 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C29 H28 Cl2 Ir N2 P S2'
_chemical_formula_sum
 'C29 H28 Cl2 Ir N2 P S2'
_chemical_formula_weight          762.72
 
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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 '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            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    7.97970(10)
_cell_length_b                    16.1834(2)
_cell_length_c                    21.5337(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.4090(10)
_cell_angle_gamma                 90.00
_cell_volume                      2780.76(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     21051
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        needle
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.822
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1496
_exptl_absorpt_coefficient_mu     5.224
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.2857
_exptl_absorpt_correction_T_max   0.8182
_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          '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             25488
_diffrn_reflns_av_R_equivalents   0.0496
_diffrn_reflns_av_sigmaI/netI     0.0413
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          2.99
_diffrn_reflns_theta_max          25.03
_reflns_number_total              4898
_reflns_number_gt                 4306
_reflns_threshold_expression      >2σ(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     ?
_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 > 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)+(0.0264P)²+4.7566P] 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      SHELXL
_refine_ls_extinction_coef        0.00039(9)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4898
_refine_ls_number_parameters      335
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0337
_refine_ls_R_factor_gt            0.0271
_refine_ls_wR_factor_ref          0.0650
_refine_ls_wR_factor_gt           0.0624
_refine_ls_goodness_of_fit_ref    1.033
_refine_ls_restrained_S_all       1.033
_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 0.082432(19) 0.185079(9) 0.321329(7) 0.01543(8) Uani 1 1 d . . .
Cl1 Cl 0.30290(13) 0.15839(7) 0.24779(5) 0.0227(2) Uani 1 1 d . . .
P1 P 0.24481(13) 0.29341(7) 0.44470(5) 0.0170(2) Uani 1 1 d . . .
S2 S 0.04948(14) 0.46961(7) 0.32788(5) 0.0222(2) Uani 1 1 d . . .
S1 S 0.31412(13) 0.19521(6) 0.39350(5) 0.0191(2) Uani 1 1 d . . .
Cl2 Cl -0.03659(16) 0.49761(7) 0.07484(5) 0.0348(3) Uani 1 1 d . . .
N1 N 0.1041(4) 0.31421(19) 0.30627(16) 0.0159(7) Uani 1 1 d . . .
N2 N 0.1162(4) 0.3579(2) 0.41354(15) 0.0195(8) Uani 1 1 d . . .
C1 C -0.1892(5) 0.1889(2) 0.31294(19) 0.0191(9) Uani 1 1 d . . .
C13 C 0.1299(6) 0.1699(3) 0.6035(2) 0.0246(10) Uani 1 1 d . . .
H13 H 0.1600 0.1194 0.6230 0.029 Uiso 1 1 calc R . .
C16 C 0.0452(6) 0.3182(3) 0.5480(2) 0.0261(10) Uani 1 1 d . . .
H16 H 0.0167 0.3695 0.5292 0.031 Uiso 1 1 calc R . .
C9 C 0.0170(6) 0.0402(3) 0.4245(2) 0.0280(10) Uani 1 1 d . . .
H9A H -0.0109 0.0690 0.4631 0.042 Uiso 1 1 calc R . .
H9B H 0.1390 0.0354 0.4211 0.042 Uiso 1 1 calc R . .
H9C H -0.0331 -0.0151 0.4248 0.042 Uiso 1 1 calc R . .
C29 C 0.0759(5) 0.3522(3) 0.24848(18) 0.0185(9) Uani 1 1 d . . .
C26 C 0.0073(5) 0.4426(3) 0.14243(19) 0.0246(10) Uani 1 1 d . . .
C15 C -0.0218(6) 0.2972(3) 0.6047(2) 0.0308(11) Uani 1 1 d . . .
H15 H -0.0966 0.3339 0.6249 0.037 Uiso 1 1 calc R . .
