 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
Martin Smith 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C43 H43 Cl Ir N2 O P'  
_chemical_formula_sum 
 'C43 H43 Cl Ir N2 O P' 
_chemical_formula_weight          862.41 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ir'  'Ir'  -1.4442   7.9887 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    p-1 
_symmetry_space_group_name_hall   '-P 1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.778(5) 
_cell_length_b                    18.378(5) 
_cell_length_c                    22.542(5) 
_cell_angle_alpha                 75.970(5) 
_cell_angle_beta                  78.762(5) 
_cell_angle_gamma                 74.836(5) 
_cell_volume                      3756(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     24553 
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       26.73
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.525 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1728 
_exptl_absorpt_coefficient_mu     3.704 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7083 
_exptl_absorpt_correction_T_max   0.8660 
_exptl_absorpt_process_details    'SORTAV(R.H.Blessing, 1995, 1997)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             18261 
_diffrn_reflns_av_R_equivalents   0.0261 
_diffrn_reflns_av_sigmaI/netI     0.0552 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.92 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              12262 
_reflns_number_gt                 9273 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'PLATON (Watkin, Pearce 1995)'
_computing_publication_material   SHELXL-97

 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0442P)²+13.8120P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          12262 
_refine_ls_number_parameters      887 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0659 
_refine_ls_R_factor_gt            0.0461 
_refine_ls_wR_factor_ref          0.1081 
_refine_ls_wR_factor_gt           0.1020 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.003 
_refine_ls_shift/su_mean          0.000 
 
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 0.63635(3) 0.296278(14) 0.421609(12) 0.02422(9) Uani 1 1 d . . . 
Cl1 Cl 0.85922(17) 0.32839(9) 0.38072(8) 0.0288(4) Uani 1 1 d . . . 
P1 P 0.76201(16) 0.17259(9) 0.45637(8) 0.0212(4) Uani 1 1 d . . . 
O1 O 0.3595(4) 0.3839(3) 0.7099(2) 0.0332(12) Uani 1 1 d . . . 
H1 H 0.4445 0.3889 0.7008 0.050 Uiso 1 1 calc R . . 
N1 N 0.6190(5) 0.3554(3) 0.6627(2) 0.0251(13) Uani 1 1 d . . . 
N2 N 0.7869(5) 0.3476(3) 0.5433(2) 0.0249(13) Uani 1 1 d . . . 
H2 H 0.7644 0.3776 0.5081 0.030 Uiso 1 1 calc R . . 
C1 C 0.9391(8) 0.4924(4) 0.7123(3) 0.0367(18) Uani 1 1 d . . . 
H1A H 0.8695 0.4893 0.7500 0.055 Uiso 1 1 calc R . . 
H1B H 0.9353 0.5465 0.6927 0.055 Uiso 1 1 calc R . . 
H1C H 1.0354 0.4676 0.7227 0.055 Uiso 1 1 calc R . . 
C2 C 1.1095(7) 0.4874(4) 0.5907(3) 0.0289(16) Uani 1 1 d . . . 
H2A H 1.1844 0.4593 0.6164 0.043 Uiso 1 1 calc R . . 
H2B H 1.0789 0.5409 0.5961 0.043 Uiso 1 1 calc R . . 
H2C H 1.1472 0.4864 0.5472 0.043 Uiso 1 1 calc R . . 
C3 C 0.7483(6) 0.3813(3) 0.6447(3) 0.0243(15) Uani 1 1 d . . . 
C4 C 0.7872(7) 0.4177(4) 0.6846(3) 0.0258(15) Uani 1 1 d . . . 
H4 H 0.7321 0.4189 0.7242 0.031 Uiso 1 1 calc R . . 
C5 C 0.9036(7) 0.4520(4) 0.6684(3) 0.0255(15) Uani 1 1 d . . . 
C6 C 0.9838(6) 0.4500(3) 0.6096(3) 0.0227(15) Uani 1 1 d . . . 
C7 C 0.9452(7) 0.4141(4) 0.5710(3) 0.0269(16) Uani 1 1 d . . . 
H7 H 1.0004 0.4133 0.5314 0.032 Uiso 1 1 calc R . . 
C8 C 0.8290(6) 0.3785(3) 0.5864(3) 0.0203(14) Uani 1 1 d . . . 
C9 C 0.7799(6) 0.2664(3) 0.5556(3) 0.0203(14) Uani 1 1 d . . . 
H9 H 0.7010 0.2627 0.5349 0.024 Uiso 1 1 calc R . . 
C10 C 0.7422(6) 0.2385(4) 0.6248(3) 0.0243(15) Uani 1 1 d . . . 
H10A H 0.7256 0.1859 0.6328 0.029 Uiso 1 1 calc R . . 
H10B H 0.8237 0.2362 0.6459 0.029 Uiso 1 1 calc R . . 
