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

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#
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#                                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.
#
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#  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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data_imw1685p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 F4 Ir N7'
_chemical_formula_sum            'C34 H20 F4 Ir N7'
_chemical_formula_weight         794.77

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'
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)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   17.1044(6)
_cell_length_b                   9.5727(3)
_cell_length_c                   17.7156(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.776(2)
_cell_angle_gamma                90.00
_cell_volume                     2828.85(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    4.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3278
_exptl_absorpt_correction_T_max  0.3808
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45693
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.57
_reflns_number_total             6460
_reflns_number_gt                4754
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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 > 2sigma(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. 
 Structure is a neutral mononuclear Iridium complex. It was solved by direct
 methods and all hydrogens were added in calculated positions. 


;

_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)+(0.0338P)²+18.3980P] 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         6460
_refine_ls_number_parameters     415
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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 0.252855(13) 0.96698(2) 0.043462(14) 0.02114(8) Uani 1 1 d . . .
N111 N 0.1855(3) 1.1592(5) 0.0317(3) 0.0237(11) Uani 1 1 d U . .
C112 C 0.1147(4) 1.1529(7) 0.0563(4) 0.0231(13) Uani 1 1 d U . .
C113 C 0.0713(4) 1.2718(7) 0.0641(4) 0.0268(14) Uani 1 1 d U . .
H113 H 0.0227 1.2649 0.0816 0.032 Uiso 1 1 calc R . .
C114 C 0.0988(4) 1.4010(7) 0.0463(4) 0.0329(15) Uani 1 1 d U . .
H114 H 0.0703 1.4840 0.0522 0.040 Uiso 1 1 calc R . .
C115 C 0.1697(4) 1.4064(7) 0.0196(4) 0.0353(16) Uani 1 1 d U . .
H115 H 0.1897 1.4935 0.0064 0.042 Uiso 1 1 calc R . .
C116 C 0.2104(4) 1.2848(7) 0.0124(4) 0.0294(15) Uani 1 1 d U . .
H116 H 0.2578 1.2899 -0.0070 0.035 Uiso 1 1 calc R . .
N121 N 0.1425(3) 0.9063(5) 0.0699(3) 0.0219(11) Uani 1 1 d U . .
C122 C 0.0929(3) 1.0113(6) 0.0762(4) 0.0218(12) Uani 1 1 d U . .
N123 N 0.0288(3) 0.9719(6) 0.1023(3) 0.0240(10) Uani 1 1 d U . .
C124 C 0.0429(3) 0.8350(7) 0.1119(3) 0.0216(12) Uani 1 1 d U . .
N125 N 0.1110(3) 0.7880(5) 0.0932(3) 0.0237(11) Uani 1 1 d U . .
C131 C -0.0110(3) 0.7420(7) 0.1434(4) 0.0247(13) Uani 1 1 d U . .
N132 N 0.0000(3) 0.6043(6) 0.1412(3) 0.0317(13) Uani 1 1 d U . .
C133 C -0.0479(4) 0.5226(8) 0.1713(4) 0.0375(16) Uani 1 1 d U . .
H133 H -0.0413 0.4244 0.1682 0.045 Uiso 1 1 calc R . .
C134 C -0.1076(4) 0.5725(8) 0.2073(5) 0.0420(18) Uani 1 1 d U . .
H134 H -0.1403 0.5104 0.2286 0.050 Uiso 1 1 calc R . .
C135 C -0.1169(4) 0.7167(8) 0.2104(5) 0.0401(18) Uani 1 1 d U . .
H135 H -0.1556 0.7559 0.2353 0.048 Uiso 1 1 calc R . .
C136 C -0.0698(4) 0.8004(8) 0.1772(4) 0.0362(16) Uani 1 1 d U . .
H136 H -0.0768 0.8989 0.1771 0.043 Uiso 1 1 calc R . .
N211 N 0.2984(3) 0.9942(5) 0.1587(3) 0.0267(12) Uani 1 1 d U . .
C212 C 0.3468(4) 0.8906(8) 0.1960(4) 0.0337(14) Uani 1 1 d U . .
C213 C 0.3830(5) 0.9026(11) 0.2745(5) 0.054(2) Uani 1 1 d U . .
H213 H 0.4167 0.8302 0.3002 0.065 Uiso 1 1 calc R . .
C214 C 0.3694(5) 1.0200(12) 0.3144(5) 0.063(2) Uani 1 1 d U . .
H214 H 0.3933 1.0291 0.3680 0.076 Uiso 1 1 calc R . .
C215 C 0.3213(5) 1.1235(11) 0.2765(5) 0.053(2) Uani 1 1 d U . .
H215 H 0.3119 1.2052 0.3037 0.064 Uiso 1 1 calc R . .
C216 C 0.2866(4) 1.1098(8) 0.1994(4) 0.0375(16) Uani 1 1 d U . .
H216 H 0.2535 1.1829 0.1738 0.045 Uiso 1 1 calc R . .
C221 C 0.3125(3) 0.7863(6) 0.0669(4) 0.0251(13) Uani 1 1 d U . .
C222 C 0.3542(4) 0.7716(7) 0.1450(4) 0.0325(14) Uani 1 1 d U . .
C223 C 0.4004(4) 0.6520(8) 0.1680(5) 0.0414(17) Uani 1 1 d U . .
C224 C 0.4046(4) 0.5452(8) 0.1177(5) 0.0453(18) Uani 1 1 d U . .
H224 H 0.4344 0.4628 0.1343 0.054 Uiso 1 1 calc R . .
C225 C 0.3642(4) 0.5621(7) 0.0426(5) 0.0373(16) Uani 1 1 d U . .
C226 C 0.3188(4) 0.6791(7) 0.0148(4) 0.0322(15) Uani 1 1 d U . .
H226 H 0.2925 0.6861 -0.0382 0.039 Uiso 1 1 calc R . .
F227 F 0.4432(3) 0.6383(6) 0.2414(3) 0.0623(15) Uani 1 1 d . . .
F228 F 0.3678(3) 0.4579(4) -0.0083(3) 0.0544(13) Uani 1 1 d . . .
N311 N 0.2214(3) 0.9314(5) -0.0719(3) 0.0222(11) Uani 1 1 d U . .
C312 C 0.2777(4) 0.9690(7) -0.1159(3) 0.0236(12) Uani 1 1 d U . .
C313 C 0.2624(4) 0.9416(7) -0.1930(4) 0.0318(15) Uani 1 1 d U . .
H313 H 0.3001 0.9687 -0.2224 0.038 Uiso 1 1 calc R . .
C314 C 0.1916(4) 0.8737(7) -0.2294(4) 0.0341(15) Uani 1 1 d U . .
H314 H 0.1809 0.8542 -0.2833 0.041 Uiso 1 1 calc R . .
C315 C 0.1379(4) 0.8358(7) -0.1857(4) 0.0339(15) Uani 1 1 d U . .
H315 H 0.0895 0.7897 -0.2091 0.041 Uiso 1 1 calc R . .
C316 C 0.1548(4) 0.8649(7) -0.1081(4) 0.0303(14) Uani 1 1 d U . .
H316 H 0.1175 0.8365 -0.0786 0.036 Uiso 1 1 calc R . .
C321 C 0.3484(3) 1.0513(6) 0.0118(4) 0.0217(12) Uani 1 1 d U . .
C322 C 0.3468(3) 1.0410(6) -0.0674(4) 0.0222(12) Uani 1 1 d U . .
C323 C 0.4107(4) 1.0997(7) -0.0949(4) 0.0257(13) Uani 1 1 d U . .
C324 C 0.4721(4) 1.1700(7) -0.0484(4) 0.0295(14) Uani 1 1 d U . .
H324 H 0.5140 1.2107 -0.0684 0.035 Uiso 1 1 calc R . .
C325 C 0.4711(4) 1.1792(6) 0.0278(4) 0.0262(13) Uani 1 1 d U . .
C326 C 0.4119(4) 1.1221(6) 0.0602(4) 0.0260(13) Uani 1 1 d U . .
H326 H 0.4143 1.1306 0.1141 0.031 Uiso 1 1 calc R . .
F327 F 0.5319(2) 1.2503(4) 0.0744(2) 0.0373(10) Uani 1 1 d . . .
F328 F 0.4119(2) 1.0893(5) -0.1714(2) 0.0396(10) Uani 1 1 d . . .


_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
Ir1 C221 2.004(6) . ?
Ir1 C321 2.011(6) . ?
Ir1 N311 2.024(5) . ?
Ir1 N211 2.034(6) . ?
Ir1 N121 2.124(5) . ?
Ir1 N111 2.156(5) . ?
N111 C116 1.345(8) . ?
N111 C112 1.376(8) . ?
C112 C113 1.383(8) . ?
C112 C122 1.469(8) . ?
C113 C114 1.385(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.397(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.376(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C122 1.336(8) . ?
N121 N125 1.357(7) . ?
C122 N123 1.336(7) . ?
N123 C124 1.337(8) . ?
C124 N125 1.357(8) . ?
C124 C131 1.477(8) . ?
C131 N132 1.333(8) . ?
C131 C136 1.396(9) . ?
N132 C133 1.326(8) . ?
C133 C134 1.403(10) . ?
C133 H133 0.9500 . ?
C134 C135 1.392(10) . ?
C134 H134 0.9500 . ?
C135 C136 1.360(9) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N211 C216 1.361(9) . ?
N211 C212 1.365(9) . ?
C212 C213 1.397(10) . ?
C212 C222 1.477(10) . ?
C213 C214 1.375(13) . ?
C213 H213 0.9500 . ?
C214 C215 1.366(13) . ?
C214 H214 0.9500 . ?
C215 C216 1.369(10) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.400(9) . ?
C221 C222 1.416(9) . ?
C222 C223 1.399(10) . ?
C223 F227 1.349(9) . ?
C223 C224 1.368(12) . ?
C224 C225 1.366(11) . ?
C224 H224 0.9500 . ?
C225 F228 1.356(8) . ?
C225 C226 1.390(9) . ?
C226 H226 0.9500 . ?
N311 C316 1.338(8) . ?
N311 C312 1.413(7) . ?
C312 C313 1.358(9) . ?
C312 C322 1.471(9) . ?
C313 C314 1.400(9) . ?
C313 H313 0.9500 . ?
C314 C315 1.375(10) . ?
C314 H314 0.9500 . ?
C315 C316 1.368(10) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.400(9) . ?
C321 C326 1.401(9) . ?
C322 C323 1.408(8) . ?
C323 C324 1.361(9) . ?
C323 F328 1.365(7) . ?
C324 C325 1.356(9) . ?
C324 H324 0.9500 . ?
C325 F327 1.358(7) . ?
C325 C326 1.383(9) . ?
C326 H326 0.9500 . ?