C27 C 0.0516(6) 0.3599(3) 0.13778(19) 0.0245(10) Uani 1 1 d . . .
H27 H 0.0616 0.3349 0.0980 0.029 Uiso 1 1 calc R . .
C12 C 0.1976(5) 0.1900(2) 0.5463(2) 0.0199(9) Uani 1 1 d . . .
H12 H 0.2727 0.1532 0.5264 0.024 Uiso 1 1 calc R . .
C6 C -0.2895(5) 0.2641(3) 0.2964(2) 0.0270(10) Uani 1 1 d . . .
H6A H -0.3185 0.2940 0.3344 0.040 Uiso 1 1 calc R . .
H6B H -0.3923 0.2473 0.2747 0.040 Uiso 1 1 calc R . .
H6C H -0.2233 0.3000 0.2694 0.040 Uiso 1 1 calc R . .
C22 C 0.5144(6) 0.3912(3) 0.4167(2) 0.0316(11) Uani 1 1 d . . .
H22 H 0.4756 0.3855 0.3751 0.038 Uiso 1 1 calc R . .
C18 C 0.4944(6) 0.3584(3) 0.5241(2) 0.0306(11) Uani 1 1 d . . .
H18 H 0.4412 0.3297 0.5569 0.037 Uiso 1 1 calc R . .
C17 C 0.4330(5) 0.3507(3) 0.4641(2) 0.0228(10) Uani 1 1 d . . .
C19 C 0.6319(6) 0.4075(3) 0.5366(3) 0.0431(14) Uani 1 1 d . . .
H19 H 0.6722 0.4127 0.5781 0.052 Uiso 1 1 calc R . .
C14 C 0.0200(5) 0.2225(3) 0.6322(2) 0.0257(10) Uani 1 1 d . . .
H14 H -0.0275 0.2076 0.6709 0.031 Uiso 1 1 calc R . .
C11 C 0.1541(5) 0.2648(3) 0.51829(18) 0.0185(9) Uani 1 1 d . . .
C20 C 0.7099(6) 0.4484(3) 0.4898(3) 0.0483(16) Uani 1 1 d . . .
H20 H 0.8038 0.4826 0.4986 0.058 Uiso 1 1 calc R . .
C10 C -0.2026(5) 0.2041(3) 0.4334(2) 0.0258(10) Uani 1 1 d . . .
H10A H -0.1529 0.1761 0.4694 0.039 Uiso 1 1 calc R . .
H10B H -0.3250 0.2002 0.4354 0.039 Uiso 1 1 calc R . .
H10C H -0.1693 0.2624 0.4336 0.039 Uiso 1 1 calc R . .
C23 C 0.0976(5) 0.3685(2) 0.35301(18) 0.0169(9) Uani 1 1 d . . .
C24 C 0.0377(5) 0.4363(2) 0.25180(18) 0.0189(9) Uani 1 1 d . . .
C25 C -0.0001(5) 0.4823(3) 0.1987(2) 0.0235(10) Uani 1 1 d . . .
H25 H -0.0299 0.5390 0.2014 0.028 Uiso 1 1 calc R . .
C2 C -0.1237(5) 0.1292(3) 0.27024(19) 0.0202(9) Uani 1 1 d . . .
C28 C 0.0811(6) 0.3134(3) 0.1909(2) 0.0214(10) Uani 1 1 d . . .
H28 H 0.1046 0.2560 0.1879 0.026 Uiso 1 1 calc R . .
C7 C -0.1503(6) 0.1263(3) 0.20129(19) 0.0304(11) Uani 1 1 d . . .
H7A H -0.0902 0.0789 0.1840 0.046 Uiso 1 1 calc R . .
H7B H -0.1080 0.1774 0.1826 0.046 Uiso 1 1 calc R . .
H7C H -0.2703 0.1208 0.1921 0.046 Uiso 1 1 calc R . .
