# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_x
_database_code_depnum_ccdc_archive 'CCDC 1446377'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H66 F6 Ir N6 P'
_chemical_formula_weight         1208.36

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.3040(19)
_cell_length_b                   16.240(3)
_cell_length_c                   19.480(4)
_cell_angle_alpha                72.15(3)
_cell_angle_beta                 85.46(3)
_cell_angle_gamma                89.18(3)
_cell_volume                     2792.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9
_cell_measurement_theta_max      13

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_T_max  0.7894
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_decay_%        1
_diffrn_reflns_number            10948
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.38
_reflns_number_total             10262
_reflns_number_gt                7451
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0960P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10262
_refine_ls_number_parameters     631
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.81767(4) 0.43263(2) 0.79488(2) 0.03856(13) Uani 1 1 d . . .
N1 N 0.6523(8) 0.4899(5) 0.8382(4) 0.0438(18) Uani 1 1 d . . .
C1 C 0.5221(10) 0.4525(6) 0.8621(6) 0.054(3) Uani 1 1 d . . .
H1A H 0.5005 0.4010 0.8536 0.065 Uiso 1 1 calc R . .
C6 C 0.9182(10) 0.5474(6) 0.7873(5) 0.043(2) Uani 1 1 d . . .
C2 C 0.4190(12) 0.4891(8) 0.8992(7) 0.078(4) Uani 1 1 d . . .
H2A H 0.3293 0.4625 0.9151 0.094 Uiso 1 1 calc R . .
N2 N 0.8541(8) 0.3689(5) 0.9071(4) 0.0447(18) Uani 1 1 d . . .
N3 N 0.9809(8) 0.3686(5) 0.7578(4) 0.0457(18) Uani 1 1 d . . .
C3 C 0.4514(15) 0.5645(8) 0.9120(8) 0.087(4) Uani 1 1 d . . .
H3A H 0.3838 0.5897 0.9369 0.104 Uiso 1 1 calc R . .
N4 N 0.7017(8) 0.3119(5) 0.8198(4) 0.0431(18) Uani 1 1 d . . .
C4 C 0.5859(13) 0.6036(7) 0.8876(6) 0.067(3) Uani 1 1 d . . .
H4A H 0.6102 0.6543 0.8970 0.080 Uiso 1 1 calc R . .
C14 C 0.7906(10) 0.4735(6) 0.6875(5) 0.046(2) Uani 1 1 d . . .
C5 C 0.6838(11) 0.5652(6) 0.8488(5) 0.048(2) Uani 1 1 d . . .
C7 C 0.8267(11) 0.5999(6) 0.8176(5) 0.048(2) Uani 1 1 d . . .
N5 N 0.6698(8) 0.1776(4) 0.8926(4) 0.0466(19) Uani 1 1 d . . .
C8 C 0.8636(12) 0.6848(6) 0.8139(5) 0.057(3) Uani 1 1 d . . .
H8A H 0.7996 0.7180 0.8331 0.069 Uiso 1 1 calc R . .
N6 N 1.0203(11) 0.0521(7) 0.7756(5) 0.075(3) Uani 1 1 d U . .
C9 C 0.9986(11) 0.7187(6) 0.7808(5) 0.050(2) Uani 1 1 d . . .
C10 C 1.0856(12) 0.6665(7) 0.7538(5) 0.058(3) Uani 1 1 d . . .
H10A H 1.1752 0.6887 0.7319 0.069 Uiso 1 1 calc R . .
C11 C 1.0517(11) 0.5822(6) 0.7562(5) 0.051(2) Uani 1 1 d . . .
C12 C 1.1637(11) 0.5344(7) 0.7233(7) 0.066(3) Uani 1 1 d . . .
H12A H 1.1280 0.4776 0.7282 0.099 Uiso 1 1 calc R . .
H12B H 1.2504 0.5298 0.7479 0.099 Uiso 1 1 calc R . .
H12C H 1.1842 0.5655 0.6730 0.099 Uiso 1 1 calc R . .
C13 C 1.0395(13) 0.8110(6) 0.7705(6) 0.069(3) Uani 1 1 d . . .
H13A H 1.1351 0.8224 0.7472 0.104 Uiso 1 1 calc R . .
