_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P 21 21 21'
 
_cell_length_a                          14.9875(7)
_cell_length_b                          16.5523(8)
_cell_length_c                          19.8461(10)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            4923.4(4)
_cell_formula_units_Z                   4
 
_diffrn_ambient_temperature             193(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_measurement_device_type         'CCD area detector'

_refine_ls_number_reflns                12228
_refine_ls_number_parameters            505
_refine_ls_number_restraints            36
_refine_ls_R_factor_all                 0.0644
_refine_ls_R_factor_gt                  0.048
_refine_ls_wR_factor_ref                0.1155
_refine_ls_wR_factor_gt                 0.1088
_refine_ls_goodness_of_fit_ref          0.975
_refine_ls_restrained_S_all             0.977
_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0
 
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 1.12933(4) 0.00852(4) 0.40217(3) 0.03856(13) Uani 1 1 d . . .
Sb1 Sb 0.17932(2) 0.80854(2) 0.131954(17) 0.06031(11) Uani 1 1 d . . .
Sb2 Sb 0.27442(3) 0.20422(2) 0.168593(18) 0.06568(11) Uani 1 1 d . . .
F1 F 0.2297(3) 0.7879(3) 0.2154(2) 0.1073(13) Uani 1 1 d . . .
F2 F 0.1976(3) 0.7030(2) 0.1071(3) 0.1239(17) Uani 1 1 d . . .
F3 F 0.1220(4) 0.8316(3) 0.0507(2) 0.1238(17) Uani 1 1 d . . .
F4 F 0.1592(3) 0.9139(2) 0.1625(2) 0.0932(11) Uani 1 1 d . . .
F5 F 0.2867(3) 0.8419(3) 0.0965(2) 0.1093(15) Uani 1 1 d . . .
F6 F 0.0689(3) 0.7749(3) 0.1650(2) 0.1141(15) Uani 1 1 d . . .
F7 F 0.3248(4) 0.1225(3) 0.1186(2) 0.1298(18) Uani 1 1 d . . .
F8 F 0.3609(4) 0.2769(4) 0.1436(3) 0.170(3) Uani 1 1 d . . .
F9 F 0.2193(5) 0.2865(3) 0.2179(3) 0.158(2) Uani 1 1 d . . .
F10 F 0.1848(4) 0.1355(4) 0.1938(3) 0.152(2) Uani 1 1 d . . .
F11 F 0.2119(4) 0.2345(4) 0.0926(2) 0.149(2) Uani 1 1 d . . .
F12 F 0.3388(3) 0.1725(3) 0.2451(2) 0.1137(15) Uani 1 1 d . . .
N1 N 1.0978(2) -0.1198(2) 0.41039(18) 0.0450(8) Uani 1 1 d . . .
N2 N 1.0135(2) -0.0039(2) 0.33256(16) 0.0418(7) Uani 1 1 d . . .
N3 N 1.0166(2) 0.0497(2) 0.46920(16) 0.0393(7) Uani 1 1 d . . .
N4 N 1.1534(2) 0.1360(2) 0.40958(18) 0.0477(9) Uani 1 1 d . . .
N5 N 1.2383(3) -0.0107(2) 0.47184(18) 0.0516(9) Uani 1 1 d . . .
N6 N 1.2260(2) -0.0082(3) 0.32357(18) 0.0516(9) Uani 1 1 d . . .
C1 C 1.2304(4) 0.1721(3) 0.3940(3) 0.0688(14) Uani 1 1 d . . .
C2 C 1.2495(4) 0.2496(4) 0.4100(4) 0.0799(18) Uani 1 1 d . . .
C3 C 1.1892(4) 0.2929(4) 0.4478(4) 0.0809(17) Uani 1 1 d . . .
C4 C 1.1084(4) 0.2582(3) 0.4661(3) 0.0657(14) Uani 1 1 d . . .
C5 C 1.0925(3) 0.1791(3) 0.4454(2) 0.0453(10) Uani 1 1 d . . .
C6 C 1.0059(3) 0.1382(3) 0.4596(2) 0.0449(10) Uani 1 1 d . . .
C7 C 1.0514(3) 0.0295(3) 0.53858(18) 0.0417(9) Uani 1 1 d . . .
C14 C 0.9369(2) 0.0034(2) 0.44740(17) 0.0360(8) Uani 1 1 d . . .
C15 C 0.8483(3) 0.0297(3) 0.4780(2) 0.0479(10) Uani 1 1 d . . .
C16 C 0.7718(3) -0.0217(3) 0.4544(2) 0.0512(11) Uani 1 1 d . . .
