# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2000
# CCDC Number: 440/197

data_global
  _publ_contact_author_name       'Duan Chun-Ying'
  _publ_contact_author_address
;
  Coordination Chemistry Institute
  Nanjing University
  Nanjing 210093
  P. R. China
;
  _publ_contact_author_email      'xraychem@nju.edu.cn'
  _publ_contact_author_fax        '86-25-3317761'
  _publ_contact_author_phone      '86-25-3593763'

  _publ_requested_journal         'Chem. Commun.'


  loop_
  _publ_author_name
  _publ_author_address

  'Fang Chen-jie'
;
  Coordination Chemistry Institute & State Key Laboratory of 
Coordination
  Chemistry, Nanjing University, Nanjing 210093, P.R. China
;
  'Duan Chun-ying'
;
  Coordination Chemistry Institute & State Key Laboratory of 
Coordination
  Chemistry, Nanjing University, Nanjing 210093, P.R. China
;
  'He Cheng'
;
  Coordination Chemistry Institute & State Key Laboratory of 
Coordination
  Chemistry, Nanjing University, Nanjing 210093, P.R. China
;
  'Han Guang'
;
  Coordination Chemistry Institute & State Key Laboratory of 
Coordination
  Chemistry, Nanjing University, Nanjing 210093, P.R. China
;

  'Meng Qing-jin'
;
  Coordination Chemistry Institute & State Key Laboratory of 
Coordination
  Chemistry, Nanjing University, Nanjing 210093, P.R. China
;

  ########################################
data_complex_1

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C28 H34.33 Fe2 N6 Ni O1.17 S2'
_chemical_formula_weight          708.14

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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           'hexagonal'
_symmetry_space_group_name_H-M   'R-3   '

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                    29.293(4)
_cell_length_b                    29.293(4)
_cell_length_c                    18.476(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      13730.5(36)
_cell_formula_units_Z             18
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used      22
_cell_measurement_theta_min        7.68
_cell_measurement_theta_max       12.51

_exptl_crystal_description       'block                 '
_exptl_crystal_colour            'dark-red                 '
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_diffrn     1.542
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              6582
_exptl_absorpt_coefficient_mu     1.719
_exptl_absorpt_correction_type   'psi-scan'
_exptl_absorpt_correction_T_min  0.5102
_exptl_absorpt_correction_T_max  0.5493

_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       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_standards_number            3
_diffrn_standards_interval_count   97
_diffrn_standards_decay_%        17.28
_diffrn_reflns_number             5287
_diffrn_reflns_av_R_equivalents   0.0421
_diffrn_reflns_av_sigmaI/netI     0.0867
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        30
_diffrn_reflns_limit_k_min        -30
_diffrn_reflns_limit_k_max        0
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.35
_diffrn_reflns_theta_max          25.01
_reflns_number_total              4961
_reflns_number_observed           3073
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection      'Siemens XSCANS'
_computing_cell_refinement      'Siemens XSCANS'
_computing_data_reduction       'Siemens SHELXTL'
_computing_structure_solution   'Siemens SHELXTL'
_computing_structure_refinement 'Siemens SHELXTL'
_computing_molecular_graphics   'Siemens SHELXTL'
_computing_publication_material 'Siemens SHELXTL'

