# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16009
_database_code_depnum_ccdc_archive 'CCDC 2014697'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 Ir N7, F6 P,H2 O'
_chemical_formula_sum            'C26 H23 F6 Ir N7 O P'
_chemical_formula_weight         786.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.379(4)
_cell_length_b                   16.873(6)
_cell_length_c                   30.938(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5418(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1010
_cell_measurement_theta_min      2.396
_cell_measurement_theta_max      28.304

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absoprtion correction based on 6434 reflections(SADABS);Rint 0.1579 before
correction and 0.0589 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40184
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5327
_reflns_number_gt                2972
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0168P)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         5327
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.138 0.704 0.435 14 9 ' '
2 0.138 0.796 0.935 14 9 ' '
3 0.362 0.204 0.435 14 9 ' '
4 0.362 0.296 0.935 14 9 ' '
5 0.638 0.704 0.065 14 9 ' '
6 0.638 0.796 0.565 14 9 ' '
7 0.862 0.204 0.065 14 9 ' '
8 0.862 0.296 0.565 14 9 ' '
_platon_squeeze_details          
;

Disordered H2O was omitted using the SQUEEZE option of PLATON.
The solvent accessible voids are 117.8 ?3 with an estimated 
71e/cell to be added. Eight solvent H2O molecules/unit cell 
accounting for 80e were included in the formula, FWt, (000) 
and density calculations.PLATON Reference:Spek, A.L. (1990), 
Acta Cryst.

;


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 0.52313(3) 0.996059(19) 0.358757(9) 0.02084(10) Uani 1 1 d . . .
N1 N 0.6756(6) 1.0456(4) 0.3274(2) 0.0232(17) Uani 1 1 d . . .
N2 N 0.6730(6) 1.0355(4) 0.2837(2) 0.0235(17) Uani 1 1 d . . .
N3 N 0.3560(6) 0.9513(4) 0.3826(2) 0.0207(17) Uani 1 1 d . . .
N4 N 0.2532(6) 1.0012(5) 0.37963(18) 0.0231(15) Uani 1 1 d . . .
N5 N 0.5826(6) 1.0281(4) 0.4218(2) 0.0238(17) Uani 1 1 d . . .
N6 N 0.5543(7) 1.0862(4) 0.4503(2) 0.0281(18) Uani 1 1 d . . .
H6A H 0.5008 1.1255 0.4450 0.034 Uiso 1 1 calc R . .
N7 N 0.6512(6) 0.9029(4) 0.3786(2) 0.0201(16) Uani 1 1 d . . .
C1 C 0.7745(8) 1.0925(5) 0.3356(3) 0.028(2) Uani 1 1 d . . .
H1 H 0.7985 1.1103 0.3636 0.034 Uiso 1 1 calc R . .
C2 C 0.8379(8) 1.1120(5) 0.2981(3) 0.030(2) Uani 1 1 d . . .
H2 H 0.9126 1.1441 0.2954 0.036 Uiso 1 1 calc R . .
C3 C 0.7705(8) 1.0753(5) 0.2653(3) 0.027(2) Uani 1 1 d . . .
H3 H 0.7896 1.0777 0.2353 0.032 Uiso 1 1 calc R . .
C4 C 0.5773(7) 0.9835(4) 0.2673(2) 0.0185(19) Uani 1 1 d . . .
C5 C 0.5751(8) 0.9623(5) 0.2244(3) 0.028(2) Uani 1 1 d . . .
H5 H 0.6359 0.9836 0.2046 0.034 Uiso 1 1 calc R . .
C6 C 0.4812(8) 0.9085(5) 0.2106(3) 0.030(2) Uani 1 1 d . . .
H6 H 0.4775 0.8923 0.1812 0.036 Uiso 1 1 calc R . .
C7 C 0.3927(8) 0.8789(5) 0.2405(3) 0.026(2) Uani 1 1 d . . .
H7 H 0.3278 0.8429 0.2314 0.031 Uiso 1 1 calc R . .
C8 C 0.3991(7) 0.9018(5) 0.2833(3) 0.023(2) Uani 1 1 d . . .
H8 H 0.3386 0.8803 0.3032 0.028 Uiso 1 1 calc R . .
C9 C 0.4907(8) 0.9549(4) 0.2983(3) 0.023(2) Uani 1 1 d . . .
C10 C 0.3148(9) 0.8848(5) 0.4006(3) 0.028(2) Uani 1 1 d . . .
H10 H 0.3664 0.8397 0.4069 0.034 Uiso 1 1 calc R . .
C11 C 0.1835(8) 0.8918(5) 0.4088(3) 0.030(2) Uani 1 1 d . . .
H11 H 0.1290 0.8526 0.4211 0.036 Uiso 1 1 calc R . .
C12 C 0.1480(9) 0.9658(5) 0.3956(3) 0.030(2) Uani 1 1 d . . .
H12 H 0.0641 0.9881 0.3974 0.036 Uiso 1 1 calc R . .
C13 C 0.2762(8) 1.0751(4) 0.3589(3) 0.0214(19) Uani 1 1 d . . .
C14 C 0.1778(8) 1.1294(5) 0.3514(3) 0.030(2) Uani 1 1 d . . .
H14 H 0.0917 1.1178 0.3596 0.036 Uiso 1 1 calc R . .
C15 C 0.2079(9) 1.2007(5) 0.3315(3) 0.035(2) Uani 1 1 d . . .
H15 H 0.1427 1.2393 0.3268 0.042 Uiso 1 1 calc R . .
C16 C 0.3326(9) 1.2155(5) 0.3186(3) 0.030(2) Uani 1 1 d . . .
H16 H 0.3538 1.2644 0.3052 0.037 Uiso 1 1 calc R . .
C17 C 0.4263(8) 1.1590(5) 0.3251(3) 0.026(2) Uani 1 1 d . . .
H17 H 0.5111 1.1694 0.3150 0.031 Uiso 1 1 calc R . .
C18 C 0.4024(8) 1.0884(5) 0.3457(3) 0.024(2) Uani 1 1 d . . .
C19 C 0.6185(9) 1.0761(6) 0.4878(3) 0.040(3) Uani 1 1 d . . .
H19 H 0.6131 1.1087 0.5128 0.048 Uiso 1 1 calc R . .
C20 C 0.6921(9) 1.0103(6) 0.4829(3) 0.039(2) Uani 1 1 d . . .
H20 H 0.7495 0.9883 0.5036 0.047 Uiso 1 1 calc R . .
C21 C 0.6673(8) 0.9813(5) 0.4419(3) 0.028(2) Uani 1 1 d . . .
C22 C 0.7120(8) 0.9134(5) 0.4172(3) 0.026(2) Uani 1 1 d . . .
C23 C 0.8087(9) 0.8625(6) 0.4312(3) 0.041(3) Uani 1 1 d . . .
H23 H 0.8492 0.8704 0.4584 0.050 Uiso 1 1 calc R . .
C24 C 0.8444(9) 0.8009(6) 0.4052(3) 0.044(3) Uani 1 1 d . . .
H24 H 0.9109 0.7657 0.4139 0.053 Uiso 1 1 calc R . .
C25 C 0.7834(9) 0.7903(5) 0.3662(3) 0.038(3) Uani 1 1 d . . .
H25 H 0.8073 0.7475 0.3480 0.046 Uiso 1 1 calc R . .
C26 C 0.6885(8) 0.8412(5) 0.3538(3) 0.032(2) Uani 1 1 d . . .
H26 H 0.6472 0.8330 0.3267 0.039 Uiso 1 1 calc R . .
P1 P 0.5221(3) 0.67429(17) 0.45825(9) 0.0442(7) Uani 1 1 d . . .
F1 F 0.5069(6) 0.7296(3) 0.4171(2) 0.075(2) Uani 1 1 d . . .
F2 F 0.5870(5) 0.6074(4) 0.42839(18) 0.0604(18) Uani 1 1 d . . .
F3 F 0.3834(5) 0.6336(4) 0.44847(19) 0.0613(18) Uani 1 1 d . . .
F4 F 0.5367(5) 0.6181(4) 0.49963(19) 0.067(2) Uani 1 1 d . . .
F5 F 0.4505(6) 0.7372(3) 0.4865(2) 0.079(2) Uani 1 1 d . . .
F6 F 0.6585(6) 0.7126(4) 0.4689(2) 0.085(2) 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 C9 2.024(8) . ?
Ir1 N3 2.031(6) . ?
Ir1 N1 2.036(7) . ?
Ir1 C18 2.039(8) . ?
Ir1 N5 2.116(7) . ?
Ir1 N7 2.148(6) . ?
N1 C1 1.321(10) . ?
N1 N2 1.362(8) . ?
N2 C3 1.342(9) . ?
N2 C4 1.420(9) . ?
N3 C10 1.324(9) . ?
N3 N4 1.363(8) . ?
N4 C12 1.338(10) . ?
N4 C13 1.423(10) . ?
N5 C21 1.335(9) . ?
N5 N6 1.350(8) . ?
N6 C19 1.350(10) . ?
N6 H6A 0.8800 . ?
N7 C26 1.350(10) . ?
N7 C22 1.362(10) . ?
C1 C2 1.374(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(11) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.375(10) . ?
C4 C9 1.400(10) . ?
C5 C6 1.398(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(10) . ?
C8 H8 0.9500 . ?
C10 C11 1.391(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.391(10) . ?
C13 C18 1.391(11) . ?
C14 C15 1.387(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(11) . ?
C17 H17 0.9500 . ?
C19 C20 1.357(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.453(11) . ?
C22 C23 1.391(11) . ?
C23 C24 1.366(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P1 F5 1.563(6) . ?
P1 F1 1.587(6) . ?
P1 F6 1.590(6) . ?
P1 F4 1.600(6) . ?
P1 F2 1.606(6) . ?
P1 F3 1.624(6) . ?

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
C9 Ir1 N3 93.8(3) . . ?
C9 Ir1 N1 80.2(3) . . ?
N3 Ir1 N1 171.9(3) . . ?
C9 Ir1 C18 88.7(3) . . ?
N3 Ir1 C18 80.3(3) . . ?
N1 Ir1 C18 94.0(3) . . ?
C9 Ir1 N5 171.2(3) . . ?
N3 Ir1 N5 90.5(3) . . ?
N1 Ir1 N5 96.2(3) . . ?
C18 Ir1 N5 99.6(3) . . ?
C9 Ir1 N7 96.6(3) . . ?
N3 Ir1 N7 98.8(3) . . ?
N1 Ir1 N7 87.4(2) . . ?
C18 Ir1 N7 174.7(3) . . ?
N5 Ir1 N7 75.1(3) . . ?
C1 N1 N2 106.4(7) . . ?
C1 N1 Ir1 139.3(6) . . ?
N2 N1 Ir1 113.9(5) . . ?
C3 N2 N1 110.1(7) . . ?
C3 N2 C4 133.2(7) . . ?
N1 N2 C4 116.6(6) . . ?
C10 N3 N4 107.4(7) . . ?
C10 N3 Ir1 138.1(6) . . ?
N4 N3 Ir1 114.5(5) . . ?
C12 N4 N3 109.7(7) . . ?
C12 N4 C13 134.0(7) . . ?
N3 N4 C13 116.2(6) . . ?
C21 N5 N6 105.6(7) . . ?
C21 N5 Ir1 118.0(6) . . ?
N6 N5 Ir1 136.3(5) . . ?
C19 N6 N5 111.3(7) . . ?
C19 N6 H6A 124.4 . . ?
N5 N6 H6A 124.4 . . ?
C26 N7 C22 117.7(7) . . ?
C26 N7 Ir1 125.4(6) . . ?
C22 N7 Ir1 116.3(6) . . ?
N1 C1 C2 110.6(8) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C1 C2 C3 105.8(8) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
N2 C3 C2 107.1(8) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C5 C4 C9 124.2(8) . . ?
C5 C4 N2 121.2(7) . . ?
C9 C4 N2 114.6(7) . . ?
C4 C5 C6 118.3(8) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C6 120.3(8) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 122.2(8) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C4 115.7(8) . . ?
C8 C9 Ir1 130.1(6) . . ?
C4 C9 Ir1 114.1(6) . . ?
N3 C10 C11 108.7(8) . . ?
N3 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
C12 C11 C10 106.8(8) . . ?
C12 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
N4 C12 C11 107.4(8) . . ?
N4 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C14 C13 C18 122.4(8) . . ?
C14 C13 N4 122.0(7) . . ?
C18 C13 N4 115.6(7) . . ?
C15 C14 C13 118.7(8) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 119.8(8) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 122.7(8) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C13 116.5(8) . . ?
C17 C18 Ir1 130.1(6) . . ?
C13 C18 Ir1 113.4(6) . . ?
N6 C19 C20 106.4(9) . . ?
N6 C19 H19 126.8 . . ?
C20 C19 H19 126.8 . . ?
C19 C20 C21 106.8(9) . . ?
C19 C20 H20 126.6 . . ?
C21 C20 H20 126.6 . . ?
N5 C21 C20 109.9(8) . . ?
N5 C21 C22 115.6(8) . . ?
C20 C21 C22 134.6(9) . . ?
N7 C22 C23 121.9(9) . . ?
N7 C22 C21 114.5(8) . . ?
C23 C22 C21 123.6(9) . . ?
C24 C23 C22 118.7(10) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 119.5(9) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.0(9) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N7 C26 C25 122.2(9) . . ?
N7 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
F5 P1 F1 90.2(4) . . ?
F5 P1 F6 91.9(4) . . ?
F1 P1 F6 90.9(4) . . ?
F5 P1 F4 89.9(4) . . ?
F1 P1 F4 179.6(4) . . ?
F6 P1 F4 89.5(4) . . ?
F5 P1 F2 176.4(4) . . ?
F1 P1 F2 89.6(4) . . ?
F6 P1 F2 91.8(4) . . ?
F4 P1 F2 90.3(3) . . ?
F5 P1 F3 88.2(3) . . ?
F1 P1 F3 90.6(3) . . ?
F6 P1 F3 178.5(4) . . ?
F4 P1 F3 89.0(3) . . ?
F2 P1 F3 88.1(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 Ir1 N1 C1 178.4(9) . . . . ?
C18 Ir1 N1 C1 90.5(9) . . . . ?
N5 Ir1 N1 C1 -9.7(9) . . . . ?
N7 Ir1 N1 C1 -84.4(9) . . . . ?
C9 Ir1 N1 N2 6.8(5) . . . . ?
C18 Ir1 N1 N2 -81.1(5) . . . . ?
N5 Ir1 N1 N2 178.8(5) . . . . ?
N7 Ir1 N1 N2 104.0(5) . . . . ?
C1 N1 N2 C3 0.6(9) . . . . ?
Ir1 N1 N2 C3 174.9(5) . . . . ?
C1 N1 N2 C4 177.0(7) . . . . ?
Ir1 N1 N2 C4 -8.7(8) . . . . ?
C9 Ir1 N3 C10 89.5(9) . . . . ?
C18 Ir1 N3 C10 177.5(9) . . . . ?
N5 Ir1 N3 C10 -82.8(9) . . . . ?
N7 Ir1 N3 C10 -7.8(9) . . . . ?
C9 Ir1 N3 N4 -89.4(5) . . . . ?
C18 Ir1 N3 N4 -1.5(5) . . . . ?
N5 Ir1 N3 N4 98.2(5) . . . . ?
N7 Ir1 N3 N4 173.2(5) . . . . ?
C10 N3 N4 C12 -0.2(9) . . . . ?
Ir1 N3 N4 C12 179.1(5) . . . . ?
C10 N3 N4 C13 -176.8(7) . . . . ?
Ir1 N3 N4 C13 2.4(8) . . . . ?
N3 Ir1 N5 C21 101.0(6) . . . . ?
N1 Ir1 N5 C21 -83.6(6) . . . . ?
C18 Ir1 N5 C21 -178.7(6) . . . . ?
N7 Ir1 N5 C21 2.1(6) . . . . ?
N3 Ir1 N5 N6 -76.6(7) . . . . ?
N1 Ir1 N5 N6 98.7(7) . . . . ?
C18 Ir1 N5 N6 3.6(8) . . . . ?
N7 Ir1 N5 N6 -175.6(8) . . . . ?
C21 N5 N6 C19 -0.6(9) . . . . ?
Ir1 N5 N6 C19 177.2(6) . . . . ?
C9 Ir1 N7 C26 0.5(7) . . . . ?
N3 Ir1 N7 C26 95.4(7) . . . . ?
N1 Ir1 N7 C26 -79.3(7) . . . . ?
N5 Ir1 N7 C26 -176.4(7) . . . . ?
C9 Ir1 N7 C22 171.4(6) . . . . ?
N3 Ir1 N7 C22 -93.7(6) . . . . ?
N1 Ir1 N7 C22 91.6(6) . . . . ?
N5 Ir1 N7 C22 -5.5(5) . . . . ?
N2 N1 C1 C2 -1.1(9) . . . . ?
Ir1 N1 C1 C2 -173.1(6) . . . . ?
N1 C1 C2 C3 1.1(10) . . . . ?
N1 N2 C3 C2 0.1(9) . . . . ?
C4 N2 C3 C2 -175.5(8) . . . . ?
C1 C2 C3 N2 -0.7(10) . . . . ?
C3 N2 C4 C5 2.6(13) . . . . ?
N1 N2 C4 C5 -172.8(7) . . . . ?
C3 N2 C4 C9 -179.2(8) . . . . ?
N1 N2 C4 C9 5.4(10) . . . . ?
C9 C4 C5 C6 -0.3(12) . . . . ?
N2 C4 C5 C6 177.6(7) . . . . ?
C4 C5 C6 C7 0.6(12) . . . . ?
C5 C6 C7 C8 -0.8(13) . . . . ?
C6 C7 C8 C9 0.8(13) . . . . ?
C7 C8 C9 C4 -0.6(12) . . . . ?
C7 C8 C9 Ir1 -178.6(6) . . . . ?
C5 C4 C9 C8 0.3(12) . . . . ?
N2 C4 C9 C8 -177.8(7) . . . . ?
C5 C4 C9 Ir1 178.7(6) . . . . ?
N2 C4 C9 Ir1 0.6(8) . . . . ?
N3 Ir1 C9 C8 -11.4(8) . . . . ?
N1 Ir1 C9 C8 174.1(8) . . . . ?
C18 Ir1 C9 C8 -91.6(8) . . . . ?
N7 Ir1 C9 C8 87.9(8) . . . . ?
N3 Ir1 C9 C4 170.5(6) . . . . ?
N1 Ir1 C9 C4 -4.0(6) . . . . ?
C18 Ir1 C9 C4 90.3(6) . . . . ?
N7 Ir1 C9 C4 -90.2(6) . . . . ?
N4 N3 C10 C11 0.7(9) . . . . ?
Ir1 N3 C10 C11 -178.3(6) . . . . ?
N3 C10 C11 C12 -1.0(10) . . . . ?
N3 N4 C12 C11 -0.4(9) . . . . ?
C13 N4 C12 C11 175.4(8) . . . . ?
C10 C11 C12 N4 0.8(10) . . . . ?
C12 N4 C13 C14 0.4(14) . . . . ?
N3 N4 C13 C14 176.0(7) . . . . ?
C12 N4 C13 C18 -177.8(8) . . . . ?
N3 N4 C13 C18 -2.2(10) . . . . ?
C18 C13 C14 C15 -2.7(13) . . . . ?
N4 C13 C14 C15 179.2(8) . . . . ?
C13 C14 C15 C16 1.9(13) . . . . ?
C14 C15 C16 C17 0.5(14) . . . . ?
C15 C16 C17 C18 -2.4(14) . . . . ?
C16 C17 C18 C13 1.6(13) . . . . ?
C16 C17 C18 Ir1 179.5(7) . . . . ?
C14 C13 C18 C17 1.0(12) . . . . ?
N4 C13 C18 C17 179.2(7) . . . . ?
C14 C13 C18 Ir1 -177.3(7) . . . . ?
N4 C13 C18 Ir1 1.0(9) . . . . ?
C9 Ir1 C18 C17 -83.6(8) . . . . ?
N3 Ir1 C18 C17 -177.7(8) . . . . ?
N1 Ir1 C18 C17 -3.6(8) . . . . ?
N5 Ir1 C18 C17 93.4(8) . . . . ?
C9 Ir1 C18 C13 94.4(6) . . . . ?
N3 Ir1 C18 C13 0.3(6) . . . . ?
N1 Ir1 C18 C13 174.4(6) . . . . ?
N5 Ir1 C18 C13 -88.6(6) . . . . ?
N5 N6 C19 C20 1.2(10) . . . . ?
N6 C19 C20 C21 -1.2(11) . . . . ?
N6 N5 C21 C20 -0.2(9) . . . . ?
Ir1 N5 C21 C20 -178.5(5) . . . . ?
N6 N5 C21 C22 179.7(7) . . . . ?
Ir1 N5 C21 C22 1.4(9) . . . . ?
C19 C20 C21 N5 0.9(11) . . . . ?
C19 C20 C21 C22 -179.0(9) . . . . ?
C26 N7 C22 C23 -0.4(12) . . . . ?
Ir1 N7 C22 C23 -172.0(7) . . . . ?
C26 N7 C22 C21 179.6(7) . . . . ?
Ir1 N7 C22 C21 7.9(9) . . . . ?
N5 C21 C22 N7 -6.2(11) . . . . ?
C20 C21 C22 N7 173.7(9) . . . . ?
N5 C21 C22 C23 173.8(8) . . . . ?
C20 C21 C22 C23 -6.3(16) . . . . ?
N7 C22 C23 C24 0.8(14) . . . . ?
C21 C22 C23 C24 -179.2(8) . . . . ?
C22 C23 C24 C25 -0.7(14) . . . . ?
C23 C24 C25 C26 0.3(14) . . . . ?
C22 N7 C26 C25 0.0(12) . . . . ?
Ir1 N7 C26 C25 170.8(6) . . . . ?
C24 C25 C26 N7 0.1(14) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.159
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15078
_database_code_depnum_ccdc_archive 'CCDC 2014701'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H23 Ir N5,P F6,H2 O'
_chemical_formula_sum            'C30 H25 F6 Ir N5 O P'
_chemical_formula_weight         808.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.7474(16)
_cell_length_b                   17.421(3)
_cell_length_c                   31.295(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5859.5(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    899
_cell_measurement_theta_min      2.320
_cell_measurement_theta_max      23.289

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 10933 reflections(SADABS);Rint 0.1020 before
correction and 0.0492 after.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43518
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5755
_reflns_number_gt                3305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0264P)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         5755
_refine_ls_number_parameters     397
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_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 0.45472(2) 0.99966(2) 0.642214(7) 0.02338(8) Uani 1 1 d . . .
N1 N 0.3065(5) 1.0519(3) 0.67156(17) 0.0236(13) Uani 1 1 d . . .
N2 N 0.6159(5) 0.9545(3) 0.61903(16) 0.0285(14) Uani 1 1 d . . .
N3 N 0.4031(5) 1.0261(3) 0.57855(17) 0.0259(14) Uani 1 1 d . . .
N4 N 0.4316(5) 1.0806(3) 0.54960(18) 0.0332(15) Uani 1 1 d . . .
H4A H 0.4829 1.1192 0.5542 0.040 Uiso 1 1 calc R . .
N5 N 0.3313(5) 0.9080(3) 0.62336(18) 0.0275(14) Uani 1 1 d . . .
C1 C 0.2215(6) 1.0945(4) 0.6512(2) 0.0274(17) Uani 1 1 d . . .
H1 H 0.2254 1.0986 0.6210 0.033 Uiso 1 1 calc R . .
C2 C 0.1296(6) 1.1321(4) 0.6726(2) 0.0321(18) Uani 1 1 d . . .
H2 H 0.0713 1.1630 0.6575 0.039 Uiso 1 1 calc R . .
C3 C 0.1224(7) 1.1246(4) 0.7163(2) 0.0343(18) Uani 1 1 d . . .
H3 H 0.0591 1.1507 0.7317 0.041 Uiso 1 1 calc R . .
C4 C 0.2067(6) 1.0795(4) 0.7376(2) 0.0279(17) Uani 1 1 d . . .
H4 H 0.2014 1.0736 0.7677 0.034 Uiso 1 1 calc R . .
C5 C 0.2999(6) 1.0426(4) 0.7146(2) 0.0227(15) Uani 1 1 d . . .
C6 C 0.3959(6) 0.9907(4) 0.73227(19) 0.0228(15) Uani 1 1 d . . .
C7 C 0.4019(7) 0.9710(4) 0.7751(2) 0.0350(19) Uani 1 1 d . . .
H7 H 0.3431 0.9911 0.7948 0.042 Uiso 1 1 calc R . .
C8 C 0.4949(7) 0.9216(4) 0.7888(2) 0.039(2) Uani 1 1 d . . .
H8 H 0.5007 0.9081 0.8181 0.046 Uiso 1 1 calc R . .
C9 C 0.5783(7) 0.8921(4) 0.7601(2) 0.0374(19) Uani 1 1 d . . .
H9 H 0.6409 0.8574 0.7695 0.045 Uiso 1 1 calc R . .
C10 C 0.5717(6) 0.9128(4) 0.7175(2) 0.0332(18) Uani 1 1 d . . .
H10 H 0.6299 0.8914 0.6980 0.040 Uiso 1 1 calc R . .
C11 C 0.4837(6) 0.9634(4) 0.70232(19) 0.0215(15) Uani 1 1 d . . .
C12 C 0.6269(7) 0.8827(4) 0.6035(2) 0.0325(18) Uani 1 1 d . . .
H12 H 0.5560 0.8502 0.6033 0.039 Uiso 1 1 calc R . .
C13 C 0.7370(7) 0.8555(5) 0.5879(2) 0.044(2) Uani 1 1 d . . .
H13 H 0.7422 0.8049 0.5768 0.053 Uiso 1 1 calc R . .
C14 C 0.8392(7) 0.9013(5) 0.5884(2) 0.040(2) Uani 1 1 d . . .
H14 H 0.9159 0.8829 0.5773 0.048 Uiso 1 1 calc R . .
C15 C 0.8319(7) 0.9740(4) 0.6047(2) 0.041(2) Uani 1 1 d . . .
H15 H 0.9037 1.0058 0.6056 0.049 Uiso 1 1 calc R . .
C16 C 0.7172(6) 1.0014(5) 0.62039(18) 0.0296(15) Uani 1 1 d . . .
C17 C 0.6938(6) 1.0761(4) 0.6395(2) 0.0259(16) Uani 1 1 d . . .
C18 C 0.7851(7) 1.1320(4) 0.6448(2) 0.0367(19) Uani 1 1 d . . .
H18 H 0.8677 1.1227 0.6354 0.044 Uiso 1 1 calc R . .
C19 C 0.7554(7) 1.2005(4) 0.6638(2) 0.039(2) Uani 1 1 d . . .
H19 H 0.8174 1.2388 0.6674 0.047 Uiso 1 1 calc R . .
C20 C 0.6345(7) 1.2137(4) 0.6778(2) 0.0371(19) Uani 1 1 d . . .
H20 H 0.6138 1.2611 0.6910 0.044 Uiso 1 1 calc R . .
C21 C 0.5457(6) 1.1587(4) 0.6726(2) 0.0275(16) Uani 1 1 d . . .
H21 H 0.4639 1.1688 0.6826 0.033 Uiso 1 1 calc R . .
C22 C 0.5694(6) 1.0883(4) 0.65311(19) 0.0238(16) Uani 1 1 d . . .
C23 C 0.3246(6) 0.9790(4) 0.5589(2) 0.0292(18) Uani 1 1 d . . .
C24 C 0.3013(7) 1.0042(6) 0.5171(2) 0.048(2) Uani 1 1 d . . .
H24 H 0.2482 0.9815 0.4964 0.058 Uiso 1 1 calc R . .
C25 C 0.3713(8) 1.0681(5) 0.5130(2) 0.050(2) Uani 1 1 d . . .
H25 H 0.3769 1.0990 0.4880 0.060 Uiso 1 1 calc R . .
C26 C 0.2802(6) 0.9141(4) 0.5839(2) 0.0350(19) Uani 1 1 d . . .
C27 C 0.1933(7) 0.8617(5) 0.5708(3) 0.047(2) Uani 1 1 d . . .
H27 H 0.1583 0.8665 0.5431 0.056 Uiso 1 1 calc R . .
C28 C 0.1556(7) 0.8032(5) 0.5964(3) 0.053(2) Uani 1 1 d . . .
H28 H 0.0952 0.7672 0.5868 0.063 Uiso 1 1 calc R . .
C29 C 0.2071(7) 0.7974(4) 0.6363(3) 0.047(2) Uani 1 1 d . . .
H29 H 0.1826 0.7573 0.6551 0.056 Uiso 1 1 calc R . .
C30 C 0.2947(6) 0.8502(4) 0.6487(2) 0.0344(19) Uani 1 1 d . . .
H30 H 0.3307 0.8457 0.6763 0.041 Uiso 1 1 calc R . .
P1 P 0.9823(2) 0.81990(15) 0.45770(7) 0.0486(6) Uani 1 1 d U . .
F1 F 0.9439(5) 0.8946(3) 0.43291(17) 0.0924(19) Uani 1 1 d . . .
F2 F 0.9670(5) 0.8620(4) 0.50165(16) 0.104(2) Uani 1 1 d . . .
F3 F 1.1210(4) 0.8488(4) 0.45419(17) 0.107(2) Uani 1 1 d . . .
F4 F 0.9985(5) 0.7783(3) 0.41305(14) 0.0700(15) Uani 1 1 d . . .
F5 F 0.8449(5) 0.7968(5) 0.4602(2) 0.154(3) Uani 1 1 d . . .
F6 F 1.0301(8) 0.7492(4) 0.4812(2) 0.165(3) Uani 1 1 d U . .
O1 O 0.3852(5) 0.8107(3) 0.44720(17) 0.0622(17) Uani 1 1 d D . .
H1A H 0.3194 0.8134 0.4319 0.075 Uiso 1 1 d RD . .
H1B H 0.3739 0.7820 0.4692 0.075 Uiso 1 1 d RD . .


