#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:19:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180257 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/43/7114393.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7114393
loop_
_publ_author_name
'Carmona, Daniel'
'Ferrer, Joaquina'
'Lorenzo, Mónica'
'Santander, Manuel'
'Ponz, Sergio'
'Lahoz, Fernando J.'
'López, José A.'
'Oro, Luis A.'
_publ_section_title
;
 Diastereoselective formation of chiral iridium hydrides containing the
 chiral P,N-chelate ligand
 (4S)-2-(2-(diphenylphosphino)phenyl)-4-isopropyl-1,3-oxazolineElectronic
 supplementary information (ESI) available: selected analytical and
 spectroscopic data for 1. See http://www.rsc.org/suppdata/cc/b2/b200518b/
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              870
_journal_paper_doi               10.1039/b200518b
_journal_year                    2002
_chemical_formula_moiety         'C42 H41 Cl Ir N O P2, 0.5(C D Cl3)'
_chemical_formula_sum            'C42.5 H41 Cl2.5 D0.5 Ir N O P2'
_chemical_formula_weight         925.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.371(2)
_cell_length_b                   18.477(3)
_cell_length_c                   23.918(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12.5
_cell_volume                     7676.8(17)
_computing_cell_refinement       'XSCANS v. 2.1 (Siemens)'
_computing_data_collection       'XSCANS v. 2.1 (Siemens)'
_computing_data_reduction        'XSCANS v. 2.1 (Siemens)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus Mo sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9427
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        1.99
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  0.3923
_exptl_absorpt_correction_T_min  0.2778
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details
;
Azimuthal psi-scans of 24 reflections at 10° intervals.
Data corrected with the program: XPREP, SHELXTL v. 5 (Siemens)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                3845
_reflns_number_total             6722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200518b.txt
_cod_data_source_block           compound2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7676.8(16)
_cod_original_sg_symbol_H-M      I222
_cod_database_code               7114393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
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
Ir Ir 0.24691(2) 0.770265(14) 0.75037(2) 0.01985(8) Uani 1 1 d .
H0 H 0.33289(2) 0.773698(14) 0.75041(2) 0.060 Uiso 1 1 d R
H1 H 0.26089(2) 0.688599(14) 0.74011(2) 0.060 Uiso 1 1 d R
Cl Cl 0.21033(14) 0.90084(13) 0.76163(8) 0.0305(6) Uani 1 1 d .
P1 P 0.24317(18) 0.77213(16) 0.65419(11) 0.0204(7) Uani 1 1 d .
P2 P 0.2582(2) 0.75924(16) 0.84446(12) 0.0229(7) Uani 1 1 d .
C1 C 0.3261(7) 0.8138(8) 0.6200(5) 0.022(3) Uani 1 1 d .
C2 C 0.3558(7) 0.8790(6) 0.6419(4) 0.021(3) Uani 1 1 d .
H2 H 0.3341 0.8993 0.6748 0.042(5) Uiso 1 1 calc R
C3 C 0.4159(8) 0.9131(8) 0.6156(5) 0.036(3) Uani 1 1 d .
H3 H 0.4346 0.9578 0.6298 0.042(5) Uiso 1 1 calc R
C4 C 0.4502(7) 0.8821(9) 0.5675(5) 0.038(4) Uani 1 1 d .
H4 H 0.4932 0.9047 0.5503 0.042(5) Uiso 1 1 calc R
C5 C 0.4211(7) 0.8206(8) 0.5465(4) 0.050(3) Uani 1 1 d .
H5 H 0.4426 0.8019 0.5130 0.042(5) Uiso 1 1 calc R
C6 C 0.3603(6) 0.7825(6) 0.5720(4) 0.038(3) Uani 1 1 d .
H6 H 0.3429 0.7375 0.5576 0.042(5) Uiso 1 1 calc R
C7 C 0.2391(8) 0.6830(6) 0.6195(4) 0.025(3) Uani 1 1 d .
C8 C 0.1904(6) 0.6679(7) 0.5750(4) 0.027(3) Uani 1 1 d .
H8 H 0.1559 0.7037 0.5614 0.042(5) Uiso 1 1 calc R
C9 C 0.1930(8) 0.5999(7) 0.5506(5) 0.033(3) Uani 1 1 d .
H9 H 0.1611 0.5901 0.5193 0.042(5) Uiso 1 1 calc R
C10 C 0.2408(9) 0.5457(6) 0.5709(4) 0.040(3) Uani 1 1 d .
H10 H 0.2393 0.4986 0.5550 0.042(5) Uiso 1 1 calc R
C11 C 0.2919(9) 0.5616(7) 0.6155(5) 0.050(4) Uani 1 1 d .
H11 H 0.3274 0.5267 0.6289 0.042(5) Uiso 1 1 calc R
C12 C 0.2877(8) 0.6308(7) 0.6388(4) 0.039(3) Uani 1 1 d U
H12 H 0.3203 0.6420 0.6695 0.042(5) Uiso 1 1 calc R
C13 C 0.1655(7) 0.8239(7) 0.6206(4) 0.023(3) Uani 1 1 d .
C14 C 0.1675(8) 0.8424(8) 0.5629(5) 0.036(4) Uani 1 1 d .
