# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/cc1jvtsz
_database_code_depnum_ccdc_archive 'CCDC 1425962'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H54 F20 Ir2 N16 O2 P2'
_chemical_formula_weight         2025.67

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'

_symmetry_cell_setting           'MONOCLINIC '
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc '

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

_cell_length_a                   22.115(3)
_cell_length_b                   17.117(3)
_cell_length_c                   23.322(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.896(3)
_cell_angle_gamma                90.00
_cell_volume                     8301(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3491
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      26.82

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3960
_exptl_absorpt_coefficient_mu    3.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_T_max  0.5138
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23708
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.82
_reflns_number_total             8837
_reflns_number_gt                5517
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0987P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8837
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   0.683
_refine_ls_restrained_S_all      0.683
_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 0.889859(11) 0.235598(14) 0.409858(10) 0.03910(9) Uani 1 1 d . . .
P1 P 0.79561(10) 0.42264(12) 0.16410(9) 0.0635(5) Uani 1 1 d . . .
C10 C 0.9769(3) 0.1938(4) 0.4593(2) 0.0444(14) Uani 1 1 d . . .
C1 C 0.8955(3) 0.3173(4) 0.4734(2) 0.0434(14) Uani 1 1 d . . .
N5 N 0.8010(2) 0.2734(3) 0.3446(2) 0.0440(12) Uani 1 1 d . . .
N1 N 0.8434(2) 0.1786(3) 0.4579(2) 0.0515(13) Uani 1 1 d . . .
N4 N 1.0093(2) 0.2892(3) 0.4018(2) 0.0462(12) Uani 1 1 d . . .
C25 C 0.6647(3) 0.2034(4) 0.2186(3) 0.0553(17) Uani 1 1 d . . .
N6 N 0.8685(2) 0.1486(3) 0.3399(2) 0.0474(12) Uani 1 1 d . . .
N7 N 0.8111(2) 0.1059(3) 0.2489(2) 0.0479(13) Uani 1 1 d . . .
F1 F 0.9420(2) 0.5128(3) 0.5315(2) 0.0942(15) Uani 1 1 d . . .
N3 N 0.9453(2) 0.2979(3) 0.3728(2) 0.0441(11) Uani 1 1 d . . .
N8 N 0.7148(2) 0.2483(3) 0.2642(2) 0.0452(13) Uani 1 1 d . . .
F3 F 1.1385(2) 0.2411(3) 0.4606(2) 0.0870(14) Uani 1 1 d . . .
N2 N 0.8392(3) 0.2179(4) 0.5069(3) 0.0635(16) Uani 1 1 d . . .
F4 F 1.0702(3) 0.0516(3) 0.5692(3) 0.125(2) Uani 1 1 d . . .
C20 C 0.7024(3) 0.3137(4) 0.2916(3) 0.0533(16) Uani 1 1 d . . .
H20 H 0.6646 0.3428 0.2790 0.064 Uiso 1 1 calc R . .
C23 C 0.8975(3) 0.0829(4) 0.3287(3) 0.0510(16) Uani 1 1 d . . .
H23 H 0.9345 0.0601 0.3554 0.061 Uiso 1 1 calc R . .
C6 C 0.8661(3) 0.2941(4) 0.5161(3) 0.0536(16) Uani 1 1 d . . .
C19 C 0.7553(3) 0.3283(4) 0.3403(3) 0.0503(15) Uani 1 1 d . . .
H19 H 0.7598 0.3699 0.3671 0.060 Uiso 1 1 calc R . .
C31 C 0.7736(3) 0.1063(4) 0.1843(3) 0.0539(17) Uani 1 1 d . . .
C30 C 0.6359(3) 0.2359(5) 0.1618(3) 0.075(2) Uani 1 1 d . . .
H30 H 0.6488 0.2838 0.1512 0.090 Uiso 1 1 calc R . .
C12 C 1.0564(4) 0.1113(5) 0.5280(3) 0.079(2) Uani 1 1 d . . .
F5 F 0.8639(3) 0.4607(4) 0.1832(3) 0.147(2) Uani 1 1 d . . .
C2 C 0.9211(3) 0.3917(4) 0.4804(3) 0.0493(15) Uani 1 1 d . . .
H2 H 0.9414 0.4093 0.4538 0.059 Uiso 1 1 calc R . .
C3 C 0.9169(3) 0.4407(4) 0.5262(3) 0.066(2) Uani 1 1 d . . .
C36 C 0.7776(4) 0.1683(4) 0.1498(3) 0.0647(19) Uani 1 1 d . . .
H36 H 0.8016 0.2121 0.1674 0.078 Uiso 1 1 calc R . .
C15 C 1.0280(3) 0.2295(4) 0.4464(3) 0.0477(15) Uani 1 1 d . . .
C17 C 0.9980(4) 0.3817(5) 0.3346(3) 0.066(2) Uani 1 1 d . . .
H17 H 1.0062 0.4215 0.3112 0.080 Uiso 1 1 calc R . .
F2 F 0.8342(3) 0.3181(4) 0.6015(2) 0.1130(19) Uani 1 1 d . . .
C32 C 0.7378(4) 0.0412(4) 0.1601(3) 0.073(2) Uani 1 1 d . . .
H32 H 0.7354 -0.0007 0.1847 0.088 Uiso 1 1 calc R . .
C28 C 0.5679(4) 0.1219(7) 0.1366(4) 0.113(4) Uani 1 1 d . . .
H28 H 0.5350 0.0939 0.1085 0.136 Uiso 1 1 calc R . .
C24 C 0.8635(4) 0.0566(4) 0.2722(3) 0.065(2) Uani 1 1 d . . .
H24 H 0.8733 0.0136 0.2527 0.078 Uiso 1 1 calc R . .
C21 C 0.7751(3) 0.2251(3) 0.2964(3) 0.0446(14) Uani 1 1 d . . .
C5 C 0.8638(4) 0.3449(5) 0.5618(3) 0.070(2) Uani 1 1 d . . .
C16 C 1.0426(3) 0.3390(4) 0.3778(3) 0.0581(17) Uani 1 1 d . . .
H16 H 1.0870 0.3429 0.3888 0.070 Uiso 1 1 calc R . .
C14 C 1.0909(3) 0.2048(4) 0.4742(3) 0.0588(17) Uani 1 1 d . . .
C18 C 0.9375(3) 0.3546(4) 0.3321(3) 0.0541(17) Uani 1 1 d . . .
H18 H 0.8982 0.3732 0.3061 0.065 Uiso 1 1 calc R . .
F7 F 0.8327(5) 0.3452(4) 0.1805(5) 0.221(4) Uani 1 1 d . . .
C26 C 0.6475(3) 0.1337(5) 0.2354(3) 0.074(2) Uani 1 1 d . . .
H26 H 0.6686 0.1142 0.2743 0.088 Uiso 1 1 calc R . .
C34 C 0.7095(4) 0.1003(6) 0.0620(3) 0.088(3) Uani 1 1 d . . .
H34 H 0.6882 0.0980 0.0201 0.106 Uiso 1 1 calc R . .
C4 C 0.8877(4) 0.4184(5) 0.5675(3) 0.078(3) Uani 1 1 d . . .
H4 H 0.8847 0.4522 0.5976 0.094 Uiso 1 1 calc R . .
O1 O 0.9496(5) 0.1468(7) 0.1863(4) 0.119(3) Uani 1 1 d . . .
F10 F 0.7661(4) 0.5029(4) 0.1547(4) 0.214(4) Uani 1 1 d . . .
F8 F 0.7284(3) 0.3849(5) 0.1444(3) 0.176(3) Uani 1 1 d . . .
F6 F 0.8005(3) 0.4278(5) 0.2306(3) 0.164(3) Uani 1 1 d . . .
C35 C 0.7449(4) 0.1647(5) 0.0872(3) 0.087(3) Uani 1 1 d . . .
H35 H 0.7473 0.2063 0.0625 0.104 Uiso 1 1 calc R . .
C22 C 0.8160(3) 0.1609(3) 0.2912(2) 0.0421(14) Uani 1 1 d . . .
C11 C 0.9929(3) 0.1338(4) 0.5025(3) 0.0593(18) Uani 1 1 d . . .
H11 H 0.9612 0.1094 0.5139 0.071 Uiso 1 1 calc R . .
F9 F 0.7938(5) 0.4170(8) 0.0993(3) 0.261(6) Uani 1 1 d . . .
C33 C 0.7050(5) 0.0399(5) 0.0974(4) 0.097(3) Uani 1 1 d . . .
H33 H 0.6798 -0.0031 0.0798 0.116 Uiso 1 1 calc R . .
C13 C 1.1062(4) 0.1454(5) 0.5160(3) 0.074(2) Uani 1 1 d . . .
H13 H 1.1485 0.1293 0.5351 0.089 Uiso 1 1 calc R . .
C29 C 0.5856(4) 0.1923(7) 0.1204(4) 0.113(4) Uani 1 1 d . . .
H29 H 0.5643 0.2120 0.0816 0.135 Uiso 1 1 calc R . .
C9 C 0.8154(3) 0.1085(5) 0.4567(3) 0.069(2) Uani 1 1 d . . .
H9 H 0.8111 0.0698 0.4275 0.082 Uiso 1 1 calc R . .
C8 C 0.7941(4) 0.1036(6) 0.5062(4) 0.095(3) Uani 1 1 d . . .
H8 H 0.7737 0.0612 0.5166 0.114 Uiso 1 1 calc R . .
C27 C 0.5982(4) 0.0915(6) 0.1941(5) 0.112(4) Uani 1 1 d . . .
H27 H 0.5857 0.0434 0.2049 0.134 Uiso 1 1 calc R . .
C7 C 0.8087(5) 0.1719(7) 0.5362(4) 0.100(3) Uani 1 1 d . . .
H7 H 0.7996 0.1855 0.5710 0.120 Uiso 1 1 calc R . .
C37 C 0.9607(11) 0.1872(12) 0.2222(9) 0.230(14) Uani 1 1 d . . .
H37A H 0.9722 0.2363 0.2088 0.345 Uiso 1 1 calc R . .
H37B H 0.9962 0.1680 0.2559 0.345 Uiso 1 1 calc R . .
H37C H 0.9240 0.1942 0.2348 0.345 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.011(6) . ?
Ir1 C10 2.010(6) . ?
Ir1 N1 2.012(5) . ?
Ir1 N3 2.027(5) . ?
Ir1 N5 2.136(5) . ?
Ir1 N6 2.139(5) . ?
P1 F6 1.520(6) . ?
P1 F10 1.505(7) . ?
P1 F9 1.500(6) . ?
P1 F8 1.540(6) . ?
P1 F7 1.536(7) . ?
P1 F5 1.564(6) . ?
C10 C15 1.404(9) . ?
C10 C11 1.397(8) . ?
C1 C2 1.380(8) . ?
C1 C6 1.419(9) . ?
N5 C21 1.357(7) . ?
N5 C19 1.358(7) . ?
N1 C9 1.346(8) . ?
N1 N2 1.357(7) . ?
N4 N3 1.353(6) . ?
N4 C16 1.364(8) . ?
N4 C15 1.416(8) . ?
C25 C26 1.349(9) . ?
C25 C30 1.377(9) . ?
C25 N8 1.465(8) . ?
N6 C22 1.335(7) . ?
N6 C23 1.363(7) . ?
N7 C22 1.342(7) . ?
N7 C24 1.385(8) . ?
N7 C31 1.452(7) . ?
F1 C3 1.341(8) . ?
N3 C18 1.327(7) . ?
N8 C21 1.349(8) . ?
N8 C20 1.363(8) . ?
F3 C14 1.351(8) . ?
N2 C7 1.361(10) . ?
N2 C6 1.418(9) . ?
F4 C12 1.364(8) . ?
C20 C19 1.348(8) . ?
C20 H20 0.9300 . ?
C23 C24 1.353(8) . ?
C23 H23 0.9300 . ?
C6 C5 1.392(10) . ?
C19 H19 0.9300 . ?
C31 C36 1.354(9) . ?
C31 C32 1.372(9) . ?
C30 C29 1.412(11) . ?
C30 H30 0.9300 . ?
C12 C13 1.357(11) . ?
C12 C11 1.382(10) . ?
C2 C3 1.385(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(11) . ?
C36 C35 1.392(10) . ?
C36 H36 0.9300 . ?
C15 C14 1.386(9) . ?
C17 C16 1.357(9) . ?
C17 C18 1.399(9) . ?
C17 H17 0.9300 . ?
F2 C5 1.381(9) . ?
C32 C33 1.394(10) . ?
C32 H32 0.9300 . ?
C28 C27 1.381(12) . ?
C28 C29 1.358(13) . ?
C28 H28 0.9300 . ?
C24 H24 0.9300 . ?
C21 C22 1.454(8) . ?
C5 C4 1.354(11) . ?
C16 H16 0.9300 . ?
C14 C13 1.369(10) . ?
C18 H18 0.9300 . ?
C26 C27 1.388(10) . ?
C26 H26 0.9300 . ?
C34 C33 1.346(11) . ?
C34 C35 1.365(11) . ?
