# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sar463m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 Cl F6 Ir N4 P'
_chemical_formula_weight         696.08

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   9.121(5)
_cell_length_b                   28.247(5)
_cell_length_c                   9.246(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.306(5)
_cell_angle_gamma                90
_cell_volume                     2378.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3188
_cell_measurement_theta_min      1.44
_cell_measurement_theta_max      25.04

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    5.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16300
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.04
_reflns_number_total             4183
_reflns_number_gt                3188
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Smart Software'
_computing_cell_refinement       'Saint+ Software'
_computing_data_reduction        'Saint+ Software'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  ShelXL

_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)+(0.0244P)²+16.7714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4183
_refine_ls_number_parameters     308
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.096
_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 0.22829(3) 0.373056(11) 0.05348(3) 0.02170(10) Uani 1 1 d . B .
Cl1 Cl 0.3499(3) 0.44172(8) 0.1549(3) 0.0442(6) Uani 1 1 d . . .
P1 P -0.1858(3) 0.33749(8) -0.3885(3) 0.0346(6) Uani 1 1 d . . .
F2 F -0.0334(6) 0.3623(2) -0.4141(6) 0.0556(17) Uani 1 1 d . . .
F1 F -0.1747(7) 0.3561(2) -0.2254(6) 0.0584(17) Uani 1 1 d . . .
F3 F -0.1959(6) 0.3190(2) -0.5515(6) 0.0468(14) Uani 1 1 d . . .
N2 N 0.0250(7) 0.4062(2) 0.0994(7) 0.0226(15) Uani 1 1 d . . .
F5 F -0.1017(9) 0.2903(2) -0.3430(8) 0.088(3) Uani 1 1 d . . .
N3 N 0.1381(8) 0.4496(2) -0.3410(8) 0.0315(17) Uani 1 1 d . . .
F6 F -0.2693(7) 0.3840(2) -0.4355(7) 0.0621(17) Uani 1 1 d . . .
N5 N 0.2291(7) 0.4228(2) -0.2571(7) 0.0256(16) Uani 1 1 d . B .
F4 F -0.3362(7) 0.3129(3) -0.3626(7) 0.079(2) Uani 1 1 d . . .
C4 C -0.0458(8) 0.4318(3) -0.0073(8) 0.0199(17) Uani 1 1 d . . .
N1 N 0.0234(7) 0.4559(2) -0.2626(7) 0.0243(15) Uani 1 1 d . . .
C8 C 0.3718(10) 0.4105(3) -0.3158(10) 0.038(2) Uani 1 1 d D . .
H8A H 0.3585 0.3841 -0.3825 0.046 Uiso 1 1 calc R A 1
H8B H 0.4402 0.4007 -0.2372 0.046 Uiso 1 1 calc RD A 1
C2 C -0.1809(9) 0.4529(3) 0.0093(9) 0.0290(19) Uani 1 1 d . . .
H2 H -0.2271 0.4703 -0.0656 0.035 Uiso 1 1 calc R . .
C1 C 0.1747(8) 0.4112(3) -0.1276(9) 0.0212(17) Uani 1 1 d . . .
C37 C -0.1033(9) 0.4819(3) -0.3238(9) 0.032(2) Uani 1 1 d . . .
H37A H -0.0804 0.4954 -0.4152 0.049 Uiso 1 1 calc R . .
H37B H -0.1277 0.5068 -0.2587 0.049 Uiso 1 1 calc R . .
H37C H -0.1854 0.4608 -0.3380 0.049 Uiso 1 1 calc R . .
C6 C -0.1739(9) 0.4220(3) 0.2495(10) 0.031(2) Uani 1 1 d . . .
H6 H -0.2152 0.4182 0.3384 0.038 Uiso 1 1 calc R . .
C7 C -0.0391(9) 0.4017(3) 0.2255(9) 0.0287(19) Uani 1 1 d . . .
H7 H 0.0087 0.3844 0.2997 0.034 Uiso 1 1 calc R . .
C3 C 0.0420(8) 0.4338(2) -0.1333(8) 0.0190(16) Uani 1 1 d . B .
C5 C -0.2461(8) 0.4475(3) 0.1411(10) 0.030(2) Uani 1 1 d . . .
H5 H -0.3371 0.4611 0.1553 0.035 Uiso 1 1 calc R . .
C9 C 0.438(2) 0.4544(6) -0.398(2) 0.058(6) Uani 0.50 1 d PDU B 1
H9A H 0.5205 0.4669 -0.3404 0.087 Uiso 0.50 1 calc PR B 1
H9B H 0.3645 0.4784 -0.4117 0.087 Uiso 0.50 1 calc PR B 1
H9C H 0.4699 0.4443 -0.4898 0.087 Uiso 0.50 1 calc PR B 1
C9A C 0.476(2) 0.4527(7) -0.245(3) 0.089(9) Uiso 0.50 1 d PD B 2
H9A1 H 0.5743 0.4489 -0.2754 0.134 Uiso 0.50 1 calc PR B 2
H9A2 H 0.4768 0.4511 -0.1414 0.134 Uiso 0.50 1 calc PRD B 2
H9A3 H 0.4382 0.4829 -0.2772 0.134 Uiso 0.50 1 calc PR B 2
C23 C 0.2717(10) 0.3051(3) -0.0426(10) 0.0280(18) Uani 1 1 d . . .
C22 C 0.1587(9) 0.3000(3) 0.0563(9) 0.0268(19) Uani 1 1 d . B .
C24 C 0.4018(9) 0.3221(3) 0.0335(10) 0.031(2) Uani 1 1 d . B .
C21 C 0.2246(10) 0.3101(3) 0.1996(10) 0.031(2) Uani 1 1 d . . .
C20 C 0.3726(10) 0.3237(3) 0.1840(10) 0.033(2) Uani 1 1 d . B .
C27 C 0.0069(10) 0.2826(3) 0.0261(12) 0.043(2) Uani 1 1 d . . .
