 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C47 H54 Cl2 Ir N2 O3 P'
_chemical_formula_weight          988.99
 
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                    10.4777(4)
_cell_length_b                    10.9221(3)
_cell_length_c                    19.7314(8)
_cell_angle_alpha                 97.1510(16)
_cell_angle_beta                  92.3640(15)
_cell_angle_gamma                 97.7630(15)
_cell_volume                      2216.06(14)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     8968
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        needle
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.482
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1000
_exptl_absorpt_coefficient_mu     3.211
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.7396
_exptl_absorpt_correction_T_max   0.9386
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type   'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method        'φ & ω scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number   0
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             16020
_diffrn_reflns_av_R_equivalents   0.1185
_diffrn_reflns_av_sigmaI/netI     0.1646
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.92
_diffrn_reflns_theta_max          25.03
_reflns_number_total              7764
_reflns_number_gt                 5579
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'  
_computing_structure_solution   'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'CAMERON (Watkin, et al., 1993)'
_computing_publication_material   'WINGX (Farrugia, 1998)' 
 
_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 > 2σ(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)+(0.0412P)²+0.0000P] 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          7764
_refine_ls_number_parameters      517
_refine_ls_number_restraints      294
_refine_ls_R_factor_all           0.0965
_refine_ls_R_factor_gt            0.0627
_refine_ls_wR_factor_ref          0.1374
_refine_ls_wR_factor_gt           0.1282
_refine_ls_goodness_of_fit_ref    1.004
_refine_ls_restrained_S_all       0.995
_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
C1 C -0.0908(9) 0.3994(8) 0.2873(5) 0.017(2) Uani 1 1 d U . .
C2 C -0.0174(9) 0.4485(8) 0.2395(5) 0.021(2) Uani 1 1 d U . .
C3 C 0.1178(8) 0.4843(8) 0.2685(5) 0.018(2) Uani 1 1 d U . .
C4 C 0.1148(9) 0.4586(8) 0.3372(4) 0.017(2) Uani 1 1 d U . .
C5 C -0.0120(9) 0.4081(9) 0.3499(5) 0.023(2) Uani 1 1 d U . .
C6 C -0.2364(8) 0.3684(9) 0.2857(5) 0.029(3) Uani 1 1 d U . .
H6A H -0.2715 0.3536 0.2382 0.044 Uiso 1 1 calc R . .
H6B H -0.2724 0.4383 0.3104 0.044 Uiso 1 1 calc R . .
H6C H -0.2595 0.2934 0.3076 0.044 Uiso 1 1 calc R . .
C7 C -0.0640(10) 0.4813(9) 0.1700(5) 0.033(3) Uani 1 1 d U . .
H7A H -0.1354 0.4181 0.1499 0.049 Uiso 1 1 calc R . .
H7B H 0.0072 0.4835 0.1393 0.049 Uiso 1 1 calc R . .
H7C H -0.0935 0.5631 0.1764 0.049 Uiso 1 1 calc R . .
C8 C 0.2261(9) 0.5531(9) 0.2374(5) 0.031(3) Uani 1 1 d U . .
H8A H 0.2355 0.6416 0.2559 0.046 Uiso 1 1 calc R . .
H8B H 0.2090 0.5437 0.1877 0.046 Uiso 1 1 calc R . .
H8C H 0.3058 0.5197 0.2480 0.046 Uiso 1 1 calc R . .
C9 C 0.2257(9) 0.5030(7) 0.3894(5) 0.033(3) Uani 1 1 d U . .
H9A H 0.3074 0.4990 0.3674 0.050 Uiso 1 1 calc R . .
H9B H 0.2207 0.4496 0.4259 0.050 Uiso 1 1 calc R . .
H9C H 0.2211 0.5891 0.4090 0.050 Uiso 1 1 calc R . .
C10 C -0.0591(10) 0.3894(9) 0.4193(5) 0.031(3) Uani 1 1 d U . .
