data_global
_audit_creation_method                  'APEX3 v2015.5-2'

_publ_requested_journal                 ?

_publ_contact_author_name               ?
_publ_contact_author_address            
;
;
_publ_contact_author_email              ?
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_02378AnaMPizarro
_chemical_name_systematic               ?
_chemical_name_common                   ACC_75_01
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C27 H25 Cl3 F8 Ir N2 P'
_chemical_formula_iupac                 ?
_chemical_formula_weight                859.01

_chemical_melting_point                 ?

_space_group_crystal_system             triclinic
_space_group_name_H-M_alt               'P -1'
_space_group_name_Hall                  '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'

_cell_length_a                          8.8857(3)
_cell_length_b                          11.9211(5)
_cell_length_c                          14.3535(6)
_cell_angle_alpha                       84.168(3)
_cell_angle_beta                        86.455(2)
_cell_angle_gamma                       75.920(2)
_cell_volume                            1466.03(10)
_cell_formula_units_Z                   2
_cell_measurement_reflns_used           130
_cell_measurement_theta_min             3.7398
_cell_measurement_theta_max             25.7469
_cell_measurement_temperature           150.(2)

_exptl_crystal_description              prismatic
_exptl_crystal_colour                   'clear intense yellow'
_exptl_crystal_size_max                 0.180
_exptl_crystal_size_mid                 0.067
_exptl_crystal_size_min                 0.044
_exptl_crystal_density_diffrn           1.946
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    832

_exptl_absorpt_coefficient_mu           4.955
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details          sadabs
_exptl_absorpt_correction_T_min         0.47
_exptl_absorpt_correction_T_max         0.81

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             150.(2)

_diffrn_source                          ?
_diffrn_source_type                     ?

_diffrn_radiation_type                  'Mo K\a'
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         ?

_diffrn_measurement_device_type         'Bruker Kappa Apex II'
_diffrn_measurement_method              'φ and ω scans'

_diffrn_detector_area_resol_mean        ?

_diffrn_reflns_number                   25951
_diffrn_reflns_av_R_equivalents         0.0799
_diffrn_reflns_av_unetI/netI            0.0678
_diffrn_reflns_theta_min                1.43
_diffrn_reflns_theta_max                25.35
_diffrn_reflns_theta_full               25.35
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full    1.000
_diffrn_reflns_limit_h_min              -10
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min              -14
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -17
_diffrn_reflns_limit_l_max              17

_refine_special_details                 
;
;