C34 H34 0.9300 . ?
C4 H4 0.9300 . ?
O1 C37 1.05(2) . ?
C35 H35 0.9300 . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C13 H13 0.9300 . ?
C29 H29 0.9300 . ?
C9 C8 1.392(10) . ?
C9 H9 0.9300 . ?
C8 C7 1.345(13) . ?
C8 H8 0.9300 . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C37 C37 1.78(4) 2_755 ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C10 91.0(2) . . ?
C1 Ir1 N1 80.9(2) . . ?
C10 Ir1 N1 94.5(2) . . ?
C1 Ir1 N3 93.0(2) . . ?
C10 Ir1 N3 80.3(2) . . ?
N1 Ir1 N3 172.01(19) . . ?
C1 Ir1 N5 97.2(2) . . ?
C10 Ir1 N5 170.6(2) . . ?
N1 Ir1 N5 91.3(2) . . ?
N3 Ir1 N5 94.61(19) . . ?
C1 Ir1 N6 171.3(2) . . ?
C10 Ir1 N6 96.3(2) . . ?
N1 Ir1 N6 93.8(2) . . ?
N3 Ir1 N6 92.86(19) . . ?
N5 Ir1 N6 75.94(18) . . ?
F6 P1 F10 88.5(5) . . ?
F6 P1 F9 177.6(5) . . ?
F10 P1 F9 92.9(6) . . ?
F6 P1 F8 93.2(4) . . ?
F10 P1 F8 90.7(5) . . ?
F9 P1 F8 88.8(5) . . ?
F6 P1 F7 87.1(5) . . ?
F10 P1 F7 172.8(5) . . ?
F9 P1 F7 91.4(7) . . ?
F8 P1 F7 95.3(5) . . ?
F6 P1 F5 87.6(4) . . ?
F10 P1 F5 89.5(5) . . ?
F9 P1 F5 90.4(5) . . ?
F8 P1 F5 179.2(4) . . ?
F7 P1 F5 84.6(5) . . ?
C15 C10 C11 116.8(6) . . ?
C15 C10 Ir1 113.9(4) . . ?
C11 C10 Ir1 129.2(5) . . ?
C2 C1 C6 116.3(6) . . ?
C2 C1 Ir1 130.5(5) . . ?
C6 C1 Ir1 113.1(5) . . ?
C21 N5 C19 105.5(5) . . ?
C21 N5 Ir1 115.6(4) . . ?
C19 N5 Ir1 138.1(4) . . ?
C9 N1 N2 107.3(6) . . ?
C9 N1 Ir1 137.6(5) . . ?
N2 N1 Ir1 115.0(4) . . ?
N3 N4 C16 110.2(5) . . ?
N3 N4 C15 116.1(5) . . ?
C16 N4 C15 133.6(5) . . ?
C26 C25 C30 123.5(6) . . ?
C26 C25 N8 118.1(6) . . ?
C30 C25 N8 118.3(6) . . ?
C22 N6 C23 107.3(5) . . ?
C22 N6 Ir1 116.2(4) . . ?
C23 N6 Ir1 136.4(4) . . ?
C22 N7 C24 106.9(5) . . ?
C22 N7 C31 129.4(5) . . ?
C24 N7 C31 121.1(5) . . ?
C18 N3 N4 107.3(5) . . ?
C18 N3 Ir1 137.7(4) . . ?
N4 N3 Ir1 114.3(4) . . ?
C21 N8 C20 107.4(5) . . ?
C21 N8 C25 127.6(5) . . ?
C20 N8 C25 123.3(5) . . ?
C7 N2 N1 108.8(7) . . ?
C7 N2 C6 135.3(7) . . ?
N1 N2 C6 115.9(5) . . ?
C19 C20 N8 106.9(6) . . ?
C19 C20 H20 126.5 . . ?
N8 C20 H20 126.5 . . ?
C24 C23 N6 108.6(6) . . ?
C24 C23 H23 125.7 . . ?
N6 C23 H23 125.7 . . ?
C5 C6 N2 124.5(7) . . ?
C5 C6 C1 120.5(7) . . ?
N2 C6 C1 115.0(6) . . ?
C20 C19 N5 110.2(6) . . ?
C20 C19 H19 124.9 . . ?
N5 C19 H19 124.9 . . ?
C36 C31 C32 122.6(6) . . ?
C36 C31 N7 119.4(6) . . ?
C32 C31 N7 118.0(6) . . ?
C25 C30 C29 116.3(7) . . ?
C25 C30 H30 121.8 . . ?
C29 C30 H30 121.8 . . ?
C13 C12 F4 117.7(7) . . ?
C13 C12 C11 124.7(7) . . ?
F4 C12 C11 117.5(8) . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
F1 C3 C2 119.6(8) . . ?
F1 C3 C4 117.8(7) . . ?
C2 C3 C4 122.7(7) . . ?
C31 C36 C35 118.2(7) . . ?
C31 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C14 C15 C10 121.3(6) . . ?
C14 C15 N4 124.0(6) . . ?
C10 C15 N4 114.7(5) . . ?
C16 C17 C18 107.3(6) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
C31 C32 C33 117.7(7) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
C27 C28 C29 121.0(8) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C23 C24 N7 107.1(6) . . ?
C23 C24 H24 126.5 . . ?
N7 C24 H24 126.5 . . ?
N8 C21 N5 109.9(5) . . ?
N8 C21 C22 134.6(5) . . ?
N5 C21 C22 115.5(5) . . ?
C4 C5 F2 120.1(7) . . ?
C4 C5 C6 122.7(8) . . ?
F2 C5 C6 117.1(8) . . ?
C17 C16 N4 106.4(6) . . ?
C17 C16 H16 126.8 . . ?
N4 C16 H16 126.8 . . ?
F3 C14 C13 119.0(6) . . ?
F3 C14 C15 119.3(7) . . ?
C13 C14 C15 121.7(7) . . ?
N3 C18 C17 108.8(6) . . ?
N3 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
C25 C26 C27 119.4(8) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C33 C34 C35 120.5(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C5 C4 C3 116.6(7) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C34 C35 C36 120.3(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
N6 C22 N7 110.1(5) . . ?
N6 C22 C21 115.7(5) . . ?
N7 C22 C21 134.0(5) . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C12 C13 C14 116.4(7) . . ?
C12 C13 H13 121.8 . . ?
C14 C13 H13 121.8 . . ?
C28 C29 C30 120.8(8) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
N1 C9 C8 108.6(7) . . ?
N1 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
C7 C8 C9 106.8(8) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
C28 C27 C26 118.9(9) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C8 C7 N2 108.4(8) . . ?
C8 C7 H7 125.8 . . ?
N2 C7 H7 125.8 . . ?
O1 C37 C37 119(2) . 2_755 ?
O1 C37 H37A 109.5 . . ?
C37 C37 H37A 86.4 2_755 . ?
O1 C37 H37B 109.5 . . ?
C37 C37 H37B 23.1 2_755 . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
C37 C37 H37C 119.7 2_755 . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
C1 Ir1 C10 C15 -89.6(5) . . . . ?
N1 Ir1 C10 C15 -170.6(5) . . . . ?
N3 Ir1 C10 C15 3.3(4) . . . . ?
N5 Ir1 C10 C15 61.1(14) . . . . ?
N6 Ir1 C10 C15 95.1(5) . . . . ?
C1 Ir1 C10 C11 92.3(6) . . . . ?
N1 Ir1 C10 C11 11.3(6) . . . . ?
N3 Ir1 C10 C11 -174.8(6) . . . . ?
N5 Ir1 C10 C11 -117.0(12) . . . . ?
N6 Ir1 C10 C11 -83.0(6) . . . . ?
C10 Ir1 C1 C2 88.2(6) . . . . ?
N1 Ir1 C1 C2 -177.4(6) . . . . ?
N3 Ir1 C1 C2 7.9(6) . . . . ?
N5 Ir1 C1 C2 -87.2(6) . . . . ?
N6 Ir1 C1 C2 -124.6(13) . . . . ?
C10 Ir1 C1 C6 -94.3(4) . . . . ?
N1 Ir1 C1 C6 0.1(4) . . . . ?
N3 Ir1 C1 C6 -174.7(4) . . . . ?
N5 Ir1 C1 C6 90.3(4) . . . . ?
N6 Ir1 C1 C6 52.9(15) . . . . ?
C1 Ir1 N5 C21 -171.3(5) . . . . ?
C10 Ir1 N5 C21 38.2(14) . . . . ?
N1 Ir1 N5 C21 -90.3(5) . . . . ?
N3 Ir1 N5 C21 95.1(5) . . . . ?
N6 Ir1 N5 C21 3.3(4) . . . . ?
C1 Ir1 N5 C19 -3.9(7) . . . . ?
C10 Ir1 N5 C19 -154.4(12) . . . . ?
N1 Ir1 N5 C19 77.1(6) . . . . ?
N3 Ir1 N5 C19 -97.6(6) . . . . ?
N6 Ir1 N5 C19 170.6(7) . . . . ?
C1 Ir1 N1 C9 -178.6(7) . . . . ?
C10 Ir1 N1 C9 -88.3(7) . . . . ?
N3 Ir1 N1 C9 -137.6(14) . . . . ?
N5 Ir1 N1 C9 84.3(7) . . . . ?
N6 Ir1 N1 C9 8.3(7) . . . . ?
C1 Ir1 N1 N2 -1.1(4) . . . . ?
C10 Ir1 N1 N2 89.2(5) . . . . ?
N3 Ir1 N1 N2 39.9(17) . . . . ?
N5 Ir1 N1 N2 -98.2(4) . . . . ?
N6 Ir1 N1 N2 -174.2(4) . . . . ?
C1 Ir1 N6 C22 41.8(16) . . . . ?
C10 Ir1 N6 C22 -171.2(4) . . . . ?
N1 Ir1 N6 C22 93.8(4) . . . . ?
N3 Ir1 N6 C22 -90.7(4) . . . . ?
N5 Ir1 N6 C22 3.4(4) . . . . ?
C1 Ir1 N6 C23 -143.9(13) . . . . ?
C10 Ir1 N6 C23 3.1(6) . . . . ?
N1 Ir1 N6 C23 -91.8(6) . . . . ?
N3 Ir1 N6 C23 83.7(6) . . . . ?
N5 Ir1 N6 C23 177.7(6) . . . . ?
C16 N4 N3 C18 -2.1(7) . . . . ?
C15 N4 N3 C18 -178.4(5) . . . . ?
C16 N4 N3 Ir1 -173.9(4) . . . . ?
C15 N4 N3 Ir1 9.8(7) . . . . ?
C1 Ir1 N3 C18 -84.9(6) . . . . ?
C10 Ir1 N3 C18 -175.5(7) . . . . ?
N1 Ir1 N3 C18 -125.5(14) . . . . ?
N5 Ir1 N3 C18 12.5(6) . . . . ?
N6 Ir1 N3 C18 88.6(6) . . . . ?
C1 Ir1 N3 N4 83.4(4) . . . . ?
C10 Ir1 N3 N4 -7.1(4) . . . . ?
N1 Ir1 N3 N4 42.9(17) . . . . ?
N5 Ir1 N3 N4 -179.1(4) . . . . ?
N6 Ir1 N3 N4 -103.0(4) . . . . ?
C26 C25 N8 C21 56.4(10) . . . . ?
C30 C25 N8 C21 -126.1(8) . . . . ?
C26 C25 N8 C20 -106.7(8) . . . . ?
C30 C25 N8 C20 70.8(9) . . . . ?
C9 N1 N2 C7 0.2(8) . . . . ?
Ir1 N1 N2 C7 -178.0(6) . . . . ?
C9 N1 N2 C6 -179.8(6) . . . . ?
Ir1 N1 N2 C6 2.0(7) . . . . ?
C21 N8 C20 C19 -0.7(7) . . . . ?
C25 N8 C20 C19 165.3(6) . . . . ?
C22 N6 C23 C24 1.8(8) . . . . ?
Ir1 N6 C23 C24 -172.9(5) . . . . ?
C7 N2 C6 C5 -3.3(13) . . . . ?
N1 N2 C6 C5 176.7(6) . . . . ?
C7 N2 C6 C1 178.1(8) . . . . ?
N1 N2 C6 C1 -1.9(8) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
Ir1 C1 C6 C5 -177.7(5) . . . . ?
C2 C1 C6 N2 178.8(5) . . . . ?
Ir1 C1 C6 N2 0.9(7) . . . . ?
N8 C20 C19 N5 -0.1(7) . . . . ?
C21 N5 C19 C20 0.9(7) . . . . ?
Ir1 N5 C19 C20 -167.3(5) . . . . ?
C22 N7 C31 C36 50.4(10) . . . . ?
C24 N7 C31 C36 -109.0(8) . . . . ?
C22 N7 C31 C32 -133.0(8) . . . . ?
C24 N7 C31 C32 67.6(9) . . . . ?
C26 C25 C30 C29 0.5(13) . . . . ?
N8 C25 C30 C29 -176.8(7) . . . . ?
C6 C1 C2 C3 -0.9(9) . . . . ?
Ir1 C1 C2 C3 176.5(5) . . . . ?