_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 C22 2.006(7) . ?
Ir1 C11 2.009(6) . ?
Ir1 N2 2.036(5) . ?
Ir1 N1 2.052(5) . ?
Ir1 N3 2.119(5) . ?
Ir1 N5 2.159(6) . ?
N1 C1 1.338(8) . ?
N1 C5 1.358(7) . ?
N2 C12 1.347(8) . ?
N2 C16 1.362(8) . ?
N3 C23 1.328(8) . ?
N3 N4 1.348(7) . ?
N4 C25 1.335(8) . ?
N4 H4A 0.8800 . ?
N5 C30 1.339(8) . ?
N5 C26 1.357(8) . ?
C1 C2 1.361(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.478(8) . ?
C6 C7 1.385(8) . ?
C6 C11 1.413(8) . ?
C7 C8 1.388(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(9) . ?
C10 H10 0.9500 . ?
C12 C13 1.365(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.357(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.453(10) . ?
C17 C18 1.393(9) . ?
C17 C22 1.419(9) . ?
C18 C19 1.369(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(9) . ?
C21 H21 0.9500 . ?
C23 C24 1.401(9) . ?
C23 C26 1.456(9) . ?
C24 C25 1.350(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.367(9) . ?
C27 C28 1.358(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
P1 F6 1.524(6) . ?
P1 F5 1.532(6) . ?
P1 F2 1.567(5) . ?
P1 F1 1.570(6) . ?
P1 F3 1.578(5) . ?
P1 F4 1.584(5) . ?
O1 H1A 0.8544 . ?
O1 H1B 0.8592 . ?

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
C22 Ir1 C11 89.3(2) . . ?
C22 Ir1 N2 80.5(3) . . ?
C11 Ir1 N2 94.6(2) . . ?
C22 Ir1 N1 93.4(2) . . ?
C11 Ir1 N1 80.8(2) . . ?
N2 Ir1 N1 172.5(2) . . ?
C22 Ir1 N3 98.8(2) . . ?
C11 Ir1 N3 171.7(2) . . ?
N2 Ir1 N3 88.4(2) . . ?
N1 Ir1 N3 97.0(2) . . ?
C22 Ir1 N5 173.8(2) . . ?
C11 Ir1 N5 96.8(2) . . ?
N2 Ir1 N5 98.0(2) . . ?
N1 Ir1 N5 88.5(2) . . ?
N3 Ir1 N5 75.1(2) . . ?
C1 N1 C5 120.2(6) . . ?
C1 N1 Ir1 124.3(4) . . ?
C5 N1 Ir1 115.5(4) . . ?
C12 N2 C16 119.9(6) . . ?
C12 N2 Ir1 124.2(5) . . ?
C16 N2 Ir1 115.9(5) . . ?
C23 N3 N4 105.6(5) . . ?
C23 N3 Ir1 117.9(5) . . ?
N4 N3 Ir1 136.5(4) . . ?
C25 N4 N3 110.6(6) . . ?
C25 N4 H4A 124.7 . . ?
N3 N4 H4A 124.7 . . ?
C30 N5 C26 118.7(6) . . ?
C30 N5 Ir1 125.0(5) . . ?
C26 N5 Ir1 116.1(5) . . ?
N1 C1 C2 122.0(6) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.9(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 119.7(6) . . ?
N1 C5 C6 114.1(6) . . ?
C4 C5 C6 126.2(6) . . ?
C7 C6 C11 121.8(6) . . ?
C7 C6 C5 123.1(6) . . ?
C11 C6 C5 115.1(5) . . ?
C6 C7 C8 119.1(7) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.1(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 122.3(7) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C6 116.5(6) . . ?
C10 C11 Ir1 129.1(5) . . ?
C6 C11 Ir1 114.3(5) . . ?
N2 C12 C13 121.8(7) . . ?
N2 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.6(7) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.6(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N2 C16 C15 119.0(7) . . ?
N2 C16 C17 114.3(6) . . ?
C15 C16 C17 126.7(7) . . ?
C18 C17 C22 121.4(7) . . ?
C18 C17 C16 123.7(6) . . ?
C22 C17 C16 114.9(6) . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.9(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 122.9(7) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C17 115.9(6) . . ?
C21 C22 Ir1 129.8(5) . . ?
C17 C22 Ir1 114.3(5) . . ?
N3 C23 C24 110.6(7) . . ?
N3 C23 C26 116.1(6) . . ?
C24 C23 C26 133.3(7) . . ?
C25 C24 C23 104.4(7) . . ?
C25 C24 H24 127.8 . . ?
C23 C24 H24 127.8 . . ?
N4 C25 C24 108.8(7) . . ?
N4 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
N5 C26 C27 119.7(8) . . ?
N5 C26 C23 114.7(7) . . ?
C27 C26 C23 125.6(7) . . ?
C28 C27 C26 122.0(8) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.1(8) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C30 119.1(8) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N5 C30 C29 122.5(7) . . ?
N5 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
F6 P1 F5 95.1(5) . . ?
F6 P1 F2 89.4(4) . . ?
F5 P1 F2 88.7(3) . . ?
F6 P1 F1 175.5(4) . . ?
F5 P1 F1 89.4(4) . . ?
F2 P1 F1 91.1(4) . . ?
F6 P1 F3 88.4(4) . . ?
F5 P1 F3 176.4(5) . . ?
F2 P1 F3 90.6(3) . . ?
F1 P1 F3 87.1(4) . . ?
F6 P1 F4 91.0(4) . . ?
F5 P1 F4 91.7(3) . . ?
F2 P1 F4 179.3(4) . . ?
F1 P1 F4 88.4(3) . . ?
F3 P1 F4 88.9(3) . . ?
H1A O1 H1B 111.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ir1 N1 C1 92.7(5) . . . . ?
C11 Ir1 N1 C1 -178.5(6) . . . . ?
N3 Ir1 N1 C1 -6.6(5) . . . . ?
N5 Ir1 N1 C1 -81.4(5) . . . . ?
C22 Ir1 N1 C5 -85.5(5) . . . . ?
C11 Ir1 N1 C5 3.2(5) . . . . ?
N3 Ir1 N1 C5 175.2(5) . . . . ?
N5 Ir1 N1 C5 100.4(5) . . . . ?
C22 Ir1 N2 C12 177.7(6) . . . . ?
C11 Ir1 N2 C12 89.2(6) . . . . ?
N3 Ir1 N2 C12 -83.1(5) . . . . ?
N5 Ir1 N2 C12 -8.4(6) . . . . ?
C22 Ir1 N2 C16 -1.5(4) . . . . ?
C11 Ir1 N2 C16 -90.1(5) . . . . ?
N3 Ir1 N2 C16 97.7(4) . . . . ?
N5 Ir1 N2 C16 172.4(4) . . . . ?
C22 Ir1 N3 C23 179.9(5) . . . . ?
N2 Ir1 N3 C23 99.8(5) . . . . ?
N1 Ir1 N3 C23 -85.5(5) . . . . ?
N5 Ir1 N3 C23 1.0(4) . . . . ?
C22 Ir1 N3 N4 1.9(6) . . . . ?
N2 Ir1 N3 N4 -78.3(6) . . . . ?
N1 Ir1 N3 N4 96.5(6) . . . . ?
N5 Ir1 N3 N4 -177.0(6) . . . . ?
C23 N3 N4 C25 0.6(7) . . . . ?
Ir1 N3 N4 C25 178.7(5) . . . . ?
C11 Ir1 N5 C30 0.8(6) . . . . ?
N2 Ir1 N5 C30 96.4(5) . . . . ?
N1 Ir1 N5 C30 -79.8(5) . . . . ?
N3 Ir1 N5 C30 -177.4(6) . . . . ?
C11 Ir1 N5 C26 175.1(5) . . . . ?
N2 Ir1 N5 C26 -89.3(5) . . . . ?
N1 Ir1 N5 C26 94.5(5) . . . . ?
N3 Ir1 N5 C26 -3.1(4) . . . . ?
C5 N1 C1 C2 2.6(10) . . . . ?
Ir1 N1 C1 C2 -175.5(5) . . . . ?
N1 C1 C2 C3 -1.4(10) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C2 C3 C4 C5 0.9(10) . . . . ?
C1 N1 C5 C4 -2.0(9) . . . . ?
Ir1 N1 C5 C4 176.3(5) . . . . ?
C1 N1 C5 C6 176.9(6) . . . . ?
Ir1 N1 C5 C6 -4.8(7) . . . . ?
C3 C4 C5 N1 0.3(10) . . . . ?
C3 C4 C5 C6 -178.5(6) . . . . ?
N1 C5 C6 C7 -177.1(6) . . . . ?
C4 C5 C6 C7 1.7(11) . . . . ?
N1 C5 C6 C11 4.1(8) . . . . ?
C4 C5 C6 C11 -177.1(6) . . . . ?
C11 C6 C7 C8 -1.6(10) . . . . ?
C5 C6 C7 C8 179.6(6) . . . . ?
C6 C7 C8 C9 -0.8(11) . . . . ?
C7 C8 C9 C10 1.3(11) . . . . ?
C8 C9 C10 C11 0.6(11) . . . . ?
C9 C10 C11 C6 -2.8(10) . . . . ?
C9 C10 C11 Ir1 -178.7(5) . . . . ?
C7 C6 C11 C10 3.3(10) . . . . ?
C5 C6 C11 C10 -177.8(6) . . . . ?
C7 C6 C11 Ir1 179.8(5) . . . . ?
C5 C6 C11 Ir1 -1.3(7) . . . . ?
C22 Ir1 C11 C10 -91.4(6) . . . . ?
N2 Ir1 C11 C10 -11.0(7) . . . . ?
N1 Ir1 C11 C10 175.0(7) . . . . ?
N5 Ir1 C11 C10 87.7(6) . . . . ?
C22 Ir1 C11 C6 92.7(5) . . . . ?
N2 Ir1 C11 C6 173.1(5) . . . . ?
N1 Ir1 C11 C6 -0.9(5) . . . . ?
N5 Ir1 C11 C6 -88.2(5) . . . . ?
C16 N2 C12 C13 -1.4(10) . . . . ?
Ir1 N2 C12 C13 179.3(5) . . . . ?
N2 C12 C13 C14 0.7(11) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C12 N2 C16 C15 0.9(9) . . . . ?
Ir1 N2 C16 C15 -179.8(5) . . . . ?
C12 N2 C16 C17 -177.6(6) . . . . ?
Ir1 N2 C16 C17 1.6(7) . . . . ?
C14 C15 C16 N2 0.4(10) . . . . ?
C14 C15 C16 C17 178.7(6) . . . . ?
N2 C16 C17 C18 178.5(6) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
N2 C16 C17 C22 -0.7(8) . . . . ?
C15 C16 C17 C22 -179.1(6) . . . . ?
C22 C17 C18 C19 0.2(10) . . . . ?
C16 C17 C18 C19 -178.9(6) . . . . ?
C17 C18 C19 C20 0.3(11) . . . . ?
C18 C19 C20 C21 -0.1(11) . . . . ?
C19 C20 C21 C22 -0.6(11) . . . . ?
C20 C21 C22 C17 1.1(10) . . . . ?
C20 C21 C22 Ir1 179.8(5) . . . . ?
C18 C17 C22 C21 -0.9(9) . . . . ?
C16 C17 C22 C21 178.3(6) . . . . ?
C18 C17 C22 Ir1 -179.8(5) . . . . ?
C16 C17 C22 Ir1 -0.6(7) . . . . ?
C11 Ir1 C22 C21 -82.8(6) . . . . ?
N2 Ir1 C22 C21 -177.6(6) . . . . ?
N1 Ir1 C22 C21 -2.0(6) . . . . ?
N3 Ir1 C22 C21 95.6(6) . . . . ?
C11 Ir1 C22 C17 95.9(5) . . . . ?
N2 Ir1 C22 C17 1.1(4) . . . . ?
N1 Ir1 C22 C17 176.7(5) . . . . ?
N3 Ir1 C22 C17 -85.7(5) . . . . ?
N4 N3 C23 C24 -0.8(7) . . . . ?
Ir1 N3 C23 C24 -179.4(4) . . . . ?
N4 N3 C23 C26 179.6(5) . . . . ?
Ir1 N3 C23 C26 1.1(7) . . . . ?
N3 C23 C24 C25 0.8(8) . . . . ?
C26 C23 C24 C25 -179.8(7) . . . . ?
N3 N4 C25 C24 -0.1(9) . . . . ?
C23 C24 C25 N4 -0.4(9) . . . . ?
C30 N5 C26 C27 -0.1(9) . . . . ?
Ir1 N5 C26 C27 -174.7(5) . . . . ?
C30 N5 C26 C23 179.3(6) . . . . ?
Ir1 N5 C26 C23 4.6(7) . . . . ?
N3 C23 C26 N5 -3.8(9) . . . . ?
C24 C23 C26 N5 176.8(7) . . . . ?
N3 C23 C26 C27 175.6(6) . . . . ?
C24 C23 C26 C27 -3.8(12) . . . . ?
N5 C26 C27 C28 0.2(11) . . . . ?
C23 C26 C27 C28 -179.1(7) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 C30 -0.4(11) . . . . ?
C26 N5 C30 C29 -0.3(10) . . . . ?
Ir1 N5 C30 C29 173.9(5) . . . . ?
C28 C29 C30 N5 0.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A F3 0.85 2.33 2.924(7) 127.2 1_455
O1 H1B F6 0.86 2.35 2.922(8) 124.3 4_466
O1 H1B F5 0.86 2.62 3.479(10) 175.6 4_466
N4 H4A O1 0.88 1.87 2.733(8) 165.4 5_676

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15068
_database_code_depnum_ccdc_archive 'CCDC 2014702'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: ...Due to SQUEEZE option in PLATON.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H31 Ir N5), 2(F6 P), H2 O,2 C6 H14'
_chemical_formula_sum            'C80 H92 F12 Ir2 N10 O P2'
_chemical_formula_weight         1883.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.648(5)
_cell_length_b                   16.487(7)
_cell_length_c                   19.704(9)
_cell_angle_alpha                91.865(7)
_cell_angle_beta                 100.706(7)
_cell_angle_gamma                93.332(7)
_cell_volume                     3708(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1002
_cell_measurement_theta_min      2.396
_cell_measurement_theta_max      25.141

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884
_exptl_absorpt_coefficient_mu    3.713
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 11055 reflections(SADABS);Rint 0.1662 before
correction and 0.0562 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28454
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14329
_reflns_number_gt                9143
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0510P)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         14329
_refine_ls_number_parameters     862
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 523 204 ' '
2 0.017 0.226 0.458 7 1 ' '
3 0.116 0.682 0.483 39 6 ' '
4 0.036 0.829 0.524 6 1 ' '
5 0.167 0.581 0.063 7 1 ' '
6 0.883 0.319 0.518 38 7 ' '
7 0.833 0.419 0.936 7 0 ' '
8 0.950 0.155 0.481 3 1 ' '
9 0.963 0.765 0.547 4 1 ' '
_platon_squeeze_details          
;

Disordered C6H14 was omitted using the SQUEEZE option of PLATON. The solvent
accessible voids are 641.3 ?3 with an estimated 221e/cell to be added. Four 
solvent C6H14 molecules/unit cell accounting for 200e were included in the 
formula, FWt, (000) and density calculations. PLATON Reference:
Spek, A.L. (1990), Acta Cryst. A46, C-34.  

;

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 0.54271(3) 0.71309(2) 0.076514(16) 0.02523(11) Uani 1 1 d . . .
N1 N 0.5702(6) 0.8113(5) 0.0209(3) 0.0345(19) Uani 1 1 d . . .
N2 N 0.4924(6) 0.6151(5) 0.1284(3) 0.0276(18) Uani 1 1 d . . .
N3 N 0.6869(6) 0.7433(4) 0.1622(4) 0.0306(18) Uani 1 1 d . . .
N4 N 0.6998(6) 0.7711(4) 0.2278(4) 0.0299(17) Uani 1 1 d D . .
H4B H 0.6429 0.7942 0.2426 0.036 Uiso 1 1 d RD . .
N5 N 0.6914(6) 0.6633(4) 0.0427(3) 0.0311(18) Uani 1 1 d . . .
C1 C 0.6441(8) 0.8771(5) 0.0432(5) 0.035(2) Uani 1 1 d D . .
H1 H 0.6893 0.8780 0.0886 0.042 Uiso 1 1 calc RD . .
C2 C 0.6566(9) 0.9418(6) 0.0040(5) 0.047(3) Uani 1 1 d D . .
H2 H 0.7136 0.9850 0.0206 0.057 Uiso 1 1 calc RD . .
C3 C 0.5842(10) 0.9444(6) -0.0617(6) 0.055(3) Uani 1 1 d . . .
H3 H 0.5886 0.9899 -0.0897 0.066 Uiso 1 1 calc R . .
C4 C 0.5070(9) 0.8783(6) -0.0835(5) 0.042(2) Uani 1 1 d . . .
H4 H 0.4589 0.8772 -0.1281 0.050 Uiso 1 1 calc R . .
C5 C 0.4980(8) 0.8129(5) -0.0413(4) 0.030(2) Uani 1 1 d . . .
C6 C 0.4181(7) 0.7415(6) -0.0615(4) 0.030(2) Uani 1 1 d . . .
C7 C 0.3354(8) 0.7306(6) -0.1235(4) 0.044(3) Uani 1 1 d . . .
H7 H 0.3313 0.7706 -0.1573 0.053 Uiso 1 1 calc R . .
C8 C 0.2603(9) 0.6617(7) -0.1352(5) 0.050(3) Uani 1 1 d . . .
H8 H 0.2055 0.6532 -0.1773 0.060 Uiso 1 1 calc R . .
C9 C 0.2659(8) 0.6050(6) -0.0845(5) 0.043(3) Uani 1 1 d . . .
H9 H 0.2125 0.5584 -0.0923 0.051 Uiso 1 1 calc R . .
C10 C 0.3459(7) 0.6134(6) -0.0231(5) 0.035(2) Uani 1 1 d . . .
H10 H 0.3484 0.5727 0.0101 0.042 Uiso 1 1 calc R . .
C11 C 0.4233(7) 0.6828(5) -0.0106(5) 0.031(2) Uani 1 1 d . . .
C12 C 0.5483(8) 0.5451(5) 0.1324(4) 0.027(2) Uani 1 1 d . . .
H12 H 0.6170 0.5417 0.1132 0.033 Uiso 1 1 calc R . .
C13 C 0.5067(9) 0.4774(5) 0.1644(4) 0.035(2) Uani 1 1 d . . .
H13 H 0.5460 0.4283 0.1673 0.042 Uiso 1 1 calc R . .
C14 C 0.4069(9) 0.4849(6) 0.1912(4) 0.039(3) Uani 1 1 d . . .
H14 H 0.3753 0.4396 0.2119 0.046 Uiso 1 1 calc R . .
C15 C 0.3529(9) 0.5551(6) 0.1888(4) 0.037(2) Uani 1 1 d . . .
H15 H 0.2860 0.5603 0.2094 0.045 Uiso 1 1 calc R . .
C16 C 0.3967(8) 0.6199(6) 0.1555(4) 0.033(2) Uani 1 1 d . . .
C17 C 0.3469(7) 0.6993(5) 0.1460(4) 0.026(2) Uani 1 1 d . . .
C18 C 0.2442(8) 0.7175(7) 0.1691(5) 0.042(3) Uani 1 1 d . . .
H18 H 0.2036 0.6778 0.1913 0.051 Uiso 1 1 calc R . .
C19 C 0.2025(9) 0.7948(7) 0.1591(5) 0.049(3) Uani 1 1 d . . .
H19 H 0.1334 0.8081 0.1749 0.058 Uiso 1 1 calc R . .
C20 C 0.2608(8) 0.8514(7) 0.1265(5) 0.047(3) Uani 1 1 d . . .
H20 H 0.2313 0.9036 0.1193 0.057 Uiso 1 1 calc R . .
C21 C 0.3622(8) 0.8333(6) 0.1039(5) 0.041(2) Uani 1 1 d . . .
H21 H 0.4021 0.8738 0.0822 0.049 Uiso 1 1 calc R . .
C22 C 0.4071(8) 0.7577(6) 0.1122(4) 0.035(2) Uani 1 1 d . . .
C23 C 0.7878(8) 0.7125(5) 0.1553(4) 0.029(2) Uani 1 1 d . . .
C24 C 0.8679(8) 0.7238(5) 0.2177(4) 0.033(2) Uani 1 1 d . . .
H24 H 0.9467 0.7091 0.2265 0.040 Uiso 1 1 calc R . .
C25 C 0.8107(8) 0.7599(6) 0.2633(4) 0.031(2) Uani 1 1 d . . .
C26 C 0.7958(8) 0.6743(5) 0.0895(4) 0.029(2) Uani 1 1 d . . .
C27 C 0.8971(9) 0.6451(6) 0.0747(5) 0.044(3) Uani 1 1 d . . .
H27 H 0.9678 0.6520 0.1078 0.053 Uiso 1 1 calc R . .
C28 C 0.8958(8) 0.6058(6) 0.0117(5) 0.037(2) Uani 1 1 d . . .
H28 H 0.9654 0.5861 0.0006 0.045 Uiso 1 1 calc R . .
C29 C 0.7908(8) 0.5954(6) -0.0352(5) 0.038(2) Uani 1 1 d . . .
H29 H 0.7872 0.5683 -0.0790 0.046 Uiso 1 1 calc R . .
C30 C 0.6930(8) 0.6249(5) -0.0174(4) 0.031(2) Uani 1 1 d . . .
H30 H 0.6216 0.6175 -0.0500 0.038 Uiso 1 1 calc R . .
C31 C 0.8510(8) 0.7860(6) 0.3386(5) 0.037(2) Uani 1 1 d . . .
C32 C 0.7503(9) 0.7865(6) 0.3779(5) 0.043(3) Uani 1 1 d . . .
H32A H 0.7804 0.8047 0.4261 0.065 Uiso 1 1 calc R . .
H32B H 0.7130 0.7315 0.3764 0.065 Uiso 1 1 calc R . .
H32C H 0.6927 0.8236 0.3566 0.065 Uiso 1 1 calc R . .
C33 C 0.9125(10) 0.8692(7) 0.3437(5) 0.067(4) Uani 1 1 d . . .
H33A H 0.9761 0.8689 0.3174 0.101 Uiso 1 1 calc R . .
H33B H 0.9448 0.8844 0.3923 0.101 Uiso 1 1 calc R . .
H33C H 0.8567 0.9087 0.3247 0.101 Uiso 1 1 calc R . .
C34 C 0.9361(9) 0.7239(8) 0.3712(5) 0.064(3) Uani 1 1 d . . .
H34A H 1.0075 0.7284 0.3516 0.097 Uiso 1 1 calc R . .
H34B H 0.8989 0.6688 0.3615 0.097 Uiso 1 1 calc R . .
H34C H 0.9561 0.7349 0.4214 0.097 Uiso 1 1 calc R . .
P1 P 0.5514(3) 0.98271(18) 0.26464(14) 0.0488(7) Uani 1 1 d . . .
F1 F 0.5304(6) 0.8896(4) 0.2826(3) 0.0683(19) Uani 1 1 d . . .
F2 F 0.5180(6) 1.0100(4) 0.3352(3) 0.0687(19) Uani 1 1 d . . .
F3 F 0.6851(5) 0.9816(4) 0.3025(3) 0.0705(19) Uani 1 1 d . . .
F4 F 0.5733(7) 1.0753(4) 0.2469(3) 0.079(2) Uani 1 1 d . . .
F5 F 0.5849(6) 0.9541(4) 0.1936(3) 0.078(2) Uani 1 1 d . . .
F6 F 0.4186(6) 0.9846(4) 0.2268(3) 0.0679(19) Uani 1 1 d . . .
Ir1A Ir 0.49997(3) 0.30766(2) 0.397576(16) 0.02222(10) Uani 1 1 d . . .
N1A N 0.6487(6) 0.2744(4) 0.3671(3) 0.0257(17) Uani 1 1 d . . .
N2A N 0.3478(6) 0.3476(4) 0.4203(3) 0.0202(15) Uani 1 1 d . . .
N3A N 0.4467(6) 0.1948(4) 0.4356(3) 0.0238(16) Uani 1 1 d . . .
N4A N 0.3638(6) 0.1352(4) 0.4126(3) 0.0261(16) Uani 1 1 d D . .
H4C H 0.3334 0.1266 0.3696 0.031 Uiso 1 1 d RD . .
N5A N 0.5933(6) 0.3095(4) 0.5045(3) 0.0259(16) Uani 1 1 d . . .
C1A C 0.6833(8) 0.1985(6) 0.3675(5) 0.035(2) Uani 1 1 d . . .
H1A H 0.6350 0.1561 0.3813 0.042 Uiso 1 1 calc R . .
C2A C 0.7884(8) 0.1796(6) 0.3482(5) 0.045(3) Uani 1 1 d . . .
H2A H 0.8116 0.1253 0.3493 0.054 Uiso 1 1 calc R . .
C3A C 0.8584(8) 0.2416(6) 0.3274(5) 0.044(3) Uani 1 1 d . . .
H3A H 0.9301 0.2302 0.3138 0.052 Uiso 1 1 calc R . .
C4A C 0.8235(7) 0.3177(6) 0.3268(5) 0.037(2) Uani 1 1 d . . .
H4A H 0.8717 0.3604 0.3134 0.044 Uiso 1 1 calc R . .
C5A C 0.7171(7) 0.3352(5) 0.3455(4) 0.029(2) Uani 1 1 d . . .
C6A C 0.6658(7) 0.4149(5) 0.3447(4) 0.026(2) Uani 1 1 d . . .
C7A C 0.7160(8) 0.4844(5) 0.3201(4) 0.033(2) Uani 1 1 d . . .
H7A H 0.7880 0.4826 0.3043 0.039 Uiso 1 1 calc R . .
C8A C 0.6599(8) 0.5549(6) 0.3193(4) 0.035(2) Uani 1 1 d . . .
H8A H 0.6923 0.6018 0.3011 0.042 Uiso 1 1 calc R . .
C9A C 0.5573(8) 0.5594(5) 0.3443(4) 0.030(2) Uani 1 1 d . . .
H9A H 0.5210 0.6095 0.3447 0.036 Uiso 1 1 calc R . .
C10A C 0.5067(8) 0.4898(5) 0.3689(4) 0.031(2) Uani 1 1 d . . .
H10A H 0.4350 0.4924 0.3851 0.037 Uiso 1 1 calc R . .
C11A C 0.5614(7) 0.4166(5) 0.3697(4) 0.025(2) Uani 1 1 d . . .
C12A C 0.3329(7) 0.3772(5) 0.4811(4) 0.027(2) Uani 1 1 d . . .
H12A H 0.3983 0.3819 0.5181 0.032 Uiso 1 1 calc R . .
C13A C 0.2280(8) 0.4012(6) 0.4931(5) 0.037(2) Uani 1 1 d . . .
H13A H 0.2209 0.4238 0.5369 0.044 Uiso 1 1 calc R . .
C14A C 0.1331(8) 0.3916(6) 0.4399(5) 0.040(2) Uani 1 1 d . . .
H14A H 0.0585 0.4064 0.4472 0.047 Uiso 1 1 calc R . .
C15A C 0.1452(8) 0.3611(6) 0.3768(4) 0.035(2) Uani 1 1 d . . .
H15A H 0.0795 0.3547 0.3400 0.042 Uiso 1 1 calc R . .
C16A C 0.2545(7) 0.3395(5) 0.3667(4) 0.0251(19) Uani 1 1 d . . .
C17A C 0.2814(7) 0.3108(5) 0.3016(4) 0.027(2) Uani 1 1 d . . .
C18A C 0.1993(7) 0.3001(5) 0.2398(4) 0.031(2) Uani 1 1 d . . .
H18A H 0.1197 0.3103 0.2394 0.037 Uiso 1 1 calc R . .
C19A C 0.2330(8) 0.2751(5) 0.1800(4) 0.035(2) Uani 1 1 d . . .
H19A H 0.1770 0.2681 0.1382 0.042 Uiso 1 1 calc R . .
C20A C 0.3479(8) 0.2602(6) 0.1804(4) 0.035(2) Uani 1 1 d . . .
H20A H 0.3710 0.2435 0.1386 0.042 Uiso 1 1 calc R . .
C21A C 0.4315(8) 0.2693(6) 0.2417(4) 0.035(2) Uani 1 1 d . . .
H21A H 0.5106 0.2591 0.2407 0.042 Uiso 1 1 calc R . .
C22A C 0.4008(7) 0.2929(5) 0.3036(4) 0.025(2) Uani 1 1 d . . .
C23A C 0.4804(8) 0.1856(5) 0.5043(4) 0.027(2) Uani 1 1 d . . .
C24A C 0.4192(7) 0.1166(6) 0.5234(5) 0.033(2) Uani 1 1 d . . .
H24A H 0.4268 0.0950 0.5679 0.039 Uiso 1 1 calc R . .
C25A C 0.3461(7) 0.0872(5) 0.4635(4) 0.0255(19) Uani 1 1 d . . .
C26A C 0.5667(7) 0.2459(5) 0.5412(4) 0.0236(19) Uani 1 1 d . . .
C27A C 0.6192(8) 0.2414(6) 0.6110(4) 0.033(2) Uani 1 1 d . . .
H27A H 0.5997 0.1973 0.6375 0.039 Uiso 1 1 calc R . .
C28A C 0.7004(8) 0.3035(6) 0.6397(5) 0.037(2) Uani 1 1 d . . .
H28A H 0.7370 0.3022 0.6869 0.044 Uiso 1 1 calc R . .
C29A C 0.7287(8) 0.3665(6) 0.6013(5) 0.036(2) Uani 1 1 d . . .
H29A H 0.7858 0.4083 0.6211 0.043 Uiso 1 1 calc R . .
C30A C 0.6723(7) 0.3682(5) 0.5328(4) 0.027(2) Uani 1 1 d . . .
H30A H 0.6906 0.4120 0.5057 0.032 Uiso 1 1 calc R . .
C31A C 0.2482(8) 0.0204(6) 0.4516(5) 0.036(2) Uani 1 1 d . . .
C32A C 0.1292(8) 0.0577(6) 0.4297(7) 0.062(3) Uani 1 1 d . . .
H32D H 0.0664 0.0143 0.4219 0.093 Uiso 1 1 calc R . .
H32E H 0.1290 0.0866 0.3870 0.093 Uiso 1 1 calc R . .
H32F H 0.1166 0.0959 0.4664 0.093 Uiso 1 1 calc R . .
C33A C 0.2682(9) -0.0402(6) 0.3951(5) 0.047(3) Uani 1 1 d . . .
H33D H 0.3466 -0.0602 0.4077 0.071 Uiso 1 1 calc R . .
H33E H 0.2614 -0.0132 0.3511 0.071 Uiso 1 1 calc R . .
H33F H 0.2094 -0.0860 0.3905 0.071 Uiso 1 1 calc R . .
C34A C 0.2501(11) -0.0241(8) 0.5178(6) 0.084(5) Uani 1 1 d . . .
H34D H 0.3201 -0.0552 0.5271 0.126 Uiso 1 1 calc R . .
H34E H 0.1800 -0.0613 0.5130 0.126 Uiso 1 1 calc R . .
H34F H 0.2513 0.0154 0.5563 0.126 Uiso 1 1 calc R . .
P1A P 0.0276(2) 0.51074(16) 0.23793(13) 0.0327(5) Uani 1 1 d . . .
F1A F 0.0025(4) 0.5140(3) 0.3151(3) 0.0455(14) Uani 1 1 d . . .
F2A F 0.1573(4) 0.4853(3) 0.2672(3) 0.0403(13) Uani 1 1 d . . .
F3A F 0.0730(4) 0.6046(3) 0.2475(3) 0.0462(14) Uani 1 1 d . . .
F4A F 0.0553(5) 0.5078(4) 0.1616(3) 0.0516(15) Uani 1 1 d . . .
F5A F -0.1017(4) 0.5364(3) 0.2091(3) 0.0423(14) Uani 1 1 d . . .
F6A F -0.0182(4) 0.4173(3) 0.2296(3) 0.0456(14) Uani 1 1 d . . .
O1 O 0.2710(6) 0.1024(4) 0.2717(3) 0.0529(19) Uani 1 1 d D . .
H1B H 0.2952 0.0682 0.2436 0.063 Uiso 1 1 d RD . .
H2B H 0.2626 0.1481 0.2518 0.063 Uiso 1 1 d RD . .