_reflns_number_total                    5377
_reflns_number_gt                       4569
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0475
_refine_ls_R_factor_gt                  0.0355
_refine_ls_wR_factor_gt                 0.0732
_refine_ls_wR_factor_ref                0.0775
_refine_ls_goodness_of_fit_ref          1.060
_refine_ls_restrained_S_all             1.060
_refine_ls_number_reflns                5377
_refine_ls_number_parameters            383
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0304P)²+0.0934P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                1.191
_refine_diff_density_min                -1.066
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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'
    Cl Cl 0.1484 0.1585
     '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'
    N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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-2014 (Sheldrick 2014)'
_computing_molecular_graphics           'Bruker SHELXTL'
_computing_publication_material         'Bruker SHELXTL'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C2 0.0893(6) 0.6974(5) 0.8073(4) 0.0198(14) Uani d . . . 1 . .
    C C3 0.0507(6) 0.6839(5) 0.7141(4) 0.0209(14) Uani d . . . 1 . .
    C C4 0.0921(7) 0.7743(5) 0.6498(4) 0.0202(14) Uani d . . . 1 . .
    C C5 0.1537(6) 0.8477(5) 0.7050(5) 0.0229(15) Uani d . . . 1 . .
    C C1 0.1577(7) 0.7963(5) 0.7994(4) 0.0202(14) Uani d . . . 1 . .
    C C6 0.2455(7) 0.8262(5) 0.8764(4) 0.0257(15) Uani d . . . 1 . .
    H H6A 0.2702 0.9023 0.8583 0.031 Uiso calc U . R 1 . .
    H H6B 0.1789 0.8332 0.9345 0.031 Uiso calc U . R 1 . .
    C C7 0.3924(7) 0.7364(5) 0.8951(4) 0.0212(14) Uani d . . . 1 . .
    C C8 0.4730(7) 0.7290(6) 0.9755(5) 0.0325(17) Uani d . . . 1 . .
    H H8 0.433 0.781 1.022 0.039 Uiso calc U . R 1 . .
    C C9 0.6117(8) 0.6468(6) 0.9893(5) 0.0375(18) Uani d . . . 1 . .
    H H9 0.6664 0.6416 1.045 0.045 Uiso calc U . R 1 . .
    C C10 0.6686(7) 0.5731(6) 0.9213(5) 0.0303(16) Uani d . . . 1 . .
    H H10 0.7639 0.5166 0.9287 0.036 Uiso calc U . R 1 . .
    C C11 0.5859(7) 0.5823(5) 0.8425(5) 0.0241(15) Uani d . . . 1 . .
    H H11 0.6256 0.5308 0.7957 0.029 Uiso calc U . R 1 . .
    C C12 0.0613(7) 0.6271(6) 0.8952(4) 0.0265(15) Uani d . . . 1 . .
    H H12A 0.1451 0.6216 0.938 0.04 Uiso calc U . R 1 . .
    H H12B 0.0585 0.5491 0.8807 0.04 Uiso calc U . R 1 . .
    H H12C -0.0381 0.6642 0.9249 0.04 Uiso calc U . R 1 . .
    C C13 -0.0266(7) 0.5947(5) 0.6877(5) 0.0271(15) Uani d . . . 1 . .
    H H13A -0.0069 0.5277 0.7347 0.041 Uiso calc U . R 1 . .
    H H13B 0.0149 0.5697 0.6263 0.041 Uiso calc U . R 1 . .
    H H13C -0.1387 0.6278 0.6847 0.041 Uiso calc U . R 1 . .
