 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          '2(C45 H45 Ir N2 O P), 2(F6 P), C H4 O, 2(Cl)' 
_chemical_formula_sum
 'C45.50 H47 Cl F6 Ir N2 O1.50 P2'
_chemical_formula_weight          1049.44
 
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'
 'F'  'F'   0.0171   0.0103
 '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'
 'Ir'  'Ir'  -1.4442   7.9887
 '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'
 
_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                    9.717(3)
_cell_length_b                    21.562(8)
_cell_length_c                    19.784(10)
_cell_angle_alpha                 90.000
_cell_angle_beta                  91.242(1)
_cell_angle_gamma                 90.000
_cell_volume                      4144(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     21406
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.10
 
_exptl_crystal_description        rod
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.682
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2096
_exptl_absorpt_coefficient_mu     3.431
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6271
_exptl_absorpt_correction_T_max   0.9041
_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             33020
_diffrn_reflns_av_R_equivalents   0.2468
_diffrn_reflns_av_sigmaI/netI     0.2389
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          3.06
_diffrn_reflns_theta_max          25.02
_reflns_number_total              7180
_reflns_number_gt                 3552
_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     '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 > 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)+(0.0269P)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          7180
_refine_ls_number_parameters      483
_refine_ls_number_restraints      12
_refine_ls_R_factor_all           0.1768
_refine_ls_R_factor_gt            0.0659
_refine_ls_wR_factor_ref          0.1256
_refine_ls_wR_factor_gt           0.0982
_refine_ls_goodness_of_fit_ref    0.914
_refine_ls_restrained_S_all       0.914
_refine_ls_shift/su_max           0.001
_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 0.94783(5) 0.91001(2) 0.23355(3) 0.02185(14) Uani 1 1 d . . .
Cl1 Cl 0.9158(4) 0.53979(16) 0.3290(2) 0.0407(10) Uani 1 1 d . . .
P1 P 0.9549(3) 1.00141(15) 0.29240(17) 0.0240(8) Uani 1 1 d . . .
P2 P 0.5601(4) 0.80860(17) 0.4708(2) 0.0369(10) Uani 1 1 d . . .
N1 N 0.7267(8) 0.9133(6) 0.2292(4) 0.022(2) Uani 1 1 d . . .
H1N H 0.6954 0.9510 0.2122 0.026 Uiso 1 1 calc R . .
N2 N 0.7554(10) 0.7819(5) 0.2796(5) 0.020(2) Uani 1 1 d . . .
O1 O 0.8743(9) 0.6762(4) 0.3121(4) 0.029(2) Uani 1 1 d . . .
H1O H 0.8190 0.7000 0.2916 0.044 Uiso 1 1 calc R . .
F1 F 0.6179(9) 0.8184(5) 0.5473(4) 0.070(3) Uani 1 1 d . . .
F2 F 0.6996(12) 0.8338(6) 0.4468(6) 0.112(5) Uani 1 1 d . . .
F3 F 0.5137(15) 0.8771(6) 0.4713(7) 0.141(6) Uani 1 1 d . . .
F4 F 0.5039(13) 0.8020(5) 0.3959(6) 0.098(4) Uani 1 1 d . . .
F5 F 0.4200(12) 0.7895(9) 0.4971(7) 0.185(9) Uani 1 1 d . . .
F6 F 0.6126(17) 0.7428(5) 0.4722(9) 0.183(8) Uani 1 1 d . . .
C1 C 1.0656(14) 0.9290(6) 0.1405(8) 0.036(4) Uani 1 1 d . . .
C2 C 1.1608(12) 0.9162(6) 0.1955(6) 0.028(3) Uani 1 1 d . . .
C3 C 1.1367(13) 0.8540(6) 0.2175(6) 0.029(3) Uani 1 1 d . . .
C4 C 1.0295(12) 0.8287(6) 0.1751(7) 0.027(3) Uani 1 1 d . . .
C5 C 0.9885(14) 0.8755(6) 0.1287(7) 0.029(3) Uani 1 1 d . . .
C6 C 1.0659(15) 0.9858(6) 0.0955(7) 0.044(4) Uani 1 1 d . . .
H6A H 1.1278 1.0172 0.1152 0.066 Uiso 1 1 calc R . .
H6B H 0.9725 1.0027 0.0916 0.066 Uiso 1 1 calc R . .