_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 C22 2.011(10) . ?
Ir1 C11 2.026(9) . ?
Ir1 N1 2.027(7) . ?
Ir1 N2 2.054(7) . ?
Ir1 N5 2.162(7) . ?
Ir1 N3 2.171(7) . ?
N1 C1 1.353(11) . ?
N1 C5 1.354(11) . ?
N2 C16 1.328(11) . ?
N2 C12 1.356(11) . ?
N3 C23 1.335(11) . ?
N3 N4 1.336(9) . ?
N4 C25 1.376(10) . ?
N4 H4B 0.8741 . ?
N5 C30 1.330(10) . ?
N5 C26 1.382(10) . ?
C1 C2 1.354(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.455(12) . ?
C6 C7 1.408(11) . ?
C6 C11 1.412(12) . ?
C7 C8 1.379(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(12) . ?
C10 H10 0.9500 . ?
C12 C13 1.405(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.347(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.465(13) . ?
C17 C18 1.402(12) . ?
C17 C22 1.414(11) . ?
C18 C19 1.398(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(13) . ?
C21 H21 0.9500 . ?
C23 C24 1.398(11) . ?
C23 C26 1.444(11) . ?
C24 C25 1.356(12) . ?
C24 H24 0.9500 . ?
C25 C31 1.511(11) . ?
C26 C27 1.376(12) . ?
C27 C28 1.379(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.502(13) . ?
C31 C32 1.521(12) . ?
C31 C34 1.540(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
P1 F2 1.571(6) . ?
P1 F5 1.586(7) . ?
P1 F6 1.590(7) . ?
P1 F4 1.594(7) . ?
P1 F3 1.598(7) . ?
P1 F1 1.601(6) . ?
Ir1A C22A 1.992(9) . ?
Ir1A C11A 2.025(8) . ?
Ir1A N1A 2.035(7) . ?
Ir1A N2A 2.046(7) . ?
Ir1A N3A 2.129(6) . ?
Ir1A N5A 2.183(7) . ?
N1A C1A 1.338(11) . ?
N1A C5A 1.371(10) . ?
N2A C12A 1.324(10) . ?
N2A C16A 1.364(10) . ?
N3A N4A 1.342(9) . ?
N3A C23A 1.353(10) . ?
N4A C25A 1.337(10) . ?
N4A H4C 0.8595 . ?
N5A C30A 1.328(10) . ?
N5A C26A 1.346(10) . ?
C1A C2A 1.396(12) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.391(13) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.340(13) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.399(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.475(12) . ?
C6A C11A 1.396(11) . ?
C6A C7A 1.397(11) . ?
C7A C8A 1.365(12) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.380(12) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.402(11) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.395(12) . ?
C10A H10A 0.9500 . ?
C12A C13A 1.365(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.372(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.360(12) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(11) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.447(11) . ?
C17A C18A 1.402(11) . ?
C17A C22A 1.432(11) . ?
C18A C19A 1.367(12) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.374(12) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.401(11) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.384(11) . ?
C21A H21A 0.9500 . ?
C23A C24A 1.406(11) . ?
C23A C26A 1.447(11) . ?
C24A C25A 1.375(11) . ?
C24A H24A 0.9500 . ?
C25A C31A 1.519(11) . ?
C26A C27A 1.403(11) . ?
C27A C28A 1.383(12) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.366(12) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.389(11) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C34A 1.516(13) . ?
C31A C33A 1.530(13) . ?
C31A C32A 1.542(13) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
P1A F6A 1.593(6) . ?
P1A F5A 1.594(5) . ?
P1A F4A 1.596(6) . ?
P1A F2A 1.599(5) . ?
P1A F3A 1.600(6) . ?
P1A F1A 1.600(6) . ?
O1 H1B 0.8711 . ?
O1 H2B 0.8637 . ?

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
C22 Ir1 C11 84.8(3) . . ?
C22 Ir1 N1 94.6(3) . . ?
C11 Ir1 N1 80.8(3) . . ?
C22 Ir1 N2 79.9(3) . . ?
C11 Ir1 N2 93.8(3) . . ?
N1 Ir1 N2 172.6(3) . . ?
C22 Ir1 N5 177.4(3) . . ?
C11 Ir1 N5 97.2(3) . . ?
N1 Ir1 N5 87.3(3) . . ?
N2 Ir1 N5 98.3(3) . . ?
C22 Ir1 N3 101.9(3) . . ?
C11 Ir1 N3 173.0(3) . . ?
N1 Ir1 N3 96.6(3) . . ?
N2 Ir1 N3 89.4(3) . . ?
N5 Ir1 N3 76.1(3) . . ?
C1 N1 C5 118.5(8) . . ?
C1 N1 Ir1 126.1(6) . . ?
C5 N1 Ir1 115.1(6) . . ?
C16 N2 C12 119.3(8) . . ?
C16 N2 Ir1 117.6(6) . . ?
C12 N2 Ir1 122.9(6) . . ?
C23 N3 N4 106.7(7) . . ?
C23 N3 Ir1 114.7(5) . . ?
N4 N3 Ir1 136.9(6) . . ?
N3 N4 C25 110.7(7) . . ?
N3 N4 H4B 120.7 . . ?
C25 N4 H4B 128.5 . . ?
C30 N5 C26 117.5(8) . . ?
C30 N5 Ir1 127.4(6) . . ?
C26 N5 Ir1 115.1(5) . . ?
N1 C1 C2 123.3(9) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.2(9) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 121.3(9) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 120.3(8) . . ?
N1 C5 C6 116.0(8) . . ?
C4 C5 C6 123.7(8) . . ?
C7 C6 C11 120.3(8) . . ?
C7 C6 C5 125.5(8) . . ?
C11 C6 C5 114.1(7) . . ?
C8 C7 C6 119.9(9) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.0(9) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 122.8(9) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 118.9(9) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C6 119.0(8) . . ?
C10 C11 Ir1 127.1(7) . . ?
C6 C11 Ir1 113.9(6) . . ?
N2 C12 C13 121.3(8) . . ?
N2 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 117.3(9) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C15 C14 C13 121.4(9) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 118.9(10) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 121.7(10) . . ?
N2 C16 C17 112.2(8) . . ?
C15 C16 C17 126.1(9) . . ?
C18 C17 C22 120.8(9) . . ?
C18 C17 C16 122.1(8) . . ?
C22 C17 C16 117.1(8) . . ?
C19 C18 C17 119.0(9) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.2(10) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.6(10) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 121.7(9) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 117.7(9) . . ?
C21 C22 Ir1 129.3(7) . . ?
C17 C22 Ir1 112.8(7) . . ?
N3 C23 C24 109.6(8) . . ?
N3 C23 C26 118.2(8) . . ?
C24 C23 C26 132.2(9) . . ?
C25 C24 C23 106.4(8) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
C24 C25 N4 106.5(7) . . ?
C24 C25 C31 130.9(8) . . ?
N4 C25 C31 122.6(8) . . ?
C27 C26 N5 121.0(8) . . ?
C27 C26 C23 123.6(8) . . ?
N5 C26 C23 115.2(8) . . ?
C26 C27 C28 119.9(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 118.8(9) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 118.7(9) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N5 C30 C29 124.0(9) . . ?
N5 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
C33 C31 C25 109.2(8) . . ?
C33 C31 C32 109.8(8) . . ?
C25 C31 C32 112.4(7) . . ?
C33 C31 C34 110.1(9) . . ?
C25 C31 C34 107.3(8) . . ?
C32 C31 C34 107.9(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F2 P1 F5 179.4(4) . . ?
F2 P1 F6 90.5(4) . . ?
F5 P1 F6 89.4(4) . . ?
F2 P1 F4 90.6(4) . . ?
F5 P1 F4 90.0(4) . . ?
F6 P1 F4 89.5(4) . . ?
F2 P1 F3 89.5(4) . . ?
F5 P1 F3 90.5(4) . . ?
F6 P1 F3 179.5(4) . . ?
F4 P1 F3 90.0(4) . . ?
F2 P1 F1 89.6(4) . . ?
F5 P1 F1 89.8(4) . . ?
F6 P1 F1 90.9(4) . . ?
F4 P1 F1 179.6(4) . . ?
F3 P1 F1 89.6(4) . . ?
C22A Ir1A C11A 88.4(3) . . ?
C22A Ir1A N1A 94.8(3) . . ?
C11A Ir1A N1A 80.1(3) . . ?
C22A Ir1A N2A 81.4(3) . . ?
C11A Ir1A N2A 96.0(3) . . ?
N1A Ir1A N2A 174.6(3) . . ?
C22A Ir1A N3A 96.9(3) . . ?
C11A Ir1A N3A 174.7(3) . . ?
N1A Ir1A N3A 98.9(3) . . ?
N2A Ir1A N3A 85.4(2) . . ?
C22A Ir1A N5A 171.9(3) . . ?
C11A Ir1A N5A 99.5(3) . . ?
N1A Ir1A N5A 88.5(3) . . ?
N2A Ir1A N5A 95.7(2) . . ?
N3A Ir1A N5A 75.2(3) . . ?
C1A N1A C5A 119.0(7) . . ?
C1A N1A Ir1A 124.4(6) . . ?
C5A N1A Ir1A 116.6(6) . . ?
C12A N2A C16A 119.2(7) . . ?
C12A N2A Ir1A 126.1(6) . . ?
C16A N2A Ir1A 114.6(5) . . ?
N4A N3A C23A 106.4(6) . . ?
N4A N3A Ir1A 135.1(5) . . ?
C23A N3A Ir1A 116.3(5) . . ?
C25A N4A N3A 111.2(7) . . ?
C25A N4A H4C 125.4 . . ?
N3A N4A H4C 123.0 . . ?
C30A N5A C26A 120.9(7) . . ?
C30A N5A Ir1A 123.5(6) . . ?
C26A N5A Ir1A 115.6(5) . . ?
N1A C1A C2A 122.0(9) . . ?
N1A C1A H1A 119.0 . . ?
C2A C1A H1A 119.0 . . ?
C3A C2A C1A 118.8(9) . . ?
C3A C2A H2A 120.6 . . ?
C1A C2A H2A 120.6 . . ?
C4A C3A C2A 119.2(9) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 121.1(9) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
N1A C5A C4A 119.9(8) . . ?
N1A C5A C6A 113.1(7) . . ?
C4A C5A C6A 127.0(8) . . ?
C11A C6A C7A 121.5(8) . . ?
C11A C6A C5A 115.4(7) . . ?
C7A C6A C5A 123.2(8) . . ?
C8A C7A C6A 119.0(9) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A H7A 120.5 . . ?
C7A C8A C9A 121.3(8) . . ?
C7A C8A H8A 119.3 . . ?
C9A C8A H8A 119.3 . . ?
C8A C9A C10A 119.8(9) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C11A C10A C9A 120.1(8) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C10A C11A C6A 118.3(8) . . ?
C10A C11A Ir1A 126.9(6) . . ?
C6A C11A Ir1A 114.7(6) . . ?
N2A C12A C13A 123.1(8) . . ?
N2A C12A H12A 118.4 . . ?
C13A C12A H12A 118.4 . . ?
C12A C13A C14A 118.1(8) . . ?
C12A C13A H13A 121.0 . . ?
C14A C13A H13A 121.0 . . ?
C15A C14A C13A 120.3(9) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 119.4(8) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
N2A C16A C15A 119.8(7) . . ?
N2A C16A C17A 114.9(7) . . ?
C15A C16A C17A 125.3(8) . . ?
C18A C17A C22A 120.4(8) . . ?
C18A C17A C16A 124.2(8) . . ?
C22A C17A C16A 115.4(7) . . ?
C19A C18A C17A 120.4(8) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C18A C19A C20A 120.0(8) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C21A 120.8(8) . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A H20A 119.6 . . ?
C22A C21A C20A 121.1(9) . . ?
C22A C21A H21A 119.4 . . ?
C20A C21A H21A 119.4 . . ?
C21A C22A C17A 117.2(8) . . ?
C21A C22A Ir1A 129.3(7) . . ?
C17A C22A Ir1A 113.5(6) . . ?
N3A C23A C24A 109.2(7) . . ?
N3A C23A C26A 116.4(7) . . ?
C24A C23A C26A 134.4(8) . . ?
C25A C24A C23A 105.1(8) . . ?
C25A C24A H24A 127.4 . . ?
C23A C24A H24A 127.4 . . ?
N4A C25A C24A 108.1(7) . . ?
N4A C25A C31A 120.8(8) . . ?
C24A C25A C31A 130.7(8) . . ?
N5A C26A C27A 120.7(8) . . ?
N5A C26A C23A 115.5(7) . . ?
C27A C26A C23A 123.8(8) . . ?
C28A C27A C26A 117.5(8) . . ?
C28A C27A H27A 121.2 . . ?
C26A C27A H27A 121.2 . . ?
C29A C28A C27A 121.1(8) . . ?
C29A C28A H28A 119.5 . . ?
C27A C28A H28A 119.5 . . ?
C28A C29A C30A 118.6(8) . . ?
C28A C29A H29A 120.7 . . ?
C30A C29A H29A 120.7 . . ?
N5A C30A C29A 121.1(8) . . ?
N5A C30A H30A 119.4 . . ?
C29A C30A H30A 119.4 . . ?
C34A C31A C25A 108.9(8) . . ?
C34A C31A C33A 108.6(9) . . ?
C25A C31A C33A 109.4(7) . . ?
C34A C31A C32A 110.1(9) . . ?
C25A C31A C32A 109.8(8) . . ?
C33A C31A C32A 110.0(8) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
F6A P1A F5A 90.1(3) . . ?
F6A P1A F4A 90.8(3) . . ?
F5A P1A F4A 90.7(3) . . ?
F6A P1A F2A 90.1(3) . . ?
F5A P1A F2A 179.7(4) . . ?
F4A P1A F2A 89.5(3) . . ?
F6A P1A F3A 179.1(3) . . ?
F5A P1A F3A 89.8(3) . . ?
F4A P1A F3A 90.1(3) . . ?
F2A P1A F3A 90.0(3) . . ?
F6A P1A F1A 89.6(3) . . ?
F5A P1A F1A 90.3(3) . . ?
F4A P1A F1A 178.9(3) . . ?
F2A P1A F1A 89.4(3) . . ?
F3A P1A F1A 89.5(3) . . ?
H1B O1 H2B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ir1 N1 C1 92.1(8) . . . . ?
C11 Ir1 N1 C1 176.1(8) . . . . ?
N5 Ir1 N1 C1 -86.1(8) . . . . ?
N3 Ir1 N1 C1 -10.5(8) . . . . ?
C22 Ir1 N1 C5 -80.7(7) . . . . ?
C11 Ir1 N1 C5 3.3(6) . . . . ?
N5 Ir1 N1 C5 101.0(6) . . . . ?
N3 Ir1 N1 C5 176.7(6) . . . . ?
C22 Ir1 N2 C16 4.8(6) . . . . ?
C11 Ir1 N2 C16 -79.2(6) . . . . ?
N5 Ir1 N2 C16 -177.1(6) . . . . ?
N3 Ir1 N2 C16 107.0(6) . . . . ?
C22 Ir1 N2 C12 -179.1(7) . . . . ?
C11 Ir1 N2 C12 96.9(6) . . . . ?
N5 Ir1 N2 C12 -1.0(6) . . . . ?
N3 Ir1 N2 C12 -76.8(6) . . . . ?
C22 Ir1 N3 C23 173.1(6) . . . . ?
N1 Ir1 N3 C23 -90.8(6) . . . . ?
N2 Ir1 N3 C23 93.6(6) . . . . ?
N5 Ir1 N3 C23 -5.2(6) . . . . ?
C22 Ir1 N3 N4 10.3(9) . . . . ?
N1 Ir1 N3 N4 106.4(8) . . . . ?
N2 Ir1 N3 N4 -69.2(8) . . . . ?
N5 Ir1 N3 N4 -168.0(9) . . . . ?
C23 N3 N4 C25 1.4(9) . . . . ?
Ir1 N3 N4 C25 165.1(7) . . . . ?
C11 Ir1 N5 C30 -0.9(7) . . . . ?
N1 Ir1 N5 C30 -81.2(7) . . . . ?
N2 Ir1 N5 C30 94.0(7) . . . . ?
N3 Ir1 N5 C30 -178.7(7) . . . . ?
C11 Ir1 N5 C26 178.2(6) . . . . ?
N1 Ir1 N5 C26 97.9(6) . . . . ?
N2 Ir1 N5 C26 -86.8(6) . . . . ?
N3 Ir1 N5 C26 0.4(6) . . . . ?
C5 N1 C1 C2 -5.8(14) . . . . ?
Ir1 N1 C1 C2 -178.5(8) . . . . ?
N1 C1 C2 C3 4.5(16) . . . . ?
C1 C2 C3 C4 -2.6(16) . . . . ?
C2 C3 C4 C5 2.2(15) . . . . ?
C1 N1 C5 C4 5.3(13) . . . . ?
Ir1 N1 C5 C4 178.7(7) . . . . ?
C1 N1 C5 C6 -178.2(8) . . . . ?
Ir1 N1 C5 C6 -4.8(10) . . . . ?
C3 C4 C5 N1 -3.7(15) . . . . ?
C3 C4 C5 C6 -179.9(9) . . . . ?
N1 C5 C6 C7 179.6(9) . . . . ?
C4 C5 C6 C7 -4.0(15) . . . . ?
N1 C5 C6 C11 3.8(12) . . . . ?
C4 C5 C6 C11 -179.8(9) . . . . ?
C11 C6 C7 C8 -1.1(15) . . . . ?
C5 C6 C7 C8 -176.6(9) . . . . ?
C6 C7 C8 C9 1.5(16) . . . . ?
C7 C8 C9 C10 -1.7(16) . . . . ?
C8 C9 C10 C11 1.4(15) . . . . ?
C9 C10 C11 C6 -0.9(13) . . . . ?
C9 C10 C11 Ir1 176.6(7) . . . . ?
C7 C6 C11 C10 0.8(13) . . . . ?
C5 C6 C11 C10 176.7(8) . . . . ?
C7 C6 C11 Ir1 -177.0(7) . . . . ?
C5 C6 C11 Ir1 -1.1(10) . . . . ?
C22 Ir1 C11 C10 -83.2(8) . . . . ?
N1 Ir1 C11 C10 -178.7(8) . . . . ?
N2 Ir1 C11 C10 -3.7(8) . . . . ?
N5 Ir1 C11 C10 95.3(8) . . . . ?
C22 Ir1 C11 C6 94.4(7) . . . . ?
N1 Ir1 C11 C6 -1.1(6) . . . . ?
N2 Ir1 C11 C6 173.9(6) . . . . ?
N5 Ir1 C11 C6 -87.2(7) . . . . ?
C16 N2 C12 C13 0.4(11) . . . . ?
Ir1 N2 C12 C13 -175.7(6) . . . . ?
N2 C12 C13 C14 0.2(12) . . . . ?
C12 C13 C14 C15 -1.9(13) . . . . ?
C13 C14 C15 C16 2.9(13) . . . . ?
C12 N2 C16 C15 0.7(11) . . . . ?
Ir1 N2 C16 C15 177.0(6) . . . . ?
C12 N2 C16 C17 -179.4(7) . . . . ?
Ir1 N2 C16 C17 -3.1(9) . . . . ?
C14 C15 C16 N2 -2.4(13) . . . . ?
C14 C15 C16 C17 177.8(8) . . . . ?
N2 C16 C17 C18 178.5(7) . . . . ?
C15 C16 C17 C18 -1.6(13) . . . . ?
N2 C16 C17 C22 -1.5(10) . . . . ?
C15 C16 C17 C22 178.4(8) . . . . ?
C22 C17 C18 C19 -0.8(13) . . . . ?
C16 C17 C18 C19 179.2(8) . . . . ?
C17 C18 C19 C20 0.6(14) . . . . ?
C18 C19 C20 C21 -0.8(15) . . . . ?
C19 C20 C21 C22 1.2(16) . . . . ?
C20 C21 C22 C17 -1.3(14) . . . . ?
C20 C21 C22 Ir1 173.6(7) . . . . ?
C18 C17 C22 C21 1.1(12) . . . . ?
C16 C17 C22 C21 -178.9(8) . . . . ?
C18 C17 C22 Ir1 -174.7(6) . . . . ?
C16 C17 C22 Ir1 5.4(9) . . . . ?
C11 Ir1 C22 C21 -85.5(9) . . . . ?
N1 Ir1 C22 C21 -5.3(9) . . . . ?
N2 Ir1 C22 C21 179.7(9) . . . . ?
N3 Ir1 C22 C21 92.5(8) . . . . ?
C11 Ir1 C22 C17 89.6(6) . . . . ?
N1 Ir1 C22 C17 169.9(6) . . . . ?
N2 Ir1 C22 C17 -5.2(5) . . . . ?
N3 Ir1 C22 C17 -92.4(6) . . . . ?
N4 N3 C23 C24 -2.1(9) . . . . ?
Ir1 N3 C23 C24 -170.0(6) . . . . ?
N4 N3 C23 C26 177.0(7) . . . . ?
Ir1 N3 C23 C26 9.2(10) . . . . ?
N3 C23 C24 C25 2.1(10) . . . . ?
C26 C23 C24 C25 -176.9(9) . . . . ?
C23 C24 C25 N4 -1.2(10) . . . . ?
C23 C24 C25 C31 179.1(9) . . . . ?
N3 N4 C25 C24 -0.1(10) . . . . ?
N3 N4 C25 C31 179.6(8) . . . . ?
C30 N5 C26 C27 -1.2(12) . . . . ?
Ir1 N5 C26 C27 179.5(7) . . . . ?
C30 N5 C26 C23 -176.8(7) . . . . ?
Ir1 N5 C26 C23 4.0(9) . . . . ?
N3 C23 C26 C27 175.7(9) . . . . ?
C24 C23 C26 C27 -5.4(15) . . . . ?
N3 C23 C26 N5 -8.9(11) . . . . ?
C24 C23 C26 N5 170.1(9) . . . . ?
N5 C26 C27 C28 1.5(14) . . . . ?
C23 C26 C27 C28 176.7(8) . . . . ?
C26 C27 C28 C29 -1.0(14) . . . . ?
C27 C28 C29 C30 0.3(14) . . . . ?
C26 N5 C30 C29 0.5(13) . . . . ?
Ir1 N5 C30 C29 179.6(7) . . . . ?
C28 C29 C30 N5 -0.1(14) . . . . ?
C24 C25 C31 C33 84.9(12) . . . . ?
N4 C25 C31 C33 -94.7(11) . . . . ?
C24 C25 C31 C32 -152.9(10) . . . . ?
N4 C25 C31 C32 27.4(12) . . . . ?
C24 C25 C31 C34 -34.5(14) . . . . ?
N4 C25 C31 C34 145.9(9) . . . . ?
C22A Ir1A N1A C1A -91.7(7) . . . . ?
C11A Ir1A N1A C1A -179.2(7) . . . . ?
N3A Ir1A N1A C1A 6.1(7) . . . . ?
N5A Ir1A N1A C1A 80.9(7) . . . . ?
C22A Ir1A N1A C5A 89.0(6) . . . . ?
C11A Ir1A N1A C5A 1.5(6) . . . . ?
N3A Ir1A N1A C5A -173.3(6) . . . . ?
N5A Ir1A N1A C5A -98.5(6) . . . . ?
C22A Ir1A N2A C12A -176.9(7) . . . . ?
C11A Ir1A N2A C12A -89.5(7) . . . . ?
N3A Ir1A N2A C12A 85.4(7) . . . . ?
N5A Ir1A N2A C12A 10.7(7) . . . . ?
C22A Ir1A N2A C16A 5.1(6) . . . . ?
C11A Ir1A N2A C16A 92.5(6) . . . . ?
N3A Ir1A N2A C16A -92.6(6) . . . . ?
N5A Ir1A N2A C16A -167.3(6) . . . . ?
C22A Ir1A N3A N4A -8.7(8) . . . . ?
N1A Ir1A N3A N4A -104.7(7) . . . . ?
N2A Ir1A N3A N4A 72.0(7) . . . . ?
N5A Ir1A N3A N4A 169.2(8) . . . . ?
C22A Ir1A N3A C23A -169.2(6) . . . . ?
N1A Ir1A N3A C23A 94.8(6) . . . . ?
N2A Ir1A N3A C23A -88.5(6) . . . . ?
N5A Ir1A N3A C23A 8.7(6) . . . . ?
C23A N3A N4A C25A -1.8(9) . . . . ?
Ir1A N3A N4A C25A -163.6(6) . . . . ?
C11A Ir1A N5A C30A -4.5(7) . . . . ?
N1A Ir1A N5A C30A 75.2(7) . . . . ?
N2A Ir1A N5A C30A -101.5(7) . . . . ?
N3A Ir1A N5A C30A 174.8(7) . . . . ?
C11A Ir1A N5A C26A 176.1(6) . . . . ?
N1A Ir1A N5A C26A -104.2(6) . . . . ?
N2A Ir1A N5A C26A 79.0(6) . . . . ?
N3A Ir1A N5A C26A -4.6(6) . . . . ?
C5A N1A C1A C2A 1.6(13) . . . . ?
Ir1A N1A C1A C2A -177.7(7) . . . . ?
N1A C1A C2A C3A -0.6(15) . . . . ?
C1A C2A C3A C4A 0.3(15) . . . . ?
C2A C3A C4A C5A -1.1(15) . . . . ?
C1A N1A C5A C4A -2.4(12) . . . . ?
Ir1A N1A C5A C4A 177.0(6) . . . . ?
C1A N1A C5A C6A 177.4(7) . . . . ?
Ir1A N1A C5A C6A -3.2(9) . . . . ?
C3A C4A C5A N1A 2.2(13) . . . . ?
C3A C4A C5A C6A -177.6(9) . . . . ?
N1A C5A C6A C11A 3.7(10) . . . . ?
C4A C5A C6A C11A -176.5(8) . . . . ?
N1A C5A C6A C7A -175.5(7) . . . . ?
C4A C5A C6A C7A 4.3(14) . . . . ?
C11A C6A C7A C8A -1.4(12) . . . . ?
C5A C6A C7A C8A 177.7(8) . . . . ?
C6A C7A C8A C9A 2.2(13) . . . . ?
C7A C8A C9A C10A -2.2(13) . . . . ?
C8A C9A C10A C11A 1.5(12) . . . . ?
C9A C10A C11A C6A -0.8(12) . . . . ?
C9A C10A C11A Ir1A -176.2(6) . . . . ?
C7A C6A C11A C10A 0.8(12) . . . . ?
C5A C6A C11A C10A -178.5(7) . . . . ?
C7A C6A C11A Ir1A 176.7(6) . . . . ?
C5A C6A C11A Ir1A -2.6(9) . . . . ?
C22A Ir1A C11A C10A 81.0(7) . . . . ?
N1A Ir1A C11A C10A 176.2(8) . . . . ?
N2A Ir1A C11A C10A -0.2(7) . . . . ?
N5A Ir1A C11A C10A -97.0(7) . . . . ?
C22A Ir1A C11A C6A -94.5(6) . . . . ?
N1A Ir1A C11A C6A 0.7(6) . . . . ?
N2A Ir1A C11A C6A -175.7(6) . . . . ?
N5A Ir1A C11A C6A 87.5(6) . . . . ?
C16A N2A C12A C13A -0.7(12) . . . . ?
Ir1A N2A C12A C13A -178.6(6) . . . . ?
N2A C12A C13A C14A 2.1(13) . . . . ?
C12A C13A C14A C15A -1.8(14) . . . . ?
C13A C14A C15A C16A 0.2(14) . . . . ?
C12A N2A C16A C15A -1.0(12) . . . . ?
Ir1A N2A C16A C15A 177.1(6) . . . . ?
C12A N2A C16A C17A 176.8(7) . . . . ?
Ir1A N2A C16A C17A -5.1(9) . . . . ?
C14A C15A C16A N2A 1.2(13) . . . . ?
C14A C15A C16A C17A -176.3(8) . . . . ?
N2A C16A C17A C18A -178.4(8) . . . . ?
C15A C16A C17A C18A -0.7(14) . . . . ?
N2A C16A C17A C22A 1.7(11) . . . . ?
C15A C16A C17A C22A 179.4(8) . . . . ?
C22A C17A C18A C19A -2.2(13) . . . . ?
C16A C17A C18A C19A 177.9(8) . . . . ?
C17A C18A C19A C20A 0.1(13) . . . . ?
C18A C19A C20A C21A 0.8(14) . . . . ?
C19A C20A C21A C22A 0.5(14) . . . . ?
C20A C21A C22A C17A -2.5(13) . . . . ?
C20A C21A C22A Ir1A 178.3(7) . . . . ?
C18A C17A C22A C21A 3.4(12) . . . . ?
C16A C17A C22A C21A -176.7(7) . . . . ?
C18A C17A C22A Ir1A -177.4(6) . . . . ?
C16A C17A C22A Ir1A 2.5(9) . . . . ?
C11A Ir1A C22A C21A 78.9(8) . . . . ?
N1A Ir1A C22A C21A -1.0(8) . . . . ?
N2A Ir1A C22A C21A 175.2(8) . . . . ?
N3A Ir1A C22A C21A -100.6(8) . . . . ?
C11A Ir1A C22A C17A -100.3(6) . . . . ?
N1A Ir1A C22A C17A 179.8(6) . . . . ?
N2A Ir1A C22A C17A -4.0(6) . . . . ?
N3A Ir1A C22A C17A 80.2(6) . . . . ?
N4A N3A C23A C24A 2.1(9) . . . . ?
Ir1A N3A C23A C24A 167.9(6) . . . . ?
N4A N3A C23A C26A -177.4(7) . . . . ?
Ir1A N3A C23A C26A -11.6(10) . . . . ?
N3A C23A C24A C25A -1.6(10) . . . . ?
C26A C23A C24A C25A 177.8(9) . . . . ?
N3A N4A C25A C24A 0.8(10) . . . . ?
N3A N4A C25A C31A 174.0(7) . . . . ?
C23A C24A C25A N4A 0.5(10) . . . . ?
C23A C24A C25A C31A -171.8(9) . . . . ?
C30A N5A C26A C27A 2.0(12) . . . . ?
Ir1A N5A C26A C27A -178.6(6) . . . . ?
C30A N5A C26A C23A -179.2(7) . . . . ?
Ir1A N5A C26A C23A 0.2(9) . . . . ?
N3A C23A C26A N5A 7.4(11) . . . . ?
C24A C23A C26A N5A -171.9(9) . . . . ?
N3A C23A C26A C27A -173.8(8) . . . . ?
C24A C23A C26A C27A 6.8(15) . . . . ?
N5A C26A C27A C28A -1.3(13) . . . . ?
C23A C26A C27A C28A -180.0(8) . . . . ?
C26A C27A C28A C29A -0.4(14) . . . . ?
C27A C28A C29A C30A 1.4(14) . . . . ?
C26A N5A C30A C29A -0.9(13) . . . . ?
Ir1A N5A C30A C29A 179.6(6) . . . . ?
C28A C29A C30A N5A -0.7(14) . . . . ?
N4A C25A C31A C34A 179.5(9) . . . . ?
C24A C25A C31A C34A -9.0(14) . . . . ?
N4A C25A C31A C33A 61.0(11) . . . . ?
C24A C25A C31A C33A -127.6(10) . . . . ?
N4A C25A C31A C32A -59.9(11) . . . . ?
C24A C25A C31A C32A 111.6(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B F6 0.87 2.11 2.889(9) 148.5 1_545
N4A H4C O1 0.86 1.95 2.808(9) 176.7 .
N4 H4B F1 0.87 2.31 3.159(10) 162.8 .