    C C14 0.0556(7) 0.7998(6) 0.5477(4) 0.0279(15) Uani d . . . 1 . .
    H H14A -0.0407 0.8604 0.5407 0.042 Uiso calc U . R 1 . .
    H H14B 0.0431 0.7291 0.5229 0.042 Uiso calc U . R 1 . .
    H H14C 0.1408 0.8264 0.513 0.042 Uiso calc U . R 1 . .
    C C15 0.1876(7) 0.9611(5) 0.6688(5) 0.0315(17) Uani d . . . 1 . .
    H H15A 0.095 1.0238 0.6778 0.047 Uiso calc U . R 1 . .
    H H15B 0.217 0.96 0.6019 0.047 Uiso calc U . R 1 . .
    H H15C 0.2732 0.974 0.703 0.047 Uiso calc U . R 1 . .
    C C16 0.4803(6) 0.6868(5) 0.6189(4) 0.0210(14) Uani d . . . 1 . .
    C C17 0.5196(7) 0.7877(6) 0.5791(5) 0.0284(16) Uani d . . . 1 . .
    H H17 0.4631 0.8613 0.5968 0.034 Uiso calc U . R 1 . .
    C C18 0.6403(7) 0.7799(6) 0.5143(5) 0.0292(16) Uani d . . . 1 . .
    C C19 0.7330(7) 0.6780(6) 0.4863(4) 0.0287(16) Uani d . . . 1 . .
    H H19 0.8169 0.6762 0.4417 0.034 Uiso calc U . R 1 . .
    C C20 0.6955(6) 0.5794(6) 0.5273(4) 0.0232(15) Uani d . . . 1 . .
    C C21 0.5732(6) 0.5780(5) 0.5926(4) 0.0200(14) Uani d . . . 1 . .
    C C22 0.5284(6) 0.4741(5) 0.6375(4) 0.0205(14) Uani d . . . 1 . .
    C C23 0.6012(7) 0.3589(5) 0.6275(4) 0.0244(15) Uani d . . . 1 . .
    H H23 0.6916 0.3398 0.5878 0.029 Uiso calc U . R 1 . .
    C C24 0.5416(7) 0.2723(5) 0.6757(5) 0.0269(16) Uani d . . . 1 . .
    H H24 0.5921 0.1932 0.67 0.032 Uiso calc U . R 1 . .
    C C25 0.4100(7) 0.2998(6) 0.7316(5) 0.0304(16) Uani d . . . 1 . .
    H H25 0.3667 0.2406 0.7637 0.036 Uiso calc U . R 1 . .
    C C26 0.3413(7) 0.4159(6) 0.7403(4) 0.0250(15) Uani d . . . 1 . .
    H H26 0.2508 0.4358 0.7798 0.03 Uiso calc U . R 1 . .
    C C27 0.7015(7) 0.9827(6) 0.8423(5) 0.0365(18) Uani d . . . 1 . .
    H H27 0.7445 1.0499 0.8159 0.044 Uiso calc U . R 1 . .
    Cl Cl1 0.7163(3) 0.8868(3) 0.75591(18) 0.0903(10) Uani d . . . 1 . .
    Cl Cl2 0.50383(19) 1.03425(15) 0.87319(13) 0.0375(4) Uani d . . . 1 . .
    Cl Cl3 0.8052(2) 0.91530(17) 0.94038(14) 0.0464(5) Uani d . . . 1 . .
    F F1 0.6730(4) 0.8801(4) 0.4747(3) 0.0483(11) Uani d . . . 1 . .
    F F2 0.7857(4) 0.4766(3) 0.5017(3) 0.0377(10) Uani d . . . 1 . .
    F F3 0.8906(4) 0.1689(3) 0.7634(3) 0.0463(11) Uani d . . . 1 . .
    F F4 1.0529(5) 0.3311(4) 0.8668(3) 0.0502(12) Uani d . . . 1 . .
    F F5 0.8276(5) 0.3548(4) 0.7972(4) 0.0764(17) Uani d . . . 1 . .
    F F6 1.1176(5) 0.1450(4) 0.8332(4) 0.0658(14) Uani d . . . 1 . .
    F F7 1.0501(5) 0.2849(4) 0.7196(3) 0.0638(14) Uani d . . . 1 . .
    F F8 0.8961(6) 0.2131(5) 0.9116(3) 0.0817(18) Uani d . . . 1 . .
    Ir Ir1 0.30498(3) 0.67439(2) 0.71641(2) 0.01626(8) Uani d . . . 1 . .
    N N1 0.4507(5) 0.6611(4) 0.8285(3) 0.0220(12) Uani d . . . 1 . .
    N N2 0.3989(5) 0.5009(4) 0.6947(3) 0.0186(11) Uani d . . . 1 . .
    P P1 0.97124(19) 0.24967(15) 0.81543(12) 0.0262(4) Uani d . . . 1 . .

loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C2 0.014(3) 0.018(3) 0.025(4) 0.000(3) 0.006(3) -0.004(3)
    C3 0.016(3) 0.021(3) 0.026(4) -0.004(3) -0.001(3) -0.003(3)
    C4 0.023(3) 0.016(3) 0.018(3) 0.000(3) -0.001(3) -0.001(3)
    C5 0.018(3) 0.016(3) 0.034(4) -0.003(3) 0.004(3) -0.006(3)
    C1 0.021(3) 0.021(3) 0.018(3) -0.005(3) 0.004(3) -0.003(3)
    C6 0.027(4) 0.023(4) 0.028(4) -0.003(3) 0.002(3) -0.016(3)
    C7 0.026(3) 0.023(4) 0.019(3) -0.013(3) 0.003(3) -0.009(3)
    C8 0.035(4) 0.040(4) 0.024(4) -0.009(3) 0.003(3) -0.012(3)
    C9 0.044(4) 0.050(5) 0.020(4) -0.011(4) -0.018(3) 0.000(4)
    C10 0.022(3) 0.040(4) 0.029(4) -0.006(3) -0.004(3) -0.005(3)
    C11 0.018(3) 0.027(4) 0.028(4) -0.007(3) 0.001(3) -0.003(3)
    C12 0.021(3) 0.034(4) 0.023(4) -0.006(3) 0.003(3) -0.001(3)
    C13 0.023(3) 0.027(4) 0.032(4) -0.009(3) 0.002(3) -0.002(3)
    C14 0.025(4) 0.027(4) 0.029(4) 0.000(3) -0.008(3) -0.001(3)
    C15 0.029(4) 0.018(4) 0.046(5) -0.002(3) 0.004(3) -0.005(3)
    C16 0.019(3) 0.026(4) 0.019(3) -0.004(3) -0.008(3) -0.003(3)
    C17 0.022(3) 0.030(4) 0.035(4) -0.009(3) -0.003(3) 0.001(3)
    C18 0.022(4) 0.042(4) 0.024(4) -0.013(3) -0.002(3) 0.007(3)
    C19 0.020(3) 0.050(5) 0.019(4) -0.015(3) 0.004(3) 0.000(3)
    C20 0.018(3) 0.035(4) 0.017(3) -0.002(3) -0.004(3) -0.009(3)
    C21 0.016(3) 0.032(4) 0.015(3) -0.010(3) -0.001(3) -0.004(3)
    C22 0.013(3) 0.035(4) 0.014(3) -0.003(3) -0.004(2) -0.010(3)
    C23 0.020(3) 0.026(4) 0.026(4) 0.000(3) -0.001(3) -0.007(3)
    C24 0.029(4) 0.013(3) 0.036(4) 0.005(3) -0.010(3) -0.008(3)
    C25 0.033(4) 0.021(4) 0.036(4) -0.004(3) -0.006(3) 0.001(3)
    C26 0.021(3) 0.030(4) 0.024(4) -0.007(3) 0.000(3) -0.002(3)
    C27 0.028(4) 0.046(5) 0.033(4) -0.005(3) 0.000(3) -0.005(4)
    Cl1 0.0627(15) 0.125(2) 0.0687(18) 0.0299(14) -0.0153(13) -0.0626(17)
    Cl2 0.0316(9) 0.0300(10) 0.0472(12) -0.0008(7) -0.0002(8) -0.0030(9)
    Cl3 0.0355(10) 0.0501(12) 0.0490(13) 0.0006(9) -0.0076(9) -0.0059(10)
    F1 0.038(2) 0.046(3) 0.060(3) -0.019(2) 0.010(2) 0.017(2)
    F2 0.029(2) 0.046(3) 0.036(2) -0.0040(18) 0.0122(18) -0.016(2)
    F3 0.039(2) 0.043(3) 0.064(3) -0.019(2) 0.001(2) -0.017(2)
    F4 0.062(3) 0.049(3) 0.049(3) -0.026(2) -0.004(2) -0.019(2)
    F5 0.052(3) 0.048(3) 0.121(5) 0.019(2) -0.025(3) -0.036(3)
    F6 0.059(3) 0.049(3) 0.081(4) 0.014(2) -0.027(3) -0.015(3)
    F7 0.083(3) 0.090(4) 0.034(3) -0.053(3) 0.017(2) -0.010(3)
    F8 0.109(4) 0.108(5) 0.046(3) -0.068(4) 0.041(3) -0.014(3)
    Ir1 0.01568(13) 0.01655(14) 0.01673(14) -0.00418(9) 0.00157(9)
     -0.00295(10)
    N1 0.023(3) 0.022(3) 0.021(3) -0.005(2) 0.004(2) -0.005(2)
    N2 0.016(3) 0.020(3) 0.020(3) -0.005(2) -0.002(2) -0.004(2)
    P1 0.0284(9) 0.0248(10) 0.0265(10) -0.0090(8) 0.0052(8) -0.0052(8)