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and 
is
 not relevant to the choice of reflections for refinement.  R-factors 
based
 on F^2^ are statistically about twice as large as those based on F, and 
R-
 factors based on ALL data will be even larger.
 The atoms of ethanol solvent molecules were refined isotropically.
 The water were considered disordered  and refined isotropically with
 s.o.f fixed at 1/6.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+105.3806P] where P=(Fo^2^+2Fc^2^)/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          4961
_refine_ls_number_parameters      348
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.1224
_refine_ls_R_factor_gt            0.0683
_refine_ls_wR_factor_ref          0.1994
_refine_ls_wR_factor_gt           0.1676
_refine_ls_goodness_of_fit_ref    1.009
_refine_ls_restrained_S_all       1.009
_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_symetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ni1 Ni 0.35119(4) 0.11778(4) 0.40286(5) 0.0321(3) Uani 1 1 d . . .
Fe1 Fe 0.50016(5) 0.29686(5) 0.46025(8) 0.0578(4) Uani 1 1 d . . .
Fe2 Fe 0.21522(5) 0.17458(5) 0.40702(8) 0.0549(4) Uani 1 1 d . . .
S1 S 0.35625(9) 0.07819(8) 0.30757(10) 0.0401(5) Uani 1 1 d . . .
S2 S 0.34595(9) 0.05566(8) 0.47224(11) 0.0455(6) Uani 1 1 d . . .
N1 N 0.3399(3) 0.1058(3) 0.1779(4) 0.059(2) Uani 1 1 d . . .
H1A H 0.3391 0.1267 0.1459 0.071 Uiso 1 1 calc R . .
H1B H 0.3332 0.0747 0.1657 0.071 Uiso 1 1 calc R . .
N2 N 0.3616(3) 0.1680(2) 0.2654(3) 0.0421(17) Uani 1 1 d . . .
N3 N 0.3759(3) 0.1783(2) 0.3394(3) 0.0366(15) Uani 1 1 d . . .
N4 N 0.3542(3) 0.0686(3) 0.6152(4) 0.067(2) Uani 1 1 d . . .
H4A H 0.3539 0.0827 0.6559 0.080 Uiso 1 1 calc R . .
H4B H 0.3595 0.0423 0.6141 0.080 Uiso 1 1 calc R . .
N5 N 0.3385(3) 0.1273(3) 0.5551(4) 0.0468(17) Uani 1 1 d . . .
N6 N 0.3285(3) 0.1414(2) 0.4869(3) 0.0381(15) Uani 1 1 d . . .
C1 C 0.3516(3) 0.1217(3) 0.2471(4) 0.0376(18) Uani 1 1 d . . .
C2 C 0.4034(3) 0.2268(3) 0.3563(4) 0.0390(19) Uani 1 1 d . . .
C3 C 0.4155(4) 0.2700(3) 0.3024(5) 0.059(3) Uani 1 1 d . . .
H3A H 0.3992 0.2547 0.2569 0.089 Uiso 1 1 calc R . .
H3B H 0.4530 0.2910 0.2960 0.089 Uiso 1 1 calc R . .
H3C H 0.4021 0.2919 0.3200 0.089 Uiso 1 1 calc R . .
C4 C 0.4245(3) 0.2411(3) 0.4298(4) 0.043(2) Uani 1 1 d . . .
C5 C 0.4261(4) 0.2833(3) 0.4719(5) 0.054(2) Uani 1 1 d . . .
H5B H 0.4130 0.3068 0.4568 0.064 Uiso 1 1 calc R . .
C6 C 0.4473(4) 0.2827(4) 0.5404(5) 0.064(3) Uani 1 1 d . . .
H6A H 0.4521 0.3063 0.5810 0.077 Uiso 1 1 calc R . .
C7 C 0.4609(4) 0.2425(4) 0.5400(5) 0.067(3) Uani 1 1 d . . .
H7A H 0.4770 0.2336 0.5800 0.081 Uiso 1 1 calc R . .
C8 C 0.4472(4) 0.2178(3) 0.4719(5) 0.056(2) Uani 1 1 d . . .
H8A H 0.4529 0.1891 0.4561 0.067 Uiso 1 1 calc R . .
C9 C 0.5560(7) 0.3727(6) 0.4693(14) 0.147(10) Uani 1 1 d . . .
H9A H 0.5551 0.3994 0.5002 0.177 Uiso 1 1 calc R . .
C10 C 0.5409(6) 0.3623(5) 0.3983(12) 0.116(6) Uani 1 1 d . . .
H10A H 0.5258 0.3795 0.3691 0.140 Uiso 1 1 calc R . .
C11 C 0.5507(6) 0.3230(6) 0.3752(9) 0.103(5) Uani 1 1 d . . .
H11A H 0.5424 0.3072 0.3268 0.124 Uiso 1 1 calc R . .
C12 C 0.5730(6) 0.3092(7) 0.4285(11) 0.116(5) Uani 1 1 d . . .
H12A H 0.5837 0.2824 0.4253 0.139 Uiso 1 1 calc R . .
C13 C 0.5784(5) 0.3397(9) 0.4873(10) 0.139(7) Uani 1 1 d . . .
H13A H 0.5938 0.3388 0.5340 0.166 Uiso 1 1 calc R . .
C14 C 0.3463(3) 0.0882(3) 0.5519(4) 0.045(2) Uani 1 1 d . . .
C15 C 0.3078(3) 0.1711(3) 0.4902(5) 0.0426(19) Uani 1 1 d . . .
C16 C 0.3027(4) 0.1937(4) 0.5600(5) 0.056(2) Uani 1 1 d . . .
H16A H 0.3169 0.1825 0.5985 0.084 Uiso 1 1 calc R . .
H16B H 0.2662 0.1816 0.5694 0.084 Uiso 1 1 calc R . .
H16C H 0.3218 0.2314 0.5571 0.084 Uiso 1 1 calc R . .
C17 C 0.2886(3) 0.1837(3) 0.4245(5) 0.046(2) Uani 1 1 d . . .
C18 C 0.2635(3) 0.1500(3) 0.3645(5) 0.049(2) Uani 1 1 d . . .
H18A H 0.2548 0.1132 0.3614 0.059 Uiso 1 1 calc R . .