C11 C 0.6091(6) 0.2917(4) 0.6513(3) 0.0230(15) Uani 1 1 d . . . 
C12 C 0.4708(6) 0.2715(4) 0.6651(3) 0.0215(14) Uani 1 1 d . . . 
C13 C 0.4468(7) 0.2061(4) 0.6508(3) 0.0273(16) Uani 1 1 d . . . 
H13 H 0.5257 0.1720 0.6328 0.033 Uiso 1 1 calc R . . 
C14 C 0.3153(7) 0.1893(4) 0.6617(3) 0.0276(16) Uani 1 1 d . . . 
H14 H 0.3030 0.1453 0.6501 0.033 Uiso 1 1 calc R . . 
C15 C 0.1994(7) 0.2371(4) 0.6897(3) 0.0275(16) Uani 1 1 d . . . 
H15 H 0.1078 0.2251 0.6985 0.033 Uiso 1 1 calc R . . 
C16 C 0.2174(7) 0.3011(4) 0.7047(3) 0.0305(17) Uani 1 1 d . . . 
H16 H 0.1370 0.3341 0.7232 0.037 Uiso 1 1 calc R . . 
C17 C 0.3498(7) 0.3194(4) 0.6938(3) 0.0281(16) Uani 1 1 d . . . 
C18 C 0.9191(6) 0.2174(3) 0.5288(3) 0.0228(15) Uani 1 1 d . . . 
C19 C 1.0460(6) 0.2182(4) 0.5466(3) 0.0236(15) Uani 1 1 d . . . 
H19 H 1.0432 0.2465 0.5770 0.028 Uiso 1 1 calc R . . 
C20 C 1.1759(7) 0.1794(4) 0.5217(3) 0.0267(16) Uani 1 1 d . . . 
H20 H 1.2614 0.1806 0.5351 0.032 Uiso 1 1 calc R . . 
C21 C 1.1815(7) 0.1381(4) 0.4766(3) 0.0287(16) Uani 1 1 d . . . 
H21 H 1.2711 0.1121 0.4583 0.034 Uiso 1 1 calc R . . 
C22 C 1.0558(6) 0.1355(4) 0.4587(3) 0.0226(14) Uani 1 1 d . . . 
H22 H 1.0594 0.1065 0.4286 0.027 Uiso 1 1 calc R . . 
C23 C 0.9252(6) 0.1744(3) 0.4840(3) 0.0206(14) Uani 1 1 d . . . 
C24 C 0.6870(7) 0.1049(4) 0.5200(3) 0.0256(15) Uani 1 1 d . . . 
C25 C 0.5550(7) 0.0892(4) 0.5188(3) 0.0301(16) Uani 1 1 d . . . 
H25 H 0.5048 0.1139 0.4846 0.036 Uiso 1 1 calc R . . 
C26 C 0.4967(7) 0.0384(4) 0.5666(4) 0.0350(18) Uani 1 1 d . . . 
H26 H 0.4071 0.0284 0.5650 0.042 Uiso 1 1 calc R . . 
C27 C 0.5687(7) 0.0016(4) 0.6173(3) 0.0320(17) Uani 1 1 d . . . 
H27 H 0.5279 -0.0326 0.6505 0.038 Uiso 1 1 calc R . . 
C28 C 0.7006(7) 0.0157(4) 0.6183(3) 0.0303(16) Uani 1 1 d . . . 
H28 H 0.7512 -0.0096 0.6522 0.036 Uiso 1 1 calc R . . 
C29 C 0.7593(7) 0.0662(4) 0.5703(3) 0.0262(15) Uani 1 1 d . . . 
H29 H 0.8502 0.0748 0.5716 0.031 Uiso 1 1 calc R . . 
C30 C 0.8201(6) 0.1165(4) 0.3958(3) 0.0240(15) Uani 1 1 d . . . 
C31 C 0.8577(6) 0.0366(4) 0.4085(3) 0.0253(15) Uani 1 1 d . . . 
H31 H 0.8527 0.0092 0.4501 0.030 Uiso 1 1 calc R . . 
C32 C 0.9027(7) -0.0034(4) 0.3606(3) 0.0320(17) Uani 1 1 d . . . 
H32 H 0.9267 -0.0581 0.3696 0.038 Uiso 1 1 calc R . . 
C33 C 0.9125(8) 0.0354(4) 0.3008(4) 0.044(2) Uani 1 1 d . . . 
H33 H 0.9469 0.0077 0.2683 0.053 Uiso 1 1 calc R . . 
C34 C 0.8729(10) 0.1146(4) 0.2869(4) 0.056(2) Uani 1 1 d . . . 
H34 H 0.8777 0.1412 0.2450 0.068 Uiso 1 1 calc R . . 