_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C2 C3 . 1.434(8) ?
    C2 C1 . 1.445(8) ?
    C2 C12 . 1.484(8) ?
    C2 Ir1 . 2.226(5) ?
    C3 C4 . 1.448(8) ?
    C3 C13 . 1.490(8) ?
    C3 Ir1 . 2.236(5) ?
    C4 C5 . 1.458(8) ?
    C4 C14 . 1.505(8) ?
    C4 Ir1 . 2.193(6) ?
    C5 C1 . 1.428(9) ?
    C5 C15 . 1.491(8) ?
    C5 Ir1 . 2.170(6) ?
    C1 C6 . 1.509(8) ?
    C1 Ir1 . 2.116(5) ?
    C6 C7 . 1.493(8) ?
    C6 H6A . 0.99 ?
    C6 H6B . 0.99 ?
    C7 N1 . 1.369(7) ?
    C7 C8 . 1.381(9) ?
    C8 C9 . 1.386(9) ?
    C8 H8 . 0.95 ?
    C9 C10 . 1.371(9) ?
    C9 H9 . 0.95 ?
    C10 C11 . 1.367(9) ?
    C10 H10 . 0.95 ?
    C11 N1 . 1.345(8) ?
    C11 H11 . 0.95 ?
    C12 H12A . 0.98 ?
    C12 H12B . 0.98 ?
    C12 H12C . 0.98 ?
    C13 H13A . 0.98 ?
    C13 H13B . 0.98 ?
    C13 H13C . 0.98 ?
    C14 H14A . 0.98 ?
    C14 H14B . 0.98 ?
    C14 H14C . 0.98 ?
    C15 H15A . 0.98 ?
    C15 H15B . 0.98 ?
    C15 H15C . 0.98 ?
    C16 C17 . 1.391(8) ?
    C16 C21 . 1.430(8) ?
    C16 Ir1 . 2.051(6) ?
    C17 C18 . 1.368(9) ?
    C17 H17 . 0.95 ?
    C18 F1 . 1.357(7) ?
    C18 C19 . 1.374(9) ?
    C19 C20 . 1.366(9) ?
    C19 H19 . 0.95 ?
    C20 F2 . 1.362(7) ?
    C20 C21 . 1.393(8) ?
    C21 C22 . 1.467(8) ?
    C22 N2 . 1.363(7) ?
    C22 C23 . 1.386(8) ?
    C23 C24 . 1.379(9) ?
    C23 H23 . 0.95 ?
    C24 C25 . 1.367(9) ?
    C24 H24 . 0.95 ?
    C25 C26 . 1.386(8) ?
    C25 H25 . 0.95 ?
    C26 N2 . 1.339(8) ?
    C26 H26 . 0.95 ?
    C27 Cl3 . 1.745(7) ?
    C27 Cl1 . 1.748(7) ?
    C27 Cl2 . 1.759(6) ?
    C27 H27 . 1.0 ?
    F3 P1 . 1.596(4) ?
    F4 P1 . 1.602(4) ?
    F5 P1 . 1.570(5) ?
    F6 P1 . 1.581(5) ?
    F7 P1 . 1.571(4) ?
    F8 P1 . 1.564(4) ?
    Ir1 N2 . 2.081(5) ?
    Ir1 N1 . 2.097(5) ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C3 C2 C1 . . 106.1(5) ?
    C3 C2 C12 . . 127.6(5) ?
    C1 C2 C12 . . 126.2(5) ?
    C3 C2 Ir1 . . 71.6(3) ?
    C1 C2 Ir1 . . 66.5(3) ?
    C12 C2 Ir1 . . 127.7(4) ?
    C2 C3 C4 . . 109.4(5) ?
    C2 C3 C13 . . 125.6(6) ?
    C4 C3 C13 . . 124.9(5) ?
    C2 C3 Ir1 . . 70.9(3) ?
    C4 C3 Ir1 . . 69.3(3) ?