C17 C 0.7631(3) -0.0216(3) 0.3780(2) 0.0506(10) Uani 1 1 d . . .
C18 C 0.8504(3) -0.0466(3) 0.3458(2) 0.0468(10) Uani 1 1 d . . .
C19 C 0.9267(2) 0.0076(2) 0.36871(18) 0.0376(8) Uani 1 1 d . . .
C20 C 1.0236(3) 0.0568(3) 0.2764(2) 0.0446(10) Uani 1 1 d . . .
C21 C 0.9519(3) 0.0573(3) 0.2238(2) 0.0455(10) Uani 1 1 d . . .
C22 C 0.8810(3) 0.1125(3) 0.2284(2) 0.0537(11) Uani 1 1 d . . .
C23 C 0.8141(4) 0.1135(4) 0.1813(3) 0.0672(14) Uani 1 1 d . . .
C24 C 0.8148(4) 0.0585(4) 0.1299(3) 0.0711(15) Uani 1 1 d . . .
C25 C 0.8841(5) 0.0043(4) 0.1235(3) 0.0790(18) Uani 1 1 d . . .
C26 C 0.9532(3) 0.0044(3) 0.1686(2) 0.0559(11) Uani 1 1 d . . .
C27 C 1.0260(3) -0.0884(3) 0.3062(2) 0.0446(10) Uani 1 1 d . . .
C28 C 1.0449(3) -0.1464(3) 0.3615(2) 0.0456(10) Uani 1 1 d . . .
C29 C 1.0136(4) -0.2246(3) 0.3589(3) 0.0643(13) Uani 1 1 d . . .
C30 C 1.0377(4) -0.2768(3) 0.4108(3) 0.0706(15) Uani 1 1 d . . .
C31 C 1.0915(4) -0.2482(3) 0.4616(3) 0.0632(13) Uani 1 1 d . . .
C32 C 1.1196(3) -0.1708(3) 0.4605(2) 0.0540(11) Uani 1 1 d . . .
C33 C 1.2804(3) -0.0177(3) 0.2845(2) 0.0505(10) Uani 1 1 d . . .
C34 C 1.3485(3) -0.0285(4) 0.2333(3) 0.0661(14) Uani 1 1 d . . .
C35 C 1.2971(3) -0.0236(3) 0.5050(3) 0.0559(12) Uani 1 1 d . . .
C36 C 1.3753(4) -0.0406(5) 0.5467(3) 0.091(2) Uani 1 1 d . . .
C81 C 0.9942(2) 0.0466(2) 0.59978(14) 0.0623(14) Uani 1 1 d GU . .
C82 C 0.9476(3) -0.0156(3) 0.6309(2) 0.107(3) Uani 1 1 d GU . .
C83 C 0.8951(3) 0.0004(4) 0.6871(2) 0.189(6) Uani 1 1 d GU . .
C84 C 0.8893(3) 0.0787(5) 0.71214(17) 0.166(6) Uani 1 1 d GU . .
C85 C 0.9360(3) 0.1409(3) 0.6810(2) 0.139(4) Uani 1 1 d GU . .
C86 C 0.9884(3) 0.1249(2) 0.6248(2) 0.083(2) Uani 1 1 d GU . .
H1 H 1.2731 0.1422 0.371 0.083 Uiso 1 1 calc R . .
H2 H 1.3026 0.2731 0.3958 0.096 Uiso 1 1 calc R . .
H3 H 1.2026 0.3455 0.461 0.097 Uiso 1 1 calc R . .
H4 H 1.0664 0.2867 0.4911 0.079 Uiso 1 1 calc R . .
H6A H 0.9797 0.1614 0.4998 0.054 Uiso 1 1 calc R . .
H6B H 0.9653 0.1479 0.4224 0.054 Uiso 1 1 calc R . .
H7A H 1.1072 0.0583 0.5445 0.05 Uiso 1 1 calc R . .
H7B H 1.0655 -0.0277 0.539 0.05 Uiso 1 1 calc R . .
H14 H 0.9465 -0.0533 0.4597 0.043 Uiso 1 1 calc R . .
H15A H 0.8524 0.0266 0.5267 0.057 Uiso 1 1 calc R . .
H15B H 0.8369 0.0856 0.466 0.057 Uiso 1 1 calc R . .
H16A H 0.7169 -0.0016 0.4742 0.061 Uiso 1 1 calc R . .
H16B H 0.7806 -0.0766 0.47 0.061 Uiso 1 1 calc R . .
H17A H 0.7163 -0.0588 0.3645 0.061 Uiso 1 1 calc R . .
H17B H 0.7467 0.032 0.3626 0.061 Uiso 1 1 calc R . .