C19 C 0.2509(4) 0.1763(4) 0.3117(5) 0.061(3) Uani 1 1 d . . .
H19A H 0.2336 0.1620 0.2652 0.074 Uiso 1 1 calc R . .
C20 C 0.2699(4) 0.2286(4) 0.3381(5) 0.061(3) Uani 1 1 d . . .
H20A H 0.2670 0.2564 0.3129 0.074 Uiso 1 1 calc R . .
C21 C 0.2916(4) 0.2330(3) 0.4073(5) 0.050(2) Uani 1 1 d . . .
H21A H 0.3068 0.2645 0.4380 0.061 Uiso 1 1 calc R . .
C22 C 0.1358(4) 0.1407(6) 0.3846(8) 0.092(4) Uani 1 1 d . . .
H22A H 0.1197 0.1287 0.3368 0.110 Uiso 1 1 calc R . .
C23 C 0.1557(5) 0.1922(6) 0.4125(8) 0.086(4) Uani 1 1 d . . .
H23A H 0.1550 0.2216 0.3883 0.104 Uiso 1 1 calc R . .
C24 C 0.1762(5) 0.1932(5) 0.4819(7) 0.088(4) Uani 1 1 d . . .
H24A H 0.1921 0.2234 0.5149 0.105 Uiso 1 1 calc R . .
C25 C 0.1690(5) 0.1418(6) 0.4962(7) 0.084(4) Uani 1 1 d . . .
H25A H 0.1793 0.1309 0.5405 0.100 Uiso 1 1 calc R . .
C26 C 0.1447(4) 0.1099(5) 0.4353(8) 0.087(4) Uani 1 1 d . . .
H26A H 0.1351 0.0730 0.4295 0.104 Uiso 1 1 calc R . .
O1W O 0.6667 0.3333 0.703(3) 0.170(17) Uiso 0.50 3 d SP . .
H1WA H 0.6680 0.3598 0.6694 0.204 Uiso 0.17 1 d PR . .
H1WB H 0.6977 0.3487 0.7476 0.204 Uiso 0.17 1 d PR . .
O1 O 0.4951(8) 0.1324(9) 0.5680(12) 0.262(8) Uiso 1 1 d U . .
H1C H 0.4665 0.1091 0.5829 0.393 Uiso 1 1 calc R . .
C27 C 0.5198(12) 0.1731(13) 0.6227(16) 0.238(8) Uiso 1 1 d U . .
H27A H 0.4917 0.1808 0.6321 0.285 Uiso 1 1 calc R . .
H27B H 0.5189 0.1522 0.6639 0.285 Uiso 1 1 calc R . .
C28 C 0.5642(11) 0.2221(12) 0.6402(14) 0.238(9) Uiso 1 1 d U . .
H28A H 0.5602 0.2323 0.6881 0.357 Uiso 1 1 calc R . .
H28B H 0.5675 0.2482 0.6061 0.357 Uiso 1 1 calc R . .
H28C H 0.5953 0.2190 0.6385 0.357 Uiso 1 1 calc R . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ni1 0.0409(6) 0.0323(6) 0.0265(5) -0.0023(4) -0.0015(4) 0.0209(5)
Fe1 0.0555(9) 0.0431(8) 0.0608(9) -0.0142(6) -0.0054(7) 0.0142(7)
Fe2 0.0543(8) 0.0583(9) 0.0646(9) -0.0025(7) -0.0034(7) 0.0375(7)
S1 0.0587(13) 0.0394(11) 0.0295(10) -0.0076(8) -0.0075(9) 0.0299(11)
S2 0.0701(15) 0.0430(12) 0.0342(11) 0.0038(9) 0.0048(10) 0.0362(12)
N1 0.106(7) 0.051(5) 0.033(4) -0.011(3) -0.016(4) 0.049(5)
N2 0.069(5) 0.031(4) 0.026(3) -0.004(3) -0.010(3) 0.024(3)
N3 0.054(4) 0.038(4) 0.024(3) -0.002(3) -0.003(3) 0.028(3)
N4 0.118(7) 0.084(6) 0.033(4) 0.002(4) 0.004(4) 0.076(6)
N5 0.065(5) 0.055(5) 0.032(4) -0.001(3) 0.001(3) 0.039(4)
N6 0.043(4) 0.039(4) 0.031(4) 0.000(3) 0.000(3) 0.020(3)
C1 0.040(5) 0.040(5) 0.030(4) -0.007(3) -0.007(3) 0.018(4)
C2 0.053(5) 0.033(4) 0.034(4) -0.002(3) -0.002(4) 0.023(4)
C3 0.096(8) 0.030(5) 0.040(5) 0.001(4) -0.005(5) 0.023(5)
C4 0.053(5) 0.030(4) 0.039(5) -0.006(4) -0.009(4) 0.014(4)
C5 0.063(6) 0.042(5) 0.050(5) -0.009(4) -0.015(5) 0.021(5)
C6 0.075(7) 0.066(7) 0.045(6) -0.019(5) -0.006(5) 0.032(6)
C7 0.089(8) 0.053(6) 0.046(6) -0.002(5) -0.023(5) 0.025(6)
C8 0.073(7) 0.033(5) 0.053(6) -0.004(4) -0.018(5) 0.021(5)
C9 0.089(12) 0.077(11) 0.20(2) -0.073(13) 0.054(13) -0.020(9)
C10 0.083(10) 0.052(8) 0.181(18) 0.022(10) 0.050(11) 0.008(7)
C11 0.088(10) 0.080(10) 0.106(11) -0.014(8) 0.041(9) 0.015(8)
C12 0.075(10) 0.115(13) 0.148(16) -0.015(12) -0.009(10) 0.041(9)
C13 0.050(8) 0.165(18) 0.120(14) -0.036(14) -0.026(8) -0.007(10)
C14 0.051(5) 0.051(5) 0.031(5) 0.004(4) 0.005(4) 0.024(4)
C15 0.043(5) 0.040(5) 0.050(5) -0.008(4) 0.001(4) 0.025(4)
C16 0.068(6) 0.062(6) 0.048(5) -0.017(4) -0.004(5) 0.040(5)
C17 0.048(5) 0.054(5) 0.048(5) -0.005(4) -0.005(4) 0.034(5)
C18 0.048(5) 0.052(5) 0.063(6) -0.018(4) -0.009(4) 0.036(5)
C19 0.066(6) 0.078(7) 0.053(6) -0.010(5) -0.021(5) 0.046(6)
C20 0.071(7) 0.069(7) 0.062(6) 0.005(5) -0.008(5) 0.049(6)
C21 0.061(6) 0.045(5) 0.054(6) -0.007(4) -0.002(5) 0.033(5)
C22 0.042(6) 0.111(11) 0.124(11) -0.003(9) -0.011(6) 0.040(7)
C23 0.073(8) 0.110(10) 0.114(11) 0.028(8) 0.021(7) 0.075(8)
C24 0.105(10) 0.098(10) 0.091(10) -0.003(7) 0.016(8) 0.074(8)
C25 0.073(8) 0.118(11) 0.069(8) 0.019(8) 0.018(6) 0.055(8)
C26 0.046(6) 0.082(8) 0.133(12) 0.020(8) 0.001(7) 0.032(6)