C1 C2 C3 F1 -179.7(6) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C32 C31 C36 C35 -1.2(12) . . . . ?
N7 C31 C36 C35 175.3(7) . . . . ?
C11 C10 C15 C14 1.7(9) . . . . ?
Ir1 C10 C15 C14 -176.6(5) . . . . ?
C11 C10 C15 N4 179.2(5) . . . . ?
Ir1 C10 C15 N4 0.9(7) . . . . ?
N3 N4 C15 C14 170.3(6) . . . . ?
C16 N4 C15 C14 -4.9(11) . . . . ?
N3 N4 C15 C10 -7.1(8) . . . . ?
C16 N4 C15 C10 177.7(6) . . . . ?
C36 C31 C32 C33 0.4(13) . . . . ?
N7 C31 C32 C33 -176.1(8) . . . . ?
N6 C23 C24 N7 -1.9(8) . . . . ?
C22 N7 C24 C23 1.2(8) . . . . ?
C31 N7 C24 C23 164.7(6) . . . . ?
C20 N8 C21 N5 1.3(7) . . . . ?
C25 N8 C21 N5 -163.9(6) . . . . ?
C20 N8 C21 C22 179.9(7) . . . . ?
C25 N8 C21 C22 14.7(12) . . . . ?
C19 N5 C21 N8 -1.4(7) . . . . ?
Ir1 N5 C21 N8 169.9(4) . . . . ?
C19 N5 C21 C22 179.7(5) . . . . ?
Ir1 N5 C21 C22 -9.0(7) . . . . ?
N2 C6 C5 C4 -177.2(7) . . . . ?
C1 C6 C5 C4 1.3(11) . . . . ?
N2 C6 C5 F2 1.4(11) . . . . ?
C1 C6 C5 F2 179.9(6) . . . . ?
C18 C17 C16 N4 -1.8(8) . . . . ?
N3 N4 C16 C17 2.4(8) . . . . ?
C15 N4 C16 C17 177.9(7) . . . . ?
C10 C15 C14 F3 -179.8(6) . . . . ?
N4 C15 C14 F3 3.0(10) . . . . ?
C10 C15 C14 C13 -1.0(11) . . . . ?
N4 C15 C14 C13 -178.3(7) . . . . ?
N4 N3 C18 C17 0.9(7) . . . . ?
Ir1 N3 C18 C17 169.7(5) . . . . ?
C16 C17 C18 N3 0.6(8) . . . . ?
C30 C25 C26 C27 -0.3(14) . . . . ?
N8 C25 C26 C27 177.0(8) . . . . ?
F2 C5 C4 C3 179.6(6) . . . . ?
C6 C5 C4 C3 -1.8(11) . . . . ?
F1 C3 C4 C5 -178.9(6) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C33 C34 C35 C36 0.8(15) . . . . ?
C31 C36 C35 C34 0.5(14) . . . . ?
C23 N6 C22 N7 -1.0(7) . . . . ?
Ir1 N6 C22 N7 174.9(4) . . . . ?
C23 N6 C22 C21 175.0(5) . . . . ?
Ir1 N6 C22 C21 -9.1(7) . . . . ?
C24 N7 C22 N6 -0.1(7) . . . . ?
C31 N7 C22 N6 -161.8(6) . . . . ?
C24 N7 C22 C21 -175.1(7) . . . . ?
C31 N7 C22 C21 23.2(11) . . . . ?
N8 C21 C22 N6 -166.5(7) . . . . ?
N5 C21 C22 N6 12.0(8) . . . . ?
N8 C21 C22 N7 8.3(12) . . . . ?
N5 C21 C22 N7 -173.2(6) . . . . ?
C13 C12 C11 C10 2.6(13) . . . . ?
F4 C12 C11 C10 -178.8(7) . . . . ?
C15 C10 C11 C12 -2.4(10) . . . . ?
Ir1 C10 C11 C12 175.6(6) . . . . ?
C35 C34 C33 C32 -1.6(16) . . . . ?
C31 C32 C33 C34 1.0(15) . . . . ?
F4 C12 C13 C14 179.6(7) . . . . ?
C11 C12 C13 C14 -1.8(13) . . . . ?
F3 C14 C13 C12 179.7(7) . . . . ?
C15 C14 C13 C12 1.0(12) . . . . ?
C27 C28 C29 C30 0.6(19) . . . . ?
C25 C30 C29 C28 -0.7(16) . . . . ?
N2 N1 C9 C8 -0.8(9) . . . . ?
Ir1 N1 C9 C8 176.9(6) . . . . ?
N1 C9 C8 C7 1.1(11) . . . . ?
C29 C28 C27 C26 -0.4(18) . . . . ?
C25 C26 C27 C28 0.2(15) . . . . ?
C9 C8 C7 N2 -0.9(12) . . . . ?
N1 N2 C7 C8 0.5(11) . . . . ?
C6 N2 C7 C8 -179.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.82
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.104
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 -0.132 0.250 314 90 ' '
2 0.000 0.132 0.750 314 89 ' '
3 0.500 0.368 0.250 314 90 ' '
4 0.500 0.632 0.750 314 89 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_mm
_database_code_depnum_ccdc_archive 'CCDC 1425963'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H21 Cl2 F10 Ir N7 P'
_chemical_formula_weight         999.64

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'

_symmetry_cell_setting           'MONOCLINIC '
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn '

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

_cell_length_a                   9.8440(4)
_cell_length_b                   24.2180(11)
_cell_length_c                   15.7880(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8570(10)
_cell_angle_gamma                90.00
_cell_volume                     3683.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23770
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3423
_exptl_absorpt_correction_T_max  0.4423
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            64539
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         26.07
_reflns_number_total             7274
_reflns_number_gt                5818
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0505P)²+14.0747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7274
_refine_ls_number_parameters     473
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.083
_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 0.60517(2) 0.440612(10) 0.269781(14) 0.04175(12) Uani 1 1 d . . .
P1 P 1.0519(3) 0.58893(11) 0.16937(18) 0.0804(7) Uani 1 1 d . . .
F1 F 1.0117(6) 0.3655(2) 0.5316(3) 0.0959(18) Uani 1 1 d . . .
N5 N 0.4897(5) 0.4796(2) 0.1546(3) 0.0477(13) Uani 1 1 d . . .
F3 F 0.3045(7) 0.2503(2) 0.2296(4) 0.109(2) Uani 1 1 d . . .
N7 N 0.6366(6) 0.6108(2) 0.2448(4) 0.0506(13) Uani 1 1 d . . .
C5 C 0.6129(8) 0.4167(3) 0.4494(4) 0.0537(16) Uani 1 1 d . . .
N4 N 0.7652(6) 0.4189(2) 0.2138(3) 0.0487(12) Uani 1 1 d . . .
C6 C 0.6995(7) 0.4145(3) 0.3890(4) 0.0475(15) Uani 1 1 d . . .
N6 N 0.6626(5) 0.5243(2) 0.2872(3) 0.0425(11) Uani 1 1 d . . .
C15 C 0.5525(7) 0.3616(3) 0.2373(4) 0.0459(14) Uani 1 1 d . . .
F5 F 1.0890(7) 0.5302(3) 0.1385(5) 0.119(2) Uani 1 1 d . . .
F4 F 0.7214(7) 0.2544(2) 0.1325(4) 0.106(2) Uani 1 1 d . . .
C27 C 0.5912(7) 0.6609(3) 0.1979(5) 0.0558(17) Uani 1 1 d D . .
F7 F 0.8929(6) 0.5736(3) 0.1428(5) 0.128(3) Uani 1 1 d . . .
C25 C 0.7493(7) 0.5563(3) 0.3450(4) 0.0471(15) Uani 1 1 d . . .
H25 H 0.8101 0.5434 0.3941 0.056 Uiso 1 1 calc R . .
N3 N 0.7641(6) 0.3654(2) 0.1871(4) 0.0538(14) Uani 1 1 d . . .
N2 N 0.4491(6) 0.4530(2) 0.3331(3) 0.0492(13) Uani 1 1 d . . .
C24 C 0.5938(7) 0.5587(3) 0.2252(4) 0.0440(14) Uani 1 1 d . . .
C26 C 0.7338(7) 0.6098(3) 0.3203(4) 0.0526(16) Uani 1 1 d . . .
H26 H 0.7803 0.6400 0.3491 0.063 Uiso 1 1 calc R . .
N1 N 0.4764(7) 0.4368(2) 0.4170(4) 0.0585(15) Uani 1 1 d . . .
F2 F 0.5753(7) 0.4045(3) 0.5910(3) 0.0988(18) Uani 1 1 d . . .
F8 F 1.0153(8) 0.6453(3) 0.2065(6) 0.143(3) Uani 1 1 d . . .
C9 C 0.3182(8) 0.4712(4) 0.3161(6) 0.067(2) Uani 1 1 d . . .
H9 H 0.2724 0.4852 0.2631 0.080 Uiso 1 1 calc R . .
F6 F 1.0417(9) 0.5594(3) 0.2617(4) 0.123(2) Uani 1 1 d . . .
C22 C 0.4129(8) 0.5652(3) 0.0862(5) 0.0617(19) Uani 1 1 d . . .
H22 H 0.4172 0.6035 0.0852 0.074 Uiso 1 1 calc R . .
C23 C 0.4966(6) 0.5358(3) 0.1522(4) 0.0448(14) Uani 1 1 d . . .
F10 F 1.2094(7) 0.5980(4) 0.2114(6) 0.149(3) Uani 1 1 d . . .
F9 F 1.0755(14) 0.6140(3) 0.0861(5) 0.202(5) Uani 1 1 d . . .
C10 C 0.4358(8) 0.3319(3) 0.2475(5) 0.0615(18) Uani 1 1 d . . .
H10 H 0.3688 0.3483 0.2731 0.074 Uiso 1 1 calc R . .
C2 C 0.8766(9) 0.3830(3) 0.5040(5) 0.069(2) Uani 1 1 d . . .
C32 C 0.4818(9) 0.6897(3) 0.2163(7) 0.089(3) Uani 1 1 d D . .
H32 H 0.4368 0.6774 0.2591 0.106 Uiso 1 1 calc R . .
C8 C 0.2610(10) 0.4662(4) 0.3878(6) 0.082(3) Uani 1 1 d . . .
H8 H 0.1710 0.4753 0.3923 0.098 Uiso 1 1 calc R . .
C11 C 0.4206(10) 0.2778(4) 0.2190(6) 0.075(2) Uani 1 1 d . . .
C30 C 0.5017(11) 0.7548(5) 0.1051(8) 0.110(4) Uani 1 1 d DU . .
H30 H 0.4726 0.7871 0.0749 0.132 Uiso 1 1 calc R . .
C13 C 0.6266(10) 0.2801(3) 0.1704(6) 0.071(2) Uani 1 1 d . . .
C17 C 0.9553(9) 0.4033(4) 0.1642(6) 0.081(3) Uani 1 1 d . . .
H17 H 1.0402 0.4087 0.1483 0.098 Uiso 1 1 calc R . .
C16 C 0.8813(7) 0.4412(3) 0.2003(5) 0.0596(18) Uani 1 1 d . . .
H16 H 0.9088 0.4775 0.2135 0.072 Uiso 1 1 calc R . .
C14 C 0.6487(8) 0.3342(3) 0.1974(4) 0.0545(16) Uani 1 1 d . . .
C20 C 0.3174(8) 0.4813(4) 0.0254(5) 0.071(2) Uani 1 1 d . . .
H20 H 0.2561 0.4622 -0.0172 0.086 Uiso 1 1 calc R . .
C28 C 0.6551(10) 0.6775(4) 0.1329(7) 0.099(3) Uani 1 1 d DU . .
H28 H 0.7298 0.6576 0.1211 0.119 Uiso 1 1 calc R . .
C3 C 0.7949(11) 0.3843(4) 0.5637(5) 0.080(3) Uani 1 1 d . . .
H3 H 0.8280 0.3738 0.6208 0.096 Uiso 1 1 calc R . .
C18 C 0.8792(9) 0.3557(4) 0.1563(6) 0.074(2) Uani 1 1 d . . .
H18 H 0.9029 0.3224 0.1336 0.089 Uiso 1 1 calc R . .
C1 C 0.8342(8) 0.3966(3) 0.4185(5) 0.0571(18) Uani 1 1 d . . .
H1 H 0.8951 0.3939 0.3808 0.068 Uiso 1 1 calc R . .
C7 C 0.3631(10) 0.4452(4) 0.4512(6) 0.080(3) Uani 1 1 d . . .
H7 H 0.3560 0.4379 0.5079 0.096 Uiso 1 1 calc R . .
C12 C 0.5131(11) 0.2509(4) 0.1804(6) 0.080(3) Uani 1 1 d . . .
H12 H 0.4994 0.2144 0.1620 0.096 Uiso 1 1 calc R . .
C21 C 0.3236(9) 0.5373(4) 0.0225(5) 0.072(2) Uani 1 1 d . . .
H21 H 0.2677 0.5566 -0.0225 0.087 Uiso 1 1 calc R . .