H18A H 0.8449 -0.0437 0.2972 0.056 Uiso 1 1 calc R . .
H18B H 0.8636 -0.1022 0.3579 0.056 Uiso 1 1 calc R . .
H19 H 0.9078 0.0629 0.3586 0.045 Uiso 1 1 calc R . .
H20A H 1.0266 0.1102 0.2963 0.054 Uiso 1 1 calc R . .
H20B H 1.0802 0.0469 0.2542 0.054 Uiso 1 1 calc R . .
H22 H 0.8795 0.149 0.264 0.064 Uiso 1 1 calc R . .
H23 H 0.7685 0.1514 0.1843 0.081 Uiso 1 1 calc R . .
H24 H 0.7681 0.0577 0.099 0.085 Uiso 1 1 calc R . .
H25 H 0.8839 -0.0326 0.0882 0.095 Uiso 1 1 calc R . .
H26 H 1.001 -0.0307 0.1627 0.067 Uiso 1 1 calc R . .
H27A H 0.9725 -0.1051 0.2825 0.053 Uiso 1 1 calc R . .
H27B H 1.0751 -0.089 0.2743 0.053 Uiso 1 1 calc R . .
H29 H 0.9775 -0.242 0.3236 0.077 Uiso 1 1 calc R . .
H30 H 1.0177 -0.33 0.4112 0.085 Uiso 1 1 calc R . .
H31 H 1.1086 -0.2822 0.4966 0.076 Uiso 1 1 calc R . .
H32 H 1.1553 -0.152 0.4955 0.065 Uiso 1 1 calc R . .
H34A H 1.3582 -0.0852 0.226 0.099 Uiso 1 1 calc R . .
H34B H 1.4031 -0.0038 0.248 0.099 Uiso 1 1 calc R . .
H34C H 1.3293 -0.0037 0.1921 0.099 Uiso 1 1 calc R . .
H36A H 1.4004 -0.0917 0.5338 0.136 Uiso 1 1 calc R . .
H36B H 1.358 -0.0424 0.5932 0.136 Uiso 1 1 calc R . .
H36C H 1.419 0.0012 0.5403 0.136 Uiso 1 1 calc R . .
H82 H 0.9514 -0.068 0.6142 0.129 Uiso 1 1 calc R . .
H83 H 0.8638 -0.0412 0.7079 0.227 Uiso 1 1 calc R . .
H84 H 0.8542 0.0894 0.7497 0.199 Uiso 1 1 calc R . .
H85 H 0.9321 0.1933 0.6978 0.167 Uiso 1 1 calc R . .
H86 H 1.0197 0.1665 0.604 0.1 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 0.0355(3) 0.0490(3) 0.0312(3) -0.0022(2) 0.0011(2) -0.0002(3)
Sb1 0.0628(2) 0.06171(19) 0.05644(19) -0.00613(16) 0.00915(17) -0.01433(16)
Sb2 0.0735(2) 0.0676(2) 0.05593(19) 0.00969(16) 0.00629(17) 0.00077(19)
F1 0.112(3) 0.107(3) 0.103(3) 0.025(2) -0.036(2) -0.020(3)
F2 0.137(4) 0.070(2) 0.164(4) -0.034(3) 0.015(3) -0.025(2)
F3 0.150(4) 0.149(4) 0.072(2) 0.014(3) -0.036(3) -0.036(3)
F4 0.107(3) 0.082(2) 0.091(2) -0.019(2) 0.014(2) 0.011(2)
F5 0.090(3) 0.117(3) 0.121(3) -0.031(3) 0.061(3) -0.040(2)
F6 0.078(2) 0.156(4) 0.108(3) 0.013(3) 0.020(2) -0.045(3)
F7 0.176(5) 0.149(4) 0.064(2) -0.006(2) 0.011(3) 0.063(4)
F8 0.152(5) 0.196(6) 0.160(5) 0.037(5) -0.004(4) -0.093(5)
F9 0.248(7) 0.110(3) 0.114(4) -0.002(3) 0.026(4) 0.081(4)
F10 0.143(4) 0.178(5) 0.134(4) 0.025(4) 0.025(4) -0.081(4)
F11 0.173(5) 0.185(5) 0.089(3) 0.034(3) -0.044(3) 0.027(4)
F12 0.123(3) 0.140(4) 0.078(2) -0.008(2) -0.015(2) 0.036(3)
N1 0.048(2) 0.0464(19) 0.0407(19) -0.0058(15) -0.0020(16) 0.0089(16)
N2 0.0413(18) 0.057(2) 0.0265(14) -0.0018(15) 0.0064(14) 0.0001(16)
