# 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_lxc3
_database_code_depnum_ccdc_archive 'CCDC 1996137'
loop_
_audit_author_name
_audit_author_address
ss
;sss
China
;
_audit_update_record             
;
2020-04-10 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         ?
_chemical_formula_sum            'C33 H35 Cl F6 Fe Ir N2 P'
_chemical_formula_weight         888.10

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.8471(10)
_cell_length_b                   20.875(2)
_cell_length_c                   19.174(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.529(2)
_cell_angle_gamma                90.00
_cell_volume                     3530.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3654
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    4.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3363
_exptl_absorpt_correction_T_max  0.4763
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  '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            18872
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6924
_reflns_number_gt                5864
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0671P)²+3.3013P] 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         6924
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 -0.13417(2) 0.055147(9) 0.354370(9) 0.04078(9) Uani 1 1 d . . .
Fe1 Fe 0.69170(9) 0.36332(4) 0.31589(5) 0.0595(2) Uani 1 1 d . . .
C1 C -0.2022(6) 0.1130(3) 0.4941(3) 0.0530(13) Uani 1 1 d . . .
H1 H -0.2660 0.0779 0.4971 0.064 Uiso 1 1 calc R . .
C2 C -0.1935(7) 0.1571(3) 0.5474(3) 0.0573(14) Uani 1 1 d . . .
H2 H -0.2525 0.1519 0.5850 0.069 Uiso 1 1 calc R . .
C3 C -0.0973(6) 0.2092(3) 0.5454(3) 0.0519(12) Uani 1 1 d . . .
C4 C -0.0861(9) 0.2578(3) 0.6022(3) 0.0759(19) Uani 1 1 d . . .
H4A H -0.0896 0.3000 0.5820 0.114 Uiso 1 1 calc R . .
H4B H 0.0077 0.2523 0.6302 0.114 Uiso 1 1 calc R . .
H4C H -0.1693 0.2526 0.6309 0.114 Uiso 1 1 calc R . .
C5 C -0.0131(6) 0.2140(3) 0.4879(3) 0.0492(12) Uani 1 1 d . . .
H5 H 0.0548 0.2477 0.4849 0.059 Uiso 1 1 calc R . .
C6 C -0.0290(5) 0.1693(2) 0.4349(2) 0.0409(10) Uani 1 1 d . . .
C7 C 0.0488(5) 0.1730(2) 0.3703(2) 0.0411(10) Uani 1 1 d . . .
C8 C 0.1540(6) 0.2196(3) 0.3570(3) 0.0474(11) Uani 1 1 d . . .
H8 H 0.1836 0.2496 0.3913 0.057 Uiso 1 1 calc R . .
C9 C 0.2150(6) 0.2216(3) 0.2927(3) 0.0488(12) Uani 1 1 d . . .
C10 C 0.1729(6) 0.1736(3) 0.2455(3) 0.0542(13) Uani 1 1 d . . .
H10 H 0.2139 0.1723 0.2023 0.065 Uiso 1 1 calc R . .
C11 C 0.0716(6) 0.1283(3) 0.2620(3) 0.0527(13) Uani 1 1 d . . .
H11 H 0.0464 0.0961 0.2296 0.063 Uiso 1 1 calc R . .
C12 C 0.3192(6) 0.2714(3) 0.2731(3) 0.0540(13) Uani 1 1 d . . .
H12 H 0.3586 0.2674 0.2298 0.065 Uiso 1 1 calc R . .
C13 C 0.3627(6) 0.3219(3) 0.3114(3) 0.0561(14) Uani 1 1 d . . .
H13 H 0.3231 0.3260 0.3547 0.067 Uiso 1 1 calc R . .
C14 C 0.4672(6) 0.3716(3) 0.2916(3) 0.0588(14) Uani 1 1 d . . .
C15 C 0.5188(7) 0.4235(3) 0.3347(4) 0.0677(16) Uani 1 1 d . . .
H15 H 0.4845 0.4342 0.3807 0.081 Uiso 1 1 calc R . .
C16 C 0.6287(8) 0.4572(3) 0.2995(5) 0.080(2) Uani 1 1 d . . .
H16 H 0.6857 0.4946 0.3178 0.096 Uiso 1 1 calc R . .
C17 C 0.6473(8) 0.4267(3) 0.2351(4) 0.0723(19) Uani 1 1 d . . .
H17 H 0.7176 0.4395 0.2006 0.087 Uiso 1 1 calc R . .
C18 C 0.5479(7) 0.3739(3) 0.2298(3) 0.0674(17) Uani 1 1 d . . .