H27A H -0.0223 0.2880 -0.0739 0.065 Uiso 1 1 calc R B .
H27B H -0.0584 0.2992 0.0863 0.065 Uiso 1 1 calc R . .
H27C H 0.0030 0.2493 0.0464 0.065 Uiso 1 1 calc R . .
C28 C 0.2529(13) 0.2919(3) -0.2019(11) 0.049(3) Uani 1 1 d . B .
H28A H 0.2592 0.2582 -0.2120 0.073 Uiso 1 1 calc R . .
H28B H 0.3288 0.3067 -0.2537 0.073 Uiso 1 1 calc R . .
H28C H 0.1587 0.3026 -0.2406 0.073 Uiso 1 1 calc R . .
C26 C 0.1569(12) 0.3020(4) 0.3398(10) 0.049(3) Uani 1 1 d . B .
H26A H 0.1892 0.2721 0.3793 0.073 Uiso 1 1 calc R . .
H26B H 0.0519 0.3019 0.3245 0.073 Uiso 1 1 calc R . .
H26C H 0.1860 0.3269 0.4062 0.073 Uiso 1 1 calc R . .
C25 C 0.4828(11) 0.3374(3) 0.3025(11) 0.045(3) Uani 1 1 d . . .
H25A H 0.4356 0.3392 0.3926 0.067 Uiso 1 1 calc R B .
H25B H 0.5238 0.3678 0.2811 0.067 Uiso 1 1 calc R . .
H25C H 0.5596 0.3142 0.3101 0.067 Uiso 1 1 calc R . .
C29 C 0.5520(10) 0.3282(3) -0.0229(12) 0.046(3) Uani 1 1 d . . .
H29A H 0.5951 0.3569 0.0150 0.069 Uiso 1 1 calc R B .
H29B H 0.5439 0.3297 -0.1268 0.069 Uiso 1 1 calc R . .
H29C H 0.6128 0.3018 0.0070 0.069 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.027(8) . ?
Ir1 N2 2.142(6) . ?
Ir1 C24 2.156(8) . ?
Ir1 C22 2.159(8) . ?
Ir1 C23 2.162(8) . ?
Ir1 C20 2.224(9) . ?
Ir1 C21 2.235(8) . ?
Ir1 Cl1 2.398(3) . ?
P1 F4 1.569(6) . ?
P1 F6 1.569(6) . ?
P1 F5 1.584(7) . ?
P1 F2 1.586(6) . ?
P1 F3 1.593(6) . ?
P1 F1 1.595(6) . ?
N2 C7 1.340(10) . ?
N2 C4 1.357(10) . ?
N3 N1 1.318(9) . ?
N3 N5 1.339(9) . ?
N5 C1 1.362(10) . ?
N5 C8 1.480(10) . ?
C4 C2 1.385(11) . ?
C4 C3 1.453(11) . ?
N1 C3 1.351(10) . ?
N1 C37 1.457(10) . ?
C8 C9 1.590(10) . ?
C8 C9A 1.637(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C2 C5 1.394(12) . ?
C2 H2 0.9300 . ?
C1 C3 1.367(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C6 C5 1.372(12) . ?
C6 C7 1.385(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C23 C22 1.424(12) . ?
C23 C24 1.428(12) . ?
C23 C28 1.519(13) . ?
C22 C21 1.451(12) . ?
C22 C27 1.481(12) . ?
C24 C20 1.432(13) . ?
C24 C29 1.503(12) . ?
C21 C20 1.420(12) . ?
C21 C26 1.484(12) . ?
C20 C25 1.495(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C1 Ir1 N2 76.2(3) . . ?
C1 Ir1 C24 115.3(3) . . ?
N2 Ir1 C24 163.2(3) . . ?
C1 Ir1 C22 117.4(3) . . ?
N2 Ir1 C22 99.0(3) . . ?
C24 Ir1 C22 65.2(3) . . ?
C1 Ir1 C23 100.0(3) . . ?
N2 Ir1 C23 130.6(3) . . ?
C24 Ir1 C23 38.6(3) . . ?
C22 Ir1 C23 38.5(3) . . ?
C1 Ir1 C20 152.6(3) . . ?
N2 Ir1 C20 131.2(3) . . ?
C24 Ir1 C20 38.1(3) . . ?
C22 Ir1 C20 63.9(3) . . ?
C23 Ir1 C20 63.3(3) . . ?
C1 Ir1 C21 155.6(3) . . ?
N2 Ir1 C21 100.6(3) . . ?
C24 Ir1 C21 63.7(3) . . ?
C22 Ir1 C21 38.5(3) . . ?
C23 Ir1 C21 63.3(3) . . ?
C20 Ir1 C21 37.1(3) . . ?
C1 Ir1 Cl1 88.7(2) . . ?
N2 Ir1 Cl1 87.42(18) . . ?
C24 Ir1 Cl1 104.4(2) . . ?
C22 Ir1 Cl1 153.9(2) . . ?
C23 Ir1 Cl1 142.0(2) . . ?
C20 Ir1 Cl1 92.8(2) . . ?
C21 Ir1 Cl1 115.5(3) . . ?
F4 P1 F6 89.9(4) . . ?
F4 P1 F5 90.1(5) . . ?
F6 P1 F5 179.3(4) . . ?
F4 P1 F2 179.8(5) . . ?
F6 P1 F2 90.2(4) . . ?
F5 P1 F2 89.8(4) . . ?
F4 P1 F3 89.8(3) . . ?
F6 P1 F3 90.7(3) . . ?
F5 P1 F3 88.6(4) . . ?
F2 P1 F3 90.4(3) . . ?
F4 P1 F1 90.6(3) . . ?
F6 P1 F1 89.3(4) . . ?
F5 P1 F1 91.4(4) . . ?
F2 P1 F1 89.3(3) . . ?
F3 P1 F1 179.7(4) . . ?
C7 N2 C4 118.0(7) . . ?
C7 N2 Ir1 123.9(5) . . ?