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
C221 Ir1 C321 89.8(2) . . ?
C221 Ir1 N311 94.2(2) . . ?
C321 Ir1 N311 80.6(2) . . ?
C221 Ir1 N211 80.7(2) . . ?
C321 Ir1 N211 94.2(2) . . ?
N311 Ir1 N211 172.81(19) . . ?
C221 Ir1 N121 98.9(2) . . ?
C321 Ir1 N121 171.2(2) . . ?
N311 Ir1 N121 97.20(19) . . ?
N211 Ir1 N121 88.63(19) . . ?
C221 Ir1 N111 173.2(2) . . ?
C321 Ir1 N111 94.6(2) . . ?
N311 Ir1 N111 91.7(2) . . ?
N211 Ir1 N111 93.7(2) . . ?
N121 Ir1 N111 76.88(19) . . ?
C116 N111 C112 118.0(5) . . ?
C116 N111 Ir1 126.6(4) . . ?
C112 N111 Ir1 114.9(4) . . ?
N111 C112 C113 121.7(6) . . ?
N111 C112 C122 113.9(5) . . ?
C113 C112 C122 124.4(6) . . ?
C112 C113 C114 119.7(6) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C113 C114 C115 118.3(6) . . ?
C113 C114 H114 120.8 . . ?
C115 C114 H114 120.8 . . ?
C116 C115 C114 119.6(6) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
N111 C116 C115 122.6(6) . . ?
N111 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C122 N121 N125 107.5(5) . . ?
C122 N121 Ir1 115.1(4) . . ?
N125 N121 Ir1 136.6(4) . . ?
N121 C122 N123 113.6(5) . . ?
N121 C122 C112 118.3(5) . . ?
N123 C122 C112 128.0(6) . . ?
C122 N123 C124 100.5(5) . . ?
N123 C124 N125 115.8(5) . . ?
N123 C124 C131 121.9(5) . . ?
N125 C124 C131 122.3(6) . . ?
C124 N125 N121 102.6(5) . . ?
N132 C131 C136 121.9(6) . . ?
N132 C131 C124 118.7(6) . . ?
C136 C131 C124 119.3(6) . . ?
C133 N132 C131 117.9(6) . . ?
N132 C133 C134 124.0(7) . . ?
N132 C133 H133 118.0 . . ?
C134 C133 H133 118.0 . . ?
C135 C134 C133 117.2(7) . . ?
C135 C134 H134 121.4 . . ?
C133 C134 H134 121.4 . . ?
C136 C135 C134 118.9(7) . . ?
C136 C135 H135 120.6 . . ?
C134 C135 H135 120.6 . . ?
C135 C136 C131 120.1(7) . . ?
C135 C136 H136 119.9 . . ?
C131 C136 H136 119.9 . . ?
C216 N211 C212 118.6(6) . . ?
C216 N211 Ir1 124.6(5) . . ?
C212 N211 Ir1 116.7(5) . . ?
N211 C212 C213 120.7(8) . . ?
N211 C212 C222 112.9(6) . . ?
C213 C212 C222 126.4(7) . . ?
C214 C213 C212 119.4(8) . . ?
C214 C213 H213 120.3 . . ?
C212 C213 H213 120.3 . . ?
C215 C214 C213 119.5(8) . . ?
C215 C214 H214 120.3 . . ?
C213 C214 H214 120.3 . . ?
C214 C215 C216 120.1(8) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
N211 C216 C215 121.6(8) . . ?
N211 C216 H216 119.2 . . ?
C215 C216 H216 119.2 . . ?
C226 C221 C222 118.4(6) . . ?
C226 C221 Ir1 127.3(5) . . ?
C222 C221 Ir1 114.3(5) . . ?
C223 C222 C221 119.7(7) . . ?
C223 C222 C212 124.9(7) . . ?
C221 C222 C212 115.3(6) . . ?
F227 C223 C224 117.3(7) . . ?
F227 C223 C222 120.7(8) . . ?
C224 C223 C222 121.9(7) . . ?
C225 C224 C223 117.2(7) . . ?
C225 C224 H224 121.4 . . ?
C223 C224 H224 121.4 . . ?
F228 C225 C224 118.3(6) . . ?
F228 C225 C226 117.5(7) . . ?
C224 C225 C226 124.3(7) . . ?
C225 C226 C221 118.4(7) . . ?
C225 C226 H226 120.8 . . ?
C221 C226 H226 120.8 . . ?
C316 N311 C312 117.9(6) . . ?
C316 N311 Ir1 124.9(4) . . ?
C312 N311 Ir1 116.9(4) . . ?
C313 C312 N311 120.2(6) . . ?
C313 C312 C322 129.0(6) . . ?
N311 C312 C322 110.8(5) . . ?
C312 C313 C314 120.5(6) . . ?
C312 C313 H313 119.8 . . ?
C314 C313 H313 119.8 . . ?
C315 C314 C313 118.8(7) . . ?
C315 C314 H314 120.6 . . ?
C313 C314 H314 120.6 . . ?
C316 C315 C314 119.5(6) . . ?
C316 C315 H315 120.2 . . ?
C314 C315 H315 120.2 . . ?
N311 C316 C315 123.1(6) . . ?
N311 C316 H316 118.4 . . ?
C315 C316 H316 118.4 . . ?
C322 C321 C326 119.2(6) . . ?
C322 C321 Ir1 114.5(4) . . ?
C326 C321 Ir1 126.3(5) . . ?
C321 C322 C323 118.3(6) . . ?
C321 C322 C312 117.0(5) . . ?
C323 C322 C312 124.7(6) . . ?
C324 C323 F328 117.3(6) . . ?
C324 C323 C322 122.8(6) . . ?
F328 C323 C322 119.9(6) . . ?
C325 C324 C323 117.2(6) . . ?
C325 C324 H324 121.4 . . ?
C323 C324 H324 121.4 . . ?
C324 C325 F327 117.5(6) . . ?
C324 C325 C326 124.0(6) . . ?
F327 C325 C326 118.5(6) . . ?
C325 C326 C321 118.5(6) . . ?
C325 C326 H326 120.8 . . ?
C321 C326 H326 120.8 . . ?

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
C221 Ir1 N111 C116 127.2(17) . . . . ?
C321 Ir1 N111 C116 -2.4(6) . . . . ?
N311 Ir1 N111 C116 -83.2(6) . . . . ?
N211 Ir1 N111 C116 92.1(6) . . . . ?
N121 Ir1 N111 C116 179.8(6) . . . . ?
C221 Ir1 N111 C112 -44.0(19) . . . . ?
C321 Ir1 N111 C112 -173.7(4) . . . . ?
N311 Ir1 N111 C112 105.6(4) . . . . ?
N211 Ir1 N111 C112 -79.1(4) . . . . ?
N121 Ir1 N111 C112 8.6(4) . . . . ?
C116 N111 C112 C113 -2.5(9) . . . . ?
Ir1 N111 C112 C113 169.6(5) . . . . ?
C116 N111 C112 C122 -179.9(6) . . . . ?
Ir1 N111 C112 C122 -7.9(7) . . . . ?
N111 C112 C113 C114 0.5(10) . . . . ?
C122 C112 C113 C114 177.7(6) . . . . ?
C112 C113 C114 C115 1.1(10) . . . . ?
C113 C114 C115 C116 -0.7(11) . . . . ?
C112 N111 C116 C115 2.9(10) . . . . ?
Ir1 N111 C116 C115 -168.1(5) . . . . ?
C114 C115 C116 N111 -1.4(11) . . . . ?
C221 Ir1 N121 C122 166.5(5) . . . . ?
C321 Ir1 N121 C122 -22.9(17) . . . . ?
N311 Ir1 N121 C122 -98.0(4) . . . . ?
N211 Ir1 N121 C122 86.2(4) . . . . ?
N111 Ir1 N121 C122 -8.0(4) . . . . ?
C221 Ir1 N121 N125 -2.0(6) . . . . ?
C321 Ir1 N121 N125 168.6(13) . . . . ?
N311 Ir1 N121 N125 93.4(6) . . . . ?
N211 Ir1 N121 N125 -82.3(6) . . . . ?
N111 Ir1 N121 N125 -176.5(6) . . . . ?
N125 N121 C122 N123 -0.2(7) . . . . ?
Ir1 N121 C122 N123 -172.0(4) . . . . ?
N125 N121 C122 C112 178.3(5) . . . . ?
Ir1 N121 C122 C112 6.5(7) . . . . ?
N111 C112 C122 N121 1.0(8) . . . . ?
C113 C112 C122 N121 -176.4(6) . . . . ?
N111 C112 C122 N123 179.2(6) . . . . ?
C113 C112 C122 N123 1.9(11) . . . . ?
N121 C122 N123 C124 0.3(7) . . . . ?
C112 C122 N123 C124 -178.0(6) . . . . ?
C122 N123 C124 N125 -0.3(7) . . . . ?
C122 N123 C124 C131 177.8(6) . . . . ?
N123 C124 N125 N121 0.1(7) . . . . ?
C131 C124 N125 N121 -178.0(5) . . . . ?
C122 N121 N125 C124 0.0(6) . . . . ?
Ir1 N121 N125 C124 169.1(5) . . . . ?
N123 C124 C131 N132 170.5(6) . . . . ?
N125 C124 C131 N132 -11.5(9) . . . . ?
N123 C124 C131 C136 -12.1(9) . . . . ?
N125 C124 C131 C136 165.9(6) . . . . ?
C136 C131 N132 C133 1.1(10) . . . . ?
C124 C131 N132 C133 178.5(6) . . . . ?
C131 N132 C133 C134 -2.0(11) . . . . ?
N132 C133 C134 C135 0.7(12) . . . . ?
C133 C134 C135 C136 1.6(12) . . . . ?
C134 C135 C136 C131 -2.5(12) . . . . ?
N132 C131 C136 C135 1.1(11) . . . . ?
C124 C131 C136 C135 -176.2(7) . . . . ?
C221 Ir1 N211 C216 179.4(5) . . . . ?
C321 Ir1 N211 C216 90.3(5) . . . . ?
N311 Ir1 N211 C216 134.3(15) . . . . ?
N121 Ir1 N211 C216 -81.3(5) . . . . ?
N111 Ir1 N211 C216 -4.6(5) . . . . ?
C221 Ir1 N211 C212 2.3(4) . . . . ?
C321 Ir1 N211 C212 -86.8(4) . . . . ?
N311 Ir1 N211 C212 -42.9(17) . . . . ?
N121 Ir1 N211 C212 101.5(4) . . . . ?
N111 Ir1 N211 C212 178.3(4) . . . . ?
C216 N211 C212 C213 0.5(9) . . . . ?
Ir1 N211 C212 C213 177.8(5) . . . . ?
C216 N211 C212 C222 179.9(5) . . . . ?
Ir1 N211 C212 C222 -2.8(7) . . . . ?
N211 C212 C213 C214 0.1(12) . . . . ?
C222 C212 C213 C214 -179.2(8) . . . . ?
C212 C213 C214 C215 -0.5(14) . . . . ?
C213 C214 C215 C216 0.3(14) . . . . ?
C212 N211 C216 C215 -0.7(10) . . . . ?
Ir1 N211 C216 C215 -177.8(5) . . . . ?
C214 C215 C216 N211 0.3(12) . . . . ?
C321 Ir1 C221 C226 -84.8(5) . . . . ?
N311 Ir1 C221 C226 -4.2(5) . . . . ?
N211 Ir1 C221 C226 -179.1(6) . . . . ?
N121 Ir1 C221 C226 93.7(5) . . . . ?
N111 Ir1 C221 C226 145.3(16) . . . . ?
C321 Ir1 C221 C222 93.1(5) . . . . ?
N311 Ir1 C221 C222 173.7(4) . . . . ?
N211 Ir1 C221 C222 -1.2(4) . . . . ?
N121 Ir1 C221 C222 -88.3(4) . . . . ?
N111 Ir1 C221 C222 -37(2) . . . . ?
C226 C221 C222 C223 0.3(9) . . . . ?
Ir1 C221 C222 C223 -177.8(5) . . . . ?
C226 C221 C222 C212 178.2(5) . . . . ?
Ir1 C221 C222 C212 0.1(7) . . . . ?
N211 C212 C222 C223 179.5(6) . . . . ?
C213 C212 C222 C223 -1.1(11) . . . . ?
N211 C212 C222 C221 1.7(8) . . . . ?
C213 C212 C222 C221 -178.9(7) . . . . ?
C221 C222 C223 F227 177.3(6) . . . . ?
C212 C222 C223 F227 -0.4(10) . . . . ?
C221 C222 C223 C224 -2.3(10) . . . . ?
C212 C222 C223 C224 180.0(6) . . . . ?
F227 C223 C224 C225 -177.1(6) . . . . ?
C222 C223 C224 C225 2.5(11) . . . . ?
C223 C224 C225 F228 179.8(6) . . . . ?
C223 C224 C225 C226 -0.9(10) . . . . ?
F228 C225 C226 C221 178.3(5) . . . . ?
C224 C225 C226 C221 -1.0(10) . . . . ?
C222 C221 C226 C225 1.3(9) . . . . ?
Ir1 C221 C226 C225 179.1(4) . . . . ?
C221 Ir1 N311 C316 89.1(5) . . . . ?
C321 Ir1 N311 C316 178.2(5) . . . . ?
N211 Ir1 N311 C316 133.6(14) . . . . ?
N121 Ir1 N311 C316 -10.4(5) . . . . ?
N111 Ir1 N311 C316 -87.4(5) . . . . ?
C221 Ir1 N311 C312 -85.0(4) . . . . ?
C321 Ir1 N311 C312 4.1(4) . . . . ?
N211 Ir1 N311 C312 -40.5(18) . . . . ?
N121 Ir1 N311 C312 175.4(4) . . . . ?
N111 Ir1 N311 C312 98.4(4) . . . . ?
C316 N311 C312 C313 2.0(9) . . . . ?
Ir1 N311 C312 C313 176.6(5) . . . . ?
C316 N311 C312 C322 179.9(5) . . . . ?
Ir1 N311 C312 C322 -5.5(7) . . . . ?
N311 C312 C313 C314 -1.1(10) . . . . ?
C322 C312 C313 C314 -178.6(6) . . . . ?
C312 C313 C314 C315 0.2(10) . . . . ?
C313 C314 C315 C316 -0.1(10) . . . . ?
C312 N311 C316 C315 -2.0(9) . . . . ?
Ir1 N311 C316 C315 -176.1(5) . . . . ?
C314 C315 C316 N311 1.0(11) . . . . ?
C221 Ir1 C321 C322 92.8(5) . . . . ?
N311 Ir1 C321 C322 -1.5(4) . . . . ?
N211 Ir1 C321 C322 173.4(4) . . . . ?
N121 Ir1 C321 C322 -77.9(15) . . . . ?
N111 Ir1 C321 C322 -92.5(4) . . . . ?
C221 Ir1 C321 C326 -90.1(5) . . . . ?
N311 Ir1 C321 C326 175.6(5) . . . . ?
N211 Ir1 C321 C326 -9.5(5) . . . . ?
N121 Ir1 C321 C326 99.2(15) . . . . ?
N111 Ir1 C321 C326 84.6(5) . . . . ?
C326 C321 C322 C323 1.5(8) . . . . ?
Ir1 C321 C322 C323 178.8(4) . . . . ?
C326 C321 C322 C312 -178.4(5) . . . . ?
Ir1 C321 C322 C312 -1.1(7) . . . . ?
C313 C312 C322 C321 -178.1(6) . . . . ?
N311 C312 C322 C321 4.2(8) . . . . ?
C313 C312 C322 C323 2.0(11) . . . . ?
N311 C312 C322 C323 -175.7(6) . . . . ?
C321 C322 C323 C324 -2.3(9) . . . . ?
C312 C322 C323 C324 177.6(6) . . . . ?
C321 C322 C323 F328 178.8(5) . . . . ?
C312 C322 C323 F328 -1.4(9) . . . . ?
F328 C323 C324 C325 -179.5(5) . . . . ?
C322 C323 C324 C325 1.6(9) . . . . ?
C323 C324 C325 F327 -179.4(5) . . . . ?
C323 C324 C325 C326 0.0(10) . . . . ?
C324 C325 C326 C321 -0.7(9) . . . . ?
F327 C325 C326 C321 178.7(5) . . . . ?
C322 C321 C326 C325 -0.1(8) . . . . ?
Ir1 C321 C326 C325 -177.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.754
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.183
_database_code_depnum_ccdc_archive 'CCDC 982724'
#######################################################################
#
#                 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_imw1619p21n2ndgo

