_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
  
_cell_length_a                    10.791(2)
_cell_length_b                    13.505(3)
_cell_length_c                    14.913(2)
_cell_angle_alpha                 101.140(10)
_cell_angle_beta                  105.14(2)
_cell_angle_gamma                 108.55(2)
_cell_volume                      1896.1(6)
_cell_formula_units_Z             2
 
_diffrn_ambient_temperature       200(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-AXS-enraf-nonius Kappa CCD'

_refine_ls_number_reflns          7475
_refine_ls_number_parameters      442
_refine_ls_goodness_of_fit_ref    1.087
_refine_ls_restrained_S_all       1.087
 
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
V1 V 0.28015(5) -0.05070(4) 0.17509(3) 0.02381(15) Uani 1 1 d . . .
S2 S 0.41664(7) 0.14334(6) 0.23329(5) 0.02508(18) Uani 1 1 d . . .
S1 S 0.23172(7) -0.24222(6) 0.15479(5) 0.02595(18) Uani 1 1 d . . .
O1 O 0.1543(2) -0.05655(17) 0.21806(15) 0.0347(5) Uani 1 1 d . . .
O2 O 0.2294(2) -0.05335(17) 0.06008(14) 0.0344(5) Uani 1 1 d . . .
O3 O 0.0160(4) -0.0949(3) 0.3498(3) 0.0785(11) Uani 1 1 d . . .
N1 N 0.4826(2) -0.04438(18) 0.26240(16) 0.0225(5) Uani 1 1 d . . .
N2 N 0.0377(3) 0.1887(2) 0.0768(2) 0.0335(6) Uani 1 1 d . . .
C38 C 0.0395(4) 0.1433(3) 0.1612(3) 0.0494(9) Uani 1 1 d . . .
H38A H 0.1233 0.1905 0.2163 0.059 Uiso 1 1 calc R . .
H38B H 0.0433 0.0716 0.1437 0.059 Uiso 1 1 calc R . .
C30 C 0.3250(4) 0.3924(3) 0.4284(2) 0.0429(9) Uani 1 1 d . . .
H30 H 0.3449 0.4646 0.4283 0.052 Uiso 1 1 calc R . .
C12 C 0.4442(3) -0.3316(2) 0.2562(2) 0.0302(7) Uani 1 1 d . . .
H12 H 0.4029 -0.2925 0.2880 0.036 Uiso 1 1 calc R . .
C7 C 0.4315(3) -0.3368(2) 0.16023(19) 0.0239(6) Uani 1 1 d . . .
C6 C 0.2834(3) -0.3406(2) -0.00228(19) 0.0232(6) Uani 1 1 d . . .
C22 C 0.6258(3) 0.2527(2) 0.41902(19) 0.0230(6) Uani 1 1 d . . .
C1 C 0.3142(3) -0.3088(2) -0.0797(2) 0.0296(7) Uani 1 1 d . . .
H1 H 0.3841 -0.2411 -0.0678 0.036 Uiso 1 1 calc R . .
C23 C 0.7233(3) 0.2631(2) 0.3737(2) 0.0304(7) Uani 1 1 d . . .
H23 H 0.6950 0.2265 0.3077 0.036 Uiso 1 1 calc R . .
C21 C 0.4711(3) 0.1755(2) 0.36820(18) 0.0213(6) Uani 1 1 d . . .
C19 C 0.5396(3) 0.0126(2) 0.3588(2) 0.0229(6) Uani 1 1 d . . .
C2 C 0.2408(4) -0.3779(3) -0.1756(2) 0.0372(8) Uani 1 1 d . . .
H2 H 0.2636 -0.3560 -0.2266 0.045 Uiso 1 1 calc R . .
C20 C 0.4568(3) 0.0691(2) 0.3980(2) 0.0254(6) Uani 1 1 d . . .
H20A H 0.4894 0.0874 0.4685 0.030 Uiso 1 1 calc R . .
H20B H 0.3594 0.0198 0.3732 0.030 Uiso 1 1 calc R . .
C28 C 0.3777(3) 0.2302(2) 0.3994(2) 0.0266(7) Uani 1 1 d . . .
C18 C 0.6699(3) 0.0211(2) 0.4151(2) 0.0294(7) Uani 1 1 d . . .
H18 H 0.7073 0.0600 0.4811 0.035 Uiso 1 1 calc R . .