C4 C 0.6609(10) 0.4019(3) 0.5350(5) 0.070(2) Uani 1 1 d . . .
C19 C 0.4020(8) 0.4528(3) 0.0917(4) 0.0577(18) Uani 1 1 d . . .
H19 H 0.3981 0.4145 0.0927 0.069 Uiso 1 1 calc R . .
C29 C 0.6080(14) 0.7240(5) 0.0850(10) 0.166(8) Uani 1 1 d D . .
H29 H 0.6483 0.7345 0.0392 0.199 Uiso 1 1 calc R . .
C31 C 0.4388(12) 0.7372(4) 0.1705(8) 0.120(5) Uani 1 1 d D . .
H31 H 0.3662 0.7577 0.1840 0.144 Uiso 1 1 calc R . .
Cl2 Cl 0.1264(6) 0.7983(2) 0.0281(4) 0.1792(18) Uiso 1 1 d . . .
Cl1 Cl 1.1081(6) 0.2660(2) 0.0484(4) 0.1879(19) Uiso 1 1 d . . .
C34 C 0.9884(19) 0.2504(8) -0.0465(12) 0.163(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.020(6) . ?
Ir1 C15 2.021(6) . ?
Ir1 C6 2.022(6) . ?
Ir1 N4 2.027(6) . ?
Ir1 N6 2.107(5) . ?
Ir1 N5 2.155(5) . ?
P1 F9 1.509(8) . ?
P1 F8 1.556(6) . ?
P1 F5 1.570(6) . ?
P1 F10 1.572(7) . ?
P1 F7 1.579(7) . ?
P1 F6 1.646(7) . ?
F1 C2 1.378(9) . ?
N5 C19 1.342(8) . ?
N5 C23 1.364(9) . ?
F3 C11 1.362(10) . ?
N7 C24 1.348(8) . ?
N7 C26 1.368(9) . ?
N7 C27 1.442(8) . ?
C5 C4 1.385(10) . ?
C5 C6 1.404(10) . ?
C5 N1 1.421(9) . ?
N4 C16 1.320(9) . ?
N4 N3 1.363(8) . ?
C6 C1 1.381(9) . ?
N6 C24 1.355(8) . ?
N6 C25 1.358(8) . ?
C15 C10 1.392(10) . ?
C15 C14 1.406(9) . ?
F4 C13 1.358(9) . ?
C27 C32 1.363(7) . ?
C27 C28 1.370(8) . ?
C25 C26 1.351(9) . ?
C25 H25 0.9300 . ?
N3 C18 1.342(9) . ?
N3 C14 1.401(9) . ?
N2 C9 1.335(9) . ?
N2 N1 1.355(8) . ?
C24 C23 1.449(9) . ?
C26 H26 0.9300 . ?
N1 C7 1.350(11) . ?
F2 C4 1.342(10) . ?
C9 C8 1.369(12) . ?
C9 H9 0.9300 . ?
C22 C21 1.370(12) . ?
C22 C23 1.384(9) . ?
C22 H22 0.9300 . ?
C10 C11 1.383(12) . ?
C10 H10 0.9300 . ?
C2 C3 1.358(13) . ?
C2 C1 1.370(10) . ?
C32 C31 1.379(8) . ?
C32 H32 0.9300 . ?
C8 C7 1.363(13) . ?
C8 H8 0.9300 . ?
C11 C12 1.362(13) . ?
C30 C29 1.373(9) . ?
C30 C31 1.376(8) . ?
C30 H30 0.9300 . ?
C13 C12 1.359(12) . ?
C13 C14 1.383(10) . ?
C17 C16 1.368(11) . ?
C17 C18 1.366(13) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C20 C21 1.359(13) . ?
C20 C19 1.380(11) . ?
C20 H20 0.9300 . ?
C28 C29 1.384(8) . ?
C28 H28 0.9300 . ?
C3 C4 1.371(12) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?
Cl2 C34 1.701(18) 3_665 ?
Cl1 C34 1.747(18) . ?
C34 Cl2 1.701(18) 3_665 ?

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
N2 Ir1 C15 94.8(2) . . ?
N2 Ir1 C6 80.6(3) . . ?
C15 Ir1 C6 89.1(2) . . ?
N2 Ir1 N4 172.8(2) . . ?
C15 Ir1 N4 80.0(2) . . ?
C6 Ir1 N4 94.3(2) . . ?
N2 Ir1 N6 90.2(2) . . ?
C15 Ir1 N6 172.7(2) . . ?
C6 Ir1 N6 96.9(2) . . ?
N4 Ir1 N6 95.4(2) . . ?
N2 Ir1 N5 91.7(2) . . ?
C15 Ir1 N5 97.9(2) . . ?
C6 Ir1 N5 170.0(2) . . ?
N4 Ir1 N5 93.9(2) . . ?
N6 Ir1 N5 76.7(2) . . ?
F9 P1 F8 93.7(5) . . ?
F9 P1 F5 90.4(4) . . ?
F8 P1 F5 175.9(5) . . ?
F9 P1 F10 89.8(6) . . ?
F8 P1 F10 90.2(5) . . ?
F5 P1 F10 89.2(4) . . ?
F9 P1 F7 100.7(6) . . ?
F8 P1 F7 90.7(4) . . ?
F5 P1 F7 89.2(4) . . ?
F10 P1 F7 169.5(5) . . ?
F9 P1 F6 174.4(6) . . ?
F8 P1 F6 89.3(4) . . ?
F5 P1 F6 86.6(4) . . ?
F10 P1 F6 85.5(5) . . ?
F7 P1 F6 84.0(5) . . ?
C19 N5 C23 119.3(6) . . ?
C19 N5 Ir1 124.1(5) . . ?
C23 N5 Ir1 116.1(4) . . ?
C24 N7 C26 108.2(5) . . ?
C24 N7 C27 128.4(6) . . ?
C26 N7 C27 123.4(6) . . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 N1 123.2(7) . . ?
C6 C5 N1 115.5(6) . . ?
C16 N4 N3 106.9(6) . . ?
C16 N4 Ir1 137.8(5) . . ?
N3 N4 Ir1 115.1(4) . . ?
C1 C6 C5 117.3(6) . . ?
C1 C6 Ir1 129.6(5) . . ?
C5 C6 Ir1 113.1(5) . . ?
C24 N6 C25 106.7(5) . . ?
C24 N6 Ir1 114.5(4) . . ?
C25 N6 Ir1 138.8(4) . . ?
C10 C15 C14 117.1(6) . . ?
C10 C15 Ir1 129.4(5) . . ?
C14 C15 Ir1 113.5(5) . . ?
C32 C27 C28 121.0(7) . . ?
C32 C27 N7 119.7(6) . . ?
C28 C27 N7 119.3(6) . . ?
C26 C25 N6 109.6(6) . . ?
C26 C25 H25 125.2 . . ?
N6 C25 H25 125.2 . . ?
C18 N3 N4 109.0(6) . . ?
C18 N3 C14 135.4(7) . . ?
N4 N3 C14 115.6(5) . . ?
C9 N2 N1 106.4(6) . . ?
C9 N2 Ir1 138.6(5) . . ?
N1 N2 Ir1 115.0(4) . . ?
N7 C24 N6 108.9(6) . . ?
N7 C24 C23 131.7(6) . . ?
N6 C24 C23 119.4(6) . . ?
C25 C26 N7 106.7(6) . . ?
C25 C26 H26 126.7 . . ?
N7 C26 H26 126.7 . . ?
C7 N1 N2 109.4(6) . . ?
C7 N1 C5 134.9(7) . . ?
N2 N1 C5 115.7(6) . . ?
N2 C9 C8 110.4(8) . . ?
N2 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
C21 C22 C23 119.5(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
N5 C23 C22 120.6(6) . . ?
N5 C23 C24 112.8(5) . . ?
C22 C23 C24 126.6(7) . . ?
C11 C10 C15 119.2(8) . . ?
C11 C10 H10 120.4 . . ?
C15 C10 H10 120.4 . . ?
C3 C2 C1 125.0(8) . . ?
C3 C2 F1 117.3(7) . . ?
C1 C2 F1 117.7(8) . . ?
C27 C32 C31 119.0(8) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C7 C8 C9 105.9(7) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
C12 C11 F3 118.4(8) . . ?
C12 C11 C10 124.2(8) . . ?
F3 C11 C10 117.4(9) . . ?
C29 C30 C31 119.2(9) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C12 C13 F4 118.0(8) . . ?
C12 C13 C14 122.6(8) . . ?
F4 C13 C14 119.5(8) . . ?
C16 C17 C18 106.0(7) . . ?
C16 C17 H17 127.0 . . ?
C18 C17 H17 127.0 . . ?
N4 C16 C17 110.3(8) . . ?
N4 C16 H16 124.9 . . ?
C17 C16 H16 124.9 . . ?
C13 C14 N3 123.7(7) . . ?
C13 C14 C15 120.5(7) . . ?
N3 C14 C15 115.8(6) . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C27 C28 C29 119.6(8) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C2 C3 C4 116.4(7) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
N3 C18 C17 107.9(7) . . ?
N3 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
C2 C1 C6 119.0(8) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
N1 C7 C8 108.0(7) . . ?
N1 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
C13 C12 C11 116.4(8) . . ?
C13 C12 H12 121.8 . . ?
C11 C12 H12 121.8 . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
F2 C4 C3 119.3(7) . . ?
F2 C4 C5 119.7(8) . . ?
C3 C4 C5 121.0(8) . . ?
N5 C19 C20 121.1(8) . . ?
N5 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C30 C29 C28 120.1(9) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C31 C32 121.0(9) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
Cl2 C34 Cl1 111.0(11) 3_665 . ?

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
N2 Ir1 N5 C19 -88.7(6) . . . . ?
C15 Ir1 N5 C19 6.4(6) . . . . ?
C6 Ir1 N5 C19 -128.0(14) . . . . ?
N4 Ir1 N5 C19 86.8(5) . . . . ?
N6 Ir1 N5 C19 -178.5(6) . . . . ?
N2 Ir1 N5 C23 83.6(5) . . . . ?
C15 Ir1 N5 C23 178.7(4) . . . . ?
C6 Ir1 N5 C23 44.3(16) . . . . ?
N4 Ir1 N5 C23 -100.9(4) . . . . ?
N6 Ir1 N5 C23 -6.3(4) . . . . ?
N2 Ir1 N4 C16 -132.0(16) . . . . ?
C15 Ir1 N4 C16 -176.2(8) . . . . ?
C6 Ir1 N4 C16 -87.9(8) . . . . ?
N6 Ir1 N4 C16 9.5(8) . . . . ?
N5 Ir1 N4 C16 86.4(8) . . . . ?
N2 Ir1 N4 N3 41.5(19) . . . . ?
C15 Ir1 N4 N3 -2.7(4) . . . . ?
C6 Ir1 N4 N3 85.7(5) . . . . ?
N6 Ir1 N4 N3 -177.0(4) . . . . ?
N5 Ir1 N4 N3 -100.0(5) . . . . ?
C4 C5 C6 C1 0.3(11) . . . . ?
N1 C5 C6 C1 178.3(6) . . . . ?
C4 C5 C6 Ir1 -178.2(6) . . . . ?
N1 C5 C6 Ir1 -0.2(8) . . . . ?
N2 Ir1 C6 C1 -176.6(7) . . . . ?
C15 Ir1 C6 C1 88.3(6) . . . . ?
N4 Ir1 C6 C1 8.4(6) . . . . ?
N6 Ir1 C6 C1 -87.6(6) . . . . ?
N5 Ir1 C6 C1 -136.7(12) . . . . ?
N2 Ir1 C6 C5 1.6(5) . . . . ?
C15 Ir1 C6 C5 -93.4(5) . . . . ?
N4 Ir1 C6 C5 -173.3(5) . . . . ?
N6 Ir1 C6 C5 90.7(5) . . . . ?
N5 Ir1 C6 C5 41.5(17) . . . . ?
N2 Ir1 N6 C24 -86.6(4) . . . . ?
C15 Ir1 N6 C24 47.5(19) . . . . ?
C6 Ir1 N6 C24 -167.2(5) . . . . ?
N4 Ir1 N6 C24 97.8(4) . . . . ?
N5 Ir1 N6 C24 5.1(4) . . . . ?
N2 Ir1 N6 C25 91.4(7) . . . . ?
C15 Ir1 N6 C25 -134.4(17) . . . . ?
C6 Ir1 N6 C25 10.9(7) . . . . ?
N4 Ir1 N6 C25 -84.1(7) . . . . ?
N5 Ir1 N6 C25 -176.8(7) . . . . ?
N2 Ir1 C15 C10 7.6(6) . . . . ?
C6 Ir1 C15 C10 88.0(6) . . . . ?
N4 Ir1 C15 C10 -177.5(7) . . . . ?
N6 Ir1 C15 C10 -126.4(17) . . . . ?
N5 Ir1 C15 C10 -84.9(6) . . . . ?
N2 Ir1 C15 C14 -173.8(5) . . . . ?
C6 Ir1 C15 C14 -93.3(5) . . . . ?
N4 Ir1 C15 C14 1.2(5) . . . . ?