H14 H 0.2102 0.8265 0.5413 0.042(5) Uiso 1 1 calc R
C15 C 0.1120(9) 0.8814(8) 0.5370(5) 0.041(4) Uani 1 1 d .
H15 H 0.1163 0.8933 0.4985 0.042(5) Uiso 1 1 calc R
C16 C 0.0491(8) 0.9036(7) 0.5680(5) 0.038(3) Uani 1 1 d .
H16 H 0.0102 0.9324 0.5511 0.042(5) Uiso 1 1 calc R
C17 C 0.0427(6) 0.8833(7) 0.6245(4) 0.039(3) Uani 1 1 d .
H17 H -0.0020 0.8955 0.6454 0.042(5) Uiso 1 1 calc R
C18 C 0.1027(6) 0.8452(5) 0.6495(4) 0.026(2) Uani 1 1 d .
H18 H 0.0993 0.8338 0.6882 0.042(5) Uiso 1 1 calc R
C19 C 0.3432(7) 0.7995(7) 0.8788(4) 0.019(3) Uani 1 1 d .
C20 C 0.3967(6) 0.7582(6) 0.9058(4) 0.036(3) Uani 1 1 d .
H20 H 0.3891 0.7074 0.9089 0.042(5) Uiso 1 1 calc R
C21 C 0.4619(6) 0.7895(6) 0.9288(5) 0.044(3) Uani 1 1 d .
H21 H 0.4995 0.7606 0.9471 0.042(5) Uiso 1 1 calc R
C22 C 0.4713(8) 0.8652(9) 0.9245(5) 0.043(4) Uani 1 1 d .
H22 H 0.5149 0.8878 0.9409 0.042(5) Uiso 1 1 calc R
C23 C 0.4199(9) 0.9046(8) 0.8978(5) 0.042(4) Uani 1 1 d .
H23 H 0.4275 0.9554 0.8943 0.042(5) Uiso 1 1 calc R
C24 C 0.3522(8) 0.8717(7) 0.8738(4) 0.033(3) Uani 1 1 d .
H24 H 0.3148 0.9003 0.8549 0.042(5) Uiso 1 1 calc R
C25 C 0.2562(7) 0.6684(6) 0.8730(4) 0.022(3) Uani 1 1 d U
C26 C 0.2175(7) 0.6519(6) 0.9226(4) 0.031(3) Uani 1 1 d .
H26 H 0.1922 0.6893 0.9427 0.042(5) Uiso 1 1 calc R
C27 C 0.2158(9) 0.5806(7) 0.9432(5) 0.047(5) Uani 1 1 d .
H27 H 0.1885 0.5701 0.9767 0.042(5) Uiso 1 1 calc R
C28 C 0.2536(10) 0.5252(7) 0.9149(5) 0.049(4) Uani 1 1 d .
H28 H 0.2524 0.4770 0.9286 0.042(5) Uiso 1 1 calc R
C29 C 0.2928(8) 0.5417(6) 0.8667(5) 0.042(3) Uani 1 1 d .
H29 H 0.3191 0.5043 0.8473 0.042(5) Uiso 1 1 calc R
C30 C 0.2950(8) 0.6139(6) 0.8450(5) 0.039(3) Uani 1 1 d .
H30 H 0.3227 0.6242 0.8117 0.042(5) Uiso 1 1 calc R
C31 C 0.1748(8) 0.7992(7) 0.8783(5) 0.029(3) Uani 1 1 d .
C32 C 0.1001(6) 0.7932(6) 0.8566(4) 0.031(2) Uani 1 1 d .
C33 C 0.0379(6) 0.8216(7) 0.8843(4) 0.042(3) Uani 1 1 d .
H33 H -0.0125 0.8152 0.8696 0.042(5) Uiso 1 1 calc R
C34 C 0.0487(8) 0.8605(9) 0.9347(6) 0.056(5) Uani 1 1 d .
H34 H 0.0055 0.8803 0.9536 0.042(5) Uiso 1 1 calc R
C35 C 0.1208(9) 0.8699(8) 0.9563(5) 0.043(4) Uani 1 1 d .
H35 H 0.1280 0.8976 0.9894 0.042(5) Uiso 1 1 calc R
C36 C 0.1837(8) 0.8385(7) 0.9295(5) 0.030(3) Uani 1 1 d .
H36 H 0.2335 0.8433 0.9455 0.042(5) Uiso 1 1 calc R
N N 0.1297(4) 0.7378(4) 0.7644(2) 0.0265(19) Uani 1 1 d U
C37 C 0.0821(6) 0.7515(5) 0.8044(4) 0.029(2) Uani 1 1 d .
O O 0.0109(4) 0.7264(4) 0.8014(3) 0.0404(19) Uani 1 1 d .
C38 C 0.0040(5) 0.6956(6) 0.7463(6) 0.048(3) Uani 1 1 d .
H38A H -0.0221 0.7294 0.7204 0.042(5) Uiso 1 1 calc R
H38B H -0.0247 0.6494 0.7473 0.042(5) Uiso 1 1 calc R
C39 C 0.0874(6) 0.6838(6) 0.7294(4) 0.031(2) Uani 1 1 d .