C35 C 0.8261(8) 0.1557(4) 0.3341(3) 0.042(2) Uani 1 1 d . . . 
H35 H 0.7982 0.2103 0.3246 0.050 Uiso 1 1 calc R . . 
C36 C 0.5403(8) 0.4179(4) 0.4214(4) 0.047(2) Uani 1 1 d . . . 
H36 H 0.6314 0.4229 0.4266 0.057 Uiso 1 1 calc R . . 
C37 C 0.5286(8) 0.4045(4) 0.3659(5) 0.048(2) Uani 1 1 d . . . 
H37 H 0.6098 0.4016 0.3348 0.058 Uiso 1 1 calc R . . 
C38 C 0.3902(13) 0.3942(6) 0.3523(7) 0.131(7) Uani 1 1 d . . . 
H38A H 0.3120 0.4352 0.3668 0.157 Uiso 1 1 calc R . . 
H38B H 0.3953 0.4035 0.3069 0.157 Uiso 1 1 calc R . . 
C39 C 0.3506(8) 0.3248(5) 0.3768(4) 0.051(2) Uani 1 1 d . . . 
H39A H 0.3565 0.2989 0.3423 0.061 Uiso 1 1 calc R . . 
H39B H 0.2491 0.3358 0.3957 0.061 Uiso 1 1 calc R . . 
C40 C 0.4381(6) 0.2682(4) 0.4252(3) 0.0318(17) Uani 1 1 d . . . 
H40 H 0.4903 0.2198 0.4161 0.038 Uiso 1 1 calc R . . 
C41 C 0.4450(6) 0.2842(4) 0.4817(3) 0.0289(16) Uani 1 1 d . . . 
H41 H 0.5037 0.2468 0.5088 0.035 Uiso 1 1 calc R . . 
C42 C 0.3640(8) 0.3579(4) 0.5019(4) 0.042(2) Uani 1 1 d . . . 
H42A H 0.2654 0.3694 0.4919 0.051 Uiso 1 1 calc R . . 
H42B H 0.3572 0.3489 0.5474 0.051 Uiso 1 1 calc R . . 
C43 C 0.4223(11) 0.4258(6) 0.4755(7) 0.109(5) Uani 1 1 d . . . 
H43A H 0.4598 0.4390 0.5083 0.130 Uiso 1 1 calc R . . 
H43B H 0.3433 0.4693 0.4619 0.130 Uiso 1 1 calc R . . 
Ir2 Ir 0.87478(3) 0.203284(14) 1.080217(12) 0.02405(9) Uani 1 1 d . . . 
Cl2 Cl 1.08935(17) 0.17067(9) 1.12361(8) 0.0308(4) Uani 1 1 d . . . 
P2 P 0.91204(16) 0.32711(9) 1.04582(8) 0.0203(4) Uani 1 1 d . . . 
O2 O 0.9456(5) 0.1162(3) 0.7888(2) 0.0349(12) Uani 1 1 d . . . 
H2D H 1.0274 0.1114 0.7978 0.052 Uiso 1 1 calc R . . 
N3 N 1.1335(5) 0.1448(3) 0.8373(2) 0.0235(12) Uani 1 1 d . . . 
N4 N 1.1835(5) 0.1514(3) 0.9575(2) 0.0251(13) Uani 1 1 d . . . 
H4A H 1.1572 0.1210 0.9922 0.030 Uiso 1 1 calc R . . 
C44 C 1.6323(7) 0.0080(4) 0.7898(3) 0.0334(17) Uani 1 1 d . . . 
H44A H 1.7165 0.0301 0.7826 0.050 Uiso 1 1 calc R . . 
H44B H 1.5971 0.0149 0.7505 0.050 Uiso 1 1 calc R . . 
H44C H 1.6584 -0.0470 0.8080 0.050 Uiso 1 1 calc R . . 
C45 C 1.6857(7) 0.0138(4) 0.9120(3) 0.0330(17) Uani 1 1 d . . . 
H45A H 1.7135 -0.0403 0.9082 0.049 Uiso 1 1 calc R . . 
H45B H 1.6816 0.0168 0.9551 0.049 Uiso 1 1 calc R . . 
H45C H 1.7563 0.0414 0.8859 0.049 Uiso 1 1 calc R . . 
C46 C 1.2700(6) 0.1183(3) 0.8563(3) 0.0221(15) Uani 1 1 d . . . 
C47 C 1.3825(6) 0.0826(4) 0.8165(3) 0.0257(15) Uani 1 1 d . . . 
H47 H 1.3661 0.0820 0.7765 0.031 Uiso 1 1 calc R . . 
C48 C 1.5160(7) 0.0483(4) 0.8337(3) 0.0274(16) Uani 1 1 d . . . 
C49 C 1.5415(7) 0.0496(4) 0.8919(3) 0.0257(15) Uani 1 1 d . . . 