C4 N2 Ir1 118.1(5) . . ?
N1 N3 N5 104.1(6) . . ?
N3 N5 C1 113.6(6) . . ?
N3 N5 C8 116.7(7) . . ?
C1 N5 C8 129.7(7) . . ?
N2 C4 C2 122.5(7) . . ?
N2 C4 C3 110.0(7) . . ?
C2 C4 C3 127.5(7) . . ?
N3 N1 C3 111.2(6) . . ?
N3 N1 C37 119.4(7) . . ?
C3 N1 C37 129.3(7) . . ?
N5 C8 C9 111.0(10) . . ?
N5 C8 C9A 100.7(9) . . ?
C9 C8 C9A 52.6(13) . . ?
N5 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9A C8 H8A 149.4 . . ?
N5 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C9A C8 H8B 64.9 . . ?
H8A C8 H8B 108.0 . . ?
C4 C2 C5 118.5(8) . . ?
C4 C2 H2 120.8 . . ?
C5 C2 H2 120.8 . . ?
N5 C1 C3 102.8(7) . . ?
N5 C1 Ir1 140.4(6) . . ?
C3 C1 Ir1 116.8(6) . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N2 C7 C6 122.4(8) . . ?
N2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N1 C3 C1 108.4(7) . . ?
N1 C3 C4 132.9(7) . . ?
C1 C3 C4 118.7(7) . . ?
C6 C5 C2 119.0(7) . . ?
C6 C5 H5 120.5 . . ?
C2 C5 H5 120.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9A H9A1 109.5 . . ?
C8 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C22 C23 C24 109.2(8) . . ?
C22 C23 C28 123.6(9) . . ?
C24 C23 C28 127.2(9) . . ?
C22 C23 Ir1 70.6(5) . . ?
C24 C23 Ir1 70.5(5) . . ?
C28 C23 Ir1 127.1(6) . . ?
C23 C22 C21 106.9(8) . . ?
C23 C22 C27 128.0(9) . . ?
C21 C22 C27 124.8(8) . . ?
C23 C22 Ir1 70.9(4) . . ?
C21 C22 Ir1 73.6(5) . . ?
C27 C22 Ir1 126.0(6) . . ?
C23 C24 C20 107.1(8) . . ?
C23 C24 C29 128.0(9) . . ?
C20 C24 C29 123.9(8) . . ?
C23 C24 Ir1 70.9(5) . . ?
C20 C24 Ir1 73.5(5) . . ?
C29 C24 Ir1 129.8(6) . . ?
C20 C21 C22 107.8(8) . . ?
C20 C21 C26 125.2(9) . . ?
C22 C21 C26 126.6(9) . . ?
C20 C21 Ir1 71.0(5) . . ?
C22 C21 Ir1 67.9(4) . . ?
C26 C21 Ir1 132.2(6) . . ?
C21 C20 C24 108.7(8) . . ?
C21 C20 C25 126.8(9) . . ?
C24 C20 C25 124.5(8) . . ?
C21 C20 Ir1 71.9(5) . . ?
C24 C20 Ir1 68.4(5) . . ?
C25 C20 Ir1 126.0(6) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.686
_refine_diff_density_min         -2.333
_refine_diff_density_rms         0.165
_database_code_depnum_ccdc_archive 'CCDC 1002759'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sar470m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H120 Cl16 F24 Ir4 N24 O P4'
_chemical_formula_weight         3349.88

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'
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'
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           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.887(5)
_cell_length_b                   8.061(5)
_cell_length_c                   20.793(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.380(5)
_cell_angle_gamma                90
_cell_volume                     5913(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3919
_cell_measurement_theta_min      1.15
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264
_exptl_absorpt_coefficient_mu    4.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15612
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.11
_reflns_number_total             5248
_reflns_number_gt                3919
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Smart Software'
_computing_cell_refinement       'Saint+ Software'
_computing_data_reduction        'Saint+ Software'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  ShelXL

_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)+(0.0374P)²+90.8216P] 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         5248
_refine_ls_number_parameters     354
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.897766(9) 0.07771(4) 0.664006(15) 0.02972(11) Uani 1 1 d . . .
Cl1 Cl 0.94300(6) 0.2245(4) 0.76006(10) 0.0492(6) Uani 1 1 d . . .
P1 P 0.72634(6) -0.0135(3) 0.63276(11) 0.0325(5) Uani 1 1 d . . .
Cl11 Cl 0.96652(8) 0.3297(4) 0.98458(14) 0.0701(8) Uani 1 1 d . . .
Cl12 Cl 0.88640(7) 0.3199(4) 0.90552(14) 0.0649(8) Uani 1 1 d . . .
Cl10 Cl 0.92920(10) 0.0182(4) 0.93735(15) 0.0736(9) Uani 1 1 d . . .
F2 F 0.7109(2) -0.0839(8) 0.5574(3) 0.0755(19) Uani 1 1 d . . .
F4 F 0.72847(18) 0.1660(7) 0.6061(4) 0.0715(18) Uani 1 1 d . . .
N6 N 0.81892(18) 0.4159(8) 0.6836(3) 0.0303(15) Uani 1 1 d . . .
F5 F 0.68494(16) 0.0210(7) 0.6311(4) 0.0700(18) Uani 1 1 d . . .
N2 N 0.85737(17) 0.2296(8) 0.6818(3) 0.0258(14) Uani 1 1 d . . .
C6 C 0.7965(3) 0.5684(11) 0.6600(5) 0.041(2) Uani 1 1 d . . .
H6A H 0.8133 0.6604 0.6620 0.050 Uiso 1 1 calc R . .
H6B H 0.7829 0.5933 0.6904 0.050 Uiso 1 1 calc R . .
F3 F 0.72460(19) -0.1946(7) 0.6616(3) 0.0691(18) Uani 1 1 d . . .
F6 F 0.74182(19) 0.0562(9) 0.7095(3) 0.080(2) Uani 1 1 d . . .
