_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3'

_cell_length_a                   28.602(5)
_cell_length_b                   28.602(5)
_cell_length_c                   25.675(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     18190(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'

_refine_ls_number_reflns         9291
_refine_ls_number_parameters     482
_refine_ls_goodness_of_fit_ref   1.158 

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 0.477928(6) 0.014220(6) 0.228684(6) 0.02468(5) Uani 1 1 d . . . 
Cl1 Cl 0.42573(4) 0.04497(4) 0.27710(4) 0.0335(2) Uani 1 1 d . . . 
Cl1S Cl 0.6165(3) 0.2353(4) 0.0598(4) 0.108(3) Uani 0.50 1 d P . . 
Cl2 Cl 0.39840(4) -0.03137(4) 0.17457(4) 0.0320(2) Uani 1 1 d . . . 
Cl2S Cl 0.5956(4) 0.2286(5) 0.0536(4) 0.129(4) Uani 0.50 1 d P A . 
Cl3 Cl 0.49903(5) 0.09083(4) 0.17434(4) 0.0372(2) Uani 1 1 d . . . 
Cl4S Cl 0.5675(8) 0.2659(8) 0.1423(9) 0.115(8) Uiso 0.20 1 d P A 2 
Cl5S Cl 0.5446(4) 0.2506(3) 0.1384(4) 0.094(2) Uani 0.47 1 d P A 2 
Cl6S Cl 0.5358(5) 0.2506(4) 0.1095(4) 0.104(3) Uani 0.33 1 d P A 1 
P1 P 0.55089(4) 0.06069(4) 0.28298(4) 0.0274(2) Uani 1 1 d . . . 
P2 P 0.45223(4) -0.06138(4) 0.27904(4) 0.0272(2) Uani 1 1 d . . . 
P3 P 0.52913(4) -0.00989(4) 0.17806(4) 0.0259(2) Uani 1 1 d . . . 
C1 C 0.59473(17) 0.03063(19) 0.28022(17) 0.0330(9) Uani 1 1 d . . . 
H1A H 0.6195 0.0461 0.2502 0.040 Uiso 1 1 calc R . . 
H1B H 0.6170 0.0406 0.3122 0.040 Uiso 1 1 calc R . . 
C1S C 0.5533(10) 0.2016(10) 0.0895(10) 0.075(6) Uiso 0.33 1 d P A 1 
C2 C 0.56312(18) -0.03152(19) 0.27510(17) 0.0333(9) Uani 1 1 d . . . 
C2S C 0.5806(6) 0.2180(6) 0.1170(6) 0.095(4) Uiso 0.67 1 d P A 2 
C3 C 0.51216(18) -0.05766(19) 0.31011(17) 0.0325(9) Uani 1 1 d . . . 
H3A H 0.5201 -0.0365 0.3427 0.039 Uiso 1 1 calc R . . 
H3B H 0.5038 -0.0946 0.3195 0.039 Uiso 1 1 calc R . . 
C4 C 0.54863(18) -0.05088(17) 0.21738(17) 0.0315(9) Uani 1 1 d . . . 
H4A H 0.5185 -0.0887 0.2173 0.038 Uiso 1 1 calc R . . 
H4B H 0.5802 -0.0503 0.2009 0.038 Uiso 1 1 calc R . . 
C5 C 0.6009(2) -0.0522(2) 0.2943(2) 0.0446(12) Uani 1 1 d . . . 
H5A H 0.6089 -0.0436 0.3313 0.067 Uiso 1 1 calc R . . 
H5B H 0.6346 -0.0347 0.2743 0.067 Uiso 1 1 calc R . . 
H5C H 0.5831 -0.0914 0.2894 0.067 Uiso 1 1 calc R . . 
C6 C 0.59245(18) 0.13269(18) 0.27087(18) 0.0358(10) Uani 1 1 d . . . 
C7 C 0.6477(2) 0.1587(2) 0.2631(2) 0.0475(12) Uani 1 1 d . . . 
H7 H 0.6658 0.1384 0.2620 0.057 Uiso 1 1 calc R . . 
C8 C 0.6768(2) 0.2144(2) 0.2567(3) 0.0672(18) Uani 1 1 d . . . 
H8 H 0.7147 0.2324 0.2507 0.081 Uiso 1 1 calc R . . 
C9 C 0.6502(3) 0.2432(2) 0.2592(3) 0.077(2) Uani 1 1 d . . . 