H10A H 0.0130 0.3759 0.4494 0.046 Uiso 1 1 calc R . .
H10B H -0.1261 0.3166 0.4149 0.046 Uiso 1 1 calc R . .
H10C H -0.0950 0.4635 0.4388 0.046 Uiso 1 1 calc R . .
C11 C 0.0858(9) 0.2635(8) 0.0878(5) 0.021(2) Uani 1 1 d U . .
C12 C 0.0019(9) 0.2648(9) 0.0303(5) 0.025(2) Uani 1 1 d U . .
H12 H -0.0798 0.2138 0.0258 0.030 Uiso 1 1 calc R . .
C13 C 0.0365(9) 0.3394(9) -0.0203(5) 0.028(3) Uani 1 1 d U . .
H13 H -0.0213 0.3393 -0.0587 0.034 Uiso 1 1 calc R . .
C14 C 0.1546(10) 0.4131(9) -0.0145(5) 0.031(3) Uani 1 1 d U . .
H14 H 0.1785 0.4629 -0.0493 0.037 Uiso 1 1 calc R . .
C15 C 0.2379(9) 0.4153(10) 0.0409(5) 0.032(3) Uani 1 1 d U . .
H15 H 0.3179 0.4689 0.0447 0.038 Uiso 1 1 calc R . .
C16 C 0.2080(9) 0.3408(8) 0.0921(5) 0.020(2) Uani 1 1 d U . .
H16 H 0.2684 0.3414 0.1294 0.024 Uiso 1 1 calc R . .
C17 C -0.1095(9) 0.0827(9) 0.1294(5) 0.020(2) Uani 1 1 d U . .
C18 C -0.1223(9) -0.0411(9) 0.1061(5) 0.029(3) Uani 1 1 d U . .
H18 H -0.0471 -0.0801 0.1004 0.034 Uiso 1 1 calc R . .
C19 C -0.2412(10) -0.1109(9) 0.0908(5) 0.032(3) Uani 1 1 d U . .
H19 H -0.2478 -0.1969 0.0737 0.039 Uiso 1 1 calc R . .
C20 C -0.3518(10) -0.0553(9) 0.1004(5) 0.030(3) Uani 1 1 d U . .
H20 H -0.4341 -0.1040 0.0902 0.036 Uiso 1 1 calc R . .
C21 C -0.3440(9) 0.0667(10) 0.1241(5) 0.030(3) Uani 1 1 d U . .
H21 H -0.4199 0.1042 0.1312 0.036 Uiso 1 1 calc R . .
C22 C -0.2210(9) 0.1375(9) 0.1383(5) 0.029(3) Uani 1 1 d U . .
H22 H -0.2141 0.2241 0.1542 0.034 Uiso 1 1 calc R . .
C23 C 0.1569(9) 0.0591(9) 0.1492(5) 0.020(2) Uani 1 1 d U . .
C24 C 0.2031(8) 0.0149(9) 0.0871(5) 0.022(2) Uani 1 1 d U . .
H24 H 0.1842 0.0513 0.0473 0.026 Uiso 1 1 calc R . .
C25 C 0.2754(9) -0.0804(9) 0.0830(5) 0.028(2) Uani 1 1 d U . .
H25 H 0.3095 -0.1070 0.0406 0.033 Uiso 1 1 calc R . .
C26 C 0.3002(9) -0.1394(9) 0.1399(5) 0.025(2) Uani 1 1 d U . .
H26 H 0.3451 -0.2097 0.1359 0.030 Uiso 1 1 calc R . .
C27 C 0.2586(9) -0.0939(8) 0.2018(5) 0.024(2) Uani 1 1 d U . .
H27 H 0.2806 -0.1298 0.2414 0.028 Uiso 1 1 calc R . .
C28 C 0.1848(8) 0.0038(8) 0.2083(5) 0.018(2) Uani 1 1 d U . .