N6 Ir1 C15 C14 52(2) . . . . ?
N5 Ir1 C15 C14 93.8(5) . . . . ?
C24 N7 C27 C32 89.7(10) . . . . ?
C26 N7 C27 C32 -89.4(10) . . . . ?
C24 N7 C27 C28 -87.5(10) . . . . ?
C26 N7 C27 C28 93.4(10) . . . . ?
C24 N6 C25 C26 0.8(8) . . . . ?
Ir1 N6 C25 C26 -177.4(5) . . . . ?
C16 N4 N3 C18 -0.8(8) . . . . ?
Ir1 N4 N3 C18 -176.3(5) . . . . ?
C16 N4 N3 C14 179.2(6) . . . . ?
Ir1 N4 N3 C14 3.7(7) . . . . ?
C15 Ir1 N2 C9 -91.0(8) . . . . ?
C6 Ir1 N2 C9 -179.3(8) . . . . ?
N4 Ir1 N2 C9 -134.6(16) . . . . ?
N6 Ir1 N2 C9 83.8(8) . . . . ?
N5 Ir1 N2 C9 7.1(8) . . . . ?
C15 Ir1 N2 N1 85.4(5) . . . . ?
C6 Ir1 N2 N1 -2.9(5) . . . . ?
N4 Ir1 N2 N1 41.8(19) . . . . ?
N6 Ir1 N2 N1 -99.9(5) . . . . ?
N5 Ir1 N2 N1 -176.5(5) . . . . ?
C26 N7 C24 N6 -0.1(7) . . . . ?
C27 N7 C24 N6 -179.4(6) . . . . ?
C26 N7 C24 C23 -177.9(7) . . . . ?
C27 N7 C24 C23 2.9(11) . . . . ?
C25 N6 C24 N7 -0.4(7) . . . . ?
Ir1 N6 C24 N7 178.3(4) . . . . ?
C25 N6 C24 C23 177.7(6) . . . . ?
Ir1 N6 C24 C23 -3.6(7) . . . . ?
N6 C25 C26 N7 -0.8(8) . . . . ?
C24 N7 C26 C25 0.6(8) . . . . ?
C27 N7 C26 C25 179.9(6) . . . . ?
C9 N2 N1 C7 -0.2(9) . . . . ?
Ir1 N2 N1 C7 -177.7(6) . . . . ?
C9 N2 N1 C5 -178.9(6) . . . . ?
Ir1 N2 N1 C5 3.6(8) . . . . ?
C4 C5 N1 C7 -2.5(14) . . . . ?
C6 C5 N1 C7 179.5(9) . . . . ?
C4 C5 N1 N2 175.7(7) . . . . ?
C6 C5 N1 N2 -2.2(9) . . . . ?
N1 N2 C9 C8 -0.7(10) . . . . ?
Ir1 N2 C9 C8 175.8(6) . . . . ?
C19 N5 C23 C22 0.8(9) . . . . ?
Ir1 N5 C23 C22 -171.9(5) . . . . ?
C19 N5 C23 C24 178.8(6) . . . . ?
Ir1 N5 C23 C24 6.2(7) . . . . ?
C21 C22 C23 N5 -0.7(11) . . . . ?
C21 C22 C23 C24 -178.5(7) . . . . ?
N7 C24 C23 N5 175.9(6) . . . . ?
N6 C24 C23 N5 -1.7(8) . . . . ?
N7 C24 C23 C22 -6.2(11) . . . . ?
N6 C24 C23 C22 176.2(6) . . . . ?
C14 C15 C10 C11 0.5(10) . . . . ?
Ir1 C15 C10 C11 179.1(6) . . . . ?
C28 C27 C32 C31 -2.3(17) . . . . ?
N7 C27 C32 C31 -179.5(10) . . . . ?
N2 C9 C8 C7 1.3(11) . . . . ?
C15 C10 C11 C12 -0.3(13) . . . . ?
C15 C10 C11 F3 -179.6(7) . . . . ?
N3 N4 C16 C17 0.7(9) . . . . ?
Ir1 N4 C16 C17 174.6(6) . . . . ?
C18 C17 C16 N4 -0.4(11) . . . . ?
C12 C13 C14 N3 -179.4(8) . . . . ?
F4 C13 C14 N3 0.8(12) . . . . ?
C12 C13 C14 C15 0.2(13) . . . . ?
F4 C13 C14 C15 -179.6(7) . . . . ?
C18 N3 C14 C13 -3.1(14) . . . . ?
N4 N3 C14 C13 176.9(7) . . . . ?
C18 N3 C14 C15 177.3(8) . . . . ?
N4 N3 C14 C15 -2.7(9) . . . . ?
C10 C15 C14 C13 -0.4(10) . . . . ?
Ir1 C15 C14 C13 -179.3(6) . . . . ?
C10 C15 C14 N3 179.2(6) . . . . ?
Ir1 C15 C14 N3 0.4(8) . . . . ?
C32 C27 C28 C29 -0.1(18) . . . . ?
N7 C27 C28 C29 177.0(12) . . . . ?
C1 C2 C3 C4 -1.5(14) . . . . ?
F1 C2 C3 C4 179.8(7) . . . . ?
N4 N3 C18 C17 0.6(10) . . . . ?
C14 N3 C18 C17 -179.4(8) . . . . ?
C16 C17 C18 N3 -0.1(11) . . . . ?
C3 C2 C1 C6 1.6(12) . . . . ?
F1 C2 C1 C6 -179.7(6) . . . . ?
C5 C6 C1 C2 -0.9(10) . . . . ?
Ir1 C6 C1 C2 177.3(6) . . . . ?
N2 N1 C7 C8 1.0(10) . . . . ?
C5 N1 C7 C8 179.3(8) . . . . ?
C9 C8 C7 N1 -1.4(12) . . . . ?
F4 C13 C12 C11 179.8(8) . . . . ?
C14 C13 C12 C11 0.0(14) . . . . ?
F3 C11 C12 C13 179.3(8) . . . . ?
C10 C11 C12 C13 0.1(15) . . . . ?
C19 C20 C21 C22 -0.9(13) . . . . ?
C23 C22 C21 C20 0.7(12) . . . . ?
C2 C3 C4 F2 -179.5(8) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C6 C5 C4 F2 -180.0(7) . . . . ?
N1 C5 C4 F2 2.2(12) . . . . ?
C6 C5 C4 C3 -0.2(12) . . . . ?
N1 C5 C4 C3 -178.0(8) . . . . ?
C23 N5 C19 C20 -0.9(10) . . . . ?
Ir1 N5 C19 C20 171.2(5) . . . . ?
C21 C20 C19 N5 1.0(12) . . . . ?
C31 C30 C29 C28 -3(2) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C27 C32 C31 C30 2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.105
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 1425964'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28.50 H23 Cl3 F10 Ir N8 P'
_chemical_formula_weight         997.07

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2530(8)
_cell_length_b                   11.5830(8)
_cell_length_c                   15.2630(11)
_cell_angle_alpha                103.2960(13)
_cell_angle_beta                 99.1430(15)
_cell_angle_gamma                109.7520(14)
_cell_volume                     1760.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10207
_cell_measurement_theta_min      1.962
_cell_measurement_theta_max      25.000

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    4.154
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            10207
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6197
_reflns_number_gt                4968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-Cl3
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 ∼ F2 ∼ F3 ∼ F4 ∼ F5 ∼ F6 ∼ F7 ∼ F8 ∼ F10
∼ F12 ∼ F13 ∼ F14 ∼ F15 ∼ F16 ∼ F17 ∼ F20 ∼ F21
∼ F23 ∼ F24 ∼ F25 ∼ F26 ∼ F27: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.03
C28A ∼ Cl1A ∼ Cl2A ∼ C28B ∼ Cl1B ∼ Cl2B: within 5A with
sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(Cl3) = Uanis(C29)
4. Others
 Sof(C28B)=Sof(H28c)=Sof(H28d)=Sof(Cl1B)=Sof(Cl2B)=1-FVAR(1)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(Cl1A)=Sof(Cl2A)=FVAR(1)
 Fixed Sof: F5(0.25) F6(0.25) F7(0.25) F8(0.25) F10(0.25) F12(0.25) F13(0.25)
 F14(0.25) F15(0.25) F16(0.25) F17(0.25) F20(0.25) F21(0.25) F23(0.25)
 F24(0.25) F25(0.25) F26(0.25) F27(0.25) C29(0.5) H29a(0.5) H29b(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C28A(H28a,H28b), C28B(H28c,H28d), C29(H29a,H29b)
5.b Me refined with riding coordinates:
 C26(H26a,H26b,H26c), C27(H27a,H27b,H27c)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6197
_refine_ls_number_parameters     653
_refine_ls_number_restraints     1773
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.75708(2) 0.38473(2) 0.22151(2) 0.03106(3) Uani 1 1 d . . . . .
C1 C 0.7249(2) 0.2852(2) 0.08829(17) 0.0336(8) Uani 1 1 d . . . . .
C2 C 0.6093(2) 0.1932(2) 0.02475(18) 0.0396(9) Uani 1 1 d . . . . .
H2A H 0.5319 0.1696 0.0432 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6098(3) 0.1377(2) -0.06475(19) 0.0467(10) Uani 1 1 d . . . . .
C4 C 0.7178(3) 0.1657(3) -0.09740(19) 0.0551(11) Uani 1 1 d . . . . .
H4A H 0.7139 0.1260 -0.1587 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8340(3) 0.2552(2) -0.03645(18) 0.0448(9) Uani 1 1 d . . . . .
C6 C 0.8375(2) 0.3153(2) 0.05506(17) 0.0345(8) Uani 1 1 d . . . . .
C7 C 1.0803(3) 0.4633(3) 0.11949(19) 0.0507(10) Uani 1 1 d . . . . .
H7A H 1.1141 0.4473 0.0683 0.061 Uiso 1 1 calc R U . . .
C8 C 1.1497(3) 0.5468(3) 0.2044(2) 0.0563(11) Uani 1 1 d . . . . .
H8A H 1.2384 0.5988 0.2233 0.068 Uiso 1 1 calc R U . . .
C9 C 1.0594(3) 0.5378(2) 0.25714(19) 0.0450(10) Uani 1 1 d . . . . .
H9A H 1.0791 0.5843 0.3196 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7018(2) 0.5113(2) 0.17217(17) 0.0368(8) Uani 1 1 d . . . . .
C11 C 0.7785(3) 0.6144(2) 0.14467(18) 0.0449(9) Uani 1 1 d . . . . .
H11A H 0.8672 0.6338 0.1505 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7184(3) 0.6851(2) 0.10900(19) 0.0560(10) Uani 1 1 d . . . . .
C13 C 0.5890(3) 0.6619(3) 0.0965(2) 0.0577(10) Uani 1 1 d . . . . .
H13A H 0.5522 0.7120 0.0716 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5168(3) 0.5619(3) 0.12210(19) 0.0481(9) Uani 1 1 d . . . . .
C15 C 0.5697(2) 0.4865(2) 0.15893(17) 0.0373(8) Uani 1 1 d . . . . .
C16 C 0.3693(3) 0.3249(3) 0.1867(2) 0.0669(12) Uani 1 1 d . . . . .
H16A H 0.3018 0.3494 0.1661 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3591(3) 0.2270(3) 0.2225(2) 0.0715(13) Uani 1 1 d . . . . .
H17A H 0.2830 0.1714 0.2309 0.086 Uiso 1 1 calc R U . . .
C18 C 0.4815(3) 0.2237(3) 0.24441(18) 0.0490(10) Uani 1 1 d . . . . .
H18A H 0.5023 0.1663 0.2712 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7979(3) 0.1307(2) 0.2315(2) 0.0471(10) Uani 1 1 d . . . . .
H19A H 0.7806 0.1092 0.1670 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8218(3) 0.0469(3) 0.2741(2) 0.0631(12) Uani 1 1 d . . . . .
H20A H 0.8258 -0.0283 0.2392 0.076 Uiso 1 1 calc R U . . .
C21 C 0.8402(3) 0.0740(3) 0.3688(2) 0.0689(12) Uani 1 1 d . . . . .
H21A H 0.8509 0.0149 0.3984 0.083 Uiso 1 1 calc R U . . .
C22 C 0.8425(3) 0.1906(3) 0.4196(2) 0.0594(11) Uani 1 1 d . . . . .
H22A H 0.8581 0.2125 0.4841 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8215(3) 0.2734(2) 0.37362(18) 0.0413(9) Uani 1 1 d . . . . .
C24 C 0.8227(2) 0.3974(2) 0.42139(17) 0.0389(8) Uani 1 1 d . . . . .
C25 C 0.8283(3) 0.5610(3) 0.51844(18) 0.0457(9) Uani 1 1 d . . . . .
C26 C 0.7972(3) 0.6860(2) 0.4072(2) 0.0674(12) Uani 1 1 d . . . . .
H26A H 0.8016 0.7501 0.4616 0.101 Uiso 1 1 calc R U . . .
H26B H 0.8676 0.7218 0.3806 0.101 Uiso 1 1 calc R U . . .
H26C H 0.7153 0.6589 0.3624 0.101 Uiso 1 1 calc R U . . .