C8 C 0.0397(6) -0.0101(3) 0.2797(2) 0.0310(11) Uani 1 1 d . . .
H8A H 0.0316 -0.0080 0.2343 0.047 Uiso 1 1 calc R . .
H8B H -0.0203 -0.0588 0.2949 0.047 Uiso 1 1 calc R . .
H8C H 0.1578 -0.0135 0.2922 0.047 Uiso 1 1 calc R . .
C4 C -0.0503(5) 0.0880(3) 0.37029(19) 0.0222(9) Uani 1 1 d . . .
C5 C -0.1428(5) 0.1641(3) 0.37518(19) 0.0188(9) Uani 1 1 d . . .
C3 C -0.0364(5) 0.0662(3) 0.30657(19) 0.0211(9) Uani 1 1 d . . .
C21 C 0.6526(6) 0.4403(3) 0.4297(3) 0.0435(14) Uani 1 1 d . . .
H21 H 0.7080 0.4684 0.3969 0.052 Uiso 1 1 calc R . .
 
 
_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
Ir1 N1 2.122(3) . ?
Ir1 C3 2.167(4) . ?
Ir1 C2 2.169(4) . ?
Ir1 C4 2.172(4) . ?
Ir1 C5 2.173(4) . ?
Ir1 C1 2.175(4) . ?
Ir1 S1 2.4123(10) . ?
Ir1 Cl1 2.4144(10) . ?
P1 N2 1.607(3) . ?
P1 C11 1.807(4) . ?
P1 C17 1.811(4) . ?
P1 S1 2.0140(15) . ?
S2 C24 1.727(4) . ?
S2 C23 1.765(4) . ?
Cl2 C26 1.739(4) . ?
N1 C23 1.337(5) . ?
N1 C29 1.405(5) . ?
N2 C23 1.322(5) . ?
C1 C2 1.435(6) . ?
C1 C5 1.445(6) . ?
C1 C6 1.497(6) . ?
C13 C14 1.371(6) . ?
C13 C12 1.388(6) . ?
C13 H13 0.9500 . ?
C16 C15 1.379(6) . ?
C16 C11 1.385(6) . ?
C16 H16 0.9500 . ?
C9 C4 1.497(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 C28 1.391(6) . ?
C29 C24 1.396(6) . ?
C26 C25 1.373(6) . ?
C26 C27 1.389(6) . ?
C15 C14 1.386(6) . ?
C15 H15 0.9500 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9500 . ?
C12 C11 1.395(6) . ?
C12 H12 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C22 C17 1.379(6) . ?
C22 C21 1.387(7) . ?
C22 H22 0.9500 . ?
C18 C19 1.380(7) . ?
C18 C17 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(8) . ?
C19 H19 0.9500 . ?
C14 H14 0.9500 . ?
C20 C21 1.376(8) . ?
C20 H20 0.9500 . ?
C10 C5 1.493(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 C25 1.395(6) . ?
C25 H25 0.9500 . ?
C2 C3 1.459(6) . ?
C2 C7 1.499(6) . ?
C28 H28 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C3 1.494(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 C3 1.422(6) . ?
C4 C5 1.439(6) . ?
C21 H21 0.9500 . ?
 
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
N1 Ir1 C3 152.60(14) . . ?
N1 Ir1 C2 113.27(14) . . ?
C3 Ir1 C2 39.33(15) . . ?
N1 Ir1 C4 145.78(15) . . ?
C3 Ir1 C4 38.26(15) . . ?
C2 Ir1 C4 64.80(15) . . ?
N1 Ir1 C5 107.71(15) . . ?
C3 Ir1 C5 64.96(16) . . ?
C2 Ir1 C5 65.07(15) . . ?
C4 Ir1 C5 38.69(16) . . ?
N1 Ir1 C1 92.38(14) . . ?
C3 Ir1 C1 65.05(15) . . ?
C2 Ir1 C1 38.56(16) . . ?