H39 H 0.0935 0.6973 0.6892 0.042(5) Uiso 1 1 calc R
C40 C 0.1218(6) 0.6082(5) 0.7383(4) 0.037(3) Uani 1 1 d .
H40 H 0.1791 0.6122 0.7356 0.042(5) Uiso 1 1 calc R
C41 C 0.0940(9) 0.5543(7) 0.6933(5) 0.059(4) Uani 1 1 d .
H41A H 0.0377 0.5508 0.6945 0.042(12) Uiso 1 1 calc R
H41B H 0.1165 0.5065 0.7005 0.042(12) Uiso 1 1 calc R
H41C H 0.1101 0.5712 0.6563 0.042(12) Uiso 1 1 calc R
C42 C 0.1013(8) 0.5756(6) 0.7968(5) 0.049(4) Uani 1 1 d .
H42A H 0.1083 0.6126 0.8257 0.042(12) Uiso 1 1 calc R
H42B H 0.1351 0.5344 0.8046 0.042(12) Uiso 1 1 calc R
H42C H 0.0475 0.5594 0.7968 0.042(12) Uiso 1 1 calc R
C50A C -0.0250(11) 0.0024(8) 0.2167(4) 0.076(11) Uiso 0.06(3) 1 d PD
C50B C 0.0286(10) 0.0341(7) 0.2108(4) 0.076(11) Uiso 0.44(3) 1 d PD
Cl50 Cl 0.0000 0.0000 0.1468(2) 0.103(2) Uani 1 2 d SD
Cl51 Cl -0.0411(5) 0.0907(5) 0.2376(3) 0.098(4) Uani 0.50 1 d PD
Cl52 Cl 0.0474(8) -0.0363(5) 0.2560(4) 0.149(6) Uani 0.50 1 d PD
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
H0 Ir H1 83.4 . .
H0 Ir N 163.4(2) . .
H1 Ir N 84.3(2) . .
H0 Ir P2 85.22(9) . .
H1 Ir P2 93.21(8) . .
N Ir P2 84.34(18) . .
H0 Ir P1 91.62(8) . .
H1 Ir P1 81.99(7) . .
N Ir P1 97.70(17) . .
P2 Ir P1 174.55(11) . .
H0 Ir Cl 102.24(6) . .
H1 Ir Cl 173.71(5) . .
N Ir Cl 90.7(2) . .
P2 Ir Cl 90.10(9) . .
P1 Ir Cl 94.92(9) . .
C1 P1 C13 99.5(5) . .
C1 P1 C7 101.8(6) . .
C13 P1 C7 103.9(6) . .
C1 P1 Ir 115.6(4) . .
C13 P1 Ir 117.7(4) . .
C7 P1 Ir 115.9(3) . .
C25 P2 C31 101.1(6) . .
C25 P2 C19 102.8(6) . .
C31 P2 C19 106.0(5) . .
C25 P2 Ir 117.1(3) . .
C31 P2 Ir 109.7(4) . .
C19 P2 Ir 118.3(4) . .
C2 C1 C6 119.8(11) . .
C2 C1 P1 118.7(9) . .
C6 C1 P1 121.5(10) . .
C3 C2 C1 120.0(11) . .
C2 C3 C4 120.4(13) . .
C5 C4 C3 119.3(12) . .
C4 C5 C6 122.9(10) . .
C5 C6 C1 117.5(11) . .
C12 C7 C8 119.6(11) . .
C12 C7 P1 117.2(9) . .
C8 C7 P1 123.2(9) . .
C9 C8 C7 119.0(11) . .
C8 C9 C10 121.8(11) . .
C9 C10 C11 119.1(11) . .
C12 C11 C10 117.3(12) . .
C7 C12 C11 123.0(12) . .
C18 C13 C14 116.5(11) . .
C18 C13 P1 121.4(8) . .
C14 C13 P1 122.1(10) . .
C15 C14 C13 123.8(13) . .
C14 C15 C16 118.3(12) . .
C15 C16 C17 119.9(12) . .
C18 C17 C16 119.2(10) . .
C13 C18 C17 122.2(10) . .
C24 C19 C20 121.1(13) . .
C24 C19 P2 116.8(10) . .
C20 C19 P2 122.0(10) . .
C19 C20 C21 120.7(11) . .
C20 C21 C22 118.6(11) . .
C23 C22 C21 120.3(14) . .
C22 C23 C24 120.8(15) . .
C19 C24 C23 118.4(13) . .
C30 C25 C26 119.0(11) . .
C30 C25 P2 118.9(9) . .
C26 C25 P2 122.1(9) . .
C25 C26 C27 120.8(11) . .
C28 C27 C26 120.5(12) . .
C29 C28 C27 118.7(12) . .
C28 C29 C30 121.6(12) . .
C25 C30 C29 119.3(12) . .
C32 C31 C36 117.1(11) . .
C32 C31 P2 122.8(9) . .
C36 C31 P2 120.1(10) . .
C33 C32 C31 121.3(10) . .
C33 C32 C37 115.8(9) . .
C31 C32 C37 122.8(9) . .
C32 C33 C34 120.0(11) . .
C35 C34 C33 120.6(12) . .