C27 C 0.8337(3) 0.6550(3) 0.6044(2) 0.0753(13) Uani 1 1 d . . . . .
H27A H 0.8239 0.7282 0.5899 0.113 Uiso 1 1 calc R U . . .
H27B H 0.7644 0.6154 0.6307 0.113 Uiso 1 1 calc R U . . .
H27C H 0.9163 0.6824 0.6485 0.113 Uiso 1 1 calc R U . . .
N1 N 0.94036(19) 0.45371(18) 0.20657(14) 0.0364(7) Uani 1 1 d . . . . .
N2 N 0.9552(2) 0.40685(19) 0.12028(14) 0.0387(7) Uani 1 1 d . . . . .
N3 N 0.5655(2) 0.31764(18) 0.22057(14) 0.0387(7) Uani 1 1 d . . . . .
N4 N 0.4977(2) 0.38183(19) 0.18628(15) 0.0439(8) Uani 1 1 d . . . . .
N5 N 0.79843(19) 0.24560(18) 0.28064(14) 0.0359(7) Uani 1 1 d . . . . .
N6 N 0.8047(2) 0.47232(19) 0.36986(15) 0.0418(7) Uani 1 1 d . . . . .
N7 N 0.8385(2) 0.4490(2) 0.51303(15) 0.0497(8) Uani 1 1 d . . . . .
N8 N 0.8079(2) 0.57732(19) 0.43261(15) 0.0465(8) Uani 1 1 d . . . . .
F1 F 0.49484(18) 0.05049(16) -0.12369(12) 0.0715(7) Uani 1 1 d . . . . .
F2 F 0.94439(16) 0.28665(17) -0.06511(11) 0.0702(7) Uani 1 1 d . . . . .
F3 F 0.79529(19) 0.78421(15) 0.08226(13) 0.0818(7) Uani 1 1 d . . . . .
F4 F 0.38737(16) 0.53553(16) 0.11118(13) 0.0746(7) Uani 1 1 d . . . . .
P1 P 1.82609(10) 1.04348(7) 0.64356(6) 0.0719(3) Uani 1 1 d D . . . .
F5 F 1.7269(6) 1.0596(7) 0.7009(5) 0.0916(7) Uani 0.25 1 d D U P . .
F6 F 1.9088(7) 0.9813(6) 0.6968(5) 0.0911(7) Uani 0.25 1 d D U P . .
F7 F 1.7596(9) 0.9605(7) 0.5388(4) 0.0920(7) Uani 0.25 1 d D U P . .
F8 F 1.7854(8) 0.9154(6) 0.5627(5) 0.0903(7) Uani 0.25 1 d D U P . .
F9 F 1.9322(8) 1.0942(7) 0.7397(5) 0.0935(7) Uani 0.25 1 d D U P . .
F10 F 1.9063(9) 1.1727(6) 0.7293(5) 0.0925(7) Uani 0.25 1 d D U P . .
F11 F 1.7273(8) 1.0240(7) 0.5447(4) 0.0909(7) Uani 0.25 1 d D U P . .
F12 F 1.7088(7) 0.9982(7) 0.6916(5) 0.0896(7) Uani 0.25 1 d D U P . .
F13 F 1.8594(9) 1.1298(7) 0.7502(4) 0.0905(7) Uani 0.25 1 d D U P . .
F14 F 1.7318(7) 1.0692(6) 0.5635(5) 0.0895(7) Uani 0.25 1 d D U P . .
F15 F 1.6872(6) 1.0004(7) 0.6702(5) 0.0900(7) Uani 0.25 1 d D U P . .
F16 F 1.9752(6) 1.1169(7) 0.6443(5) 0.0915(7) Uani 0.25 1 d D U P . .
F17 F 1.7650(7) 1.1263(5) 0.5959(5) 0.0901(7) Uani 0.25 1 d D U P . .
F18 F 1.8194(8) 1.1739(5) 0.6363(5) 0.0898(7) Uani 0.25 1 d D U P . .
F19 F 1.9462(7) 1.1009(7) 0.6026(5) 0.0904(7) Uani 0.25 1 d D U P . .
F20 F 1.9145(8) 1.1750(6) 0.6348(5) 0.0913(7) Uani 0.25 1 d D U P . .
F21 F 1.8698(8) 0.9490(5) 0.6943(5) 0.0902(7) Uani 0.25 1 d D U P . .
F22 F 1.8429(8) 0.9131(5) 0.6392(6) 0.0912(7) Uani 0.25 1 d D U P . .
F23 F 1.8776(7) 0.9798(6) 0.5611(4) 0.0913(7) Uani 0.25 1 d D U P . .
F24 F 1.7996(7) 1.1663(6) 0.7004(5) 0.0918(7) Uani 0.25 1 d D U P . .
F25 F 1.8821(8) 1.0148(6) 0.7332(4) 0.0918(7) Uani 0.25 1 d D U P . .
F26 F 1.9400(6) 1.0486(7) 0.5917(5) 0.0904(7) Uani 0.25 1 d D U P . .
F27 F 1.7356(9) 0.8911(6) 0.5953(6) 0.0917(7) Uani 0.25 1 d D U P . .
F28 F 1.6856(7) 0.9459(7) 0.6441(5) 0.0926(7) Uani 0.25 1 d D U P . .
C28A C 1.4511(8) 0.7526(9) 0.4343(5) 0.153(2) Uani 0.540(2) 1 d D U P A 1
H28A H 1.4888 0.8369 0.4808 0.184 Uiso 0.540(2) 1 calc R U P A 1
H28B H 1.3569 0.7263 0.4194 0.184 Uiso 0.540(2) 1 calc R U P A 1
Cl1A Cl 1.5036(2) 0.7689(3) 0.3309(2) 0.1659(14) Uani 0.540(2) 1 d D U P A 1
Cl2A Cl 1.4892(3) 0.6470(3) 0.4831(3) 0.1881(17) Uani 0.540(2) 1 d . U P A 1
C28B C 1.4755(10) 0.7852(10) 0.4315(5) 0.159(2) Uani 0.460(2) 1 d D U P A 2
H28C H 1.3942 0.7944 0.4372 0.191 Uiso 0.460(2) 1 calc R U P A 2
H28D H 1.5435 0.8400 0.4879 0.191 Uiso 0.460(2) 1 calc R U P A 2
Cl1B Cl 1.5194(4) 0.8217(4) 0.3314(3) 0.184(2) Uani 0.460(2) 1 d D U P A 2
Cl2B Cl 1.4575(4) 0.6198(4) 0.4082(3) 0.198(2) Uani 0.460(2) 1 d . U P A 2
Cl3 Cl 1.01123(15) 0.10769(15) 0.08005(12) 0.1670(7) Uani 1 1 d D . . . .
C29 C 1.0672(8) -0.0057(7) 0.0489(8) 0.1670(7) Uani 0.5 1 d D . P . .
H29A H 1.0492 -0.0627 0.0888 0.200 Uiso 0.5 1 d R U P . .
H29B H 1.1632 0.0347 0.0592 0.200 Uiso 0.5 1 d R U 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 C1 2.000(2) . ?
Ir1 N1 2.016(2) . ?
Ir1 C10 2.020(3) . ?
Ir1 N3 2.026(2) . ?
Ir1 N6 2.153(2) . ?
Ir1 N5 2.161(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.405(4) . ?
C2 C3 1.371(4) . ?
C2 H2A 0.9300 . ?
C3 F1 1.353(3) . ?
C3 C4 1.354(5) . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9300 . ?
C5 F2 1.344(3) . ?
C5 C6 1.398(4) . ?
C6 N2 1.420(3) . ?
C7 N2 1.341(3) . ?
C7 C8 1.347(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.386(4) . ?
C8 H8A 0.9300 . ?
C9 N1 1.335(3) . ?
C9 H9A 0.9300 . ?
C10 C15 1.386(4) . ?
C10 C11 1.413(4) . ?
C11 C12 1.374(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.361(5) . ?
C12 F3 1.374(3) . ?
C13 C14 1.351(4) . ?
C13 H13A 0.9300 . ?
C14 F4 1.357(3) . ?
C14 C15 1.380(4) . ?
C15 N4 1.406(3) . ?
C16 C17 1.348(5) . ?
C16 N4 1.373(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.380(5) . ?
C17 H17A 0.9300 . ?
C18 N3 1.344(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.359(5) . ?
C19 N5 1.366(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.373(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.384(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.371(5) . ?
C22 H22A 0.9300 . ?
C23 N5 1.342(3) . ?
C23 C24 1.448(4) . ?
C24 N6 1.340(4) . ?
C24 N7 1.345(3) . ?
C25 N7 1.325(4) . ?
C25 N8 1.361(4) . ?
C25 C27 1.478(4) . ?
C26 N8 1.436(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 N2 1.363(3) . ?
N3 N4 1.358(3) . ?
N6 N8 1.350(3) . ?
P1 F5 1.556(7) . ?
P1 F20 1.562(7) . ?
P1 F18 1.565(7) . ?
P1 F8 1.566(6) . ?
P1 F25 1.567(7) . ?
P1 F7 1.571(6) . ?
P1 F22 1.572(7) . ?
P1 F9 1.580(7) . ?
P1 F19 1.585(7) . ?
P1 F6 1.590(8) . ?
P1 F17 1.590(8) . ?
P1 F23 1.600(7) . ?
F5 F12 0.643(10) . ?
F5 F15 0.684(8) . ?
F5 F24 1.232(9) . ?
F5 F28 1.279(9) . ?
F5 F13 1.412(10) . ?
F6 F25 0.763(11) . ?
F6 F22 1.013(8) . ?
F6 F9 1.236(10) . ?
F7 F8 0.804(12) . ?
F7 F11 0.917(13) . ?
F7 F23 1.245(12) . ?
F7 F27 1.307(11) . ?
F7 F14 1.383(12) . ?
F8 F27 0.828(12) . ?
F8 F23 1.061(10) . ?
F8 F22 1.252(11) . ?
F8 F11 1.656(12) . ?
F9 F25 0.874(10) . ?
F9 F13 1.052(13) . ?
F9 F10 1.080(12) . ?
F9 F21 1.521(9) . ?
F9 F16 1.654(11) . ?
F10 F13 0.759(11) . ?
F10 F24 1.182(12) . ?
F10 F20 1.465(11) . ?
F10 F18 1.597(11) . ?
F10 F16 1.725(12) . ?
F10 F25 1.772(11) . ?
F11 F14 0.518(10) . ?
F11 F17 1.151(8) . ?
F12 F28 0.769(9) . ?
F12 F13 1.772(9) . ?
F13 F24 1.177(12) . ?
F13 F25 1.414(12) . ?
F14 F17 0.667(8) . ?
F14 F18 1.378(8) . ?
F15 F28 0.657(10) . ?
F16 F19 0.621(10) . ?
F16 F26 0.907(9) . ?
F16 F20 1.125(12) . ?
F16 F23 1.671(8) . ?
F17 F18 0.745(9) . ?
F17 F24 1.501(10) . ?
F17 F20 1.545(11) . ?
F18 F24 1.055(11) . ?
F18 F20 1.069(13) . ?
F19 F26 0.566(11) . ?
F19 F20 1.084(11) . ?
F19 F23 1.292(9) . ?
F20 F26 1.600(11) . ?
F20 F24 1.747(12) . ?
F21 F22 0.804(10) . ?
F21 F25 0.804(9) . ?
F21 F27 1.772(11) . ?
F22 F27 1.195(12) . ?
F22 F25 1.520(9) . ?
F22 F23 1.593(11) . ?
F23 F26 0.833(8) . ?
F27 F28 1.197(12) . ?
C28A Cl2A 1.705(11) . ?
C28A Cl1A 1.799(8) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28B Cl1B 1.776(9) . ?
C28B Cl2B 1.800(12) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
Cl3 C29 1.647(9) . ?
Cl3 C29 1.930(10) 2_755 ?
C29 Cl3 1.930(10) 2_755 ?
C29 C29 2.01(2) 2_755 ?
C29 H29A 0.9900 . ?
C29 H29B 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
C1 Ir1 N1 80.53(9) . . ?
C1 Ir1 C10 86.52(10) . . ?
N1 Ir1 C10 95.01(10) . . ?
C1 Ir1 N3 94.15(9) . . ?
N1 Ir1 N3 172.80(9) . . ?
C10 Ir1 N3 79.74(10) . . ?
C1 Ir1 N6 171.37(10) . . ?
N1 Ir1 N6 97.12(8) . . ?
C10 Ir1 N6 101.99(9) . . ?
N3 Ir1 N6 88.84(8) . . ?
C1 Ir1 N5 96.30(9) . . ?
N1 Ir1 N5 90.86(9) . . ?
C10 Ir1 N5 173.85(10) . . ?
N3 Ir1 N5 94.57(9) . . ?
N6 Ir1 N5 75.37(8) . . ?
C2 C1 C6 116.4(2) . . ?
C2 C1 Ir1 130.2(2) . . ?
C6 C1 Ir1 113.41(14) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
F1 C3 C4 118.4(2) . . ?
F1 C3 C2 117.7(3) . . ?