C30 C 0.1522(8) 0.0583(8) 0.2773(5) 0.015(2) Uani 1 1 d U . .
H30 H 0.1755 0.0047 0.3121 0.018 Uiso 1 1 calc R . .
C31 C 0.0142(7) 0.0831(8) 0.2844(5) 0.017(2) Uani 1 1 d U . .
H31 H -0.0495 0.0306 0.2499 0.020 Uiso 1 1 calc R . .
C32 C -0.0287(9) 0.0954(8) 0.3544(5) 0.019(2) Uani 1 1 d U . .
C33 C 0.1871(8) 0.1829(8) 0.4174(5) 0.018(2) Uani 1 1 d U . .
C34 C 0.2336(9) 0.2111(8) 0.4858(5) 0.022(2) Uani 1 1 d U . .
H34 H 0.1779 0.1907 0.5208 0.026 Uiso 1 1 calc R . .
C35 C 0.3585(9) 0.2679(8) 0.5041(5) 0.020(2) Uani 1 1 d U . .
C36 C 0.4412(9) 0.2961(9) 0.4526(5) 0.022(2) Uani 1 1 d U . .
C37 C 0.3924(8) 0.2669(7) 0.3846(5) 0.019(2) Uani 1 1 d U . .
H37 H 0.4483 0.2859 0.3494 0.022 Uiso 1 1 calc R . .
C38 C 0.2666(8) 0.2118(7) 0.3657(4) 0.015(2) Uani 1 1 d U . .
C39 C 0.4065(9) 0.2989(10) 0.5781(5) 0.031(3) Uani 1 1 d U . .
H39A H 0.3362 0.2761 0.6074 0.046 Uiso 1 1 calc R . .
H39B H 0.4368 0.3885 0.5882 0.046 Uiso 1 1 calc R . .
H39C H 0.4778 0.2523 0.5869 0.046 Uiso 1 1 calc R . .
C40 C 0.5798(8) 0.3528(9) 0.4672(5) 0.028(3) Uani 1 1 d U . .
H40A H 0.5842 0.4347 0.4945 0.043 Uiso 1 1 calc R . .
H40B H 0.6205 0.3623 0.4240 0.043 Uiso 1 1 calc R . .
H40C H 0.6252 0.2985 0.4926 0.043 Uiso 1 1 calc R . .
C41 C -0.1662(8) 0.0647(9) 0.3664(5) 0.021(2) Uani 1 1 d U . .
C42 C -0.2639(8) 0.0469(9) 0.3107(5) 0.028(2) Uani 1 1 d U . .
H42 H -0.2362 0.0537 0.2659 0.033 Uiso 1 1 calc R . .
C43 C -0.3884(9) 0.0220(9) 0.3181(5) 0.028(2) Uani 1 1 d U . .
H43 H -0.4470 0.0069 0.2790 0.034 Uiso 1 1 calc R . .
C44 C -0.4341(9) 0.0176(9) 0.3816(5) 0.027(2) Uani 1 1 d U . .
H44 H -0.5243 0.0023 0.3872 0.032 Uiso 1 1 calc R . .
C45 C -0.3483(9) 0.0354(9) 0.4372(5) 0.025(2) Uani 1 1 d U . .
H45 H -0.3803 0.0285 0.4812 0.030 Uiso 1 1 calc R . .
C46 C -0.2163(9) 0.0631(9) 0.4320(5) 0.023(2) Uani 1 1 d U . .
C47 C 0.5638(12) 0.3262(11) 0.0362(6) 0.050(3) Uani 1 1 d U . .
H47A H 0.4758 0.3304 0.0187 0.076 Uiso 1 1 calc R . .
H47B H 0.5712 0.2406 0.0442 0.076 Uiso 1 1 calc R . .
H47C H 0.6251 0.3516 0.0026 0.076 Uiso 1 1 calc R . .