C33 C 0.2682(3) 0.1772(3) 0.4280(2) 0.0365(8) Uani 1 1 d . . .
H33 H 0.2480 0.1050 0.4282 0.044 Uiso 1 1 calc R . .
C9 C 0.5697(4) -0.4474(3) 0.1647(2) 0.0455(9) Uani 1 1 d . . .
H9 H 0.6118 -0.4861 0.1334 0.055 Uiso 1 1 calc R . .
C11 C 0.5181(3) -0.3845(3) 0.3056(2) 0.0352(7) Uani 1 1 d . . .
H11 H 0.5250 -0.3807 0.3698 0.042 Uiso 1 1 calc R . .
C16 C 0.6845(3) -0.0862(2) 0.2742(2) 0.0309(7) Uani 1 1 d . . .
H16 H 0.7325 -0.1196 0.2442 0.037 Uiso 1 1 calc R . .
C26 C 0.8113(3) 0.3713(3) 0.5699(2) 0.0367(8) Uani 1 1 d . . .
H26 H 0.8404 0.4073 0.6361 0.044 Uiso 1 1 calc R . .
C5 C 0.1762(3) -0.4427(2) -0.0239(2) 0.0283(7) Uani 1 1 d . . .
H5 H 0.1537 -0.4656 0.0268 0.034 Uiso 1 1 calc R . .
C17 C 0.7434(3) -0.0283(2) 0.3726(2) 0.0325(7) Uani 1 1 d . . .
H17 H 0.8308 -0.0227 0.4094 0.039 Uiso 1 1 calc R . .
C29 C 0.4034(3) 0.3379(3) 0.3992(2) 0.0340(7) Uani 1 1 d . . .
H29 H 0.4751 0.3741 0.3791 0.041 Uiso 1 1 calc R . .
C31 C 0.2182(4) 0.3404(3) 0.4575(3) 0.0509(10) Uani 1 1 d . . .
H31 H 0.1660 0.3773 0.4776 0.061 Uiso 1 1 calc R . .
C13 C 0.3616(3) -0.2722(2) 0.10461(19) 0.0229(6) Uani 1 1 d . . .
C3 C 0.1357(3) -0.4777(3) -0.1952(2) 0.0367(8) Uani 1 1 d . . .
H3 H 0.0872 -0.5228 -0.2590 0.044 Uiso 1 1 calc R . .
C40 C -0.0246(6) -0.2089(4) 0.3285(4) 0.0818(15) Uani 1 1 d . . .
H40A H 0.0543 -0.2273 0.3288 0.123 Uiso 1 1 calc R . .
H40B H -0.0960 -0.2443 0.2654 0.123 Uiso 1 1 calc R . .
H40C H -0.0598 -0.2328 0.3767 0.123 Uiso 1 1 calc R . .
C27 C 0.6720(3) 0.3072(3) 0.5185(2) 0.0309(7) Uani 1 1 d . . .
H27 H 0.6081 0.3002 0.5507 0.037 Uiso 1 1 calc R . .
C4 C 0.1025(3) -0.5105(3) -0.1190(2) 0.0344(7) Uani 1 1 d . . .
H4 H 0.0312 -0.5777 -0.1315 0.041 Uiso 1 1 calc R . .
C15 C 0.5535(3) -0.0940(2) 0.2207(2) 0.0259(6) Uani 1 1 d . . .
C39 C 0.1536(4) 0.1787(3) 0.0410(3) 0.0482(9) Uani 1 1 d . . .
H39A H 0.2419 0.2187 0.0942 0.058 Uiso 1 1 calc R . .
H39B H 0.1408 0.1022 0.0229 0.058 Uiso 1 1 calc R . .
C34 C 0.1700(4) 0.3889(3) 0.1740(3) 0.0554(10) Uani 1 1 d . . .
H34A H 0.1629 0.4590 0.1828 0.083 Uiso 1 1 calc R . .
H34B H 0.2485 0.3914 0.1544 0.083 Uiso 1 1 calc R . .
H34C H 0.1820 0.3713 0.2343 0.083 Uiso 1 1 calc R . .
C14 C 0.4786(3) -0.1623(2) 0.1159(2) 0.0269(6) Uani 1 1 d . . .
H14A H 0.5450 -0.1779 0.0885 0.032 Uiso 1 1 calc R . .