H18 H 0.5358 0.3440 0.1905 0.081 Uiso 1 1 calc R . .
C19 C 0.7896(10) 0.2764(4) 0.3092(6) 0.105(3) Uani 1 1 d . . .
H19 H 0.7700 0.2448 0.2717 0.126 Uiso 1 1 calc R . .
C20 C 0.8994(9) 0.3254(5) 0.3121(6) 0.100(3) Uani 1 1 d . . .
H20 H 0.9688 0.3343 0.2759 0.120 Uiso 1 1 calc R . .
C21 C 0.8956(9) 0.3580(5) 0.3735(5) 0.096(3) Uani 1 1 d . . .
H21 H 0.9605 0.3941 0.3891 0.115 Uiso 1 1 calc R . .
C22 C 0.7814(10) 0.3304(5) 0.4097(5) 0.104(3) Uani 1 1 d . . .
H22 H 0.7516 0.3446 0.4554 0.125 Uiso 1 1 calc R . .
C23 C 0.7161(9) 0.2809(4) 0.3715(6) 0.101(3) Uani 1 1 d . . .
H23 H 0.6340 0.2532 0.3852 0.122 Uiso 1 1 calc R . .
C24 C -0.2199(7) -0.0400(3) 0.3265(3) 0.0550(13) Uani 1 1 d . . .
C25 C -0.2052(6) -0.0035(3) 0.2652(3) 0.0527(13) Uani 1 1 d . . .
C26 C -0.3037(7) 0.0510(3) 0.2672(3) 0.0597(15) Uani 1 1 d . . .
C27 C -0.3763(7) 0.0474(3) 0.3318(4) 0.0662(17) Uani 1 1 d . . .
C28 C -0.3225(6) -0.0094(3) 0.3682(3) 0.0569(14) Uani 1 1 d . . .
C29 C -0.4962(8) 0.0918(5) 0.3559(6) 0.114(3) Uani 1 1 d . . .
H29A H -0.5885 0.0684 0.3598 0.171 Uiso 1 1 calc R . .
H29B H -0.5141 0.1258 0.3225 0.171 Uiso 1 1 calc R . .
H29C H -0.4624 0.1096 0.4006 0.171 Uiso 1 1 calc R . .
C30 C -0.3798(11) -0.0363(4) 0.4321(4) 0.100(3) Uani 1 1 d . . .
H30A H -0.4176 -0.0788 0.4227 0.151 Uiso 1 1 calc R . .
H30B H -0.4601 -0.0097 0.4467 0.151 Uiso 1 1 calc R . .
H30C H -0.2990 -0.0378 0.4686 0.151 Uiso 1 1 calc R . .
C31 C -0.1398(8) -0.1009(3) 0.3448(4) 0.084(2) Uani 1 1 d . . .
H31A H -0.1088 -0.1013 0.3939 0.126 Uiso 1 1 calc R . .
H31B H -0.0522 -0.1045 0.3186 0.126 Uiso 1 1 calc R . .
H31C H -0.2067 -0.1363 0.3337 0.126 Uiso 1 1 calc R . .
C32 C -0.1179(9) -0.0223(4) 0.2055(4) 0.085(2) Uani 1 1 d . . .
H32A H -0.0177 -0.0354 0.2227 0.128 Uiso 1 1 calc R . .
H32B H -0.1113 0.0135 0.1745 0.128 Uiso 1 1 calc R . .
H32C H -0.1682 -0.0572 0.1807 0.128 Uiso 1 1 calc R . .
C33 C -0.3329(11) 0.0990(4) 0.2110(5) 0.108(3) Uani 1 1 d . . .
H33A H -0.2402 0.1083 0.1902 0.162 Uiso 1 1 calc R . .
H33B H -0.3715 0.1376 0.2304 0.162 Uiso 1 1 calc R . .
H33C H -0.4061 0.0824 0.1760 0.162 Uiso 1 1 calc R . .
Cl1 Cl 0.10374(16) 0.01430(7) 0.40366(8) 0.0607(4) Uani 1 1 d . . .
F1 F 0.455(2) 0.2390(8) 0.5039(6) 0.330(9) Uani 1 1 d . . .
F2 F 0.5369(11) 0.3364(6) 0.5343(5) 0.255(6) Uani 1 1 d . . .
F3 F 0.3701(11) 0.3425(5) 0.6048(4) 0.208(4) Uani 1 1 d . . .
F4 F 0.2900(9) 0.2487(6) 0.5825(4) 0.211(4) Uani 1 1 d . . .