F1 F 0.76849(15) -0.0491(7) 0.6385(4) 0.0692(18) Uani 1 1 d . . .
C4 C 0.8397(2) 0.1750(9) 0.7240(4) 0.0245(17) Uani 1 1 d . . .
C24 C 0.8889(2) 0.1529(10) 0.5569(4) 0.035(2) Uani 1 1 d D . .
C21 C 0.9001(3) -0.1093(10) 0.5948(5) 0.073(4) Uani 1 1 d D . .
N3 N 0.8677(2) -0.2216(9) 0.8071(4) 0.0452(19) Uani 1 1 d . . .
C1 C 0.8819(2) -0.0523(10) 0.7334(4) 0.035(2) Uani 1 1 d . . .
N4 N 0.84518(18) 0.3767(8) 0.6566(3) 0.0297(15) Uani 1 1 d . . .
C2 C 0.8147(2) 0.2966(11) 0.7247(4) 0.0324(19) Uani 1 1 d . . .
H2 H 0.7983 0.2961 0.7487 0.039 Uiso 1 1 calc R . .
N5 N 0.8892(2) -0.1966(9) 0.7697(4) 0.0430(19) Uani 1 1 d . . .
C10 C 0.8185(3) -0.0707(13) 0.8293(5) 0.049(2) Uani 1 1 d . . .
H10C H 0.8225 -0.1573 0.8630 0.074 Uiso 1 1 calc R . .
H10A H 0.7933 -0.0787 0.7956 0.074 Uiso 1 1 calc R . .
H10B H 0.8218 0.0352 0.8519 0.074 Uiso 1 1 calc R . .
C5 C 0.9185(4) -0.3212(14) 0.7747(5) 0.069(3) Uani 1 1 d . . .
H5B H 0.9325 -0.2859 0.7462 0.082 Uiso 1 1 calc R . .
H5A H 0.9062 -0.4257 0.7564 0.082 Uiso 1 1 calc R . .
C22 C 0.9345(3) -0.0230(12) 0.6156(5) 0.047(2) Uani 1 1 d D . .
N1 N 0.84565(19) -0.0878(9) 0.7955(3) 0.0369(16) Uani 1 1 d . . .
C20 C 0.8708(2) 0.0034(11) 0.5604(4) 0.046(2) Uani 1 1 d D . .
C8 C 0.7687(3) 0.5488(12) 0.5876(5) 0.053(3) Uani 1 1 d . . .
H8C H 0.7545 0.6496 0.5732 0.080 Uiso 1 1 calc R . .
H8A H 0.7518 0.4591 0.5858 0.080 Uiso 1 1 calc R . .
H8B H 0.7822 0.5253 0.5574 0.080 Uiso 1 1 calc R . .
C23 C 0.9277(2) 0.1397(12) 0.5921(4) 0.052(3) Uani 1 1 d D . .
C100 C 0.9300(3) 0.2277(13) 0.9177(4) 0.047(2) Uani 1 1 d . . .
H100 H 0.9350 0.2379 0.8749 0.057 Uiso 1 1 calc R . .
C3 C 0.8537(2) 0.0174(10) 0.7516(4) 0.0309(19) Uani 1 1 d . . .
C7 C 0.9454(3) -0.3480(15) 0.8458(7) 0.077(4) Uani 1 1 d . . .
H7B H 0.9638 -0.4297 0.8455 0.116 Uiso 1 1 calc R . .
H7C H 0.9319 -0.3861 0.8740 0.116 Uiso 1 1 calc R . .
H7A H 0.9580 -0.2457 0.8640 0.116 Uiso 1 1 calc R . .
C28 C 0.9569(3) 0.2710(19) 0.6000(6) 0.089(5) Uani 1 1 d . . .
H28A H 0.9639 0.2715 0.5601 0.133 Uiso 1 1 calc R . .
H28B H 0.9788 0.2486 0.6404 0.133 Uiso 1 1 calc R . .
H28C H 0.9466 0.3773 0.6047 0.133 Uiso 1 1 calc R . .
C29 C 0.8701(4) 0.3103(16) 0.5193(6) 0.089(5) Uani 1 1 d . . .
H29A H 0.8873 0.4018 0.5349 0.134 Uiso 1 1 calc R . .
H29B H 0.8476 0.3325 0.5289 0.134 Uiso 1 1 calc R . .
H29C H 0.8635 0.2957 0.4705 0.134 Uiso 1 1 calc R . .
C27 C 0.9749(4) -0.092(2) 0.6519(6) 0.119(7) Uani 1 1 d . . .
H27A H 0.9879 -0.0933 0.6200 0.179 Uiso 1 1 calc R . .
H27B H 0.9734 -0.2036 0.6674 0.179 Uiso 1 1 calc R . .
H27C H 0.9884 -0.0239 0.6908 0.179 Uiso 1 1 calc R . .
C25 C 0.8286(3) -0.028(2) 0.5250(6) 0.126(7) Uani 1 1 d . . .
H25A H 0.8150 0.0738 0.5232 0.189 Uiso 1 1 calc R . .
H25B H 0.8207 -0.1092 0.5506 0.189 Uiso 1 1 calc R . .
H25C H 0.8235 -0.0674 0.4790 0.189 Uiso 1 1 calc R . .
C26 C 0.8946(5) -0.293(2) 0.5991(9) 0.122(6) Uani 1 1 d U . .
H26A H 0.8984 -0.3470 0.5609 0.183 Uiso 1 1 calc R . .
H26B H 0.8694 -0.3148 0.5975 0.183 Uiso 1 1 calc R . .
H26C H 0.9127 -0.3349 0.6416 0.183 Uiso 1 1 calc R . .
O100 O 1.0000 0.507(3) 0.7500 0.098(9) Uani 0.50 2 d SP . .


_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 C1 2.044(9) . ?
Ir1 N2 2.095(6) . ?
Ir1 C20 2.106(8) . ?
Ir1 C21 2.107(8) . ?