H9 H 0.6698 0.2813 0.2550 0.092 Uiso 1 1 calc R . . 
C10 C 0.5959(2) 0.2178(2) 0.2676(3) 0.0657(18) Uani 1 1 d . . . 
H10 H 0.5782 0.2384 0.2694 0.079 Uiso 1 1 calc R . . 
C11 C 0.5664(2) 0.1627(2) 0.2735(2) 0.0486(13) Uani 1 1 d . . . 
H11 H 0.5286 0.1453 0.2794 0.058 Uiso 1 1 calc R . . 
C12 C 0.54260(18) 0.06396(19) 0.35414(16) 0.0328(9) Uani 1 1 d . . . 
C13 C 0.59040(19) 0.0878(2) 0.38314(18) 0.0395(10) Uani 1 1 d . . . 
H13 H 0.6241 0.1014 0.3658 0.047 Uiso 1 1 calc R . . 
C14 C 0.5892(2) 0.0917(2) 0.4369(2) 0.0482(13) Uani 1 1 d . . . 
H14 H 0.6219 0.1077 0.4562 0.058 Uiso 1 1 calc R . . 
C15 C 0.5400(2) 0.0722(3) 0.4626(2) 0.0506(13) Uani 1 1 d . . . 
H15 H 0.5390 0.0740 0.4995 0.061 Uiso 1 1 calc R . . 
C16 C 0.4930(2) 0.0502(2) 0.4341(2) 0.0500(13) Uani 1 1 d . . . 
H16 H 0.4594 0.0376 0.4514 0.060 Uiso 1 1 calc R . . 
C17 C 0.49428(19) 0.0462(2) 0.38000(18) 0.0398(11) Uani 1 1 d . . . 
H17 H 0.4616 0.0311 0.3608 0.048 Uiso 1 1 calc R . . 
C18 C 0.40288(18) -0.07326(18) 0.32932(17) 0.0340(9) Uani 1 1 d . . . 
C19 C 0.4091(2) -0.0798(3) 0.3816(2) 0.0532(14) Uani 1 1 d . . . 
H19 H 0.4412 -0.0782 0.3939 0.064 Uiso 1 1 calc R . . 
C20 C 0.3685(3) -0.0888(3) 0.4159(2) 0.0668(19) Uani 1 1 d . . . 
H20 H 0.3728 -0.0930 0.4519 0.080 Uiso 1 1 calc R . . 
C21 C 0.3214(2) -0.0916(2) 0.3986(2) 0.0528(14) Uani 1 1 d . . . 
H21 H 0.2941 -0.0968 0.4228 0.063 Uiso 1 1 calc R . . 
C22 C 0.3142(2) -0.0870(2) 0.3469(2) 0.0438(12) Uani 1 1 d . . . 
H22 H 0.2813 -0.0903 0.3348 0.053 Uiso 1 1 calc R . . 
C23 C 0.35468(19) -0.07755(19) 0.31216(19) 0.0370(10) Uani 1 1 d . . . 
H23 H 0.3497 -0.0739 0.2761 0.044 Uiso 1 1 calc R . . 
C24 C 0.41845(18) -0.13015(18) 0.25154(19) 0.0363(10) Uani 1 1 d . . . 
C25 C 0.4092(2) -0.1726(2) 0.2863(2) 0.0468(12) Uani 1 1 d . . . 
H25 H 0.4222 -0.1645 0.3211 0.056 Uiso 1 1 calc R . . 
C26 C 0.3810(2) -0.2267(2) 0.2694(2) 0.0516(14) Uani 1 1 d . . . 
H26 H 0.3753 -0.2550 0.2925 0.062 Uiso 1 1 calc R . . 
C27 C 0.3617(2) -0.2382(2) 0.2199(3) 0.0536(14) Uani 1 1 d . . . 
H27 H 0.3419 -0.2748 0.2089 0.064 Uiso 1 1 calc R . . 
C28 C 0.3708(2) -0.1969(2) 0.1848(2) 0.0467(12) Uani 1 1 d . . . 
H28 H 0.3578 -0.2055 0.1501 0.056 Uiso 1 1 calc R . . 
C29 C 0.39898(18) -0.14317(19) 0.20112(19) 0.0366(10) Uani 1 1 d . . . 
H29 H 0.4049 -0.1153 0.1774 0.044 Uiso 1 1 calc R . . 