_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
Ni1 N3 1.939(6) . yes
Ni1 N6 1.947(6) . yes
Ni1 S1 2.154(2) . yes
Ni1 S2 2.168(2) . yes
Fe1 C9 2.001(14) . ?
Fe1 C5 2.013(10) . ?
Fe1 C11 2.028(12) . ?
Fe1 C6 2.031(10) . ?
Fe1 C10 2.031(13) . ?
Fe1 C13 2.050(13) . ?
Fe1 C7 2.050(10) . ?
Fe1 C8 2.055(8) . ?
Fe1 C12 2.064(15) . ?
Fe1 C4 2.069(8) . ?
Fe2 C21 2.026(9) . ?
Fe2 C24 2.035(11) . ?
Fe2 C18 2.036(8) . ?
Fe2 C19 2.036(10) . ?
Fe2 C20 2.040(10) . ?
Fe2 C25 2.042(11) . ?
Fe2 C23 2.053(10) . ?
Fe2 C26 2.053(11) . ?
Fe2 C17 2.054(8) . ?
Fe2 C22 2.063(10) . ?
S1 C1 1.750(8) . ?
S2 C14 1.750(9) . ?
N1 C1 1.344(10) . ?
N2 C1 1.284(9) . ?
N2 N3 1.417(8) . ?
N3 C2 1.274(9) . ?
N4 C14 1.372(10) . ?
N5 C14 1.279(11) . ?
N5 N6 1.401(9) . ?
N6 C15 1.287(10) . ?
C2 C4 1.464(11) . ?
C2 C3 1.508(11) . ?
C4 C8 1.401(12) . ?
C4 C5 1.442(12) . ?
C5 C6 1.413(12) . ?
C6 C7 1.420(14) . ?
C7 C8 1.406(12) . ?
C9 C10 1.37(2) . ?
C9 C13 1.45(3) . ?
C10 C11 1.387(19) . ?
C11 C12 1.35(2) . ?
C12 C13 1.37(2) . ?
C15 C17 1.461(12) . ?
C15 C16 1.490(11) . ?
C17 C18 1.420(12) . ?
C17 C21 1.438(12) . ?
C18 C19 1.400(12) . ?
C19 C20 1.430(13) . ?
C20 C21 1.404(12) . ?
C22 C26 1.412(17) . ?
C22 C23 1.414(17) . ?
C23 C24 1.410(17) . ?
C24 C25 1.436(17) . ?
C25 C26 1.407(17) . ?
O1 C27 1.45(3) . ?
C27 C28 1.41(3) . ?