H14B H 0.4379 -0.1212 0.0796 0.032 Uiso 1 1 calc R . .
C32 C 0.1883(4) 0.2328(4) 0.4566(3) 0.0524(10) Uani 1 1 d . . .
H32 H 0.1146 0.1970 0.4752 0.063 Uiso 1 1 calc R . .
C25 C 0.9067(3) 0.3819(3) 0.5232(2) 0.0433(9) Uani 1 1 d . . .
H25 H 1.0003 0.4256 0.5575 0.052 Uiso 1 1 calc R . .
C24 C 0.8628(3) 0.3272(3) 0.4252(2) 0.0414(8) Uani 1 1 d . . .
H24 H 0.9274 0.3336 0.3935 0.050 Uiso 1 1 calc R . .
C10 C 0.5809(3) -0.4421(3) 0.2603(2) 0.0402(8) Uani 1 1 d . . .
H10 H 0.6303 -0.4770 0.2935 0.048 Uiso 1 1 calc R . .
C36 C 0.1610(4) 0.2210(4) -0.0450(3) 0.0600(11) Uani 1 1 d . . .
H36A H 0.2368 0.2124 -0.0633 0.090 Uiso 1 1 calc R . .
H36B H 0.1757 0.2972 -0.0275 0.090 Uiso 1 1 calc R . .
H36C H 0.0752 0.1804 -0.0989 0.090 Uiso 1 1 calc R . .
C37 C -0.0858(5) 0.1332(4) 0.1915(3) 0.0709(13) Uani 1 1 d . . .
H37A H -0.0786 0.1044 0.2458 0.106 Uiso 1 1 calc R . .
H37B H -0.1690 0.0847 0.1380 0.106 Uiso 1 1 calc R . .
H37C H -0.0894 0.2041 0.2099 0.106 Uiso 1 1 calc R . .
C8 C 0.4962(3) -0.3953(3) 0.1156(2) 0.0355(8) Uani 1 1 d . . .
H8 H 0.4897 -0.3994 0.0515 0.043 Uiso 1 1 calc R . .
C35 C 0.0392(3) 0.3029(3) 0.0969(2) 0.0346(7) Uani 1 1 d . . .
H35A H 0.0270 0.3225 0.0369 0.042 Uiso 1 1 calc R . .
H35B H -0.0396 0.3028 0.1166 0.042 Uiso 1 1 calc R . .
H42 H 0.056(6) -0.083(5) 0.321(4) 0.09(2) Uiso 1 1 d . . .
H41 H -0.041(4) 0.148(3) 0.034(2) 0.034(9) Uiso 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
V1 0.0192(3) 0.0241(3) 0.0226(3) 0.0021(2) 0.0012(2) 0.0092(2)
S2 0.0285(4) 0.0235(4) 0.0177(4) 0.0047(3) 0.0017(3) 0.0091(3)
S1 0.0212(4) 0.0231(4) 0.0317(4) 0.0036(3) 0.0101(3) 0.0083(3)
O1 0.0271(11) 0.0303(12) 0.0447(13) 0.0045(10) 0.0129(10) 0.0122(10)
O2 0.0341(12) 0.0306(12) 0.0256(11) 0.0011(9) -0.0015(9) 0.0103(10)
O3 0.091(3) 0.065(2) 0.094(3) 0.0166(18) 0.063(2) 0.0278(19)
N1 0.0203(12) 0.0180(12) 0.0257(13) 0.0052(10) 0.0043(10) 0.0067(10)
N2 0.0263(15) 0.0330(15) 0.0317(15) 0.0069(12) -0.0019(12) 0.0109(13)
C38 0.048(2) 0.046(2) 0.046(2) 0.0210(17) 0.0035(18) 0.0140(18)
C30 0.040(2) 0.045(2) 0.0365(19) -0.0006(16) -0.0027(16) 0.0273(17)
C12 0.0329(17) 0.0351(17) 0.0259(16) 0.0077(13) 0.0120(13) 0.0168(14)
C7 0.0204(14) 0.0256(15) 0.0201(14) 0.0036(12) 0.0027(12) 0.0075(12)
C6 0.0226(15) 0.0270(15) 0.0227(14) 0.0069(12) 0.0055(12) 0.0154(13)
