_symmetry_cell_setting                  Monoclinic
_symmetry_space_group_name_H-M          'P 21/c'
_symmetry_Int_Tables_number             14
 
_cell_length_a                          16.0980(3)
_cell_length_b                          10.1139(3)
_cell_length_c                          17.2996(5)
_cell_angle_alpha                       90
_cell_angle_beta                        93.190(2)
_cell_angle_gamma                       90
_cell_volume                            2812.25(13)
_cell_formula_units_Z                   4

_diffrn_ambient_temperature             173.0(10)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'

_refine_ls_number_reflns                6411
_refine_ls_number_parameters            425
_refine_ls_R_factor_all                 0.033
_refine_ls_R_factor_gt                  0.0263
 
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
Au1 Au 0.700886(7) 0.984590(11) 0.425611(7) 0.01763(5) Uani 1 1 d . . .
P1 P 0.66049(6) 0.79237(9) 0.63080(5) 0.0266(2) Uani 1 1 d . . .
P2 P 0.87225(6) 1.20994(9) 0.31341(5) 0.0263(2) Uani 1 1 d . . .
F1 F 0.65788(12) 1.0851(2) 0.25471(12) 0.0348(5) Uani 1 1 d . . .
F2 F 0.52105(14) 1.0500(2) 0.15826(13) 0.0408(6) Uani 1 1 d . . .
F3 F 0.39145(12) 0.9068(2) 0.20523(12) 0.0363(5) Uani 1 1 d . . .
F4 F 0.39558(13) 0.8025(2) 0.34981(14) 0.0372(5) Uani 1 1 d . . .
F5 F 0.53315(14) 0.8305(3) 0.44486(13) 0.0436(6) Uani 1 1 d . . .
F6 F 0.61910(18) 0.8367(3) 0.70781(14) 0.0617(8) Uani 1 1 d . . .
F7 F 0.70236(16) 0.7461(2) 0.55401(15) 0.0501(6) Uani 1 1 d . . .
F8 F 0.69350(13) 0.6612(2) 0.67380(14) 0.0381(5) Uani 1 1 d . . .
F9 F 0.62796(15) 0.9231(2) 0.58688(14) 0.0461(6) Uani 1 1 d . . .
F10 F 0.74437(17) 0.8667(3) 0.65788(18) 0.0632(8) Uani 1 1 d . . .
F11 F 0.57779(14) 0.7155(3) 0.60298(15) 0.0540(7) Uani 1 1 d . . .
F12 F 0.85873(17) 1.0644(2) 0.34895(15) 0.0514(6) Uani 1 1 d . . .
F13 F 0.88732(14) 1.3532(2) 0.27831(14) 0.0421(6) Uani 1 1 d . . .
F14 F 0.95767(13) 1.1593(2) 0.28080(14) 0.0433(6) Uani 1 1 d . . .
F15 F 0.78755(13) 1.2577(3) 0.34737(15) 0.0447(6) Uani 1 1 d . . .
F16 F 0.92107(15) 1.2538(3) 0.39263(14) 0.0497(7) Uani 1 1 d . . .
F17 F 0.82432(13) 1.1657(2) 0.23488(13) 0.0379(5) Uani 1 1 d . . .
N1 N 0.76196(17) 0.8137(3) 0.40566(16) 0.0222(6) Uani 1 1 d . . .
N2 N 0.79909(18) 1.0098(3) 0.49866(18) 0.0209(6) Uani 1 1 d . . .