N3 0.0427(19) 0.0473(18) 0.0279(15) -0.0020(14) 0.0000(14) -0.0010(15)
N4 0.046(2) 0.056(2) 0.0409(19) 0.0022(16) -0.0032(16) -0.0107(17)
N5 0.044(2) 0.066(2) 0.0451(19) -0.0058(18) -0.0031(18) 0.0029(19)
N6 0.0388(19) 0.073(2) 0.0427(18) -0.0067(18) 0.0047(18) -0.0061(19)
C1 0.053(3) 0.077(3) 0.076(3) 0.002(3) 0.012(3) -0.011(3)
C2 0.055(3) 0.077(4) 0.107(5) 0.017(4) -0.002(3) -0.027(3)
C3 0.086(4) 0.054(3) 0.103(5) 0.004(3) -0.017(4) -0.019(3)
C4 0.060(3) 0.053(3) 0.084(4) -0.010(3) -0.015(3) 0.003(2)
C5 0.048(2) 0.048(2) 0.041(2) 0.0054(18) -0.0164(19) -0.0030(19)
C6 0.047(2) 0.046(2) 0.041(2) -0.0046(18) -0.0007(19) 0.0005(19)
C7 0.040(2) 0.057(2) 0.0285(18) 0.0007(17) -0.0004(16) -0.0003(18)
C14 0.0327(19) 0.051(2) 0.0240(16) -0.0062(16) -0.0002(14) -0.0013(17)
C15 0.044(2) 0.065(3) 0.035(2) -0.0060(19) 0.0051(17) 0.002(2)
C16 0.037(2) 0.081(3) 0.036(2) -0.006(2) 0.0060(19) -0.006(2)
C17 0.041(2) 0.071(3) 0.039(2) -0.009(2) -0.0013(19) -0.007(2)
C18 0.042(2) 0.062(3) 0.037(2) -0.0105(19) -0.0008(17) -0.0049(19)
C19 0.0374(19) 0.050(2) 0.0256(16) -0.0078(17) 0.0052(15) -0.0026(16)
C20 0.042(2) 0.062(3) 0.0307(19) 0.0024(18) 0.0005(17) -0.004(2)
C21 0.047(2) 0.063(3) 0.0264(19) -0.0011(18) 0.0017(17) -0.008(2)
C22 0.053(3) 0.070(3) 0.037(2) 0.011(2) 0.000(2) 0.000(2)
C23 0.044(3) 0.107(4) 0.051(3) 0.007(3) 0.005(2) 0.009(3)
C24 0.053(3) 0.110(4) 0.050(3) 0.011(3) -0.014(3) -0.006(3)
C25 0.102(5) 0.097(4) 0.038(2) -0.012(3) -0.011(3) -0.028(4)
C26 0.065(3) 0.065(3) 0.038(2) 0.000(2) 0.005(2) -0.002(2)
C27 0.041(2) 0.060(3) 0.033(2) -0.0077(19) 0.0021(17) 0.001(2)
C28 0.047(2) 0.048(2) 0.042(2) -0.0037(19) 0.011(2) 0.0033(18)
C29 0.073(3) 0.064(3) 0.056(3) -0.011(2) 0.003(3) -0.005(3)
C30 0.076(4) 0.054(3) 0.082(4) 0.008(3) 0.012(3) -0.013(3)
C31 0.066(3) 0.058(3) 0.066(3) 0.008(2) -0.003(3) 0.001(3)
C32 0.055(3) 0.060(3) 0.046(2) 0.008(2) -0.004(2) 0.009(2)
C33 0.038(2) 0.068(3) 0.046(2) -0.001(2) -0.001(2) 0.002(2)
C34 0.051(3) 0.090(4) 0.057(3) -0.015(3) 0.016(2) 0.005(3)
C35 0.049(3) 0.067(3) 0.052(3) -0.011(2) -0.002(2) 0.005(2)
C36 0.070(4) 0.118(5) 0.084(4) -0.012(4) -0.034(3) 0.010(4)
C81 0.034(2) 0.120(5) 0.032(2) -0.002(3) -0.0087(19) -0.006(3)
C82 0.095(5) 0.184(8) 0.042(3) 0.027(4) -0.016(3) -0.065(5)
C83 0.077(5) 0.441(19) 0.050(4) 0.062(8) -0.013(4) -0.103(9)
C84 0.057(4) 0.401(18) 0.040(4) 0.011(7) -0.003(3) 0.026(8)
C85 0.111(6) 0.259(11) 0.048(4) -0.023(5) -0.011(4) 0.110(7)
C86 0.079(4) 0.128(5) 0.042(3) -0.024(3) -0.013(3) 0.044(4)