_symmetry_space_group_name_H-M 'P -1' _cell_length_a 12.4712(8) _cell_length_b 12.6001(7) _cell_length_c 16.7180(9) _cell_angle_alpha 112.030(2) _cell_angle_beta 106.407(3) _cell_angle_gamma 111.969(3) _cell_volume 1966.4(2) _cell_formula_units_Z 2 _diffrn_measurement_device_type 'APEXII, Bruker-AXS' _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _refine_ls_number_reflns 8925 _refine_ls_number_parameters 498 _refine_ls_goodness_of_fit_ref 1.048 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 Ir1 Ir 0.127304(9) 0.115439(9) 0.302097(6) 0.01828(4) Uani 1 1 d . . . S1 S 0.07257(6) -0.28652(6) 0.23352(5) 0.02284(13) Uani 1 1 d . . . S2 S 0.35786(6) -0.00172(6) 0.47264(5) 0.02310(13) Uani 1 1 d . . . S3 S 0.30348(6) 0.25927(6) 0.13774(5) 0.02258(13) Uani 1 1 d . . . S4 S -0.04752(7) 0.14397(7) 0.04198(5) 0.02607(14) Uani 1 1 d . . . O1 O 0.19212(17) 0.32351(18) 0.38293(13) 0.0242(4) Uani 1 1 d . . . O2 O 0.00316(18) 0.07756(19) 0.36672(14) 0.0283(4) Uani 1 1 d . . . N1 N -0.4771(3) -0.9673(3) -0.28537(19) 0.0441(7) Uani 1 1 d . . . C2 C -0.4057(3) -0.8610(3) -0.2171(2) 0.0321(6) Uani 1 1 d . . . C3 C -0.3145(3) -0.7231(3) -0.12944(19) 0.0265(5) Uani 1 1 d . . . C4 C -0.3401(3) -0.6215(3) -0.1200(2) 0.0299(6) Uani 1 1 d . . . H4 H -0.4174 -0.6418 -0.1705 0.036 Uiso 1 1 calc R . . C5 C -0.2521(3) -0.4911(3) -0.0367(2) 0.0286(6) Uani 1 1 d . . . H5 H -0.2697 -0.4222 -0.0307 0.034 Uiso 1 1 calc R . . C6 C -0.1380(2) -0.4588(2) 0.03867(18) 0.0221(5) Uani 1 1 d . . . C7 C -0.1142(3) -0.5628(3) 0.02748(19) 0.0257(5) Uani 1 1 d . . . H7 H -0.0371 -0.5431 0.0778 0.031 Uiso 1 1 calc R . . C8 C -0.2010(3) -0.6926(3) -0.0552(2) 0.0276(6) Uani 1 1 d . . . H8 H -0.1833 -0.7616 -0.0617 0.033 Uiso 1 1 calc R . . C9 C -0.0456(2) -0.3190(3) 0.12621(18) 0.0216(5) Uani 1 1 d . . . C10 C -0.0363(2) -0.2012(2) 0.13823(18) 0.0214(5) Uani 1 1 d . . . H10 H -0.0932 -0.2 0.0874 0.026 Uiso 1 1 calc R . . C11 C 0.0652(2) -0.0808(3) 0.23287(18) 0.0197(5) Uani 1 1 d . . . C12 C 0.1307(2) -0.1151(2) 0.29143(18) 0.0210(5) Uani 1 1 d . . . C13 C 0.2408(2) -0.0041(2) 0.38574(18) 0.0203(5) Uani 1 1 d . . . N14 N 0.2646(2) 0.1186(2) 0.40729(15) 0.0198(4) Uani 1 1 d . . . C15 C 0.3851(2) 0.2233(3) 0.49418(18) 0.0207(5) Uani 1 1 d . . . C16 C 0.4430(2) 0.3629(2) 0.53401(18) 0.0235(5) Uani 1 1 d . . . H16 H 0.3996 0.3961 0.5034 0.028 