F5 F 0.3057(10) 0.3114(4) 0.4954(4) 0.188(4) Uani 1 1 d . . .
F6 F 0.5289(10) 0.2623(7) 0.6162(5) 0.258(6) Uani 1 1 d . . .
N1 N -0.1225(5) 0.11874(19) 0.43804(19) 0.0413(9) Uani 1 1 d . . .
N2 N 0.0060(5) 0.1276(2) 0.3227(2) 0.0448(9) Uani 1 1 d . . .
P1 P 0.4175(3) 0.2890(2) 0.55434(12) 0.1258(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 N2 2.076(4) . ?
Ir1 N1 2.079(4) . ?
Ir1 C25 2.156(5) . ?
Ir1 C26 2.157(6) . ?
Ir1 C27 2.158(6) . ?
Ir1 C28 2.175(5) . ?
Ir1 C24 2.178(5) . ?
Ir1 Cl1 2.3951(13) . ?
Fe1 C20 2.007(7) . ?
Fe1 C14 2.011(6) . ?
Fe1 C18 2.014(6) . ?
Fe1 C19 2.019(8) . ?
Fe1 C23 2.027(7) . ?
Fe1 C22 2.028(8) . ?
Fe1 C15 2.034(7) . ?
Fe1 C21 2.042(8) . ?
Fe1 C17 2.052(6) . ?
Fe1 C16 2.054(7) . ?
C1 N1 1.337(6) . ?
C1 C2 1.372(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(8) . ?
C2 H2 0.9300 . ?
C3 C5 1.383(7) . ?
C3 C4 1.485(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C6 N1 1.345(6) . ?
C6 C7 1.467(7) . ?
C7 N2 1.348(6) . ?
C7 C8 1.384(7) . ?
C8 C9 1.385(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(8) . ?
C9 C12 1.458(7) . ?
C10 C11 1.357(8) . ?
C10 H10 0.9300 . ?
C11 N2 1.341(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.323(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.460(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.416(9) . ?
C14 C18 1.432(8) . ?
C15 C16 1.413(10) . ?
C15 H15 0.9800 . ?
C16 C17 1.412(11) . ?
C16 H16 0.9800 . ?
C17 C18 1.407(9) . ?
C17 H17 0.9800 . ?
C18 H18 0.9800 . ?
C19 C23 1.408(13) . ?
C19 C20 1.410(12) . ?
C19 H19 0.9800 . ?
C20 C21 1.361(14) . ?
C20 H20 0.9800 . ?
C21 C22 1.396(12) . ?
C21 H21 0.9800 . ?
C22 C23 1.368(13) . ?
C22 H22 0.9800 . ?
C23 H23 0.9800 . ?
C24 C28 1.410(8) . ?
C24 C25 1.416(8) . ?
C24 C31 1.484(9) . ?
C25 C26 1.435(8) . ?
C25 C32 1.483(8) . ?
C26 C27 1.442(10) . ?
C26 C33 1.480(9) . ?
C27 C28 1.436(9) . ?
C27 C29 1.509(9) . ?
C28 C30 1.473(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
F1 P1 1.478(10) . ?
F2 P1 1.520(8) . ?
F3 P1 1.557(9) . ?
F4 P1 1.538(8) . ?
F5 P1 1.517(7) . ?
F6 P1 1.583(9) . ?

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 N1 76.46(15) . . ?
N2 Ir1 C25 108.99(18) . . ?
N1 Ir1 C25 165.58(19) . . ?
N2 Ir1 C26 101.4(2) . . ?
N1 Ir1 C26 127.8(2) . . ?
C25 Ir1 C26 38.9(2) . . ?
N2 Ir1 C27 127.1(2) . . ?
N1 Ir1 C27 101.0(2) . . ?
C25 Ir1 C27 64.9(2) . . ?
C26 Ir1 C27 39.0(3) . . ?
N2 Ir1 C28 165.4(2) . . ?
N1 Ir1 C28 107.04(19) . . ?
C25 Ir1 C28 64.3(2) . . ?
C26 Ir1 C28 65.0(2) . . ?
C27 Ir1 C28 38.7(2) . . ?
N2 Ir1 C24 142.9(2) . . ?
N1 Ir1 C24 140.1(2) . . ?
C25 Ir1 C24 38.1(2) . . ?
C26 Ir1 C24 64.3(2) . . ?
C27 Ir1 C24 64.0(2) . . ?
C28 Ir1 C24 37.8(2) . . ?
N2 Ir1 Cl1 81.25(12) . . ?