C22 0.0231(15) 0.0242(15) 0.0212(14) 0.0072(12) 0.0036(12) 0.0117(12)
C1 0.0321(17) 0.0272(16) 0.0283(16) 0.0081(13) 0.0084(13) 0.0121(13)
C23 0.0303(17) 0.0345(17) 0.0204(15) 0.0067(13) 0.0068(13) 0.0076(14)
C21 0.0223(14) 0.0206(14) 0.0158(13) 0.0030(11) 0.0029(11) 0.0064(12)
C19 0.0225(15) 0.0209(15) 0.0240(15) 0.0093(12) 0.0046(12) 0.0081(12)
C2 0.048(2) 0.049(2) 0.0251(16) 0.0164(15) 0.0129(15) 0.0299(18)
C20 0.0246(15) 0.0285(16) 0.0195(14) 0.0071(12) 0.0045(12) 0.0082(13)
C28 0.0203(15) 0.0297(16) 0.0190(14) -0.0018(12) -0.0020(12) 0.0086(13)
C18 0.0281(16) 0.0265(16) 0.0247(15) 0.0087(12) -0.0011(13) 0.0074(13)
C33 0.0272(17) 0.044(2) 0.0335(18) 0.0063(15) 0.0077(14) 0.0141(15)
C9 0.051(2) 0.062(2) 0.0345(19) 0.0066(17) 0.0105(16) 0.044(2)
C11 0.0367(18) 0.046(2) 0.0260(16) 0.0132(14) 0.0101(14) 0.0189(16)
C16 0.0196(15) 0.0296(17) 0.0427(19) 0.0085(14) 0.0093(14) 0.0110(13)
C26 0.0305(17) 0.044(2) 0.0233(16) -0.0019(14) -0.0011(14) 0.0143(15)
C5 0.0301(16) 0.0279(16) 0.0272(16) 0.0076(13) 0.0089(13) 0.0129(13)
C17 0.0211(16) 0.0311(17) 0.0420(19) 0.0129(14) 0.0023(14) 0.0118(13)
C29 0.0305(17) 0.0326(18) 0.0334(17) 0.0025(14) 0.0030(14) 0.0164(14)
C31 0.040(2) 0.063(3) 0.042(2) -0.0067(18) -0.0014(17) 0.037(2)
C13 0.0218(15) 0.0254(15) 0.0224(14) 0.0052(12) 0.0078(12) 0.0113(12)
C3 0.0349(18) 0.042(2) 0.0243(16) -0.0010(14) -0.0036(14) 0.0219(16)
C40 0.112(4) 0.066(3) 0.089(4) 0.037(3) 0.055(3) 0.038(3)
C27 0.0246(16) 0.0399(18) 0.0263(16) 0.0038(13) 0.0078(13) 0.0145(14)
C4 0.0258(16) 0.0309(17) 0.0347(18) -0.0004(14) 0.0017(14) 0.0090(14)
C15 0.0237(15) 0.0191(14) 0.0317(16) 0.0067(12) 0.0073(13) 0.0068(12)
C39 0.0351(19) 0.049(2) 0.056(2) 0.0034(18) 0.0104(17) 0.0226(17)
C34 0.055(2) 0.037(2) 0.048(2) 0.0021(17) -0.0066(18) 0.0111(18)
C14 0.0227(15) 0.0277(16) 0.0302(16) 0.0067(13) 0.0104(13) 0.0100(13)
C32 0.0292(19) 0.081(3) 0.043(2) 0.006(2) 0.0134(16) 0.024(2)
C25 0.0248(17) 0.050(2) 0.0361(19) 0.0073(16) 0.0008(15) 0.0014(16)
C24 0.0258(17) 0.057(2) 0.0334(18) 0.0131(16) 0.0106(14) 0.0055(16)
C10 0.041(2) 0.050(2) 0.0321(18) 0.0117(15) 0.0044(15) 0.0285(17)
C36 0.040(2) 0.088(3) 0.049(2) 0.015(2) 0.0182(19) 0.024(2)
C37 0.063(3) 0.098(4) 0.046(2) 0.033(2) 0.020(2) 0.016(3)
C8 0.0387(19) 0.049(2) 0.0231(16) 0.0077(14) 0.0065(14) 0.0274(16)
C35 0.0331(18) 0.0355(18) 0.0336(17) 0.0090(14) 0.0045(14) 0.0179(15)