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         3.715
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.190
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15020
_database_code_depnum_ccdc_archive 'CCDC 2014700'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Ir N7, C H2 Cl2'
_chemical_formula_sum            'C31 H30 Cl2 Ir N7'
_chemical_formula_weight         763.72

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'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   17.859(3)
_cell_length_b                   16.147(3)
_cell_length_c                   21.284(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6137.8(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    937
_cell_measurement_theta_min      2.228
_cell_measurement_theta_max      23.287

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    4.558
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 8051 reflections(SADABS);Rint 0.1296 before
correction and 0.0578 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46125
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6029
_reflns_number_gt                3851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0309P)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         6029
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.002
_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 0.242918(13) 1.007467(15) 0.191507(13) 0.02300(9) Uani 1 1 d . . .
N1 N 0.2150(3) 1.1111(4) 0.1433(3) 0.0239(15) Uani 1 1 d . . .
N2 N 0.2621(3) 1.1769(3) 0.1535(3) 0.0236(14) Uani 1 1 d . . .
N3 N 0.2847(4) 0.9057(4) 0.2337(3) 0.0340(17) Uani 1 1 d . . .
N4 N 0.3423(4) 0.8682(4) 0.2012(4) 0.042(2) Uani 1 1 d . . .
N5 N 0.1492(3) 0.9412(4) 0.1565(3) 0.0215(15) Uani 1 1 d . . .
N6 N 0.1345(3) 0.8961(4) 0.1042(3) 0.0253(15) Uani 1 1 d . . .
N7 N 0.1582(3) 1.0299(4) 0.2611(3) 0.0252(15) Uani 1 1 d . . .
C1 C 0.1712(4) 1.1304(5) 0.0958(4) 0.031(2) Uani 1 1 d . . .
H1 H 0.1344 1.0952 0.0777 0.037 Uiso 1 1 calc R . .
C2 C 0.1872(4) 1.2095(5) 0.0764(4) 0.034(2) Uani 1 1 d . . .
H2 H 0.1626 1.2390 0.0438 0.041 Uiso 1 1 calc R . .
C3 C 0.2456(5) 1.2384(4) 0.1127(4) 0.0319(18) Uani 1 1 d . . .
H3 H 0.2694 1.2909 0.1096 0.038 Uiso 1 1 calc R . .
C4 C 0.3157(4) 1.1669(5) 0.2015(4) 0.0237(18) Uani 1 1 d . . .
C5 C 0.3615(4) 1.2312(5) 0.2192(4) 0.032(2) Uani 1 1 d . . .
H5 H 0.3584 1.2834 0.1988 0.038 Uiso 1 1 calc R . .
C6 C 0.4132(5) 1.2182(5) 0.2681(4) 0.039(2) Uani 1 1 d . . .
H6 H 0.4456 1.2615 0.2812 0.047 Uiso 1 1 calc R . .
C7 C 0.4160(5) 1.1422(6) 0.2967(4) 0.043(2) Uani 1 1 d . . .
H7 H 0.4501 1.1333 0.3303 0.052 Uiso 1 1 calc R . .
C8 C 0.3697(4) 1.0776(5) 0.2769(4) 0.033(2) Uani 1 1 d . . .
H8 H 0.3734 1.0256 0.2974 0.040 Uiso 1 1 calc R . .
C9 C 0.3186(4) 1.0865(5) 0.2288(4) 0.0244(18) Uani 1 1 d . . .
C10 C 0.2724(5) 0.8616(5) 0.2853(5) 0.048(3) Uani 1 1 d . . .
H10 H 0.2359 0.8727 0.3166 0.058 Uiso 1 1 calc R . .
C11 C 0.3233(6) 0.7956(6) 0.2849(6) 0.063(4) Uani 1 1 d . . .
H11 H 0.3270 0.7539 0.3163 0.075 Uiso 1 1 calc R . .
C12 C 0.3664(6) 0.8006(6) 0.2326(6) 0.065(4) Uani 1 1 d . . .
H12 H 0.4055 0.7641 0.2205 0.078 Uiso 1 1 calc R . .
C13 C 0.3622(5) 0.9050(5) 0.1438(5) 0.040(2) Uani 1 1 d . . .
C14 C 0.4199(5) 0.8738(6) 0.1081(6) 0.062(4) Uani 1 1 d . . .
H14 H 0.4458 0.8252 0.1207 0.074 Uiso 1 1 calc R . .
C15 C 0.4389(6) 0.9136(8) 0.0547(6) 0.076(5) Uani 1 1 d . . .
H15 H 0.4789 0.8926 0.0299 0.092 Uiso 1 1 calc R . .
C16 C 0.4008(5) 0.9865(7) 0.0342(5) 0.063(3) Uani 1 1 d . . .
H16 H 0.4139 1.0137 -0.0038 0.076 Uiso 1 1 calc R . .
C17 C 0.3429(4) 1.0161(6) 0.0728(4) 0.041(2) Uani 1 1 d . . .
H17 H 0.3174 1.0653 0.0609 0.049 Uiso 1 1 calc R . .
C18 C 0.3208(4) 0.9753(5) 0.1291(4) 0.0293(19) Uani 1 1 d . . .
C19 C 0.0606(4) 0.8761(5) 0.1069(4) 0.028(2) Uani 1 1 d . . .
C20 C 0.0291(4) 0.9078(5) 0.1603(4) 0.030(2) Uani 1 1 d . . .
H20 H -0.0215 0.9026 0.1736 0.036 Uiso 1 1 calc R . .
C21 C 0.0861(4) 0.9489(4) 0.1908(4) 0.0271(18) Uani 1 1 d . . .
C22 C 0.0903(4) 0.9947(5) 0.2486(4) 0.0270(17) Uani 1 1 d . . .
C23 C 0.0314(4) 1.0057(5) 0.2907(4) 0.038(2) Uani 1 1 d . . .
H23 H -0.0158 0.9813 0.2821 0.046 Uiso 1 1 calc R . .
C24 C 0.0409(5) 1.0515(6) 0.3445(4) 0.045(2) Uani 1 1 d . . .
H24 H 0.0002 1.0599 0.3726 0.054 Uiso 1 1 calc R . .
C25 C 0.1099(4) 1.0851(5) 0.3570(4) 0.033(2) Uani 1 1 d . . .
H25 H 0.1183 1.1159 0.3944 0.040 Uiso 1 1 calc R . .
C26 C 0.1668(4) 1.0732(5) 0.3141(4) 0.0322(19) Uani 1 1 d . . .
H26 H 0.2144 1.0969 0.3226 0.039 Uiso 1 1 calc R . .
C27 C 0.0258(5) 0.8233(5) 0.0569(4) 0.032(2) Uani 1 1 d . . .
C28 C 0.0740(5) 0.7458(5) 0.0441(5) 0.049(3) Uani 1 1 d . . .
H28A H 0.1262 0.7625 0.0376 0.074 Uiso 1 1 calc R . .
H28B H 0.0554 0.7175 0.0065 0.074 Uiso 1 1 calc R . .
H28C H 0.0710 0.7083 0.0802 0.074 Uiso 1 1 calc R . .
C29 C -0.0515(5) 0.7949(6) 0.0766(5) 0.050(3) Uani 1 1 d . . .
H29A H -0.0476 0.7615 0.1149 0.075 Uiso 1 1 calc R . .
H29B H -0.0737 0.7614 0.0430 0.075 Uiso 1 1 calc R . .
H29C H -0.0832 0.8433 0.0846 0.075 Uiso 1 1 calc R . .
C30 C 0.0182(5) 0.8729(6) -0.0038(5) 0.057(3) Uani 1 1 d . . .
H30A H -0.0176 0.9182 0.0025 0.086 Uiso 1 1 calc R . .
H30B H 0.0002 0.8366 -0.0375 0.086 Uiso 1 1 calc R . .
H30C H 0.0671 0.8958 -0.0155 0.086 Uiso 1 1 calc R . .
C31 C 0.2352(5) 0.9032(6) 0.9783(5) 0.066(3) Uani 1 1 d . . .
H31A H 0.2886 0.9081 0.9901 0.079 Uiso 1 1 calc R . .
H31B H 0.2056 0.8953 1.0171 0.079 Uiso 1 1 calc R . .
Cl1 Cl 0.22267(17) 0.81593(19) 0.92739(14) 0.0720(8) Uani 1 1 d . . .
Cl2 Cl 0.2050(2) 0.9970(2) 0.93877(14) 0.0884(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 C18 1.992(8) . ?
Ir1 N3 2.015(7) . ?
Ir1 C9 2.022(7) . ?
Ir1 N1 2.025(6) . ?
Ir1 N5 2.122(6) . ?
Ir1 N7 2.148(6) . ?
N1 C1 1.317(9) . ?
N1 N2 1.373(8) . ?
N2 C3 1.352(9) . ?
N2 C4 1.409(9) . ?
N3 C10 1.326(10) . ?
N3 N4 1.381(9) . ?
N4 C12 1.349(12) . ?
N4 C13 1.404(12) . ?
N5 C21 1.347(9) . ?
N5 N6 1.357(8) . ?
N6 C19 1.360(9) . ?
N7 C26 1.336(9) . ?
N7 C22 1.364(9) . ?
C1 C2 1.372(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.375(10) . ?
C4 C9 1.424(10) . ?
C5 C6 1.407(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(10) . ?
C8 H8 0.9500 . ?
C10 C11 1.401(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.356(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(12) . ?
C13 C18 1.390(11) . ?
C14 C15 1.350(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.428(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.424(11) . ?
C17 H17 0.9500 . ?
C19 C20 1.367(11) . ?
C19 C27 1.500(11) . ?
C20 C21 1.378(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.438(10) . ?
C22 C23 1.393(10) . ?
C23 C24 1.373(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.513(11) . ?
C27 C30 1.527(12) . ?
C27 C28 1.542(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Cl1 1.791(10) . ?
C31 Cl2 1.814(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 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
C18 Ir1 N3 80.0(3) . . ?
C18 Ir1 C9 87.7(3) . . ?
N3 Ir1 C9 95.3(3) . . ?
C18 Ir1 N1 92.9(3) . . ?
N3 Ir1 N1 172.1(3) . . ?
C9 Ir1 N1 80.9(3) . . ?
C18 Ir1 N5 100.7(3) . . ?
N3 Ir1 N5 92.2(2) . . ?
C9 Ir1 N5 169.7(3) . . ?
N1 Ir1 N5 92.5(2) . . ?
C18 Ir1 N7 174.5(3) . . ?
N3 Ir1 N7 95.2(3) . . ?
C9 Ir1 N7 95.4(3) . . ?
N1 Ir1 N7 92.1(2) . . ?
N5 Ir1 N7 76.8(2) . . ?
C1 N1 N2 107.5(6) . . ?
C1 N1 Ir1 137.0(5) . . ?
N2 N1 Ir1 114.2(4) . . ?
C3 N2 N1 109.5(6) . . ?
C3 N2 C4 134.3(6) . . ?
N1 N2 C4 116.1(6) . . ?
C10 N3 N4 107.6(8) . . ?
C10 N3 Ir1 138.2(7) . . ?
N4 N3 Ir1 114.2(6) . . ?
C12 N4 N3 110.1(9) . . ?
C12 N4 C13 133.8(9) . . ?
N3 N4 C13 116.0(7) . . ?
C21 N5 N6 109.4(6) . . ?
C21 N5 Ir1 115.0(5) . . ?
N6 N5 Ir1 135.3(5) . . ?
N5 N6 C19 106.3(6) . . ?
C26 N7 C22 119.0(6) . . ?
C26 N7 Ir1 126.1(5) . . ?
C22 N7 Ir1 114.9(5) . . ?
N1 C1 C2 109.1(7) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C1 C2 C3 107.8(7) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
N2 C3 C2 106.0(7) . . ?
N2 C3 H3 127.0 . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N2 121.1(7) . . ?
C5 C4 C9 123.7(7) . . ?
N2 C4 C9 115.3(6) . . ?
C4 C5 C6 118.7(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 119.1(8) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.8(8) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 122.6(8) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C4 115.0(7) . . ?
C8 C9 Ir1 132.0(6) . . ?
C4 C9 Ir1 112.9(5) . . ?
N3 C10 C11 107.3(10) . . ?
N3 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
C12 C11 C10 109.1(10) . . ?
C12 C11 H11 125.5 . . ?
C10 C11 H11 125.5 . . ?
N4 C12 C11 105.9(9) . . ?
N4 C12 H12 127.0 . . ?
C11 C12 H12 127.0 . . ?
C14 C13 C18 124.9(10) . . ?
C14 C13 N4 121.0(9) . . ?
C18 C13 N4 114.0(8) . . ?
C15 C14 C13 118.6(11) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 122.0(10) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 116.9(11) . . ?
C17 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
C16 C17 C18 122.6(10) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C17 114.9(8) . . ?
C13 C18 Ir1 115.8(7) . . ?
C17 C18 Ir1 129.3(6) . . ?
N6 C19 C20 110.2(7) . . ?
N6 C19 C27 120.5(7) . . ?
C20 C19 C27 129.3(7) . . ?
C19 C20 C21 105.5(7) . . ?
C19 C20 H20 127.2 . . ?
C21 C20 H20 127.2 . . ?
N5 C21 C20 108.6(7) . . ?
N5 C21 C22 117.8(6) . . ?
C20 C21 C22 133.6(7) . . ?
N7 C22 C23 119.5(7) . . ?
N7 C22 C21 115.3(6) . . ?
C23 C22 C21 125.2(7) . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.0(8) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 118.5(8) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N7 C26 C25 123.2(8) . . ?
N7 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C19 C27 C29 110.7(7) . . ?
C19 C27 C30 109.8(7) . . ?
C29 C27 C30 108.2(7) . . ?
C19 C27 C28 110.8(7) . . ?
C29 C27 C28 108.2(7) . . ?
C30 C27 C28 109.0(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl1 C31 Cl2 109.9(6) . . ?
Cl1 C31 H31A 109.7 . . ?
Cl2 C31 H31A 109.7 . . ?
Cl1 C31 H31B 109.7 . . ?
Cl2 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 Ir1 N1 C1 83.9(8) . . . . ?
C9 Ir1 N1 C1 171.1(8) . . . . ?
N5 Ir1 N1 C1 -17.0(8) . . . . ?
N7 Ir1 N1 C1 -93.8(8) . . . . ?
C18 Ir1 N1 N2 -81.0(5) . . . . ?
C9 Ir1 N1 N2 6.1(5) . . . . ?
N5 Ir1 N1 N2 178.1(5) . . . . ?
N7 Ir1 N1 N2 101.3(5) . . . . ?
C1 N1 N2 C3 1.7(8) . . . . ?
Ir1 N1 N2 C3 171.0(5) . . . . ?
C1 N1 N2 C4 -177.7(6) . . . . ?
Ir1 N1 N2 C4 -8.4(7) . . . . ?
C18 Ir1 N3 C10 -178.5(9) . . . . ?
C9 Ir1 N3 C10 94.8(9) . . . . ?
N5 Ir1 N3 C10 -77.9(9) . . . . ?
N7 Ir1 N3 C10 -1.1(9) . . . . ?
C18 Ir1 N3 N4 0.6(5) . . . . ?
C9 Ir1 N3 N4 -86.1(5) . . . . ?
N5 Ir1 N3 N4 101.1(5) . . . . ?
N7 Ir1 N3 N4 178.0(5) . . . . ?
C10 N3 N4 C12 -0.2(9) . . . . ?
Ir1 N3 N4 C12 -179.6(6) . . . . ?
C10 N3 N4 C13 178.3(7) . . . . ?
Ir1 N3 N4 C13 -1.0(8) . . . . ?
C18 Ir1 N5 C21 178.2(5) . . . . ?
N3 Ir1 N5 C21 98.0(5) . . . . ?
C9 Ir1 N5 C21 -37.8(18) . . . . ?
N1 Ir1 N5 C21 -88.3(5) . . . . ?
N7 Ir1 N5 C21 3.2(5) . . . . ?
C18 Ir1 N5 N6 -7.6(7) . . . . ?
N3 Ir1 N5 N6 -87.8(7) . . . . ?
C9 Ir1 N5 N6 136.4(15) . . . . ?
N1 Ir1 N5 N6 85.9(7) . . . . ?
N7 Ir1 N5 N6 177.4(7) . . . . ?
C21 N5 N6 C19 0.2(8) . . . . ?
Ir1 N5 N6 C19 -174.3(5) . . . . ?
N3 Ir1 N7 C26 86.7(6) . . . . ?
C9 Ir1 N7 C26 -9.1(7) . . . . ?
N1 Ir1 N7 C26 -90.2(6) . . . . ?
N5 Ir1 N7 C26 177.7(7) . . . . ?
N3 Ir1 N7 C22 -92.4(5) . . . . ?
C9 Ir1 N7 C22 171.8(5) . . . . ?
N1 Ir1 N7 C22 90.7(5) . . . . ?
N5 Ir1 N7 C22 -1.4(5) . . . . ?
N2 N1 C1 C2 -2.4(9) . . . . ?
Ir1 N1 C1 C2 -168.0(6) . . . . ?
N1 C1 C2 C3 2.2(10) . . . . ?
N1 N2 C3 C2 -0.3(9) . . . . ?
C4 N2 C3 C2 178.9(7) . . . . ?
C1 C2 C3 N2 -1.1(9) . . . . ?
C3 N2 C4 C5 6.3(13) . . . . ?
N1 N2 C4 C5 -174.5(7) . . . . ?
C3 N2 C4 C9 -173.2(8) . . . . ?
N1 N2 C4 C9 6.0(9) . . . . ?
N2 C4 C5 C6 178.9(7) . . . . ?
C9 C4 C5 C6 -1.7(12) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C5 C6 C7 C8 1.3(14) . . . . ?
C6 C7 C8 C9 -0.6(14) . . . . ?
C7 C8 C9 C4 -1.1(12) . . . . ?
C7 C8 C9 Ir1 -178.1(7) . . . . ?
C5 C4 C9 C8 2.3(12) . . . . ?
N2 C4 C9 C8 -178.3(7) . . . . ?
C5 C4 C9 Ir1 179.8(6) . . . . ?
N2 C4 C9 Ir1 -0.7(8) . . . . ?
C18 Ir1 C9 C8 -92.5(8) . . . . ?
N3 Ir1 C9 C8 -12.8(8) . . . . ?
N1 Ir1 C9 C8 174.2(8) . . . . ?
N5 Ir1 C9 C8 122.8(14) . . . . ?
N7 Ir1 C9 C8 82.9(8) . . . . ?
C18 Ir1 C9 C4 90.4(6) . . . . ?
N3 Ir1 C9 C4 170.1(5) . . . . ?
N1 Ir1 C9 C4 -2.9(5) . . . . ?
N5 Ir1 C9 C4 -54.2(18) . . . . ?
N7 Ir1 C9 C4 -94.1(6) . . . . ?
N4 N3 C10 C11 0.1(9) . . . . ?
Ir1 N3 C10 C11 179.2(6) . . . . ?
N3 C10 C11 C12 0.1(11) . . . . ?
N3 N4 C12 C11 0.3(11) . . . . ?
C13 N4 C12 C11 -177.9(9) . . . . ?
C10 C11 C12 N4 -0.2(12) . . . . ?
C12 N4 C13 C14 -3.2(15) . . . . ?
N3 N4 C13 C14 178.7(8) . . . . ?
C12 N4 C13 C18 179.1(9) . . . . ?
N3 N4 C13 C18 0.9(10) . . . . ?
C18 C13 C14 C15 0.3(15) . . . . ?
N4 C13 C14 C15 -177.1(9) . . . . ?
C13 C14 C15 C16 -0.4(16) . . . . ?
C14 C15 C16 C17 1.0(15) . . . . ?
C15 C16 C17 C18 -1.6(13) . . . . ?
C14 C13 C18 C17 -0.9(12) . . . . ?
N4 C13 C18 C17 176.8(7) . . . . ?
C14 C13 C18 Ir1 -178.1(7) . . . . ?
N4 C13 C18 Ir1 -0.4(9) . . . . ?
C16 C17 C18 C13 1.5(11) . . . . ?
C16 C17 C18 Ir1 178.2(6) . . . . ?
N3 Ir1 C18 C13 -0.1(6) . . . . ?
C9 Ir1 C18 C13 95.6(6) . . . . ?
N1 Ir1 C18 C13 176.4(6) . . . . ?
N5 Ir1 C18 C13 -90.4(6) . . . . ?
N3 Ir1 C18 C17 -176.8(7) . . . . ?
C9 Ir1 C18 C17 -81.0(7) . . . . ?
N1 Ir1 C18 C17 -0.2(7) . . . . ?
N5 Ir1 C18 C17 92.9(7) . . . . ?
N5 N6 C19 C20 -0.4(9) . . . . ?
N5 N6 C19 C27 -177.9(7) . . . . ?
N6 C19 C20 C21 0.4(9) . . . . ?
C27 C19 C20 C21 177.7(8) . . . . ?
N6 N5 C21 C20 0.1(9) . . . . ?
Ir1 N5 C21 C20 175.8(5) . . . . ?
N6 N5 C21 C22 179.7(6) . . . . ?
Ir1 N5 C21 C22 -4.6(9) . . . . ?
C19 C20 C21 N5 -0.3(9) . . . . ?
C19 C20 C21 C22 -179.9(8) . . . . ?
C26 N7 C22 C23 1.0(11) . . . . ?
Ir1 N7 C22 C23 -179.8(6) . . . . ?
C26 N7 C22 C21 -179.6(7) . . . . ?
Ir1 N7 C22 C21 -0.5(8) . . . . ?
N5 C21 C22 N7 3.4(10) . . . . ?
C20 C21 C22 N7 -177.1(8) . . . . ?
N5 C21 C22 C23 -177.3(8) . . . . ?
C20 C21 C22 C23 2.2(14) . . . . ?
N7 C22 C23 C24 0.0(13) . . . . ?
C21 C22 C23 C24 -179.2(8) . . . . ?
C22 C23 C24 C25 -1.4(14) . . . . ?
C23 C24 C25 C26 1.6(13) . . . . ?
C22 N7 C26 C25 -0.8(11) . . . . ?
Ir1 N7 C26 C25 -179.8(6) . . . . ?
C24 C25 C26 N7 -0.6(13) . . . . ?
N6 C19 C27 C29 168.2(7) . . . . ?
C20 C19 C27 C29 -8.8(13) . . . . ?
N6 C19 C27 C30 -72.4(10) . . . . ?
C20 C19 C27 C30 110.6(10) . . . . ?
N6 C19 C27 C28 48.2(10) . . . . ?
C20 C19 C27 C28 -128.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.151
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15050
_database_code_depnum_ccdc_archive 'CCDC 2014703'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: ...Due to SQUEEZE option in PLATON.
;
_vrf_PLAT051_I                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      10.72 %     
RESPONSE: ...Due to SQUEEZE option in PLATON.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H27 Ir N5, F6 P, 2 C H Cl3, H2 O'
_chemical_formula_sum            'C38 H31 Cl6 F6 Ir N5 O P'
_chemical_formula_weight         1123.55

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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                   15.389(3)
_cell_length_b                   14.072(2)
_cell_length_c                   19.607(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.216(3)
_cell_angle_gamma                90.00
_cell_volume                     4234.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    934
_cell_measurement_theta_min      2.537
_cell_measurement_theta_max      23.310

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 12474 reflections(SADABS);Rint 0.1204 before
correction and 0.0403 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32497
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8309
_reflns_number_gt                6199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 

Disordered CHCl3 and H2O were omitted using the SQUEEZE option of PLATON.
The solvent accessible voids are 1397.2 ?3 with an estimated 556e/cell 
to be added. Eight solvent CHCl3 molecules and four molecules of H2O/unit
cell accounting for 504e wereincluded inthe formula, FWt, (000) and density 
calculations. PLATON Reference: Spek, A.L. (1990), Acta Cryst. A46, C-34.

 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)+(0.0378P)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         8309
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 692 278 ' '
2 1.000 0.500 0.000 692 278 ' '
_platon_squeeze_details          
;

Disordered CHCl3 and H2O were omitted using the SQUEEZE option of PLATON.
The solvent accessible voids are 1397.2 ?3 with an estimated 556e/cell 
to be added. Eight solvent CHCl3 molecules and four molecules of H2O/unit
cell accounting for 504e wereincluded inthe formula, FWt, (000) and density 
calculations. PLATON Reference: Spek, A.L. (1990), Acta Cryst. A46, C-34.

