665 . ?
S3 Ni2 S4 88.310(17) . 5_665 ?
S3 Ni2 S4 91.690(17) 5_665 5_665 ?
S4 Ni2 S4 180.0 . 5_665 ?
C15 O1 Zn1 140.9(2) . . ?
C18 O2 Zn1 140.5(14) . . ?
C6 S1 Ni1 104.51(5) . . ?
C7 S2 Ni1 104.01(5) . . ?
C13 S3 Ni2 104.64(5) . . ?
C14 S4 Ni2 103.90(6) . . ?
O2 Zn1 O2 170.2(9) 2_755 . ?
O2 Zn1 N1 95.4(6) 2_755 2_755 ?
O2 Zn1 N1 91.4(5) . 2_755 ?
O2 Zn1 N1 91.4(5) 2_755 . ?
O2 Zn1 N1 95.4(6) . . ?
N1 Zn1 N1 91.86(7) 2_755 . ?
O2 Zn1 N2 81.9(5) 2_755 2_755 ?
O2 Zn1 N2 91.2(6) . 2_755 ?
N1 Zn1 N2 88.63(5) 2_755 2_755 ?
N1 Zn1 N2 173.37(5) . 2_755 ?
O2 Zn1 N2 91.2(6) 2_755 . ?
O2 Zn1 N2 82.0(5) . . ?
N1 Zn1 N2 173.37(5) 2_755 . ?
N1 Zn1 N2 88.64(5) . . ?
N2 Zn1 N2 91.64(7) 2_755 . ?
O2 Zn1 O1 175.9(5) 2_755 . ?
O2 Zn1 O1 6.9(5) . . ?
N1 Zn1 O1 85.16(9) 2_755 . ?
N1 Zn1 O1 92.61(11) . . ?
N2 Zn1 O1 94.02(11) 2_755 . ?
N2 Zn1 O1 88.21(9) . . ?
O2 Zn1 O1 6.9(5) 2_755 2_755 ?
O2 Zn1 O1 175.9(5) . 2_755 ?
N1 Zn1 O1 92.61(11) 2_755 2_755 ?
N1 Zn1 O1 85.16(9) . 2_755 ?
N2 Zn1 O1 88.21(9) 2_755 2_755 ?
N2 Zn1 O1 94.02(11) . 2_755 ?
O1 Zn1 O1 176.80(15) . 2_755 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        35.15
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.095
_exptl_crystal_recrystallization_method 'Direct from synthesis'
_database_code_depnum_ccdc_archive 'CCDC 1011920'