H6C H 1.0978 0.9743 0.0505 0.066 Uiso 1 1 calc R . .
C7 C 1.2766(13) 0.9567(6) 0.2190(8) 0.044(4) Uani 1 1 d . . .
H7A H 1.2696 0.9971 0.1965 0.066 Uiso 1 1 calc R . .
H7B H 1.3643 0.9371 0.2079 0.066 Uiso 1 1 calc R . .
H7C H 1.2722 0.9624 0.2681 0.066 Uiso 1 1 calc R . .
C8 C 1.2253(14) 0.8187(6) 0.2663(7) 0.032(3) Uani 1 1 d U . .
H8A H 1.1867 0.7771 0.2728 0.049 Uiso 1 1 calc R . .
H8B H 1.2292 0.8405 0.3098 0.049 Uiso 1 1 calc R . .
H8C H 1.3184 0.8151 0.2486 0.049 Uiso 1 1 calc R . .
C9 C 0.9869(13) 0.7610(6) 0.1737(7) 0.036(4) Uani 1 1 d . . .
H9A H 1.0318 0.7391 0.2115 0.054 Uiso 1 1 calc R . .
H9B H 1.0146 0.7423 0.1310 0.054 Uiso 1 1 calc R . .
H9C H 0.8868 0.7580 0.1776 0.054 Uiso 1 1 calc R . .
C10 C 0.8828(14) 0.8665(7) 0.0722(7) 0.043(4) Uani 1 1 d . . .
H10A H 0.8443 0.8246 0.0749 0.064 Uiso 1 1 calc R . .
H10B H 0.9269 0.8719 0.0285 0.064 Uiso 1 1 calc R . .
H10C H 0.8090 0.8970 0.0767 0.064 Uiso 1 1 calc R . .
C11 C 1.0139(7) 1.0694(3) 0.2472(4) 0.019(3) Uani 1 1 d G . .
C12 C 0.9280(6) 1.0940(4) 0.1969(4) 0.028(3) Uani 1 1 d G . .
H12 H 0.8396 1.0765 0.1885 0.034 Uiso 1 1 calc R . .
C13 C 0.9714(8) 1.1444(4) 0.1591(4) 0.034(3) Uani 1 1 d G . .
H13 H 0.9127 1.1613 0.1247 0.040 Uiso 1 1 calc R . .
C14 C 1.1007(9) 1.1701(3) 0.1714(4) 0.037(4) Uani 1 1 d G . .
H14 H 1.1303 1.2045 0.1455 0.044 Uiso 1 1 calc R . .
C15 C 1.1866(7) 1.1454(4) 0.2217(4) 0.039(4) Uani 1 1 d G . .
H15 H 1.2750 1.1630 0.2301 0.046 Uiso 1 1 calc R . .
C16 C 1.1432(7) 1.0951(4) 0.2596(4) 0.027(3) Uani 1 1 d G . .
H16 H 1.2019 1.0782 0.2939 0.032 Uiso 1 1 calc R . .
C17 C 1.0635(8) 0.9993(4) 0.3693(4) 0.024(3) Uani 1 1 d G . .
C18 C 1.0623(8) 1.0492(3) 0.4136(4) 0.037(4) Uani 1 1 d G . .
H18 H 1.0044 1.0838 0.4043 0.044 Uiso 1 1 calc R . .
C19 C 1.1457(9) 1.0486(3) 0.4716(4) 0.038(4) Uani 1 1 d G . .
H19 H 1.1449 1.0828 0.5019 0.046 Uiso 1 1 calc R . .
C20 C 1.2304(8) 0.9980(4) 0.4852(3) 0.037(4) Uani 1 1 d G . .
H20 H 1.2875 0.9975 0.5248 0.044 Uiso 1 1 calc R . .
C21 C 1.2316(8) 0.9480(3) 0.4408(4) 0.032(3) Uani 1 1 d G . .
H21 H 1.2895 0.9134 0.4501 0.039 Uiso 1 1 calc R . .
C22 C 1.1482(8) 0.9486(3) 0.3829(4) 0.028(3) Uani 1 1 d G . .
H22 H 1.1490 0.9145 0.3526 0.033 Uiso 1 1 calc R . .
C23 C 0.7867(6) 1.0232(3) 0.3224(4) 0.019(3) Uani 1 1 d G . .