C30 C 0.49682(17) -0.04876(17) 0.11962(16) 0.0303(9) Uani 1 1 d . . . 
C31 C 0.4894(2) -0.10010(18) 0.11051(19) 0.0398(11) Uani 1 1 d . . . 
H31 H 0.5016 -0.1163 0.1353 0.048 Uiso 1 1 calc R . . 
C32 C 0.4642(2) -0.1274(2) 0.0650(2) 0.0482(12) Uani 1 1 d . . . 
H32 H 0.4591 -0.1624 0.0589 0.058 Uiso 1 1 calc R . . 
C33 C 0.4465(2) -0.1043(2) 0.0286(2) 0.0465(12) Uani 1 1 d . . . 
H33 H 0.4288 -0.1234 -0.0022 0.056 Uiso 1 1 calc R . . 
C34 C 0.45467(19) -0.0534(2) 0.03730(19) 0.0400(11) Uani 1 1 d . . . 
H34 H 0.4431 -0.0370 0.0121 0.048 Uiso 1 1 calc R . . 
C35 C 0.47950(19) -0.02565(19) 0.08226(17) 0.0354(10) Uani 1 1 d . . . 
H35 H 0.4848 0.0095 0.0877 0.042 Uiso 1 1 calc R . . 
C36 C 0.59448(17) 0.04131(17) 0.15003(16) 0.0309(9) Uani 1 1 d . . . 
C37 C 0.62641(19) 0.0222(2) 0.12839(19) 0.0393(10) Uani 1 1 d . . . 
H37 H 0.6128 -0.0156 0.1265 0.047 Uiso 1 1 calc R . . 
C38 C 0.6773(2) 0.0571(2) 0.1097(2) 0.0465(12) Uani 1 1 d . . . 
H38 H 0.6991 0.0432 0.0969 0.056 Uiso 1 1 calc R . . 
C39 C 0.6969(2) 0.1120(2) 0.1094(2) 0.0545(15) Uani 1 1 d . . . 
H39 H 0.7318 0.1361 0.0960 0.065 Uiso 1 1 calc R . . 
C40 C 0.6649(2) 0.1313(2) 0.1290(2) 0.0569(15) Uani 1 1 d . . . 
H40 H 0.6776 0.1690 0.1282 0.068 Uiso 1 1 calc R . . 
C41 C 0.6140(2) 0.0963(2) 0.1501(2) 0.0439(11) Uani 1 1 d . . . 
H41 H 0.5930 0.1104 0.1645 0.053 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 
Ir1 0.02574(9) 0.02578(9) 0.02559(8) 0.00005(6) -0.00074(6) 0.01519(7) 
Cl1 0.0338(5) 0.0353(5) 0.0387(6) -0.0058(4) -0.0016(4) 0.0228(5) 
Cl1S 0.068(3) 0.100(4) 0.124(6) 0.023(4) 0.006(3) 0.018(3) 
Cl2 0.0282(5) 0.0346(5) 0.0330(5) -0.0054(4) -0.0067(4) 0.0155(4) 
Cl2S 0.181(10) 0.117(6) 0.071(3) -0.034(3) 0.004(6) 0.060(7) 
Cl3 0.0431(6) 0.0313(5) 0.0392(6) 0.0061(4) -0.0029(5) 0.0200(5) 
Cl5S 0.100(6) 0.077(4) 0.113(6) 0.009(4) 0.033(5) 0.051(4) 
Cl6S 0.124(8) 0.086(5) 0.085(5) -0.012(5) 0.012(6) 0.040(5) 
P1 0.0263(5) 0.0328(6) 0.0267(5) -0.0004(4) -0.0002(4) 0.0174(4) 
P2 0.0274(5) 0.0320(5) 0.0266(5) 0.0046(4) 0.0047(4) 0.0181(5) 
P3 0.0287(5) 0.0251(5) 0.0253(5) 0.0020(4) 0.0021(4) 0.0145(4) 
C1 0.030(2) 0.046(3) 0.028(2) -0.0003(18) -0.0009(17) 0.023(2) 
C2 0.035(2) 0.044(3) 0.033(2) 0.0083(19) 0.0026(18) 0.029(2) 
C3 0.035(2) 0.042(2) 0.029(2) 0.0074(18) 0.0023(17) 0.026(2) 
