_symmetry_cell_setting            'Tetragonal' 
_symmetry_space_group_name_H-M    'I 4 '
 
_cell_length_a                    13.504(3) 
_cell_length_b                    13.504(3) 
_cell_length_c                    9.731(10) 
_cell_volume                      1774.5(19) 
_cell_formula_units_Z             2 
 
_diffrn_ambient_temperature       143(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 APEX-II CCD' 

_refine_ls_number_reflns          2002 
_refine_ls_number_parameters      120 
_refine_ls_goodness_of_fit_ref    1.063 
_refine_ls_restrained_S_all       1.062 
 
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 
Fe1 Fe 0.0000 0.0000 0.0401(2) 0.0238(3) Uani 0.3673(15) 4 d SP . 1 
Fe2 Fe 0.0000 0.0000 -0.04117(9) 0.0238(3) Uani 0.6327(15) 4 d SP . 2 
Cl1 Cl 0.0000 0.0000 0.2636(3) 0.0315(3) Uani 0.3673(15) 4 d SP . 1 
Cl2 Cl 0.0000 0.0000 -0.26725(19) 0.0315(3) Uani 0.6327(15) 4 d SP . 2 
N1 N 0.14452(11) 0.03720(11) 0.0005(2) 0.0283(4) Uani 1 1 d . . . 
C1 C 0.22472(13) -0.02642(13) 0.0010(3) 0.0282(4) Uani 1 1 d . . . 
C2 C 0.31542(13) 0.02976(14) 0.0007(3) 0.0332(4) Uani 1 1 d . . . 
H2 H 0.3807 0.0035 0.0000 0.040 Uiso 1 1 calc R . . 
C3 C 0.29054(13) 0.12645(14) 0.0015(4) 0.0327(5) Uani 1 1 d . . . 
H3 H 0.3350 0.1810 0.0027 0.039 Uiso 1 1 calc R . . 
C4 C 0.18409(13) 0.13176(13) 0.0001(3) 0.0279(4) Uani 1 1 d . . . 
C5 C 0.12934(13) 0.21990(13) 0.0005(3) 0.0285(4) Uani 1 1 d . . . 
C6 C 0.18619(13) 0.31548(13) -0.0002(3) 0.0292(4) Uani 1 1 d . . . 
C7 C 0.2086(3) 0.3629(3) 0.1217(4) 0.0464(8) Uani 1 1 d . . . 
H7 H 0.1865 0.3358 0.2064 0.056 Uiso 1 1 calc R . . 
C8 C 0.2633(3) 0.4498(2) 0.1212(3) 0.0506(9) Uani 1 1 d . . . 
H8 H 0.2798 0.4809 0.2057 0.061 Uiso 1 1 calc R . . 
C9 C 0.29392(14) 0.49140(14) -0.0003(4) 0.0378(5) Uani 1 1 d . . . 
H9A H 0.3318 0.5507 -0.0003 0.045 Uiso 1 1 calc R . . 
C10 C 0.2692(3) 0.4464(2) -0.1214(3) 0.0504(9) Uani 1 1 d . . . 
H10A H 0.2884 0.4757 -0.2061 0.060 Uiso 1 1 calc R . . 
C11 C 0.2159(3) 0.3577(2) -0.1217(3) 0.0459(8) Uani 1 1 d . . . 
H11A H 0.2002 0.3265 -0.2064 0.055 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 
Fe1 0.0215(3) 0.0215(3) 0.0284(5) 0.000 0.000 0.000 
Fe2 0.0215(3) 0.0215(3) 0.0284(5) 0.000 0.000 0.000 
Cl1 0.0338(4) 0.0338(4) 0.0270(7) 0.000 0.000 0.000 
Cl2 0.0338(4) 0.0338(4) 0.0270(7) 0.000 0.000 0.000 
N1 0.0240(7) 0.0250(7) 0.0360(10) 0.0003(10) 0.0006(9) -0.0005(5) 
C1 0.0244(8) 0.0305(9) 0.0298(10) -0.0012(11) 0.0001(10) 0.0003(6) 
C2 0.0235(8) 0.0354(9) 0.0406(12) -0.0007(12) -0.0005(11) -0.0017(7) 
C3 0.0248(8) 0.0329(9) 0.0403(12) 0.0006(13) 0.0007(13) -0.0035(7) 
C4 0.0271(8) 0.0265(8) 0.0303(10) 0.0010(10) -0.0002(11) -0.0031(6) 
C5 0.0300(8) 0.0249(8) 0.0305(11) 0.0013(10) -0.0008(11) -0.0026(6) 
C6 0.0274(8) 0.0242(8) 0.0359(11) -0.0030(11) 0.0000(11) -0.0011(6) 
C7 0.059(2) 0.0440(17) 0.036(2) 0.0005(11) -0.0020(12) -0.0174(14) 
C8 0.061(2) 0.0424(18) 0.048(2) -0.0081(13) -0.0110(13) -0.0177(15) 
C9 0.0296(9) 0.0253(8) 0.0585(15) 0.0049(13) 0.0013(13) -0.0022(6) 
C10 0.062(2) 0.0410(16) 0.048(3) 0.0104(12) 0.0080(13) -0.0153(14) 
C11 0.0655(19) 0.0422(16) 0.030(2) -0.0023(10) 0.0019(12) -0.0199(14)