Ir1 C22 2.151(8) . ?
Ir1 C24 2.212(8) . ?
Ir1 C23 2.237(9) . ?
Ir1 Cl1 2.415(2) . ?
P1 F4 1.562(6) . ?
P1 F2 1.565(6) . ?
P1 F5 1.581(6) . ?
P1 F1 1.584(6) . ?
P1 F6 1.588(6) . ?
P1 F3 1.589(6) . ?
Cl11 C100 1.767(9) . ?
Cl12 C100 1.743(9) . ?
Cl10 C100 1.740(11) . ?
N6 C2 1.334(10) . ?
N6 N4 1.347(8) . ?
N6 C6 1.473(10) . ?
N2 N4 1.310(9) . ?
N2 C4 1.356(9) . ?
C6 C8 1.497(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 C2 1.366(11) . ?
C4 C3 1.416(11) . ?
C24 C23 1.385(8) . ?
C24 C20 1.401(8) . ?
C24 C29 1.524(13) . ?
C21 C22 1.400(9) . ?
C21 C20 1.409(8) . ?
C21 C26 1.503(18) . ?
N3 N5 1.327(10) . ?
N3 N1 1.332(10) . ?
C1 N5 1.359(10) . ?
C1 C3 1.376(11) . ?
C2 H2 0.9300 . ?
N5 C5 1.473(12) . ?
C10 N1 1.448(11) . ?
C10 H10C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C5 C7 1.473(15) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C22 C23 1.390(9) . ?
C22 C27 1.545(14) . ?
N1 C3 1.359(10) . ?
C20 C25 1.517(13) . ?
C8 H8C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C23 C28 1.496(14) . ?
C100 H100 0.9800 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7A 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C1 Ir1 N2 75.7(3) . . ?
C1 Ir1 C20 114.8(3) . . ?
N2 Ir1 C20 103.5(3) . . ?
C1 Ir1 C21 102.2(3) . . ?
N2 Ir1 C21 138.8(4) . . ?
C20 Ir1 C21 39.1(2) . . ?
C1 Ir1 C22 123.0(4) . . ?
N2 Ir1 C22 160.3(3) . . ?
C20 Ir1 C22 64.5(3) . . ?
C21 Ir1 C22 38.4(2) . . ?
C1 Ir1 C24 151.1(3) . . ?
N2 Ir1 C24 99.5(3) . . ?
C20 Ir1 C24 37.8(2) . . ?
C21 Ir1 C24 62.5(3) . . ?
C22 Ir1 C24 61.2(3) . . ?
C1 Ir1 C23 159.7(3) . . ?
N2 Ir1 C23 124.6(3) . . ?
C20 Ir1 C23 63.5(3) . . ?
C21 Ir1 C23 63.0(3) . . ?
C22 Ir1 C23 36.9(2) . . ?
C24 Ir1 C23 36.3(2) . . ?
C1 Ir1 Cl1 88.3(2) . . ?
N2 Ir1 Cl1 84.92(17) . . ?
C20 Ir1 Cl1 156.7(2) . . ?
C21 Ir1 Cl1 136.2(3) . . ?
C22 Ir1 Cl1 100.8(3) . . ?
C24 Ir1 Cl1 120.0(2) . . ?
C23 Ir1 Cl1 93.7(2) . . ?
F4 P1 F2 91.7(4) . . ?
F4 P1 F5 90.5(3) . . ?
F2 P1 F5 92.0(4) . . ?
F4 P1 F1 90.8(3) . . ?
F2 P1 F1 90.5(4) . . ?
F5 P1 F1 177.1(4) . . ?
F4 P1 F6 88.9(4) . . ?
F2 P1 F6 179.3(4) . . ?
F5 P1 F6 87.7(4) . . ?
F1 P1 F6 89.7(4) . . ?
F4 P1 F3 178.7(4) . . ?
F2 P1 F3 89.6(4) . . ?
F5 P1 F3 89.6(3) . . ?
F1 P1 F3 89.1(3) . . ?
F6 P1 F3 89.8(4) . . ?
C2 N6 N4 112.1(6) . . ?
C2 N6 C6 128.8(7) . . ?
N4 N6 C6 118.7(7) . . ?
N4 N2 C4 111.5(6) . . ?
N4 N2 Ir1 129.2(5) . . ?
C4 N2 Ir1 119.3(5) . . ?
N6 C6 C8 110.9(7) . . ?
N6 C6 H6A 109.5 . . ?
C8 C6 H6A 109.5 . . ?
N6 C6 H6B 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C4 C2 106.4(7) . . ?
N2 C4 C3 110.8(7) . . ?
C2 C4 C3 142.9(7) . . ?
C23 C24 C20 110.5(8) . . ?
C23 C24 C29 122.8(9) . . ?
C20 C24 C29 126.6(9) . . ?
C23 C24 Ir1 72.9(5) . . ?
C20 C24 Ir1 67.0(4) . . ?
C29 C24 Ir1 128.0(6) . . ?
C22 C21 C20 107.9(7) . . ?
C22 C21 C26 127.1(11) . . ?
C20 C21 C26 124.5(11) . . ?
C22 C21 Ir1 72.5(5) . . ?
C20 C21 Ir1 70.4(5) . . ?
C26 C21 Ir1 128.7(9) . . ?
N5 N3 N1 104.5(7) . . ?
N5 C1 C3 102.6(7) . . ?
N5 C1 Ir1 141.1(7) . . ?
C3 C1 Ir1 116.3(6) . . ?
N2 N4 N6 104.6(6) . . ?
N6 C2 C4 105.4(7) . . ?
N6 C2 H2 127.3 . . ?
C4 C2 H2 127.3 . . ?
N3 N5 C1 114.2(7) . . ?
N3 N5 C5 117.5(8) . . ?
C1 N5 C5 128.2(8) . . ?
N1 C10 H10C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C5 C7 113.5(9) . . ?
N5 C5 H5B 108.9 . . ?
