Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      182

loop_
_publ_author_name
'Carmona, D.'
'Ferrer, J.'
'Lorenzo, M.'
'Santander, M.'
'Ponz, S.'
'Lahoz, F.J.'
'Lopez, J.A.'
'Oro, L.A.'

_journal_name_full   'Chemical Communications'


_publ_contact_author_name     	'Dr Daniel Carmona'  
_publ_contact_author_address 
;
Química Inorgánica
ICMA
Facultad de Ciencias
Universidad de Zaragoza-CSIC
Zaragoza
Aragón
50009
SPAIN
;

_publ_contact_author_email        DCARMONA@POSTA.UNIZAR.ES

_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-oxazoline
;

#----------------------------------------------------------------------
#Publication details

#----------------------------------------------------------------------
# Data for compound 2b (local labelling as dan48psi)

data_compound2b

_database_code_CSD	177913


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_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

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'

_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    I222

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'

_cell_length_a                    17.371(2)
_cell_length_b                    18.477(3)
_cell_length_c                    23.918(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      7676.8(16)
_cell_formula_units_Z             8
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     63
_cell_measurement_theta_min       12.5
_cell_measurement_theta_max       20

_exptl_crystal_description        'irregular plate'
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.36
_exptl_crystal_size_mid           0.26
_exptl_crystal_size_min           0.08
_exptl_crystal_density_diffrn     1.602
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3688
_exptl_absorpt_coefficient_mu     3.771
_exptl_absorpt_correction_type    psi-scans
_exptl_absorpt_correction_T_min   0.2778
_exptl_absorpt_correction_T_max   0.3923
_exptl_absorpt_process_details
;
Azimuthal psi-scans of 24 reflections at 10\% intervals.
Data corrected with the program: XPREP, SHELXTL v. 5 (Siemens)
;


_exptl_special_details
;
?
;

_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'normal focus Mo sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'Siemens P4'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  97
_diffrn_standards_decay_%         1.99
_diffrn_reflns_number             9427
_diffrn_reflns_av_R_equivalents   0.0354
_diffrn_reflns_av_sigmaI/netI     0.0842
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          1.39
_diffrn_reflns_theta_max          24.99
_reflns_number_total              6722
_reflns_number_gt                 3845
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'XSCANS v. 2.1 (Siemens)'
_computing_cell_refinement        'XSCANS v. 2.1 (Siemens)'
_computing_data_reduction         'XSCANS v. 2.1 (Siemens)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material   'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

All atoms, except hydrogens and a disordered carbon atom of the solvent,
were refined with anisotropic displacement parameters. The hydrogen atoms
were introduced in calculated positions, except hydride ligands which were
founded in a difference Fourier map with low angle data (< 35 degrees in
2theta); all hydrogens were refined riding on the corresponding atom. Two
isotropic displacement parameter were refined for the hydrogens (one for
primary and secondary carbons and the other for tertiary carbons). The
hydride ligands were refined with fixed i.d.p. (U = 0.06). The wR2
agreement factor droped from 0.0806 to 0.0780 after introducing the hydride
ligands in the model.

A deuterated chloroform solvent molecule was refined close to a two-fold
crystallographic axis with the carbon atom disordered in two positions in
the model; the deuterium atom was not included in the refinement. The
distances and angles were restrained, and the refined occupancy factors
of the disordered carbon were also restrained to sum 0.5.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      heavy
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.026(12)
_refine_ls_number_reflns          6722
_refine_ls_number_parameters      468
_refine_ls_number_restraints      27
_refine_ls_R_factor_all           0.0750
_refine_ls_R_factor_gt            0.0357
_refine_ls_wR_factor_ref          0.0780
_refine_ls_wR_factor_gt           0.0703
_refine_ls_goodness_of_fit_ref    0.811
_refine_ls_restrained_S_all       0.811
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max          1.067
_refine_diff_density_min         -0.613
_refine_diff_density_rms          0.105
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              24.99
_diffrn_measured_fraction_theta_full   0.998

