_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'

_cell_length_a                   15.6775(9)
_cell_length_b                   10.2036(6)
_cell_length_c                   16.8312(9)
_cell_angle_beta                 112.825(3)
_cell_volume                     2481.6(2)
_cell_formula_units_Z            4

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_refine_ls_number_reflns         4521
_refine_ls_number_parameters     332
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0433

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0699(5) 0.2440(6) 0.9264(4) 0.0198(15) Uani 1 1 d . . . . .
C2 C 1.0814(5) 0.3270(7) 1.0019(4) 0.0214(16) Uani 1 1 d . . . . .
C3 C 1.1436(5) 0.4232(7) 1.0431(5) 0.0271(17) Uani 1 1 d . . . . .
H3 H 1.1890 0.4511 1.0224 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1381(5) 0.4788(8) 1.1161(5) 0.0298(17) Uani 1 1 d . . . . .
H4 H 1.1793 0.5475 1.1450 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0731(5) 0.4357(7) 1.1479(5) 0.0284(18) Uani 1 1 d . . . . .
H5 H 1.0720 0.4732 1.1991 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0104(5) 0.3390(7) 1.1055(5) 0.0293(18) Uani 1 1 d . . . . .
H6 H 0.9656 0.3096 1.1266 0.035 Uiso 1 1 calc R U . . .
C7 C 1.0144(5) 0.2868(7) 1.0323(5) 0.0216(15) Uani 1 1 d . . . . .
C8 C 0.9602(5) 0.1830(7) 0.9742(4) 0.0212(16) Uani 1 1 d . . . . .
C9 C 1.1173(5) 0.1742(7) 0.8160(4) 0.0228(16) Uani 1 1 d . . . . .
C10 C 1.1843(5) 0.2002(7) 0.7827(5) 0.0233(16) Uani 1 1 d . . . . .
H10 H 1.2296 0.2652 0.8102 0.028 Uiso 1 1 calc R U . . .
C11 C 1.1883(5) 0.1366(7) 0.7120(5) 0.0234(16) Uani 1 1 d . . . . .
C12 C 1.1180(6) 0.0438(7) 0.6738(5) 0.0284(18) Uani 1 1 d . . . . .
H12 H 1.1147 -0.0020 0.6235 0.034 Uiso 1 1 calc R U . . .
C13 C 1.0548(5) 0.0196(8) 0.7086(5) 0.0289(17) Uani 1 1 d . . . . .
H13 H 1.0093 -0.0452 0.6817 0.035 Uiso 1 1 calc R U . . .
C14 C 1.2637(5) 0.1686(7) 0.6792(5) 0.0283(18) Uani 1 1 d . . . . .
C15 C 1.3603(6) 0.1555(10) 0.7560(6) 0.047(2) Uani 1 1 d . . . . .
H15A H 1.4094 0.1798 0.7364 0.071 Uiso 1 1 calc R U . . .
H15B H 1.3693 0.0647 0.7766 0.071 Uiso 1 1 calc R U . . .
H15C H 1.3624 0.2138 0.8030 0.071 Uiso 1 1 calc R U . . .
C16 C 1.2533(6) 0.3083(8) 0.6488(6) 0.041(2) Uani 1 1 d . . . . .
H16A H 1.3066 0.3330 0.6352 0.062 Uiso 1 1 calc R U . . .
H16B H 1.2502 0.3658 0.6943 0.062 Uiso 1 1 calc R U . . .
H16C H 1.1964 0.3174 0.5971 0.062 Uiso 1 1 calc R U . . .
C17 C 1.2643(7) 0.0782(9) 0.6091(6) 0.054(3) Uani 1 1 d . . . . .
H17A H 1.2038 0.0809 0.5610 0.081 Uiso 1 1 calc R U . . .
H17B H 1.2772 -0.0114 0.6316 0.081 Uiso 1 1 calc R U . . .
H17C H 1.3123 0.1060 0.5890 0.081 Uiso 1 1 calc R U . . .
C18 C 0.8370(5) 0.0290(7) 0.9303(4) 0.0219(15) Uani 1 1 d . . . . .
C19 C 0.7642(5) -0.0144(7) 0.9527(5) 0.0257(17) Uani 1 1 d . . . . .
