_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/n
  
_cell_length_a                    13.6178(11)
_cell_length_b                    10.1175(8)
_cell_length_c                    14.9168(13)
_cell_angle_beta                  101.184(8)
_cell_volume                      2016.2(3)
_cell_formula_units_Z             4
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator   graphite

_refine_ls_number_reflns          3541
_refine_ls_number_parameters      263
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1089
_refine_ls_R_factor_gt            0.0654
_refine_ls_wR_factor_ref          0.1177
_refine_ls_wR_factor_gt           0.1096
_refine_ls_goodness_of_fit_ref    0.967
_refine_ls_restrained_S_all       0.967
_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
Fe1 Fe 0.82288(4) 0.42447(5) 0.47387(4) 0.01404(19) Uani 1 1 d . . .
N1 N 0.7416(2) 0.3421(3) 0.5707(2) 0.0184(8) Uani 1 1 d . . .
N2 N 0.9417(2) 0.3389(3) 0.5831(2) 0.0185(8) Uani 1 1 d . . .
N3 N 0.8522(2) 0.2398(3) 0.4220(2) 0.0165(8) Uani 1 1 d . . .
N4 N 0.8521(2) 0.6011(3) 0.5427(2) 0.0193(8) Uani 1 1 d . . .
O1 O 0.69305(17) 0.4524(2) 0.39838(17) 0.0164(6) Uani 1 1 d . . .
O2 O 0.88475(17) 0.4926(2) 0.37572(17) 0.0145(6) Uani 1 1 d . . .
O1S O 0.6913(3) 0.0177(4) 0.6225(4) 0.112(2) Uani 1 1 d . . .
S1 S 0.88695(8) 0.82317(12) 0.65401(9) 0.0336(3) Uani 1 1 d . . .
C1 C 0.6007(3) 0.4186(4) 0.4016(3) 0.0137(9) Uani 1 1 d . . .
C2 C 0.5238(3) 0.4522(4) 0.3286(3) 0.0150(9) Uani 1 1 d . . .
H2 H 0.5395 0.4974 0.2773 0.018 Uiso 1 1 calc R . .
C3 C 0.4254(3) 0.4209(4) 0.3298(3) 0.0180(9) Uani 1 1 d . . .
H3 H 0.3746 0.4442 0.2791 0.022 Uiso 1 1 calc R . .
C4 C 0.3993(3) 0.3562(4) 0.4035(3) 0.0216(10) Uani 1 1 d . . .
H4 H 0.3316 0.3339 0.4035 0.026 Uiso 1 1 calc R . .
C5 C 0.4736(3) 0.3252(4) 0.4766(3) 0.0180(10) Uani 1 1 d . . .
H5 H 0.4561 0.2822 0.5279 0.022 Uiso 1 1 calc R . .
C6 C 0.5743(3) 0.3548(4) 0.4779(3) 0.0147(9) Uani 1 1 d . . .
C7 C 0.6460(3) 0.3234(4) 0.5590(3) 0.0195(10) Uani 1 1 d . . .
H7 H 0.6211 0.2855 0.6084 0.023 Uiso 1 1 calc R . .
C8 C 0.8009(3) 0.2974(4) 0.6591(3) 0.0250(11) Uani 1 1 d . . .
H8A H 0.8032 0.1996 0.6610 0.030 Uiso 1 1 calc R . .
H8B H 0.7695 0.3288 0.7098 0.030 Uiso 1 1 calc R . .
C9 C 0.9055(3) 0.3524(4) 0.6696(3) 0.0234(10) Uani 1 1 d . . .
H9A H 0.9055 0.4468 0.6870 0.028 Uiso 1 1 calc R . .
H9B H 0.9508 0.3042 0.7187 0.028 Uiso 1 1 calc R . .
C10 C 0.9678(3) 0.2023(4) 0.5611(3) 0.0243(11) Uani 1 1 d . . .
H10A H 0.9805 0.1486 0.6177 0.029 Uiso 1 1 calc R . .
H10B H 1.0298 0.2034 0.5358 0.029 Uiso 1 1 calc R . .
C11 C 0.8834(3) 0.1397(4) 0.4920(3) 0.0214(10) Uani 1 1 d . . .
H11A H 0.9074 0.0595 0.4650 0.026 Uiso 1 1 calc R . .
H11B H 0.8269 0.1151 0.5216 0.026 Uiso 1 1 calc R . .
C12 C 0.8508(3) 0.2162(4) 0.3376(3) 0.0192(10) Uani 1 1 d . . .
H12 H 0.8584 0.1271 0.3199 0.023 Uiso 1 1 calc R . .
C13 C 0.8384(3) 0.3168(4) 0.2671(3) 0.0157(9) Uani 1 1 d . . .
C14 C 0.8137(3) 0.2783(4) 0.1752(3) 0.0214(10) Uani 1 1 d . . .
H14 H 0.7995 0.1881 0.1603 0.026 Uiso 1 1 calc R . .