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
N3 Ni1 N6 101.2(3) . . yes
N3 Ni1 S1 84.43(19) . . yes
N6 Ni1 S1 166.2(2) . . yes
N3 Ni1 S2 164.3(2) . . yes
N6 Ni1 S2 86.2(2) . . yes
S1 Ni1 S2 91.51(9) . . yes
C9 Fe1 C5 114.4(7) . . ?
C9 Fe1 C11 66.9(6) . . ?
C5 Fe1 C11 132.0(6) . . ?
C9 Fe1 C6 106.5(6) . . ?
C5 Fe1 C6 40.9(4) . . ?
C11 Fe1 C6 168.7(6) . . ?
C9 Fe1 C10 39.7(7) . . ?
C5 Fe1 C10 108.2(5) . . ?
C11 Fe1 C10 40.0(5) . . ?
C6 Fe1 C10 129.2(6) . . ?
C9 Fe1 C13 42.0(7) . . ?
C5 Fe1 C13 149.3(8) . . ?
C11 Fe1 C13 64.9(7) . . ?
C6 Fe1 C13 116.9(6) . . ?
C10 Fe1 C13 67.0(8) . . ?
C9 Fe1 C7 129.2(8) . . ?
C5 Fe1 C7 68.8(4) . . ?
C11 Fe1 C7 150.5(6) . . ?
C6 Fe1 C7 40.7(4) . . ?
C10 Fe1 C7 167.4(6) . . ?
C13 Fe1 C7 108.8(6) . . ?
C9 Fe1 C8 168.4(9) . . ?
C5 Fe1 C8 68.5(4) . . ?
C11 Fe1 C8 120.2(5) . . ?
C6 Fe1 C8 67.9(4) . . ?
C10 Fe1 C8 151.5(7) . . ?
C13 Fe1 C8 130.4(8) . . ?
C7 Fe1 C8 40.1(4) . . ?
C9 Fe1 C12 68.2(7) . . ?
C5 Fe1 C12 169.6(6) . . ?
C11 Fe1 C12 38.5(6) . . ?
C6 Fe1 C12 149.3(7) . . ?
C10 Fe1 C12 66.8(7) . . ?
C13 Fe1 C12 38.8(7) . . ?
C7 Fe1 C12 118.0(6) . . ?
C8 Fe1 C12 111.0(6) . . ?
C9 Fe1 C4 149.1(9) . . ?
C5 Fe1 C4 41.4(3) . . ?
C11 Fe1 C4 112.3(5) . . ?
C6 Fe1 C4 68.3(4) . . ?
C10 Fe1 C4 119.0(6) . . ?
C13 Fe1 C4 168.1(8) . . ?
C7 Fe1 C4 67.5(4) . . ?
C8 Fe1 C4 39.7(3) . . ?
C12 Fe1 C4 131.8(6) . . ?
C21 Fe2 C24 107.6(5) . . ?
C21 Fe2 C18 68.4(3) . . ?
C24 Fe2 C18 159.8(5) . . ?
C21 Fe2 C19 69.2(4) . . ?
C24 Fe2 C19 158.8(5) . . ?
C18 Fe2 C19 40.2(4) . . ?
C21 Fe2 C20 40.4(4) . . ?
C24 Fe2 C20 123.1(5) . . ?
C18 Fe2 C20 67.6(4) . . ?
C19 Fe2 C20 41.1(4) . . ?
C21 Fe2 C25 126.0(5) . . ?
C24 Fe2 C25 41.3(5) . . ?
C18 Fe2 C25 124.0(5) . . ?
C19 Fe2 C25 157.1(5) . . ?
C20 Fe2 C25 161.4(5) . . ?
C21 Fe2 C23 120.3(5) . . ?
C24 Fe2 C23 40.4(5) . . ?
C18 Fe2 C23 159.1(5) . . ?
C19 Fe2 C23 121.8(5) . . ?
C20 Fe2 C23 105.8(5) . . ?
C25 Fe2 C23 68.4(5) . . ?
C21 Fe2 C26 162.8(5) . . ?
C24 Fe2 C26 68.4(6) . . ?
C18 Fe2 C26 109.2(5) . . ?
C19 Fe2 C26 120.7(5) . . ?
C20 Fe2 C26 155.9(5) . . ?
C25 Fe2 C26 40.2(5) . . ?
C23 Fe2 C26 68.2(5) . . ?
C21 Fe2 C17 41.3(3) . . ?
C24 Fe2 C17 123.3(5) . . ?
C18 Fe2 C17 40.6(3) . . ?
C19 Fe2 C17 69.0(3) . . ?
C20 Fe2 C17 68.4(4) . . ?
C25 Fe2 C17 109.8(4) . . ?
C23 Fe2 C17 157.5(5) . . ?
C26 Fe2 C17 125.8(4) . . ?
C21 Fe2 C22 155.4(5) . . ?
C24 Fe2 C22 67.5(6) . . ?
C18 Fe2 C22 124.5(5) . . ?
C19 Fe2 C22 106.2(5) . . ?
C20 Fe2 C22 120.5(5) . . ?
C25 Fe2 C22 67.3(5) . . ?
C23 Fe2 C22 40.2(5) . . ?
C26 Fe2 C22 40.1(5) . . ?
C17 Fe2 C22 161.5(5) . . ?
C1 S1 Ni1 94.5(3) . . ?
C14 S2 Ni1 93.6(3) . . ?
C1 N2 N3 111.4(6) . . ?
C2 N3 N2 115.4(6) . . ?
C2 N3 Ni1 127.6(5) . . ?
N2 N3 Ni1 117.0(5) . . ?
C14 N5 N6 112.4(7) . . ?
C15 N6 N5 113.2(7) . . ?
C15 N6 Ni1 129.7(6) . . ?
N5 N6 Ni1 117.0(5) . . ?
N2 C1 N1 120.0(7) . . ?
N2 C1 S1 122.8(6) . . ?
N1 C1 S1 117.1(6) . . ?
N3 C2 C4 119.2(7) . . ?
N3 C2 C3 121.8(7) . . ?
C4 C2 C3 119.0(7) . . ?
C8 C4 C5 107.4(7) . . ?
C8 C4 C2 127.6(7) . . ?
C5 C4 C2 125.0(8) . . ?
C8 C4 Fe1 69.6(5) . . ?
C5 C4 Fe1 67.3(5) . . ?
C2 C4 Fe1 127.6(6) . . ?
C6 C5 C4 107.3(8) . . ?
C6 C5 Fe1 70.2(6) . . ?
C4 C5 Fe1 71.4(5) . . ?
C5 C6 C7 108.3(8) . . ?
C5 C6 Fe1 68.9(6) . . ?
C7 C6 Fe1 70.4(6) . . ?
C8 C7 C6 107.7(8) . . ?
C8 C7 Fe1 70.1(5) . . ?
C6 C7 Fe1 68.9(6) . . ?
C4 C8 C7 109.3(8) . . ?
C4 C8 Fe1 70.7(5) . . ?
C7 C8 Fe1 69.8(5) . . ?
C10 C9 C13 106.1(15) . . ?
C10 C9 Fe1 71.3(8) . . ?
C13 C9 Fe1 70.8(9) . . ?
C9 C10 C11 107.4(18) . . ?
C9 C10 Fe1 69.0(9) . . ?
C11 C10 Fe1 69.9(8) . . ?
C12 C11 C10 110.9(16) . . ?
C12 C11 Fe1 72.2(9) . . ?
C10 C11 Fe1 70.1(8) . . ?
C11 C12 C13 107.4(17) . . ?
C11 C12 Fe1 69.3(8) . . ?
C13 C12 Fe1 70.0(9) . . ?
C12 C13 C9 108.1(17) . . ?
C12 C13 Fe1 71.2(8) . . ?
C9 C13 Fe1 67.2(8) . . ?
N5 C14 N4 118.7(8) . . ?
N5 C14 S2 124.8(6) . . ?
N4 C14 S2 116.5(7) . . ?
N6 C15 C17 120.2(7) . . ?
N6 C15 C16 121.7(8) . . ?
C17 C15 C16 118.0(7) . . ?
C18 C17 C21 106.0(7) . . ?
C18 C17 C15 127.1(8) . . ?
C21 C17 C15 126.9(8) . . ?
C18 C17 Fe2 69.0(5) . . ?
C21 C17 Fe2 68.3(5) . . ?
C15 C17 Fe2 127.4(6) . . ?
C19 C18 C17 110.4(8) . . ?
C19 C18 Fe2 69.9(5) . . ?
C17 C18 Fe2 70.4(5) . . ?
C18 C19 C20 106.4(8) . . ?
C18 C19 Fe2 69.9(5) . . ?
C20 C19 Fe2 69.6(6) . . ?
C21 C20 C19 109.0(8) . . ?
C21 C20 Fe2 69.3(6) . . ?
C19 C20 Fe2 69.3(6) . . ?
C20 C21 C17 108.1(8) . . ?
C20 C21 Fe2 70.3(6) . . ?
C17 C21 Fe2 70.4(5) . . ?
C26 C22 C23 109.2(12) . . ?
C26 C22 Fe2 69.6(6) . . ?
C23 C22 Fe2 69.5(6) . . ?
C24 C23 C22 107.4(11) . . ?
C24 C23 Fe2 69.1(6) . . ?
C22 C23 Fe2 70.3(6) . . ?
C23 C24 C25 107.9(12) . . ?
C23 C24 Fe2 70.5(7) . . ?
C25 C24 Fe2 69.7(6) . . ?
C26 C25 C24 107.9(11) . . ?
C26 C25 Fe2 70.3(7) . . ?
C24 C25 Fe2 69.1(7) . . ?
C25 C26 C22 107.6(12) . . ?
C25 C26 Fe2 69.5(7) . . ?
C22 C26 Fe2 70.3(7) . . ?
C28 C27 O1 145(3) . . ?