C7 C5 H5B 108.9 . . ?
N5 C5 H5A 108.9 . . ?
C7 C5 H5A 108.9 . . ?
H5B C5 H5A 107.7 . . ?
C23 C22 C21 109.2(8) . . ?
C23 C22 C27 122.5(11) . . ?
C21 C22 C27 128.0(11) . . ?
C23 C22 Ir1 75.0(5) . . ?
C21 C22 Ir1 69.1(5) . . ?
C27 C22 Ir1 127.1(7) . . ?
N3 N1 C3 110.3(7) . . ?
N3 N1 C10 120.0(7) . . ?
C3 N1 C10 129.7(8) . . ?
C24 C20 C21 105.8(7) . . ?
C24 C20 C25 124.5(11) . . ?
C21 C20 C25 129.3(11) . . ?
C24 C20 Ir1 75.2(5) . . ?
C21 C20 Ir1 70.5(5) . . ?
C25 C20 Ir1 125.1(7) . . ?
C6 C8 H8C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C24 C23 C22 106.4(8) . . ?
C24 C23 C28 127.1(10) . . ?
C22 C23 C28 126.4(9) . . ?
C24 C23 Ir1 70.9(5) . . ?
C22 C23 Ir1 68.2(5) . . ?
C28 C23 Ir1 128.2(7) . . ?
Cl10 C100 Cl12 110.6(6) . . ?
Cl10 C100 Cl11 110.0(5) . . ?
Cl12 C100 Cl11 110.2(5) . . ?
Cl10 C100 H100 108.6 . . ?
Cl12 C100 H100 108.6 . . ?
Cl11 C100 H100 108.6 . . ?
N1 C3 C1 108.4(7) . . ?
N1 C3 C4 133.7(8) . . ?
C1 C3 C4 117.8(7) . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.695
_refine_diff_density_min         -2.381
_refine_diff_density_rms         0.168
_database_code_depnum_ccdc_archive 'CCDC 1010867'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sar401m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H33 Cl3 F6 Ir N6 P'
_chemical_formula_weight         813.05

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6814(14)
_cell_length_b                   12.408(2)
_cell_length_c                   16.186(3)
_cell_angle_alpha                78.662(4)
_cell_angle_beta                 85.451(4)
_cell_angle_gamma                72.021(4)
_cell_volume                     1438.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5349
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    5.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10986
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.54
_reflns_number_total             6333
_reflns_number_gt                5349
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Smart Software'
_computing_cell_refinement       'Saint+ Software'
_computing_data_reduction        'Saint+ Software'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  ShelXL

_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)+(0.0000P)²+39.2666P] 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         6333
_refine_ls_number_parameters     350
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.159
_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 0.28347(5) 0.35702(3) 0.32733(2) 0.01627(11) Uani 1 1 d . . .
Cl1 Cl -0.0365(3) 0.4170(2) 0.36458(15) 0.0247(5) Uani 1 1 d . . .
P1 P -0.3108(4) -0.0664(2) 0.19456(17) 0.0263(6) Uani 1 1 d . . .
F2 F -0.1217(8) -0.1526(6) 0.2309(4) 0.0351(15) Uani 1 1 d . . .
F5 F -0.5022(8) 0.0207(6) 0.1569(4) 0.0348(15) Uani 1 1 d . . .
N6 N 0.1446(11) 0.4025(7) 0.1391(5) 0.0196(16) Uani 1 1 d . . .
F3 F -0.3946(11) -0.1702(6) 0.2056(6) 0.055(2) Uani 1 1 d . . .
N5 N 0.2731(11) 0.1062(6) 0.4182(5) 0.0189(16) Uani 1 1 d . . .
C25 C 0.3966(18) 0.6037(10) 0.2307(8) 0.039(3) Uani 1 1 d . . .
H25A H 0.2720 0.6522 0.2301 0.059 Uiso 1 1 calc R . .
H25B H 0.4291 0.5809 0.1768 0.059 Uiso 1 1 calc R . .
H25C H 0.4759 0.6452 0.2422 0.059 Uiso 1 1 calc R . .
C5 C 0.2926(15) 0.1088(8) 0.5062(6) 0.028(2) Uani 1 1 d . . .
H5A H 0.3650 0.1590 0.5106 0.033 Uiso 1 1 calc R . .
H5B H 0.3553 0.0320 0.5357 0.033 Uiso 1 1 calc R . .
N1 N 0.2129(10) 0.0407(7) 0.3167(5) 0.0175(15) Uani 1 1 d . . .
N3 N 0.2466(12) 0.0134(7) 0.3981(5) 0.0217(17) Uani 1 1 d . . .
C1 C 0.2630(13) 0.1942(8) 0.3511(6) 0.0197(18) Uani 1 1 d U . .
F6 F -0.2297(11) 0.0395(7) 0.1808(7) 0.071(3) Uani 1 1 d . . .
F4 F -0.2449(12) -0.0871(8) 0.1023(5) 0.065(3) Uani 1 1 d . . .
F1 F -0.3847(11) -0.0460(8) 0.2865(5) 0.062(2) Uani 1 1 d . . .
N2 N 0.1243(12) 0.2395(7) 0.1294(5) 0.0227(17) Uani 1 1 d . . .
C20 C 0.4166(14) 0.4983(8) 0.2980(6) 0.023(2) Uani 1 1 d . . .
C22 C 0.5554(13) 0.3206(8) 0.3803(6) 0.0201(19) Uani 1 1 d . . .
C28 C 0.3910(17) 0.3622(10) 0.5254(6) 0.034(3) Uani 1 1 d . . .
H28A H 0.4734 0.2885 0.5483 0.051 Uiso 1 1 calc R . .
H28B H 0.2671 0.3614 0.5376 0.051 Uiso 1 1 calc R . .
H28C H 0.4135 0.4207 0.5503 0.051 Uiso 1 1 calc R . .
C3 C 0.2251(11) 0.1490(8) 0.2835(5) 0.0160(17) Uani 1 1 d . . .