N1 Ir1 Cl1 86.23(12) . . ?
C25 Ir1 Cl1 107.62(16) . . ?
C26 Ir1 Cl1 145.77(18) . . ?
C27 Ir1 Cl1 151.6(2) . . ?
C28 Ir1 Cl1 112.91(17) . . ?
C24 Ir1 Cl1 92.87(16) . . ?
C20 Fe1 C14 156.3(4) . . ?
C20 Fe1 C18 122.3(4) . . ?
C14 Fe1 C18 41.7(2) . . ?
C20 Fe1 C19 41.0(4) . . ?
C14 Fe1 C19 118.9(3) . . ?
C18 Fe1 C19 107.0(4) . . ?
C20 Fe1 C23 68.0(3) . . ?
C14 Fe1 C23 104.9(3) . . ?
C18 Fe1 C23 123.9(4) . . ?
C19 Fe1 C23 40.7(4) . . ?
C20 Fe1 C22 66.6(4) . . ?
C14 Fe1 C22 123.0(3) . . ?
C18 Fe1 C22 160.3(3) . . ?
C19 Fe1 C22 67.2(5) . . ?
C23 Fe1 C22 39.4(4) . . ?
C20 Fe1 C15 162.5(4) . . ?
C14 Fe1 C15 41.0(3) . . ?
C18 Fe1 C15 69.0(3) . . ?
C19 Fe1 C15 154.0(3) . . ?
C23 Fe1 C15 118.8(3) . . ?
C22 Fe1 C15 107.4(4) . . ?
C20 Fe1 C21 39.3(4) . . ?
C14 Fe1 C21 160.7(3) . . ?
C18 Fe1 C21 157.3(3) . . ?
C19 Fe1 C21 67.7(4) . . ?
C23 Fe1 C21 67.5(4) . . ?
C22 Fe1 C21 40.1(3) . . ?
C15 Fe1 C21 125.6(4) . . ?
C20 Fe1 C17 110.3(3) . . ?
C14 Fe1 C17 69.1(2) . . ?
C18 Fe1 C17 40.5(3) . . ?
C19 Fe1 C17 126.1(4) . . ?
C23 Fe1 C17 161.9(4) . . ?
C22 Fe1 C17 157.9(4) . . ?
C15 Fe1 C17 68.5(3) . . ?
C21 Fe1 C17 123.5(3) . . ?
C20 Fe1 C16 127.5(3) . . ?
C14 Fe1 C16 68.4(3) . . ?
C18 Fe1 C16 67.9(3) . . ?
C19 Fe1 C16 163.7(4) . . ?
C23 Fe1 C16 155.0(4) . . ?
C22 Fe1 C16 122.8(4) . . ?
C15 Fe1 C16 40.4(3) . . ?
C21 Fe1 C16 110.6(4) . . ?
C17 Fe1 C16 40.2(3) . . ?
N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 120.4(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C5 C3 C2 116.7(5) . . ?
C5 C3 C4 121.8(6) . . ?
C2 C3 C4 121.5(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C3 C5 H5 119.7 . . ?
N1 C6 C5 121.8(4) . . ?
N1 C6 C7 114.2(4) . . ?
C5 C6 C7 124.0(5) . . ?
N2 C7 C8 121.8(4) . . ?
N2 C7 C6 114.1(4) . . ?
C8 C7 C6 124.0(5) . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 117.2(5) . . ?
C10 C9 C12 119.4(5) . . ?
C8 C9 C12 123.4(5) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C11 C10 123.3(5) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C13 C12 C9 125.9(5) . . ?
C13 C12 H12 117.0 . . ?
C9 C12 H12 117.0 . . ?
C12 C13 C14 125.7(6) . . ?
C12 C13 H13 117.1 . . ?
C14 C13 H13 117.1 . . ?
C15 C14 C18 107.3(6) . . ?
C15 C14 C13 125.0(6) . . ?
C18 C14 C13 127.4(6) . . ?
C15 C14 Fe1 70.4(4) . . ?
C18 C14 Fe1 69.3(3) . . ?
C13 C14 Fe1 120.9(4) . . ?
C16 C15 C14 107.7(7) . . ?
C16 C15 Fe1 70.6(4) . . ?
C14 C15 Fe1 68.6(4) . . ?
C16 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Fe1 C15 H15 126.1 . . ?
C17 C16 C15 109.0(6) . . ?
C17 C16 Fe1 69.8(4) . . ?
C15 C16 Fe1 69.0(4) . . ?
C17 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
Fe1 C16 H16 125.5 . . ?
C18 C17 C16 107.4(6) . . ?