C4 0.033(2) 0.032(2) 0.035(2) 0.0055(18) 0.0045(18) 0.0200(19) 
C5 0.045(3) 0.063(3) 0.044(3) 0.007(2) 0.002(2) 0.041(3) 
C6 0.029(2) 0.032(2) 0.040(2) -0.0027(19) -0.0037(18) 0.0101(18) 
C7 0.034(3) 0.043(3) 0.063(3) -0.003(2) 0.001(2) 0.018(2) 
C8 0.033(3) 0.045(3) 0.104(5) 0.000(3) 0.005(3) 0.006(2) 
C9 0.050(4) 0.033(3) 0.136(7) 0.004(4) -0.004(4) 0.012(3) 
C10 0.051(3) 0.034(3) 0.110(6) -0.003(3) -0.007(3) 0.020(3) 
C11 0.036(3) 0.038(3) 0.069(4) -0.002(2) -0.003(2) 0.016(2) 
C12 0.039(2) 0.041(2) 0.025(2) -0.0025(17) -0.0003(17) 0.024(2) 
C13 0.032(2) 0.052(3) 0.036(2) -0.003(2) -0.0018(19) 0.022(2) 
C14 0.040(3) 0.070(4) 0.036(3) -0.007(2) -0.010(2) 0.029(3) 
C15 0.047(3) 0.077(4) 0.033(3) -0.006(2) -0.002(2) 0.034(3) 
C16 0.045(3) 0.066(4) 0.037(3) -0.002(2) 0.006(2) 0.027(3) 
C17 0.035(2) 0.051(3) 0.035(2) -0.003(2) -0.0025(19) 0.022(2) 
C18 0.035(2) 0.038(2) 0.032(2) 0.0061(18) 0.0090(18) 0.021(2) 
C19 0.044(3) 0.079(4) 0.043(3) 0.017(3) 0.009(2) 0.035(3) 
C20 0.056(4) 0.108(5) 0.036(3) 0.025(3) 0.017(3) 0.040(4) 
C21 0.047(3) 0.063(4) 0.054(3) 0.015(3) 0.025(3) 0.032(3) 
C22 0.033(2) 0.044(3) 0.057(3) 0.000(2) 0.009(2) 0.021(2) 
C23 0.037(2) 0.036(2) 0.040(2) 0.0015(19) 0.0011(19) 0.020(2) 
C24 0.035(2) 0.029(2) 0.048(3) 0.0042(19) 0.008(2) 0.0183(19) 
C25 0.051(3) 0.039(3) 0.053(3) 0.012(2) 0.007(2) 0.024(2) 
C26 0.049(3) 0.038(3) 0.072(4) 0.019(3) 0.015(3) 0.025(2) 
C27 0.044(3) 0.027(2) 0.087(4) -0.001(3) 0.006(3) 0.016(2) 
C28 0.041(3) 0.036(3) 0.062(3) -0.005(2) 0.004(2) 0.018(2) 
C29 0.032(2) 0.033(2) 0.046(3) 0.0021(19) 0.0061(19) 0.0169(19) 
C30 0.032(2) 0.030(2) 0.029(2) -0.0003(17) 0.0066(17) 0.0152(18) 
C31 0.051(3) 0.032(2) 0.039(3) -0.0002(19) 0.001(2) 0.023(2) 
C32 0.057(3) 0.034(3) 0.050(3) -0.010(2) 0.003(2) 0.020(2) 
C33 0.044(3) 0.050(3) 0.041(3) -0.011(2) 0.001(2) 0.020(2) 
C34 0.039(3) 0.049(3) 0.034(2) 0.000(2) 0.0012(19) 0.024(2) 
C35 0.040(2) 0.035(2) 0.034(2) -0.0008(18) 0.0023(19) 0.020(2) 
C36 0.033(2) 0.033(2) 0.026(2) 0.0007(17) 0.0011(17) 0.0156(19) 
C37 0.037(2) 0.036(2) 0.044(3) 0.002(2) 0.010(2) 0.018(2) 
C38 0.041(3) 0.054(3) 0.043(3) 0.001(2) 0.010(2) 0.023(2) 
C39 0.049(3) 0.045(3) 0.043(3) -0.004(2) 0.020(2) 0.003(2) 
C40 0.060(4) 0.031(3) 0.062(4) 0.002(2) 0.020(3) 0.010(2) 
C41 0.048(3) 0.035(2) 0.045(3) 0.004(2) 0.012(2) 0.018(2)