C48 C 0.4225(14) 0.3259(14) 0.7989(7) 0.082(5) Uani 1 1 d U . .
H48A H 0.4322 0.4008 0.7759 0.123 Uiso 1 1 calc R . .
H48B H 0.3309 0.2922 0.7983 0.123 Uiso 1 1 calc R . .
H48C H 0.4694 0.2633 0.7750 0.123 Uiso 1 1 calc R . .
N1 N 0.2242(6) 0.1888(6) 0.2956(4) 0.0123(16) Uani 1 1 d . . .
H1 H 0.2925 0.2035 0.2677 0.015 Uiso 1 1 calc R . .
N2 N 0.0539(7) 0.1272(7) 0.4088(4) 0.0218(19) Uani 1 1 d . . .
H2 H 0.0202 0.1108 0.4474 0.026 Uiso 1 1 calc R . .
O1 O -0.1332(6) 0.0797(6) 0.4877(3) 0.0274(17) Uani 1 1 d . . .
H901 H -0.1318 0.1520 0.5084 0.041 Uiso 1 1 calc R . .
O2 O 0.5917(8) 0.4072(7) 0.0985(4) 0.050(2) Uani 1 1 d . . .
H4 H 0.5576 0.4720 0.0963 0.076 Uiso 1 1 calc R . .
O3 O 0.4727(8) 0.3563(9) 0.8666(5) 0.065(3) Uani 1 1 d . . .
H5 H 0.5536 0.3632 0.8676 0.098 Uiso 1 1 calc R . .
P1 P 0.0492(2) 0.1755(2) 0.15715(12) 0.0173(6) Uani 1 1 d . . .
Cl1 Cl 0.4547(2) 0.2827(3) 0.20920(13) 0.0339(7) Uani 1 1 d . . .
Cl2 Cl 0.7520(2) 0.1664(2) 0.61487(13) 0.0300(6) Uani 1 1 d . . .
Ir1 Ir 0.06076(4) 0.27927(4) 0.26556(2) 0.01540(13) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.357(12) . ?
C1 C5 1.443(12) . ?
C1 C6 1.516(12) . ?
C1 Ir1 2.215(8) . ?
C2 C3 1.488(12) . ?
C2 C7 1.537(12) . ?
C2 Ir1 2.227(9) . ?
C3 C4 1.418(12) . ?
C3 C8 1.474(12) . ?
C3 Ir1 2.231(9) . ?
C4 C5 1.413(12) . ?
C4 C9 1.507(12) . ?
C4 Ir1 2.258(9) . ?
C5 C10 1.502(12) . ?
C5 Ir1 2.268(10) . ?
C11 C12 1.410(12) . ?
C11 C16 1.429(12) . ?
C11 P1 1.792(9) . ?
C12 C13 1.394(13) . ?
C13 C14 1.374(13) . ?
C14 C15 1.366(13) . ?
C15 C16 1.393(12) . ?
C17 C18 1.359(13) . ?
C17 C22 1.390(12) . ?
C17 P1 1.850(9) . ?
C18 C19 1.371(13) . ?
C19 C20 1.388(13) . ?
C20 C21 1.346(13) . ?
C21 C22 1.409(13) . ?
C23 C24 1.390(13) . ?
C23 C28 1.417(12) . ?
C23 P1 1.807(9) . ?
C24 C25 1.364(12) . ?
C25 C26 1.395(12) . ?
C26 C27 1.371(13) . ?
C27 C28 1.395(12) . ?
C28 C30 1.488(12) . ?
C30 N1 1.513(10) . ?
C30 C31 1.515(11) . ?
C31 C32 1.467(12) . ?
C31 Ir1 2.213(8) . ?
C32 N2 1.330(11) . ?
C32 C41 1.469(12) . ?
C33 C38 1.382(12) . ?
C33 C34 1.399(12) . ?
C33 N2 1.440(11) . ?