;


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 0.507049(13) 0.209645(15) 0.885070(10) 0.02591(8) Uani 1 1 d . . .
N1 N 0.5700(3) 0.3325(3) 0.9169(2) 0.0327(11) Uani 1 1 d . . .
N2 N 0.4308(3) 0.0925(3) 0.8602(2) 0.0295(11) Uani 1 1 d . . .
N3 N 0.5671(3) 0.2012(3) 0.7897(2) 0.0280(10) Uani 1 1 d . . .
N4 N 0.5494(3) 0.2363(3) 0.7260(2) 0.0299(11) Uani 1 1 d . . .
H4A H 0.5031 0.2701 0.7127 0.036 Uiso 1 1 calc R . .
N5 N 0.6267(3) 0.1305(3) 0.9078(2) 0.0295(10) Uani 1 1 d . . .
C1 C 0.6168(4) 0.3892(4) 0.8781(3) 0.0406(15) Uani 1 1 d . . .
H1 H 0.6243 0.3699 0.8325 0.049 Uiso 1 1 calc R . .
C2 C 0.6538(4) 0.4720(4) 0.9003(4) 0.0481(17) Uani 1 1 d . . .
H2 H 0.6844 0.5110 0.8706 0.058 Uiso 1 1 calc R . .
C3 C 0.6456(4) 0.4980(4) 0.9675(4) 0.0502(18) Uani 1 1 d . . .
H3 H 0.6727 0.5542 0.9855 0.060 Uiso 1 1 calc R . .
C4 C 0.5974(4) 0.4412(4) 1.0081(3) 0.0413(15) Uani 1 1 d . . .
H4 H 0.5906 0.4595 1.0540 0.050 Uiso 1 1 calc R . .
C5 C 0.5588(4) 0.3580(4) 0.9829(3) 0.0337(13) Uani 1 1 d . . .
C6 C 0.5043(4) 0.2940(4) 1.0190(3) 0.0358(14) Uani 1 1 d . . .
C7 C 0.4820(4) 0.3099(4) 1.0860(3) 0.0451(16) Uani 1 1 d . . .
H7 H 0.5055 0.3627 1.1113 0.054 Uiso 1 1 calc R . .
C8 C 0.4251(5) 0.2476(5) 1.1152(3) 0.0547(19) Uani 1 1 d . . .
H8 H 0.4092 0.2579 1.1605 0.066 Uiso 1 1 calc R . .
C9 C 0.3925(4) 0.1724(5) 1.0790(3) 0.0463(16) Uani 1 1 d . . .
H9 H 0.3536 0.1303 1.0992 0.056 Uiso 1 1 calc R . .
C10 C 0.4146(4) 0.1554(4) 1.0133(3) 0.0374(14) Uani 1 1 d . . .
H10 H 0.3917 0.1009 0.9897 0.045 Uiso 1 1 calc R . .
C11 C 0.4692(4) 0.2156(4) 0.9811(2) 0.0301(12) Uani 1 1 d . . .
C12 C 0.4572(4) 0.0035(4) 0.8645(3) 0.0335(13) Uani 1 1 d . . .
H12 H 0.5169 -0.0089 0.8773 0.040 Uiso 1 1 calc R . .
C13 C 0.4024(4) -0.0716(5) 0.8515(3) 0.0449(16) Uani 1 1 d . . .
H13 H 0.4242 -0.1346 0.8559 0.054 Uiso 1 1 calc R . .
C14 C 0.3174(5) -0.0569(5) 0.8323(3) 0.0500(17) Uani 1 1 d . . .
H14 H 0.2791 -0.1089 0.8226 0.060 Uiso 1 1 calc R . .
C15 C 0.2866(4) 0.0375(5) 0.8272(3) 0.0432(16) Uani 1 1 d . . .
H15 H 0.2270 0.0499 0.8142 0.052 Uiso 1 1 calc R . .
C16 C 0.3449(4) 0.1127(4) 0.8415(3) 0.0323(13) Uani 1 1 d . . .
C17 C 0.3234(4) 0.2115(4) 0.8398(3) 0.0334(13) Uani 1 1 d . . .
C18 C 0.2399(4) 0.2473(6) 0.8245(3) 0.0485(17) Uani 1 1 d . . .
H18 H 0.1931 0.2047 0.8132 0.058 Uiso 1 1 calc R . .
C19 C 0.2240(4) 0.3447(6) 0.8255(3) 0.055(2) Uani 1 1 d . . .
H19 H 0.1668 0.3681 0.8141 0.066 Uiso 1 1 calc R . .
C20 C 0.2919(4) 0.4080(5) 0.8431(3) 0.0480(17) Uani 1 1 d . . .
H20 H 0.2814 0.4745 0.8443 0.058 Uiso 1 1 calc R . .
C21 C 0.3754(4) 0.3719(5) 0.8590(3) 0.0396(14) Uani 1 1 d . . .
H21 H 0.4214 0.4153 0.8705 0.048 Uiso 1 1 calc R . .
C22 C 0.3942(4) 0.2765(4) 0.8587(2) 0.0317(13) Uani 1 1 d . . .
C23 C 0.6422(3) 0.1556(4) 0.7893(3) 0.0252(12) Uani 1 1 d . . .
C24 C 0.6744(4) 0.1604(4) 0.7250(3) 0.0323(13) Uani 1 1 d . . .
H24 H 0.7272 0.1338 0.7115 0.039 Uiso 1 1 calc R . .
C25 C 0.6143(4) 0.2114(4) 0.6852(3) 0.0347(13) Uani 1 1 d . . .
C26 C 0.6763(4) 0.1143(4) 0.8537(3) 0.0321(13) Uani 1 1 d . . .
C27 C 0.7528(4) 0.0639(4) 0.8621(3) 0.0414(15) Uani 1 1 d . . .
H27 H 0.7866 0.0530 0.8242 0.050 Uiso 1 1 calc R . .
C28 C 0.7803(4) 0.0292(5) 0.9257(3) 0.0514(18) Uani 1 1 d . . .
H28 H 0.8331 -0.0057 0.9320 0.062 Uiso 1 1 calc R . .
C29 C 0.7310(4) 0.0454(4) 0.9799(3) 0.0430(16) Uani 1 1 d . . .
H29 H 0.7491 0.0218 1.0241 0.052 Uiso 1 1 calc R . .
C30 C 0.6562(4) 0.0956(4) 0.9694(3) 0.0358(14) Uani 1 1 d . . .
H30 H 0.6226 0.1068 1.0074 0.043 Uiso 1 1 calc R . .
C31 C 0.6115(4) 0.2414(5) 0.6128(3) 0.0399(15) Uani 1 1 d . . .
C32 C 0.5465(5) 0.2920(5) 0.5819(3) 0.059(2) Uani 1 1 d . . .
H32 H 0.4996 0.3118 0.6074 0.071 Uiso 1 1 calc R . .
C33 C 0.5463(5) 0.3165(6) 0.5121(4) 0.069(2) Uani 1 1 d . . .
H33 H 0.4991 0.3520 0.4911 0.083 Uiso 1 1 calc R . .
C34 C 0.6116(5) 0.2904(6) 0.4756(3) 0.064(2) Uani 1 1 d . . .
H34 H 0.6091 0.3022 0.4277 0.077 Uiso 1 1 calc R . .
C35 C 0.6802(6) 0.2479(7) 0.5067(4) 0.084(3) Uani 1 1 d . . .
H35 H 0.7296 0.2350 0.4818 0.101 Uiso 1 1 calc R . .
C36 C 0.6816(5) 0.2216(7) 0.5752(4) 0.083(3) Uani 1 1 d . . .
H36 H 0.7310 0.1899 0.5962 0.099 Uiso 1 1 calc R . .
P1 P 0.51461(11) 0.57683(13) 0.71030(9) 0.0463(4) Uani 1 1 d . . .
F1 F 0.6007(2) 0.6127(3) 0.75219(17) 0.0528(9) Uani 1 1 d . . .
F2 F 0.4777(3) 0.5384(3) 0.77806(19) 0.0671(12) Uani 1 1 d . . .
F3 F 0.4693(3) 0.6767(3) 0.7223(3) 0.0813(14) Uani 1 1 d . . .
F4 F 0.4277(2) 0.5418(3) 0.6682(2) 0.0752(13) Uani 1 1 d . . .
F5 F 0.5496(3) 0.6194(3) 0.64278(19) 0.0762(13) Uani 1 1 d . . .
F6 F 0.5614(3) 0.4794(3) 0.6977(2) 0.0712(12) 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 C22 2.010(5) . ?
Ir1 C11 2.014(5) . ?
Ir1 N1 2.056(4) . ?
Ir1 N2 2.062(4) . ?
Ir1 N3 2.149(4) . ?
Ir1 N5 2.170(4) . ?
N1 C1 1.347(7) . ?
N1 C5 1.367(7) . ?
N2 C12 1.317(7) . ?
N2 C16 1.374(7) . ?
N3 C23 1.323(6) . ?
N3 N4 1.353(6) . ?
N4 C25 1.370(7) . ?
N4 H4A 0.8800 . ?
N5 C30 1.351(6) . ?
N5 C26 1.371(6) . ?
C1 C2 1.355(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.450(8) . ?
C6 C7 1.401(8) . ?
C6 C11 1.414(7) . ?
C7 C8 1.393(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.350(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9500 . ?
C12 C13 1.364(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.351(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.429(8) . ?
C17 C18 1.393(8) . ?
C17 C22 1.450(8) . ?
C18 C19 1.392(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C23 C24 1.389(7) . ?
C23 C26 1.453(7) . ?
C24 C25 1.369(7) . ?
C24 H24 0.9500 . ?
C25 C31 1.478(7) . ?
C26 C27 1.374(7) . ?
C27 C28 1.376(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.354(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.336(9) . ?
C31 C36 1.379(9) . ?
C32 C33 1.412(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.327(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.325(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
P1 F6 1.577(4) . ?
P1 F2 1.578(4) . ?
P1 F5 1.583(4) . ?
P1 F1 1.589(4) . ?
P1 F3 1.594(4) . ?
P1 F4 1.598(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Ir1 C11 85.2(2) . . ?
C22 Ir1 N1 93.7(2) . . ?
C11 Ir1 N1 81.0(2) . . ?
C22 Ir1 N2 81.2(2) . . ?
C11 Ir1 N2 93.2(2) . . ?
N1 Ir1 N2 172.59(17) . . ?
C22 Ir1 N3 102.75(18) . . ?
C11 Ir1 N3 171.33(19) . . ?
N1 Ir1 N3 94.99(17) . . ?
N2 Ir1 N3 91.37(16) . . ?
C22 Ir1 N5 175.99(19) . . ?
C11 Ir1 N5 97.39(19) . . ?
N1 Ir1 N5 89.74(17) . . ?
N2 Ir1 N5 95.60(17) . . ?
N3 Ir1 N5 74.80(16) . . ?
C1 N1 C5 119.3(5) . . ?
C1 N1 Ir1 125.9(4) . . ?
C5 N1 Ir1 114.7(4) . . ?
C12 N2 C16 120.0(5) . . ?
C12 N2 Ir1 125.2(4) . . ?
C16 N2 Ir1 114.6(4) . . ?
C23 N3 N4 106.7(4) . . ?
C23 N3 Ir1 117.6(3) . . ?
N4 N3 Ir1 135.5(3) . . ?
N3 N4 C25 109.9(4) . . ?
N3 N4 H4A 125.1 . . ?
C25 N4 H4A 125.1 . . ?
C30 N5 C26 117.5(5) . . ?
C30 N5 Ir1 126.5(4) . . ?
C26 N5 Ir1 116.1(3) . . ?
N1 C1 C2 123.9(6) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 117.9(6) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 118.6(5) . . ?
N1 C5 C6 114.6(5) . . ?
C4 C5 C6 126.8(5) . . ?
C7 C6 C11 120.4(6) . . ?
C7 C6 C5 123.2(5) . . ?
C11 C6 C5 116.2(5) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.4(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 121.4(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.5(5) . . ?
C10 C11 Ir1 129.1(4) . . ?
C6 C11 Ir1 113.4(4) . . ?
N2 C12 C13 122.7(6) . . ?
N2 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.5(6) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N2 C16 C15 119.0(5) . . ?
N2 C16 C17 115.2(5) . . ?
C15 C16 C17 125.8(5) . . ?
C18 C17 C16 124.5(6) . . ?
C18 C17 C22 119.4(6) . . ?
C16 C17 C22 116.0(5) . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 123.1(6) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 C22 C17 117.6(5) . . ?
C21 C22 Ir1 129.4(5) . . ?
C17 C22 Ir1 112.9(4) . . ?
N3 C23 C24 110.6(5) . . ?
N3 C23 C26 116.7(5) . . ?
C24 C23 C26 132.7(5) . . ?
C25 C24 C23 105.8(5) . . ?
C25 C24 H24 127.1 . . ?
C23 C24 H24 127.1 . . ?
C24 C25 N4 107.0(5) . . ?
C24 C25 C31 131.9(5) . . ?
N4 C25 C31 121.1(5) . . ?
N5 C26 C27 121.0(5) . . ?
N5 C26 C23 114.8(5) . . ?
C27 C26 C23 124.2(5) . . ?
C26 C27 C28 119.6(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 118.8(6) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N5 C30 C29 123.5(5) . . ?
N5 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C32 C31 C36 116.9(6) . . ?
C32 C31 C25 123.8(6) . . ?
C36 C31 C25 119.2(6) . . ?
C31 C32 C33 121.3(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.1(7) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 121.3(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 120.4(7) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
F6 P1 F2 91.8(2) . . ?
F6 P1 F5 90.6(3) . . ?
F2 P1 F5 177.6(3) . . ?
F6 P1 F1 89.1(2) . . ?
F2 P1 F1 90.7(2) . . ?
F5 P1 F1 89.4(2) . . ?
F6 P1 F3 178.6(3) . . ?
F2 P1 F3 89.4(2) . . ?
F5 P1 F3 88.2(3) . . ?
F1 P1 F3 90.1(2) . . ?
F6 P1 F4 91.4(2) . . ?
F2 P1 F4 89.4(2) . . ?
F5 P1 F4 90.5(2) . . ?
F1 P1 F4 179.4(2) . . ?
F3 P1 F4 89.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ir1 N1 C1 -92.0(5) . . . . ?
C11 Ir1 N1 C1 -176.6(5) . . . . ?
N3 Ir1 N1 C1 11.2(5) . . . . ?
N5 Ir1 N1 C1 85.9(5) . . . . ?
C22 Ir1 N1 C5 85.4(4) . . . . ?
C11 Ir1 N1 C5 0.8(4) . . . . ?
N3 Ir1 N1 C5 -171.5(4) . . . . ?
N5 Ir1 N1 C5 -96.7(4) . . . . ?
C22 Ir1 N2 C12 -178.6(5) . . . . ?
C11 Ir1 N2 C12 -93.9(5) . . . . ?
N3 Ir1 N2 C12 78.7(4) . . . . ?
N5 Ir1 N2 C12 3.8(4) . . . . ?
C22 Ir1 N2 C16 -2.4(4) . . . . ?
C11 Ir1 N2 C16 82.3(4) . . . . ?
N3 Ir1 N2 C16 -105.1(4) . . . . ?
N5 Ir1 N2 C16 -179.9(3) . . . . ?
C22 Ir1 N3 C23 -176.6(4) . . . . ?
N1 Ir1 N3 C23 88.5(4) . . . . ?
N2 Ir1 N3 C23 -95.3(4) . . . . ?
N5 Ir1 N3 C23 0.2(4) . . . . ?
C22 Ir1 N3 N4 7.4(5) . . . . ?
N1 Ir1 N3 N4 -87.5(5) . . . . ?
N2 Ir1 N3 N4 88.6(5) . . . . ?
N5 Ir1 N3 N4 -175.9(5) . . . . ?
C23 N3 N4 C25 0.5(6) . . . . ?
Ir1 N3 N4 C25 176.8(4) . . . . ?
C11 Ir1 N5 C30 3.2(5) . . . . ?
N1 Ir1 N5 C30 84.1(4) . . . . ?
N2 Ir1 N5 C30 -90.8(4) . . . . ?
N3 Ir1 N5 C30 179.3(5) . . . . ?
C11 Ir1 N5 C26 -177.3(4) . . . . ?
N1 Ir1 N5 C26 -96.4(4) . . . . ?
N2 Ir1 N5 C26 88.8(4) . . . . ?
N3 Ir1 N5 C26 -1.1(4) . . . . ?
C5 N1 C1 C2 -0.6(9) . . . . ?
Ir1 N1 C1 C2 176.7(5) . . . . ?
N1 C1 C2 C3 2.4(9) . . . . ?
C1 C2 C3 C4 -2.7(9) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C1 N1 C5 C4 -1.0(8) . . . . ?
Ir1 N1 C5 C4 -178.5(4) . . . . ?
C1 N1 C5 C6 177.5(5) . . . . ?
Ir1 N1 C5 C6 -0.1(6) . . . . ?
C3 C4 C5 N1 0.6(8) . . . . ?
C3 C4 C5 C6 -177.7(6) . . . . ?
N1 C5 C6 C7 -177.2(5) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
N1 C5 C6 C11 -1.1(7) . . . . ?
C4 C5 C6 C11 177.2(5) . . . . ?
C11 C6 C7 C8 0.2(9) . . . . ?
C5 C6 C7 C8 176.2(6) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C8 C9 C10 C11 -1.6(10) . . . . ?
C9 C10 C11 C6 2.2(8) . . . . ?
C9 C10 C11 Ir1 -177.2(5) . . . . ?
C7 C6 C11 C10 -1.5(8) . . . . ?
C5 C6 C11 C10 -177.7(5) . . . . ?
C7 C6 C11 Ir1 178.0(4) . . . . ?
C5 C6 C11 Ir1 1.8(6) . . . . ?
C22 Ir1 C11 C10 83.6(5) . . . . ?
N1 Ir1 C11 C10 178.1(6) . . . . ?
N2 Ir1 C11 C10 2.7(5) . . . . ?
N5 Ir1 C11 C10 -93.4(5) . . . . ?
C22 Ir1 C11 C6 -95.8(4) . . . . ?
N1 Ir1 C11 C6 -1.3(4) . . . . ?
N2 Ir1 C11 C6 -176.7(4) . . . . ?
N5 Ir1 C11 C6 87.2(4) . . . . ?
C16 N2 C12 C13 -0.3(8) . . . . ?
Ir1 N2 C12 C13 175.7(4) . . . . ?
N2 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 -0.9(9) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C12 N2 C16 C15 -0.1(7) . . . . ?
Ir1 N2 C16 C15 -176.6(4) . . . . ?
C12 N2 C16 C17 178.8(5) . . . . ?
Ir1 N2 C16 C17 2.3(6) . . . . ?
C14 C15 C16 N2 0.0(8) . . . . ?
C14 C15 C16 C17 -178.7(5) . . . . ?
N2 C16 C17 C18 -177.8(5) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
N2 C16 C17 C22 -0.7(7) . . . . ?
C15 C16 C17 C22 178.1(5) . . . . ?
C16 C17 C18 C19 178.5(5) . . . . ?
C22 C17 C18 C19 1.5(8) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
C20 C21 C22 C17 1.0(8) . . . . ?
C20 C21 C22 Ir1 -175.9(4) . . . . ?
C18 C17 C22 C21 -1.5(7) . . . . ?
C16 C17 C22 C21 -178.7(5) . . . . ?
C18 C17 C22 Ir1 176.0(4) . . . . ?
C16 C17 C22 Ir1 -1.3(6) . . . . ?
C11 Ir1 C22 C21 85.0(5) . . . . ?
N1 Ir1 C22 C21 4.3(5) . . . . ?
N2 Ir1 C22 C21 179.0(5) . . . . ?
N3 Ir1 C22 C21 -91.6(5) . . . . ?
C11 Ir1 C22 C17 -92.1(4) . . . . ?
N1 Ir1 C22 C17 -172.7(4) . . . . ?
N2 Ir1 C22 C17 1.9(4) . . . . ?
N3 Ir1 C22 C17 91.3(4) . . . . ?
N4 N3 C23 C24 0.0(6) . . . . ?
Ir1 N3 C23 C24 -177.1(3) . . . . ?
N4 N3 C23 C26 177.9(4) . . . . ?
Ir1 N3 C23 C26 0.8(6) . . . . ?
N3 C23 C24 C25 -0.4(6) . . . . ?
C26 C23 C24 C25 -177.9(6) . . . . ?
C23 C24 C25 N4 0.7(6) . . . . ?
C23 C24 C25 C31 179.2(6) . . . . ?
N3 N4 C25 C24 -0.7(6) . . . . ?
N3 N4 C25 C31 -179.4(5) . . . . ?
C30 N5 C26 C27 0.4(8) . . . . ?
Ir1 N5 C26 C27 -179.2(4) . . . . ?
C30 N5 C26 C23 -178.6(5) . . . . ?
Ir1 N5 C26 C23 1.9(6) . . . . ?
N3 C23 C26 N5 -1.7(7) . . . . ?
C24 C23 C26 N5 175.6(5) . . . . ?
N3 C23 C26 C27 179.4(5) . . . . ?
C24 C23 C26 C27 -3.3(10) . . . . ?
N5 C26 C27 C28 -0.1(9) . . . . ?
C23 C26 C27 C28 178.7(6) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
C27 C28 C29 C30 -0.1(10) . . . . ?
C26 N5 C30 C29 -0.6(8) . . . . ?
Ir1 N5 C30 C29 179.0(4) . . . . ?
C28 C29 C30 N5 0.4(9) . . . . ?
C24 C25 C31 C32 -179.9(7) . . . . ?
N4 C25 C31 C32 -1.5(10) . . . . ?
C24 C25 C31 C36 -3.7(11) . . . . ?
N4 C25 C31 C36 174.6(6) . . . . ?
C36 C31 C32 C33 5.5(11) . . . . ?
C25 C31 C32 C33 -178.3(7) . . . . ?
C31 C32 C33 C34 -0.6(12) . . . . ?
C32 C33 C34 C35 -5.5(13) . . . . ?
C33 C34 C35 C36 6.4(15) . . . . ?
C32 C31 C36 C35 -4.5(12) . . . . ?
C25 C31 C36 C35 179.1(8) . . . . ?
C34 C35 C36 C31 -1.4(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.137
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15010
_database_code_depnum_ccdc_archive 'CCDC 2014704'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C36 H26 Ir N5), 7(C H2 Cl2)'
_chemical_formula_sum            'C151 H118 Cl14 Ir4 N20'
_chemical_formula_weight         3477.75

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'
Ir Ir -1.4442 7.9887 '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'

_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                   15.196(3)
_cell_length_b                   10.3751(19)
_cell_length_c                   21.860(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.262(4)
_cell_angle_gamma                90.00
_cell_volume                     3401.5(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    667
_cell_measurement_theta_min      2.387
_cell_measurement_theta_max      28.425

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1710
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 4669 reflections(SADABS);Rint 0.0947 before
correction and 0.0619 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25993
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_sigmaI/netI    0.1751
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6688
_reflns_number_gt                4019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0172P)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         6688
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_restrained_S_all      0.896
_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 0.38363(3) 0.79889(4) 0.106037(19) 0.02067(11) Uani 1 1 d . . .
N1 N 0.3127(5) 0.8821(8) 0.1661(4) 0.023(2) Uani 1 1 d . . .
N2 N 0.4687(5) 0.7175(8) 0.0544(4) 0.0225(19) Uani 1 1 d . . .
N3 N 0.2848(5) 0.6669(7) 0.0706(4) 0.021(2) Uani 1 1 d . . .
N4 N 0.2650(5) 0.5447(7) 0.0883(4) 0.0188(19) Uani 1 1 d . . .
N5 N 0.3049(5) 0.8988(8) 0.0303(3) 0.024(2) Uani 1 1 d . . .
C1 C 0.2346(7) 0.8407(9) 0.1791(5) 0.029(3) Uani 1 1 d . . .
H1 H 0.2053 0.7724 0.1550 0.035 Uiso 1 1 calc R . .
C2 C 0.1941(7) 0.8924(10) 0.2259(5) 0.031(3) Uani 1 1 d . . .
H2 H 0.1378 0.8618 0.2330 0.037 Uiso 1 1 calc R . .
C3 C 0.2385(7) 0.9918(10) 0.2627(5) 0.034(3) Uani 1 1 d . . .
H3 H 0.2137 1.0278 0.2960 0.040 Uiso 1 1 calc R . .
C4 C 0.3167(7) 1.0339(11) 0.2493(5) 0.035(3) Uani 1 1 d . . .
H4 H 0.3476 1.1002 0.2739 0.042 Uiso 1 1 calc R . .
C5 C 0.3534(7) 0.9830(9) 0.2005(5) 0.026(3) Uani 1 1 d . . .
C6 C 0.4373(7) 1.0227(10) 0.1816(5) 0.027(3) Uani 1 1 d . . .
C7 C 0.4869(7) 1.1304(10) 0.2064(5) 0.036(3) Uani 1 1 d . . .
H7 H 0.4647 1.1836 0.2358 0.043 Uiso 1 1 calc R . .
C8 C 0.5670(7) 1.1590(10) 0.1883(5) 0.038(3) Uani 1 1 d . . .
H8 H 0.6014 1.2297 0.2065 0.045 Uiso 1 1 calc R . .
C9 C 0.5985(7) 1.0828(11) 0.1423(5) 0.039(3) Uani 1 1 d . . .
H9 H 0.6535 1.1027 0.1291 0.047 Uiso 1 1 calc R . .
C10 C 0.5479(7) 0.9790(10) 0.1170(5) 0.027(3) Uani 1 1 d . . .
H10 H 0.5685 0.9299 0.0855 0.032 Uiso 1 1 calc R . .
C11 C 0.4686(6) 0.9439(9) 0.1359(5) 0.026(3) Uani 1 1 d . . .
C12 C 0.4737(7) 0.7432(9) -0.0054(4) 0.026(3) Uani 1 1 d . . .
H12 H 0.4319 0.8019 -0.0271 0.031 Uiso 1 1 calc R . .
C13 C 0.5350(7) 0.6898(11) -0.0361(5) 0.037(3) Uani 1 1 d . . .
H13 H 0.5342 0.7089 -0.0787 0.044 Uiso 1 1 calc R . .
C14 C 0.5972(7) 0.6097(10) -0.0064(5) 0.033(3) Uani 1 1 d . . .
H14 H 0.6417 0.5744 -0.0274 0.040 Uiso 1 1 calc R . .
C15 C 0.5959(7) 0.5795(10) 0.0544(5) 0.040(3) Uani 1 1 d . . .
H15 H 0.6388 0.5217 0.0757 0.048 Uiso 1 1 calc R . .
C16 C 0.5296(7) 0.6356(9) 0.0856(5) 0.023(2) Uani 1 1 d . . .
C17 C 0.5208(7) 0.6121(10) 0.1512(5) 0.028(3) Uani 1 1 d . . .
C18 C 0.5754(7) 0.5311(10) 0.1913(6) 0.038(3) Uani 1 1 d . . .
H18 H 0.6215 0.4845 0.1765 0.045 Uiso 1 1 calc R . .
C19 C 0.5639(8) 0.5172(10) 0.2516(6) 0.042(3) Uani 1 1 d . . .
H19 H 0.5990 0.4573 0.2779 0.050 Uiso 1 1 calc R . .
C20 C 0.5003(7) 0.5919(12) 0.2739(5) 0.041(3) Uani 1 1 d . . .
H20 H 0.4932 0.5868 0.3162 0.049 Uiso 1 1 calc R . .
C21 C 0.4465(6) 0.6749(9) 0.2335(5) 0.028(3) Uani 1 1 d . . .
H21 H 0.4028 0.7243 0.2495 0.034 Uiso 1 1 calc R . .
C22 C 0.4533(6) 0.6893(10) 0.1719(4) 0.023(2) Uani 1 1 d . . .
C23 C 0.2253(6) 0.7003(11) 0.0209(4) 0.026(2) Uani 1 1 d . . .
C24 C 0.1645(7) 0.5996(10) 0.0043(5) 0.036(3) Uani 1 1 d . . .
H24 H 0.1157 0.5962 -0.0288 0.044 Uiso 1 1 calc R . .
C25 C 0.1933(7) 0.5075(10) 0.0479(5) 0.027(3) Uani 1 1 d . . .
C26 C 0.2353(7) 0.8313(10) -0.0014(4) 0.025(3) Uani 1 1 d . . .
C27 C 0.1783(7) 0.8869(10) -0.0513(5) 0.032(3) Uani 1 1 d . . .
H27 H 0.1312 0.8378 -0.0740 0.039 Uiso 1 1 calc R . .
C28 C 0.1914(8) 1.0140(11) -0.0672(5) 0.038(3) Uani 1 1 d . . .
H28 H 0.1532 1.0541 -0.1004 0.046 Uiso 1 1 calc R . .
C29 C 0.2608(7) 1.0799(11) -0.0338(5) 0.032(3) Uani 1 1 d . . .
H29 H 0.2720 1.1666 -0.0444 0.039 Uiso 1 1 calc R . .
C30 C 0.3137(7) 1.0230(10) 0.0142(5) 0.026(3) Uani 1 1 d . . .
H30 H 0.3594 1.0730 0.0378 0.031 Uiso 1 1 calc R . .
C31 C 0.1552(7) 0.3756(10) 0.0524(5) 0.030(3) Uani 1 1 d . . .
C32 C 0.1963(7) 0.2892(11) 0.0981(5) 0.039(3) Uani 1 1 d . . .
H32 H 0.2478 0.3148 0.1260 0.047 Uiso 1 1 calc R . .
C33 C 0.1611(8) 0.1666(10) 0.1022(5) 0.042(3) Uani 1 1 d . . .
H33 H 0.1891 0.1085 0.1329 0.050 Uiso 1 1 calc R . .
C34 C 0.0862(8) 0.1280(10) 0.0624(6) 0.041(3) Uani 1 1 d . . .
H34 H 0.0635 0.0432 0.0648 0.049 Uiso 1 1 calc R . .
C35 C 0.0452(7) 0.2123(12) 0.0198(6) 0.053(3) Uani 1 1 d . . .
H35 H -0.0072 0.1867 -0.0073 0.063 Uiso 1 1 calc R . .
C36 C 0.0786(8) 0.3347(10) 0.0154(6) 0.047(3) Uani 1 1 d . . .
H36 H 0.0477 0.3927 -0.0141 0.057 Uiso 1 1 calc R . .
C37 C 0.6650(8) 0.8365(12) 0.2499(5) 0.063(4) Uani 1 1 d . . .
H37A H 0.6448 0.9253 0.2388 0.075 Uiso 1 1 calc R . .
H37B H 0.6119 0.7799 0.2439 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.7131(2) 0.8330(3) 0.32709(16) 0.0657(11) Uani 1 1 d . . .
Cl2 Cl 0.7391(2) 0.7856(4) 0.19903(16) 0.0730(11) Uani 1 1 d . . .
C38 C 0.5814(13) 0.1017(19) 0.3580(11) 0.102(8) Uani 0.75 1 d P . .
H38A H 0.6099 0.0993 0.3204 0.122 Uiso 0.75 1 calc PR . .
H38B H 0.6288 0.0965 0.3948 0.122 Uiso 0.75 1 calc PR . .
Cl3 Cl 0.5053(4) -0.0310(6) 0.3577(3) 0.0909(19) Uani 0.75 1 d P . .
Cl4 Cl 0.5189(4) 0.2489(5) 0.3600(2) 0.096(2) Uani 0.75 1 d P . .