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47H34F4IrN8O, NO3, CH2Cl2, 2(O)'
_chemical_formula_sum            'C48 H40 Cl2 F4 Ir N9 O6'
_chemical_formula_weight         1177.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   18.9728(8)
_cell_length_b                   11.4267(6)
_cell_length_c                   22.2515(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.572(3)
_cell_angle_gamma                90.00
_cell_volume                     4545.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9221
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.61

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_T_max  0.7876
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70928
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.60
_reflns_number_total             10445
_reflns_number_gt                6475
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 The structure is a mononuclear Ir complex and was solved by direct methods.
 All protons were added in calculated positions. The protons on the two water
 molecules could not be located from the data and therefore were left out of
 the refinement. This led to a difference in calculated and reported formulae
 of 4 protons.

 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 > 2sigma(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)+(0.0509P)²+8.9350P] 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         10445
_refine_ls_number_parameters     632
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.036
_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 0.279287(12) 0.22445(3) -0.000878(11) 0.04030(10) Uani 1 1 d . . .
N111 N 0.2994(3) 0.0788(6) 0.0648(3) 0.0489(15) Uani 1 1 d U . .
C112 C 0.2398(4) 0.0328(8) 0.0766(3) 0.0522(18) Uani 1 1 d U . .
C113 C 0.2451(4) -0.0621(8) 0.1160(3) 0.058(2) Uani 1 1 d U . .
H113 H 0.2021 -0.0931 0.1230 0.070 Uiso 1 1 calc R . .
C114 C 0.3150(4) -0.1110(9) 0.1451(3) 0.059(2) Uani 1 1 d U . .
H114 H 0.3206 -0.1755 0.1732 0.071 Uiso 1 1 calc R . .
C115 C 0.3759(4) -0.0662(8) 0.1333(3) 0.057(2) Uani 1 1 d U . .
H115 H 0.4238 -0.1008 0.1522 0.069 Uiso 1 1 calc R . .
C116 C 0.3672(4) 0.0294(8) 0.0938(3) 0.0523(19) Uani 1 1 d U . .
H116 H 0.4099 0.0616 0.0866 0.063 Uiso 1 1 calc R . .
N121 N 0.1017(3) 0.2242(7) -0.0190(3) 0.0529(15) Uani 1 1 d U . .
N122 N 0.1722(3) 0.1922(6) 0.0080(2) 0.0420(14) Uani 1 1 d U . .
C123 C 0.1692(3) 0.0948(8) 0.0420(3) 0.0540(18) Uani 1 1 d U . .
C124 C 0.0953(4) 0.0703(9) 0.0377(3) 0.059(2) Uani 1 1 d U . .
H124 H 0.0777 0.0086 0.0575 0.071 Uiso 1 1 calc R . .
C125 C 0.0546(4) 0.1559(9) -0.0018(3) 0.062(2) Uani 1 1 d U . .
H125 H 0.0019 0.1652 -0.0147 0.074 Uiso 1 1 calc R . .
C126 C 0.0852(3) 0.3401(8) -0.0473(3) 0.0532(18) Uani 1 1 d U . .
H12A H 0.0322 0.3423 -0.0753 0.064 Uiso 1 1 calc R . .
H12B H 0.1165 0.3539 -0.0744 0.064 Uiso 1 1 calc R . .
N131 N -0.0979(3) 0.2912(6) 0.2673(3) 0.0502(15) Uani 1 1 d U . .
C132 C -0.0335(3) 0.2671(7) 0.2548(3) 0.0436(15) Uani 1 1 d U . .
C133 C 0.0036(4) 0.1614(8) 0.2737(4) 0.0552(18) Uani 1 1 d U . .
H133 H 0.0460 0.1425 0.2619 0.066 Uiso 1 1 calc R . .
C134 C -0.0216(5) 0.0835(8) 0.3101(4) 0.062(2) Uani 1 1 d U . .
H134 H 0.0049 0.0129 0.3249 0.075 Uiso 1 1 calc R . .
C135 C -0.0853(4) 0.1089(8) 0.3247(4) 0.0580(19) Uani 1 1 d U . .
H135 H -0.1037 0.0572 0.3494 0.070 Uiso 1 1 calc R . .
C136 C -0.1210(4) 0.2140(8) 0.3015(3) 0.0526(17) Uani 1 1 d U . .
H136 H -0.1652 0.2321 0.3107 0.063 Uiso 1 1 calc R . .
N141 N 0.0731(3) 0.4565(7) 0.1949(3) 0.0535(16) Uani 1 1 d U . .
N142 N 0.0572(3) 0.3471(7) 0.2100(3) 0.0505(15) Uani 1 1 d U . .
C143 C -0.0050(3) 0.3608(7) 0.2256(3) 0.0469(16) Uani 1 1 d U . .
C144 C -0.0275(4) 0.4770(8) 0.2198(3) 0.0527(18) Uani 1 1 d U . .
H144 H -0.0699 0.5090 0.2276 0.063 Uiso 1 1 calc R . .
C145 C 0.0242(4) 0.5361(8) 0.2004(4) 0.0576(19) Uani 1 1 d U . .
H145 H 0.0250 0.6177 0.1925 0.069 Uiso 1 1 calc R . .
C146 C 0.1412(4) 0.4793(9) 0.1787(3) 0.059(2) Uani 1 1 d U . .
H14A H 0.1745 0.4103 0.1906 0.071 Uiso 1 1 calc R . .
H14B H 0.1681 0.5469 0.2039 0.071 Uiso 1 1 calc R . .
C151 C 0.0985(3) 0.4370(8) 0.0006(3) 0.0542(18) Uani 1 1 d U . .
C152 C 0.1129(3) 0.4138(9) 0.0652(3) 0.0548(19) Uani 1 1 d U . .
H152 H 0.1153 0.3352 0.0797 0.066 Uiso 1 1 calc R . .
C153 C 0.1235(3) 0.5049(8) 0.1080(3) 0.0531(18) Uani 1 1 d U . .
C154 C 0.1207(3) 0.6194(9) 0.0870(3) 0.0563(19) Uani 1 1 d U . .
H154 H 0.1283 0.6824 0.1163 0.068 Uiso 1 1 calc R . .
C155 C 0.1067(3) 0.6413(8) 0.0223(3) 0.0543(19) Uani 1 1 d U . .
C156 C 0.0954(3) 0.5519(8) -0.0211(3) 0.0524(18) Uani 1 1 d U . .
H156 H 0.0858 0.5680 -0.0650 0.063 Uiso 1 1 calc R . .
O157 O 0.1061(3) 0.7575(6) 0.0061(2) 0.0594(16) Uani 1 1 d . . .
C158 C 0.0873(4) 0.7865(9) -0.0610(4) 0.064(2) Uani 1 1 d . . .
H15A H 0.1230 0.7486 -0.0781 0.096 Uiso 1 1 calc R . .
H15B H 0.0897 0.8715 -0.0658 0.096 Uiso 1 1 calc R . .
H15C H 0.0366 0.7589 -0.0845 0.096 Uiso 1 1 calc R . .
N211 N 0.2987(3) 0.3577(7) 0.0648(3) 0.0587(18) Uani 1 1 d U . .
C212 C 0.2895(4) 0.4683(9) 0.0429(4) 0.0593(19) Uani 1 1 d U . .
C213 C 0.2992(4) 0.5615(10) 0.0851(4) 0.073(2) Uani 1 1 d U . .
H213 H 0.2938 0.6394 0.0693 0.087 Uiso 1 1 calc R . .
C214 C 0.3163(5) 0.5423(12) 0.1491(5) 0.087(3) Uani 1 1 d U . .
H214 H 0.3212 0.6059 0.1778 0.105 Uiso 1 1 calc R . .
C215 C 0.3260(4) 0.4302(12) 0.1709(4) 0.083(3) Uani 1 1 d U . .
H215 H 0.3394 0.4155 0.2154 0.100 Uiso 1 1 calc R . .
C216 C 0.3164(4) 0.3366(10) 0.1286(3) 0.068(2) Uani 1 1 d U . .
H216 H 0.3222 0.2585 0.1441 0.082 Uiso 1 1 calc R . .
C221 C 0.2587(3) 0.3648(6) -0.0580(3) 0.0359(14) Uani 1 1 d U . .
C222 C 0.2690(3) 0.4740(7) -0.0266(4) 0.0479(16) Uani 1 1 d U . .
C223 C 0.2570(4) 0.5751(7) -0.0637(4) 0.0545(18) Uani 1 1 d U . .
C224 C 0.2356(4) 0.5752(7) -0.1288(4) 0.0531(18) Uani 1 1 d U . .
H224 H 0.2273 0.6457 -0.1527 0.064 Uiso 1 1 calc R . .
C225 C 0.2266(4) 0.4664(6) -0.1578(3) 0.0420(15) Uani 1 1 d U . .
C226 C 0.2371(3) 0.3625(6) -0.1247(3) 0.0366(14) Uani 1 1 d U . .
H226 H 0.2299 0.2900 -0.1468 0.044 Uiso 1 1 calc R . .
F227 F 0.2673(3) 0.6827(4) -0.0349(3) 0.0755(15) Uani 1 1 d U . .
F228 F 0.2058(2) 0.4632(4) -0.22203(19) 0.0525(10) Uani 1 1 d U . .
N311 N 0.2648(3) 0.0995(5) -0.0701(2) 0.0360(12) Uani 1 1 d U . .
C312 C 0.3279(3) 0.0664(6) -0.0827(3) 0.0374(14) Uani 1 1 d U . .
C313 C 0.3238(4) -0.0246(7) -0.1252(3) 0.0443(16) Uani 1 1 d U . .
H313 H 0.3676 -0.0485 -0.1335 0.053 Uiso 1 1 calc R . .
C314 C 0.2570(4) -0.0806(7) -0.1555(3) 0.0486(17) Uani 1 1 d U . .
H314 H 0.2547 -0.1433 -0.1841 0.058 Uiso 1 1 calc R . .
C315 C 0.1930(4) -0.0441(7) -0.1437(3) 0.0472(17) Uani 1 1 d U . .
H315 H 0.1461 -0.0804 -0.1646 0.057 Uiso 1 1 calc R . .
C316 C 0.1990(3) 0.0459(7) -0.1010(3) 0.0411(15) Uani 1 1 d U . .
H316 H 0.1553 0.0712 -0.0929 0.049 Uiso 1 1 calc R . .
C321 C 0.3809(3) 0.2277(7) -0.0082(3) 0.0432(15) Uani 1 1 d U . .
C322 C 0.3936(3) 0.1380(6) -0.0483(3) 0.0377(14) Uani 1 1 d U . .
C323 C 0.4642(4) 0.1297(7) -0.0540(3) 0.0433(16) Uani 1 1 d U . .
C324 C 0.5218(4) 0.2017(7) -0.0239(4) 0.0519(19) Uani 1 1 d U . .
H324 H 0.5695 0.1926 -0.0285 0.062 Uiso 1 1 calc R . .
C325 C 0.5085(3) 0.2888(7) 0.0139(4) 0.0507(17) Uani 1 1 d U . .
C326 C 0.4399(3) 0.3032(7) 0.0227(3) 0.0472(17) Uani 1 1 d U . .
H326 H 0.4331 0.3638 0.0494 0.057 Uiso 1 1 calc R . .
F327 F 0.4767(2) 0.0438(4) -0.0924(2) 0.0563(11) Uani 1 1 d U . .
F328 F 0.5647(2) 0.3638(5) 0.0436(3) 0.0756(15) Uani 1 1 d U . .
O11 O 0.4892(4) 0.3097(7) 0.3367(3) 0.085(2) Uani 1 1 d . . .
O12 O 0.5037(4) 0.4917(6) 0.3457(4) 0.084(2) Uani 1 1 d . . .
O13 O 0.3950(3) 0.4177(8) 0.3297(3) 0.086(2) Uani 1 1 d . . .
N14 N 0.4622(3) 0.4060(8) 0.3372(3) 0.0536(18) Uani 1 1 d . . .
Cl11 Cl 0.51606(16) 0.2487(2) 0.18337(12) 0.0891(9) Uani 1 1 d . . .
Cl12 Cl 0.66943(12) 0.3333(2) 0.23287(10) 0.0616(5) Uani 1 1 d . . .
C13S C 0.5884(4) 0.2934(9) 0.2511(4) 0.060(2) Uani 1 1 d . . .
H13A H 0.6011 0.2291 0.2827 0.073 Uiso 1 1 calc R . .
H13B H 0.5715 0.3612 0.2705 0.073 Uiso 1 1 calc R . .
O1S O 0.3133(6) 0.2022(10) 0.2441(6) 0.152(4) Uani 1 1 d . . .
O2S O 0.1586(3) 0.1610(6) 0.2035(3) 0.0722(17) Uani 1 1 d . . .