C34 C35 1.383(12) . ?
C35 C36 1.398(13) . ?
C35 C39 1.507(12) . ?
C36 C37 1.400(12) . ?
C36 C40 1.502(12) . ?
C37 C38 1.389(12) . ?
C38 N1 1.416(10) . ?
C41 C46 1.416(12) . ?
C41 C42 1.448(12) . ?
C42 C43 1.315(12) . ?
C43 C44 1.364(13) . ?
C44 C45 1.367(13) . ?
C45 C46 1.387(13) . ?
C46 O1 1.353(11) . ?
C47 O2 1.417(12) . ?
C48 O3 1.399(14) . ?
N1 Ir1 2.186(6) . ?
P1 Ir1 2.283(2) . ?
 
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
C2 C1 C5 108.7(8) . . ?
C2 C1 C6 128.3(8) . . ?
C5 C1 C6 121.5(8) . . ?
C2 C1 Ir1 72.7(5) . . ?
C5 C1 Ir1 73.2(5) . . ?
C6 C1 Ir1 131.2(7) . . ?
C1 C2 C3 109.0(8) . . ?
C1 C2 C7 127.4(8) . . ?
C3 C2 C7 123.1(9) . . ?
C1 C2 Ir1 71.7(5) . . ?
C3 C2 Ir1 70.6(5) . . ?
C7 C2 Ir1 130.2(6) . . ?
C4 C3 C8 126.6(9) . . ?
C4 C3 C2 105.2(8) . . ?
C8 C3 C2 127.4(8) . . ?
C4 C3 Ir1 72.6(5) . . ?
C8 C3 Ir1 129.7(6) . . ?
C2 C3 Ir1 70.4(5) . . ?
C5 C4 C3 109.2(8) . . ?
C5 C4 C9 126.9(9) . . ?
C3 C4 C9 122.9(8) . . ?
C5 C4 Ir1 72.2(6) . . ?
C3 C4 Ir1 70.5(5) . . ?
C9 C4 Ir1 132.3(6) . . ?
C4 C5 C1 107.7(8) . . ?
C4 C5 C10 125.1(9) . . ?
C1 C5 C10 126.4(9) . . ?
C4 C5 Ir1 71.4(5) . . ?
C1 C5 Ir1 69.2(5) . . ?
C10 C5 Ir1 132.9(6) . . ?
C12 C11 C16 117.4(9) . . ?
C12 C11 P1 125.0(8) . . ?
C16 C11 P1 117.5(7) . . ?
C13 C12 C11 121.3(9) . . ?
C14 C13 C12 119.8(9) . . ?
C15 C14 C13 120.7(9) . . ?
C14 C15 C16 121.4(10) . . ?
C15 C16 C11 119.4(9) . . ?
C18 C17 C22 118.2(9) . . ?
C18 C17 P1 122.1(7) . . ?
C22 C17 P1 119.4(7) . . ?
C17 C18 C19 121.6(9) . . ?
C18 C19 C20 119.6(10) . . ?
C21 C20 C19 120.9(10) . . ?
C20 C21 C22 118.6(10) . . ?
C17 C22 C21 121.0(10) . . ?
C24 C23 C28 119.4(9) . . ?
C24 C23 P1 122.9(7) . . ?
C28 C23 P1 117.4(7) . . ?
C25 C24 C23 120.5(9) . . ?
C24 C25 C26 121.1(9) . . ?
C27 C26 C25 118.7(9) . . ?
C26 C27 C28 121.8(9) . . ?
C27 C28 C23 118.3(9) . . ?
C27 C28 C30 120.1(8) . . ?
C23 C28 C30 121.2(8) . . ?
C28 C30 N1 110.4(7) . . ?
C28 C30 C31 116.4(8) . . ?
N1 C30 C31 100.6(7) . . ?
C32 C31 C30 115.6(8) . . ?
C32 C31 Ir1 102.8(6) . . ?