    C13 C3 Ir1 . . 128.3(4) ?
    C3 C4 C5 . . 107.2(5) ?
    C3 C4 C14 . . 126.7(5) ?
    C5 C4 C14 . . 125.5(6) ?
    C3 C4 Ir1 . . 72.6(3) ?
    C5 C4 Ir1 . . 69.7(3) ?
    C14 C4 Ir1 . . 130.1(4) ?
    C1 C5 C4 . . 106.8(5) ?
    C1 C5 C15 . . 128.0(5) ?
    C4 C5 C15 . . 124.8(6) ?
    C1 C5 Ir1 . . 68.5(3) ?
    C4 C5 Ir1 . . 71.3(3) ?
    C15 C5 Ir1 . . 130.2(4) ?
    C5 C1 C2 . . 110.3(5) ?
    C5 C1 C6 . . 125.2(5) ?
    C2 C1 C6 . . 123.7(6) ?
    C5 C1 Ir1 . . 72.6(3) ?
    C2 C1 Ir1 . . 74.7(3) ?
    C6 C1 Ir1 . . 111.1(4) ?
    C7 C6 C1 . . 111.7(5) ?
    C7 C6 H6A . . 109.3 ?
    C1 C6 H6A . . 109.3 ?
    C7 C6 H6B . . 109.3 ?
    C1 C6 H6B . . 109.3 ?
    H6A C6 H6B . . 107.9 ?
    N1 C7 C8 . . 119.3(6) ?
    N1 C7 C6 . . 118.4(5) ?
    C8 C7 C6 . . 122.3(5) ?
    C7 C8 C9 . . 120.8(6) ?
    C7 C8 H8 . . 119.6 ?
    C9 C8 H8 . . 119.6 ?
    C10 C9 C8 . . 118.9(6) ?
    C10 C9 H9 . . 120.6 ?
    C8 C9 H9 . . 120.6 ?
    C11 C10 C9 . . 119.0(6) ?
    C11 C10 H10 . . 120.5 ?
    C9 C10 H10 . . 120.5 ?
    N1 C11 C10 . . 122.8(6) ?
    N1 C11 H11 . . 118.6 ?
    C10 C11 H11 . . 118.6 ?
    C2 C12 H12A . . 109.5 ?
    C2 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C2 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    C3 C13 H13A . . 109.5 ?
    C3 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C3 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    C4 C14 H14A . . 109.5 ?
    C4 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C4 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C5 C15 H15A . . 109.5 ?
    C5 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C5 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C17 C16 C21 . . 117.9(5) ?
    C17 C16 Ir1 . . 127.2(5) ?
    C21 C16 Ir1 . . 114.8(4) ?
    C18 C17 C16 . . 119.4(6) ?
    C18 C17 H17 . . 120.3 ?
    C16 C17 H17 . . 120.3 ?
    F1 C18 C17 . . 118.1(6) ?
    F1 C18 C19 . . 116.9(5) ?
    C17 C18 C19 . . 125.0(6) ?
    C20 C19 C18 . . 115.1(6) ?
    C20 C19 H19 . . 122.5 ?
    C18 C19 H19 . . 122.5 ?
    F2 C20 C19 . . 116.7(5) ?
    F2 C20 C21 . . 119.0(6) ?
    C19 C20 C21 . . 124.3(6) ?