N3 N 0.67323(16) 1.1650(3) 0.46805(15) 0.0195(5) Uani 1 1 d . . .
N4 N 0.9299(3) 1.0301(6) 0.0843(4) 0.0714(15) Uani 1 1 d . . .
C1 C 0.5996(2) 0.9579(3) 0.3522(2) 0.0198(7) Uani 1 1 d . . .
C2 C 0.5943(2) 1.0123(3) 0.2789(2) 0.0224(7) Uani 1 1 d . . .
C3 C 0.5254(3) 0.9946(3) 0.2288(2) 0.0253(8) Uani 1 1 d . . .
C4 C 0.4592(2) 0.9213(3) 0.2527(2) 0.0243(7) Uani 1 1 d . . .
C5 C 0.4621(2) 0.8675(3) 0.3256(2) 0.0248(7) Uani 1 1 d . . .
C6 C 0.5318(2) 0.8856(3) 0.3743(2) 0.0258(7) Uani 1 1 d . . .
C7 C 0.7376(2) 0.7170(3) 0.3562(2) 0.0288(8) Uani 1 1 d . . .
H7 H 0.6882 0.7265 0.3262 0.035 Uiso 1 1 calc R . .
C8 C 0.7845(2) 0.6037(4) 0.3490(2) 0.0378(9) Uani 1 1 d . . .
H8 H 0.7667 0.537 0.3149 0.045 Uiso 1 1 calc R . .
C9 C 0.8582(3) 0.5909(4) 0.3931(2) 0.0394(10) Uani 1 1 d . . .
H9 H 0.8906 0.5154 0.3889 0.047 Uiso 1 1 calc R . .
C10 C 0.8837(2) 0.6907(4) 0.4436(2) 0.0295(8) Uani 1 1 d . . .
H10 H 0.9335 0.6827 0.4732 0.035 Uiso 1 1 calc R . .
C11 C 0.8354(2) 0.8020(3) 0.4499(2) 0.0231(7) Uani 1 1 d . . .
C12 C 0.8561(2) 0.9127(3) 0.5030(2) 0.0222(7) Uani 1 1 d . . .
C13 C 0.9235(2) 0.9259(4) 0.5549(2) 0.0299(8) Uani 1 1 d . . .
H13 H 0.9639 0.8602 0.56 0.036 Uiso 1 1 calc R . .
C14 C 0.9297(2) 1.0406(4) 0.5998(2) 0.0344(9) Uani 1 1 d . . .
H14 H 0.9744 1.0505 0.6358 0.041 Uiso 1 1 calc R . .
C15 C 0.8706(2) 1.1401(4) 0.5920(2) 0.0299(8) Uani 1 1 d . . .
H15 H 0.8757 1.2168 0.6215 0.036 Uiso 1 1 calc R . .
C16 C 0.80395(19) 1.1224(3) 0.5393(2) 0.0225(7) Uani 1 1 d . . .
C17 C 0.7333(2) 1.2122(3) 0.52077(19) 0.0213(7) Uani 1 1 d . . .
C18 C 0.7259(2) 1.3375(3) 0.5511(2) 0.0282(8) Uani 1 1 d . . .
H18 H 0.7665 1.3697 0.5865 0.034 Uiso 1 1 calc R . .
C19 C 0.6580(2) 1.4155(4) 0.5286(2) 0.0316(8) Uani 1 1 d . . .
H19 H 0.6528 1.5005 0.5483 0.038 Uiso 1 1 calc R . .
C20 C 0.5981(2) 1.3649(4) 0.4765(2) 0.0302(8) Uani 1 1 d . . .
H20 H 0.5519 1.4157 0.4611 0.036 Uiso 1 1 calc R . .
C21 C 0.6066(2) 1.2398(3) 0.44720(19) 0.0234(7) Uani 1 1 d . . .
H21 H 0.5657 1.2063 0.4125 0.028 Uiso 1 1 calc R . .
C22 C 0.8941(3) 0.8722(5) 0.1952(4) 0.0618(15) Uani 1 1 d . . .
H22A H 0.883 0.7856 0.1744 0.093 Uiso 1 1 calc R . .
H22B H 0.8458 0.9042 0.2194 0.093 Uiso 1 1 calc R . .
H22C H 0.9402 0.8678 0.2328 0.093 Uiso 1 1 calc R . .
C23 C 0.9141(3) 0.9603(6) 0.1339(4) 0.0547(14) Uani 1 1 d . . .
 