C24 C 0.7554(7) 1.0837(3) 0.3408(4) 0.027(3) Uani 1 1 d G . .
H24 H 0.8211 1.1158 0.3350 0.033 Uiso 1 1 calc R . .
C25 C 0.6279(8) 1.0973(3) 0.3677(4) 0.027(3) Uani 1 1 d G . .
H25 H 0.6065 1.1386 0.3803 0.032 Uiso 1 1 calc R . .
C26 C 0.5318(6) 1.0503(3) 0.3763(4) 0.030(3) Uani 1 1 d G . .
H26 H 0.4447 1.0596 0.3947 0.035 Uiso 1 1 calc R . .
C27 C 0.5631(7) 0.9898(3) 0.3578(4) 0.022(3) Uani 1 1 d G . .
H27 H 0.4974 0.9578 0.3636 0.027 Uiso 1 1 calc R . .
C28 C 0.6906(7) 0.9763(2) 0.3309(4) 0.020(3) Uani 1 1 d G . .
C29 C 0.7137(10) 0.9103(6) 0.3056(5) 0.016(2) Uani 1 1 d . . .
H29 H 0.6340 0.8835 0.3176 0.020 Uiso 1 1 calc R . .
C30 C 0.8453(12) 0.8788(5) 0.3243(6) 0.018(3) Uani 1 1 d . . .
H30 H 0.8888 0.8954 0.3668 0.022 Uiso 1 1 calc R . .
C31 C 0.8416(14) 0.8124(6) 0.3224(7) 0.027(3) Uani 1 1 d . . .
C32 C 0.6635(7) 0.8024(3) 0.2243(3) 0.020(3) Uani 1 1 d G . .
C33 C 0.5840(8) 0.7552(2) 0.1959(4) 0.024(3) Uani 1 1 d G . .
H33 H 0.5904 0.7143 0.2136 0.028 Uiso 1 1 calc R . .
C34 C 0.4953(7) 0.7677(3) 0.1415(4) 0.022(3) Uani 1 1 d G . .
C35 C 0.4861(7) 0.8275(3) 0.1156(3) 0.028(3) Uani 1 1 d G . .
C36 C 0.5655(8) 0.8748(3) 0.1440(4) 0.025(3) Uani 1 1 d G . .
H36 H 0.5592 0.9156 0.1262 0.030 Uiso 1 1 calc R . .
C37 C 0.6543(7) 0.8622(3) 0.1983(4) 0.016(3) Uani 1 1 d G . .
C38 C 0.4041(13) 0.7164(6) 0.1143(7) 0.029(3) Uani 1 1 d . . .
H38A H 0.3485 0.7321 0.0760 0.044 Uiso 1 1 calc R . .
H38B H 0.3433 0.7020 0.1499 0.044 Uiso 1 1 calc R . .
H38C H 0.4613 0.6819 0.0992 0.044 Uiso 1 1 calc R . .
C39 C 0.3785(13) 0.8425(6) 0.0622(7) 0.029(3) Uani 1 1 d . . .
H39A H 0.3325 0.8042 0.0475 0.043 Uiso 1 1 calc R . .
H39B H 0.4224 0.8620 0.0235 0.043 Uiso 1 1 calc R . .
H39C H 0.3106 0.8710 0.0809 0.043 Uiso 1 1 calc R . .
C40 C 0.9354(7) 0.7728(3) 0.3654(4) 0.024(3) Uani 1 1 d G . .
C41 C 1.0162(8) 0.8040(2) 0.4132(4) 0.029(3) Uani 1 1 d G . .
H41 H 1.0051 0.8474 0.4194 0.035 Uiso 1 1 calc R . .
C42 C 1.1133(7) 0.7718(3) 0.4520(4) 0.028(3) Uani 1 1 d G . .
H42 H 1.1686 0.7931 0.4847 0.034 Uiso 1 1 calc R . .
C43 C 1.1296(7) 0.7083(3) 0.4430(4) 0.032(3) Uani 1 1 d G . .
H43 H 1.1959 0.6862 0.4695 0.039 Uiso 1 1 calc R . .
C44 C 1.0487(8) 0.6771(2) 0.3952(4) 0.031(3) Uani 1 1 d G . .
H44 H 1.0598 0.6337 0.3891 0.037 Uiso 1 1 calc R . .