C34 C35 C36 119.4(12) . .
C35 C36 C31 121.4(12) . .
C37 N C39 103.3(7) . .
C37 N Ir 132.0(6) . .
C39 N Ir 124.4(5) . .
N C37 O 119.4(8) . .
N C37 C32 125.7(9) . .
O C37 C32 114.8(8) . .
C37 O C38 105.4(7) . .
O C38 C39 102.8(7) . .
N C39 C38 102.9(8) . .
N C39 C40 109.8(8) . .
C38 C39 C40 117.7(9) . .
C39 C40 C41 111.7(9) . .
C39 C40 C42 112.7(8) . .
C41 C40 C42 107.7(8) . .
C50B C50A C50A 89(2) 2 2
C50B C50A C50B 124(2) 2 .
C50A C50A C50B 38.7(19) 2 .
C50B C50A Cl52 130(2) 2 2
C50A C50A Cl52 112(2) 2 2
C50B C50A Cl52 95.5(15) . 2
C50B C50A Cl52 76.7(18) 2 .
C50A C50A Cl52 39.9(9) 2 .
C50B C50A Cl52 71.1(9) . .
Cl52 C50A Cl52 91.4(14) 2 .
C50B C50A Cl50 78.5(11) 2 .
C50A C50A Cl50 75.3(6) 2 .
C50B C50A Cl50 71.3(9) . .
Cl52 C50A Cl50 149.0(12) 2 .
Cl52 C50A Cl50 109.5(8) . .
C50B C50A Cl51 165(2) 2 .
C50A C50A Cl51 105(2) 2 .
C50B C50A Cl51 71.0(9) . .
Cl52 C50A Cl51 39.2(8) 2 .
Cl52 C50A Cl51 110.5(9) . .
Cl50 C50A Cl51 110.2(8) . .
C50B C50A Cl51 46.1(16) 2 2
C50A C50A Cl51 51.7(15) 2 2
C50B C50A Cl51 90.2(10) . 2
Cl52 C50A Cl51 114.4(10) 2 2
Cl52 C50A Cl51 31.0(5) . 2
Cl50 C50A Cl51 94.1(6) . 2
Cl51 C50A Cl51 141.4(9) . 2
C50A C50B C50A 52(2) 2 .
C50A C50B C50B 34.8(17) 2 2
C50A C50B C50B 20.9(8) . 2
C50A C50B Cl52 80.0(19) 2 2
C50A C50B Cl52 44.2(9) . 2
C50B C50B Cl52 62.7(9) 2 2
C50A C50B Cl51 117(2) 2 .
C50A C50B Cl51 71.5(8) . .
C50B C50B Cl51 92.4(12) 2 .
Cl52 C50B Cl51 37.5(6) 2 .
C50A C50B Cl52 32.1(14) 2 .
C50A C50B Cl52 71.4(8) . .
C50B C50B Cl52 61.6(7) 2 .
Cl52 C50B Cl52 76.5(10) 2 .
Cl51 C50B Cl52 111.0(8) . .
C50A C50B Cl50 78.4(13) 2 .
C50A C50B Cl50 71.2(8) . .
C50B C50B Cl50 62.3(6) 2 .
Cl52 C50B Cl50 110.4(11) 2 .
Cl51 C50B Cl50 110.5(7) . .
Cl52 C50B Cl50 109.6(8) . .
C50A Cl50 C50A 29.3(12) 2 .
C50A Cl50 C50B 23.1(7) 2 .
C50A Cl50 C50B 37.4(10) . .
C50A Cl50 C50B 37.4(10) 2 2
C50A Cl50 C50B 23.1(7) . 2
C50B Cl50 C50B 55.3(12) . 2
Cl52 Cl51 C50B 70.5(9) 2 .
Cl52 Cl51 C50A 43.3(7) 2 .
C50B Cl51 C50A 37.5(10) . .
Cl52 Cl51 C50A 54.0(8) 2 2
C50B Cl51 C50A 16.9(7) . 2
C50A Cl51 C50A 23.4(12) . 2
Cl51 Cl52 C50A 97.5(10) 2 2
Cl51 Cl52 C50B 72.0(8) 2 2
C50A Cl52 C50B 40.3(13) 2 2
Cl51 Cl52 C50B 114.7(9) 2 .
C50A Cl52 C50B 17.9(10) 2 .
C50B Cl52 C50B 55.8(11) 2 .
Cl51 Cl52 C50A 95.0(10) 2 .
C50A Cl52 C50A 28.0(16) 2 .
C50B Cl52 C50A 23.3(7) 2 .
C50B Cl52 C50A 37.5(10) . .
Cl51 Cl52 Cl52 119.9(14) 2 2
C50A Cl52 Cl52 54.3(10) 2 2
C50B Cl52 Cl52 52.1(7) 2 2
C50B Cl52 Cl52 51.4(6) . 2
C50A Cl52 Cl52 34.2(5) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir H0 1.4949 .
Ir H1 1.5479 .
Ir N 2.149(7) .
Ir P2 2.268(3) .
Ir P1 2.302(3) .
Ir Cl 2.509(2) .
P1 C1 1.827(13) .