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
Au1 0.01724(8) 0.01947(7) 0.01590(8) -0.00067(4) -0.00151(5) 0.00078(4)
P1 0.0298(5) 0.0272(5) 0.0228(5) -0.0009(3) 0.0008(4) 0.0031(4)
P2 0.0276(5) 0.0282(5) 0.0232(5) 0.0011(4) 0.0019(4) 0.0013(4)
F1 0.0319(11) 0.0421(13) 0.0301(12) 0.0109(10) -0.0031(9) -0.0135(9)
F2 0.0458(14) 0.0485(13) 0.0265(13) 0.0144(11) -0.0132(10) -0.0122(11)
F3 0.0290(11) 0.0455(13) 0.0326(13) -0.0045(10) -0.0142(9) -0.0044(9)
F4 0.0275(11) 0.0483(13) 0.0357(13) 0.0004(10) 0.0013(9) -0.0154(10)
F5 0.0394(13) 0.0672(16) 0.0234(12) 0.0163(11) -0.0049(10) -0.0205(12)
F6 0.092(2) 0.0652(18) 0.0294(14) 0.0043(12) 0.0143(13) 0.0413(16)
F7 0.0691(17) 0.0407(14) 0.0436(15) -0.0017(11) 0.0304(13) 0.0013(12)
F8 0.0343(12) 0.0334(12) 0.0466(14) 0.0089(10) 0.0025(10) 0.0079(9)
F9 0.0656(16) 0.0368(13) 0.0356(14) 0.0061(10) 0.0002(12) 0.0155(12)
F10 0.0627(17) 0.0469(16) 0.076(2) 0.0083(14) -0.0279(15) -0.0200(13)
F11 0.0347(13) 0.0695(18) 0.0560(17) 0.0170(14) -0.0137(12) -0.0153(12)
F12 0.0755(18) 0.0358(13) 0.0449(16) 0.0129(11) 0.0206(13) -0.0006(12)
F13 0.0567(14) 0.0257(11) 0.0441(14) 0.0014(10) 0.0051(11) -0.0023(10)
F14 0.0332(12) 0.0439(14) 0.0538(16) -0.0084(11) 0.0112(11) 0.0030(10)
F15 0.0337(13) 0.0606(17) 0.0410(14) -0.0063(12) 0.0136(11) 0.0056(11)
F16 0.0529(15) 0.0571(16) 0.0368(15) -0.0105(12) -0.0178(12) 0.0170(12)
F17 0.0393(12) 0.0447(13) 0.0294(12) -0.0043(10) -0.0014(10) -0.0052(10)
N1 0.0249(14) 0.0216(13) 0.0199(15) 0.0016(11) -0.0014(11) 0.0067(11)
N2 0.0181(15) 0.0264(14) 0.0178(15) 0.0001(10) -0.0028(12) -0.0009(10)
N3 0.0203(13) 0.0209(13) 0.0174(14) -0.0011(10) 0.0020(11) 0.0002(10)
N4 0.057(3) 0.088(4) 0.068(4) -0.027(3) -0.002(3) 0.022(3)
C1 0.0207(17) 0.0182(15) 0.0201(17) -0.0021(12) -0.0028(13) 0.0015(12)
C2 0.0239(18) 0.0213(16) 0.0220(18) -0.0014(12) 0.0001(14) -0.0023(12)
C3 0.028(2) 0.0261(17) 0.0215(19) 0.0006(13) -0.0030(15) 0.0012(13)
C4 0.0222(17) 0.0236(17) 0.0265(19) -0.0070(13) -0.0053(14) 0.0005(13)
C5 0.0207(17) 0.0262(17) 0.0274(19) -0.0039(14) 0.0019(14) -0.0063(13)
C6 0.0291(18) 0.0281(17) 0.0200(18) 0.0013(13) -0.0004(14) 0.0005(14)
C7 0.032(2) 0.0265(17) 0.027(2) -0.0035(14) -0.0023(15) 0.0047(14)
C8 0.046(2) 0.0297(19) 0.037(2) -0.0110(16) -0.0073(18) 0.0085(17)
C9 0.043(2) 0.029(2) 0.045(3) -0.0044(17) -0.0040(19) 0.0131(17)
C10 0.0271(18) 0.0311(19) 0.030(2) 0.0019(15) -0.0039(15) 0.0071(14)
C11 0.0205(16) 0.0268(17) 0.0216(18) 0.0020(13) -0.0014(13) 0.0009(13)
C12 0.0182(16) 0.0282(17) 0.0205(18) 0.0039(13) 0.0023(13) 0.0018(13)
C13 0.0249(18) 0.037(2) 0.027(2) 0.0009(15) -0.0012(15) 0.0051(15)
C14 0.026(2) 0.045(2) 0.030(2) -0.0030(17) -0.0093(16) -0.0012(17)
C15 0.0295(19) 0.037(2) 0.0223(19) -0.0084(15) -0.0051(15) -0.0017(15)
C16 0.0227(17) 0.0270(17) 0.0181(18) -0.0028(13) 0.0040(13) -0.0026(13)
C17 0.0208(16) 0.0267(17) 0.0164(17) -0.0022(12) 0.0019(13) -0.0028(13)
C18 0.0276(18) 0.0281(18) 0.029(2) -0.0065(15) 0.0010(15) -0.0045(14)
C19 0.037(2) 0.0260(18) 0.032(2) -0.0057(15) 0.0068(16) 0.0006(15)
C20 0.0283(19) 0.0287(18) 0.033(2) 0.0015(15) 0.0004(15) 0.0070(14)
C21 0.0240(17) 0.0267(17) 0.0192(18) 0.0015(13) 0.0001(13) 0.0034(13)
C22 0.033(2) 0.049(3) 0.103(5) -0.028(3) -0.003(3) 0.005(2)
C23 0.033(3) 0.064(3) 0.066(4) -0.034(3) -0.006(2) 0.012(2)