_refine_diff_density_max    0.834
_refine_diff_density_min   -0.754
_refine_diff_density_rms    0.112
### end###
######

data_complex_2

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C28 H34 Fe2 N6 O S2 Zn'
_chemical_formula_weight          711.80

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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           'hexagonal'
_symmetry_space_group_name_H-M   'R-3c  '


loop_
 _symmetry_equiv_pos_as_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'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'y+2/3, x+1/3, -z+5/6'
 'x-y+2/3, -y+1/3, -z+5/6'
 '-x+2/3, -x+y+1/3, -z+5/6'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 'y+1/3, x+2/3, -z+7/6'
 'x-y+1/3, -y+2/3, -z+7/6'
 '-x+1/3, -x+y+2/3, -z+7/6'
 '-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'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-y+2/3, -x+1/3, z-1/6'
 '-x+y+2/3, y+1/3, z-1/6'
 'x+2/3, x-y+1/3, z-1/6'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 '-y+1/3, -x+2/3, z+1/6'
 '-x+y+1/3, y+2/3, z+1/6'
 'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                    29.171(3)
_cell_length_b                    29.171(3)
_cell_length_c                    19.702(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      14519(3)
_cell_formula_units_Z             18
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used      32
_cell_measurement_theta_min        4.53
_cell_measurement_theta_max       10.05

_exptl_crystal_description       'prism                 '
_exptl_crystal_colour            'orange                 '
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.465
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              6588
_exptl_absorpt_coefficient_mu     1.785
_exptl_absorpt_correction_type   'psi-scan'
_exptl_absorpt_correction_T_min  0.4499
_exptl_absorpt_correction_T_max  0.5105

_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       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_standards_number            3
_diffrn_standards_interval_count   97
_diffrn_standards_decay_%        ?
_diffrn_reflns_number             6343
_diffrn_reflns_av_R_equivalents   0.1136
_diffrn_reflns_av_sigmaI/netI     0.1186
_diffrn_reflns_limit_h_min        -1
_diffrn_reflns_limit_h_max        32
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_k_max        1
_diffrn_reflns_limit_l_min        -1
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.22
_diffrn_reflns_theta_max          25.01
_reflns_number_total              2857
_reflns_number_gt                 1612
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection      'Siemens XSCANS'
_computing_cell_refinement      'Siemens XSCANS'
_computing_data_reduction       'Siemens SHELXTL'
_computing_structure_solution   'Siemens SHELXTL'
_computing_structure_refinement 'Siemens SHELXTL'
_computing_molecular_graphics   'Siemens SHELXTL'
_computing_publication_material 'Siemens SHELXTL'

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

 The ethanol solvent molecule were considered disordered, They were 
refined
 isotropically with s.o.f fixed at 0.5 for atoms C(14), C(15) and O(1).
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          2857
_refine_ls_number_parameters      178
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.1339
_refine_ls_R_factor_gt            0.0707
_refine_ls_wR_factor_ref          0.1933
_refine_ls_wR_factor_gt           0.1622
_refine_ls_goodness_of_fit_ref    1.042
_refine_ls_restrained_S_all       1.043
_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_symetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Zn1 Zn 0.6667 0.81144(3) 0.0833 0.0430(3) Uani 1 2 d S . .
Fe1 Fe 0.81262(4) 0.99749(3) 0.08384(4) 0.0498(3) Uani 1 1 d . . .
S1 S 0.62645(7) 0.74548(6) 0.00409(7) 0.0528(4) Uani 1 1 d . . .
N1 N 0.6286(2) 0.7675(2) -0.1253(2) 0.071(2) Uani 1 1 d . . .
H1A H 0.6362 0.7867 -0.1612 0.085 Uiso 1 1 calc R . .
H1B H 0.6106 0.7336 -0.1284 0.085 Uiso 1 1 calc R . .
N2 N 0.67171(18) 0.84137(19) -0.0620(2) 0.0432(13) Uani 1 1 d . . .
N3 N 0.69071(17) 0.86354(17) 0.00305(19) 0.0355(12) Uani 1 1 d . . .
C1 C 0.6452(2) 0.7909(2) -0.0634(3) 0.0480(17) Uani 1 1 d . . .
C2 C 0.7110(2) 0.9143(2) 0.0068(2) 0.0442(16) Uani 1 1 d . . .
C3 C 0.7102(3) 0.9476(3) -0.0516(3) 0.068(2) Uani 1 1 d . . .
H3A H 0.6932 0.9252 -0.0901 0.102 Uiso 1 1 calc R . .
H3B H 0.7458 0.9736 -0.0635 0.102 Uiso 1 1 calc R . .
H3C H 0.6911 0.9650 -0.0384 0.102 Uiso 1 1 calc R . .
C4 C 0.7354(2) 0.9411(2) 0.0706(3) 0.0446(16) Uani 1 1 d . . .
C5 C 0.7590(2) 0.9239(2) 0.1205(3) 0.0471(16) Uani 1 1 d . . .
H5A H 0.7621 0.8920 0.1185 0.057 Uiso 1 1 calc R . .
C6 C 0.7773(3) 0.9622(3) 0.1740(3) 0.060(2) Uani 1 1 d . . .
H6A H 0.7959 0.9612 0.2150 0.072 Uiso 1 1 calc R . .
C7 C 0.7654(3) 1.0019(3) 0.1577(3) 0.0630(19) Uani 1 1 d . . .
H7A H 0.7742 1.0331 0.1855 0.076 Uiso 1 1 calc R . .
C8 C 0.7402(2) 0.9903(2) 0.0944(3) 0.0539(17) Uani 1 1 d . . .
H8A H 0.7275 1.0114 0.0708 0.065 Uiso 1 1 calc R . .
C9 C 0.8782(3) 1.0697(3) 0.0751(5) 0.091(3) Uani 1 1 d . . .
H9A H 0.8847 1.1015 0.0998 0.110 Uiso 1 1 calc R . .
C10 C 0.8536(3) 1.0540(3) 0.0125(4) 0.078(3) Uani 1 1 d . . .
H10A H 0.8400 1.0727 -0.0149 0.093 Uiso 1 1 calc R . .
C11 C 0.8535(3) 1.0081(3) -0.0055(4) 0.075(2) Uani 1 1 d . . .
H11A H 0.8384 0.9881 -0.0474 0.090 Uiso 1 1 calc R . .
C12 C 0.8748(3) 0.9933(3) 0.0461(4) 0.080(3) Uani 1 1 d . . .
H12A H 0.8792 0.9621 0.0466 0.096 Uiso 1 1 calc R . .
C13 C 0.8922(3) 1.0331(3) 0.0973(5) 0.090(3) Uani 1 1 d . . .
H13A H 0.9108 1.0346 0.1394 0.108 Uiso 1 1 calc R . .
C15 C 0.4775(8) 0.6667 -0.0833 0.187(6) Uiso 1 2 d SU . .
H15A H 0.4440 0.6397 -0.1008 0.225 Uiso 0.50 1 d PR A .
H15B H 0.4872 0.6492 -0.0497 0.225 Uiso 0.50 1 d PR . .
O1 O 0.4658(7) 0.7000(7) -0.0464(9) 0.193(6) Uiso 0.50 1 d PU A 1
H1C H 0.4423 0.6811 -0.0175 0.231 Uiso 0.50 1 d PR A 1
C14 C 0.5134(8) 0.6746(9) -0.1385(12) 0.156(7) Uiso 0.50 1 d PU A 1
H14A H 0.5110 0.6417 -0.1514 0.234 Uiso 0.50 1 d PR A 1
H14B H 0.5046 0.6892 -0.1765 0.234 Uiso 0.50 1 d PR A 1
H14C H 0.5489 0.6990 -0.1240 0.234 Uiso 0.50 1 d PR A 1