C50 C 1.4308(6) 0.0860(3) 0.9312(3) 0.0232(15) Uani 1 1 d . . . 
H50 H 1.4488 0.0870 0.9709 0.028 Uiso 1 1 calc R . . 
C51 C 1.2948(6) 0.1210(3) 0.9150(3) 0.0223(15) Uani 1 1 d . . . 
C52 C 1.1087(6) 0.2336(3) 0.9454(3) 0.0231(15) Uani 1 1 d . . . 
H52 H 1.0074 0.2377 0.9659 0.028 Uiso 1 1 calc R . . 
C53 C 1.1069(7) 0.2610(4) 0.8761(3) 0.0238(15) Uani 1 1 d . . . 
H53A H 1.0457 0.3136 0.8679 0.029 Uiso 1 1 calc R . . 
H53B H 1.2052 0.2634 0.8554 0.029 Uiso 1 1 calc R . . 
C54 C 1.0512(7) 0.2081(4) 0.8494(3) 0.0242(15) Uani 1 1 d . . . 
C55 C 0.9047(7) 0.2276(4) 0.8341(3) 0.0241(15) Uani 1 1 d . . . 
C56 C 0.8038(7) 0.2931(4) 0.8493(3) 0.0273(16) Uani 1 1 d . . . 
H56 H 0.8327 0.3270 0.8677 0.033 Uiso 1 1 calc R . . 
C57 C 0.6646(7) 0.3090(4) 0.8383(3) 0.0280(16) Uani 1 1 d . . . 
H57 H 0.5980 0.3528 0.8500 0.034 Uiso 1 1 calc R . . 
C58 C 0.6217(7) 0.2618(4) 0.8105(3) 0.0311(17) Uani 1 1 d . . . 
H58 H 0.5260 0.2735 0.8020 0.037 Uiso 1 1 calc R . . 
C59 C 0.7178(7) 0.1974(4) 0.7949(3) 0.0313(17) Uani 1 1 d . . . 
H59 H 0.6872 0.1642 0.7765 0.038 Uiso 1 1 calc R . . 
C60 C 0.8571(7) 0.1805(4) 0.8056(3) 0.0266(15) Uani 1 1 d . . . 
C61 C 1.1757(6) 0.2814(3) 0.9722(3) 0.0225(15) Uani 1 1 d . . . 
C62 C 1.3199(6) 0.2807(4) 0.9535(3) 0.0229(15) Uani 1 1 d . . . 
H62 H 1.3710 0.2527 0.9227 0.027 Uiso 1 1 calc R . . 
C63 C 1.3917(6) 0.3191(4) 0.9780(3) 0.0229(15) Uani 1 1 d . . . 
H63 H 1.4909 0.3166 0.9647 0.028 Uiso 1 1 calc R . . 
C64 C 1.3175(7) 0.3616(4) 1.0224(3) 0.0269(16) Uani 1 1 d . . . 
H64 H 1.3650 0.3890 1.0395 0.032 Uiso 1 1 calc R . . 
C65 C 1.1746(6) 0.3633(4) 1.0412(3) 0.0261(16) Uani 1 1 d . . . 
H65 H 1.1244 0.3923 1.0716 0.031 Uiso 1 1 calc R . . 
C66 C 1.1001(6) 0.3243(3) 1.0175(3) 0.0191(14) Uani 1 1 d . . . 
C67 C 0.8258(6) 0.3938(3) 0.9820(3) 0.0209(14) Uani 1 1 d . . . 
C68 C 0.6778(6) 0.4089(3) 0.9840(3) 0.0239(15) Uani 1 1 d . . . 
H68 H 0.6213 0.3852 1.0188 0.029 Uiso 1 1 calc R . . 
C69 C 0.6127(7) 0.4584(4) 0.9351(3) 0.0319(17) Uani 1 1 d . . . 
H69 H 0.5119 0.4680 0.9365 0.038 Uiso 1 1 calc R . . 
C70 C 0.6925(7) 0.4934(4) 0.8848(3) 0.0294(16) Uani 1 1 d . . . 
H70 H 0.6476 0.5259 0.8510 0.035 Uiso 1 1 calc R . . 
C71 C 0.8381(7) 0.4814(4) 0.8834(3) 0.0274(16) Uani 1 1 d . . . 
H71 H 0.8931 0.5072 0.8492 0.033 Uiso 1 1 calc R . . 
C72 C 0.9048(7) 0.4318(3) 0.9315(3) 0.0225(14) Uani 1 1 d . . . 
H72 H 1.0053 0.4237 0.9301 0.027 Uiso 1 1 calc R . . 
C73 C 0.8644(6) 0.3840(4) 1.1060(3) 0.0249(15) Uani 1 1 d . . . 