_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
Ir1 C321 1.990(6) . ?
Ir1 C221 2.002(7) . ?
Ir1 N311 2.051(6) . ?
Ir1 N211 2.057(7) . ?
Ir1 N122 2.139(5) . ?
Ir1 N111 2.163(6) . ?
N111 C112 1.349(9) . ?
N111 C116 1.355(8) . ?
C112 C113 1.377(11) . ?
C112 C123 1.482(9) . ?
C113 C114 1.382(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.368(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.378(11) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 N122 1.321(7) . ?
N121 C125 1.336(9) . ?
N121 C126 1.455(10) . ?
N122 C123 1.358(10) . ?
C123 C124 1.399(10) . ?
C124 C125 1.367(11) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C151 1.499(11) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
N131 C136 1.332(10) . ?
N131 C132 1.368(8) . ?
C132 C133 1.390(11) . ?
C132 C143 1.448(10) . ?
C133 C134 1.391(12) . ?
C133 H133 0.9500 . ?
C134 C135 1.382(11) . ?
C134 H134 0.9500 . ?
C135 C136 1.391(12) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N141 C145 1.334(10) . ?
N141 N142 1.354(9) . ?
N141 C146 1.475(9) . ?
N142 C143 1.346(8) . ?
C143 C144 1.388(11) . ?
C144 C145 1.375(11) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C153 1.524(9) . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
C151 C156 1.394(12) . ?
C151 C152 1.396(9) . ?
C152 C153 1.380(12) . ?
C152 H152 0.9500 . ?
C153 C154 1.385(12) . ?
C154 C155 1.395(10) . ?
C154 H154 0.9500 . ?
C155 C156 1.373(11) . ?
C155 O157 1.375(10) . ?
C156 H156 0.9500 . ?
O157 C158 1.453(9) . ?
C158 H15A 0.9800 . ?
C158 H15B 0.9800 . ?
C158 H15C 0.9800 . ?
N211 C212 1.346(12) . ?
N211 C216 1.365(10) . ?
C212 C213 1.392(11) . ?
C212 C222 1.463(11) . ?
C213 C214 1.369(14) . ?
C213 H213 0.9500 . ?
C214 C215 1.360(16) . ?
C214 H214 0.9500 . ?
C215 C216 1.397(13) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.402(9) . ?
C221 C222 1.411(10) . ?
C222 C223 1.393(12) . ?
C223 C224 1.368(12) . ?
C223 F227 1.370(9) . ?
C224 C225 1.385(10) . ?
C224 H224 0.9500 . ?
C225 F228 1.349(8) . ?
C225 C226 1.376(10) . ?
C226 H226 0.9500 . ?
N311 C316 1.352(8) . ?
N311 C312 1.373(7) . ?
C312 C313 1.389(9) . ?
C312 C322 1.473(9) . ?
C313 C314 1.378(10) . ?
C313 H313 0.9500 . ?
C314 C315 1.389(10) . ?
C314 H314 0.9500 . ?
C315 C316 1.379(10) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.396(10) . ?
C321 C322 1.432(10) . ?
C322 C323 1.390(8) . ?
C323 C324 1.353(10) . ?
C323 F327 1.373(8) . ?
C324 C325 1.379(10) . ?
C324 H324 0.9500 . ?
C325 F328 1.355(8) . ?
C325 C326 1.390(9) . ?
C326 H326 0.9500 . ?
O11 N14 1.215(9) . ?
O12 N14 1.232(9) . ?
O13 N14 1.237(8) . ?
Cl11 C13S 1.741(8) . ?
Cl12 C13S 1.776(8) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?

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
C321 Ir1 C221 85.5(3) . . ?
C321 Ir1 N311 80.9(3) . . ?
C221 Ir1 N311 97.6(2) . . ?
C321 Ir1 N211 95.5(3) . . ?
C221 Ir1 N211 79.0(3) . . ?
N311 Ir1 N211 175.3(2) . . ?
C321 Ir1 N122 171.1(3) . . ?
C221 Ir1 N122 102.0(2) . . ?
N311 Ir1 N122 93.3(2) . . ?
N211 Ir1 N122 90.6(2) . . ?
C321 Ir1 N111 96.5(2) . . ?
C221 Ir1 N111 176.6(2) . . ?
N311 Ir1 N111 85.5(2) . . ?
N211 Ir1 N111 98.0(3) . . ?
N122 Ir1 N111 76.3(2) . . ?
C112 N111 C116 118.1(7) . . ?
C112 N111 Ir1 117.5(5) . . ?
C116 N111 Ir1 124.4(5) . . ?
N111 C112 C113 122.8(6) . . ?
N111 C112 C123 112.6(7) . . ?
C113 C112 C123 124.6(7) . . ?
C112 C113 C114 118.1(7) . . ?
C112 C113 H113 121.0 . . ?
C114 C113 H113 121.0 . . ?
C115 C114 C113 119.9(8) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 119.4(7) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
N111 C116 C115 121.7(7) . . ?
N111 C116 H116 119.2 . . ?
C115 C116 H116 119.2 . . ?
N122 N121 C125 112.3(6) . . ?
N122 N121 C126 119.2(6) . . ?
C125 N121 C126 126.1(6) . . ?
N121 N122 C123 104.8(5) . . ?
N121 N122 Ir1 139.4(4) . . ?
C123 N122 Ir1 114.3(4) . . ?
N122 C123 C124 110.7(6) . . ?
N122 C123 C112 118.8(6) . . ?
C124 C123 C112 130.5(8) . . ?
C125 C124 C123 103.8(7) . . ?
C125 C124 H124 128.1 . . ?
C123 C124 H124 128.1 . . ?
N121 C125 C124 108.3(6) . . ?
N121 C125 H125 125.9 . . ?
C124 C125 H125 125.9 . . ?
N121 C126 C151 113.8(6) . . ?
N121 C126 H12A 108.8 . . ?
C151 C126 H12A 108.8 . . ?
N121 C126 H12B 108.8 . . ?
C151 C126 H12B 108.8 . . ?
H12A C126 H12B 107.7 . . ?
C136 N131 C132 118.0(7) . . ?
N131 C132 C133 120.7(7) . . ?
N131 C132 C143 115.8(7) . . ?
C133 C132 C143 123.4(6) . . ?
C132 C133 C134 119.5(7) . . ?
C132 C133 H133 120.2 . . ?
C134 C133 H133 120.2 . . ?
C135 C134 C133 120.0(8) . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 116.7(8) . . ?
C134 C135 H135 121.6 . . ?
C136 C135 H135 121.6 . . ?
N131 C136 C135 124.8(7) . . ?
N131 C136 H136 117.6 . . ?
C135 C136 H136 117.6 . . ?
C145 N141 N142 112.8(6) . . ?
C145 N141 C146 126.5(8) . . ?
N142 N141 C146 120.6(7) . . ?
C143 N142 N141 104.2(6) . . ?
N142 C143 C144 110.9(7) . . ?
N142 C143 C132 121.4(7) . . ?
C144 C143 C132 126.9(6) . . ?
C145 C144 C143 105.7(7) . . ?
C145 C144 H144 127.2 . . ?
C143 C144 H144 127.2 . . ?
N141 C145 C144 106.6(8) . . ?
N141 C145 H145 126.7 . . ?
C144 C145 H145 126.7 . . ?
N141 C146 C153 112.2(6) . . ?
N141 C146 H14A 109.2 . . ?
C153 C146 H14A 109.2 . . ?
N141 C146 H14B 109.2 . . ?
C153 C146 H14B 109.2 . . ?
H14A C146 H14B 107.9 . . ?
C156 C151 C152 120.5(8) . . ?
C156 C151 C126 118.2(6) . . ?
C152 C151 C126 121.4(8) . . ?
C153 C152 C151 120.0(8) . . ?
C153 C152 H152 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C153 C154 120.0(7) . . ?
C152 C153 C146 119.9(8) . . ?
C154 C153 C146 120.1(8) . . ?
C153 C154 C155 119.4(9) . . ?
C153 C154 H154 120.3 . . ?
C155 C154 H154 120.3 . . ?
C156 C155 O157 123.2(6) . . ?
C156 C155 C154 121.5(8) . . ?
O157 C155 C154 115.2(8) . . ?
C155 C156 C151 118.6(7) . . ?
C155 C156 H156 120.7 . . ?
C151 C156 H156 120.7 . . ?
C155 O157 C158 117.9(7) . . ?
O157 C158 H15A 109.5 . . ?
O157 C158 H15B 109.5 . . ?
H15A C158 H15B 109.5 . . ?
O157 C158 H15C 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
C212 N211 C216 120.0(8) . . ?
C212 N211 Ir1 117.8(5) . . ?
C216 N211 Ir1 122.1(7) . . ?
N211 C212 C213 120.1(8) . . ?
N211 C212 C222 112.5(7) . . ?
C213 C212 C222 127.4(9) . . ?
C214 C213 C212 120.8(11) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C215 C214 C213 118.6(10) . . ?
C215 C214 H214 120.7 . . ?
C213 C214 H214 120.7 . . ?
C214 C215 C216 120.6(9) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
N211 C216 C215 119.8(10) . . ?
N211 C216 H216 120.1 . . ?
C215 C216 H216 120.1 . . ?
C226 C221 C222 118.9(7) . . ?
C226 C221 Ir1 125.6(5) . . ?
C222 C221 Ir1 115.4(5) . . ?
C223 C222 C221 118.2(7) . . ?
C223 C222 C212 126.5(7) . . ?
C221 C222 C212 115.3(8) . . ?
C224 C223 F227 116.0(8) . . ?
C224 C223 C222 124.0(7) . . ?
F227 C223 C222 119.9(7) . . ?
C223 C224 C225 116.1(8) . . ?
C223 C224 H224 122.0 . . ?
C225 C224 H224 122.0 . . ?
F228 C225 C226 118.9(6) . . ?
F228 C225 C224 117.7(7) . . ?
C226 C225 C224 123.5(7) . . ?
C225 C226 C221 119.3(6) . . ?
C225 C226 H226 120.3 . . ?
C221 C226 H226 120.3 . . ?
C316 N311 C312 119.4(6) . . ?
C316 N311 Ir1 124.4(4) . . ?
C312 N311 Ir1 116.0(4) . . ?
N311 C312 C313 119.4(6) . . ?
N311 C312 C322 112.6(6) . . ?
C313 C312 C322 127.9(5) . . ?
C314 C313 C312 120.8(6) . . ?
C314 C313 H313 119.6 . . ?
C312 C313 H313 119.6 . . ?
C313 C314 C315 119.2(7) . . ?
C313 C314 H314 120.4 . . ?
C315 C314 H314 120.4 . . ?
C316 C315 C314 118.6(7) . . ?
C316 C315 H315 120.7 . . ?
C314 C315 H315 120.7 . . ?
N311 C316 C315 122.5(6) . . ?
N311 C316 H316 118.8 . . ?
C315 C316 H316 118.8 . . ?
C326 C321 C322 118.4(5) . . ?
C326 C321 Ir1 127.5(5) . . ?
C322 C321 Ir1 114.0(5) . . ?
C323 C322 C321 118.3(6) . . ?
C323 C322 C312 126.0(6) . . ?
C321 C322 C312 115.7(5) . . ?
C324 C323 F327 117.6(5) . . ?
C324 C323 C322 123.8(6) . . ?
F327 C323 C322 118.6(6) . . ?
C323 C324 C325 117.3(6) . . ?
C323 C324 H324 121.3 . . ?
C325 C324 H324 121.3 . . ?
F328 C325 C324 118.6(6) . . ?
F328 C325 C326 118.5(7) . . ?
C324 C325 C326 122.8(7) . . ?
C325 C326 C321 119.4(7) . . ?
C325 C326 H326 120.3 . . ?
C321 C326 H326 120.3 . . ?
O11 N14 O12 118.1(7) . . ?
O11 N14 O13 121.1(9) . . ?
O12 N14 O13 120.8(8) . . ?
Cl11 C13S Cl12 111.6(4) . . ?
Cl11 C13S H13A 109.3 . . ?
Cl12 C13S H13A 109.3 . . ?
Cl11 C13S H13B 109.3 . . ?
Cl12 C13S H13B 109.3 . . ?
H13A C13S H13B 108.0 . . ?