H13B H 1.0366 0.8209 0.8167 0.104 Uiso 1 1 calc R . .
H13C H 0.9728 0.8488 0.7409 0.104 Uiso 1 1 calc R . .
C15 C 1.0793(10) 0.3199(6) 0.7983(6) 0.051(2) Uani 1 1 d . . .
H15A H 1.0802 0.3198 0.8461 0.062 Uiso 1 1 calc R . .
C16 C 1.1782(12) 0.2704(7) 0.7738(7) 0.066(3) Uani 1 1 d . . .
H16A H 1.2481 0.2401 0.8029 0.079 Uiso 1 1 calc R . .
C17 C 1.1706(13) 0.2670(7) 0.7041(7) 0.072(3) Uani 1 1 d . . .
H17A H 1.2329 0.2319 0.6861 0.087 Uiso 1 1 calc R . .
C18 C 1.0695(13) 0.3163(8) 0.6613(7) 0.069(3) Uani 1 1 d . . .
H18A H 1.0645 0.3145 0.6143 0.083 Uiso 1 1 calc R . .
C19 C 0.9753(11) 0.3685(7) 0.6878(6) 0.054(3) Uani 1 1 d . . .
C20 C 0.8691(10) 0.4292(7) 0.6475(5) 0.052(2) Uani 1 1 d . . .
C21 C 0.8523(12) 0.4391(8) 0.5746(6) 0.064(3) Uani 1 1 d . . .
H21A H 0.9090 0.4071 0.5509 0.077 Uiso 1 1 calc R . .
C22 C 0.7553(14) 0.4946(9) 0.5386(6) 0.070(3) Uani 1 1 d . . .
C23 C 0.6773(14) 0.5448(7) 0.5735(6) 0.069(3) Uani 1 1 d . . .
H23A H 0.6130 0.5849 0.5482 0.083 Uiso 1 1 calc R . .
C24 C 0.6929(12) 0.5366(7) 0.6477(6) 0.059(3) Uani 1 1 d . . .
C25 C 0.7287(16) 0.5017(10) 0.4604(6) 0.098(5) Uani 1 1 d . . .
H25A H 0.7910 0.4627 0.4442 0.147 Uiso 1 1 calc R . .
H25B H 0.7484 0.5599 0.4301 0.147 Uiso 1 1 calc R . .
H25C H 0.6300 0.4871 0.4581 0.147 Uiso 1 1 calc R . .
C26 C 0.6010(14) 0.5941(8) 0.6808(6) 0.079(4) Uani 1 1 d . . .
H26A H 0.5445 0.6311 0.6447 0.119 Uiso 1 1 calc R . .
H26B H 0.6619 0.6287 0.6987 0.119 Uiso 1 1 calc R . .
H26C H 0.5381 0.5590 0.7199 0.119 Uiso 1 1 calc R . .
C27 C 0.9192(12) 0.4064(7) 0.9491(6) 0.058(3) Uani 1 1 d . . .
H27A H 0.9624 0.4605 0.9279 0.070 Uiso 1 1 calc R . .
C28 C 0.9245(13) 0.3675(7) 1.0226(6) 0.065(3) Uani 1 1 d . . .
H28A H 0.9712 0.3945 1.0505 0.078 Uiso 1 1 calc R . .
C29 C 0.8601(14) 0.2892(8) 1.0530(6) 0.073(3) Uani 1 1 d . . .
H29A H 0.8608 0.2623 1.1026 0.088 Uiso 1 1 calc R . .
C30 C 0.7930(12) 0.2491(7) 1.0105(5) 0.058(3) Uani 1 1 d . . .
H30A H 0.7471 0.1957 1.0316 0.070 Uiso 1 1 calc R . .
C31 C 0.7947(10) 0.2887(5) 0.9368(5) 0.041(2) Uani 1 1 d . . .
C32 C 0.7263(9) 0.2561(5) 0.8848(5) 0.041(2) Uani 1 1 d . . .
C33 C 0.6034(10) 0.1852(6) 0.8298(5) 0.048(2) Uani 1 1 d . . .
C34 C 0.6240(10) 0.2666(6) 0.7858(5) 0.044(2) Uani 1 1 d . . .
