#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/54/2205493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205493
loop_
_publ_author_name
'Wang, Yuanmin'
'Teng, Feng'
'Tang, Aiwei'
'Wang, Yongsheng'
'Xu, Xurong'
_publ_section_title
;Chlorobis[2-(2-pyridyl)phenyl-κ²N,C¹](triphenylphosphine-κP)iridium(III)
 dichloromethane sesquisolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m778
_journal_page_last               m780
_journal_paper_doi               10.1107/S1600536805008913
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ir (C11 H8 N)2 Cl (C18 H15 P)], 1.5C H2 Cl2'
_chemical_formula_moiety         'C40 H31 Cl Ir N2 P, 1.5C H2 Cl2'
_chemical_formula_sum            'C41.5 H34 Cl4 Ir N2 P'
_chemical_formula_weight         925.68
_chemical_name_systematic
;
Chlorobis[2-(2-pyridyl)phenyl-κ²N,C¹](triphenylphosphine-
\kP)iridium(III)--dichloromethane (2/3)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.128(2)
_cell_length_b                   15.038(3)
_cell_length_c                   24.586(5)
_cell_measurement_reflns_used    23091
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.45
_cell_volume                     3691.0(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrisck, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrisck, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12219
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.984
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.110
_refine_diff_density_min         -2.756
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0617P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4616
_reflns_number_total             6481
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6165.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205493
_cod_database_fobs_code          2205493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ir1 0.24759(3) 0.108667(19) 0.167964(12) 0.02834(13) Uani d . 1 Ir
Cl1 0.48055(18) 0.14616(14) 0.21394(9) 0.0404(5) Uani d . 1 Cl
Cl2 0.6229(4) 0.6365(3) 0.10660(15) 0.1131(13) Uani d . 1 Cl
Cl3 0.3407(4) 0.6283(3) 0.10448(19) 0.1298(16) Uani d . 1 Cl
Cl4 0.1361(5) 0.4958(3) -0.0158(2) 0.1438(16) Uiso d D 1 Cl
P4 0.24985(18) 0.23492(13) 0.10673(8) 0.0288(4) Uani d . 1 P
N1 0.3224(5) 0.0151(4) 0.1211(3) 0.0336(15) Uani d . 1 N
N2 0.1563(6) 0.1855(4) 0.2193(3) 0.0348(15) Uani d . 1 N
C1 0.4094(7) 0.2663(5) 0.0855(3) 0.0338(18) Uani d . 1 C
C2 0.4259(7) 0.3510(5) 0.0654(3) 0.0376(19) Uani d . 1 C
H2 0.3548 0.3926 0.0636 0.045 Uiso calc R 1 H
C3 0.5434(8) 0.3765(6) 0.0481(4) 0.045(2) Uani d . 1 C
H3 0.5530 0.4352 0.0350 0.054 Uiso calc R 1 H
C4 0.6460(8) 0.3162(6) 0.0499(3) 0.044(2) Uani d . 1 C
H4 0.7262 0.3330 0.0374 0.053 Uiso calc R 1 H
C5 0.6333(7) 0.2323(6) 0.0696(3) 0.042(2) Uani d . 1 C
H5 0.7043 0.1907 0.0706 0.051 Uiso calc R 1 H
C6 0.5151(7) 0.2077(5) 0.0883(3) 0.0365(19) Uani d . 1 C
H6 0.5078 0.1499 0.1031 0.044 Uiso calc R 1 H
C7 0.2083(7) 0.3391(5) 0.1380(3) 0.0311(17) Uani d . 1 C
C8 0.3078(9) 0.3779(5) 0.1765(4) 0.045(2) Uani d . 1 C