C74 C 0.8036(6) 0.4627(4) 1.0938(3) 0.0283(16) Uani 1 1 d . . . 
H74 H 0.7895 0.4884 1.0527 0.034 Uiso 1 1 calc R . . 
C75 C 0.7633(7) 0.5040(4) 1.1409(3) 0.0300(17) Uani 1 1 d . . . 
H75 H 0.7177 0.5571 1.1323 0.036 Uiso 1 1 calc R . . 
C76 C 0.7892(7) 0.4682(4) 1.1999(3) 0.0335(17) Uani 1 1 d . . . 
H76 H 0.7630 0.4967 1.2320 0.040 Uiso 1 1 calc R . . 
C77 C 0.8537(8) 0.3903(4) 1.2128(3) 0.0397(19) Uani 1 1 d . . . 
H77 H 0.8730 0.3654 1.2534 0.048 Uiso 1 1 calc R . . 
C78 C 0.8900(7) 0.3492(4) 1.1655(3) 0.0328(17) Uani 1 1 d . . . 
H78 H 0.9333 0.2959 1.1745 0.039 Uiso 1 1 calc R . . 
C79 C 0.8947(10) 0.0813(4) 1.0796(5) 0.052(2) Uani 1 1 d . . . 
H79 H 0.9955 0.0763 1.0723 0.062 Uiso 1 1 calc R . . 
C80 C 0.8239(8) 0.0947(4) 1.1364(5) 0.049(2) Uani 1 1 d . . . 
H80 H 0.8793 0.0974 1.1657 0.059 Uiso 1 1 calc R . . 
C81 C 0.6673(10) 0.1051(6) 1.1547(6) 0.103(5) Uani 1 1 d . . . 
H81A H 0.6399 0.0586 1.1506 0.123 Uiso 1 1 calc R . . 
H81B H 0.6457 0.1078 1.1990 0.123 Uiso 1 1 calc R . . 
C82 C 0.5773(8) 0.1717(4) 1.1211(4) 0.046(2) Uani 1 1 d . . . 
H82A H 0.5098 0.1996 1.1513 0.055 Uiso 1 1 calc R . . 
H82B H 0.5198 0.1535 1.0985 0.055 Uiso 1 1 calc R . . 
C83 C 0.6536(6) 0.2269(4) 1.0763(3) 0.0276(16) Uani 1 1 d . . . 
H83 H 0.6515 0.2736 1.0878 0.033 Uiso 1 1 calc R . . 
C84 C 0.7280(6) 0.2155(4) 1.0186(3) 0.0238(15) Uani 1 1 d . . . 
H84 H 0.7701 0.2554 0.9928 0.029 Uiso 1 1 calc R . . 
C85 C 0.7448(8) 0.1430(4) 0.9951(3) 0.0387(19) Uani 1 1 d . . . 
H85A H 0.6481 0.1356 0.9952 0.046 Uiso 1 1 calc R . . 
H85B H 0.7914 0.1510 0.9517 0.046 Uiso 1 1 calc R . . 
C86 C 0.8241(14) 0.0742(6) 1.0281(6) 0.112(5) Uani 1 1 d . . . 
H86A H 0.8994 0.0497 0.9981 0.134 Uiso 1 1 calc R . . 
H86B H 0.7590 0.0387 1.0458 0.134 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ir1 C41 2.113(6) . ? 
Ir1 C40 2.115(6) . ? 
Ir1 C36 2.186(7) . ? 
Ir1 C37 2.203(7) . ? 
Ir1 P1 2.3112(17) . ? 
Ir1 Cl1 2.3607(19) . ? 
P1 C30 1.823(6) . ? 
P1 C24 1.829(7) . ? 
P1 C23 1.833(6) . ? 
O1 C17 1.351(8) . ? 
N1 C11 1.289(8) . ? 
N1 C3 1.417(8) . ? 
N2 C8 1.408(8) . ? 
N2 C9 1.468(8) . ? 
C1 C5 1.508(10) . ? 
C2 C6 1.504(9) . ? 
C3 C8 1.399(9) . ? 
C3 C4 1.401(9) . ? 
C4 C5 1.388(9) . ? 
C5 C6 1.406(9) . ? 
C6 C7 1.367(9) . ? 
C7 C8 1.403(9) . ? 
C9 C10 1.523(9) . ? 
C9 C18 1.526(8) . ? 
C10 C11 1.523(8) . ? 
C11 C12 1.452(9) . ? 
C12 C13 1.402(9) . ? 
C12 C17 1.424(8) . ? 
C13 C14 1.363(9) . ? 
C14 C15 1.386(9) . ? 
C15 C16 1.362(9) . ? 
C16 C17 1.383(9) . ? 
C18 C19 1.380(9) . ? 
C18 C23 1.409(9) . ? 
C19 C20 1.370(8) . ? 