P1 C13 1.838(13) .
P1 C7 1.844(11) .
P2 C25 1.811(11) .
P2 C31 1.816(13) .
P2 C19 1.847(13) .
C1 C2 1.412(17) .
C1 C6 1.415(15) .
C2 C3 1.372(17) .
C3 C4 1.417(16) .
C4 C5 1.342(18) .
C5 C6 1.408(15) .
C7 C12 1.363(16) .
C7 C8 1.389(15) .
C8 C9 1.386(16) .
C9 C10 1.388(17) .
C10 C11 1.419(18) .
C11 C12 1.396(16) .
C13 C18 1.350(15) .
C13 C14 1.423(15) .
C14 C15 1.354(18) .
C15 C16 1.382(17) .
C16 C17 1.409(15) .
C17 C18 1.392(14) .
C19 C24 1.349(18) .
C19 C20 1.365(15) .
C20 C21 1.385(14) .
C21 C22 1.413(18) .
C22 C23 1.316(19) .
C23 C24 1.44(2) .
C25 C30 1.386(15) .
C25 C26 1.398(15) .
C26 C27 1.408(16) .
C27 C28 1.392(17) .
C28 C29 1.373(17) .
C29 C30 1.431(15) .
C31 C32 1.402(16) .
C31 C36 1.433(16) .
C32 C33 1.371(13) .
C32 C37 1.499(12) .
C33 C34 1.416(17) .
C34 C35 1.366(19) .
C35 C36 1.393(18) .
N C37 1.290(11) .
N C39 1.496(11) .
C37 O 1.322(12) .
O C38 1.441(14) .
C38 C39 1.520(12) .
C39 C40 1.533(14) .
C40 C41 1.545(14) .
C40 C42 1.565(14) .
C50A C50B 0.69(2) 2
C50A C50A 0.87(4) 2
C50A C50B 1.11(3) .
C50A Cl52 1.196(13) 2
C50A Cl52 1.728(10) .
C50A Cl50 1.728(10) .
C50A Cl51 1.728(10) .
C50A Cl51 2.128(18) 2
C50B C50A 0.69(2) 2
C50B C50B 1.60(4) 2
C50B Cl52 1.71(2) 2
C50B Cl51 1.722(10) .
C50B Cl52 1.725(10) .
C50B Cl50 1.729(10) .
Cl50 C50A 1.728(10) 2
Cl50 C50B 1.729(10) 2
Cl51 Cl52 1.102(15) 2
Cl51 C50A 2.128(18) 2
Cl52 Cl51 1.102(15) 2
Cl52 C50A 1.196(13) 2
Cl52 C50B 1.71(2) 2
Cl52 Cl52 2.13(2) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
H0 Ir P1 C1 -24.9(5) . .
H1 Ir P1 C1 -108.0(5) . .
N Ir P1 C1 168.9(5) . .
P2 Ir P1 C1 -79.4(11) . .
Cl Ir P1 C1 77.5(5) . .
H0 Ir P1 C13 -142.1(5) . .
H1 Ir P1 C13 134.8(5) . .
N Ir P1 C13 51.7(5) . .
P2 Ir P1 C13 163.3(11) . .
Cl Ir P1 C13 -39.7(5) . .
H0 Ir P1 C7 94.1(5) . .
H1 Ir P1 C7 11.0(5) . .
N Ir P1 C7 -72.1(5) . .
P2 Ir P1 C7 39.5(12) . .
Cl Ir P1 C7 -163.5(5) . .
H0 Ir P2 C25 -96.2(5) . .
H1 Ir P2 C25 -13.2(5) . .
N Ir P2 C25 70.8(6) . .
P1 Ir P2 C25 -41.4(12) . .
Cl Ir P2 C25 161.5(5) . .
H0 Ir P2 C31 149.4(5) . .
H1 Ir P2 C31 -127.6(5) . .
N Ir P2 C31 -43.6(5) . .
P1 Ir P2 C31 -155.9(11) . .
Cl Ir P2 C31 47.1(5) . .
H0 Ir P2 C19 27.6(5) . .
H1 Ir P2 C19 110.7(5) . .
N Ir P2 C19 -165.3(5) . .
P1 Ir P2 C19 82.4(11) . .
Cl Ir P2 C19 -74.6(5) . .
C13 P1 C1 C2 83.8(10) . .
C7 P1 C1 C2 -169.8(9) . .
Ir P1 C1 C2 -43.3(11) . .
C13 P1 C1 C6 -95.5(11) . .
C7 P1 C1 C6 11.0(11) . .
Ir P1 C1 C6 137.5(9) . .
C6 C1 C2 C3 2.1(19) . .
P1 C1 C2 C3 -177.2(10) . .
C1 C2 C3 C4 -2(2) . .
C2 C3 C4 C5 3(2) . .
C3 C4 C5 C6 -4(2) . .
C4 C5 C6 C1 4(2) . .
C2 C1 C6 C5 -2.9(18) . .
P1 C1 C6 C5 176.3(9) . .
C1 P1 C7 C12 81.2(11) . .
C13 P1 C7 C12 -175.8(10) . .
Ir P1 C7 C12 -45.0(12) . .
C1 P1 C7 C8 -97.7(11) . .