H8 0.3944 0.3517 0.1836 0.054 Uiso calc R 1 H
C9 0.2830(10) 0.4539(6) 0.2047(4) 0.057(2) Uani d . 1 C
H9 0.3518 0.4790 0.2314 0.068 Uiso calc R 1 H
C10 0.1585(11) 0.4932(7) 0.1942(5) 0.072(3) Uani d . 1 C
H10 0.1403 0.5454 0.2135 0.087 Uiso calc R 1 H
C11 0.0625(10) 0.4562(7) 0.1559(4) 0.063(3) Uani d . 1 C
H11 -0.0224 0.4845 0.1474 0.075 Uiso calc R 1 H
C12 0.0847(9) 0.3788(6) 0.1291(4) 0.052(2) Uani d . 1 C
H12 0.0136 0.3526 0.1041 0.062 Uiso calc R 1 H
C13 0.1362(7) 0.2315(5) 0.0396(3) 0.0326(18) Uani d . 1 C
C14 0.1772(8) 0.2509(6) -0.0105(3) 0.044(2) Uani d . 1 C
H14 0.2680 0.2666 -0.0107 0.052 Uiso calc R 1 H
C15 0.0892(9) 0.2479(6) -0.0597(4) 0.054(2) Uani d . 1 C
H15 0.1195 0.2613 -0.0933 0.065 Uiso calc R 1 H
C16 -0.0442(9) 0.2252(6) -0.0601(4) 0.055(3) Uani d . 1 C
H16 -0.1053 0.2235 -0.0939 0.066 Uiso calc R 1 H
C17 -0.0868(8) 0.2054(6) -0.0118(3) 0.045(2) Uani d . 1 C
H17 -0.1779 0.1903 -0.0120 0.054 Uiso calc R 1 H
C18 0.0027(7) 0.2073(6) 0.0378(4) 0.045(2) Uani d . 1 C
H18 -0.0278 0.1918 0.0711 0.054 Uiso calc R 1 H
C19 0.3309(8) 0.0189(6) 0.0666(3) 0.0376(19) Uani d . 1 C
H19 0.2967 0.0706 0.0468 0.045 Uiso calc R 1 H
C20 0.3836(8) -0.0445(6) 0.0384(4) 0.051(2) Uani d . 1 C
H20 0.3850 -0.0378 0.0001 0.061 Uiso calc R 1 H
C21 0.4353(9) -0.1189(7) 0.0660(4) 0.055(3) Uani d . 1 C
H21 0.4778 -0.1631 0.0474 0.066 Uiso calc R 1 H
C22 0.4256(8) -0.1293(6) 0.1201(4) 0.050(2) Uani d . 1 C
H22 0.4610 -0.1814 0.1390 0.060 Uiso calc R 1 H
C23 0.3634(7) -0.0636(5) 0.1489(4) 0.037(2) Uani d . 1 C
C24 0.3340(7) -0.0692(5) 0.2035(3) 0.0340(18) Uani d . 1 C
C25 0.3664(7) -0.1435(6) 0.2372(4) 0.044(2) Uani d . 1 C
H25 0.4112 -0.1926 0.2242 0.053 Uiso calc R 1 H
C26 0.3334(8) -0.1453(6) 0.2894(4) 0.047(2) Uani d . 1 C
H26 0.3576 -0.1950 0.3128 0.057 Uiso calc R 1 H
C27 0.2649(8) -0.0746(6) 0.3075(4) 0.050(2) Uani d . 1 C
H27 0.2405 -0.0760 0.3432 0.060 Uiso calc R 1 H
C28 0.2320(8) -0.0011(6) 0.2732(4) 0.044(2) Uani d . 1 C
H28 0.1829 0.0462 0.2859 0.052 Uiso calc R 1 H
C29 0.2677(7) 0.0052(5) 0.2219(3) 0.0334(18) Uani d . 1 C
C30 0.2177(9) 0.2429(6) 0.2576(4) 0.047(2) Uani d . 1 C
H30 0.3125 0.2471 0.2625 0.057 Uiso calc R 1 H
C31 0.1518(11) 0.2954(7) 0.2897(4) 0.063(3) Uani d . 1 C
H31 0.1994 0.3356 0.3157 0.075 Uiso calc R 1 H
C32 0.0134(11) 0.2883(7) 0.2834(4) 0.065(3) Uani d . 1 C
H32 -0.0358 0.3257 0.3038 0.078 Uiso calc R 1 H
C33 -0.0509(10) 0.2273(7) 0.2477(4) 0.061(3) Uani d . 1 C
H33 -0.1450 0.2196 0.2446 0.073 Uiso calc R 1 H
C34 0.0206(8) 0.1762(6) 0.2155(3) 0.040(2) Uani d . 1 C
C35 -0.0353(8) 0.1101(6) 0.1749(4) 0.045(2) Uani d . 1 C
C36 -0.1716(8) 0.0852(7) 0.1635(5) 0.061(3) Uani d . 1 C
H36 -0.2333 0.1133 0.1832 0.073 Uiso calc R 1 H
C37 -0.2170(9) 0.0224(8) 0.1253(5) 0.071(3) Uani d . 1 C
H37 -0.3086 0.0052 0.1194 0.085 Uiso calc R 1 H
C38 -0.1293(9) -0.0164(6) 0.0949(4) 0.061(3) Uani d . 1 C
H38 -0.1614 -0.0594 0.0675 0.073 Uiso calc R 1 H
C39 0.0058(8) 0.0070(6) 0.1041(4) 0.050(2) Uani d . 1 C
H39 0.0654 -0.0210 0.0834 0.060 Uiso calc R 1 H