C18 C17 Fe1 68.3(3) . . ?
C16 C17 Fe1 70.0(4) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
Fe1 C17 H17 126.3 . . ?
C17 C18 C14 108.5(7) . . ?
C17 C18 Fe1 71.2(4) . . ?
C14 C18 Fe1 69.0(3) . . ?
C17 C18 H18 125.7 . . ?
C14 C18 H18 125.7 . . ?
Fe1 C18 H18 125.7 . . ?
C23 C19 C20 106.3(10) . . ?
C23 C19 Fe1 69.9(5) . . ?
C20 C19 Fe1 69.0(5) . . ?
C23 C19 H19 126.8 . . ?
C20 C19 H19 126.8 . . ?
Fe1 C19 H19 126.8 . . ?
C21 C20 C19 109.4(8) . . ?
C21 C20 Fe1 71.7(5) . . ?
C19 C20 Fe1 70.0(4) . . ?
C21 C20 H20 125.3 . . ?
C19 C20 H20 125.3 . . ?
Fe1 C20 H20 125.3 . . ?
C20 C21 C22 107.0(9) . . ?
C20 C21 Fe1 69.0(5) . . ?
C22 C21 Fe1 69.4(4) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 H21 126.5 . . ?
Fe1 C21 H21 126.5 . . ?
C23 C22 C21 109.7(10) . . ?
C23 C22 Fe1 70.3(5) . . ?
C21 C22 Fe1 70.5(5) . . ?
C23 C22 H22 125.2 . . ?
C21 C22 H22 125.2 . . ?
Fe1 C22 H22 125.2 . . ?
C22 C23 C19 107.5(8) . . ?
C22 C23 Fe1 70.3(5) . . ?
C19 C23 Fe1 69.3(4) . . ?
C22 C23 H23 126.2 . . ?
C19 C23 H23 126.2 . . ?
Fe1 C23 H23 126.2 . . ?
C28 C24 C25 109.4(5) . . ?
C28 C24 C31 124.9(6) . . ?
C25 C24 C31 125.7(6) . . ?
C28 C24 Ir1 71.0(3) . . ?
C25 C24 Ir1 70.1(3) . . ?
C31 C24 Ir1 125.0(4) . . ?
C24 C25 C26 108.0(5) . . ?
C24 C25 C32 125.9(6) . . ?
C26 C25 C32 125.8(6) . . ?
C24 C25 Ir1 71.8(3) . . ?
C26 C25 Ir1 70.6(3) . . ?
C32 C25 Ir1 128.7(4) . . ?
C25 C26 C27 107.2(5) . . ?
C25 C26 C33 126.1(7) . . ?
C27 C26 C33 126.6(7) . . ?
C25 C26 Ir1 70.5(3) . . ?
C27 C26 Ir1 70.5(3) . . ?
C33 C26 Ir1 127.4(5) . . ?
C28 C27 C26 107.9(5) . . ?
C28 C27 C29 124.9(7) . . ?
C26 C27 C29 127.0(7) . . ?
C28 C27 Ir1 71.3(3) . . ?
C26 C27 Ir1 70.5(3) . . ?
C29 C27 Ir1 127.1(5) . . ?
C24 C28 C27 107.6(5) . . ?
C24 C28 C30 125.3(7) . . ?
C27 C28 C30 126.5(7) . . ?
C24 C28 Ir1 71.2(3) . . ?
C27 C28 Ir1 70.0(3) . . ?
C30 C28 Ir1 130.9(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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 C6 118.1(4) . . ?
C1 N1 Ir1 124.5(4) . . ?
C6 N1 Ir1 117.4(3) . . ?
C11 N2 C7 117.5(4) . . ?
C11 N2 Ir1 124.8(4) . . ?
C7 N2 Ir1 117.2(3) . . ?
F1 P1 F5 84.2(7) . . ?
F1 P1 F2 95.6(8) . . ?
F5 P1 F2 92.0(6) . . ?
F1 P1 F4 93.0(9) . . ?
F5 P1 F4 88.7(5) . . ?
F2 P1 F4 171.4(7) . . ?
F1 P1 F3 176.9(8) . . ?
F5 P1 F3 92.8(6) . . ?
F2 P1 F3 85.2(6) . . ?
F4 P1 F3 86.2(5) . . ?
F1 P1 F6 94.7(8) . . ?
F5 P1 F6 177.0(6) . . ?
F2 P1 F6 90.9(6) . . ?
F4 P1 F6 88.6(5) . . ?
F3 P1 F6 88.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.133