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
C321 Ir1 N111 C112 -170.3(6) . . . . ?
C221 Ir1 N111 C112 64(4) . . . . ?
N311 Ir1 N111 C112 -90.0(6) . . . . ?
N211 Ir1 N111 C112 93.1(6) . . . . ?
N122 Ir1 N111 C112 4.4(5) . . . . ?
C321 Ir1 N111 C116 8.3(6) . . . . ?
C221 Ir1 N111 C116 -118(3) . . . . ?
N311 Ir1 N111 C116 88.5(6) . . . . ?
N211 Ir1 N111 C116 -88.3(6) . . . . ?
N122 Ir1 N111 C116 -177.0(6) . . . . ?
C116 N111 C112 C113 -0.6(11) . . . . ?
Ir1 N111 C112 C113 178.0(6) . . . . ?
C116 N111 C112 C123 -180.0(7) . . . . ?
Ir1 N111 C112 C123 -1.3(9) . . . . ?
N111 C112 C113 C114 0.7(12) . . . . ?
C123 C112 C113 C114 180.0(8) . . . . ?
C112 C113 C114 C115 -1.3(13) . . . . ?
C113 C114 C115 C116 1.8(13) . . . . ?
C112 N111 C116 C115 1.1(11) . . . . ?
Ir1 N111 C116 C115 -177.4(6) . . . . ?
C114 C115 C116 N111 -1.7(12) . . . . ?
C125 N121 N122 C123 2.8(9) . . . . ?
C126 N121 N122 C123 166.2(6) . . . . ?
C125 N121 N122 Ir1 166.7(6) . . . . ?
C126 N121 N122 Ir1 -29.9(11) . . . . ?
C321 Ir1 N122 N121 -133.7(14) . . . . ?
C221 Ir1 N122 N121 13.2(8) . . . . ?
N311 Ir1 N122 N121 -85.3(8) . . . . ?
N211 Ir1 N122 N121 92.0(8) . . . . ?
N111 Ir1 N122 N121 -169.8(8) . . . . ?
C321 Ir1 N122 C123 29.2(16) . . . . ?
C221 Ir1 N122 C123 176.1(5) . . . . ?
N311 Ir1 N122 C123 77.6(5) . . . . ?
N211 Ir1 N122 C123 -105.1(5) . . . . ?
N111 Ir1 N122 C123 -6.9(5) . . . . ?
N121 N122 C123 C124 -2.6(8) . . . . ?
Ir1 N122 C123 C124 -171.2(5) . . . . ?
N121 N122 C123 C112 177.5(7) . . . . ?
Ir1 N122 C123 C112 8.9(8) . . . . ?
N111 C112 C123 N122 -5.1(10) . . . . ?
C113 C112 C123 N122 175.6(7) . . . . ?
N111 C112 C123 C124 175.0(8) . . . . ?
C113 C112 C123 C124 -4.3(14) . . . . ?
N122 C123 C124 C125 1.5(9) . . . . ?
C112 C123 C124 C125 -178.6(8) . . . . ?
N122 N121 C125 C124 -2.0(10) . . . . ?
C126 N121 C125 C124 -164.0(7) . . . . ?
C123 C124 C125 N121 0.3(10) . . . . ?
N122 N121 C126 C151 -74.1(7) . . . . ?
C125 N121 C126 C151 86.9(8) . . . . ?
C136 N131 C132 C133 4.3(10) . . . . ?
C136 N131 C132 C143 -171.4(6) . . . . ?
N131 C132 C133 C134 -5.2(11) . . . . ?
C143 C132 C133 C134 170.2(7) . . . . ?
C132 C133 C134 C135 3.0(12) . . . . ?
C133 C134 C135 C136 -0.1(12) . . . . ?
C132 N131 C136 C135 -1.3(11) . . . . ?
C134 C135 C136 N131 -0.8(12) . . . . ?
C145 N141 N142 C143 0.1(8) . . . . ?
C146 N141 N142 C143 176.2(6) . . . . ?
N141 N142 C143 C144 0.4(7) . . . . ?
N141 N142 C143 C132 -169.8(6) . . . . ?
N131 C132 C143 N142 -178.8(6) . . . . ?
C133 C132 C143 N142 5.6(10) . . . . ?
N131 C132 C143 C144 12.7(10) . . . . ?
C133 C132 C143 C144 -162.8(7) . . . . ?
N142 C143 C144 C145 -0.7(8) . . . . ?
C132 C143 C144 C145 168.8(7) . . . . ?
N142 N141 C145 C144 -0.5(8) . . . . ?
C146 N141 C145 C144 -176.3(6) . . . . ?
C143 C144 C145 N141 0.7(8) . . . . ?
C145 N141 C146 C153 -76.1(10) . . . . ?
N142 N141 C146 C153 108.4(8) . . . . ?
N121 C126 C151 C156 170.3(5) . . . . ?
N121 C126 C151 C152 -10.3(8) . . . . ?
C156 C151 C152 C153 0.6(9) . . . . ?
C126 C151 C152 C153 -178.8(5) . . . . ?
C151 C152 C153 C154 -0.7(9) . . . . ?
C151 C152 C153 C146 -178.4(6) . . . . ?
N141 C146 C153 C152 -83.5(9) . . . . ?
N141 C146 C153 C154 98.8(9) . . . . ?
C152 C153 C154 C155 0.4(9) . . . . ?
C146 C153 C154 C155 178.1(6) . . . . ?
C153 C154 C155 C156 0.0(9) . . . . ?
C153 C154 C155 O157 -179.0(5) . . . . ?
O157 C155 C156 C151 178.8(5) . . . . ?
C154 C155 C156 C151 -0.1(9) . . . . ?
C152 C151 C156 C155 -0.2(9) . . . . ?
C126 C151 C156 C155 179.2(5) . . . . ?
C156 C155 O157 C158 4.7(9) . . . . ?
C154 C155 O157 C158 -176.4(5) . . . . ?
C321 Ir1 N211 C212 84.7(5) . . . . ?
C221 Ir1 N211 C212 0.4(5) . . . . ?
N311 Ir1 N211 C212 44(3) . . . . ?
N122 Ir1 N211 C212 -101.7(5) . . . . ?
N111 Ir1 N211 C212 -177.9(5) . . . . ?
C321 Ir1 N211 C216 -98.8(5) . . . . ?
C221 Ir1 N211 C216 176.9(5) . . . . ?
N311 Ir1 N211 C216 -139(3) . . . . ?
N122 Ir1 N211 C216 74.8(5) . . . . ?
N111 Ir1 N211 C216 -1.4(5) . . . . ?
C216 N211 C212 C213 0.9(9) . . . . ?
Ir1 N211 C212 C213 177.5(5) . . . . ?
C216 N211 C212 C222 -178.6(5) . . . . ?
Ir1 N211 C212 C222 -2.0(7) . . . . ?
N211 C212 C213 C214 -1.6(10) . . . . ?
C222 C212 C213 C214 177.9(7) . . . . ?
C212 C213 C214 C215 2.1(12) . . . . ?
C213 C214 C215 C216 -2.0(12) . . . . ?
C212 N211 C216 C215 -0.9(10) . . . . ?
Ir1 N211 C216 C215 -177.3(5) . . . . ?
C214 C215 C216 N211 1.4(11) . . . . ?
C321 Ir1 C221 C226 83.4(5) . . . . ?
N311 Ir1 C221 C226 3.2(5) . . . . ?
N211 Ir1 C221 C226 179.9(5) . . . . ?
N122 Ir1 C221 C226 -91.8(5) . . . . ?
N111 Ir1 C221 C226 -150(3) . . . . ?
C321 Ir1 C221 C222 -95.1(5) . . . . ?
N311 Ir1 C221 C222 -175.3(4) . . . . ?
N211 Ir1 C221 C222 1.5(4) . . . . ?
N122 Ir1 C221 C222 89.7(4) . . . . ?
N111 Ir1 C221 C222 31(4) . . . . ?
C226 C221 C222 C223 0.1(8) . . . . ?
Ir1 C221 C222 C223 178.7(5) . . . . ?
C226 C221 C222 C212 178.5(5) . . . . ?
Ir1 C221 C222 C212 -3.0(6) . . . . ?
N211 C212 C222 C223 -178.7(6) . . . . ?
C213 C212 C222 C223 1.8(11) . . . . ?
N211 C212 C222 C221 3.2(8) . . . . ?
C213 C212 C222 C221 -176.3(6) . . . . ?
C221 C222 C223 C224 0.3(10) . . . . ?
C212 C222 C223 C224 -177.9(6) . . . . ?
C221 C222 C223 F227 -179.3(5) . . . . ?
C212 C222 C223 F227 2.6(10) . . . . ?
F227 C223 C224 C225 178.8(6) . . . . ?
C222 C223 C224 C225 -0.7(10) . . . . ?
C223 C224 C225 F228 -179.7(6) . . . . ?
C223 C224 C225 C226 0.8(10) . . . . ?
F228 C225 C226 C221 -180.0(5) . . . . ?
C224 C225 C226 C221 -0.5(9) . . . . ?
C222 C221 C226 C225 0.0(8) . . . . ?
Ir1 C221 C226 C225 -178.4(4) . . . . ?
C321 Ir1 N311 C316 -175.2(6) . . . . ?
C221 Ir1 N311 C316 -91.0(5) . . . . ?
N211 Ir1 N311 C316 -134(2) . . . . ?
N122 Ir1 N311 C316 11.5(5) . . . . ?
N111 Ir1 N311 C316 87.4(5) . . . . ?
C321 Ir1 N311 C312 7.8(5) . . . . ?
C221 Ir1 N311 C312 92.0(5) . . . . ?
N211 Ir1 N311 C312 49(3) . . . . ?
N122 Ir1 N311 C312 -165.5(5) . . . . ?
N111 Ir1 N311 C312 -89.6(5) . . . . ?
C316 N311 C312 C313 -2.4(9) . . . . ?
Ir1 N311 C312 C313 174.7(5) . . . . ?
C316 N311 C312 C322 176.4(6) . . . . ?
Ir1 N311 C312 C322 -6.5(7) . . . . ?
N311 C312 C313 C314 1.0(10) . . . . ?
C322 C312 C313 C314 -177.5(7) . . . . ?
C312 C313 C314 C315 0.8(11) . . . . ?
C313 C314 C315 C316 -1.2(11) . . . . ?
C312 N311 C316 C315 2.0(10) . . . . ?
Ir1 N311 C316 C315 -174.9(5) . . . . ?
C314 C315 C316 N311 -0.2(10) . . . . ?
C221 Ir1 C321 C326 76.8(7) . . . . ?
N311 Ir1 C321 C326 175.3(7) . . . . ?
N211 Ir1 C321 C326 -1.7(7) . . . . ?
N122 Ir1 C321 C326 -135.6(13) . . . . ?
N111 Ir1 C321 C326 -100.4(7) . . . . ?
C221 Ir1 C321 C322 -105.8(5) . . . . ?
N311 Ir1 C321 C322 -7.3(5) . . . . ?
N211 Ir1 C321 C322 175.8(5) . . . . ?
N122 Ir1 C321 C322 41.9(17) . . . . ?
N111 Ir1 C321 C322 77.0(5) . . . . ?
C326 C321 C322 C323 0.8(10) . . . . ?
Ir1 C321 C322 C323 -177.0(5) . . . . ?
C326 C321 C322 C312 -176.2(6) . . . . ?
Ir1 C321 C322 C312 6.1(7) . . . . ?
N311 C312 C322 C323 -176.4(6) . . . . ?
C313 C312 C322 C323 2.3(11) . . . . ?
N311 C312 C322 C321 0.3(8) . . . . ?
C313 C312 C322 C321 179.0(6) . . . . ?
C321 C322 C323 C324 -0.2(11) . . . . ?
C312 C322 C323 C324 176.4(7) . . . . ?
C321 C322 C323 F327 179.9(6) . . . . ?
C312 C322 C323 F327 -3.5(10) . . . . ?
F327 C323 C324 C325 179.1(6) . . . . ?
C322 C323 C324 C325 -0.8(12) . . . . ?
C323 C324 C325 F328 -178.6(7) . . . . ?
C323 C324 C325 C326 1.2(12) . . . . ?
F328 C325 C326 C321 179.2(7) . . . . ?
C324 C325 C326 C321 -0.6(12) . . . . ?
C322 C321 C326 C325 -0.4(11) . . . . ?
Ir1 C321 C326 C325 177.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.084
_refine_diff_density_min         -3.052
_refine_diff_density_rms         0.197
_database_code_depnum_ccdc_archive 'CCDC 982725'
#######################################################################
#
#                 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_imw1633p21n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C42H32F4IrN8,2(CHCl3),NO3
_chemical_formula_sum            'C44 H34 Cl6 F4 Ir N9 O3'
_chemical_formula_weight         1217.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.5743(3)
_cell_length_b                   24.4342(7)
_cell_length_c                   16.6139(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.889(2)
_cell_angle_gamma                90.00
_cell_volume                     4597.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.10