C40 0.0546(8) 0.0714(5) 0.1436(3) 0.0362(19) Uani d . 1 C
C41 0.4973(11) 0.5900(8) 0.1377(5) 0.078(3) Uani d . 1 C
H41A 0.5108 0.6067 0.1772 0.093 Uiso calc R 1 H
H41B 0.5008 0.5243 0.1353 0.093 Uiso calc R 1 H
C42 0.0253(19) 0.5431(16) 0.0216(9) 0.093(8) Uiso d PD 0.50 C
H42A 0.0196 0.6071 0.0122 0.111 Uiso calc PR 0.50 H
H42B 0.0662 0.5389 0.0610 0.111 Uiso calc PR 0.50 H
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C40 Ir1 C29 . . 88.1(3) y
C40 Ir1 N1 . . 94.2(3) y
C29 Ir1 N1 . . 80.5(3) y
C40 Ir1 N2 . . 79.9(3) y
C29 Ir1 N2 . . 92.0(3) y
N1 Ir1 N2 . . 170.7(2) y
C40 Ir1 P4 . . 98.2(2) y
C29 Ir1 P4 . . 173.7(2) y
N1 Ir1 P4 . . 98.41(19) y
N2 Ir1 P4 . . 89.64(18) y
C40 Ir1 Cl1 . . 170.3(2) y
C29 Ir1 Cl1 . . 83.9(2) y
N1 Ir1 Cl1 . . 89.93(16) y
N2 Ir1 Cl1 . . 94.81(18) y
P4 Ir1 Cl1 . . 89.84(7) y
C42 Cl4 C42 . 3_565 59.2(13) ?
C7 P4 C1 . . 100.1(3) ?
C7 P4 C13 . . 104.3(3) ?
C1 P4 C13 . . 101.4(4) ?
C7 P4 Ir1 . . 112.5(3) ?
C1 P4 Ir1 . . 118.5(2) ?
C13 P4 Ir1 . . 117.6(2) ?
C19 N1 C23 . . 117.1(7) ?
C19 N1 Ir1 . . 128.2(5) ?
C23 N1 Ir1 . . 114.6(6) ?
C30 N2 C34 . . 116.9(7) ?
C30 N2 Ir1 . . 126.1(6) ?
C34 N2 Ir1 . . 117.0(5) ?
C6 C1 C2 . . 117.8(7) ?
C6 C1 P4 . . 122.2(6) ?
C2 C1 P4 . . 120.0(6) ?
C3 C2 C1 . . 121.7(8) ?
C3 C2 H2 . . 119.1 ?
C1 C2 H2 . . 119.1 ?
C4 C3 C2 . . 119.4(8) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C5 C4 C3 . . 120.4(8) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 119.8(8) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C1 C6 C5 . . 120.9(8) ?
C1 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
C12 C7 C8 . . 117.6(7) ?
C12 C7 P4 . . 125.2(6) ?
C8 C7 P4 . . 117.1(6) ?
C9 C8 C7 . . 121.1(8) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C10 C9 C8 . . 120.0(9) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C11 C10 C9 . . 118.8(9) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C10 C11 C12 . . 121.7(9) ?
C10 C11 H11 . . 119.2 ?
C12 C11 H11 . . 119.2 ?
C7 C12 C11 . . 120.8(9) ?
C7 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C18 C13 C14 . . 117.2(7) ?
C18 C13 P4 . . 119.4(6) ?
C14 C13 P4 . . 123.4(6) ?
C15 C14 C13 . . 121.6(8) ?
C15 C14 H14 . . 119.2 ?
C13 C14 H14 . . 119.2 ?
C14 C15 C16 . . 119.9(9) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C17 C16 C15 . . 119.8(8) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 120.3(8) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C13 C18 C17 . . 121.2(8) ?
C13 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
C20 C19 N1 . . 125.2(8) ?
C20 C19 H19 . . 117.4 ?
N1 C19 H19 . . 117.4 ?
C19 C20 C21 . . 118.6(9) ?
C19 C20 H20 . . 120.7 ?
C21 C20 H20 . . 120.7 ?
C20 C21 C22 . . 119.7(9) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C21 C22 C23 . . 121.2(9) ?
C21 C22 H22 . . 119.4 ?
C23 C22 H22 . . 119.4 ?
N1 C23 C22 . . 117.8(8) ?
N1 C23 C24 . . 114.8(7) ?
C22 C23 C24 . . 127.5(8) ?
C25 C24 C29 . . 121.4(8) ?
C25 C24 C23 . . 122.6(8) ?
C29 C24 C23 . . 116.0(7) ?
C26 C25 C24 . . 119.8(8) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C27 C26 C25 . . 119.8(8) ?