C20 C21 1.393(9) . ? 
C21 C22 1.382(9) . ? 
C22 C23 1.381(8) . ? 
C24 C29 1.396(9) . ? 
C24 C25 1.399(9) . ? 
C25 C26 1.382(10) . ? 
C26 C27 1.395(10) . ? 
C27 C28 1.386(9) . ? 
C28 C29 1.383(9) . ? 
C30 C31 1.388(9) . ? 
C30 C35 1.400(10) . ? 
C31 C32 1.391(9) . ? 
C32 C33 1.362(10) . ? 
C33 C34 1.378(10) . ? 
C34 C35 1.390(11) . ? 
C36 C37 1.364(12) . ? 
C36 C43 1.513(12) . ? 
C37 C38 1.512(12) . ? 
C38 C39 1.385(12) . ? 
C39 C40 1.533(10) . ? 
C40 C41 1.392(10) . ? 
C41 C42 1.505(9) . ? 
C42 C43 1.454(12) . ? 
Ir2 C83 2.107(6) . ? 
Ir2 C84 2.121(6) . ? 
Ir2 C79 2.201(7) . ? 
Ir2 C80 2.209(7) . ? 
Ir2 P2 2.3197(18) . ? 
Ir2 Cl2 2.3613(19) . ? 
P2 C66 1.817(6) . ? 
P2 C73 1.826(7) . ? 
P2 C67 1.833(6) . ? 
O2 C60 1.357(8) . ? 
N3 C54 1.287(8) . ? 
N3 C46 1.409(8) . ? 
N4 C51 1.396(8) . ? 
N4 C52 1.480(7) . ? 
C44 C48 1.515(9) . ? 
C45 C49 1.499(9) . ? 
C46 C47 1.403(9) . ? 
C46 C51 1.404(9) . ? 
C47 C48 1.379(9) . ? 
C48 C49 1.389(9) . ? 
C49 C50 1.392(9) . ? 
C50 C51 1.395(8) . ? 
C52 C61 1.510(9) . ? 
C52 C53 1.522(9) . ? 
C53 C54 1.515(9) . ? 
C54 C55 1.471(9) . ? 
C55 C60 1.404(9) . ? 
C55 C56 1.410(9) . ? 
C56 C57 1.374(9) . ? 
C57 C58 1.371(9) . ? 
C58 C59 1.379(9) . ? 
C59 C60 1.371(9) . ? 
C61 C62 1.389(8) . ? 
C61 C66 1.415(9) . ? 
C62 C63 1.375(9) . ? 
C63 C64 1.393(9) . ? 
C64 C65 1.373(9) . ? 
C65 C66 1.393(9) . ? 
C67 C72 1.391(9) . ? 
C67 C68 1.394(8) . ? 
C68 C69 1.390(9) . ? 
C69 C70 1.368(10) . ? 
C70 C71 1.378(9) . ? 
C71 C72 1.385(9) . ? 
C73 C78 1.380(9) . ? 
C73 C74 1.393(9) . ? 
C74 C75 1.391(9) . ? 
C75 C76 1.374(10) . ? 
C76 C77 1.388(10) . ? 
C77 C78 1.391(10) . ? 
C79 C80 1.376(12) . ? 
C79 C86 1.510(12) . ? 
C80 C81 1.480(12) . ? 
C81 C82 1.447(11) . ? 
C82 C83 1.488(9) . ? 
C83 C84 1.395(9) . ? 
C84 C85 1.509(9) . ? 
C85 C86 1.417(11) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C41 Ir1 C40 38.4(3) . . ? 
C41 Ir1 C36 81.2(3) . . ? 
C40 Ir1 C36 93.8(3) . . ? 
C41 Ir1 C37 92.2(3) . . ? 
C40 Ir1 C37 81.3(3) . . ? 
C36 Ir1 C37 36.2(3) . . ? 
C41 Ir1 P1 95.21(18) . . ? 
C40 Ir1 P1 96.81(19) . . ? 
C36 Ir1 P1 157.9(3) . . ? 
C37 Ir1 P1 165.4(3) . . ? 
C41 Ir1 Cl1 161.0(2) . . ? 
C40 Ir1 Cl1 159.9(2) . . ? 
C36 Ir1 Cl1 89.2(2) . . ? 
C37 Ir1 Cl1 89.6(2) . . ? 
P1 Ir1 Cl1 87.48(6) . . ? 
C30 P1 C24 101.6(3) . . ? 
C30 P1 C23 106.1(3) . . ? 
C24 P1 C23 101.4(3) . . ? 
C30 P1 Ir1 112.6(2) . . ? 
C24 P1 Ir1 122.8(2) . . ? 
C23 P1 Ir1 110.6(2) . . ? 
C11 N1 C3 121.1(5) . . ? 