C30 C31 Ir1 93.0(5) . . ?
N2 C32 C31 122.1(8) . . ?
N2 C32 C41 117.8(8) . . ?
C31 C32 C41 120.0(8) . . ?
C38 C33 C34 120.1(8) . . ?
C38 C33 N2 126.2(8) . . ?
C34 C33 N2 113.6(8) . . ?
C35 C34 C33 121.9(9) . . ?
C34 C35 C36 119.0(8) . . ?
C34 C35 C39 121.2(9) . . ?
C36 C35 C39 119.8(8) . . ?
C35 C36 C37 118.1(8) . . ?
C35 C36 C40 123.0(8) . . ?
C37 C36 C40 119.0(9) . . ?
C38 C37 C36 123.4(8) . . ?
C33 C38 C37 117.6(8) . . ?
C33 C38 N1 122.8(8) . . ?
C37 C38 N1 119.6(8) . . ?
C46 C41 C42 114.1(8) . . ?
C46 C41 C32 124.5(9) . . ?
C42 C41 C32 121.1(8) . . ?
C43 C42 C41 124.2(10) . . ?
C42 C43 C44 120.5(10) . . ?
C43 C44 C45 119.0(9) . . ?
C44 C45 C46 122.5(9) . . ?
O1 C46 C45 121.4(9) . . ?
O1 C46 C41 118.9(8) . . ?
C45 C46 C41 119.5(9) . . ?
C38 N1 C30 111.2(6) . . ?
C38 N1 Ir1 116.4(5) . . ?
C30 N1 Ir1 94.1(5) . . ?
C32 N2 C33 133.1(8) . . ?
C11 P1 C23 104.0(4) . . ?
C11 P1 C17 103.7(4) . . ?
C23 P1 C17 102.5(4) . . ?
C11 P1 Ir1 118.5(3) . . ?
C23 P1 Ir1 111.8(3) . . ?
C17 P1 Ir1 114.5(3) . . ?
N1 Ir1 C31 64.0(3) . . ?
N1 Ir1 C1 152.9(3) . . ?
C31 Ir1 C1 116.2(3) . . ?
N1 Ir1 C2 149.9(3) . . ?
C31 Ir1 C2 146.0(3) . . ?
C1 Ir1 C2 35.6(3) . . ?
N1 Ir1 C3 111.3(3) . . ?
C31 Ir1 C3 168.8(3) . . ?
C1 Ir1 C3 62.9(3) . . ?
C2 Ir1 C3 39.0(3) . . ?
N1 Ir1 C4 96.8(3) . . ?
C31 Ir1 C4 132.1(3) . . ?
C1 Ir1 C4 62.0(3) . . ?
C2 Ir1 C4 62.0(3) . . ?
C3 Ir1 C4 36.8(3) . . ?
N1 Ir1 C5 115.5(3) . . ?
C31 Ir1 C5 110.2(3) . . ?
C1 Ir1 C5 37.5(3) . . ?
C2 Ir1 C5 60.8(3) . . ?
C3 Ir1 C5 61.7(3) . . ?
C4 Ir1 C5 36.4(3) . . ?
N1 Ir1 P1 91.57(19) . . ?
C31 Ir1 P1 78.3(2) . . ?
C1 Ir1 P1 115.3(2) . . ?
C2 Ir1 P1 97.3(2) . . ?
C3 Ir1 P1 112.5(2) . . ?
C4 Ir1 P1 148.9(2) . . ?
C5 Ir1 P1 152.8(3) . . ?
 
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
O2 H4 O3  0.84 2.00 2.770(12) 152.2 2_666
N1 H1 Cl1  0.93 2.23 3.147(7) 167.4 .
 
_diffrn_measured_fraction_theta_max    0.992
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.992
_refine_diff_density_max    2.312
_refine_diff_density_min   -1.438
_refine_diff_density_rms    0.196