C13 P1 C7 C8 5.3(12) . .
Ir P1 C7 C8 136.1(9) . .
C12 C7 C8 C9 -0.6(18) . .
P1 C7 C8 C9 178.3(9) . .
C7 C8 C9 C10 2.4(19) . .
C8 C9 C10 C11 -4(2) . .
C9 C10 C11 C12 4(2) . .
C8 C7 C12 C11 1(2) . .
P1 C7 C12 C11 -178.4(11) . .
C10 C11 C12 C7 -2(2) . .
C1 P1 C13 C18 -141.4(12) . .
C7 P1 C13 C18 113.8(11) . .
Ir P1 C13 C18 -15.8(13) . .
C1 P1 C13 C14 39.7(12) . .
C7 P1 C13 C14 -65.0(12) . .
Ir P1 C13 C14 165.3(9) . .
C18 C13 C14 C15 2(2) . .
P1 C13 C14 C15 -178.8(12) . .
C13 C14 C15 C16 -1(2) . .
C14 C15 C16 C17 -2(2) . .
C15 C16 C17 C18 4.3(19) . .
C14 C13 C18 C17 0.0(18) . .
P1 C13 C18 C17 -178.9(9) . .
C16 C17 C18 C13 -3.2(18) . .
C25 P2 C19 C24 -168.3(9) . .
C31 P2 C19 C24 -62.5(10) . .
Ir P2 C19 C24 61.0(11) . .
C25 P2 C19 C20 14.6(11) . .
C31 P2 C19 C20 120.4(11) . .
Ir P2 C19 C20 -116.1(9) . .
C24 C19 C20 C21 -0.2(18) . .
P2 C19 C20 C21 176.8(9) . .
C19 C20 C21 C22 1.0(18) . .
C20 C21 C22 C23 -2(2) . .
C21 C22 C23 C24 2(2) . .
C20 C19 C24 C23 0.0(18) . .
P2 C19 C24 C23 -177.1(9) . .
C22 C23 C24 C19 -0.8(19) . .
C31 P2 C25 C30 159.7(10) . .
C19 P2 C25 C30 -90.8(10) . .
Ir P2 C25 C30 40.6(12) . .
C31 P2 C25 C26 -21.1(12) . .
C19 P2 C25 C26 88.4(11) . .
Ir P2 C25 C26 -140.2(9) . .
C30 C25 C26 C27 -2.0(19) . .
P2 C25 C26 C27 178.8(10) . .
C25 C26 C27 C28 1(2) . .
C26 C27 C28 C29 0(2) . .
C27 C28 C29 C30 0(2) . .
C26 C25 C30 C29 1.7(19) . .
P2 C25 C30 C29 -179.1(10) . .
C28 C29 C30 C25 -1(2) . .
C25 P2 C31 C32 -86.1(11) . .
C19 P2 C31 C32 167.0(11) . .
Ir P2 C31 C32 38.2(12) . .
C25 P2 C31 C36 93.6(11) . .
C19 P2 C31 C36 -13.3(11) . .
Ir P2 C31 C36 -142.1(9) . .
C36 C31 C32 C33 -2.2(18) . .
P2 C31 C32 C33 177.5(9) . .
C36 C31 C32 C37 -177.9(10) . .
P2 C31 C32 C37 1.8(16) . .
C31 C32 C33 C34 2.6(19) . .
C37 C32 C33 C34 178.6(11) . .
C32 C33 C34 C35 0(2) . .
C33 C34 C35 C36 -2(2) . .
C34 C35 C36 C31 3(2) . .
C32 C31 C36 C35 -0.5(19) . .
P2 C31 C36 C35 179.8(11) . .
H0 Ir N C37 87.6(11) . .
H1 Ir N C37 130.0(9) . .
P2 Ir N C37 36.2(8) . .
P1 Ir N C37 -148.9(8) . .
Cl Ir N C37 -53.8(9) . .
H0 Ir N C39 -84.9(8) . .
H1 Ir N C39 -42.5(7) . .
P2 Ir N C39 -136.3(7) . .
P1 Ir N C39 38.7(7) . .
Cl Ir N C39 133.7(7) . .
C39 N C37 O -9.1(12) . .
Ir N C37 O 177.3(6) . .
C39 N C37 C32 169.4(9) . .
Ir N C37 C32 -4.2(15) . .
C33 C32 C37 N 159.5(10) . .
C31 C32 C37 N -24.6(16) . .
C33 C32 C37 O -21.9(13) . .
C31 C32 C37 O 154.0(10) . .
N C37 O C38 -7.4(12) . .
C32 C37 O C38 173.9(9) . .
C37 O C38 C39 19.8(11) . .
C37 N C39 C38 20.5(10) . .
Ir N C39 C38 -165.3(7) . .
C37 N C39 C40 -105.7(8) . .
Ir N C39 C40 68.6(9) . .
O C38 C39 N -24.4(10) . .
O C38 C39 C40 96.4(10) . .
N C39 C40 C41 -166.2(9) . .
C38 C39 C40 C41 76.6(11) . .
N C39 C40 C42 72.4(10) . .
C38 C39 C40 C42 -44.8(12) . .