Uiso 1 1 calc R . . C17 C 0.5653(3) 0.4509(3) 0.61939(19) 0.0267(5) Uani 1 1 d . . . H17 H 0.6064 0.5461 0.6476 0.032 Uiso 1 1 calc R . . C18 C 0.6297(3) 0.4037(3) 0.66506(19) 0.0284(6) Uani 1 1 d . . . H18 H 0.7134 0.4672 0.724 0.034 Uiso 1 1 calc R . . C19 C 0.5743(3) 0.2664(3) 0.62631(18) 0.0247(5) Uani 1 1 d . . . H19 H 0.6188 0.2344 0.6573 0.03 Uiso 1 1 calc R . . C20 C 0.4508(3) 0.1760(2) 0.54008(18) 0.0219(5) Uani 1 1 d . . . N21 N 1.0223(2) 0.4240(3) 0.23510(19) 0.0367(6) Uani 1 1 d . . . C22 C 0.9210(3) 0.3940(3) 0.2309(2) 0.0285(6) Uani 1 1 d . . . C23 C 0.7936(3) 0.3568(3) 0.22593(19) 0.0256(5) Uani 1 1 d . . . C24 C 0.7447(3) 0.2750(3) 0.2602(2) 0.0272(6) Uani 1 1 d . . . H24 H 0.7943 0.2431 0.2863 0.033 Uiso 1 1 calc R . . C25 C 0.6234(3) 0.2405(3) 0.25608(19) 0.0246(5) Uani 1 1 d . . . H25 H 0.5896 0.1833 0.2785 0.03 Uiso 1 1 calc R . . C26 C 0.5494(2) 0.2881(2) 0.21952(18) 0.0216(5) Uani 1 1 d . . . C27 C 0.6000(3) 0.3706(3) 0.1855(2) 0.0314(6) Uani 1 1 d . . . H27 H 0.5516 0.4045 0.1609 0.038 Uiso 1 1 calc R . . C28 C 0.7208(3) 0.4033(3) 0.1874(2) 0.0320(6) Uani 1 1 d . . . H28 H 0.7534 0.4572 0.1624 0.038 Uiso 1 1 calc R . . C29 C 0.4207(2) 0.2485(2) 0.21516(18) 0.0214(5) Uani 1 1 d . . . C30 C 0.3738(2) 0.1978(2) 0.26657(18) 0.0205(5) Uani 1 1 d . . . H30 H 0.4244 0.1848 0.3121 0.025 Uiso 1 1 calc R . . C31 C 0.2437(2) 0.1668(2) 0.24557(18) 0.0196(5) Uani 1 1 d . . . C32 C 0.1934(2) 0.1946(2) 0.17558(18) 0.0197(5) Uani 1 1 d . . . C33 C 0.0587(2) 0.1544(2) 0.14153(17) 0.0198(5) Uani 1 1 d . . . C35 C -0.1353(2) 0.0500(2) 0.13875(18) 0.0225(5) Uani 1 1 d . . . N34 N 0.0005(2) 0.1032(2) 0.18476(15) 0.0206(4) Uani 1 1 d . . . C36 C -0.2251(3) -0.0207(3) 0.1615(2) 0.0299(6) Uani 1 1 d . . . H36 H -0.1954 -0.0316 0.215 0.036 Uiso 1 1 calc R . . C37 C -0.3586(3) -0.0747(3) 0.1042(2) 0.0360(7) Uani 1 1 d . . . H37 H -0.4215 -0.125 0.1176 0.043 Uiso 1 1 calc R . . C38 C -0.4019(3) -0.0558(3) 0.0265(2) 0.0360(7) Uani 1 1 d . . . H38 H -0.4938 -0.0924 -0.0114 0.043 Uiso 1 1 calc R . . C39 C -0.3130(3) 0.0152(3) 0.0041(2) 0.0319(6) Uani 1 1 d . . . H39 H -0.3425 0.0291 -0.0479 0.038 Uiso 1 1 calc R . . C40 C -0.1793(3) 0.0658(3) 0.05965(19) 0.0255(5) Uani 1 1 d . . . C41 C 0.2067(3) 0.5246(3) 0.4801(2) 0.0388(7) Uani 1 1 d . . . H41A H 0.3006 0.574 0.5292 0.058 Uiso 1 1 calc R . . H41B H 0.1596 