C15 C 0.8099(3) 0.3700(4) 0.1060(3) 0.0236(10) Uani 1 1 d . . .
H15 H 0.7912 0.3436 0.0440 0.028 Uiso 1 1 calc R . .
C16 C 0.8336(3) 0.5012(4) 0.1277(3) 0.0212(10) Uani 1 1 d . . .
H16 H 0.8331 0.5641 0.0802 0.025 Uiso 1 1 calc R . .
C17 C 0.8583(3) 0.5410(4) 0.2188(3) 0.0171(9) Uani 1 1 d . . .
H17 H 0.8742 0.6310 0.2328 0.021 Uiso 1 1 calc R . .
C18 C 0.8600(2) 0.4506(4) 0.2900(3) 0.0136(9) Uani 1 1 d . . .
C19 C 0.8666(3) 0.6931(4) 0.5892(3) 0.0179(9) Uani 1 1 d . . .
C1S C 0.5913(5) 0.0067(6) 0.6192(4) 0.0650(18) Uani 1 1 d . . .
H1N2 H 0.9988 0.3907 0.5872 0.022 Uiso 1 1 calc R . .
H1S1 H 0.7150 -0.0569 0.6141 0.134 Uiso 1 1 calc R . .
H1S2 H 0.5713 0.0668 0.6640 0.097 Uiso 1 1 calc R . .
H1S3 H 0.5752 -0.0844 0.6334 0.097 Uiso 1 1 calc R . .
H1S4 H 0.5551 0.0297 0.5578 0.097 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 0.0138(3) 0.0123(3) 0.0153(4) 0.0028(3) 0.0009(2) -0.0019(2)
N1 0.0180(18) 0.022(2) 0.014(2) 0.0032(16) 0.0016(14) -0.0024(14)
N2 0.0170(17) 0.0140(19) 0.023(2) 0.0066(16) 0.0013(15) -0.0065(14)
N3 0.0157(17) 0.0108(18) 0.022(2) 0.0019(16) 0.0015(15) -0.0027(13)
N4 0.0198(18) 0.018(2) 0.019(2) 0.0009(17) 0.0022(15) -0.0009(15)
O1 0.0125(14) 0.0205(17) 0.0156(16) 0.0046(12) 0.0014(11) 0.0006(11)
O2 0.0167(14) 0.0125(15) 0.0136(16) 0.0019(12) 0.0008(11) -0.0028(11)
O1S 0.057(3) 0.044(3) 0.235(7) -0.007(3) 0.031(3) -0.002(2)
S1 0.0251(6) 0.0346(7) 0.0408(8) -0.0204(6) 0.0056(5) -0.0052(5)
C1 0.013(2) 0.015(2) 0.013(2) -0.0048(18) 0.0012(16) -0.0008(16)
C2 0.019(2) 0.015(2) 0.011(2) -0.0035(17) 0.0031(17) 0.0006(16)
C3 0.017(2) 0.015(2) 0.019(2) -0.007(2) -0.0048(17) 0.0014(17)
C4 0.014(2) 0.017(2) 0.033(3) -0.005(2) 0.002(2) -0.0020(17)
C5 0.018(2) 0.012(2) 0.026(3) -0.0001(19) 0.0091(19) -0.0032(16)
C6 0.020(2) 0.007(2) 0.017(2) -0.0013(18) 0.0025(18) 0.0013(16)
C7 0.020(2) 0.016(2) 0.025(3) 0.001(2) 0.0095(19) -0.0003(17)
C8 0.023(2) 0.037(3) 0.014(3) 0.013(2) 0.0017(19) -0.0014(19)
C9 0.024(2) 0.025(3) 0.018(3) 0.009(2) -0.0027(19) 0.0001(18)
C10 0.015(2) 0.021(3) 0.034(3) 0.016(2) -0.0006(19) -0.0015(18)
C11 0.021(2) 0.011(2) 0.031(3) 0.006(2) 0.0037(19) 0.0006(17)
C12 0.010(2) 0.013(2) 0.033(3) 0.000(2) 0.0012(19) -0.0017(16)
C13 0.0100(19) 0.018(2) 0.018(3) -0.001(2) 0.0017(17) 0.0013(16)
C14 0.017(2) 0.019(2) 0.028(3) -0.004(2) 0.0037(19) 0.0036(17)
C15 0.018(2) 0.035(3) 0.017(3) -0.008(2) 0.0015(19) 0.0065(19)
C16 0.015(2) 0.028(3) 0.020(3) 0.008(2) 0.0025(18) 0.0069(18)
C17 0.0108(19) 0.022(2) 0.018(2) 0.005(2) 0.0019(17) 0.0013(16)
C18 0.0051(18) 0.020(2) 0.016(2) -0.0023(19) 0.0017(16) 0.0001(15)
C19 0.015(2) 0.021(3) 0.019(3) 0.007(2) 0.0046(18) 0.0004(18)
C1S 0.077(5) 0.046(4) 0.079(5) 0.008(3) 0.034(4) -0.002(3)