C4 C3 C2 123.9(2) . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 H4A 121.2 . . ?
C5 C4 H4A 121.2 . . ?
F2 C5 C4 120.2(2) . . ?
F2 C5 C6 119.5(2) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 N2 122.1(2) . . ?
C1 C6 N2 116.3(2) . . ?
N2 C7 C8 109.5(3) . . ?
N2 C7 H7A 125.3 . . ?
C8 C7 H7A 125.3 . . ?
C7 C8 C9 104.6(2) . . ?
C7 C8 H8A 127.7 . . ?
C9 C8 H8A 127.7 . . ?
N1 C9 C8 111.1(2) . . ?
N1 C9 H9A 124.4 . . ?
C8 C9 H9A 124.4 . . ?
C15 C10 C11 117.4(3) . . ?
C15 C10 Ir1 114.31(19) . . ?
C11 C10 Ir1 128.2(2) . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C13 C12 F3 118.4(3) . . ?
C13 C12 C11 124.7(3) . . ?
F3 C12 C11 116.8(3) . . ?
C14 C13 C12 116.3(3) . . ?
C14 C13 H13A 121.9 . . ?
C12 C13 H13A 121.9 . . ?
C13 C14 F4 118.3(3) . . ?
C13 C14 C15 122.6(3) . . ?
F4 C14 C15 119.1(3) . . ?
C14 C15 C10 120.8(2) . . ?
C14 C15 N4 124.2(2) . . ?
C10 C15 N4 115.0(3) . . ?
C17 C16 N4 107.2(3) . . ?
C17 C16 H16A 126.4 . . ?
N4 C16 H16A 126.4 . . ?
C16 C17 C18 108.0(3) . . ?
C16 C17 H17A 126.0 . . ?
C18 C17 H17A 126.0 . . ?
N3 C18 C17 108.5(3) . . ?
N3 C18 H18A 125.8 . . ?
C17 C18 H18A 125.8 . . ?
C20 C19 N5 122.1(3) . . ?
C20 C19 H19A 118.9 . . ?
N5 C19 H19A 118.9 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
N5 C23 C22 122.4(3) . . ?
N5 C23 C24 114.9(3) . . ?
C22 C23 C24 122.7(2) . . ?
N6 C24 N7 113.9(2) . . ?
N6 C24 C23 117.8(2) . . ?
N7 C24 C23 128.3(3) . . ?
N7 C25 N8 110.7(2) . . ?
N7 C25 C27 125.6(3) . . ?
N8 C25 C27 123.7(3) . . ?
N8 C26 H26A 109.5 . . ?
N8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 N1 N2 105.3(2) . . ?
C9 N1 Ir1 138.92(19) . . ?
N2 N1 Ir1 115.77(13) . . ?
C7 N2 N1 109.45(18) . . ?
C7 N2 C6 136.5(2) . . ?
N1 N2 C6 114.0(2) . . ?
C18 N3 N4 107.5(2) . . ?
C18 N3 Ir1 138.0(2) . . ?
N4 N3 Ir1 114.57(16) . . ?
N3 N4 C16 108.9(2) . . ?
N3 N4 C15 116.2(2) . . ?
C16 N4 C15 134.9(3) . . ?
C23 N5 C19 117.8(2) . . ?
C23 N5 Ir1 116.40(18) . . ?
C19 N5 Ir1 125.77(18) . . ?
C24 N6 N8 103.8(2) . . ?
C24 N6 Ir1 115.14(16) . . ?
N8 N6 Ir1 140.37(19) . . ?
C25 N7 C24 103.3(2) . . ?
N6 N8 C25 108.2(2) . . ?
N6 N8 C26 122.5(2) . . ?
C25 N8 C26 129.2(2) . . ?
F5 P1 F20 111.5(4) . . ?
F5 P1 F18 77.3(5) . . ?
F20 P1 F18 40.0(5) . . ?
F5 P1 F8 119.0(4) . . ?
F20 P1 F8 120.6(4) . . ?
F18 P1 F8 127.9(4) . . ?
F5 P1 F25 79.9(5) . . ?
F20 P1 F25 113.3(4) . . ?
F18 P1 F25 127.3(4) . . ?
F8 P1 F25 104.7(4) . . ?
F5 P1 F7 113.6(4) . . ?
F20 P1 F7 102.2(4) . . ?
F18 P1 F7 98.5(4) . . ?
F8 P1 F7 29.7(5) . . ?
F25 P1 F7 134.2(4) . . ?
F5 P1 F22 110.7(5) . . ?
F20 P1 F22 133.9(5) . . ?
F18 P1 F22 171.7(5) . . ?
F8 P1 F22 47.0(4) . . ?
F25 P1 F22 57.9(4) . . ?
F7 P1 F22 76.7(4) . . ?
F5 P1 F9 87.2(4) . . ?
F20 P1 F9 81.3(4) . . ?
F18 P1 F9 99.7(4) . . ?
F8 P1 F9 128.2(5) . . ?
F25 P1 F9 32.2(4) . . ?
F7 P1 F9 155.0(5) . . ?
F22 P1 F9 83.1(4) . . ?
F5 P1 F19 151.7(4) . . ?
F20 P1 F19 40.3(4) . . ?
F18 P1 F19 77.2(5) . . ?
F8 P1 F19 86.7(4) . . ?
F25 P1 F19 106.4(4) . . ?
F7 P1 F19 82.3(4) . . ?
F22 P1 F19 95.4(5) . . ?
F9 P1 F19 85.1(4) . . ?
F5 P1 F6 105.7(4) . . ?
F20 P1 F6 112.1(4) . . ?
F18 P1 F6 144.1(3) . . ?
F8 P1 F6 82.9(4) . . ?
F25 P1 F6 28.0(4) . . ?
F7 P1 F6 112.0(4) . . ?
F22 P1 F6 37.3(3) . . ?
F9 P1 F6 45.9(4) . . ?
F19 P1 F6 88.2(4) . . ?
F5 P1 F17 77.9(4) . . ?
F20 P1 F17 58.7(4) . . ?
F18 P1 F17 27.3(3) . . ?
F8 P1 F17 103.2(4) . . ?
F25 P1 F17 150.2(4) . . ?
F7 P1 F17 73.6(4) . . ?
F22 P1 F17 150.0(3) . . ?
F9 P1 F17 126.7(4) . . ?
F19 P1 F17 85.0(4) . . ?
F6 P1 F17 170.6(3) . . ?
F5 P1 F23 157.7(3) . . ?
F20 P1 F23 85.4(4) . . ?
F18 P1 F23 111.5(4) . . ?
F8 P1 F23 39.2(4) . . ?
F25 P1 F23 107.5(4) . . ?
F7 P1 F23 46.2(4) . . ?
F22 P1 F23 60.3(4) . . ?
F9 P1 F23 110.4(4) . . ?
F19 P1 F23 47.9(3) . . ?
F6 P1 F23 79.5(4) . . ?
F17 P1 F23 100.6(4) . . ?
F12 F5 F15 33.6(11) . . ?
F12 F5 F24 152.9(13) . . ?
F15 F5 F24 139.6(12) . . ?
F12 F5 F28 27.7(8) . . ?
F15 F5 F28 17.2(8) . . ?
F24 F5 F28 133.7(8) . . ?
F12 F5 F13 113.8(12) . . ?
F15 F5 F13 139.8(12) . . ?
F24 F5 F13 52.3(5) . . ?
F28 F5 F13 122.6(8) . . ?
F12 F5 P1 82.5(10) . . ?
F15 F5 P1 82.9(9) . . ?
F24 F5 P1 70.6(5) . . ?
F28 F5 P1 68.2(5) . . ?
F13 F5 P1 65.5(4) . . ?
F25 F6 F22 117.1(11) . . ?
F25 F6 F9 44.5(7) . . ?
F22 F6 F9 136.6(10) . . ?
F25 F6 P1 74.3(8) . . ?
F22 F6 P1 70.4(6) . . ?
F9 F6 P1 66.6(5) . . ?
F8 F7 F11 148.1(12) . . ?
F8 F7 F23 57.7(9) . . ?
F11 F7 F23 124.8(8) . . ?
F8 F7 F27 37.5(9) . . ?
F11 F7 F27 115.8(10) . . ?
F23 F7 F27 90.4(8) . . ?
F8 F7 F14 139.8(9) . . ?
F11 F7 F14 11.6(5) . . ?
F23 F7 F14 115.0(6) . . ?
F27 F7 F14 112.6(8) . . ?
F8 F7 P1 74.8(6) . . ?
F11 F7 P1 77.9(6) . . ?
F23 F7 P1 68.1(4) . . ?
F27 F7 P1 68.1(4) . . ?
F14 F7 P1 66.9(4) . . ?
F7 F8 F27 106.3(15) . . ?
F7 F8 F23 82.5(10) . . ?
F27 F8 F23 146.6(9) . . ?
F7 F8 F22 142.3(9) . . ?
F27 F8 F22 66.5(9) . . ?
F23 F8 F22 86.6(8) . . ?
F7 F8 P1 75.5(6) . . ?
F27 F8 P1 79.0(6) . . ?
F23 F8 P1 72.1(5) . . ?
F22 F8 P1 66.8(4) . . ?
F7 F8 F11 17.0(7) . . ?
F27 F8 F11 93.4(10) . . ?
F23 F8 F11 87.2(7) . . ?
F22 F8 F11 127.0(6) . . ?
P1 F8 F11 61.3(3) . . ?
F25 F9 F13 94.0(11) . . ?
F25 F9 F10 129.8(12) . . ?
F13 F9 F10 41.7(7) . . ?
F25 F9 F6 37.7(7) . . ?
F13 F9 F6 123.7(8) . . ?
F10 F9 F6 138.8(8) . . ?
F25 F9 F21 23.9(7) . . ?
F13 F9 F21 109.7(7) . . ?
F10 F9 F21 133.4(7) . . ?
F6 F9 F21 15.1(5) . . ?
F25 F9 P1 73.0(6) . . ?
F13 F9 P1 72.3(5) . . ?
F10 F9 P1 71.5(5) . . ?
F6 F9 P1 67.5(4) . . ?
F21 F9 P1 63.6(4) . . ?
F25 F9 F16 114.3(8) . . ?
F13 F9 F16 109.8(8) . . ?
F10 F9 F16 74.9(7) . . ?
F6 F9 F16 81.3(6) . . ?
F21 F9 F16 91.5(5) . . ?
P1 F9 F16 59.3(3) . . ?
F13 F10 F9 67.2(11) . . ?
F13 F10 F24 70.9(11) . . ?
F9 F10 F24 126.1(8) . . ?
F13 F10 F20 135.5(8) . . ?
F9 F10 F20 106.1(8) . . ?
F24 F10 F20 81.8(7) . . ?
F13 F10 F18 106.2(10) . . ?
F9 F10 F18 126.7(6) . . ?
F24 F10 F18 41.4(6) . . ?
F20 F10 F18 40.6(5) . . ?
F13 F10 P1 76.7(6) . . ?
F9 F10 P1 68.9(4) . . ?
F24 F10 P1 69.8(4) . . ?
F20 F10 P1 60.9(3) . . ?
F18 F10 P1 58.5(3) . . ?
F13 F10 F16 124.2(10) . . ?
F9 F10 F16 67.8(7) . . ?
F24 F10 F16 114.2(7) . . ?
F20 F10 F16 40.3(5) . . ?
F18 F10 F16 76.9(5) . . ?
P1 F10 F16 57.3(3) . . ?
F13 F10 F25 50.3(9) . . ?
F9 F10 F25 22.3(5) . . ?
F24 F10 F25 103.9(6) . . ?
F20 F10 F25 107.3(5) . . ?
F18 F10 F25 112.8(4) . . ?
P1 F10 F25 55.0(3) . . ?
F16 F10 F25 76.5(5) . . ?
F14 F11 F7 147.7(15) . . ?
F14 F11 F17 15.6(11) . . ?
F7 F11 F17 132.3(9) . . ?
F14 F11 P1 80.0(11) . . ?
F7 F11 P1 69.1(6) . . ?
F17 F11 P1 66.7(5) . . ?
F14 F11 F8 136.7(13) . . ?
F7 F11 F8 14.9(6) . . ?
F17 F11 F8 122.7(7) . . ?
P1 F11 F8 56.7(3) . . ?
F5 F12 F28 129.5(15) . . ?
F5 F12 P1 74.1(9) . . ?
F28 F12 P1 76.2(8) . . ?
F5 F12 F13 46.8(9) . . ?
F28 F12 F13 132.5(10) . . ?
P1 F12 F13 56.7(3) . . ?
F10 F13 F9 71.2(12) . . ?
F10 F13 F24 71.6(10) . . ?
F9 F13 F24 129.6(9) . . ?
F10 F13 F5 120.3(10) . . ?
F9 F13 F5 122.1(7) . . ?
F24 F13 F5 55.9(6) . . ?
F10 F13 F25 105.3(12) . . ?
F9 F13 F25 38.1(6) . . ?
F24 F13 F25 130.5(6) . . ?
F5 F13 F25 90.4(6) . . ?
F10 F13 P1 76.0(7) . . ?