C8 N2 C9 121.5(5) . . ? 
C8 C3 C4 119.6(6) . . ? 
C8 C3 N1 122.2(6) . . ? 
C4 C3 N1 118.0(6) . . ? 
C5 C4 C3 122.3(6) . . ? 
C4 C5 C6 118.2(6) . . ? 
C4 C5 C1 120.4(6) . . ? 
C6 C5 C1 121.4(6) . . ? 
C7 C6 C5 119.1(6) . . ? 
C7 C6 C2 121.6(6) . . ? 
C5 C6 C2 119.2(6) . . ? 
C6 C7 C8 123.8(6) . . ? 
C3 C8 C7 117.0(6) . . ? 
C3 C8 N2 121.2(6) . . ? 
C7 C8 N2 121.6(6) . . ? 
N2 C9 C10 109.2(5) . . ? 
N2 C9 C18 111.0(5) . . ? 
C10 C9 C18 112.5(5) . . ? 
C11 C10 C9 111.4(5) . . ? 
N1 C11 C12 119.0(5) . . ? 
N1 C11 C10 119.7(6) . . ? 
C12 C11 C10 121.3(6) . . ? 
C13 C12 C17 116.2(6) . . ? 
C13 C12 C11 123.4(6) . . ? 
C17 C12 C11 120.3(6) . . ? 
C14 C13 C12 122.9(6) . . ? 
C13 C14 C15 119.5(7) . . ? 
C16 C15 C14 119.8(6) . . ? 
C15 C16 C17 121.6(6) . . ? 
O1 C17 C16 118.3(6) . . ? 
O1 C17 C12 121.8(6) . . ? 
C16 C17 C12 119.9(6) . . ? 
C19 C18 C23 118.2(5) . . ? 
C19 C18 C9 118.9(6) . . ? 
C23 C18 C9 122.8(5) . . ? 
C20 C19 C18 122.1(6) . . ? 
C19 C20 C21 119.5(6) . . ? 
C22 C21 C20 119.5(6) . . ? 
C23 C22 C21 120.9(6) . . ? 
C22 C23 C18 119.8(6) . . ? 
C22 C23 P1 119.2(5) . . ? 
C18 C23 P1 120.9(4) . . ? 
C29 C24 C25 117.9(6) . . ? 
C29 C24 P1 121.7(5) . . ? 
C25 C24 P1 120.3(5) . . ? 
C26 C25 C24 121.0(7) . . ? 
C25 C26 C27 120.4(6) . . ? 
C28 C27 C26 118.9(6) . . ? 
C29 C28 C27 120.6(6) . . ? 
C28 C29 C24 121.1(6) . . ? 
C31 C30 C35 118.9(6) . . ? 
C31 C30 P1 122.6(5) . . ? 
C35 C30 P1 118.5(5) . . ? 
C30 C31 C32 120.3(6) . . ? 
C33 C32 C31 120.3(7) . . ? 
C32 C33 C34 120.6(7) . . ? 
C33 C34 C35 120.0(7) . . ? 
C34 C35 C30 119.9(7) . . ? 
C37 C36 C43 126.3(9) . . ? 
C37 C36 Ir1 72.6(4) . . ? 
C43 C36 Ir1 109.9(6) . . ? 
C36 C37 C38 121.9(10) . . ? 
C36 C37 Ir1 71.2(4) . . ? 
C38 C37 Ir1 109.0(5) . . ? 
C39 C38 C37 119.0(7) . . ? 
C38 C39 C40 116.5(7) . . ? 
C41 C40 C39 123.3(7) . . ? 
C41 C40 Ir1 70.7(4) . . ? 
C39 C40 Ir1 111.3(5) . . ? 
C40 C41 C42 123.2(6) . . ? 
C40 C41 Ir1 70.8(4) . . ? 
C42 C41 Ir1 112.7(5) . . ? 
C43 C42 C41 117.0(7) . . ? 
C42 C43 C36 115.3(7) . . ? 
C83 Ir2 C84 38.5(2) . . ? 
C83 Ir2 C79 90.7(3) . . ? 
C84 Ir2 C79 80.2(3) . . ? 
C83 Ir2 C80 79.8(3) . . ? 
C84 Ir2 C80 93.1(3) . . ? 
C79 Ir2 C80 36.4(3) . . ? 
C83 Ir2 P2 99.28(19) . . ? 
C84 Ir2 P2 95.32(18) . . ? 
C79 Ir2 P2 157.9(3) . . ? 
C80 Ir2 P2 165.1(3) . . ? 
C83 Ir2 Cl2 158.87(19) . . ? 
C84 Ir2 Cl2 161.29(18) . . ? 
C79 Ir2 Cl2 90.2(2) . . ? 
C80 Ir2 Cl2 88.5(2) . . ? 
P2 Ir2 Cl2 87.51(6) . . ? 