H19 H 0.7563 0.0253 1.0005 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7038(5) -0.1120(7) 0.9085(5) 0.0252(17) Uani 1 1 d . . . . .
C21 C 0.7208(5) -0.1677(7) 0.8403(4) 0.0265(17) Uani 1 1 d . . . . .
H21 H 0.6822 -0.2363 0.8074 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7928(5) -0.1242(7) 0.8206(5) 0.0271(17) Uani 1 1 d . . . . .
H22 H 0.8026 -0.1653 0.7742 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6217(5) -0.1558(7) 0.9297(5) 0.0286(17) Uani 1 1 d . . . . .
C24 C 0.6167(5) -0.0809(8) 1.0062(5) 0.0325(18) Uani 1 1 d . . . . .
H24A H 0.6754 -0.0904 1.0559 0.049 Uiso 1 1 calc R U . . .
H24B H 0.5663 -0.1162 1.0205 0.049 Uiso 1 1 calc R U . . .
H24C H 0.6052 0.0121 0.9912 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6316(5) -0.3019(7) 0.9516(5) 0.0317(19) Uani 1 1 d . . . . .
H25A H 0.6912 -0.3177 0.9992 0.048 Uiso 1 1 calc R U . . .
H25B H 0.6286 -0.3520 0.9009 0.048 Uiso 1 1 calc R U . . .
H25C H 0.5813 -0.3295 0.9687 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5325(5) -0.1316(8) 0.8509(5) 0.038(2) Uani 1 1 d . . . . .
H26A H 0.4792 -0.1580 0.8639 0.057 Uiso 1 1 calc R U . . .
H26B H 0.5336 -0.1831 0.8021 0.057 Uiso 1 1 calc R U . . .
H26C H 0.5275 -0.0383 0.8360 0.057 Uiso 1 1 calc R U . . .
N1 N 0.9954(4) 0.1616(6) 0.9122(4) 0.0214(13) Uani 1 1 d . . . . .
N2 N 0.8894(4) 0.1268(6) 0.9827(4) 0.0228(13) Uani 1 1 d . . . . .
N3 N 1.1236(4) 0.2518(6) 0.8849(4) 0.0235(13) Uani 1 1 d . . . . .
N4 N 1.0516(4) 0.0808(6) 0.7788(4) 0.0240(13) Uani 1 1 d . . . . .
N5 N 0.8509(4) -0.0262(6) 0.8629(4) 0.0253(13) Uani 1 1 d . . . . .
C27 C 0.8356(12) -0.2321(15) 0.6195(10) 0.076(5) Uani 0.740(9) 1 d D U P A 1
H27A H 0.7874 -0.2189 0.5619 0.114 Uiso 0.740(9) 1 calc R U P A 1
H27B H 0.8915 -0.2666 0.6141 0.114 Uiso 0.740(9) 1 calc R U P A 1
H27C H 0.8138 -0.2947 0.6516 0.114 Uiso 0.740(9) 1 calc R U P A 1
O1 O 0.9280(6) -0.1320(8) 0.7492(5) 0.047(2) Uani 0.740(9) 1 d D . P A 1
O2 O 0.8582(6) -0.0998(8) 0.6681(6) 0.049(2) Uani 0.740(9) 1 d D . P A 1
Pt1 Pt 0.95144(2) 0.02878(3) 0.82116(2) 0.02771(11) Uani 1 1 d D . . . .