C50B C50A C50B C50A -29(3) 2 2
Cl52 C50A C50B C50A 119.1(10) 2 2
Cl52 C50A C50B C50A 29.5(11) . 2
Cl50 C50A C50B C50A -89.7(12) . 2
Cl51 C50A C50B C50A 150.1(11) . 2
Cl51 C50A C50B C50A 4.5(12) 2 2
C50A C50A C50B C50B 29(3) 2 2
Cl52 C50A C50B C50B 148(3) 2 2
Cl52 C50A C50B C50B 58(2) . 2
Cl50 C50A C50B C50B -61.0(18) . 2
Cl51 C50A C50B C50B 179(2) . 2
Cl51 C50A C50B C50B 33.2(19) 2 2
C50B C50A C50B Cl52 -148(3) 2 2
C50A C50A C50B Cl52 -119.1(10) 2 2
Cl52 C50A C50B Cl52 -89.6(13) . 2
Cl50 C50A C50B Cl52 151.2(12) . 2
Cl51 C50A C50B Cl52 31.0(10) . 2
Cl51 C50A C50B Cl52 -114.6(11) 2 2
C50B C50A C50B Cl51 -179(2) 2 .
C50A C50A C50B Cl51 -150.1(11) 2 .
Cl52 C50A C50B Cl51 -31.0(10) 2 .
Cl52 C50A C50B Cl51 -120.7(6) . .
Cl50 C50A C50B Cl51 120.2(6) . .
Cl51 C50A C50B Cl51 -145.6(7) 2 .
C50B C50A C50B Cl52 -58(2) 2 .
C50A C50A C50B Cl52 -29.5(11) 2 .
Cl52 C50A C50B Cl52 89.6(13) 2 .
Cl50 C50A C50B Cl52 -119.2(6) . .
Cl51 C50A C50B Cl52 120.7(6) . .
Cl51 C50A C50B Cl52 -24.9(5) 2 .
C50B C50A C50B Cl50 61.0(18) 2 .
C50A C50A C50B Cl50 89.7(12) 2 .
Cl52 C50A C50B Cl50 -151.2(12) 2 .
Cl52 C50A C50B Cl50 119.2(6) . .
Cl51 C50A C50B Cl50 -120.2(6) . .
Cl51 C50A C50B Cl50 94.2(5) 2 .
C50B C50A Cl50 C50A -92(3) 2 2
C50B C50A Cl50 C50A 40.2(19) . 2
Cl52 C50A Cl50 C50A 109(5) 2 2
Cl52 C50A Cl50 C50A -21.0(13) . 2
Cl51 C50A Cl50 C50A 101(3) . 2
Cl51 C50A Cl50 C50A -48.6(15) 2 2
C50B C50A Cl50 C50B -133(2) 2 .
C50A C50A Cl50 C50B -40.2(19) 2 .
Cl52 C50A Cl50 C50B 69(4) 2 .
Cl52 C50A Cl50 C50B -61.2(10) . .
Cl51 C50A Cl50 C50B 60.6(10) . .
Cl51 C50A Cl50 C50B -88.8(10) 2 .
C50A C50A Cl50 C50B 92(3) 2 2
C50B C50A Cl50 C50B 133(2) . 2
Cl52 C50A Cl50 C50B -159(5) 2 2
Cl52 C50A Cl50 C50B 71.3(19) . 2
Cl51 C50A Cl50 C50B -167(3) . 2
Cl51 C50A Cl50 C50B 43.7(17) 2 2
C50A C50B Cl50 C50A -54(2) . 2
C50B C50B Cl50 C50A -33.0(17) 2 2
Cl52 C50B Cl50 C50A -75(2) 2 2
Cl51 C50B Cl50 C50A -115(2) . 2
Cl52 C50B Cl50 C50A 7.8(19) . 2
C50A C50B Cl50 C50A 54(2) 2 .
C50B C50B Cl50 C50A 20.6(9) 2 .
Cl52 C50B Cl50 C50A -21.0(9) 2 .
Cl51 C50B Cl50 C50A -61.1(10) . .
Cl52 C50B Cl50 C50A 61.5(10) . .
C50A C50B Cl50 C50B 33.0(17) 2 2
C50A C50B Cl50 C50B -20.6(9) . 2
Cl52 C50B Cl50 C50B -41.6(8) 2 2
Cl51 C50B Cl50 C50B -81.7(13) . 2
Cl52 C50B Cl50 C50B 40.8(7) . 2
C50A C50B Cl51 Cl52 10.1(19) 2 2
C50A C50B Cl51 Cl52 36.2(13) . 2
C50B C50B Cl51 Cl52 35.8(9) 2 2
Cl52 C50B Cl51 Cl52 -24.6(13) . 2
Cl50 C50B Cl51 Cl52 97.1(14) . 2
C50A C50B Cl51 C50A -26.2(16) 2 .
C50B C50B Cl51 C50A -0.4(7) 2 .
Cl52 C50B Cl51 C50A -36.2(13) 2 .
Cl52 C50B Cl51 C50A -60.8(9) . .
Cl50 C50B Cl51 C50A 60.9(10) . .