_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 C22 1.999(9) . ?
Ir1 C11 2.021(10) . ?
Ir1 N1 2.022(7) . ?
Ir1 N2 2.033(7) . ?
Ir1 N3 2.088(7) . ?
Ir1 N5 2.147(8) . ?
N1 C1 1.335(11) . ?
N1 C5 1.377(12) . ?
N2 C12 1.347(11) . ?
N2 C16 1.356(11) . ?
N3 C23 1.342(11) . ?
N3 N4 1.374(9) . ?
N4 C25 1.343(12) . ?
N5 C30 1.348(12) . ?
N5 C26 1.361(11) . ?
C1 C2 1.383(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.341(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(13) . ?
C6 C7 1.407(13) . ?
C6 C11 1.429(13) . ?
C7 C8 1.371(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(12) . ?
C10 H10 0.9500 . ?
C12 C13 1.351(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.345(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.428(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.483(13) . ?
C17 C18 1.388(14) . ?
C17 C22 1.432(13) . ?
C18 C19 1.364(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(12) . ?
C21 H21 0.9500 . ?
C23 C24 1.403(14) . ?
C23 C26 1.460(14) . ?
C24 C25 1.370(13) . ?
C24 H24 0.9500 . ?
C25 C31 1.496(14) . ?
C26 C27 1.403(13) . ?
C27 C28 1.386(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.349(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.373(14) . ?
C31 C32 1.411(14) . ?
C32 C33 1.388(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.354(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Cl1 1.728(12) . ?
C37 Cl2 1.784(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 Cl3 1.80(2) . ?
C38 Cl4 1.803(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 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
C22 Ir1 C11 87.4(4) . . ?
C22 Ir1 N1 92.9(4) . . ?
C11 Ir1 N1 81.5(4) . . ?
C22 Ir1 N2 81.6(4) . . ?
C11 Ir1 N2 93.3(4) . . ?
N1 Ir1 N2 172.6(3) . . ?
C22 Ir1 N3 99.2(3) . . ?
C11 Ir1 N3 172.9(4) . . ?
N1 Ir1 N3 95.4(3) . . ?
N2 Ir1 N3 90.3(3) . . ?
C22 Ir1 N5 174.2(4) . . ?
C11 Ir1 N5 97.9(4) . . ?
N1 Ir1 N5 90.3(3) . . ?
N2 Ir1 N5 95.6(3) . . ?
N3 Ir1 N5 75.6(3) . . ?
C1 N1 C5 117.7(8) . . ?
C1 N1 Ir1 125.9(7) . . ?
C5 N1 Ir1 116.1(6) . . ?
C12 N2 C16 118.1(8) . . ?
C12 N2 Ir1 126.6(7) . . ?
C16 N2 Ir1 115.1(6) . . ?
C23 N3 N4 108.5(8) . . ?
C23 N3 Ir1 118.8(7) . . ?
N4 N3 Ir1 132.7(6) . . ?
C25 N4 N3 105.7(8) . . ?
C30 N5 C26 117.4(9) . . ?
C30 N5 Ir1 126.6(7) . . ?
C26 N5 Ir1 115.8(6) . . ?
N1 C1 C2 123.3(10) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.5(10) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 118.2(10) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 121.6(11) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
N1 C5 C4 120.6(10) . . ?
N1 C5 C6 113.3(8) . . ?
C4 C5 C6 126.1(10) . . ?
C7 C6 C11 120.4(9) . . ?
C7 C6 C5 123.5(10) . . ?
C11 C6 C5 116.1(9) . . ?
C8 C7 C6 120.4(10) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.9(10) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.1(10) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 122.7(10) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C6 117.4(9) . . ?
C10 C11 Ir1 129.9(8) . . ?
C6 C11 Ir1 112.6(7) . . ?
N2 C12 C13 123.4(10) . . ?
N2 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C14 C13 C12 120.1(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.4(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.5(10) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N2 C16 C15 119.4(9) . . ?
N2 C16 C17 115.4(9) . . ?
C15 C16 C17 125.1(10) . . ?
C18 C17 C22 121.6(10) . . ?
C18 C17 C16 125.0(10) . . ?
C22 C17 C16 113.3(9) . . ?
C19 C18 C17 121.2(10) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.0(10) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 119.4(10) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 123.9(10) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C17 114.8(9) . . ?
C21 C22 Ir1 130.8(8) . . ?
C17 C22 Ir1 114.4(7) . . ?
N3 C23 C24 110.3(9) . . ?
N3 C23 C26 114.7(9) . . ?
C24 C23 C26 135.0(9) . . ?
C25 C24 C23 102.5(10) . . ?
C25 C24 H24 128.8 . . ?
C23 C24 H24 128.8 . . ?
N4 C25 C24 113.0(10) . . ?
N4 C25 C31 120.1(9) . . ?
C24 C25 C31 126.9(10) . . ?
N5 C26 C27 121.0(9) . . ?
N5 C26 C23 115.1(9) . . ?
C27 C26 C23 123.9(10) . . ?
C28 C27 C26 119.4(10) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 118.2(11) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C30 C29 C28 120.5(11) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N5 C30 C29 123.4(10) . . ?
N5 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C36 C31 C32 117.2(10) . . ?
C36 C31 C25 123.0(10) . . ?
C32 C31 C25 119.7(10) . . ?
C33 C32 C31 119.8(11) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.9(11) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.3(11) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.6(11) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 122.1(11) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
Cl1 C37 Cl2 113.1(7) . . ?
Cl1 C37 H37A 109.0 . . ?
Cl2 C37 H37A 109.0 . . ?
Cl1 C37 H37B 109.0 . . ?
Cl2 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
Cl3 C38 Cl4 107.9(11) . . ?
Cl3 C38 H38A 110.1 . . ?
Cl4 C38 H38A 110.1 . . ?
Cl3 C38 H38B 110.1 . . ?
Cl4 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?

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
C22 Ir1 N1 C1 -91.4(8) . . . . ?
C11 Ir1 N1 C1 -178.3(9) . . . . ?
N3 Ir1 N1 C1 8.1(8) . . . . ?
N5 Ir1 N1 C1 83.7(8) . . . . ?
C22 Ir1 N1 C5 82.2(7) . . . . ?
C11 Ir1 N1 C5 -4.8(7) . . . . ?
N3 Ir1 N1 C5 -178.3(7) . . . . ?
N5 Ir1 N1 C5 -102.7(7) . . . . ?
C22 Ir1 N2 C12 -176.8(8) . . . . ?
C11 Ir1 N2 C12 -89.9(8) . . . . ?
N3 Ir1 N2 C12 84.0(8) . . . . ?
N5 Ir1 N2 C12 8.4(8) . . . . ?
C22 Ir1 N2 C16 -1.2(7) . . . . ?
C11 Ir1 N2 C16 85.7(7) . . . . ?
N3 Ir1 N2 C16 -100.5(7) . . . . ?
N5 Ir1 N2 C16 -176.1(7) . . . . ?
C22 Ir1 N3 C23 -175.5(7) . . . . ?
N1 Ir1 N3 C23 90.6(7) . . . . ?
N2 Ir1 N3 C23 -94.0(7) . . . . ?
N5 Ir1 N3 C23 1.7(7) . . . . ?
C22 Ir1 N3 N4 5.1(8) . . . . ?
N1 Ir1 N3 N4 -88.7(8) . . . . ?
N2 Ir1 N3 N4 86.6(8) . . . . ?
N5 Ir1 N3 N4 -177.7(8) . . . . ?
C23 N3 N4 C25 0.3(10) . . . . ?
Ir1 N3 N4 C25 179.7(7) . . . . ?
C11 Ir1 N5 C30 -2.7(9) . . . . ?
N1 Ir1 N5 C30 78.8(8) . . . . ?
N2 Ir1 N5 C30 -96.8(8) . . . . ?
N3 Ir1 N5 C30 174.3(9) . . . . ?
C11 Ir1 N5 C26 -177.6(7) . . . . ?
N1 Ir1 N5 C26 -96.1(7) . . . . ?
N2 Ir1 N5 C26 88.3(7) . . . . ?
N3 Ir1 N5 C26 -0.6(6) . . . . ?
C5 N1 C1 C2 -1.4(15) . . . . ?
Ir1 N1 C1 C2 172.1(8) . . . . ?
N1 C1 C2 C3 -1.5(16) . . . . ?
C1 C2 C3 C4 1.9(16) . . . . ?
C2 C3 C4 C5 0.5(17) . . . . ?
C1 N1 C5 C4 3.9(14) . . . . ?
Ir1 N1 C5 C4 -170.2(8) . . . . ?
C1 N1 C5 C6 -178.6(9) . . . . ?
Ir1 N1 C5 C6 7.3(11) . . . . ?
C3 C4 C5 N1 -3.5(16) . . . . ?
C3 C4 C5 C6 179.3(10) . . . . ?
N1 C5 C6 C7 174.5(10) . . . . ?
C4 C5 C6 C7 -8.2(17) . . . . ?
N1 C5 C6 C11 -6.3(13) . . . . ?
C4 C5 C6 C11 171.0(10) . . . . ?
C11 C6 C7 C8 -1.9(17) . . . . ?
C5 C6 C7 C8 177.3(10) . . . . ?
C6 C7 C8 C9 2.7(17) . . . . ?
C7 C8 C9 C10 -1.0(16) . . . . ?
C8 C9 C10 C11 -1.7(16) . . . . ?
C9 C10 C11 C6 2.5(16) . . . . ?
C9 C10 C11 Ir1 179.6(8) . . . . ?
C7 C6 C11 C10 -0.7(15) . . . . ?
C5 C6 C11 C10 -179.9(9) . . . . ?
C7 C6 C11 Ir1 -178.3(8) . . . . ?
C5 C6 C11 Ir1 2.5(12) . . . . ?
C22 Ir1 C11 C10 90.6(10) . . . . ?
N1 Ir1 C11 C10 -176.1(10) . . . . ?
N2 Ir1 C11 C10 9.1(10) . . . . ?
N5 Ir1 C11 C10 -87.0(10) . . . . ?
C22 Ir1 C11 C6 -92.2(8) . . . . ?
N1 Ir1 C11 C6 1.1(7) . . . . ?
N2 Ir1 C11 C6 -173.6(7) . . . . ?
N5 Ir1 C11 C6 90.2(7) . . . . ?
C16 N2 C12 C13 1.2(14) . . . . ?
Ir1 N2 C12 C13 176.7(8) . . . . ?
N2 C12 C13 C14 -2.3(16) . . . . ?
C12 C13 C14 C15 2.2(17) . . . . ?
C13 C14 C15 C16 -1.2(16) . . . . ?
C12 N2 C16 C15 -0.2(14) . . . . ?
Ir1 N2 C16 C15 -176.2(7) . . . . ?
C12 N2 C16 C17 179.6(8) . . . . ?
Ir1 N2 C16 C17 3.6(11) . . . . ?
C14 C15 C16 N2 0.2(15) . . . . ?
C14 C15 C16 C17 -179.5(9) . . . . ?
N2 C16 C17 C18 179.4(10) . . . . ?
C15 C16 C17 C18 -0.8(17) . . . . ?
N2 C16 C17 C22 -4.9(12) . . . . ?
C15 C16 C17 C22 174.9(9) . . . . ?
C22 C17 C18 C19 3.1(17) . . . . ?
C16 C17 C18 C19 178.5(10) . . . . ?
C17 C18 C19 C20 -4.2(18) . . . . ?
C18 C19 C20 C21 3.1(17) . . . . ?
C19 C20 C21 C22 -0.9(17) . . . . ?
C20 C21 C22 C17 -0.2(15) . . . . ?
C20 C21 C22 Ir1 179.1(8) . . . . ?
C18 C17 C22 C21 -0.9(15) . . . . ?
C16 C17 C22 C21 -176.8(8) . . . . ?
C18 C17 C22 Ir1 179.7(8) . . . . ?
C16 C17 C22 Ir1 3.8(11) . . . . ?
C11 Ir1 C22 C21 85.4(10) . . . . ?
N1 Ir1 C22 C21 4.0(10) . . . . ?
N2 Ir1 C22 C21 179.1(10) . . . . ?
N3 Ir1 C22 C21 -91.9(10) . . . . ?
C11 Ir1 C22 C17 -95.3(8) . . . . ?
N1 Ir1 C22 C17 -176.7(7) . . . . ?
N2 Ir1 C22 C17 -1.5(7) . . . . ?
N3 Ir1 C22 C17 87.4(7) . . . . ?
N4 N3 C23 C24 -0.3(11) . . . . ?
Ir1 N3 C23 C24 -179.8(6) . . . . ?
N4 N3 C23 C26 177.1(8) . . . . ?
Ir1 N3 C23 C26 -2.4(11) . . . . ?
N3 C23 C24 C25 0.2(12) . . . . ?
C26 C23 C24 C25 -176.5(11) . . . . ?
N3 N4 C25 C24 -0.2(11) . . . . ?
N3 N4 C25 C31 178.0(8) . . . . ?
C23 C24 C25 N4 0.0(12) . . . . ?
C23 C24 C25 C31 -178.1(10) . . . . ?
C30 N5 C26 C27 3.8(14) . . . . ?
Ir1 N5 C26 C27 179.2(7) . . . . ?
C30 N5 C26 C23 -175.8(8) . . . . ?
Ir1 N5 C26 C23 -0.4(11) . . . . ?
N3 C23 C26 N5 1.8(13) . . . . ?
C24 C23 C26 N5 178.4(11) . . . . ?
N3 C23 C26 C27 -177.8(9) . . . . ?
C24 C23 C26 C27 -1.2(19) . . . . ?
N5 C26 C27 C28 -2.2(15) . . . . ?
C23 C26 C27 C28 177.3(9) . . . . ?
C26 C27 C28 C29 1.0(15) . . . . ?
C27 C28 C29 C30 -1.4(16) . . . . ?
C26 N5 C30 C29 -4.4(15) . . . . ?
Ir1 N5 C30 C29 -179.2(7) . . . . ?
C28 C29 C30 N5 3.2(16) . . . . ?
N4 C25 C31 C36 175.4(10) . . . . ?
C24 C25 C31 C36 -6.7(18) . . . . ?
N4 C25 C31 C32 -1.8(15) . . . . ?
C24 C25 C31 C32 176.1(10) . . . . ?
C36 C31 C32 C33 2.9(16) . . . . ?
C25 C31 C32 C33 -179.8(10) . . . . ?
C31 C32 C33 C34 -0.3(17) . . . . ?
C32 C33 C34 C35 -1.8(18) . . . . ?
C33 C34 C35 C36 1.1(19) . . . . ?
C32 C31 C36 C35 -3.5(18) . . . . ?
C25 C31 C36 C35 179.2(11) . . . . ?
C34 C35 C36 C31 2(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.189

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15084
_database_code_depnum_ccdc_archive 'CCDC 2014699'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C32 H25 Ir N7), 2(F6 P), C H2 Cl2, H2 O'
_chemical_formula_sum            'C65 H54 Cl2 F12 Ir2 N14 O P2'
_chemical_formula_weight         1792.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   19.438(3)
_cell_length_b                   16.341(3)
_cell_length_c                   21.309(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.081(3)
_cell_angle_gamma                90.00
_cell_volume                     6504.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    833
_cell_measurement_theta_min      2.359
_cell_measurement_theta_max      28.346