C27 C26 H26 . . 120.1 ?
C25 C26 H26 . . 120.1 ?
C26 C27 C28 . . 119.7(9) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C29 C28 C27 . . 122.5(9) ?
C29 C28 H28 . . 118.7 ?
C27 C28 H28 . . 118.7 ?
C28 C29 C24 . . 116.7(8) ?
C28 C29 Ir1 . . 129.8(6) ?
C24 C29 Ir1 . . 113.4(6) ?
N2 C30 C31 . . 124.0(9) ?
N2 C30 H30 . . 118.0 ?
C31 C30 H30 . . 118.0 ?
C30 C31 C32 . . 118.2(10) ?
C30 C31 H31 . . 120.9 ?
C32 C31 H31 . . 120.9 ?
C33 C32 C31 . . 119.4(10) ?
C33 C32 H32 . . 120.3 ?
C31 C32 H32 . . 120.3 ?
C32 C33 C34 . . 120.1(10) ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
N2 C34 C33 . . 121.2(9) ?
N2 C34 C35 . . 112.7(7) ?
C33 C34 C35 . . 126.0(8) ?
C36 C35 C40 . . 118.8(9) ?
C36 C35 C34 . . 124.8(9) ?
C40 C35 C34 . . 116.3(7) ?
C37 C36 C35 . . 121.8(10) ?
C37 C36 H36 . . 119.1 ?
C35 C36 H36 . . 119.1 ?
C36 C37 C38 . . 119.7(9) ?
C36 C37 H37 . . 120.2 ?
C38 C37 H37 . . 120.2 ?
C37 C38 C39 . . 120.5(10) ?
C37 C38 H38 . . 119.7 ?
C39 C38 H38 . . 119.7 ?
C38 C39 C40 . . 120.6(9) ?
C38 C39 H39 . . 119.7 ?
C40 C39 H39 . . 119.7 ?
C39 C40 C35 . . 118.5(8) ?
C39 C40 Ir1 . . 127.3(7) ?
C35 C40 Ir1 . . 113.8(6) ?
Cl2 C41 Cl3 . . 109.5(6) ?
Cl2 C41 H41A . . 109.8 ?
Cl3 C41 H41A . . 109.8 ?
Cl2 C41 H41B . . 109.8 ?
Cl3 C41 H41B . . 109.8 ?
H41A C41 H41B . . 108.2 ?
Cl4 C42 Cl4 . 3_565 120.8(13) ?
Cl4 C42 H42A . . 107.1 ?
Cl4 C42 H42A 3_565 . 107.1 ?
Cl4 C42 H42B . . 107.1 ?
Cl4 C42 H42B 3_565 . 107.1 ?
H42A C42 H42B . . 106.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C40 . 2.024(7) y
Ir1 C29 . 2.031(8) y
Ir1 N1 . 2.043(6) y
Ir1 N2 . 2.044(6) y
Ir1 P4 . 2.426(2) y
Ir1 Cl1 . 2.5028(19) y
Cl2 C41 . 1.738(12) ?
Cl3 C41 . 1.754(12) ?
Cl4 C42 . 1.721(10) ?
Cl4 C42 3_565 1.72(2) ?
P4 C7 . 1.825(8) ?
P4 C1 . 1.842(8) ?
P4 C13 . 1.846(7) ?
N1 C19 . 1.360(10) ?
N1 C23 . 1.394(10) ?
N2 C30 . 1.348(10) ?
N2 C34 . 1.369(10) ?
C1 C6 . 1.379(10) ?
C1 C2 . 1.386(11) ?
C2 C3 . 1.384(11) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.374(11) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.365(11) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.402(11) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C12 . 1.371(10) ?
C7 C8 . 1.390(11) ?
C8 C9 . 1.381(12) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.378(13) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.353(13) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.375(12) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C18 . 1.394(10) ?
C13 C14 . 1.396(11) ?
C14 C15 . 1.376(11) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.392(12) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.362(12) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.393(11) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.341(11) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.365(13) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.360(13) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.423(12) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.427(11) ?
C24 C25 . 1.396(11) ?
C24 C29 . 1.417(11) ?
C25 C26 . 1.380(12) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.384(13) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.395(11) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.374(11) ?
C28 H28 . 0.9500 ?
C30 C31 . 1.368(12) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.388(14) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.358(14) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.390(12) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.456(12) ?
C35 C36 . 1.412(12) ?
C35 C40 . 1.412(12) ?
C36 C37 . 1.358(15) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.383(15) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.394(11) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.401(11) ?
C39 H39 . 0.9500 ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 Cl4 3_565 1.72(2) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