C50A C50B Cl51 C50A 26.2(16) . 2
C50B C50B Cl51 C50A 25.7(17) 2 2
Cl52 C50B Cl51 C50A -10.1(19) 2 2
Cl52 C50B Cl51 C50A -34.7(16) . 2
Cl50 C50B Cl51 C50A 87(2) . 2
C50B C50A Cl51 Cl52 51(5) 2 2
C50A C50A Cl51 Cl52 -106.9(17) 2 2
C50B C50A Cl51 Cl52 -126(2) . 2
Cl52 C50A Cl51 Cl52 -65.4(19) . 2
Cl50 C50A Cl51 Cl52 173(2) . 2
Cl51 C50A Cl51 Cl52 -60.9(16) 2 2
C50B C50A Cl51 C50B 176(6) 2 .
C50A C50A Cl51 C50B 18.8(9) 2 .
Cl52 C50A Cl51 C50B 126(2) 2 .
Cl52 C50A Cl51 C50B 60.3(10) . .
Cl50 C50A Cl51 C50B -60.8(10) . .
Cl51 C50A Cl51 C50B 64.8(17) 2 .
C50B C50A Cl51 C50A 158(6) 2 2
C50B C50A Cl51 C50A -18.8(9) . 2
Cl52 C50A Cl51 C50A 106.9(17) 2 2
Cl52 C50A Cl51 C50A 41.6(6) . 2
Cl50 C50A Cl51 C50A -79.6(14) . 2
Cl51 C50A Cl51 C50A 46.0(12) 2 2
C50A C50B Cl52 Cl51 17(3) 2 2
C50A C50B Cl52 Cl51 63.7(14) . 2
C50B C50B Cl52 Cl51 43.6(12) 2 2
Cl52 C50B Cl52 Cl51 109.5(17) 2 2
Cl51 C50B Cl52 Cl51 124.6(13) . 2
Cl50 C50B Cl52 Cl51 2.4(16) . 2
C50A C50B Cl52 C50A 47(3) . 2
C50B C50B Cl52 C50A 27(3) 2 2
Cl52 C50B Cl52 C50A 93(4) 2 2
Cl51 C50B Cl52 C50A 108(4) . 2
Cl50 C50B Cl52 C50A -15(3) . 2
C50A C50B Cl52 C50B -27(3) 2 2
C50A C50B Cl52 C50B 20.1(8) . 2
Cl52 C50B Cl52 C50B 66.0(10) 2 2
Cl51 C50B Cl52 C50B 81.0(12) . 2
Cl50 C50B Cl52 C50B -41.2(7) . 2
C50A C50B Cl52 C50A -47(3) 2 .
C50B C50B Cl52 C50A -20.1(8) 2 .
Cl52 C50B Cl52 C50A 45.8(9) 2 .
Cl51 C50B Cl52 C50A 60.9(9) . .
Cl50 C50B Cl52 C50A -61.3(9) . .
C50A C50B Cl52 Cl52 -93(4) 2 2
C50A C50B Cl52 Cl52 -45.8(9) . 2
C50B C50B Cl52 Cl52 -66.0(10) 2 2
Cl51 C50B Cl52 Cl52 15.1(8) . 2
Cl50 C50B Cl52 Cl52 -107.2(12) . 2
C50B C50A Cl52 Cl51 8.7(17) 2 2
C50A C50A Cl52 Cl51 -97(3) 2 2
C50B C50A Cl52 Cl51 -125.2(12) . 2
Cl52 C50A Cl52 Cl51 139.5(18) 2 2
Cl50 C50A Cl52 Cl51 -63.8(13) . 2
Cl51 C50A Cl52 Cl51 174.6(12) . 2
C50B C50A Cl52 C50A 105(2) 2 2
C50B C50A Cl52 C50A -29(2) . 2
Cl52 C50A Cl52 C50A -124(3) 2 2
Cl50 C50A Cl52 C50A 32.7(16) . 2
Cl51 C50A Cl52 C50A -89(3) . 2
Cl51 C50A Cl52 C50A 97(3) 2 2
C50A C50A Cl52 C50B -105(2) 2 2
C50B C50A Cl52 C50B -133.9(19) . 2
Cl52 C50A Cl52 C50B 131(2) 2 2
Cl50 C50A Cl52 C50B -72.5(13) . 2
Cl51 C50A Cl52 C50B 166(2) . 2
Cl51 C50A Cl52 C50B -8.7(17) 2 2
C50B C50A Cl52 C50B 133.9(19) 2 .
C50A C50A Cl52 C50B 29(2) 2 .
Cl52 C50A Cl52 C50B -95.3(14) 2 .
Cl50 C50A Cl52 C50B 61.3(10) . .
Cl51 C50A Cl52 C50B -60.3(10) . .
Cl51 C50A Cl52 C50B 125.2(12) 2 .
C50B C50A Cl52 Cl52 -131(2) 2 2
C50A C50A Cl52 Cl52 124(3) 2 2
C50B C50A Cl52 Cl52 95.3(14) . 2
Cl50 C50A Cl52 Cl52 157(2) . 2
Cl51 C50A Cl52 Cl52 35.1(9) . 2
Cl51 C50A Cl52 Cl52 -139.5(18) 2 2