C4 Ir1 C1 64.62(15) . . ?
C5 Ir1 C1 38.82(15) . . ?
N1 Ir1 S1 88.20(9) . . ?
C3 Ir1 S1 119.17(11) . . ?
C2 Ir1 S1 158.40(11) . . ?
C4 Ir1 S1 96.36(11) . . ?
C5 Ir1 S1 107.45(11) . . ?
C1 Ir1 S1 144.14(11) . . ?
N1 Ir1 Cl1 90.89(10) . . ?
C3 Ir1 Cl1 93.73(11) . . ?
C2 Ir1 Cl1 98.41(11) . . ?
C4 Ir1 Cl1 123.32(12) . . ?
C5 Ir1 Cl1 158.68(12) . . ?
C1 Ir1 Cl1 132.93(11) . . ?
S1 Ir1 Cl1 82.88(4) . . ?
N2 P1 C11 105.90(19) . . ?
N2 P1 C17 106.9(2) . . ?
C11 P1 C17 105.40(19) . . ?
N2 P1 S1 117.45(13) . . ?
C11 P1 S1 113.02(15) . . ?
C17 P1 S1 107.43(14) . . ?
C24 S2 C23 90.67(19) . . ?
P1 S1 Ir1 101.19(5) . . ?
C23 N1 C29 111.8(3) . . ?
C23 N1 Ir1 121.9(3) . . ?
C29 N1 Ir1 123.6(3) . . ?
C23 N2 P1 124.2(3) . . ?
C2 C1 C5 108.4(4) . . ?
C2 C1 C6 126.2(4) . . ?
C5 C1 C6 125.4(4) . . ?
C2 C1 Ir1 70.5(2) . . ?
C5 C1 Ir1 70.5(2) . . ?
C6 C1 Ir1 125.0(3) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 N1 125.9(4) . . ?
C24 C29 N1 114.5(4) . . ?
C25 C26 C27 121.8(4) . . ?
C25 C26 Cl2 119.3(3) . . ?
C27 C26 Cl2 118.9(3) . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C22 C21 120.1(5) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C22 C17 C18 118.8(4) . . ?
C22 C17 P1 117.8(3) . . ?
C18 C17 P1 123.3(4) . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C11 C12 119.8(4) . . ?
C16 C11 P1 120.1(3) . . ?
C12 C11 P1 120.1(3) . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C23 N1 130.7(4) . . ?
N2 C23 S2 116.4(3) . . ?
N1 C23 S2 112.8(3) . . ?
C25 C24 C29 121.6(4) . . ?
C25 C24 S2 128.4(3) . . ?
C29 C24 S2 110.0(3) . . ?
C26 C25 C24 117.6(4) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 C7 127.3(4) . . ?
C3 C2 C7 124.9(4) . . ?
C1 C2 Ir1 70.9(2) . . ?
C3 C2 Ir1 70.3(2) . . ?
C7 C2 Ir1 128.1(3) . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 C5 109.1(4) . . ?
C3 C4 C9 126.4(4) . . ?
C5 C4 C9 124.5(4) . . ?
C3 C4 Ir1 70.7(2) . . ?
C5 C4 Ir1 70.7(2) . . ?
C9 C4 Ir1 125.4(3) . . ?
C4 C5 C1 107.3(4) . . ?
C4 C5 C10 126.9(4) . . ?
C1 C5 C10 125.2(4) . . ?
C4 C5 Ir1 70.6(2) . . ?
C1 C5 Ir1 70.7(2) . . ?
C10 C5 Ir1 130.6(3) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 C8 127.9(4) . . ?
C2 C3 C8 124.3(4) . . ?
C4 C3 Ir1 71.0(2) . . ?
C2 C3 Ir1 70.4(2) . . ?
C8 C3 Ir1 127.7(3) . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    1.409
_refine_diff_density_min   -0.993
_refine_diff_density_rms    0.115