    C20 C21 C16 . . 118.2(6) ?
    C20 C21 C22 . . 125.9(5) ?
    C16 C21 C22 . . 115.9(5) ?
    N2 C22 C23 . . 119.9(6) ?
    N2 C22 C21 . . 112.3(5) ?
    C23 C22 C21 . . 127.8(5) ?
    C24 C23 C22 . . 119.5(6) ?
    C24 C23 H23 . . 120.2 ?
    C22 C23 H23 . . 120.2 ?
    C25 C24 C23 . . 120.3(6) ?
    C25 C24 H24 . . 119.8 ?
    C23 C24 H24 . . 119.8 ?
    C24 C25 C26 . . 118.4(6) ?
    C24 C25 H25 . . 120.8 ?
    C26 C25 H25 . . 120.8 ?
    N2 C26 C25 . . 121.9(6) ?
    N2 C26 H26 . . 119.1 ?
    C25 C26 H26 . . 119.1 ?
    Cl3 C27 Cl1 . . 111.3(4) ?
    Cl3 C27 Cl2 . . 110.7(4) ?
    Cl1 C27 Cl2 . . 108.3(4) ?
    Cl3 C27 H27 . . 108.8 ?
    Cl1 C27 H27 . . 108.8 ?
    Cl2 C27 H27 . . 108.8 ?
    C16 Ir1 N2 . . 78.3(2) ?
    C16 Ir1 N1 . . 92.4(2) ?
    N2 Ir1 N1 . . 90.70(18) ?
    C16 Ir1 C1 . . 132.8(2) ?
    N2 Ir1 C1 . . 147.8(2) ?
    N1 Ir1 C1 . . 81.1(2) ?
    C16 Ir1 C5 . . 103.3(2) ?
    N2 Ir1 C5 . . 160.7(2) ?
    N1 Ir1 C5 . . 108.4(2) ?
    C1 Ir1 C5 . . 38.9(2) ?
    C16 Ir1 C4 . . 105.0(2) ?
    N2 Ir1 C4 . . 121.71(19) ?
    N1 Ir1 C4 . . 145.4(2) ?
    C1 Ir1 C4 . . 65.0(2) ?
    C5 Ir1 C4 . . 39.0(2) ?
    C16 Ir1 C2 . . 167.8(2) ?
    N2 Ir1 C2 . . 112.0(2) ?
    N1 Ir1 C2 . . 94.0(2) ?
    C1 Ir1 C2 . . 38.8(2) ?
    C5 Ir1 C2 . . 64.8(2) ?
    C4 Ir1 C2 . . 64.3(2) ?
    C16 Ir1 C3 . . 136.4(2) ?
    N2 Ir1 C3 . . 101.21(19) ?
    N1 Ir1 C3 . . 131.1(2) ?
    C1 Ir1 C3 . . 63.8(2) ?
    C5 Ir1 C3 . . 64.1(2) ?
    C4 Ir1 C3 . . 38.1(2) ?
    C2 Ir1 C3 . . 37.5(2) ?
    C11 N1 C7 . . 119.3(5) ?
    C11 N1 Ir1 . . 126.2(4) ?
    C7 N1 Ir1 . . 114.4(4) ?
    C26 N2 C22 . . 120.0(5) ?
    C26 N2 Ir1 . . 121.4(4) ?
    C22 N2 Ir1 . . 118.4(4) ?
    F8 P1 F5 . . 90.8(3) ?
    F8 P1 F7 . . 178.8(3) ?
    F5 P1 F7 . . 90.3(3) ?
    F8 P1 F6 . . 89.9(3) ?
    F5 P1 F6 . . 179.2(3) ?
    F7 P1 F6 . . 89.0(3) ?
    F8 P1 F3 . . 90.7(2) ?
    F5 P1 F3 . . 90.4(2) ?
    F7 P1 F3 . . 89.7(2) ?
    F6 P1 F3 . . 90.2(2) ?
    F8 P1 F4 . . 89.7(2) ?
    F5 P1 F4 . . 89.6(2) ?
    F7 P1 F4 . . 89.8(2) ?
    F6 P1 F4 . . 89.8(2) ?
    F3 P1 F4 . . 179.5(3) ?