C29 C 0.1939(16) 0.5954(9) 0.4089(8) 0.034(3) Uani 1 1 d . . .
H29A H 0.2433 0.6230 0.4503 0.051 Uiso 1 1 calc R . .
H29B H 0.0928 0.5692 0.4333 0.051 Uiso 1 1 calc R . .
H29C H 0.1524 0.6567 0.3618 0.051 Uiso 1 1 calc R . .
C27 C 0.6880(14) 0.2048(9) 0.4073(7) 0.028(2) Uani 1 1 d . . .
H27A H 0.6957 0.1582 0.3656 0.043 Uiso 1 1 calc R . .
H27B H 0.6475 0.1687 0.4602 0.043 Uiso 1 1 calc R . .
H27C H 0.8064 0.2127 0.4138 0.043 Uiso 1 1 calc R . .
N4 N 0.0975(12) 0.3463(7) 0.0862(5) 0.0256(18) Uani 1 1 d . . .
C10 C 0.1778(14) -0.0449(8) 0.2757(6) 0.022(2) Uani 1 1 d . . .
H10A H 0.1982 -0.1165 0.3148 0.034 Uiso 1 1 calc R . .
H10B H 0.2589 -0.0562 0.2278 0.034 Uiso 1 1 calc R . .
H10C H 0.0533 -0.0185 0.2576 0.034 Uiso 1 1 calc R . .
C6 C 0.1027(15) 0.1528(11) 0.5466(7) 0.036(3) Uani 1 1 d . . .
H6A H 0.1154 0.1539 0.6049 0.055 Uiso 1 1 calc R . .
H6B H 0.0316 0.1029 0.5421 0.055 Uiso 1 1 calc R . .
H6C H 0.0421 0.2294 0.5180 0.055 Uiso 1 1 calc R . .
C7 C 0.1167(17) 0.5262(9) 0.1086(7) 0.034(3) Uani 1 1 d . . .
H7A H 0.1189 0.5417 0.0475 0.041 Uiso 1 1 calc R . .
H7B H 0.2156 0.5481 0.1275 0.041 Uiso 1 1 calc R . .
C4 C 0.1868(12) 0.2305(8) 0.2071(6) 0.0181(18) Uani 1 1 d . . .
C24 C 0.3389(15) 0.4979(9) 0.3797(7) 0.027(2) Uani 1 1 d . . .
C11 C 0.0857(15) 0.1551(9) 0.0896(7) 0.028(2) Uani 1 1 d . . .
H11A H 0.0438 0.1899 0.0334 0.042 Uiso 1 1 calc R . .
H11B H -0.0074 0.1273 0.1216 0.042 Uiso 1 1 calc R . .
H11C H 0.1950 0.0918 0.0872 0.042 Uiso 1 1 calc R . .
C26 C 0.6717(16) 0.3513(10) 0.2257(7) 0.034(2) Uani 1 1 d . . .
H26A H 0.7853 0.3659 0.2315 0.051 Uiso 1 1 calc R . .
H26B H 0.6168 0.3952 0.1735 0.051 Uiso 1 1 calc R . .
H26C H 0.6942 0.2707 0.2260 0.051 Uiso 1 1 calc R . .
C8 C -0.062(2) 0.5962(10) 0.1404(9) 0.058(4) Uani 1 1 d . . .
H8A H -0.0768 0.6766 0.1201 0.086 Uiso 1 1 calc R . .
H8B H -0.0637 0.5813 0.2009 0.086 Uiso 1 1 calc R . .
H8C H -0.1600 0.5759 0.1206 0.086 Uiso 1 1 calc R . .
C21 C 0.5483(13) 0.3847(8) 0.2957(6) 0.0194(18) Uani 1 1 d U . .
C23 C 0.4206(14) 0.3874(8) 0.4325(6) 0.0213(19) Uani 1 1 d . . .
Cl10 Cl 0.2074(4) -0.1494(3) 0.07241(19) 0.0390(6) Uani 1 1 d . . .
C2 C 0.2059(12) 0.3376(8) 0.2142(6) 0.0187(18) Uani 1 1 d . . .
Cl11 Cl 0.4606(5) -0.3226(4) -0.0127(2) 0.0616(10) Uani 1 1 d . . .
C100 C 0.4258(17) -0.1922(11) 0.0232(8) 0.040(3) Uani 1 1 d . . .
H10D H 0.4358 -0.1325 -0.0240 0.048 Uiso 1 1 calc R . .
H10E H 0.5197 -0.2018 0.0631 0.048 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.034(9) . ?
Ir1 C2 2.049(9) . ?
Ir1 C21 2.172(9) . ?
Ir1 C22 2.203(9) . ?
Ir1 C23 2.220(9) . ?
Ir1 C20 2.246(10) . ?
Ir1 C24 2.248(10) . ?
Ir1 Cl1 2.402(2) . ?
P1 F4 1.582(8) . ?
P1 F3 1.584(8) . ?
P1 F1 1.589(8) . ?
P1 F6 1.590(8) . ?
P1 F2 1.591(7) . ?
P1 F5 1.613(6) . ?
N6 N4 1.338(11) . ?
N6 C2 1.349(11) . ?
N6 C7 1.470(12) . ?
N5 N3 1.332(11) . ?
N5 C1 1.369(12) . ?
N5 C5 1.453(12) . ?
C25 C20 1.505(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C5 C6 1.533(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N1 N3 1.321(10) . ?
N1 C3 1.375(11) . ?
N1 C10 1.456(12) . ?
C1 C3 1.410(13) . ?
N2 N4 1.334(11) . ?
N2 C4 1.354(11) . ?
N2 C11 1.445(12) . ?
C20 C24 1.406(14) . ?
C20 C21 1.464(13) . ?
C22 C21 1.438(13) . ?
C22 C23 1.441(14) . ?
C22 C27 1.488(13) . ?
C28 C23 1.489(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C3 C4 1.421(12) . ?