C45 C 0.9516(7) 0.7093(3) 0.3564(4) 0.019(3) Uani 1 1 d G . .
O2 O 1.283(3) 0.9867(10) -0.0330(12) 0.076(9) Uani 0.50 1 d P . .
H2 H 1.2703 1.0084 -0.0678 0.114 Uiso 0.50 1 calc PR . .
C46 C 1.404(3) 1.0136(14) 0.0094(17) 0.051(9) Uani 0.50 1 d PU . .
H46A H 1.3949 1.0588 0.0123 0.076 Uiso 0.50 1 calc PR . .
H46B H 1.4914 1.0034 -0.0121 0.076 Uiso 0.50 1 calc PR . .
H46C H 1.4040 0.9958 0.0550 0.076 Uiso 0.50 1 calc PR . .
 
 
_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 2.149(8) . ?
Ir1 C30 2.178(12) . ?
Ir1 C2 2.221(12) . ?
Ir1 C1 2.226(14) . ?
Ir1 C3 2.226(12) . ?
Ir1 C5 2.247(13) . ?
Ir1 C4 2.254(13) . ?
Ir1 P1 2.289(3) . ?
P1 C23 1.813(6) . ?
P1 C11 1.816(6) . ?
P1 C17 1.833(7) . ?
P2 F6 1.508(11) . ?
P2 F5 1.524(11) . ?
P2 F3 1.545(11) . ?
P2 F2 1.544(10) . ?
P2 F4 1.573(12) . ?
P2 F1 1.617(9) . ?
N1 C37 1.436(12) . ?
N1 C29 1.520(13) . ?
N2 C31 1.349(17) . ?
N2 C32 1.466(11) . ?
O1 C45 1.347(10) . ?
C1 C5 1.392(18) . ?
C1 C2 1.439(18) . ?
C1 C6 1.515(18) . ?
C2 C3 1.432(18) . ?
C2 C7 1.490(17) . ?
C3 C4 1.430(18) . ?
C3 C8 1.490(18) . ?
C4 C5 1.415(18) . ?
C4 C9 1.517(17) . ?
C5 C10 1.514(18) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.526(13) . ?
C29 C30 1.488(15) . ?
C30 C31 1.433(16) . ?
C31 C40 1.500(14) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C38 1.509(13) . ?
C35 C36 1.3900 . ?
C35 C39 1.504(13) . ?
C36 C37 1.3900 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
O2 C46 1.55(4) . ?
 
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 C30 64.4(4) . . ?
N1 Ir1 C2 157.3(4) . . ?
C30 Ir1 C2 138.1(5) . . ?
N1 Ir1 C1 119.5(4) . . ?
C30 Ir1 C1 172.1(4) . . ?
C2 Ir1 C1 37.8(5) . . ?
N1 Ir1 C3 147.0(5) . . ?
C30 Ir1 C3 110.1(4) . . ?
C2 Ir1 C3 37.6(5) . . ?
C1 Ir1 C3 62.7(5) . . ?
N1 Ir1 C5 99.8(4) . . ?
C30 Ir1 C5 138.7(5) . . ?
C2 Ir1 C5 61.5(5) . . ?
C1 Ir1 C5 36.3(5) . . ?
C3 Ir1 C5 61.7(5) . . ?
N1 Ir1 C4 111.6(4) . . ?
C30 Ir1 C4 110.8(4) . . ?
C2 Ir1 C4 62.1(5) . . ?
C1 Ir1 C4 61.7(5) . . ?
C3 Ir1 C4 37.2(4) . . ?
C5 Ir1 C4 36.6(5) . . ?
N1 Ir1 P1 90.6(3) . . ?
C30 Ir1 P1 81.7(3) . . ?
C2 Ir1 P1 95.9(4) . . ?
C1 Ir1 P1 104.6(3) . . ?
C3 Ir1 P1 121.6(3) . . ?
C5 Ir1 P1 138.6(4) . . ?
C4 Ir1 P1 157.4(3) . . ?
C23 P1 C11 104.4(4) . . ?
C23 P1 C17 104.0(4) . . ?
C11 P1 C17 104.3(4) . . ?
C23 P1 Ir1 111.9(3) . . ?
C11 P1 Ir1 116.8(3) . . ?
C17 P1 Ir1 114.2(3) . . ?
F6 P2 F5 92.5(11) . . ?
F6 P2 F3 176.9(8) . . ?