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5028
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75642
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.74
_reflns_number_total             10734
_reflns_number_gt                7985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 The structure was solved by direct methods. All protons were added in 
 calculated positions.
 
 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 > 2sigma(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)+(0.0822P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10734
_refine_ls_number_parameters     604
_refine_ls_number_restraints     491
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.114
_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 0.476682(19) 0.674198(8) 0.383743(13) 0.01444(9) Uani 1 1 d . . .
N111 N 0.4544(5) 0.6576(2) 0.2527(3) 0.0199(11) Uani 1 1 d U . .
C112 C 0.5263(5) 0.6197(2) 0.2295(4) 0.0192(12) Uani 1 1 d U . .
C113 C 0.5180(6) 0.6050(3) 0.1482(4) 0.0249(13) Uani 1 1 d U . .
H113 H 0.5701 0.5786 0.1332 0.030 Uiso 1 1 calc R . .
C114 C 0.4317(6) 0.6298(3) 0.0887(4) 0.0310(15) Uani 1 1 d U . .
H114 H 0.4245 0.6206 0.0323 0.037 Uiso 1 1 calc R . .
C115 C 0.3562(7) 0.6680(3) 0.1121(4) 0.0326(16) Uani 1 1 d U . .
H115 H 0.2956 0.6847 0.0724 0.039 Uiso 1 1 calc R . .
C116 C 0.3710(6) 0.6813(3) 0.1948(4) 0.0245(14) Uani 1 1 d U . .
H116 H 0.3208 0.7081 0.2110 0.029 Uiso 1 1 calc R . .
N121 N 0.6951(4) 0.58616(19) 0.4257(3) 0.0190(10) Uani 1 1 d U . .
N122 N 0.6035(4) 0.61034(19) 0.3741(3) 0.0164(10) Uani 1 1 d U . .
C123 C 0.6126(5) 0.5960(2) 0.2969(4) 0.0191(12) Uani 1 1 d U . .
C124 C 0.7075(6) 0.5611(2) 0.2996(4) 0.0232(13) Uani 1 1 d U . .
H124 H 0.7322 0.5444 0.2543 0.028 Uiso 1 1 calc R . .
C125 C 0.7585(5) 0.5556(2) 0.3819(4) 0.0219(13) Uani 1 1 d U . .
H125 H 0.8261 0.5342 0.4041 0.026 Uiso 1 1 calc R . .
N131 N 0.6866(5) 0.5150(3) 1.0216(3) 0.0390(15) Uani 1 1 d U . .
C132 C 0.7077(6) 0.5033(3) 0.9475(4) 0.0263(14) Uani 1 1 d U . .
C133 C 0.8084(8) 0.4767(4) 0.9371(5) 0.052(2) Uani 1 1 d U . .
H133 H 0.8215 0.4695 0.8835 0.062 Uiso 1 1 calc R . .
C134 C 0.8909(9) 0.4606(4) 1.0062(5) 0.059(2) Uani 1 1 d U . .
H134 H 0.9605 0.4417 1.0006 0.071 Uiso 1 1 calc R . .
C135 C 0.8699(7) 0.4725(3) 1.0828(4) 0.0367(17) Uani 1 1 d U . .
H135 H 0.9242 0.4619 1.1313 0.044 Uiso 1 1 calc R . .
C136 C 0.7693(7) 0.4997(3) 1.0866(4) 0.0398(18) Uani 1 1 d U . .
H136 H 0.7563 0.5086 1.1397 0.048 Uiso 1 1 calc R . .
N141 N 0.5337(5) 0.5315(2) 0.7509(3) 0.0224(11) Uani 1 1 d U . .
N142 N 0.6325(5) 0.5115(2) 0.7995(3) 0.0250(12) Uani 1 1 d U . .
C143 C 0.6159(6) 0.5206(2) 0.8762(4) 0.0238(13) Uani 1 1 d U . .
C144 C 0.5081(6) 0.5458(3) 0.8755(4) 0.0291(14) Uani 1 1 d U . .
H144 H 0.4767 0.5564 0.9216 0.035 Uiso 1 1 calc R . .
C145 C 0.4565(6) 0.5520(3) 0.7938(4) 0.0267(14) Uani 1 1 d U . .
H145 H 0.3815 0.5676 0.7719 0.032 Uiso 1 1 calc R . .
C151 C 0.7088(5) 0.5891(2) 0.5150(3) 0.0187(12) Uani 1 1 d U . .
H15A H 0.7018 0.6276 0.5317 0.022 Uiso 1 1 calc R . .
H15B H 0.7882 0.5757 0.5416 0.022 Uiso 1 1 calc R . .
C152 C 0.6152(5) 0.5546(2) 0.5435(3) 0.0182(12) Uani 1 1 d U . .
H15C H 0.6271 0.5156 0.5315 0.022 Uiso 1 1 calc R . .
H15D H 0.5360 0.5656 0.5129 0.022 Uiso 1 1 calc R . .
C153 C 0.6215(6) 0.5618(2) 0.6356(3) 0.0210(13) Uani 1 1 d U . .
H15E H 0.6994 0.5491 0.6665 0.025 Uiso 1 1 calc R . .
H15F H 0.6131 0.6010 0.6482 0.025 Uiso 1 1 calc R . .
C154 C 0.5240(6) 0.5291(3) 0.6624(4) 0.0217(13) Uani 1 1 d U . .
H15G H 0.4463 0.5438 0.6346 0.026 Uiso 1 1 calc R . .
H15H H 0.5285 0.4905 0.6453 0.026 Uiso 1 1 calc R . .
N211 N 0.3498(4) 0.61992(19) 0.4028(3) 0.0162(10) Uani 1 1 d U . .
C212 C 0.3227(5) 0.6206(2) 0.4790(3) 0.0172(12) Uani 1 1 d U . .
C213 C 0.2300(6) 0.5882(2) 0.4949(4) 0.0225(13) Uani 1 1 d U . .
H213 H 0.2119 0.5881 0.5481 0.027 Uiso 1 1 calc R . .
C214 C 0.1645(6) 0.5561(2) 0.4326(4) 0.0264(14) Uani 1 1 d U . .
H214 H 0.0996 0.5351 0.4423 0.032 Uiso 1 1 calc R . .
C215 C 0.1952(6) 0.5551(2) 0.3558(4) 0.0245(13) Uani 1 1 d U . .
H215 H 0.1530 0.5326 0.3129 0.029 Uiso 1 1 calc R . .
C216 C 0.2873(5) 0.5869(2) 0.3429(4) 0.0204(12) Uani 1 1 d U . .
H216 H 0.3083 0.5859 0.2906 0.024 Uiso 1 1 calc R . .
C221 C 0.4898(5) 0.6847(2) 0.5056(4) 0.0185(12) Uani 1 1 d U . .
C222 C 0.4013(5) 0.6565(2) 0.5372(4) 0.0172(11) Uani 1 1 d U . .
C223 C 0.3957(6) 0.6643(2) 0.6191(4) 0.0208(13) Uani 1 1 d U . .
C224 C 0.4738(6) 0.6966(3) 0.6720(4) 0.0234(13) Uani 1 1 d U . .
H224 H 0.4689 0.7014 0.7280 0.028 Uiso 1 1 calc R . .
C225 C 0.5597(6) 0.7216(2) 0.6385(4) 0.0229(13) Uani 1 1 d U . .
C226 C 0.5694(5) 0.7171(2) 0.5581(4) 0.0190(12) Uani 1 1 d U . .
H226 H 0.6301 0.7359 0.5387 0.023 Uiso 1 1 calc R . .
F227 F 0.3116(3) 0.63848(14) 0.6513(2) 0.0266(8) Uani 1 1 d U . .
F228 F 0.6399(4) 0.75256(16) 0.6904(2) 0.0354(10) Uani 1 1 d U . .
N311 N 0.5931(4) 0.73587(19) 0.3730(3) 0.0184(10) Uani 1 1 d U . .
C312 C 0.5465(6) 0.7875(2) 0.3623(4) 0.0217(13) Uani 1 1 d U . .
C313 C 0.6177(7) 0.8317(3) 0.3519(5) 0.0325(16) Uani 1 1 d U . .
H313 H 0.5847 0.8674 0.3430 0.039 Uiso 1 1 calc R . .
C314 C 0.7379(7) 0.8236(3) 0.3545(5) 0.0340(16) Uani 1 1 d U . .
H314 H 0.7873 0.8537 0.3482 0.041 Uiso 1 1 calc R . .
C315 C 0.7849(6) 0.7706(3) 0.3665(4) 0.0290(15) Uani 1 1 d U . .
H315 H 0.8665 0.7641 0.3690 0.035 Uiso 1 1 calc R . .
C316 C 0.7098(5) 0.7282(2) 0.3747(4) 0.0218(13) Uani 1 1 d U . .
H316 H 0.7408 0.6922 0.3819 0.026 Uiso 1 1 calc R . .
C321 C 0.3665(5) 0.7390(2) 0.3755(4) 0.0189(12) Uani 1 1 d U . .
C322 C 0.4205(6) 0.7900(2) 0.3654(4) 0.0227(13) Uani 1 1 d U . .
C323 C 0.3507(6) 0.8375(2) 0.3612(5) 0.0291(15) Uani 1 1 d U . .
C324 C 0.2351(6) 0.8368(3) 0.3663(4) 0.0281(15) Uani 1 1 d U . .
H324 H 0.1897 0.8694 0.3624 0.034 Uiso 1 1 calc R . .
C325 C 0.1874(6) 0.7872(3) 0.3771(4) 0.0232(13) Uani 1 1 d U . .
C326 C 0.2471(5) 0.7384(2) 0.3822(4) 0.0193(12) Uani 1 1 d U . .
H326 H 0.2089 0.7050 0.3899 0.023 Uiso 1 1 calc R . .
F327 F 0.4011(4) 0.88657(15) 0.3510(3) 0.0467(12) Uani 1 1 d U . .
F328 F 0.0709(3) 0.78575(15) 0.3832(2) 0.0314(9) Uani 1 1 d U . .
O11 O 0.0545(4) 0.49626(17) 0.7186(3) 0.0272(10) Uani 1 1 d . . .
O12 O 0.0313(4) 0.5458(2) 0.6076(3) 0.0324(12) Uani 1 1 d . . .
O13 O 0.1478(4) 0.57294(18) 0.7189(3) 0.0346(12) Uani 1 1 d . . .
N14 N 0.0768(5) 0.53857(19) 0.6818(3) 0.0207(11) Uani 1 1 d . . .
Cl11 Cl 0.11235(18) 0.73659(8) 0.64110(15) 0.0521(6) Uani 1 1 d . . .
Cl12 Cl -0.0169(2) 0.67270(8) 0.50467(12) 0.0464(5) Uani 1 1 d . . .
Cl13 Cl -0.09939(17) 0.67745(8) 0.65693(12) 0.0406(5) Uani 1 1 d . . .
C14S C 0.0257(6) 0.6773(3) 0.6118(4) 0.0285(16) Uani 1 1 d . . .
H14S H 0.0745 0.6444 0.6322 0.034 Uiso 1 1 calc R . .
Cl21 Cl 0.4636(2) 0.83558(9) 0.79404(14) 0.0519(6) Uani 1 1 d . . .
Cl22 Cl 0.3053(2) 0.85030(11) 0.63711(18) 0.0696(7) Uani 1 1 d . . .
Cl23 Cl 0.55180(19) 0.87732(9) 0.65683(13) 0.0487(5) Uani 1 1 d . . .
C24S C 0.4288(6) 0.8761(3) 0.7023(5) 0.0364(17) Uani 1 1 d . . .
H24S H 0.4116 0.9143 0.7178 0.044 Uiso 1 1 calc R . .