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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C1 C2 C3 C4 . . . . -1.0(6) ?
    C12 C2 C3 C4 . . . . 177.4(5) ?
    Ir1 C2 C3 C4 . . . . -58.8(4) ?
    C1 C2 C3 C13 . . . . -178.3(5) ?
    C12 C2 C3 C13 . . . . 0.1(10) ?
    Ir1 C2 C3 C13 . . . . 123.9(6) ?
    C1 C2 C3 Ir1 . . . . 57.8(4) ?
    C12 C2 C3 Ir1 . . . . -123.9(6) ?
    C2 C3 C4 C5 . . . . -1.7(6) ?
    C13 C3 C4 C5 . . . . 175.7(5) ?
    Ir1 C3 C4 C5 . . . . -61.4(4) ?
    C2 C3 C4 C14 . . . . -172.9(5) ?
    C13 C3 C4 C14 . . . . 4.5(9) ?
    Ir1 C3 C4 C14 . . . . 127.4(6) ?
    C2 C3 C4 Ir1 . . . . 59.7(4) ?
    C13 C3 C4 Ir1 . . . . -122.9(6) ?
    C3 C4 C5 C1 . . . . 3.7(6) ?
    C14 C4 C5 C1 . . . . 175.0(5) ?
    Ir1 C4 C5 C1 . . . . -59.6(4) ?
    C3 C4 C5 C15 . . . . -170.2(5) ?
    C14 C4 C5 C15 . . . . 1.1(9) ?
    Ir1 C4 C5 C15 . . . . 126.5(6) ?
    C3 C4 C5 Ir1 . . . . 63.3(4) ?
    C14 C4 C5 Ir1 . . . . -125.4(6) ?
    C4 C5 C1 C2 . . . . -4.4(7) ?
    C15 C5 C1 C2 . . . . 169.2(5) ?
    Ir1 C5 C1 C2 . . . . -65.8(4) ?
    C4 C5 C1 C6 . . . . 165.4(5) ?
    C15 C5 C1 C6 . . . . -21.0(10) ?
    Ir1 C5 C1 C6 . . . . 104.0(6) ?
    C4 C5 C1 Ir1 . . . . 61.4(4) ?
    C15 C5 C1 Ir1 . . . . -125.0(6) ?
    C3 C2 C1 C5 . . . . 3.4(7) ?
    C12 C2 C1 C5 . . . . -175.0(5) ?
    Ir1 C2 C1 C5 . . . . 64.5(4) ?
    C3 C2 C1 C6 . . . . -166.6(5) ?
    C12 C2 C1 C6 . . . . 15.0(9) ?
    Ir1 C2 C1 C6 . . . . -105.5(5) ?
    C3 C2 C1 Ir1 . . . . -61.1(4) ?
    C12 C2 C1 Ir1 . . . . 120.5(6) ?
    C5 C1 C6 C7 . . . . -102.6(7) ?
    C2 C1 C6 C7 . . . . 65.8(7) ?
    Ir1 C1 C6 C7 . . . . -19.5(6) ?
    C1 C6 C7 N1 . . . . 17.8(8) ?
    C1 C6 C7 C8 . . . . -164.1(6) ?
    N1 C7 C8 C9 . . . . 0.1(10) ?
    C6 C7 C8 C9 . . . . -178.0(6) ?
    C7 C8 C9 C10 . . . . 0.5(10) ?
    C8 C9 C10 C11 . . . . -0.7(10) ?
    C9 C10 C11 N1 . . . . 0.2(10) ?
    C21 C16 C17 C18 . . . . 2.5(9) ?
    Ir1 C16 C17 C18 . . . . -179.6(5) ?
    C16 C17 C18 F1 . . . . 178.1(5) ?
    C16 C17 C18 C19 . . . . -2.5(10) ?
    F1 C18 C19 C20 . . . . -179.6(5) ?
    C17 C18 C19 C20 . . . . 1.1(10) ?
    C18 C19 C20 F2 . . . . -179.6(5) ?
    C18 C19 C20 C21 . . . . 0.3(9) ?
    F2 C20 C21 C16 . . . . 179.7(5) ?
    C19 C20 C21 C16 . . . . -0.2(9) ?
    F2 C20 C21 C22 . . . . -0.8(9) ?
    C19 C20 C21 C22 . . . . 179.4(6) ?
    C17 C16 C21 C20 . . . . -1.2(8) ?
    Ir1 C16 C21 C20 . . . . -179.4(4) ?
    C17 C16 C21 C22 . . . . 179.2(5) ?
    Ir1 C16 C21 C22 . . . . 1.0(6) ?
    C20 C21 C22 N2 . . . . -176.9(5) ?
    C16 C21 C22 N2 . . . . 2.7(7) ?
    C20 C21 C22 C23 . . . . 3.1(10) ?
    C16 C21 C22 C23 . . . . -177.3(6) ?
    N2 C22 C23 C24 . . . . 0.1(9) ?
    C21 C22 C23 C24 . . . . -179.9(6) ?
    C22 C23 C24 C25 . . . . 1.1(9) ?
    C23 C24 C25 C26 . . . . -1.7(9) ?
    C24 C25 C26 N2 . . . . 1.0(9) ?
    C10 C11 N1 C7 . . . . 0.4(9) ?
    C10 C11 N1 Ir1 . . . . -174.6(5) ?
    C8 C7 N1 C11 . . . . -0.6(8) ?
    C6 C7 N1 C11 . . . . 177.6(5) ?
    C8 C7 N1 Ir1 . . . . 175.0(5) ?
    C6 C7 N1 Ir1 . . . . -6.9(7) ?
    C25 C26 N2 C22 . . . . 0.2(9) ?
    C25 C26 N2 Ir1 . . . . -175.1(5) ?
    C23 C22 N2 C26 . . . . -0.7(8) ?
    C21 C22 N2 C26 . . . . 179.3(5) ?
    C23 C22 N2 Ir1 . . . . 174.7(4) ?
    C21 C22 N2 Ir1 . . . . -5.3(6) ?

loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C6 H6A Cl2 . 0.99 2.92 3.762(6) 143.2 ?
    C6 H6B F8 2_667 0.99 2.32 3.253(8) 156.9 ?
    C8 H8 Cl2 2_677 0.95 2.97 3.782(7) 144.5 ?
    C11 H11 F5 . 0.95 2.41 3.121(7) 131.9 ?
    C11 H11 N2 . 0.95 2.67 3.138(7) 111.3 ?
    C19 H19 F7 2_766 0.95 2.58 3.477(7) 156.5 ?
    C23 H23 F2 . 0.95 2.24 2.856(7) 121.7 ?
    C25 H25 Cl2 1_545 0.95 2.83 3.530(7) 131.5 ?
    C26 H26 F4 1_455 0.95 2.59 3.346(7) 137.2 ?
    C27 H27 F3 1_565 1.00 2.20 3.178(8) 166.8 ?