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
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir 0.02144(12) 0.02460(12) 0.01351(10) 0.0013(3) 0.0002(3) -0.0007(2)
Cl 0.0402(12) 0.0271(12) 0.0243(17) 0.0006(9) -0.0040(10) 0.0038(10)
P1 0.0234(17) 0.0224(13) 0.0155(12) -0.0021(11) 0.0047(12) -0.0051(17)
P2 0.0279(18) 0.0260(14) 0.0149(12) 0.0016(9) -0.0016(13) 0.0039(15)
C1 0.008(6) 0.033(8) 0.026(7) 0.003(6) -0.006(5) -0.001(5)
C2 0.023(6) 0.029(7) 0.013(5) -0.005(5) 0.006(4) -0.004(5)
C3 0.033(8) 0.041(8) 0.033(6) -0.002(6) 0.008(6) -0.010(6)
C4 0.025(8) 0.061(12) 0.029(8) 0.001(7) 0.011(6) -0.018(7)
C5 0.032(7) 0.080(11) 0.039(7) -0.016(7) 0.025(6) -0.010(7)
C6 0.038(6) 0.044(8) 0.032(6) -0.022(5) 0.002(5) 0.003(6)
C7 0.035(8) 0.014(5) 0.025(5) 0.006(4) -0.002(5) 0.001(6)
C8 0.023(6) 0.039(7) 0.019(5) -0.001(5) 0.004(4) -0.003(5)
C9 0.042(7) 0.029(7) 0.026(6) -0.007(5) 0.002(5) -0.011(6)
C10 0.066(10) 0.026(7) 0.028(6) -0.006(5) 0.012(8) -0.011(9)
C11 0.082(10) 0.033(7) 0.035(6) 0.007(6) -0.002(7) 0.026(7)
C12 0.044(6) 0.050(7) 0.023(5) -0.022(5) -0.003(5) -0.002(6)
C13 0.032(7) 0.024(8) 0.013(6) -0.001(6) -0.008(5) -0.005(6)
C14 0.038(9) 0.050(9) 0.020(6) 0.010(6) -0.003(6) -0.009(7)
C15 0.054(10) 0.044(8) 0.027(7) 0.011(6) -0.003(6) 0.006(7)
C16 0.052(8) 0.029(7) 0.033(7) 0.001(6) -0.015(6) -0.001(6)
C17 0.028(6) 0.054(8) 0.034(6) -0.009(6) 0.003(5) 0.007(6)
C18 0.032(6) 0.027(6) 0.020(5) 0.000(4) -0.001(4) -0.009(5)
C19 0.016(6) 0.033(8) 0.009(5) 0.005(5) 0.001(4) 0.003(5)
C20 0.037(6) 0.033(7) 0.038(6) 0.006(5) -0.012(5) 0.003(5)
C21 0.035(6) 0.045(8) 0.052(7) 0.001(6) -0.023(6) 0.007(5)
C22 0.029(7) 0.070(12) 0.029(7) -0.003(7) -0.002(5) -0.004(7)
C23 0.047(10) 0.046(8) 0.032(7) -0.004(6) 0.007(7) -0.016(8)
C24 0.030(7) 0.040(8) 0.028(6) 0.015(6) 0.004(5) 0.002(6)
C25 0.027(6) 0.012(4) 0.028(5) -0.004(4) -0.006(5) -0.001(5)
C26 0.050(8) 0.029(6) 0.013(5) 0.001(4) 0.006(5) -0.004(5)
C27 0.082(13) 0.032(8) 0.026(6) 0.005(6) -0.009(7) -0.011(8)
C28 0.070(9) 0.037(7) 0.040(6) 0.008(6) -0.008(9) -0.016(10)
C29 0.044(7) 0.028(7) 0.054(8) -0.003(6) -0.012(6) 0.002(6)
C30 0.053(8) 0.032(7) 0.033(6) 0.011(6) -0.009(6) 0.007(6)
C31 0.033(7) 0.033(9) 0.021(6) 0.006(6) 0.008(5) 0.002(6)
C32 0.031(6) 0.045(7) 0.018(5) 0.004(4) 0.004(4) 0.003(5)
C33 0.040(7) 0.067(9) 0.021(5) 0.008(6) 0.002(5) 0.018(6)
C34 0.051(10) 0.073(13) 0.044(9) 0.002(8) 0.019(7) 0.038(9)
C35 0.062(11) 0.049(9) 0.017(6) -0.011(6) 0.008(6) 0.003(8)
C36 0.028(7) 0.032(7) 0.029(6) 0.000(5) 0.007(5) 0.006(6)
N 0.019(3) 0.047(5) 0.014(4) -0.009(3) 0.000(2) 0.010(3)
C37 0.032(5) 0.030(6) 0.025(5) -0.006(4) 0.000(4) 0.003(4)
O 0.022(4) 0.062(6) 0.037(4) -0.004(4) 0.003(3) -0.008(4)
C38 0.027(4) 0.076(8) 0.041(6) -0.009(10) -0.001(9) -0.022(4)
C39 0.032(6) 0.040(6) 0.020(4) 0.002(4) -0.002(4) -0.003(5)
C40 0.051(6) 0.030(5) 0.029(8) -0.005(5) 0.001(5) -0.007(5)
C41 0.073(11) 0.060(10) 0.045(7) -0.019(7) 0.005(7) -0.013(9)
C42 0.076(10) 0.029(7) 0.041(7) -0.004(6) -0.007(7) -0.021(7)
Cl50 0.149(6) 0.099(6) 0.060(3) 0.000 0.000 0.017(4)
Cl51 0.065(5) 0.191(12) 0.036(5) -0.025(5) -0.010(3) 0.035(7)
Cl52 0.154(10) 0.174(14) 0.119(10) 0.079(11) -0.055(10) -0.028(10)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds 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
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_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
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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 ?