_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
Ir1 C221 2.014(6) . ?
Ir1 C321 2.020(6) . ?
Ir1 N211 2.051(5) . ?
Ir1 N311 2.054(5) . ?
Ir1 N122 2.171(5) . ?
Ir1 N111 2.178(5) . ?
N111 C116 1.345(8) . ?
N111 C112 1.353(8) . ?
C112 C113 1.383(8) . ?
C112 C123 1.458(8) . ?
C113 C114 1.391(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.387(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 N122 1.355(6) . ?
N121 C125 1.358(7) . ?
N121 C151 1.461(7) . ?
N122 C123 1.353(7) . ?
C123 C124 1.384(8) . ?
C124 C125 1.380(9) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
N131 C132 1.334(8) . ?
N131 C136 1.341(9) . ?
C132 C133 1.377(10) . ?
C132 C143 1.480(9) . ?
C133 C134 1.391(11) . ?
C133 H133 0.9500 . ?
C134 C135 1.373(10) . ?
C134 H134 0.9500 . ?
C135 C136 1.354(10) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N141 N142 1.348(7) . ?
N141 C145 1.349(8) . ?
N141 C154 1.452(7) . ?
N142 C143 1.346(8) . ?
C143 C144 1.389(9) . ?
C144 C145 1.374(9) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C151 C152 1.522(8) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C152 C153 1.527(8) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C153 C154 1.522(8) . ?
C153 H15E 0.9900 . ?
C153 H15F 0.9900 . ?
C154 H15G 0.9900 . ?
C154 H15H 0.9900 . ?
N211 C212 1.366(7) . ?
N211 C216 1.367(7) . ?
C212 C213 1.402(8) . ?
C212 C222 1.474(8) . ?
C213 C214 1.392(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.394(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.371(9) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.381(8) . ?
C221 C222 1.420(8) . ?
C222 C223 1.389(8) . ?
C223 F227 1.359(7) . ?
C223 C224 1.374(9) . ?
C224 C225 1.378(9) . ?
C224 H224 0.9500 . ?
C225 F228 1.358(7) . ?
C225 C226 1.369(8) . ?
C226 H226 0.9500 . ?
N311 C316 1.357(8) . ?
N311 C312 1.370(7) . ?
C312 C313 1.390(9) . ?
C312 C322 1.472(9) . ?
C313 C314 1.397(10) . ?
C313 H313 0.9500 . ?
C314 C315 1.405(9) . ?
C314 H314 0.9500 . ?
C315 C316 1.376(9) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.409(9) . ?
C321 C322 1.419(8) . ?
C322 C323 1.407(9) . ?
C323 C324 1.358(10) . ?
C323 F327 1.359(7) . ?
C324 C325 1.360(9) . ?
C324 H324 0.9500 . ?
C325 C326 1.372(8) . ?
C325 F328 1.373(7) . ?
C326 H326 0.9500 . ?
O11 N14 1.255(6) . ?
O12 N14 1.249(6) . ?
O13 N14 1.246(6) . ?
Cl11 C14S 1.773(7) . ?
Cl12 C14S 1.750(7) . ?
Cl13 C14S 1.762(7) . ?
C14S H14S 1.0000 . ?
Cl21 C24S 1.792(8) . ?
Cl22 C24S 1.725(8) . ?
Cl23 C24S 1.743(8) . ?
C24S H24S 1.0000 . ?

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
C221 Ir1 C321 83.4(2) . . ?
C221 Ir1 N211 80.5(2) . . ?
C321 Ir1 N211 93.2(2) . . ?
C221 Ir1 N311 94.6(2) . . ?
C321 Ir1 N311 80.5(2) . . ?
N211 Ir1 N311 172.47(19) . . ?
C221 Ir1 N122 104.7(2) . . ?
C321 Ir1 N122 170.2(2) . . ?
N211 Ir1 N122 93.61(19) . . ?
N311 Ir1 N122 93.2(2) . . ?
C221 Ir1 N111 175.7(2) . . ?
C321 Ir1 N111 97.8(2) . . ?
N211 Ir1 N111 95.30(19) . . ?
N311 Ir1 N111 89.68(19) . . ?
N122 Ir1 N111 74.60(18) . . ?
C116 N111 C112 119.0(5) . . ?
C116 N111 Ir1 123.7(4) . . ?
C112 N111 Ir1 117.3(4) . . ?
N111 C112 C113 122.2(6) . . ?
N111 C112 C123 114.7(5) . . ?
C113 C112 C123 123.1(6) . . ?
C112 C113 C114 118.5(6) . . ?
C112 C113 H113 120.8 . . ?
C114 C113 H113 120.8 . . ?
C115 C114 C113 119.7(6) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C116 C115 C114 118.6(6) . . ?
C116 C115 H115 120.7 . . ?
C114 C115 H115 120.7 . . ?
N111 C116 C115 122.1(6) . . ?
N111 C116 H116 119.0 . . ?
C115 C116 H116 119.0 . . ?
N122 N121 C125 109.9(5) . . ?
N122 N121 C151 121.9(5) . . ?
C125 N121 C151 127.8(5) . . ?
C123 N122 N121 106.4(5) . . ?
C123 N122 Ir1 116.2(4) . . ?
N121 N122 Ir1 136.0(4) . . ?
N122 C123 C124 110.2(5) . . ?
N122 C123 C112 116.7(5) . . ?
C124 C123 C112 133.1(6) . . ?
C125 C124 C123 105.5(5) . . ?
C125 C124 H124 127.3 . . ?
C123 C124 H124 127.3 . . ?
N121 C125 C124 108.0(5) . . ?
N121 C125 H125 126.0 . . ?
C124 C125 H125 126.0 . . ?
C132 N131 C136 116.5(7) . . ?
N131 C132 C133 122.5(6) . . ?
N131 C132 C143 116.1(6) . . ?
C133 C132 C143 121.4(6) . . ?
C132 C133 C134 119.0(7) . . ?
C132 C133 H133 120.5 . . ?
C134 C133 H133 120.5 . . ?
C135 C134 C133 118.9(8) . . ?
C135 C134 H134 120.5 . . ?
C133 C134 H134 120.5 . . ?
C136 C135 C134 117.7(7) . . ?
C136 C135 H135 121.2 . . ?
C134 C135 H135 121.2 . . ?
N131 C136 C135 125.3(7) . . ?
N131 C136 H136 117.3 . . ?
C135 C136 H136 117.3 . . ?
N142 N141 C145 113.0(5) . . ?
N142 N141 C154 118.1(5) . . ?
C145 N141 C154 128.9(5) . . ?
C143 N142 N141 103.8(5) . . ?
N142 C143 C144 111.6(6) . . ?
N142 C143 C132 119.5(6) . . ?
C144 C143 C132 128.9(6) . . ?
C145 C144 C143 105.3(6) . . ?
C145 C144 H144 127.4 . . ?
C143 C144 H144 127.4 . . ?
N141 C145 C144 106.3(6) . . ?
N141 C145 H145 126.8 . . ?
C144 C145 H145 126.8 . . ?
N121 C151 C152 110.8(5) . . ?
N121 C151 H15A 109.5 . . ?
C152 C151 H15A 109.5 . . ?
N121 C151 H15B 109.5 . . ?
C152 C151 H15B 109.5 . . ?
H15A C151 H15B 108.1 . . ?
C151 C152 C153 111.0(5) . . ?
C151 C152 H15C 109.4 . . ?
C153 C152 H15C 109.4 . . ?
C151 C152 H15D 109.4 . . ?
C153 C152 H15D 109.4 . . ?
H15C C152 H15D 108.0 . . ?
C154 C153 C152 110.4(5) . . ?
C154 C153 H15E 109.6 . . ?
C152 C153 H15E 109.6 . . ?
C154 C153 H15F 109.6 . . ?
C152 C153 H15F 109.6 . . ?
H15E C153 H15F 108.1 . . ?
N141 C154 C153 111.6(5) . . ?
N141 C154 H15G 109.3 . . ?
C153 C154 H15G 109.3 . . ?
N141 C154 H15H 109.3 . . ?
C153 C154 H15H 109.3 . . ?
H15G C154 H15H 108.0 . . ?
C212 N211 C216 119.6(5) . . ?
C212 N211 Ir1 116.3(4) . . ?
C216 N211 Ir1 123.9(4) . . ?
N211 C212 C213 119.9(5) . . ?
N211 C212 C222 112.7(5) . . ?
C213 C212 C222 127.3(5) . . ?
C214 C213 C212 120.0(6) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 119.2(6) . . ?
C213 C214 H214 120.4 . . ?
C215 C214 H214 120.4 . . ?
C216 C215 C214 119.1(6) . . ?
C216 C215 H215 120.4 . . ?
C214 C215 H215 120.4 . . ?
N211 C216 C215 122.2(6) . . ?
N211 C216 H216 118.9 . . ?
C215 C216 H216 118.9 . . ?
C226 C221 C222 118.8(6) . . ?
C226 C221 Ir1 127.6(5) . . ?
C222 C221 Ir1 113.5(4) . . ?
C223 C222 C221 118.7(5) . . ?
C223 C222 C212 125.2(6) . . ?
C221 C222 C212 116.1(5) . . ?
F227 C223 C224 116.4(6) . . ?
F227 C223 C222 120.3(5) . . ?
C224 C223 C222 123.2(6) . . ?
C223 C224 C225 115.5(6) . . ?
C223 C224 H224 122.2 . . ?
C225 C224 H224 122.2 . . ?
F228 C225 C226 118.8(6) . . ?
F228 C225 C224 116.5(5) . . ?
C226 C225 C224 124.7(6) . . ?
C225 C226 C221 119.0(6) . . ?
C225 C226 H226 120.5 . . ?
C221 C226 H226 120.5 . . ?
C316 N311 C312 119.5(5) . . ?
C316 N311 Ir1 124.4(4) . . ?
C312 N311 Ir1 116.1(4) . . ?
N311 C312 C313 120.3(6) . . ?
N311 C312 C322 113.6(5) . . ?
C313 C312 C322 126.1(6) . . ?
C312 C313 C314 119.9(6) . . ?
C312 C313 H313 120.1 . . ?
C314 C313 H313 120.1 . . ?
C313 C314 C315 119.3(6) . . ?
C313 C314 H314 120.4 . . ?
C315 C314 H314 120.4 . . ?
C316 C315 C314 118.3(6) . . ?
C316 C315 H315 120.9 . . ?
C314 C315 H315 120.9 . . ?
N311 C316 C315 122.8(6) . . ?
N311 C316 H316 118.6 . . ?
C315 C316 H316 118.6 . . ?
C326 C321 C322 118.8(5) . . ?
C326 C321 Ir1 127.0(4) . . ?
C322 C321 Ir1 114.2(4) . . ?
C323 C322 C321 117.9(6) . . ?
C323 C322 C312 126.5(6) . . ?
C321 C322 C312 115.6(5) . . ?
C324 C323 F327 118.2(6) . . ?
C324 C323 C322 123.3(6) . . ?
F327 C323 C322 118.5(6) . . ?
C323 C324 C325 116.9(6) . . ?
C323 C324 H324 121.6 . . ?
C325 C324 H324 121.6 . . ?
C324 C325 C326 124.7(6) . . ?
C324 C325 F328 117.7(5) . . ?
C326 C325 F328 117.6(6) . . ?
C325 C326 C321 118.4(6) . . ?
C325 C326 H326 120.8 . . ?
C321 C326 H326 120.8 . . ?
O13 N14 O12 119.6(5) . . ?
O13 N14 O11 119.7(5) . . ?
O12 N14 O11 120.6(5) . . ?
Cl12 C14S Cl13 110.4(4) . . ?
Cl12 C14S Cl11 110.8(4) . . ?
Cl13 C14S Cl11 110.4(4) . . ?
Cl12 C14S H14S 108.3 . . ?
Cl13 C14S H14S 108.3 . . ?
Cl11 C14S H14S 108.3 . . ?
Cl22 C24S Cl23 112.3(4) . . ?
Cl22 C24S Cl21 110.1(4) . . ?
Cl23 C24S Cl21 108.5(4) . . ?
Cl22 C24S H24S 108.6 . . ?
Cl23 C24S H24S 108.6 . . ?
Cl21 C24S H24S 108.6 . . ?