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 8010 reflections(SADABS);Rint 0.0723 before
correction and 0.0585 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33347
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1173
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12730
_reflns_number_gt                8554
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0157P)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         12730
_refine_ls_number_parameters     880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_restrained_S_all      0.833
_refine_ls_shift/su_max          0.002
_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 0.904900(13) 0.209036(16) 0.967680(13) 0.02489(8) Uani 1 1 d . . .
N1 N 0.8622(3) 0.1086(4) 0.9959(3) 0.0308(14) Uani 1 1 d . . .
N2 N 0.8370(3) 0.1201(4) 1.0493(3) 0.0361(16) Uani 1 1 d . . .
N3 N 0.9566(3) 0.3118(3) 0.9549(3) 0.0310(14) Uani 1 1 d . . .
N4 N 1.0225(3) 0.3209(4) 0.9978(3) 0.0308(14) Uani 1 1 d . . .
N5 N 0.8144(3) 0.2223(3) 0.8856(3) 0.0261(13) Uani 1 1 d . . .
N6 N 0.7472(3) 0.2523(3) 0.8735(3) 0.0281(14) Uani 1 1 d . . .
H6 H 0.7324 0.2837 0.9007 0.034 Uiso 1 1 calc R . .
N7 N 0.9353(3) 0.1485(3) 0.8899(3) 0.0269(14) Uani 1 1 d . . .
C1 C 0.8587(3) 0.0286(5) 0.9837(4) 0.041(2) Uani 1 1 d . . .
H1 H 0.8734 0.0031 0.9495 0.049 Uiso 1 1 calc R . .
C2 C 0.8303(4) -0.0126(5) 1.0281(5) 0.052(2) Uani 1 1 d . . .
H2 H 0.8218 -0.0697 1.0298 0.063 Uiso 1 1 calc R . .
C3 C 0.8173(3) 0.0460(6) 1.0685(4) 0.051(2) Uani 1 1 d . . .
H3 H 0.7977 0.0371 1.1041 0.062 Uiso 1 1 calc R . .
C4 C 0.8338(3) 0.2020(5) 1.0700(4) 0.039(2) Uani 1 1 d . . .
C5 C 0.8636(3) 0.2584(5) 1.0355(3) 0.0316(18) Uani 1 1 d . . .
C6 C 0.8596(3) 0.3399(5) 1.0545(4) 0.042(2) Uani 1 1 d . . .
H6A H 0.8790 0.3819 1.0337 0.050 Uiso 1 1 calc R . .
C7 C 0.8279(4) 0.3607(6) 1.1031(5) 0.063(3) Uani 1 1 d . . .
H7 H 0.8252 0.4166 1.1145 0.075 Uiso 1 1 calc R . .
C8 C 0.8003(4) 0.3015(7) 1.1348(4) 0.064(3) Uani 1 1 d . . .
H8 H 0.7794 0.3168 1.1685 0.077 Uiso 1 1 calc R . .
C9 C 0.8026(4) 0.2224(6) 1.1188(4) 0.052(2) Uani 1 1 d . . .
H9 H 0.7832 0.1813 1.1405 0.062 Uiso 1 1 calc R . .
C10 C 0.9438(4) 0.3789(4) 0.9182(4) 0.0375(19) Uani 1 1 d . . .
H10 H 0.9015 0.3886 0.8838 0.045 Uiso 1 1 calc R . .
C11 C 1.0010(4) 0.4327(4) 0.9374(4) 0.043(2) Uani 1 1 d . . .
H11 H 1.0051 0.4852 0.9197 0.051 Uiso 1 1 calc R . .
C12 C 1.0504(4) 0.3943(4) 0.9874(4) 0.040(2) Uani 1 1 d . . .
H12 H 1.0960 0.4152 1.0105 0.048 Uiso 1 1 calc R . .
C13 C 1.0468(3) 0.2558(4) 1.0417(3) 0.0273(16) Uani 1 1 d . . .
C14 C 0.9982(3) 0.1929(4) 1.0371(3) 0.0234(16) Uani 1 1 d . . .
C15 C 1.0204(3) 0.1280(4) 1.0797(3) 0.0336(18) Uani 1 1 d . . .
H15 H 0.9893 0.0828 1.0781 0.040 Uiso 1 1 calc R . .
C16 C 1.0875(4) 0.1281(5) 1.1248(3) 0.0366(19) Uani 1 1 d . . .
H16 H 1.1010 0.0835 1.1543 0.044 Uiso 1 1 calc R . .
C17 C 1.1344(3) 0.1910(5) 1.1275(3) 0.039(2) Uani 1 1 d . . .
H17 H 1.1806 0.1894 1.1577 0.046 Uiso 1 1 calc R . .
C18 C 1.1143(3) 0.2569(5) 1.0860(3) 0.0359(19) Uani 1 1 d . . .
H18 H 1.1458 0.3018 1.0878 0.043 Uiso 1 1 calc R . .
C19 C 0.7048(3) 0.2279(4) 0.8136(3) 0.0264(16) Uani 1 1 d . . .
C20 C 0.7470(3) 0.1788(4) 0.7868(3) 0.0290(16) Uani 1 1 d . . .
H20 H 0.7330 0.1516 0.7458 0.035 Uiso 1 1 calc R . .
C21 C 0.8148(3) 0.1772(4) 0.8323(3) 0.0260(16) Uani 1 1 d . . .
C22 C 0.8832(3) 0.1405(4) 0.8324(3) 0.0274(16) Uani 1 1 d . . .
C23 C 0.8966(4) 0.1041(4) 0.7789(3) 0.0320(17) Uani 1 1 d . . .
H23 H 0.8594 0.0993 0.7393 0.038 Uiso 1 1 calc R . .
C24 C 0.9636(4) 0.0747(4) 0.7826(4) 0.042(2) Uani 1 1 d . . .
H24 H 0.9733 0.0493 0.7459 0.050 Uiso 1 1 calc R . .
C25 C 1.0163(4) 0.0824(4) 0.8401(4) 0.040(2) Uani 1 1 d . . .
H25 H 1.0634 0.0632 0.8437 0.048 Uiso 1 1 calc R . .
C26 C 1.0001(3) 0.1184(4) 0.8924(3) 0.0317(18) Uani 1 1 d . . .
H26 H 1.0367 0.1222 0.9324 0.038 Uiso 1 1 calc R . .
C27 C 0.6297(3) 0.2527(4) 0.7892(3) 0.0282(17) Uani 1 1 d . . .
C28 C 0.6026(3) 0.3239(4) 0.8080(3) 0.0361(18) Uani 1 1 d . . .
H28 H 0.6333 0.3585 0.8394 0.043 Uiso 1 1 calc R . .
C29 C 0.5318(4) 0.3457(5) 0.7819(4) 0.044(2) Uani 1 1 d . . .
H29 H 0.5140 0.3947 0.7957 0.052 Uiso 1 1 calc R . .
C30 C 0.4876(4) 0.2970(5) 0.7365(4) 0.045(2) Uani 1 1 d . . .
H30 H 0.4390 0.3126 0.7185 0.054 Uiso 1 1 calc R . .
C31 C 0.5121(4) 0.2257(5) 0.7163(3) 0.042(2) Uani 1 1 d . . .
H31 H 0.4808 0.1920 0.6846 0.050 Uiso 1 1 calc R . .
C32 C 0.5837(3) 0.2032(4) 0.7428(3) 0.0343(18) Uani 1 1 d . . .
H32 H 0.6010 0.1538 0.7292 0.041 Uiso 1 1 calc R . .
P1 P 0.76265(11) 0.51744(13) 0.86849(12) 0.0491(6) Uani 1 1 d . . .
F1 F 0.6802(2) 0.5084(3) 0.8626(2) 0.0599(13) Uani 1 1 d . . .
F2 F 0.7464(2) 0.4995(3) 0.7927(3) 0.0711(15) Uani 1 1 d . . .
F3 F 0.7732(3) 0.4238(3) 0.8848(4) 0.126(3) Uani 1 1 d . . .
F4 F 0.8449(2) 0.5284(3) 0.8728(3) 0.0742(16) Uani 1 1 d . . .
F5 F 0.7796(3) 0.5374(4) 0.9442(2) 0.098(2) Uani 1 1 d . . .
F6 F 0.7514(2) 0.6123(2) 0.8527(2) 0.0445(11) Uani 1 1 d . . .
Ir1A Ir 0.110698(13) 0.674937(15) 0.466949(13) 0.01959(7) Uani 1 1 d . . .
N1A N 0.0849(2) 0.6646(3) 0.5523(2) 0.0196(12) Uani 1 1 d . . .
N2A N 0.1402(3) 0.6722(3) 0.6066(3) 0.0255(13) Uani 1 1 d . . .
N3A N 0.1454(3) 0.6688(3) 0.3869(3) 0.0260(13) Uani 1 1 d . . .
N4A N 0.1594(3) 0.5914(3) 0.3689(3) 0.0246(13) Uani 1 1 d . . .
N5A N 0.0756(3) 0.7974(3) 0.4506(3) 0.0241(13) Uani 1 1 d . . .
N6A N 0.1017(3) 0.8731(3) 0.4677(2) 0.0216(12) Uani 1 1 d . . .
H6A1 H 0.1443 0.8830 0.4944 0.026 Uiso 1 1 calc R . .
N7A N 0.0029(2) 0.6643(3) 0.4038(2) 0.0197(12) Uani 1 1 d . . .
C1A C 0.0286(3) 0.6420(4) 0.5715(3) 0.0273(17) Uani 1 1 d . . .
H1A H -0.0176 0.6311 0.5431 0.033 Uiso 1 1 calc R . .
C2A C 0.0468(4) 0.6366(4) 0.6384(4) 0.0361(19) Uani 1 1 d . . .
H2A H 0.0158 0.6230 0.6644 0.043 Uiso 1 1 calc R . .
C3A C 0.1182(4) 0.6546(4) 0.6604(4) 0.0359(19) Uani 1 1 d . . .
H3A H 0.1467 0.6547 0.7046 0.043 Uiso 1 1 calc R . .
C4A C 0.2072(3) 0.6933(3) 0.5959(3) 0.0247(16) Uani 1 1 d . . .
C5A C 0.2068(3) 0.6972(3) 0.5303(3) 0.0202(15) Uani 1 1 d . . .
C6A C 0.2711(3) 0.7211(4) 0.5198(3) 0.0281(16) Uani 1 1 d . . .
H6A2 H 0.2742 0.7268 0.4763 0.034 Uiso 1 1 calc R . .
C7A C 0.3308(3) 0.7369(4) 0.5711(4) 0.040(2) Uani 1 1 d . . .
H7A H 0.3739 0.7542 0.5624 0.048 Uiso 1 1 calc R . .
C8A C 0.3287(4) 0.7278(4) 0.6345(4) 0.046(2) Uani 1 1 d . . .
H8A H 0.3708 0.7370 0.6692 0.055 Uiso 1 1 calc R . .
C9A C 0.2665(3) 0.7057(4) 0.6483(4) 0.0358(18) Uani 1 1 d . . .
H9A H 0.2643 0.6991 0.6920 0.043 Uiso 1 1 calc R . .
C10A C 0.1546(3) 0.7165(4) 0.3391(3) 0.0329(18) Uani 1 1 d . . .
H10A H 0.1479 0.7741 0.3373 0.039 Uiso 1 1 calc R . .
C11A C 0.1754(3) 0.6712(5) 0.2922(4) 0.0385(19) Uani 1 1 d . . .
H11A H 0.1861 0.6911 0.2541 0.046 Uiso 1 1 calc R . .
C12A C 0.1772(3) 0.5919(5) 0.3128(3) 0.0329(18) Uani 1 1 d . . .
H12A H 0.1889 0.5454 0.2910 0.040 Uiso 1 1 calc R . .
C13A C 0.1547(3) 0.5277(4) 0.4128(3) 0.0238(16) Uani 1 1 d . . .
C14A C 0.1348(3) 0.5545(4) 0.4679(3) 0.0169(14) Uani 1 1 d . . .
C15A C 0.1339(3) 0.4958(4) 0.5144(3) 0.0230(16) Uani 1 1 d . . .
H15A H 0.1219 0.5111 0.5531 0.028 Uiso 1 1 calc R . .
C16A C 0.1502(3) 0.4145(4) 0.5051(3) 0.0276(17) Uani 1 1 d . . .
H16A H 0.1484 0.3749 0.5373 0.033 Uiso 1 1 calc R . .
C17A C 0.1688(3) 0.3910(4) 0.4508(4) 0.0318(18) Uani 1 1 d . . .
H17A H 0.1802 0.3354 0.4454 0.038 Uiso 1 1 calc R . .
C18A C 0.1710(3) 0.4479(4) 0.4035(4) 0.0332(18) Uani 1 1 d . . .
H18A H 0.1837 0.4320 0.3653 0.040 Uiso 1 1 calc R . .
C19A C 0.0549(3) 0.9319(4) 0.4390(3) 0.0245(16) Uani 1 1 d . . .
C20A C -0.0042(3) 0.8927(4) 0.3998(3) 0.0236(16) Uani 1 1 d . . .
H20A H -0.0462 0.9173 0.3726 0.028 Uiso 1 1 calc R . .
C21A C 0.0105(3) 0.8092(4) 0.4088(3) 0.0230(15) Uani 1 1 d . . .
C22A C -0.0305(3) 0.7361(4) 0.3833(3) 0.0229(15) Uani 1 1 d . . .
C23A C -0.1001(3) 0.7388(4) 0.3427(3) 0.0300(17) Uani 1 1 d . . .
H23A H -0.1230 0.7898 0.3295 0.036 Uiso 1 1 calc R . .
C24A C -0.1353(3) 0.6668(4) 0.3218(3) 0.0311(17) Uani 1 1 d . . .
H24A H -0.1828 0.6675 0.2939 0.037 Uiso 1 1 calc R . .
C25A C -0.1013(3) 0.5937(4) 0.3417(3) 0.0258(16) Uani 1 1 d . . .
H25A H -0.1245 0.5430 0.3279 0.031 Uiso 1 1 calc R . .
C26A C -0.0323(3) 0.5961(4) 0.3822(3) 0.0249(16) Uani 1 1 d . . .
H26A H -0.0086 0.5455 0.3955 0.030 Uiso 1 1 calc R . .
C27A C 0.0684(3) 1.0198(4) 0.4520(3) 0.0229(15) Uani 1 1 d . . .
C28A C 0.1347(4) 1.0522(4) 0.4843(3) 0.0340(18) Uani 1 1 d . . .
H28A H 0.1748 1.0169 0.4986 0.041 Uiso 1 1 calc R . .
C29A C 0.1430(4) 1.1353(4) 0.4960(3) 0.0351(18) Uani 1 1 d . . .
H29A H 0.1886 1.1564 0.5188 0.042 Uiso 1 1 calc R . .
C30A C 0.0866(4) 1.1870(4) 0.4752(3) 0.0329(18) Uani 1 1 d . . .
H30A H 0.0929 1.2440 0.4837 0.040 Uiso 1 1 calc R . .
C31A C 0.0196(4) 1.1568(4) 0.4413(3) 0.0325(18) Uani 1 1 d . . .
H31A H -0.0197 1.1931 0.4259 0.039 Uiso 1 1 calc R . .
C32A C 0.0107(3) 1.0732(4) 0.4303(3) 0.0283(17) Uani 1 1 d . . .
H32A H -0.0351 1.0522 0.4078 0.034 Uiso 1 1 calc R . .
P1A P 0.30098(10) 0.49522(13) 0.76697(10) 0.0379(5) Uani 1 1 d . . .
F1A F 0.3438(2) 0.4865(3) 0.8418(2) 0.0737(16) Uani 1 1 d . . .
F2A F 0.3717(2) 0.5126(4) 0.7491(3) 0.105(2) Uani 1 1 d . . .
F3A F 0.2928(3) 0.5888(3) 0.7784(3) 0.0957(19) Uani 1 1 d . . .
F4A F 0.3071(3) 0.4021(3) 0.7546(3) 0.110(2) Uani 1 1 d . . .
F5A F 0.2291(2) 0.4774(3) 0.7852(2) 0.0851(18) Uani 1 1 d . . .
F6A F 0.2566(2) 0.5054(3) 0.6930(2) 0.0699(15) Uani 1 1 d . . .
O1 O 0.2753(2) 0.3968(2) 0.9262(2) 0.0469(14) Uani 1 1 d . . .
H1B H 0.2614 0.4129 0.9586 0.056 Uiso 1 1 d R . .
H1C H 0.2828 0.4189 0.8914 0.056 Uiso 1 1 d R . .
C33 C 0.0653(2) 0.4161(2) 0.8057(2) 0.060(2) Uani 1 1 d R . .
H33A H 0.0817 0.4141 0.8540 0.072 Uiso 1 1 calc R . .
H33B H 0.1079 0.4106 0.7891 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.00627(11) 0.33354(14) 0.77655(11) 0.0636(6) Uani 1 1 d . . .
Cl2 Cl 0.02441(18) 0.50901(16) 0.78125(14) 0.1045(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 N1 2.005(6) . ?
Ir1 C5 2.008(7) . ?
Ir1 N3 2.014(5) . ?
Ir1 C14 2.015(6) . ?
Ir1 N5 2.121(5) . ?
Ir1 N7 2.148(5) . ?
N1 C1 1.331(8) . ?
N1 N2 1.370(7) . ?
N2 C3 1.366(9) . ?
N2 C4 1.417(9) . ?
N3 C10 1.330(8) . ?
N3 N4 1.360(7) . ?
N4 C12 1.360(8) . ?
N4 C13 1.408(8) . ?
N5 N6 1.351(6) . ?
N5 C21 1.356(8) . ?
N6 C19 1.373(8) . ?
N6 H6 0.8800 . ?
N7 C26 1.339(7) . ?
N7 C22 1.363(8) . ?
C1 C2 1.393(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.358(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.382(9) . ?
C4 C5 1.400(9) . ?
C5 C6 1.400(9) . ?
C6 C7 1.385(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.371(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.341(11) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.387(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.382(8) . ?
C13 C18 1.389(8) . ?
C14 C15 1.384(8) . ?
C15 C16 1.390(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.379(8) . ?
C19 C27 1.464(8) . ?
C20 C21 1.403(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.458(8) . ?
C22 C23 1.374(8) . ?
C23 C24 1.370(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.382(9) . ?
C27 C32 1.393(9) . ?
C28 C29 1.381(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.358(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
P1 F3 1.569(5) . ?
P1 F1 1.578(4) . ?
P1 F2 1.585(5) . ?
P1 F4 1.586(4) . ?
P1 F5 1.588(5) . ?
P1 F6 1.588(4) . ?
Ir1A N3A 2.004(5) . ?
Ir1A C5A 2.012(6) . ?
Ir1A C14A 2.022(6) . ?
Ir1A N1A 2.023(5) . ?
Ir1A N5A 2.113(5) . ?
Ir1A N7A 2.160(5) . ?
N1A C1A 1.323(7) . ?
N1A N2A 1.348(6) . ?
N2A C3A 1.363(8) . ?
N2A C4A 1.425(7) . ?
N3A C10A 1.334(8) . ?
N3A N4A 1.371(6) . ?
N4A C12A 1.333(8) . ?
N4A C13A 1.420(8) . ?
N5A C21A 1.345(7) . ?
N5A N6A 1.348(6) . ?
N6A C19A 1.348(7) . ?
N6A H6A1 0.8800 . ?
N7A C26A 1.322(7) . ?
N7A C22A 1.353(7) . ?
C1A C2A 1.375(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.368(9) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A C9A 1.379(8) . ?
C4A C5A 1.397(8) . ?
C5A C6A 1.387(8) . ?
C6A C7A 1.380(9) . ?
C6A H6A2 0.9500 . ?
C7A C8A 1.370(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.369(9) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.390(9) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.365(9) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.369(8) . ?
C13A C14A 1.403(8) . ?
C14A C15A 1.383(8) . ?
C15A C16A 1.392(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.359(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.382(9) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.378(8) . ?
C19A C27A 1.472(8) . ?
C20A C21A 1.396(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.455(8) . ?
C22A C23A 1.391(8) . ?
C23A C24A 1.372(8) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.375(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.380(8) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.387(8) . ?
C27A C32A 1.395(8) . ?
C28A C29A 1.382(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.357(9) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.392(9) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.389(8) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
P1A F2A 1.550(5) . ?
P1A F4A 1.554(5) . ?
P1A F3A 1.563(5) . ?
P1A F5A 1.577(5) . ?
P1A F6A 1.582(4) . ?
P1A F1A 1.587(5) . ?
O1 H1B 0.8494 . ?
O1 H1C 0.8716 . ?
C33 Cl2 1.727(5) . ?
C33 Cl1 1.769(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 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
N1 Ir1 C5 80.3(3) . . ?
N1 Ir1 N3 170.6(2) . . ?
C5 Ir1 N3 94.4(3) . . ?
N1 Ir1 C14 92.0(2) . . ?
C5 Ir1 C14 89.0(2) . . ?
N3 Ir1 C14 80.1(2) . . ?
N1 Ir1 N5 90.8(2) . . ?
C5 Ir1 N5 98.5(2) . . ?
N3 Ir1 N5 97.7(2) . . ?
C14 Ir1 N5 172.4(2) . . ?
N1 Ir1 N7 94.6(2) . . ?
C5 Ir1 N7 172.3(2) . . ?
N3 Ir1 N7 91.4(2) . . ?
C14 Ir1 N7 97.0(2) . . ?
N5 Ir1 N7 75.7(2) . . ?
C1 N1 N2 106.6(6) . . ?
C1 N1 Ir1 138.5(5) . . ?
N2 N1 Ir1 114.2(5) . . ?
C3 N2 N1 108.8(7) . . ?
C3 N2 C4 134.7(7) . . ?
N1 N2 C4 116.4(6) . . ?
C10 N3 N4 107.1(5) . . ?
C10 N3 Ir1 138.4(5) . . ?
N4 N3 Ir1 114.4(4) . . ?
C12 N4 N3 109.3(6) . . ?
C12 N4 C13 134.3(6) . . ?
N3 N4 C13 116.4(5) . . ?
N6 N5 C21 105.5(5) . . ?
N6 N5 Ir1 137.0(4) . . ?
C21 N5 Ir1 116.1(4) . . ?
N5 N6 C19 111.8(5) . . ?
N5 N6 H6 124.1 . . ?
C19 N6 H6 124.1 . . ?
C26 N7 C22 117.2(6) . . ?
C26 N7 Ir1 126.6(5) . . ?
C22 N7 Ir1 116.3(4) . . ?
N1 C1 C2 110.6(8) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 105.5(7) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
C2 C3 N2 108.5(8) . . ?
C2 C3 H3 125.7 . . ?
N2 C3 H3 125.7 . . ?
C9 C4 C5 124.6(8) . . ?
C9 C4 N2 121.9(8) . . ?
C5 C4 N2 113.5(7) . . ?
C4 C5 C6 114.3(7) . . ?
C4 C5 Ir1 114.8(5) . . ?
C6 C5 Ir1 131.0(6) . . ?
C7 C6 C5 121.4(8) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C8 C7 C6 120.8(9) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 118.4(9) . . ?
C8 C9 H9 120.8 . . ?
C4 C9 H9 120.8 . . ?
N3 C10 C11 110.1(7) . . ?
N3 C10 H10 124.9 . . ?
C11 C10 H10 124.9 . . ?
C12 C11 C10 105.8(7) . . ?
C12 C11 H11 127.1 . . ?
C10 C11 H11 127.1 . . ?
N4 C12 C11 107.7(6) . . ?
N4 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C14 C13 C18 123.8(7) . . ?
C14 C13 N4 114.7(5) . . ?
C18 C13 N4 121.5(6) . . ?
C13 C14 C15 116.1(6) . . ?
C13 C14 Ir1 114.4(5) . . ?
C15 C14 Ir1 129.5(5) . . ?
C14 C15 C16 121.1(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.1(7) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 118.2(7) . . ?
C17 C18 H18 120.9 . . ?
C13 C18 H18 120.9 . . ?
N6 C19 C20 106.3(6) . . ?
N6 C19 C27 122.2(6) . . ?
C20 C19 C27 131.5(6) . . ?
C19 C20 C21 106.1(6) . . ?
C19 C20 H20 126.9 . . ?
C21 C20 H20 126.9 . . ?
N5 C21 C20 110.2(6) . . ?
N5 C21 C22 116.0(6) . . ?
C20 C21 C22 133.7(7) . . ?
N7 C22 C23 121.6(6) . . ?
N7 C22 C21 114.4(6) . . ?
C23 C22 C21 123.9(6) . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.0(7) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 118.9(7) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N7 C26 C25 123.4(6) . . ?
N7 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C28 C27 C32 118.3(6) . . ?
C28 C27 C19 123.5(6) . . ?
C32 C27 C19 118.2(6) . . ?
C29 C28 C27 121.2(7) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.9(7) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 119.3(7) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 120.4(7) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
F3 P1 F1 89.7(3) . . ?
F3 P1 F2 91.3(3) . . ?
F1 P1 F2 89.4(2) . . ?
F3 P1 F4 91.7(3) . . ?
F1 P1 F4 178.4(3) . . ?
F2 P1 F4 89.6(3) . . ?
F3 P1 F5 89.9(4) . . ?
F1 P1 F5 91.2(3) . . ?
F2 P1 F5 178.7(3) . . ?
F4 P1 F5 89.7(3) . . ?
F3 P1 F6 179.3(4) . . ?
F1 P1 F6 89.9(2) . . ?
F2 P1 F6 89.3(3) . . ?
F4 P1 F6 88.8(2) . . ?
F5 P1 F6 89.6(3) . . ?
N3A Ir1A C5A 96.4(2) . . ?
N3A Ir1A C14A 80.1(2) . . ?
C5A Ir1A C14A 90.0(2) . . ?
N3A Ir1A N1A 170.79(19) . . ?
C5A Ir1A N1A 80.0(2) . . ?
C14A Ir1A N1A 91.4(2) . . ?
N3A Ir1A N5A 94.4(2) . . ?
C5A Ir1A N5A 97.8(2) . . ?
C14A Ir1A N5A 170.9(2) . . ?
N1A Ir1A N5A 94.51(19) . . ?
N3A Ir1A N7A 87.88(19) . . ?
C5A Ir1A N7A 172.9(2) . . ?
C14A Ir1A N7A 96.3(2) . . ?
N1A Ir1A N7A 96.56(19) . . ?
N5A Ir1A N7A 76.15(18) . . ?
C1A N1A N2A 107.0(5) . . ?
C1A N1A Ir1A 137.1(5) . . ?
N2A N1A Ir1A 115.2(4) . . ?
N1A N2A C3A 109.9(5) . . ?
N1A N2A C4A 115.6(5) . . ?
C3A N2A C4A 134.4(6) . . ?
C10A N3A N4A 104.3(6) . . ?
C10A N3A Ir1A 140.3(5) . . ?
N4A N3A Ir1A 115.1(4) . . ?
C12A N4A N3A 111.5(6) . . ?
C12A N4A C13A 132.5(6) . . ?
N3A N4A C13A 116.0(5) . . ?
C21A N5A N6A 105.2(5) . . ?
C21A N5A Ir1A 116.5(4) . . ?
N6A N5A Ir1A 138.1(4) . . ?
C19A N6A N5A 112.0(5) . . ?
C19A N6A H6A1 124.0 . . ?
N5A N6A H6A1 124.0 . . ?
C26A N7A C22A 117.6(5) . . ?
C26A N7A Ir1A 127.2(4) . . ?
C22A N7A Ir1A 115.3(4) . . ?
N1A C1A C2A 110.0(6) . . ?
N1A C1A H1A 125.0 . . ?
C2A C1A H1A 125.0 . . ?
C3A C2A C1A 106.6(6) . . ?
C3A C2A H2A 126.7 . . ?
C1A C2A H2A 126.7 . . ?
N2A C3A C2A 106.4(6) . . ?
N2A C3A H3A 126.8 . . ?
C2A C3A H3A 126.8 . . ?
C9A C4A C5A 125.1(6) . . ?
C9A C4A N2A 120.2(6) . . ?
C5A C4A N2A 114.7(5) . . ?
C6A C5A C4A 114.8(6) . . ?
C6A C5A Ir1A 130.8(5) . . ?
C4A C5A Ir1A 114.3(4) . . ?
C7A C6A C5A 121.5(7) . . ?
C7A C6A H6A2 119.2 . . ?
C5A C6A H6A2 119.2 . . ?
C8A C7A C6A 120.8(7) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C9A C8A C7A 120.6(7) . . ?
C9A C8A H8A 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C8A C9A C4A 117.1(7) . . ?
C8A C9A H9A 121.5 . . ?
C4A C9A H9A 121.5 . . ?
N3A C10A C11A 111.3(7) . . ?
N3A C10A H10A 124.3 . . ?
C11A C10A H10A 124.3 . . ?
C12A C11A C10A 105.2(7) . . ?
C12A C11A H11A 127.4 . . ?
C10A C11A H11A 127.4 . . ?
N4A C12A C11A 107.7(7) . . ?
N4A C12A H12A 126.2 . . ?
C11A C12A H12A 126.2 . . ?
C18A C13A C14A 123.2(6) . . ?
C18A C13A N4A 122.8(6) . . ?
C14A C13A N4A 113.9(6) . . ?
C15A C14A C13A 116.3(6) . . ?
C15A C14A Ir1A 129.3(5) . . ?
C13A C14A Ir1A 114.4(4) . . ?
C14A C15A C16A 120.8(6) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A H15A 119.6 . . ?
C17A C16A C15A 121.0(6) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C16A C17A C18A 120.1(6) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A C17A 118.6(7) . . ?
C13A C18A H18A 120.7 . . ?
C17A C18A H18A 120.7 . . ?
N6A C19A C20A 106.7(5) . . ?
N6A C19A C27A 123.2(6) . . ?
C20A C19A C27A 130.0(6) . . ?
C19A C20A C21A 105.5(6) . . ?
C19A C20A H20A 127.3 . . ?
C21A C20A H20A 127.3 . . ?
N5A C21A C20A 110.5(5) . . ?
N5A C21A C22A 116.5(5) . . ?
C20A C21A C22A 133.0(6) . . ?
N7A C22A C23A 121.7(6) . . ?
N7A C22A C21A 115.3(5) . . ?
C23A C22A C21A 122.9(6) . . ?
C24A C23A C22A 119.1(6) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C23A C24A C25A 119.5(6) . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A H24A 120.3 . . ?
C24A C25A C26A 118.0(6) . . ?
C24A C25A H25A 121.0 . . ?
C26A C25A H25A 121.0 . . ?
N7A C26A C25A 124.2(6) . . ?
N7A C26A H26A 117.9 . . ?
C25A C26A H26A 117.9 . . ?
C28A C27A C32A 118.5(6) . . ?
C28A C27A C19A 123.9(6) . . ?
C32A C27A C19A 117.6(6) . . ?
C29A C28A C27A 120.7(6) . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C30A C29A C28A 120.6(6) . . ?
C30A C29A H29A 119.7 . . ?
C28A C29A H29A 119.7 . . ?
C29A C30A C31A 120.3(6) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A H30A 119.9 . . ?
C32A C31A C30A 119.4(6) . . ?
C32A C31A H31A 120.3 . . ?
C30A C31A H31A 120.3 . . ?
C31A C32A C27A 120.6(6) . . ?
C31A C32A H32A 119.7 . . ?
C27A C32A H32A 119.7 . . ?
F2A P1A F4A 91.3(3) . . ?
F2A P1A F3A 89.6(3) . . ?
F4A P1A F3A 178.6(3) . . ?
F2A P1A F5A 179.9(4) . . ?
F4A P1A F5A 88.6(3) . . ?
F3A P1A F5A 90.4(3) . . ?
F2A P1A F6A 90.7(3) . . ?
F4A P1A F6A 88.9(3) . . ?
F3A P1A F6A 90.1(3) . . ?
F5A P1A F6A 89.3(3) . . ?
F2A P1A F1A 90.5(3) . . ?
F4A P1A F1A 92.2(3) . . ?
F3A P1A F1A 88.8(3) . . ?
F5A P1A F1A 89.4(3) . . ?
F6A P1A F1A 178.3(3) . . ?
H1B O1 H1C 136.6 . . ?
Cl2 C33 Cl1 111.4(2) . . ?
Cl2 C33 H33A 109.4 . . ?
Cl1 C33 H33A 109.4 . . ?
Cl2 C33 H33B 109.4 . . ?
Cl1 C33 H33B 109.4 . . ?
H33A C33 H33B 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
C5 Ir1 N1 C1 -176.5(7) . . . . ?
C14 Ir1 N1 C1 -87.8(7) . . . . ?
N5 Ir1 N1 C1 85.1(7) . . . . ?
N7 Ir1 N1 C1 9.3(7) . . . . ?
C5 Ir1 N1 N2 -8.1(4) . . . . ?
C14 Ir1 N1 N2 80.5(4) . . . . ?
N5 Ir1 N1 N2 -106.5(4) . . . . ?
N7 Ir1 N1 N2 177.7(4) . . . . ?
C1 N1 N2 C3 -0.9(7) . . . . ?
Ir1 N1 N2 C3 -172.9(4) . . . . ?
C1 N1 N2 C4 -178.1(5) . . . . ?
Ir1 N1 N2 C4 9.9(6) . . . . ?
C5 Ir1 N3 C10 -88.9(7) . . . . ?
C14 Ir1 N3 C10 -177.1(8) . . . . ?
N5 Ir1 N3 C10 10.3(7) . . . . ?
N7 Ir1 N3 C10 86.1(7) . . . . ?
C5 Ir1 N3 N4 85.5(4) . . . . ?
C14 Ir1 N3 N4 -2.7(4) . . . . ?
N5 Ir1 N3 N4 -175.3(4) . . . . ?
N7 Ir1 N3 N4 -99.5(4) . . . . ?
C10 N3 N4 C12 -0.1(7) . . . . ?
Ir1 N3 N4 C12 -176.3(4) . . . . ?
C10 N3 N4 C13 -179.9(5) . . . . ?
Ir1 N3 N4 C13 4.0(7) . . . . ?
N1 Ir1 N5 N6 80.4(6) . . . . ?
C5 Ir1 N5 N6 0.1(6) . . . . ?
N3 Ir1 N5 N6 -95.6(6) . . . . ?
N7 Ir1 N5 N6 174.9(6) . . . . ?
N1 Ir1 N5 C21 -83.6(5) . . . . ?
C5 Ir1 N5 C21 -163.9(5) . . . . ?
N3 Ir1 N5 C21 100.5(5) . . . . ?
N7 Ir1 N5 C21 11.0(4) . . . . ?
C21 N5 N6 C19 -0.3(7) . . . . ?
Ir1 N5 N6 C19 -165.4(5) . . . . ?
N1 Ir1 N7 C26 -97.4(5) . . . . ?
N3 Ir1 N7 C26 75.4(5) . . . . ?
C14 Ir1 N7 C26 -4.7(6) . . . . ?
N5 Ir1 N7 C26 173.0(6) . . . . ?
N1 Ir1 N7 C22 82.9(5) . . . . ?
N3 Ir1 N7 C22 -104.4(5) . . . . ?
C14 Ir1 N7 C22 175.5(5) . . . . ?
N5 Ir1 N7 C22 -6.8(4) . . . . ?
N2 N1 C1 C2 0.9(7) . . . . ?
Ir1 N1 C1 C2 169.8(5) . . . . ?
N1 C1 C2 C3 -0.6(8) . . . . ?
C1 C2 C3 N2 0.0(8) . . . . ?
N1 N2 C3 C2 0.5(8) . . . . ?
C4 N2 C3 C2 177.1(7) . . . . ?
C3 N2 C4 C9 -3.2(11) . . . . ?
N1 N2 C4 C9 173.2(6) . . . . ?
C3 N2 C4 C5 178.1(7) . . . . ?
N1 N2 C4 C5 -5.6(8) . . . . ?
C9 C4 C5 C6 0.1(10) . . . . ?
N2 C4 C5 C6 178.8(5) . . . . ?
C9 C4 C5 Ir1 179.9(5) . . . . ?
N2 C4 C5 Ir1 -1.4(7) . . . . ?
N1 Ir1 C5 C4 5.1(5) . . . . ?
N3 Ir1 C5 C4 -167.1(5) . . . . ?
C14 Ir1 C5 C4 -87.1(5) . . . . ?
N5 Ir1 C5 C4 94.4(5) . . . . ?
N1 Ir1 C5 C6 -175.1(6) . . . . ?
N3 Ir1 C5 C6 12.7(6) . . . . ?
C14 Ir1 C5 C6 92.7(6) . . . . ?
N5 Ir1 C5 C6 -85.8(6) . . . . ?
C4 C5 C6 C7 -0.5(9) . . . . ?
Ir1 C5 C6 C7 179.6(5) . . . . ?
C5 C6 C7 C8 1.0(11) . . . . ?
C6 C7 C8 C9 -1.0(12) . . . . ?
C7 C8 C9 C4 0.5(12) . . . . ?
C5 C4 C9 C8 0.0(11) . . . . ?
N2 C4 C9 C8 -178.7(6) . . . . ?
N4 N3 C10 C11 -0.6(8) . . . . ?
Ir1 N3 C10 C11 174.1(5) . . . . ?
N3 C10 C11 C12 1.0(8) . . . . ?
N3 N4 C12 C11 0.7(8) . . . . ?
C13 N4 C12 C11 -179.5(7) . . . . ?
C10 C11 C12 N4 -1.1(8) . . . . ?
C12 N4 C13 C14 177.1(7) . . . . ?
N3 N4 C13 C14 -3.2(8) . . . . ?
C12 N4 C13 C18 -2.2(11) . . . . ?
N3 N4 C13 C18 177.5(6) . . . . ?
C18 C13 C14 C15 -0.5(10) . . . . ?
N4 C13 C14 C15 -179.8(5) . . . . ?
C18 C13 C14 Ir1 -179.8(5) . . . . ?
N4 C13 C14 Ir1 0.9(7) . . . . ?
N1 Ir1 C14 C13 -174.0(5) . . . . ?
C5 Ir1 C14 C13 -93.7(5) . . . . ?
N3 Ir1 C14 C13 0.9(5) . . . . ?
N7 Ir1 C14 C13 91.2(5) . . . . ?
N1 Ir1 C14 C15 6.8(6) . . . . ?
C5 Ir1 C14 C15 87.1(6) . . . . ?
N3 Ir1 C14 C15 -178.3(6) . . . . ?
N7 Ir1 C14 C15 -88.1(6) . . . . ?
C13 C14 C15 C16 0.9(10) . . . . ?
Ir1 C14 C15 C16 -179.9(5) . . . . ?
C14 C15 C16 C17 -1.6(11) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C16 C17 C18 C13 -1.3(10) . . . . ?
C14 C13 C18 C17 0.7(10) . . . . ?
N4 C13 C18 C17 179.9(6) . . . . ?
N5 N6 C19 C20 0.9(7) . . . . ?
N5 N6 C19 C27 -179.8(5) . . . . ?
N6 C19 C20 C21 -1.1(7) . . . . ?
C27 C19 C20 C21 179.7(7) . . . . ?
N6 N5 C21 C20 -0.4(7) . . . . ?
Ir1 N5 C21 C20 168.3(4) . . . . ?
N6 N5 C21 C22 177.6(5) . . . . ?
Ir1 N5 C21 C22 -13.6(7) . . . . ?
C19 C20 C21 N5 1.0(7) . . . . ?
C19 C20 C21 C22 -176.6(7) . . . . ?
C26 N7 C22 C23 -0.9(9) . . . . ?
Ir1 N7 C22 C23 178.9(5) . . . . ?
C26 N7 C22 C21 -177.8(6) . . . . ?
Ir1 N7 C22 C21 2.0(7) . . . . ?
N5 C21 C22 N7 7.6(8) . . . . ?
C20 C21 C22 N7 -175.0(7) . . . . ?
N5 C21 C22 C23 -169.3(6) . . . . ?
C20 C21 C22 C23 8.1(12) . . . . ?
N7 C22 C23 C24 0.2(10) . . . . ?
C21 C22 C23 C24 176.8(6) . . . . ?
C22 C23 C24 C25 -0.2(11) . . . . ?
C23 C24 C25 C26 0.9(11) . . . . ?
C22 N7 C26 C25 1.7(10) . . . . ?
Ir1 N7 C26 C25 -178.1(5) . . . . ?
C24 C25 C26 N7 -1.7(11) . . . . ?
N6 C19 C27 C28 26.7(10) . . . . ?
C20 C19 C27 C28 -154.2(7) . . . . ?
N6 C19 C27 C32 -155.4(6) . . . . ?
C20 C19 C27 C32 23.7(11) . . . . ?
C32 C27 C28 C29 0.2(10) . . . . ?
C19 C27 C28 C29 178.0(6) . . . . ?
C27 C28 C29 C30 -0.5(11) . . . . ?
C28 C29 C30 C31 0.5(12) . . . . ?
C29 C30 C31 C32 -0.1(11) . . . . ?
C28 C27 C32 C31 0.2(10) . . . . ?
C19 C27 C32 C31 -177.7(6) . . . . ?
C30 C31 C32 C27 -0.2(10) . . . . ?
C5A Ir1A N1A C1A -172.7(6) . . . . ?
C14A Ir1A N1A C1A -82.9(6) . . . . ?
N5A Ir1A N1A C1A 90.1(6) . . . . ?
N7A Ir1A N1A C1A 13.6(6) . . . . ?
C5A Ir1A N1A N2A -3.4(4) . . . . ?
C14A Ir1A N1A N2A 86.4(4) . . . . ?
N5A Ir1A N1A N2A -100.5(4) . . . . ?
N7A Ir1A N1A N2A -177.1(4) . . . . ?
C1A N1A N2A C3A -0.3(7) . . . . ?
Ir1A N1A N2A C3A -172.8(4) . . . . ?
C1A N1A N2A C4A 177.6(5) . . . . ?
Ir1A N1A N2A C4A 5.2(6) . . . . ?
C5A Ir1A N3A C10A -92.2(7) . . . . ?
C14A Ir1A N3A C10A 178.9(7) . . . . ?
N5A Ir1A N3A C10A 6.2(7) . . . . ?
N7A Ir1A N3A C10A 82.2(7) . . . . ?
C5A Ir1A N3A N4A 95.6(4) . . . . ?
C14A Ir1A N3A N4A 6.7(4) . . . . ?
N5A Ir1A N3A N4A -166.0(4) . . . . ?
N7A Ir1A N3A N4A -90.1(4) . . . . ?
C10A N3A N4A C12A 0.6(6) . . . . ?
Ir1A N3A N4A C12A 175.5(4) . . . . ?
C10A N3A N4A C13A 178.8(5) . . . . ?
Ir1A N3A N4A C13A -6.3(6) . . . . ?
N3A Ir1A N5A C21A 82.7(5) . . . . ?
C5A Ir1A N5A C21A 179.8(5) . . . . ?
N1A Ir1A N5A C21A -99.7(5) . . . . ?
N7A Ir1A N5A C21A -4.1(4) . . . . ?
N3A Ir1A N5A N6A -92.5(6) . . . . ?
C5A Ir1A N5A N6A 4.6(6) . . . . ?
N1A Ir1A N5A N6A 85.1(6) . . . . ?
N7A Ir1A N5A N6A -179.2(6) . . . . ?
C21A N5A N6A C19A 1.0(7) . . . . ?
Ir1A N5A N6A C19A 176.5(5) . . . . ?
N3A Ir1A N7A C26A 86.2(5) . . . . ?
C14A Ir1A N7A C26A 6.4(5) . . . . ?
N1A Ir1A N7A C26A -85.7(5) . . . . ?
N5A Ir1A N7A C26A -178.7(5) . . . . ?
N3A Ir1A N7A C22A -91.8(4) . . . . ?
C14A Ir1A N7A C22A -171.6(4) . . . . ?
N1A Ir1A N7A C22A 96.3(4) . . . . ?
N5A Ir1A N7A C22A 3.2(4) . . . . ?
N2A N1A C1A C2A 1.3(7) . . . . ?
Ir1A N1A C1A C2A 171.3(4) . . . . ?
N1A C1A C2A C3A -1.8(8) . . . . ?
N1A N2A C3A C2A -0.8(7) . . . . ?
C4A N2A C3A C2A -178.2(6) . . . . ?
C1A C2A C3A N2A 1.6(7) . . . . ?
N1A N2A C4A C9A 177.5(5) . . . . ?
C3A N2A C4A C9A -5.2(11) . . . . ?
N1A N2A C4A C5A -4.4(8) . . . . ?
C3A N2A C4A C5A 172.9(6) . . . . ?
C9A C4A C5A C6A -4.5(9) . . . . ?
N2A C4A C5A C6A 177.4(5) . . . . ?
C9A C4A C5A Ir1A 179.5(5) . . . . ?
N2A C4A C5A Ir1A 1.5(7) . . . . ?
N3A Ir1A C5A C6A 14.4(6) . . . . ?
C14A Ir1A C5A C6A 94.4(6) . . . . ?
N1A Ir1A C5A C6A -174.2(6) . . . . ?
N5A Ir1A C5A C6A -80.9(6) . . . . ?
N3A Ir1A C5A C4A -170.5(4) . . . . ?
C14A Ir1A C5A C4A -90.5(5) . . . . ?
N1A Ir1A C5A C4A 0.9(4) . . . . ?
N5A Ir1A C5A C4A 94.2(4) . . . . ?
C4A C5A C6A C7A 2.0(9) . . . . ?
Ir1A C5A C6A C7A 177.0(5) . . . . ?
C5A C6A C7A C8A 1.2(11) . . . . ?
C6A C7A C8A C9A -2.2(11) . . . . ?
C7A C8A C9A C4A -0.1(11) . . . . ?
C5A C4A C9A C8A 3.7(10) . . . . ?
N2A C4A C9A C8A -178.4(6) . . . . ?
N4A N3A C10A C11A -1.1(7) . . . . ?
Ir1A N3A C10A C11A -173.9(5) . . . . ?
N3A C10A C11A C12A 1.2(7) . . . . ?
N3A N4A C12A C11A 0.2(7) . . . . ?
C13A N4A C12A C11A -177.7(6) . . . . ?
C10A C11A C12A N4A -0.8(7) . . . . ?
C12A N4A C13A C18A 1.5(10) . . . . ?
N3A N4A C13A C18A -176.3(5) . . . . ?
C12A N4A C13A C14A 178.9(6) . . . . ?
N3A N4A C13A C14A 1.2(7) . . . . ?
C18A C13A C14A C15A 1.5(9) . . . . ?
N4A C13A C14A C15A -176.0(5) . . . . ?
C18A C13A C14A Ir1A -178.1(5) . . . . ?
N4A C13A C14A Ir1A 4.4(6) . . . . ?
N3A Ir1A C14A C15A 174.5(5) . . . . ?
C5A Ir1A C14A C15A 77.9(5) . . . . ?
N1A Ir1A C14A C15A -2.0(5) . . . . ?
N7A Ir1A C14A C15A -98.8(5) . . . . ?
N3A Ir1A C14A C13A -6.0(4) . . . . ?
C5A Ir1A C14A C13A -102.6(4) . . . . ?
N1A Ir1A C14A C13A 177.5(4) . . . . ?
N7A Ir1A C14A C13A 80.7(4) . . . . ?
C13A C14A C15A C16A -1.6(8) . . . . ?
Ir1A C14A C15A C16A 177.9(4) . . . . ?
C14A C15A C16A C17A 1.2(9) . . . . ?
C15A C16A C17A C18A -0.5(10) . . . . ?
C14A C13A C18A C17A -0.9(9) . . . . ?
N4A C13A C18A C17A 176.3(6) . . . . ?
C16A C17A C18A C13A 0.3(10) . . . . ?
N5A N6A C19A C20A -1.4(7) . . . . ?
N5A N6A C19A C27A 176.6(5) . . . . ?
N6A C19A C20A C21A 1.2(7) . . . . ?
C27A C19A C20A C21A -176.6(6) . . . . ?
N6A N5A C21A C20A -0.2(7) . . . . ?
Ir1A N5A C21A C20A -176.8(4) . . . . ?
N6A N5A C21A C22A -179.0(5) . . . . ?
Ir1A N5A C21A C22A 4.4(7) . . . . ?
C19A C20A C21A N5A -0.7(7) . . . . ?
C19A C20A C21A C22A 177.9(7) . . . . ?
C26A N7A C22A C23A 2.0(9) . . . . ?
Ir1A N7A C22A C23A -179.8(5) . . . . ?
C26A N7A C22A C21A 179.7(5) . . . . ?
Ir1A N7A C22A C21A -2.0(7) . . . . ?
N5A C21A C22A N7A -1.5(8) . . . . ?
C20A C21A C22A N7A -180.0(7) . . . . ?
N5A C21A C22A C23A 176.3(6) . . . . ?
C20A C21A C22A C23A -2.2(11) . . . . ?
N7A C22A C23A C24A -1.3(10) . . . . ?
C21A C22A C23A C24A -178.9(6) . . . . ?
C22A C23A C24A C25A 0.3(10) . . . . ?
C23A C24A C25A C26A 0.0(10) . . . . ?
C22A N7A C26A C25A -1.7(9) . . . . ?
Ir1A N7A C26A C25A -179.8(5) . . . . ?
C24A C25A C26A N7A 0.8(10) . . . . ?
N6A C19A C27A C28A 13.2(10) . . . . ?
C20A C19A C27A C28A -169.3(7) . . . . ?
N6A C19A C27A C32A -166.9(6) . . . . ?
C20A C19A C27A C32A 10.6(10) . . . . ?
C32A C27A C28A C29A 1.4(10) . . . . ?
C19A C27A C28A C29A -178.6(6) . . . . ?
C27A C28A C29A C30A -1.0(11) . . . . ?
C28A C29A C30A C31A -0.4(11) . . . . ?
C29A C30A C31A C32A 1.3(10) . . . . ?
C30A C31A C32A C27A -0.9(10) . . . . ?
C28A C27A C32A C31A -0.4(10) . . . . ?
C19A C27A C32A C31A 179.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6A H6A1 O1 0.88 1.97 2.825(6) 163.0 2_556
O1 H1B F5 0.85 2.55 3.401(7) 179.5 3_667
O1 H1C F1A 0.87 2.11 2.912(6) 153.3 .
O1 H1C F5A 0.87 2.41 3.175(6) 146.2 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.157
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15004
_database_code_depnum_ccdc_archive 'CCDC 2014698'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: ...Due to the SQUEEZE option in PLATON
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H29 Ir N7,P F6 ,C6 H14'
_chemical_formula_sum            'C36 H43 F6 Ir N7 P'
_chemical_formula_weight         910.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   26.346(4)
_cell_length_b                   53.628(7)
_cell_length_c                   9.5813(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13537(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    908
_cell_measurement_theta_min      2.533
_cell_measurement_theta_max      23.281