C66 P2 C73 105.8(3) . . ? 
C66 P2 C67 101.7(3) . . ? 
C73 P2 C67 102.3(3) . . ? 
C66 P2 Ir2 110.5(2) . . ? 
C73 P2 Ir2 113.6(2) . . ? 
C67 P2 Ir2 121.3(2) . . ? 
C54 N3 C46 120.6(5) . . ? 
C51 N4 C52 121.4(5) . . ? 
C47 C46 C51 119.2(6) . . ? 
C47 C46 N3 118.0(6) . . ? 
C51 C46 N3 122.6(5) . . ? 
C48 C47 C46 122.1(6) . . ? 
C47 C48 C49 119.4(6) . . ? 
C47 C48 C44 120.0(6) . . ? 
C49 C48 C44 120.6(6) . . ? 
C48 C49 C50 118.7(6) . . ? 
C48 C49 C45 121.0(6) . . ? 
C50 C49 C45 120.3(6) . . ? 
C49 C50 C51 123.0(6) . . ? 
C50 C51 N4 121.2(6) . . ? 
C50 C51 C46 117.6(5) . . ? 
N4 C51 C46 120.9(5) . . ? 
N4 C52 C61 111.4(5) . . ? 
N4 C52 C53 108.5(5) . . ? 
C61 C52 C53 112.8(5) . . ? 
C54 C53 C52 111.7(5) . . ? 
N3 C54 C55 117.3(6) . . ? 
N3 C54 C53 120.4(5) . . ? 
C55 C54 C53 122.2(5) . . ? 
C60 C55 C56 116.8(6) . . ? 
C60 C55 C54 121.7(6) . . ? 
C56 C55 C54 121.4(6) . . ? 
C57 C56 C55 121.6(6) . . ? 
C58 C57 C56 120.1(6) . . ? 
C57 C58 C59 119.7(6) . . ? 
C60 C59 C58 121.0(7) . . ? 
O2 C60 C59 117.6(6) . . ? 
O2 C60 C55 121.6(6) . . ? 
C59 C60 C55 120.8(6) . . ? 
C62 C61 C66 118.3(6) . . ? 
C62 C61 C52 118.5(6) . . ? 
C66 C61 C52 123.1(5) . . ? 
C63 C62 C61 122.5(6) . . ? 
C62 C63 C64 119.3(6) . . ? 
C65 C64 C63 118.9(6) . . ? 
C64 C65 C66 122.7(6) . . ? 
C65 C66 C61 118.2(5) . . ? 
C65 C66 P2 120.4(5) . . ? 
C61 C66 P2 121.4(5) . . ? 
C72 C67 C68 118.5(6) . . ? 
C72 C67 P2 121.3(5) . . ? 
C68 C67 P2 120.3(5) . . ? 
C69 C68 C67 120.2(6) . . ? 
C70 C69 C68 120.5(6) . . ? 
C69 C70 C71 119.8(6) . . ? 
C70 C71 C72 120.3(6) . . ? 
C71 C72 C67 120.5(6) . . ? 
C78 C73 C74 118.1(6) . . ? 
C78 C73 P2 119.9(5) . . ? 
C74 C73 P2 122.0(5) . . ? 
C75 C74 C73 120.8(6) . . ? 
C76 C75 C74 120.1(6) . . ? 
C75 C76 C77 120.0(7) . . ? 
C76 C77 C78 119.3(7) . . ? 
C73 C78 C77 121.7(7) . . ? 
C80 C79 C86 124.8(10) . . ? 
C80 C79 Ir2 72.1(4) . . ? 
C86 C79 Ir2 110.5(5) . . ? 
C79 C80 C81 124.4(9) . . ? 
C79 C80 Ir2 71.5(4) . . ? 
C81 C80 Ir2 110.0(5) . . ? 
C82 C81 C80 117.2(7) . . ? 
C81 C82 C83 115.7(6) . . ? 
C84 C83 C82 125.2(7) . . ? 
C84 C83 Ir2 71.3(3) . . ? 
C82 C83 Ir2 114.3(5) . . ? 
C83 C84 C85 123.2(6) . . ? 
C83 C84 Ir2 70.2(4) . . ? 
C85 C84 Ir2 112.6(4) . . ? 
C86 C85 C84 116.7(7) . . ? 
C85 C86 C79 117.1(7) . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O1 H1 N1  0.84 1.78 2.523(6) 146.7 . 
O2 H2D N3  0.84 1.79 2.531(7) 146.2 . 
 
_diffrn_measured_fraction_theta_max    0.924 
_diffrn_reflns_theta_full              25.03 
_diffrn_measured_fraction_theta_full   0.924 
_refine_diff_density_max    3.315 
_refine_diff_density_min   -0.973 
_refine_diff_density_rms    0.129 