F9 F13 P1 69.2(5) . . ?
F24 F13 P1 69.7(5) . . ?
F5 F13 P1 61.6(4) . . ?
F25 F13 P1 62.0(4) . . ?
F10 F13 F12 128.1(8) . . ?
F9 F13 F12 105.5(6) . . ?
F24 F13 F12 73.5(6) . . ?
F5 F13 F12 19.4(5) . . ?
F25 F13 F12 71.4(5) . . ?
P1 F13 F12 56.4(3) . . ?
F11 F14 F17 152(2) . . ?
F11 F14 F18 139.3(15) . . ?
F17 F14 F18 13.2(9) . . ?
F11 F14 F7 20.8(11) . . ?
F17 F14 F7 131.8(12) . . ?
F18 F14 F7 118.7(7) . . ?
F11 F14 P1 81.8(12) . . ?
F17 F14 P1 74.3(9) . . ?
F18 F14 P1 61.9(4) . . ?
F7 F14 P1 62.1(4) . . ?
F28 F15 F5 144.8(15) . . ?
F28 F15 P1 76.9(9) . . ?
F5 F15 P1 72.3(8) . . ?
F19 F16 F26 38.0(10) . . ?
F19 F16 F20 70.1(12) . . ?
F26 F16 F20 103.4(9) . . ?
F19 F16 P1 77.3(9) . . ?
F26 F16 P1 73.6(6) . . ?
F20 F16 P1 67.3(5) . . ?
F19 F16 F9 135.3(11) . . ?
F26 F16 F9 117.3(8) . . ?
F20 F16 F9 92.9(7) . . ?
P1 F16 F9 58.1(4) . . ?
F19 F16 F23 43.4(9) . . ?
F26 F16 F23 15.5(6) . . ?
F20 F16 F23 98.3(6) . . ?
P1 F16 F23 58.5(3) . . ?
F9 F16 F23 103.5(5) . . ?
F19 F16 F10 119.7(12) . . ?
F26 F16 F10 131.1(8) . . ?
F20 F16 F10 57.4(6) . . ?
P1 F16 F10 57.6(3) . . ?
F9 F16 F10 37.2(4) . . ?
F23 F16 F10 116.1(5) . . ?
F14 F17 F18 155.0(16) . . ?
F14 F17 F11 12.1(9) . . ?
F18 F17 F11 143.2(13) . . ?
F14 F17 F24 132.4(11) . . ?
F18 F17 F24 40.7(8) . . ?
F11 F17 F24 128.1(7) . . ?
F14 F17 F20 120.7(12) . . ?
F18 F17 F20 38.6(9) . . ?
F11 F17 F20 109.0(8) . . ?
F24 F17 F20 70.0(5) . . ?
F14 F17 P1 81.9(10) . . ?
F18 F17 P1 74.5(8) . . ?
F11 F17 P1 71.7(5) . . ?
F24 F17 P1 63.7(4) . . ?
F20 F17 P1 59.7(4) . . ?
F17 F18 F24 111.9(11) . . ?
F17 F18 F20 115.7(12) . . ?
F24 F18 F20 110.7(10) . . ?
F17 F18 F14 11.8(8) . . ?
F24 F18 F14 110.8(7) . . ?
F20 F18 F14 106.6(7) . . ?
F17 F18 P1 78.2(7) . . ?
F24 F18 P1 74.2(6) . . ?
F20 F18 P1 69.8(6) . . ?
F14 F18 P1 67.2(4) . . ?
F17 F18 F10 137.4(9) . . ?
F24 F18 F10 47.8(6) . . ?
F20 F18 F10 63.1(7) . . ?
F14 F18 F10 127.5(6) . . ?
P1 F18 F10 61.0(4) . . ?
F26 F19 F16 99.5(17) . . ?
F26 F19 F20 150.1(14) . . ?
F16 F19 F20 77.4(12) . . ?
F26 F19 F23 27.6(9) . . ?
F16 F19 F23 117.3(13) . . ?
F20 F19 F23 128.8(8) . . ?
F26 F19 P1 81.5(10) . . ?
F16 F19 P1 80.2(10) . . ?
F20 F19 P1 68.7(6) . . ?
F23 F19 P1 66.6(5) . . ?
F18 F20 F19 131.8(7) . . ?
F18 F20 F16 140.9(9) . . ?
F19 F20 F16 32.6(6) . . ?
F18 F20 F10 76.3(8) . . ?
F19 F20 F10 110.3(8) . . ?
F16 F20 F10 82.4(8) . . ?
F18 F20 F17 25.7(5) . . ?
F19 F20 F17 108.2(6) . . ?
F16 F20 F17 128.3(6) . . ?
F10 F20 F17 94.1(7) . . ?
F18 F20 P1 70.2(5) . . ?
F19 F20 P1 71.0(5) . . ?
F16 F20 P1 71.1(5) . . ?
F10 F20 P1 64.0(4) . . ?
F17 F20 P1 61.6(4) . . ?
F18 F20 F26 123.3(6) . . ?
F19 F20 F26 10.2(5) . . ?
F16 F20 F26 33.5(5) . . ?
F10 F20 F26 104.2(6) . . ?
F17 F20 F26 101.1(4) . . ?
P1 F20 F26 60.9(3) . . ?
F18 F20 F24 34.4(6) . . ?
F19 F20 F24 129.4(7) . . ?
F16 F20 F24 116.0(8) . . ?
F10 F20 F24 42.0(5) . . ?
F17 F20 F24 53.8(5) . . ?
P1 F20 F24 58.8(3) . . ?
F26 F20 F24 119.4(5) . . ?
F22 F21 F25 142.1(13) . . ?
F22 F21 F9 125.3(9) . . ?
F25 F21 F9 26.1(7) . . ?
F22 F21 P1 71.3(7) . . ?
F25 F21 P1 70.8(7) . . ?
F9 F21 P1 60.0(4) . . ?
F22 F21 F27 34.2(8) . . ?
F25 F21 F27 117.8(10) . . ?
F9 F21 F27 116.3(6) . . ?
P1 F21 F27 56.9(3) . . ?
F21 F22 F6 26.2(8) . . ?
F21 F22 F27 123.7(12) . . ?
F6 F22 F27 136.6(10) . . ?
F21 F22 F8 145.5(11) . . ?
F6 F22 F8 134.3(8) . . ?
F27 F22 F8 39.5(6) . . ?
F21 F22 F25 19.0(7) . . ?
F6 F22 F25 26.5(6) . . ?
F27 F22 F25 112.2(8) . . ?
F8 F22 F25 126.7(7) . . ?
F21 F22 P1 79.8(7) . . ?
F6 F22 P1 72.3(6) . . ?
F27 F22 P1 70.5(5) . . ?
F8 F22 P1 66.2(5) . . ?
F25 F22 P1 60.8(4) . . ?
F21 F22 F23 124.6(8) . . ?
F6 F22 F23 100.7(7) . . ?
F27 F22 F23 79.7(7) . . ?
F8 F22 F23 41.7(5) . . ?
F25 F22 F23 110.2(5) . . ?
P1 F22 F23 60.7(4) . . ?
F26 F23 F8 143.0(11) . . ?
F26 F23 F7 127.8(11) . . ?
F8 F23 F7 39.8(7) . . ?
F26 F23 F19 18.4(7) . . ?
F8 F23 F19 133.4(9) . . ?
F7 F23 F19 109.9(8) . . ?
F26 F23 F22 102.4(8) . . ?
F8 F23 F22 51.7(6) . . ?
F7 F23 F22 85.9(6) . . ?
F19 F23 F22 107.6(6) . . ?
F26 F23 P1 75.1(7) . . ?
F8 F23 P1 68.7(6) . . ?
F7 F23 P1 65.7(5) . . ?
F19 F23 P1 65.5(4) . . ?
F22 F23 P1 59.0(4) . . ?
F26 F23 F16 16.9(6) . . ?
F8 F23 F16 126.1(7) . . ?
F7 F23 F16 116.7(7) . . ?
F19 F23 F16 19.3(5) . . ?
F22 F23 F16 89.7(5) . . ?
P1 F23 F16 58.6(3) . . ?
F18 F24 F13 121.7(10) . . ?
F18 F24 F10 90.9(9) . . ?
F13 F24 F10 37.5(6) . . ?
F18 F24 F5 116.8(7) . . ?
F13 F24 F5 71.7(7) . . ?
F10 F24 F5 104.7(8) . . ?
F18 F24 F17 27.4(5) . . ?
F13 F24 F17 127.9(8) . . ?
F10 F24 F17 109.8(8) . . ?
F5 F24 F17 92.2(5) . . ?
F18 F24 P1 67.3(5) . . ?
F13 F24 P1 67.7(5) . . ?
F10 F24 P1 67.4(5) . . ?
F5 F24 P1 64.0(5) . . ?
F17 F24 P1 60.8(4) . . ?
F18 F24 F20 34.9(6) . . ?
F13 F24 F20 88.2(7) . . ?
F10 F24 F20 56.1(6) . . ?
F5 F24 F20 118.8(6) . . ?
F17 F24 F20 56.2(5) . . ?
P1 F24 F20 54.9(3) . . ?
F6 F25 F21 34.0(8) . . ?
F6 F25 F9 97.8(12) . . ?
F21 F25 F9 130.0(13) . . ?
F6 F25 F13 134.0(10) . . ?
F21 F25 F13 144.8(10) . . ?
F9 F25 F13 47.9(8) . . ?
F6 F25 F22 36.4(7) . . ?
F21 F25 F22 19.0(7) . . ?
F9 F25 F22 119.2(9) . . ?
F13 F25 F22 126.0(7) . . ?
F6 F25 P1 77.7(8) . . ?
F21 F25 P1 80.2(7) . . ?
F9 F25 P1 74.7(7) . . ?
F13 F25 P1 65.2(4) . . ?
F22 F25 P1 61.2(4) . . ?
F6 F25 F10 111.3(9) . . ?
F21 F25 F10 133.3(9) . . ?
F9 F25 F10 27.9(8) . . ?
F13 F25 F10 24.4(5) . . ?
F22 F25 F10 115.6(6) . . ?
P1 F25 F10 57.1(3) . . ?
F19 F26 F23 134.0(15) . . ?
F19 F26 F16 42.5(10) . . ?
F23 F26 F16 147.7(12) . . ?
F19 F26 F20 19.7(10) . . ?
F23 F26 F20 120.3(10) . . ?
F16 F26 F20 43.2(7) . . ?
F19 F26 P1 78.1(11) . . ?
F23 F26 P1 74.8(7) . . ?
F16 F26 P1 73.5(7) . . ?
F20 F26 P1 58.4(4) . . ?
F8 F27 F22 74.0(10) . . ?
F8 F27 F28 131.8(10) . . ?
F22 F27 F28 108.4(8) . . ?
F8 F27 F7 36.2(9) . . ?
F22 F27 F7 102.4(8) . . ?
F28 F27 F7 101.5(8) . . ?
F8 F27 P1 71.0(6) . . ?
F22 F27 P1 65.7(4) . . ?
F28 F27 P1 67.3(4) . . ?
F7 F27 P1 63.7(4) . . ?
F8 F27 F21 90.9(9) . . ?
F22 F27 F21 22.2(5) . . ?
F28 F27 F21 86.5(6) . . ?
F7 F27 F21 111.1(6) . . ?
P1 F27 F21 57.3(3) . . ?
F15 F28 F12 30.1(10) . . ?
F15 F28 F27 148.6(11) . . ?
F12 F28 F27 136.0(11) . . ?
F15 F28 F5 18.0(7) . . ?
F12 F28 F5 22.9(8) . . ?
F27 F28 F5 132.9(7) . . ?
F15 F28 P1 79.6(8) . . ?
F12 F28 P1 76.0(7) . . ?
F27 F28 P1 69.2(5) . . ?
F5 F28 P1 64.1(4) . . ?
Cl2A C28A Cl1A 116.7(6) . . ?
Cl2A C28A H28A 108.1 . . ?
Cl1A C28A H28A 108.1 . . ?
Cl2A C28A H28B 108.1 . . ?
Cl1A C28A H28B 108.1 . . ?
H28A C28A H28B 107.3 . . ?
Cl1B C28B Cl2B 102.2(5) . . ?
Cl1B C28B H28C 111.3 . . ?
Cl2B C28B H28C 111.3 . . ?
Cl1B C28B H28D 111.3 . . ?
Cl2B C28B H28D 111.3 . . ?
H28C C28B H28D 109.2 . . ?
C29 Cl3 C29 67.9(5) . 2_755 ?
Cl3 C29 Cl3 112.1(5) . 2_755 ?
Cl3 C29 C29 62.7(4) . 2_755 ?
Cl3 C29 C29 49.4(4) 2_755 2_755 ?
Cl3 C29 H29A 109.2 . . ?
Cl3 C29 H29A 109.1 2_755 . ?
C29 C29 H29A 125.8 2_755 . ?
Cl3 C29 H29B 109.2 . . ?
Cl3 C29 H29B 109.2 2_755 . ?
C29 C29 H29B 125.8 2_755 . ?
H29A C29 H29B 107.9 . . ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.131