C27B C 0.894(3) -0.237(4) 0.616(2) 0.076(5) Uani 0.260(9) 1 d D . P A 2
H27D H 0.9178 -0.3257 0.6189 0.114 Uiso 0.260(9) 1 calc R U P A 2
H27E H 0.8266 -0.2369 0.5820 0.114 Uiso 0.260(9) 1 calc R U P A 2
H27F H 0.9238 -0.1789 0.5881 0.114 Uiso 0.260(9) 1 calc R U P A 2
O1B O 0.8794(18) -0.056(2) 0.7083(12) 0.047(2) Uani 0.260(9) 1 d D . P A 2
O2B O 0.9133(17) -0.185(2) 0.7091(15) 0.049(2) Uani 0.260(9) 1 d D . P A 2

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
C1 0.012(4) 0.022(4) 0.023(4) 0.007(3) 0.004(3) 0.004(3)
C2 0.020(4) 0.023(4) 0.020(4) 0.004(3) 0.008(3) 0.003(3)
C3 0.021(4) 0.031(4) 0.030(4) 0.002(3) 0.011(3) -0.005(3)
C4 0.027(5) 0.027(4) 0.036(4) -0.003(4) 0.013(4) -0.006(4)
C5 0.020(5) 0.035(5) 0.032(4) -0.006(3) 0.013(4) -0.001(3)
C6 0.032(5) 0.032(4) 0.031(4) -0.005(3) 0.020(4) -0.002(4)
C7 0.008(4) 0.027(4) 0.029(4) 0.006(3) 0.006(3) 0.002(3)
C8 0.007(4) 0.027(4) 0.029(4) 0.008(3) 0.007(3) 0.005(3)
C9 0.016(4) 0.027(4) 0.026(4) 0.005(3) 0.008(3) 0.003(3)
C10 0.011(4) 0.027(4) 0.035(4) 0.003(3) 0.012(3) 0.001(3)
C11 0.020(4) 0.022(4) 0.033(4) 0.005(3) 0.015(4) 0.003(3)
C12 0.033(5) 0.030(4) 0.029(4) 0.000(3) 0.020(4) 0.005(4)
C13 0.022(5) 0.035(4) 0.032(4) -0.005(3) 0.012(4) -0.010(3)
C14 0.027(5) 0.030(4) 0.035(4) -0.002(3) 0.019(4) 0.001(3)
C15 0.029(6) 0.070(6) 0.049(6) 0.015(5) 0.022(5) 0.013(5)
C16 0.052(6) 0.038(5) 0.046(5) 0.001(4) 0.032(5) -0.008(4)
C17 0.061(7) 0.054(6) 0.066(6) -0.021(5) 0.046(6) -0.015(5)
C18 0.019(4) 0.022(3) 0.024(4) 0.008(3) 0.008(3) -0.001(3)
C19 0.015(4) 0.034(4) 0.028(4) 0.007(3) 0.008(3) 0.005(3)
C20 0.016(4) 0.028(4) 0.029(4) 0.007(3) 0.005(3) -0.002(3)
C21 0.020(4) 0.031(4) 0.026(4) 0.001(3) 0.006(3) -0.001(3)
C22 0.023(5) 0.033(4) 0.025(4) -0.001(3) 0.008(3) -0.003(3)
C23 0.015(4) 0.035(4) 0.032(4) 0.003(3) 0.005(3) -0.003(3)
C24 0.017(5) 0.036(4) 0.049(5) -0.001(4) 0.017(4) -0.010(3)
C25 0.017(5) 0.033(4) 0.049(5) 0.010(4) 0.017(4) 0.001(3)
C26 0.020(5) 0.045(5) 0.045(5) 0.008(4) 0.008(4) -0.007(4)
N1 0.014(3) 0.028(3) 0.022(3) 0.001(2) 0.007(3) 0.000(3)
N2 0.015(4) 0.029(3) 0.025(3) -0.001(3) 0.010(3) -0.002(3)
N3 0.018(4) 0.030(3) 0.025(3) 0.000(3) 0.010(3) -0.001(3)
N4 0.019(4) 0.029(3) 0.025(3) -0.001(3) 0.011(3) -0.001(3)
N5 0.027(4) 0.028(3) 0.023(3) 0.000(3) 0.011(3) -0.005(3)
C27 0.066(12) 0.069(8) 0.076(9) -0.016(7) 0.008(9) -0.030(9)
O1 0.062(7) 0.043(6) 0.038(5) -0.014(4) 0.020(5) -0.005(4)
O2 0.040(6) 0.049(6) 0.068(6) 0.009(4) 0.033(5) 0.004(4)
Pt1 0.02417(19) 0.03417(17) 0.03012(17) -0.00490(15) 0.01635(13) -0.00911(15)
C27B 0.066(12) 0.069(8) 0.076(9) -0.016(7) 0.008(9) -0.030(9)
O1B 0.062(7) 0.043(6) 0.038(5) -0.014(4) 0.020(5) -0.005(4)
O2B 0.040(6) 0.049(6) 0.068(6) 0.009(4) 0.033(5) 0.004(4)