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Zn1 0.0502(6) 0.0572(5) 0.0193(4) 0.0017(2) 0.0034(4) 0.0251(3)
Fe1 0.0571(5) 0.0390(4) 0.0451(5) -0.0044(4) -0.0024(4) 0.0179(4)
S1 0.0703(10) 0.0507(9) 0.0295(7) -0.0010(7) 0.0021(7) 0.0243(8)
N1 0.103(4) 0.062(3) 0.024(2) -0.009(2) -0.008(3) 0.023(3)
N2 0.049(3) 0.042(3) 0.017(2) 0.000(2) -0.0001(19) 0.007(2)
N3 0.040(2) 0.043(2) 0.0149(19) -0.0073(18) 0.0009(18) 0.015(2)
C1 0.056(3) 0.068(4) 0.020(3) -0.003(3) 0.002(3) 0.031(3)
C2 0.051(3) 0.062(4) 0.021(3) 0.000(2) 0.003(2) 0.029(3)
C3 0.100(5) 0.058(4) 0.039(3) 0.000(3) -0.009(4) 0.034(4)
C4 0.044(3) 0.057(3) 0.024(3) -0.004(3) 0.001(2) 0.018(3)
C5 0.055(3) 0.044(3) 0.032(3) 0.000(3) 0.001(3) 0.017(3)
C6 0.064(4) 0.062(4) 0.036(3) -0.010(3) -0.006(3) 0.018(3)
C7 0.091(4) 0.068(4) 0.038(3) -0.019(3) -0.004(3) 0.046(3)
C8 0.075(4) 0.056(3) 0.041(3) -0.003(3) 0.009(3) 0.041(3)
C9 0.074(5) 0.042(4) 0.131(8) -0.019(5) 0.001(5) 0.008(4)
C10 0.068(5) 0.047(4) 0.098(6) 0.022(4) 0.010(5) 0.014(4)
C11 0.067(4) 0.070(5) 0.067(4) 0.000(4) 0.021(4) 0.018(4)
C12 0.060(4) 0.070(4) 0.110(7) 0.006(5) 0.024(5) 0.034(4)
C13 0.060(5) 0.077(5) 0.108(7) -0.006(5) -0.015(5) 0.016(4)

_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 N3 2.059(4) 18_654 ?
Zn1 N3 2.059(4) . yes
Zn1 S1 2.2932(16) . yes
Zn1 S1 2.2932(16) 18_654 ?
Fe1 C12 2.021(8) . ?
Fe1 C9 2.024(7) . ?
Fe1 C8 2.027(7) . ?
Fe1 C13 2.031(8) . ?
Fe1 C4 2.036(5) . ?
Fe1 C10 2.039(7) . ?
Fe1 C7 2.050(7) . ?
Fe1 C5 2.054(5) . ?
Fe1 C6 2.054(6) . ?
Fe1 C11 2.061(8) . ?
S1 C1 1.760(6) . ?
N1 C1 1.363(7) . ?
N2 C1 1.275(7) . ?
N2 N3 1.418(5) . ?
N3 C2 1.294(7) . ?
C2 C4 1.463(7) . ?
C2 C3 1.513(8) . ?
C4 C5 1.431(8) . ?
C4 C8 1.448(8) . ?
C5 C6 1.431(8) . ?
C6 C7 1.402(10) . ?
C7 C8 1.402(8) . ?
C9 C10 1.385(11) . ?
C9 C13 1.392(11) . ?
C10 C11 1.384(11) . ?
C11 C12 1.371(11) . ?
C12 C13 1.426(11) . ?
C15 O1 1.39(2) . ?
C15 O1 1.39(2) 11_564 ?
C15 C14 1.45(2) 11_564 ?
C15 C14 1.45(2) . ?