C29 C24 1.496(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.493(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 C2 1.409(13) . ?
C24 C23 1.448(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C26 C21 1.458(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
Cl10 C100 1.770(12) . ?
Cl11 C100 1.764(14) . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?

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
C1 Ir1 C2 76.5(4) . . ?
C1 Ir1 C21 119.9(4) . . ?
C2 Ir1 C21 102.2(4) . . ?
C1 Ir1 C22 98.9(4) . . ?
C2 Ir1 C22 131.7(4) . . ?
C21 Ir1 C22 38.4(3) . . ?
C1 Ir1 C23 110.6(4) . . ?
C2 Ir1 C23 166.9(4) . . ?
C21 Ir1 C23 64.7(4) . . ?
C22 Ir1 C23 38.0(4) . . ?
C1 Ir1 C20 158.5(4) . . ?
C2 Ir1 C20 106.3(4) . . ?
C21 Ir1 C20 38.7(3) . . ?
C22 Ir1 C20 62.9(3) . . ?
C23 Ir1 C20 63.0(3) . . ?
C1 Ir1 C24 146.8(4) . . ?
C2 Ir1 C24 136.7(4) . . ?
C21 Ir1 C24 63.5(4) . . ?
C22 Ir1 C24 62.5(4) . . ?
C23 Ir1 C24 37.8(3) . . ?
C20 Ir1 C24 36.5(4) . . ?
C1 Ir1 Cl1 85.9(3) . . ?
C2 Ir1 Cl1 87.0(3) . . ?
C21 Ir1 Cl1 153.9(3) . . ?
C22 Ir1 Cl1 141.2(3) . . ?
C23 Ir1 Cl1 104.3(3) . . ?
C20 Ir1 Cl1 115.4(3) . . ?
C24 Ir1 Cl1 92.9(3) . . ?
F4 P1 F3 89.1(5) . . ?
F4 P1 F1 177.7(5) . . ?
F3 P1 F1 89.4(5) . . ?
F4 P1 F6 89.8(6) . . ?
F3 P1 F6 178.3(5) . . ?
F1 P1 F6 91.8(6) . . ?
F4 P1 F2 90.3(4) . . ?
F3 P1 F2 90.3(4) . . ?
F1 P1 F2 91.3(4) . . ?
F6 P1 F2 91.0(4) . . ?
F4 P1 F5 89.2(4) . . ?
F3 P1 F5 89.6(4) . . ?
F1 P1 F5 89.2(4) . . ?
F6 P1 F5 89.1(4) . . ?
F2 P1 F5 179.5(4) . . ?
N4 N6 C2 114.9(8) . . ?
N4 N6 C7 115.8(8) . . ?
C2 N6 C7 129.2(8) . . ?
N3 N5 C1 113.8(8) . . ?
N3 N5 C5 119.0(8) . . ?
C1 N5 C5 127.0(8) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C5 C6 109.4(8) . . ?
N5 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
N5 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N3 N1 C3 111.3(7) . . ?
N3 N1 C10 118.3(7) . . ?
C3 N1 C10 130.3(8) . . ?
N1 N3 N5 105.4(7) . . ?
N5 C1 C3 102.9(8) . . ?
N5 C1 Ir1 138.7(7) . . ?
C3 C1 Ir1 118.4(7) . . ?
N4 N2 C4 110.3(8) . . ?
N4 N2 C11 118.8(8) . . ?
C4 N2 C11 130.8(8) . . ?
C24 C20 C21 108.3(8) . . ?
C24 C20 C25 125.2(10) . . ?
C21 C20 C25 125.4(10) . . ?
C24 C20 Ir1 71.8(6) . . ?
C21 C20 Ir1 67.9(5) . . ?
C25 C20 Ir1 135.3(7) . . ?
C21 C22 C23 109.5(8) . . ?
C21 C22 C27 123.5(9) . . ?
C23 C22 C27 127.0(9) . . ?
C21 C22 Ir1 69.6(5) . . ?
C23 C22 Ir1 71.6(5) . . ?
C27 C22 Ir1 126.4(6) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C3 C1 106.7(8) . . ?
N1 C3 C4 138.9(8) . . ?
C1 C3 C4 113.6(8) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 N4 N6 104.5(7) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C7 C8 110.9(10) . . ?
N6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C4 C2 108.4(8) . . ?
N2 C4 C3 138.9(9) . . ?
C2 C4 C3 112.5(8) . . ?
C20 C24 C23 109.6(9) . . ?
C20 C24 C29 126.0(10) . . ?
C23 C24 C29 124.4(10) . . ?
C20 C24 Ir1 71.7(6) . . ?
C23 C24 Ir1 70.0(5) . . ?
C29 C24 Ir1 124.5(7) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C21 C26 126.5(9) . . ?
C22 C21 C20 106.2(8) . . ?
C26 C21 C20 126.4(9) . . ?
C22 C21 Ir1 72.0(5) . . ?
C26 C21 Ir1 128.0(7) . . ?
C20 C21 Ir1 73.4(5) . . ?
C22 C23 C24 106.2(8) . . ?
C22 C23 C28 128.7(9) . . ?
C24 C23 C28 124.0(9) . . ?
C22 C23 Ir1 70.3(5) . . ?
C24 C23 Ir1 72.1(5) . . ?
C28 C23 Ir1 131.2(7) . . ?
N6 C2 C4 101.7(8) . . ?
N6 C2 Ir1 139.2(7) . . ?
C4 C2 Ir1 118.6(6) . . ?
Cl11 C100 Cl10 110.8(6) . . ?
Cl11 C100 H10D 109.5 . . ?
Cl10 C100 H10D 109.5 . . ?
Cl11 C100 H10E 109.5 . . ?
Cl10 C100 H10E 109.5 . . ?
H10D C100 H10E 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         2.522
_refine_diff_density_min         -2.593
_refine_diff_density_rms         0.335
_database_code_depnum_ccdc_archive 'CCDC 1002758'