F5 P2 F3 89.6(10) . . ?
F6 P2 F2 92.2(9) . . ?
F5 P2 F2 174.8(10) . . ?
F3 P2 F2 85.6(8) . . ?
F6 P2 F4 92.4(8) . . ?
F5 P2 F4 90.2(7) . . ?
F3 P2 F4 89.9(7) . . ?
F2 P2 F4 91.8(7) . . ?
F6 P2 F1 89.7(7) . . ?
F5 P2 F1 90.6(6) . . ?
F3 P2 F1 87.9(6) . . ?
F2 P2 F1 87.2(6) . . ?
F4 P2 F1 177.7(6) . . ?
C37 N1 C29 110.0(9) . . ?
C37 N1 Ir1 118.2(7) . . ?
C29 N1 Ir1 93.7(6) . . ?
C31 N2 C32 132.9(10) . . ?
C5 C1 C2 107.6(12) . . ?
C5 C1 C6 125.4(14) . . ?
C2 C1 C6 126.2(13) . . ?
C5 C1 Ir1 72.7(8) . . ?
C2 C1 Ir1 70.9(8) . . ?
C6 C1 Ir1 130.0(9) . . ?
C3 C2 C1 107.6(11) . . ?
C3 C2 C7 125.6(12) . . ?
C1 C2 C7 126.3(13) . . ?
C3 C2 Ir1 71.4(7) . . ?
C1 C2 Ir1 71.3(7) . . ?
C7 C2 Ir1 129.3(9) . . ?
C4 C3 C2 107.5(11) . . ?
C4 C3 C8 126.1(12) . . ?
C2 C3 C8 125.4(12) . . ?
C4 C3 Ir1 72.5(7) . . ?
C2 C3 Ir1 71.0(7) . . ?
C8 C3 Ir1 130.6(9) . . ?
C5 C4 C3 107.5(11) . . ?
C5 C4 C9 126.9(13) . . ?
C3 C4 C9 124.9(12) . . ?
C5 C4 Ir1 71.4(7) . . ?
C3 C4 Ir1 70.3(7) . . ?
C9 C4 Ir1 131.2(9) . . ?
C1 C5 C4 109.8(13) . . ?
C1 C5 C10 125.8(13) . . ?
C4 C5 C10 124.3(13) . . ?
C1 C5 Ir1 71.0(8) . . ?
C4 C5 Ir1 72.0(8) . . ?
C10 C5 Ir1 126.4(9) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 118.0(4) . . ?
C16 C11 P1 121.9(4) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P1 119.4(5) . . ?
C22 C17 P1 120.5(5) . . ?
C19 C18 C17 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C17 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P1 122.2(4) . . ?
C28 C23 P1 117.6(4) . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 C29 117.5(6) . . ?
C23 C28 C29 122.3(6) . . ?
C30 C29 N1 100.1(8) . . ?
C30 C29 C28 118.5(9) . . ?
N1 C29 C28 107.7(9) . . ?
C31 C30 C29 115.4(10) . . ?
C31 C30 Ir1 107.4(8) . . ?
C29 C30 Ir1 93.4(7) . . ?
N2 C31 C30 121.2(12) . . ?
N2 C31 C40 116.2(10) . . ?
C30 C31 C40 122.6(11) . . ?
C33 C32 C37 120.0 . . ?
C33 C32 N2 113.8(6) . . ?
C37 C32 N2 126.2(6) . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C38 118.9(7) . . ?
C35 C34 C38 121.0(7) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C39 119.8(7) . . ?
C34 C35 C39 119.8(7) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 N1 118.1(6) . . ?
C32 C37 N1 121.7(6) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C31 116.0(7) . . ?
C45 C40 C31 123.8(7) . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
O1 C45 C44 117.2(6) . . ?
O1 C45 C40 122.8(6) . . ?
C44 C45 C40 120.0 . . ?
 
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
N1 H1N Cl1  0.93 2.34 3.259(12) 171.6 2_655
O1 H1O N2  0.84 1.88 2.628(12) 146.8 .
 
_diffrn_measured_fraction_theta_max    0.980
_diffrn_reflns_theta_full              25.02
_diffrn_measured_fraction_theta_full   0.980
_refine_diff_density_max    1.240
_refine_diff_density_min   -1.209
_refine_diff_density_rms    0.204