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
C221 Ir1 N111 C116 95(3) . . . . ?
C321 Ir1 N111 C116 -10.4(5) . . . . ?
N211 Ir1 N111 C116 83.6(5) . . . . ?
N311 Ir1 N111 C116 -90.7(5) . . . . ?
N122 Ir1 N111 C116 175.9(5) . . . . ?
C221 Ir1 N111 C112 -83(3) . . . . ?
C321 Ir1 N111 C112 172.1(5) . . . . ?
N211 Ir1 N111 C112 -94.0(5) . . . . ?
N311 Ir1 N111 C112 91.7(5) . . . . ?
N122 Ir1 N111 C112 -1.7(4) . . . . ?
C116 N111 C112 C113 0.8(9) . . . . ?
Ir1 N111 C112 C113 178.4(5) . . . . ?
C116 N111 C112 C123 -179.3(5) . . . . ?
Ir1 N111 C112 C123 -1.6(7) . . . . ?
N111 C112 C113 C114 -0.7(10) . . . . ?
C123 C112 C113 C114 179.4(6) . . . . ?
C112 C113 C114 C115 -0.4(10) . . . . ?
C113 C114 C115 C116 1.5(11) . . . . ?
C112 N111 C116 C115 0.3(10) . . . . ?
Ir1 N111 C116 C115 -177.2(5) . . . . ?
C114 C115 C116 N111 -1.4(10) . . . . ?
C125 N121 N122 C123 -2.1(6) . . . . ?
C151 N121 N122 C123 -175.2(5) . . . . ?
C125 N121 N122 Ir1 -167.9(4) . . . . ?
C151 N121 N122 Ir1 19.0(8) . . . . ?
C221 Ir1 N122 C123 -179.3(4) . . . . ?
C321 Ir1 N122 C123 -34.4(14) . . . . ?
N211 Ir1 N122 C123 99.6(4) . . . . ?
N311 Ir1 N122 C123 -83.7(4) . . . . ?
N111 Ir1 N122 C123 5.1(4) . . . . ?
C221 Ir1 N122 N121 -14.4(6) . . . . ?
C321 Ir1 N122 N121 130.4(11) . . . . ?
N211 Ir1 N122 N121 -95.6(5) . . . . ?
N311 Ir1 N122 N121 81.1(6) . . . . ?
N111 Ir1 N122 N121 169.9(6) . . . . ?
N121 N122 C123 C124 2.2(7) . . . . ?
Ir1 N122 C123 C124 171.3(4) . . . . ?
N121 N122 C123 C112 -176.8(5) . . . . ?
Ir1 N122 C123 C112 -7.7(7) . . . . ?
N111 C112 C123 N122 6.2(8) . . . . ?
C113 C112 C123 N122 -173.9(6) . . . . ?
N111 C112 C123 C124 -172.6(6) . . . . ?
C113 C112 C123 C124 7.3(11) . . . . ?
N122 C123 C124 C125 -1.5(7) . . . . ?
C112 C123 C124 C125 177.3(6) . . . . ?
N122 N121 C125 C124 1.2(7) . . . . ?
C151 N121 C125 C124 173.7(5) . . . . ?
C123 C124 C125 N121 0.2(7) . . . . ?
C136 N131 C132 C133 0.2(11) . . . . ?
C136 N131 C132 C143 -179.8(6) . . . . ?
N131 C132 C133 C134 1.0(13) . . . . ?
C143 C132 C133 C134 -179.0(8) . . . . ?
C132 C133 C134 C135 -0.9(15) . . . . ?
C133 C134 C135 C136 -0.3(14) . . . . ?
C132 N131 C136 C135 -1.6(12) . . . . ?
C134 C135 C136 N131 1.6(13) . . . . ?
C145 N141 N142 C143 -0.6(7) . . . . ?
C154 N141 N142 C143 178.7(5) . . . . ?
N141 N142 C143 C144 0.2(7) . . . . ?
N141 N142 C143 C132 179.5(5) . . . . ?
N131 C132 C143 N142 178.2(6) . . . . ?
C133 C132 C143 N142 -1.9(10) . . . . ?
N131 C132 C143 C144 -2.6(10) . . . . ?
C133 C132 C143 C144 177.4(8) . . . . ?
N142 C143 C144 C145 0.3(8) . . . . ?
C132 C143 C144 C145 -179.0(6) . . . . ?
N142 N141 C145 C144 0.7(7) . . . . ?
C154 N141 C145 C144 -178.5(6) . . . . ?
C143 C144 C145 N141 -0.6(7) . . . . ?
N122 N121 C151 C152 70.6(6) . . . . ?
C125 N121 C151 C152 -101.1(7) . . . . ?
N121 C151 C152 C153 -174.6(5) . . . . ?
C151 C152 C153 C154 177.5(5) . . . . ?
N142 N141 C154 C153 -61.1(7) . . . . ?
C145 N141 C154 C153 118.1(7) . . . . ?
C152 C153 C154 N141 175.3(5) . . . . ?
C221 Ir1 N211 C212 7.9(4) . . . . ?
C321 Ir1 N211 C212 -74.9(4) . . . . ?
N311 Ir1 N211 C212 -41.8(16) . . . . ?
N122 Ir1 N211 C212 112.2(4) . . . . ?
N111 Ir1 N211 C212 -173.0(4) . . . . ?
C221 Ir1 N211 C216 -176.8(5) . . . . ?
C321 Ir1 N211 C216 100.5(5) . . . . ?
N311 Ir1 N211 C216 133.6(13) . . . . ?
N122 Ir1 N211 C216 -72.5(5) . . . . ?
N111 Ir1 N211 C216 2.3(5) . . . . ?
C216 N211 C212 C213 -1.0(8) . . . . ?
Ir1 N211 C212 C213 174.5(4) . . . . ?
C216 N211 C212 C222 177.7(5) . . . . ?
Ir1 N211 C212 C222 -6.8(6) . . . . ?
N211 C212 C213 C214 -1.1(9) . . . . ?
C222 C212 C213 C214 -179.6(6) . . . . ?
C212 C213 C214 C215 2.5(9) . . . . ?
C213 C214 C215 C216 -1.7(9) . . . . ?
C212 N211 C216 C215 1.8(8) . . . . ?
Ir1 N211 C216 C215 -173.4(4) . . . . ?
C214 C215 C216 N211 -0.4(9) . . . . ?
C321 Ir1 C221 C226 -89.5(5) . . . . ?
N211 Ir1 C221 C226 176.1(6) . . . . ?
N311 Ir1 C221 C226 -9.6(5) . . . . ?
N122 Ir1 C221 C226 84.8(5) . . . . ?
N111 Ir1 C221 C226 165(2) . . . . ?
C321 Ir1 C221 C222 87.3(4) . . . . ?
N211 Ir1 C221 C222 -7.1(4) . . . . ?
N311 Ir1 C221 C222 167.2(4) . . . . ?
N122 Ir1 C221 C222 -98.3(4) . . . . ?
N111 Ir1 C221 C222 -18(3) . . . . ?
C226 C221 C222 C223 2.3(8) . . . . ?
Ir1 C221 C222 C223 -174.8(4) . . . . ?
C226 C221 C222 C212 -177.2(5) . . . . ?
Ir1 C221 C222 C212 5.7(7) . . . . ?
N211 C212 C222 C223 -178.7(5) . . . . ?
C213 C212 C222 C223 -0.2(10) . . . . ?
N211 C212 C222 C221 0.7(7) . . . . ?
C213 C212 C222 C221 179.3(6) . . . . ?
C221 C222 C223 F227 179.4(5) . . . . ?
C212 C222 C223 F227 -1.2(9) . . . . ?
C221 C222 C223 C224 -2.0(9) . . . . ?
C212 C222 C223 C224 177.4(6) . . . . ?
F227 C223 C224 C225 178.8(5) . . . . ?
C222 C223 C224 C225 0.2(9) . . . . ?
C223 C224 C225 F228 -178.2(5) . . . . ?
C223 C224 C225 C226 1.4(10) . . . . ?
F228 C225 C226 C221 178.5(5) . . . . ?
C224 C225 C226 C221 -1.1(10) . . . . ?
C222 C221 C226 C225 -0.8(9) . . . . ?
Ir1 C221 C226 C225 175.9(5) . . . . ?
C221 Ir1 N311 C316 95.7(5) . . . . ?
C321 Ir1 N311 C316 178.2(5) . . . . ?
N211 Ir1 N311 C316 144.6(13) . . . . ?
N122 Ir1 N311 C316 -9.3(5) . . . . ?
N111 Ir1 N311 C316 -83.9(5) . . . . ?
C221 Ir1 N311 C312 -85.2(4) . . . . ?
C321 Ir1 N311 C312 -2.7(4) . . . . ?
N211 Ir1 N311 C312 -36.2(16) . . . . ?
N122 Ir1 N311 C312 169.8(4) . . . . ?
N111 Ir1 N311 C312 95.3(4) . . . . ?
C316 N311 C312 C313 1.1(9) . . . . ?
Ir1 N311 C312 C313 -178.1(5) . . . . ?
C316 N311 C312 C322 -177.4(5) . . . . ?
Ir1 N311 C312 C322 3.5(7) . . . . ?
N311 C312 C313 C314 -1.7(11) . . . . ?
C322 C312 C313 C314 176.6(7) . . . . ?
C312 C313 C314 C315 0.8(11) . . . . ?
C313 C314 C315 C316 0.5(11) . . . . ?
C312 N311 C316 C315 0.3(9) . . . . ?
Ir1 N311 C316 C315 179.4(5) . . . . ?
C314 C315 C316 N311 -1.1(10) . . . . ?
C221 Ir1 C321 C326 -80.2(5) . . . . ?
N211 Ir1 C321 C326 -0.1(5) . . . . ?
N311 Ir1 C321 C326 -176.0(6) . . . . ?
N122 Ir1 C321 C326 133.9(11) . . . . ?
N111 Ir1 C321 C326 95.7(5) . . . . ?
C221 Ir1 C321 C322 97.0(5) . . . . ?
N211 Ir1 C321 C322 177.1(4) . . . . ?
N311 Ir1 C321 C322 1.3(4) . . . . ?
N122 Ir1 C321 C322 -48.8(14) . . . . ?
N111 Ir1 C321 C322 -87.1(5) . . . . ?
C326 C321 C322 C323 -1.0(9) . . . . ?
Ir1 C321 C322 C323 -178.5(5) . . . . ?
C326 C321 C322 C312 177.7(5) . . . . ?
Ir1 C321 C322 C312 0.2(7) . . . . ?
N311 C312 C322 C323 176.1(6) . . . . ?
C313 C312 C322 C323 -2.2(11) . . . . ?
N311 C312 C322 C321 -2.4(8) . . . . ?
C313 C312 C322 C321 179.3(6) . . . . ?
C321 C322 C323 C324 0.0(10) . . . . ?
C312 C322 C323 C324 -178.5(7) . . . . ?
C321 C322 C323 F327 -179.6(6) . . . . ?
C312 C322 C323 F327 1.9(11) . . . . ?
F327 C323 C324 C325 -179.5(6) . . . . ?
C322 C323 C324 C325 1.0(11) . . . . ?
C323 C324 C325 C326 -0.9(10) . . . . ?
C323 C324 C325 F328 179.4(6) . . . . ?
C324 C325 C326 C321 -0.1(10) . . . . ?
F328 C325 C326 C321 179.6(5) . . . . ?
C322 C321 C326 C325 1.1(8) . . . . ?
Ir1 C321 C326 C325 178.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.74
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.383
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.361

#===END
_database_code_depnum_ccdc_archive 'CCDC 982726'