0.553 0.5126 0.058 Uiso 1 1 calc R . . H41C H 0.1991 0.5448 0.4283 0.058 Uiso 1 1 calc R . . C42 C 0.1465(3) 0.3739(3) 0.43439(19) 0.0285(6) Uani 1 1 d . . . C43 C 0.0507(3) 0.3039(3) 0.4539(2) 0.0422(8) Uani 1 1 d . . . H43 H 0.024 0.355 0.4919 0.051 Uiso 1 1 calc R . . C44 C -0.0096(3) 0.1675(3) 0.4238(2) 0.0378(7) Uani 1 1 d . . . C45 C -0.1050(4) 0.1136(4) 0.4588(3) 0.0684(12) Uani 1 1 d . . . H45A H -0.1963 0.0565 0.4037 0.103 Uiso 1 1 calc R . . H45B H -0.0955 0.19 0.5129 0.103 Uiso 1 1 calc R . . H45C H -0.0847 0.0594 0.4825 0.103 Uiso 1 1 calc R . . C51 C -0.2072(4) -0.2538(4) 0.2711(3) 0.0472(8) Uani 1 1 d . . . H51A H -0.1517 -0.2931 0.2717 0.057 Uiso 1 1 calc R . . H51B H -0.1507 -0.1573 0.2939 0.057 Uiso 1 1 calc R . . Cl1 Cl -0.33984(9) -0.34362(10) 0.14823(7) 0.0544(2) Uani 1 1 d . . . Cl2 Cl -0.26798(13) -0.26331(11) 0.35173(8) 0.0781(3) 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 Ir1 0.01533(5) 0.02078(6) 0.02100(6) 0.01303(4) 0.00937(4) 0.00961(4) S1 0.0212(3) 0.0213(3) 0.0234(3) 0.0131(3) 0.0081(3) 0.0104(3) S2 0.0207(3) 0.0233(3) 0.0233(3) 0.0140(3) 0.0074(3) 0.0113(3) S3 0.0224(3) 0.0277(3) 0.0271(3) 0.0194(3) 0.0148(3) 0.0149(3) S4 0.0243(3) 0.0338(4) 0.0249(3) 0.0184(3) 0.0103(3) 0.0184(3) O1 0.0220(9) 0.0253(9) 0.0253(9) 0.0133(8) 0.0110(8) 0.0135(8) O2 0.0237(10) 0.0331(10) 0.0320(10) 0.0188(9) 0.0180(8) 0.0143(9) N1 0.0518(18) 0.0273(14) 0.0342(15) 0.0160(13) 0.0132(13) 0.0118(14) C2 0.0357(16) 0.0294(15) 0.0305(15) 0.0188(14) 0.0166(13) 0.0141(14) C3 0.0276(14) 0.0246(13) 0.0242(13) 0.0136(11) 0.0147(12) 0.0096(12) C4 0.0238(14) 0.0308(15) 0.0265(14) 0.0133(12) 0.0078(12) 0.0132(13) C5 0.0307(15) 0.0281(14) 0.0280(14) 0.0146(12) 0.0127(12) 0.0187(13) C6 0.0207(12) 0.0235(13) 0.0223(13) 0.0134(11) 0.0122(11) 0.0098(11) C7 0.0262(14) 0.0288(14) 0.0261(14) 0.0179(12) 0.0130(12) 0.0150(12) C8 0.0317(15) 0.0247(13) 0.0303(14) 0.0171(12) 0.0160(12) 0.0157(12) C9 0.0182(12) 0.0274(13) 0.0208(12) 0.0140(11) 0.0107(10) 0.0120(11) C10 0.0177(12) 0.0275(13) 0.0220(12) 0.0152(11) 0.0108(10) 0.0120(11) C11 0.0149(11) 0.0272(13) 0.0229(12) 0.0170(11) 0.0120(10) 0.0109(11) C12 0.0186(12) 0.0204(12) 0.0246(13) 0.0135(11) 0.0109(11) 0.0095(11) C13 0.0178(12) 0.0252(13) 0.0236(12) 0.0161(11) 0.0115(10) 0.0127(11) N14 0.0166(10) 0.0207(10) 0.0204(10) 0.0123(9) 0.0084(9) 0.0079(9) C15 