C35 C 0.5171(13) 0.1113(7) 0.8223(7) 0.067(3) Uani 1 1 d . . .
H35A H 0.4793 0.1278 0.7756 0.101 Uiso 1 1 calc R . .
H35B H 0.4389 0.0970 0.8593 0.101 Uiso 1 1 calc R . .
H35C H 0.5780 0.0620 0.8272 0.101 Uiso 1 1 calc R . .
C36 C 0.5679(11) 0.3090(7) 0.7132(6) 0.061(3) Uani 1 1 d . . .
H36A H 0.5166 0.2670 0.6987 0.091 Uiso 1 1 calc R . .
H36B H 0.6472 0.3322 0.6782 0.091 Uiso 1 1 calc R . .
H36C H 0.5041 0.3549 0.7163 0.091 Uiso 1 1 calc R . .
C37 C 0.6929(12) 0.0954(6) 0.9489(6) 0.058(3) Uani 1 1 d . . .
H37A H 0.6397 0.0498 0.9390 0.070 Uiso 1 1 calc R . .
H37B H 0.6541 0.0999 0.9953 0.070 Uiso 1 1 calc R . .
C38 C 0.8500(14) 0.0702(8) 0.9538(6) 0.080(4) Uani 1 1 d U . .
H38A H 0.8539 0.0081 0.9758 0.096 Uiso 1 1 calc R . .
H38B H 0.8903 0.0966 0.9866 0.096 Uiso 1 1 calc R . .
C39 C 0.9552(14) 0.0960(7) 0.8781(8) 0.092(4) Uani 1 1 d DU . .
H39A H 0.9320 0.1523 0.8459 0.110 Uiso 1 1 calc R . .
H39B H 1.0563 0.0949 0.8872 0.110 Uiso 1 1 calc R . .
C40 C 0.9178(15) 0.0263(8) 0.8497(8) 0.094(4) Uani 1 1 d DU . .
H40A H 0.8167 0.0272 0.8407 0.113 Uiso 1 1 calc R . .
H40B H 0.9415 -0.0301 0.8817 0.113 Uiso 1 1 calc R . .
C41 C 1.1522(11) 0.0134(6) 0.7685(6) 0.055(3) Uani 1 1 d . . .
C42 C 1.2372(13) -0.0343(7) 0.8210(6) 0.065(3) Uani 1 1 d . . .
H42A H 1.2122 -0.0428 0.8699 0.078 Uiso 1 1 calc R . .
C43 C 1.3627(12) -0.0694(7) 0.7975(7) 0.066(3) Uani 1 1 d . . .
H43A H 1.4209 -0.1029 0.8320 0.079 Uiso 1 1 calc R . .
C44 C 1.4045(12) -0.0563(7) 0.7243(7) 0.065(3) Uani 1 1 d . . .
C45 C 1.3174(12) -0.0074(6) 0.6730(6) 0.061(3) Uani 1 1 d . . .
H45A H 1.3427 0.0018 0.6241 0.073 Uiso 1 1 calc R . .
C46 C 1.1938(11) 0.0273(6) 0.6946(5) 0.050(2) Uani 1 1 d . . .
C47 C 1.0770(12) 0.0784(6) 0.6551(5) 0.054(3) Uani 1 1 d . . .
C48 C 1.0542(14) 0.1118(7) 0.5818(6) 0.068(3) Uani 1 1 d . . .
H48A H 1.1216 0.1014 0.5476 0.081 Uiso 1 1 calc R . .
C49 C 0.9355(15) 0.1591(8) 0.5594(6) 0.075(3) Uani 1 1 d . . .
C50 C 0.8363(15) 0.1732(7) 0.6119(6) 0.074(3) Uani 1 1 d . . .
H50A H 0.7553 0.2062 0.5972 0.088 Uiso 1 1 calc R . .
C51 C 0.8534(13) 0.1404(8) 0.6847(7) 0.075(3) Uani 1 1 d . . .
H51A H 0.7853 0.1507 0.7186 0.089 Uiso 1 1 calc R . .
C52 C 0.9755(12) 0.0912(7) 0.7064(5) 0.056(3) Uani 1 1 d . . .