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7264
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 10447 reflections(SADABS);Rint 0.1348 before
correction and 0.0686 after.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26207
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6648
_reflns_number_gt                5672
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.0746P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.059(13)
_refine_ls_number_reflns         6648
_refine_ls_number_parameters     409
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.029 258 100 ' '
2 0.000 0.500 0.407 258 100 ' '
3 0.250 0.250 0.953 258 100 ' '
4 0.250 0.750 0.453 258 100 ' '
5 0.500 0.500 0.826 258 100 ' '
6 0.500 1.000 0.326 258 100 ' '
7 0.750 0.250 0.453 258 100 ' '
8 0.750 0.750 0.953 258 100 ' '
_platon_squeeze_details          
;

Disordered C6H14 was omitted using the SQUEEZE option of PLATON.The solvent
accessible voids are 2048.9 ?3 with an estimated 798e/cell to be added.Sixteen
solvent C6H14 molecules/unit cell accounting for 800e were included in the 
formula, FWt, (000) and density calculations. PLATON Reference: Spek, A.L. 
(1990), Acta Cryst. A46, C-34.  

;

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 0.724635(15) 0.070010(7) 0.50005(6) 0.02107(12) Uani 1 1 d . . .
N1 N 0.7188(4) 0.04862(18) 0.3256(11) 0.024(2) Uani 1 1 d . . .
N2 N 0.7002(4) 0.02543(17) 0.3473(10) 0.023(2) Uani 1 1 d . . .
N3 N 0.7328(3) 0.08607(16) 0.6909(9) 0.0188(19) Uani 1 1 d U . .
N4 N 0.7757(3) 0.07976(14) 0.7609(10) 0.0174(17) Uani 1 1 d . . .
N5 N 0.7405(3) 0.10533(14) 0.3975(9) 0.0138(16) Uani 1 1 d U . .
N6 N 0.7804(3) 0.11854(16) 0.3529(10) 0.0199(18) Uani 1 1 d U . .
H6A H 0.8116 0.1127 0.3518 0.024 Uiso 1 1 calc R . .
N7 N 0.6506(3) 0.08597(16) 0.4627(9) 0.020(2) Uani 1 1 d . . .
C1 C 0.7288(5) 0.0509(2) 0.1878(12) 0.028(3) Uani 1 1 d . . .
H1 H 0.7410 0.0655 0.1430 0.033 Uiso 1 1 calc R . .
C2 C 0.7182(5) 0.0282(3) 0.1218(15) 0.043(4) Uani 1 1 d . . .
H2 H 0.7227 0.0243 0.0258 0.051 Uiso 1 1 calc R . .
C3 C 0.7003(5) 0.0129(2) 0.2235(13) 0.038(3) Uani 1 1 d . . .
H3 H 0.6895 -0.0038 0.2104 0.046 Uiso 1 1 calc R . .
C4 C 0.6861(4) 0.01999(18) 0.4792(13) 0.024(3) Uani 1 1 d . . .
C5 C 0.6615(4) -0.0030(2) 0.5207(16) 0.036(3) Uani 1 1 d . . .
H5 H 0.6548 -0.0156 0.4537 0.043 Uiso 1 1 calc R . .
C6 C 0.6481(4) -0.0063(2) 0.6561(15) 0.033(3) Uani 1 1 d . . .
H6 H 0.6312 -0.0212 0.6826 0.039 Uiso 1 1 calc R . .
C7 C 0.6579(5) 0.0109(2) 0.7531(18) 0.042(3) Uani 1 1 d . . .
H7 H 0.6486 0.0077 0.8472 0.051 Uiso 1 1 calc R . .
C8 C 0.6820(4) 0.0339(2) 0.7193(11) 0.027(3) Uani 1 1 d . . .
H8 H 0.6877 0.0460 0.7901 0.033 Uiso 1 1 calc R . .
C9 C 0.6973(4) 0.03872(19) 0.5823(12) 0.023(2) Uani 1 1 d . . .
C10 C 0.7049(4) 0.10052(19) 0.7796(10) 0.018(2) Uani 1 1 d U . .
H10 H 0.6732 0.1080 0.7579 0.021 Uiso 1 1 calc R . .
C11 C 0.7288(4) 0.1025(2) 0.8999(13) 0.026(2) Uani 1 1 d U . .
H11 H 0.7171 0.1112 0.9798 0.031 Uiso 1 1 calc R . .
C12 C 0.7745(4) 0.0893(2) 0.8889(12) 0.023(2) Uani 1 1 d . . .
H12 H 0.7997 0.0876 0.9591 0.027 Uiso 1 1 calc R . .
C13 C 0.8103(4) 0.06491(19) 0.6848(11) 0.021(2) Uani 1 1 d . . .
C14 C 0.8571(4) 0.05807(19) 0.7421(15) 0.024(2) Uani 1 1 d . . .
H14 H 0.8664 0.0635 0.8329 0.029 Uiso 1 1 calc R . .
C15 C 0.8893(5) 0.0433(2) 0.6650(14) 0.031(3) Uani 1 1 d . . .
H15 H 0.9209 0.0382 0.7033 0.038 Uiso 1 1 calc R . .
C16 C 0.8757(4) 0.0360(2) 0.5320(12) 0.028(3) Uani 1 1 d . . .
H16 H 0.8979 0.0257 0.4789 0.034 Uiso 1 1 calc R . .
C17 C 0.8300(4) 0.0435(2) 0.4764(11) 0.024(2) Uani 1 1 d . . .
H17 H 0.8221 0.0387 0.3835 0.029 Uiso 1 1 calc R . .
C18 C 0.7942(4) 0.05797(19) 0.5514(11) 0.020(2) Uani 1 1 d . . .
C19 C 0.7678(4) 0.14204(19) 0.3094(11) 0.018(2) Uani 1 1 d . . .
C20 C 0.7160(4) 0.1432(2) 0.3310(12) 0.025(3) Uani 1 1 d . . .
H20 H 0.6947 0.1573 0.3150 0.029 Uiso 1 1 calc R . .
C21 C 0.7006(4) 0.11988(17) 0.3812(11) 0.015(2) Uani 1 1 d U . .
C22 C 0.6503(4) 0.10986(19) 0.4183(11) 0.019(2) Uani 1 1 d U . .
C23 C 0.6057(4) 0.1234(2) 0.3998(12) 0.022(2) Uani 1 1 d U . .
H23 H 0.6062 0.1402 0.3687 0.026 Uiso 1 1 calc R . .
C24 C 0.5600(4) 0.1110(2) 0.4292(12) 0.026(2) Uani 1 1 d U . .
H24 H 0.5286 0.1195 0.4180 0.031 Uiso 1 1 calc R . .
C25 C 0.5605(4) 0.0872(2) 0.4733(12) 0.025(2) Uani 1 1 d U . .
H25 H 0.5295 0.0788 0.4921 0.030 Uiso 1 1 calc R . .
C26 C 0.6074(4) 0.07465(19) 0.4917(16) 0.026(2) Uani 1 1 d U . .
H26 H 0.6077 0.0580 0.5251 0.031 Uiso 1 1 calc R . .
C27 C 0.8039(4) 0.16074(19) 0.2479(16) 0.026(2) Uani 1 1 d U . .
C28 C 0.8533(5) 0.1616(3) 0.3308(14) 0.039(3) Uani 1 1 d . . .
H28A H 0.8650 0.1446 0.3491 0.058 Uiso 1 1 calc R . .
H28B H 0.8475 0.1702 0.4195 0.058 Uiso 1 1 calc R . .
H28C H 0.8791 0.1706 0.2770 0.058 Uiso 1 1 calc R . .
C29 C 0.7786(5) 0.1863(2) 0.262(2) 0.055(4) Uani 1 1 d U . .
H29A H 0.8021 0.1993 0.2299 0.082 Uiso 1 1 calc R . .
H29B H 0.7696 0.1893 0.3595 0.082 Uiso 1 1 calc R . .
H29C H 0.7478 0.1867 0.2042 0.082 Uiso 1 1 calc R . .
C30 C 0.8147(5) 0.1548(3) 0.1020(13) 0.040(3) Uani 1 1 d . . .
H30A H 0.8319 0.1386 0.0966 0.060 Uiso 1 1 calc R . .
H30B H 0.8365 0.1677 0.0620 0.060 Uiso 1 1 calc R . .
H30C H 0.7827 0.1540 0.0496 0.060 Uiso 1 1 calc R . .
P1 P 0.90191(13) 0.08122(6) 0.1592(4) 0.0321(7) Uani 1 1 d . . .
F1 F 0.9183(3) 0.06106(15) 0.2735(10) 0.055(2) Uani 1 1 d . . .
F2 F 0.9576(3) 0.09157(16) 0.1637(11) 0.061(2) Uani 1 1 d . . .
F3 F 0.8858(3) 0.10054(15) 0.0411(10) 0.061(3) Uani 1 1 d . . .
F4 F 0.8853(4) 0.1010(2) 0.2766(12) 0.080(3) Uani 1 1 d . . .
F5 F 0.8453(3) 0.07065(17) 0.1577(12) 0.072(3) Uani 1 1 d . . .
F6 F 0.9178(5) 0.0609(2) 0.0411(10) 0.088(4) 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 C9 1.989(10) . ?
Ir1 C18 2.005(10) . ?
Ir1 N3 2.033(9) . ?
Ir1 N1 2.033(10) . ?
Ir1 N7 2.160(8) . ?
Ir1 N5 2.175(8) . ?
N1 C1 1.352(15) . ?
N1 N2 1.353(13) . ?
N2 C4 1.348(15) . ?
N2 C3 1.363(15) . ?
N3 N4 1.357(12) . ?
N3 C10 1.366(13) . ?
N4 C12 1.330(14) . ?
N4 C13 1.414(14) . ?
N5 C21 1.317(13) . ?
N5 N6 1.339(12) . ?
N6 C19 1.368(13) . ?
N6 H6A 0.8800 . ?
N7 C26 1.321(13) . ?
N7 C22 1.350(13) . ?
C1 C2 1.399(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(19) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.439(15) . ?
C4 C5 1.449(15) . ?
C5 C6 1.36(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.332(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(15) . ?
C8 H8 0.9500 . ?
C10 C11 1.317(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(16) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.397(15) . ?
C13 C18 1.398(15) . ?
C14 C15 1.376(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(15) . ?
C17 H17 0.9500 . ?
C19 C20 1.384(15) . ?
C19 C27 1.503(15) . ?
C20 C21 1.401(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.475(14) . ?
C22 C23 1.391(14) . ?
C23 C24 1.403(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.348(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(14) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.46(2) . ?
C27 C28 1.524(17) . ?
C27 C29 1.531(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P1 F2 1.570(8) . ?
P1 F3 1.593(8) . ?
P1 F5 1.596(8) . ?
P1 F1 1.598(8) . ?
P1 F4 1.607(9) . ?
P1 F6 1.626(10) . ?

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
C9 Ir1 C18 87.9(4) . . ?
C9 Ir1 N3 92.3(4) . . ?
C18 Ir1 N3 79.6(4) . . ?
C9 Ir1 N1 79.8(4) . . ?
C18 Ir1 N1 95.1(4) . . ?
N3 Ir1 N1 170.6(4) . . ?
C9 Ir1 N7 94.2(4) . . ?
C18 Ir1 N7 173.7(4) . . ?
N3 Ir1 N7 94.4(3) . . ?
N1 Ir1 N7 91.1(3) . . ?
C9 Ir1 N5 169.6(4) . . ?
C18 Ir1 N5 102.5(4) . . ?
N3 Ir1 N5 91.0(3) . . ?
N1 Ir1 N5 97.7(4) . . ?
N7 Ir1 N5 75.7(3) . . ?
C1 N1 N2 107.7(10) . . ?
C1 N1 Ir1 137.5(9) . . ?
N2 N1 Ir1 114.8(8) . . ?
C4 N2 N1 116.2(9) . . ?
C4 N2 C3 135.2(10) . . ?
N1 N2 C3 108.6(10) . . ?
N4 N3 C10 106.4(9) . . ?
N4 N3 Ir1 115.3(6) . . ?
C10 N3 Ir1 138.0(7) . . ?
C12 N4 N3 109.8(8) . . ?
C12 N4 C13 135.1(9) . . ?
N3 N4 C13 115.0(9) . . ?
C21 N5 N6 106.0(8) . . ?
C21 N5 Ir1 114.6(7) . . ?
N6 N5 Ir1 139.1(6) . . ?
N5 N6 C19 113.2(8) . . ?
N5 N6 H6A 123.4 . . ?
C19 N6 H6A 123.4 . . ?
C26 N7 C22 119.8(9) . . ?
C26 N7 Ir1 124.2(7) . . ?
C22 N7 Ir1 115.7(7) . . ?
N1 C1 C2 108.9(12) . . ?
N1 C1 H1 125.6 . . ?
C2 C1 H1 125.6 . . ?
C3 C2 C1 105.7(12) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
C2 C3 N2 109.1(11) . . ?
C2 C3 H3 125.5 . . ?
N2 C3 H3 125.5 . . ?
N2 C4 C9 115.9(9) . . ?
N2 C4 C5 124.3(11) . . ?
C9 C4 C5 119.8(11) . . ?
C6 C5 C4 119.3(11) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 121.8(11) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 121.7(14) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 120.2(11) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 117.2(10) . . ?
C8 C9 Ir1 129.3(8) . . ?
C4 C9 Ir1 113.0(8) . . ?
C11 C10 N3 109.4(10) . . ?
C11 C10 H10 125.3 . . ?
N3 C10 H10 125.3 . . ?
C10 C11 C12 107.8(11) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
N4 C12 C11 106.5(10) . . ?
N4 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C14 C13 C18 123.9(11) . . ?
C14 C13 N4 120.9(10) . . ?
C18 C13 N4 115.2(10) . . ?
C15 C14 C13 118.9(12) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.0(11) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.1(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 123.1(10) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C13 C18 C17 114.0(10) . . ?
C13 C18 Ir1 114.6(8) . . ?
C17 C18 Ir1 131.4(8) . . ?
N6 C19 C20 103.7(9) . . ?
N6 C19 C27 125.5(10) . . ?
C20 C19 C27 130.8(9) . . ?
C19 C20 C21 107.1(9) . . ?
C19 C20 H20 126.4 . . ?
C21 C20 H20 126.4 . . ?
N5 C21 C20 109.9(9) . . ?
N5 C21 C22 118.2(9) . . ?
C20 C21 C22 131.9(9) . . ?
N7 C22 C23 122.7(10) . . ?
N7 C22 C21 114.5(9) . . ?
C23 C22 C21 122.6(9) . . ?
C22 C23 C24 117.0(10) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C25 C24 C23 120.1(10) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.9(10) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N7 C26 C25 120.5(10) . . ?
N7 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C30 C27 C19 110.6(10) . . ?
C30 C27 C28 109.9(11) . . ?
C19 C27 C28 110.9(11) . . ?
C30 C27 C29 111.2(13) . . ?
C19 C27 C29 106.7(10) . . ?
C28 C27 C29 107.5(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 P1 F3 92.2(5) . . ?
F2 P1 F5 179.0(6) . . ?
F3 P1 F5 88.6(4) . . ?
F2 P1 F1 88.1(5) . . ?
F3 P1 F1 177.9(6) . . ?
F5 P1 F1 91.1(4) . . ?
F2 P1 F4 90.1(5) . . ?
F3 P1 F4 89.7(6) . . ?
F5 P1 F4 89.2(6) . . ?
F1 P1 F4 92.3(6) . . ?
F2 P1 F6 90.9(6) . . ?
F3 P1 F6 90.6(6) . . ?
F5 P1 F6 89.8(6) . . ?
F1 P1 F6 87.3(5) . . ?
F4 P1 F6 179.0(7) . . ?

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
C9 Ir1 N1 C1 -178.9(15) . . . . ?
C18 Ir1 N1 C1 -92.0(14) . . . . ?
N7 Ir1 N1 C1 87.1(14) . . . . ?
N5 Ir1 N1 C1 11.3(15) . . . . ?
C9 Ir1 N1 N2 0.6(8) . . . . ?
C18 Ir1 N1 N2 87.5(8) . . . . ?
N7 Ir1 N1 N2 -93.5(8) . . . . ?
N5 Ir1 N1 N2 -169.2(7) . . . . ?
C1 N1 N2 C4 -177.7(10) . . . . ?
Ir1 N1 N2 C4 2.6(12) . . . . ?
C1 N1 N2 C3 2.1(14) . . . . ?
Ir1 N1 N2 C3 -177.5(8) . . . . ?
C9 Ir1 N3 N4 82.3(7) . . . . ?
C18 Ir1 N3 N4 -5.1(7) . . . . ?
N7 Ir1 N3 N4 176.7(7) . . . . ?
N5 Ir1 N3 N4 -107.6(7) . . . . ?
C9 Ir1 N3 C10 -90.7(11) . . . . ?
C18 Ir1 N3 C10 -178.1(11) . . . . ?
N7 Ir1 N3 C10 3.7(11) . . . . ?
N5 Ir1 N3 C10 79.4(11) . . . . ?
C10 N3 N4 C12 1.3(11) . . . . ?
Ir1 N3 N4 C12 -173.8(7) . . . . ?
C10 N3 N4 C13 -179.1(8) . . . . ?
Ir1 N3 N4 C13 5.8(10) . . . . ?
C9 Ir1 N5 C21 22(3) . . . . ?
C18 Ir1 N5 C21 -165.3(8) . . . . ?
N3 Ir1 N5 C21 -85.8(8) . . . . ?
N1 Ir1 N5 C21 97.6(8) . . . . ?
N7 Ir1 N5 C21 8.5(7) . . . . ?
C9 Ir1 N5 N6 -165(2) . . . . ?
C18 Ir1 N5 N6 7.5(11) . . . . ?
N3 Ir1 N5 N6 87.0(11) . . . . ?
N1 Ir1 N5 N6 -89.5(11) . . . . ?
N7 Ir1 N5 N6 -178.7(11) . . . . ?
C21 N5 N6 C19 1.2(12) . . . . ?
Ir1 N5 N6 C19 -172.0(8) . . . . ?
C9 Ir1 N7 C26 -1.1(10) . . . . ?
N3 Ir1 N7 C26 -93.7(10) . . . . ?
N1 Ir1 N7 C26 78.7(10) . . . . ?
N5 Ir1 N7 C26 176.4(10) . . . . ?
C9 Ir1 N7 C22 172.9(8) . . . . ?
N3 Ir1 N7 C22 80.3(8) . . . . ?
N1 Ir1 N7 C22 -107.3(8) . . . . ?
N5 Ir1 N7 C22 -9.6(7) . . . . ?
N2 N1 C1 C2 -2.5(16) . . . . ?
Ir1 N1 C1 C2 177.0(9) . . . . ?
N1 C1 C2 C3 1.9(17) . . . . ?
C1 C2 C3 N2 -0.6(16) . . . . ?
C4 N2 C3 C2 178.9(13) . . . . ?
N1 N2 C3 C2 -0.9(15) . . . . ?
N1 N2 C4 C9 -5.7(14) . . . . ?
C3 N2 C4 C9 174.5(13) . . . . ?
N1 N2 C4 C5 174.5(10) . . . . ?
C3 N2 C4 C5 -5(2) . . . . ?
N2 C4 C5 C6 -178.6(11) . . . . ?
C9 C4 C5 C6 1.6(16) . . . . ?
C4 C5 C6 C7 -1.4(18) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -1.7(19) . . . . ?
C7 C8 C9 C4 1.8(17) . . . . ?
C7 C8 C9 Ir1 172.7(9) . . . . ?
N2 C4 C9 C8 178.4(10) . . . . ?
C5 C4 C9 C8 -1.8(16) . . . . ?
N2 C4 C9 Ir1 6.0(12) . . . . ?
C5 C4 C9 Ir1 -174.2(8) . . . . ?
C18 Ir1 C9 C8 89.8(11) . . . . ?
N3 Ir1 C9 C8 10.3(11) . . . . ?
N1 Ir1 C9 C8 -174.6(12) . . . . ?
N7 Ir1 C9 C8 -84.3(11) . . . . ?
N5 Ir1 C9 C8 -98(2) . . . . ?
C18 Ir1 C9 C4 -99.0(8) . . . . ?
N3 Ir1 C9 C4 -178.5(8) . . . . ?
N1 Ir1 C9 C4 -3.4(8) . . . . ?
N7 Ir1 C9 C4 86.9(8) . . . . ?
N5 Ir1 C9 C4 73(3) . . . . ?
N4 N3 C10 C11 -1.7(11) . . . . ?
Ir1 N3 C10 C11 171.7(8) . . . . ?
N3 C10 C11 C12 1.4(12) . . . . ?
N3 N4 C12 C11 -0.4(11) . . . . ?
C13 N4 C12 C11 -180.0(10) . . . . ?
C10 C11 C12 N4 -0.6(12) . . . . ?
C12 N4 C13 C14 -3.5(17) . . . . ?
N3 N4 C13 C14 177.0(9) . . . . ?
C12 N4 C13 C18 176.7(11) . . . . ?
N3 N4 C13 C18 -2.9(12) . . . . ?
C18 C13 C14 C15 -1.0(16) . . . . ?
N4 C13 C14 C15 179.1(9) . . . . ?
C13 C14 C15 C16 1.4(16) . . . . ?
C14 C15 C16 C17 0.2(17) . . . . ?
C15 C16 C17 C18 -2.3(17) . . . . ?
C14 C13 C18 C17 -0.9(15) . . . . ?
N4 C13 C18 C17 179.0(9) . . . . ?
C14 C13 C18 Ir1 178.7(8) . . . . ?
N4 C13 C18 Ir1 -1.5(12) . . . . ?
C16 C17 C18 C13 2.6(16) . . . . ?
C16 C17 C18 Ir1 -176.9(9) . . . . ?
C9 Ir1 C18 C13 -89.2(8) . . . . ?
N3 Ir1 C18 C13 3.5(8) . . . . ?
N1 Ir1 C18 C13 -168.7(8) . . . . ?
N5 Ir1 C18 C13 92.2(8) . . . . ?
C9 Ir1 C18 C17 90.3(11) . . . . ?
N3 Ir1 C18 C17 -177.1(11) . . . . ?
N1 Ir1 C18 C17 10.7(11) . . . . ?
N5 Ir1 C18 C17 -88.4(11) . . . . ?
N5 N6 C19 C20 0.8(12) . . . . ?
N5 N6 C19 C27 -177.0(11) . . . . ?
N6 C19 C20 C21 -2.4(12) . . . . ?
C27 C19 C20 C21 175.3(12) . . . . ?
N6 N5 C21 C20 -2.7(12) . . . . ?
Ir1 N5 C21 C20 172.4(7) . . . . ?
N6 N5 C21 C22 178.3(9) . . . . ?
Ir1 N5 C21 C22 -6.6(12) . . . . ?
C19 C20 C21 N5 3.3(13) . . . . ?
C19 C20 C21 C22 -177.9(11) . . . . ?
C26 N7 C22 C23 -0.7(17) . . . . ?
Ir1 N7 C22 C23 -175.0(9) . . . . ?
C26 N7 C22 C21 -176.4(10) . . . . ?
Ir1 N7 C22 C21 9.3(12) . . . . ?
N5 C21 C22 N7 -1.7(14) . . . . ?
C20 C21 C22 N7 179.5(11) . . . . ?
N5 C21 C22 C23 -177.4(10) . . . . ?
C20 C21 C22 C23 3.8(19) . . . . ?
N7 C22 C23 C24 -0.1(17) . . . . ?
C21 C22 C23 C24 175.2(10) . . . . ?
C22 C23 C24 C25 0.1(17) . . . . ?
C23 C24 C25 C26 0.8(18) . . . . ?
C22 N7 C26 C25 1.6(18) . . . . ?
Ir1 N7 C26 C25 175.4(9) . . . . ?
C24 C25 C26 N7 -1.6(19) . . . . ?
N6 C19 C27 C30 77.9(14) . . . . ?
C20 C19 C27 C30 -99.4(14) . . . . ?
N6 C19 C27 C28 -44.2(16) . . . . ?
C20 C19 C27 C28 138.5(13) . . . . ?
N6 C19 C27 C29 -161.0(12) . . . . ?
C20 C19 C27 C29 21.7(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A F4 0.88 2.16 3.009(13) 161.0 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.692
_refine_diff_density_min         -2.260
_refine_diff_density_rms         0.219