0.0177(12) 0.0255(13) 0.0209(12) 0.0136(11) 0.0114(10) 0.0109(11) C16 0.0220(13) 0.0239(13) 0.0263(13) 0.0160(11) 0.0118(11) 0.0117(11) C17 0.0262(14) 0.0204(13) 0.0242(13) 0.0090(11) 0.0118(11) 0.0083(11) C18 0.0217(13) 0.0279(14) 0.0214(13) 0.0097(11) 0.0066(11) 0.0081(12) C19 0.0234(13) 0.0286(14) 0.0209(13) 0.0139(11) 0.0077(11) 0.0147(12) C20 0.0225(13) 0.0208(12) 0.0226(13) 0.0125(11) 0.0121(11) 0.0104(11) N21 0.0255(13) 0.0396(14) 0.0457(15) 0.0242(13) 0.0188(12) 0.0161(12) C22 0.0278(14) 0.0284(14) 0.0347(15) 0.0191(12) 0.0181(13) 0.0156(12) C23 0.0206(13) 0.0236(13) 0.0274(14) 0.0106(11) 0.0127(11) 0.0103(11) C24 0.0248(14) 0.0294(14) 0.0315(14) 0.0166(12) 0.0145(12) 0.0175(12) C25 0.0236(13) 0.0268(13) 0.0300(14) 0.0185(12) 0.0160(11) 0.0139(12) C26 0.0193(12) 0.0221(12) 0.0225(13) 0.0119(11) 0.0115(10) 0.0096(11) C27 0.0252(14) 0.0345(15) 0.0461(17) 0.0290(14) 0.0190(13) 0.0177(13) C28 0.0257(14) 0.0340(15) 0.0456(17) 0.0278(14) 0.0215(13) 0.0149(13) C29 0.0210(12) 0.0227(12) 0.0253(13) 0.0150(11) 0.0129(11) 0.0126(11) C30 0.0191(12) 0.0215(12) 0.0244(13) 0.0140(11) 0.0112(10) 0.0118(11) C31 0.0204(12) 0.0169(11) 0.0208(12) 0.0098(10) 0.0103(10) 0.0097(10) C32 0.0181(12) 0.0196(12) 0.0223(12) 0.0116(10) 0.0106(10) 0.0101(10) C33 0.0207(12) 0.0202(12) 0.0188(12) 0.0100(10) 0.0090(10) 0.0124(11) C35 0.0190(12) 0.0224(12) 0.0253(13) 0.0114(11) 0.0097(11) 0.0131(11) N34 0.0177(10) 0.0193(10) 0.0221(11) 0.0102(9) 0.0085(9) 0.0096(9) C36 0.0235(14) 0.0284(14) 0.0390(16) 0.0191(13) 0.0153(12) 0.0140(12) C37 0.0219(14) 0.0337(16) 0.0487(18) 0.0205(15) 0.0165(14) 0.0141(13) C38 0.0189(13) 0.0325(15) 0.0398(17) 0.0117(14) 0.0066(13) 0.0135(13) C39 0.0260(14) 0.0325(15) 0.0311(15) 0.0136(13) 0.0074(12) 0.0190(13) C40 0.0222(13) 0.0232(13) 0.0270(14) 0.0104(11) 0.0096(11) 0.0139(12) C41 0.0473(19) 0.0337(16) 0.0381(17) 0.0158(14) 0.0244(15) 0.0252(16) C42 0.0281(14) 0.0314(15) 0.0256(14) 0.0138(12) 0.0113(12) 0.0189(13) C43 0.049(2) 0.0454(19) 0.0453(19) 0.0214(16) 0.0357(17) 0.0308(17) C44 0.0367(17) 0.0444(18) 0.0413(17) 0.0241(15) 0.0284(15) 0.0216(15) C45 0.080(3) 0.059(2) 0.089(3) 0.038(2) 0.074(3) 0.035(2) C51 0.049(2) 0.049(2) 0.062(2) 0.0351(18) 0.0403(19) 0.0279(18) Cl1 0.0482(5) 0.0606(5) 0.0729(6) 0.0470(5) 0.0351(5) 0.0300(5) Cl2 0.0984(9) 0.0713(7) 0.0788(7) 0.0432(6) 0.0693(7) 0.0362(7)