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
N3 Zn1 N3 110.8(3) 18_654 . yes
N3 Zn1 S1 136.36(13) 18_654 . yes
N3 Zn1 S1 86.50(12) . . yes
N3 Zn1 S1 86.50(12) 18_654 18_654 ?
N3 Zn1 S1 136.35(13) . 18_654 ?
S1 Zn1 S1 108.64(10) . 18_654 yes
C12 Fe1 C9 67.8(3) . . ?
C12 Fe1 C8 162.3(3) . . ?
C9 Fe1 C8 120.6(3) . . ?
C12 Fe1 C13 41.2(3) . . ?
C9 Fe1 C13 40.2(3) . . ?
C8 Fe1 C13 154.8(3) . . ?
C12 Fe1 C4 124.7(3) . . ?
C9 Fe1 C4 156.6(3) . . ?
C8 Fe1 C4 41.8(2) . . ?
C13 Fe1 C4 161.8(3) . . ?
C12 Fe1 C10 67.3(3) . . ?
C9 Fe1 C10 39.9(3) . . ?
C8 Fe1 C10 108.2(3) . . ?
C13 Fe1 C10 67.6(4) . . ?
C4 Fe1 C10 121.9(3) . . ?
C12 Fe1 C7 156.3(3) . . ?
C9 Fe1 C7 108.1(3) . . ?
C8 Fe1 C7 40.2(2) . . ?
C13 Fe1 C7 120.4(3) . . ?
C4 Fe1 C7 68.6(2) . . ?
C10 Fe1 C7 125.4(3) . . ?
C12 Fe1 C5 107.6(3) . . ?
C9 Fe1 C5 161.3(3) . . ?
C8 Fe1 C5 69.3(3) . . ?
C13 Fe1 C5 124.5(3) . . ?
C4 Fe1 C5 41.0(2) . . ?
C10 Fe1 C5 157.0(3) . . ?
C7 Fe1 C5 68.4(3) . . ?
C12 Fe1 C6 121.9(3) . . ?
C9 Fe1 C6 124.9(3) . . ?
C8 Fe1 C6 67.9(3) . . ?
C13 Fe1 C6 107.5(3) . . ?
C4 Fe1 C6 68.4(2) . . ?
C10 Fe1 C6 161.2(3) . . ?
C7 Fe1 C6 39.9(3) . . ?
C5 Fe1 C6 40.8(2) . . ?
C12 Fe1 C11 39.2(3) . . ?
C9 Fe1 C11 66.2(3) . . ?
C8 Fe1 C11 126.7(3) . . ?
C13 Fe1 C11 66.9(3) . . ?
C4 Fe1 C11 109.6(3) . . ?
C10 Fe1 C11 39.5(3) . . ?
C7 Fe1 C11 162.3(3) . . ?
C5 Fe1 C11 122.6(3) . . ?
C6 Fe1 C11 157.2(3) . . ?
C1 S1 Zn1 92.63(19) . . ?
C1 N2 N3 114.7(4) . . ?
C2 N3 N2 115.1(4) . . ?
C2 N3 Zn1 126.4(3) . . ?
N2 N3 Zn1 116.5(3) . . ?
N2 C1 N1 117.1(5) . . ?
N2 C1 S1 129.4(4) . . ?
N1 C1 S1 113.5(5) . . ?
N3 C2 C4 118.9(5) . . ?
N3 C2 C3 123.1(5) . . ?
C4 C2 C3 118.0(5) . . ?
C5 C4 C8 107.5(5) . . ?
C5 C4 C2 126.4(6) . . ?
C8 C4 C2 126.1(6) . . ?
C5 C4 Fe1 70.2(3) . . ?
C8 C4 Fe1 68.8(3) . . ?
C2 C4 Fe1 126.0(4) . . ?
C6 C5 C4 106.8(6) . . ?
C6 C5 Fe1 69.6(3) . . ?
C4 C5 Fe1 68.8(3) . . ?
C7 C6 C5 109.1(6) . . ?
C7 C6 Fe1 69.9(4) . . ?
C5 C6 Fe1 69.6(3) . . ?
C8 C7 C6 108.8(6) . . ?
C8 C7 Fe1 69.0(4) . . ?
C6 C7 Fe1 70.2(4) . . ?
C7 C8 C4 107.8(6) . . ?
C7 C8 Fe1 70.8(4) . . ?
C4 C8 Fe1 69.5(3) . . ?
C10 C9 C13 109.3(8) . . ?
C10 C9 Fe1 70.7(4) . . ?
C13 C9 Fe1 70.2(4) . . ?
C11 C10 C9 107.3(8) . . ?
C11 C10 Fe1 71.1(4) . . ?
C9 C10 Fe1 69.5(5) . . ?
C12 C11 C10 109.5(8) . . ?
C12 C11 Fe1 68.8(5) . . ?
C10 C11 Fe1 69.4(5) . . ?
C11 C12 C13 107.5(7) . . ?
C11 C12 Fe1 72.0(5) . . ?
C13 C12 Fe1 69.8(5) . . ?
C9 C13 C12 106.3(8) . . ?
C9 C13 Fe1 69.6(5) . . ?
C12 C13 Fe1 69.0(4) . . ?
O1 C15 O1 107(2) . 11_564 ?
O1 C15 C14 94.3(11) . 11_564 ?
O1 C15 C14 134.0(11) 11_564 11_564 ?
O1 C15 C14 134.0(11) . . ?
O1 C15 C14 94.4(11) 11_564 . ?
C14 C15 C14 100(2) 11_564 . ?

_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              25.01
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    1.113
_refine_diff_density_min   -0.510
_refine_diff_density_rms    0.121