C53 C 0.9105(18) 0.1949(9) 0.4788(7) 0.093(4) Uani 1 1 d . . .
C54 C 1.0293(17) 0.2558(10) 0.4410(9) 0.108 Uani 1 1 d . . .
H54A H 1.1200 0.2269 0.4493 0.162 Uiso 1 1 calc R . .
H54B H 1.0274 0.3045 0.4592 0.162 Uiso 1 1 calc R . .
H54C H 1.0174 0.2754 0.3901 0.162 Uiso 1 1 calc R . .
C55 C 0.9006(17) 0.1279(10) 0.4478(8) 0.106 Uani 1 1 d . . .
H55A H 0.9876 0.0948 0.4537 0.159 Uiso 1 1 calc R . .
H55B H 0.8874 0.1521 0.3972 0.159 Uiso 1 1 calc R . .
H55C H 0.8200 0.0909 0.4713 0.159 Uiso 1 1 calc R . .
C56 C 0.7642(16) 0.2418(10) 0.4654(8) 0.106 Uani 1 1 d . . .
H56A H 0.7538 0.2630 0.4144 0.159 Uiso 1 1 calc R . .
H56B H 0.7614 0.2894 0.4849 0.159 Uiso 1 1 calc R . .
H56C H 0.6869 0.2020 0.4886 0.159 Uiso 1 1 calc R . .
C57 C 1.5382(15) -0.1028(9) 0.7039(8) 0.085(4) Uani 1 1 d . . .
C58 C 1.5794(16) -0.0730(10) 0.6248(8) 0.101 Uani 1 1 d . . .
H58A H 1.6632 -0.1037 0.6145 0.152 Uiso 1 1 calc R . .
H58B H 1.6004 -0.0121 0.6095 0.152 Uiso 1 1 calc R . .
H58C H 1.5012 -0.0841 0.5994 0.152 Uiso 1 1 calc R . .
C59 C 1.6671(15) -0.0838(9) 0.7384(8) 0.096 Uani 1 1 d . . .
H59A H 1.7493 -0.1136 0.7251 0.145 Uiso 1 1 calc R . .
H59B H 1.6482 -0.1030 0.7901 0.145 Uiso 1 1 calc R . .
H59C H 1.6863 -0.0227 0.7222 0.145 Uiso 1 1 calc R . .
C60 C 1.5201(16) -0.1996(9) 0.7310(8) 0.102 Uani 1 1 d . . .
H60A H 1.6059 -0.2261 0.7173 0.153 Uiso 1 1 calc R . .
H60B H 1.4394 -0.2162 0.7103 0.153 Uiso 1 1 calc R . .
H60C H 1.5035 -0.2181 0.7828 0.153 Uiso 1 1 calc R . .
P P 1.2961(3) 0.2075(2) 0.99975(17) 0.0650(8) Uani 1 1 d . . .
F1 F 1.2307(16) 0.1797(10) 1.0775(6) 0.202(6) Uani 1 1 d . . .
F2 F 1.3577(15) 0.2462(9) 0.9215(6) 0.182(5) Uani 1 1 d . . .
F3 F 1.2386(11) 0.2979(6) 0.9966(8) 0.170(5) Uani 1 1 d . . .
F4 F 1.3567(13) 0.1209(6) 1.0051(10) 0.236(8) Uani 1 1 d . . .
F5 F 1.1541(11) 0.1832(9) 0.9786(7) 0.178(5) Uani 1 1 d . . .
F6 F 1.4463(11) 0.2352(8) 1.0177(7) 0.162(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C14 2.027(9) . ?
Ir N3 2.037(8) . ?
Ir N1 2.043(7) . ?
Ir C6 2.056(9) . ?
Ir N4 2.153(8) . ?
Ir N2 2.165(7) . ?
N1 C5 1.342(11) . ?
N1 C1 1.346(11) . ?
C1 C2 1.390(14) . ?
C1 H1A 0.9300 . ?
C6 C11 1.387(13) . ?
C6 C7 1.417(13) . ?
C2 C3 1.365(17) . ?
C2 H2A 0.9300 . ?
N2 C27 1.342(11) . ?
N2 C31 1.357(11) . ?
N3 C15 1.341(12) . ?
N3 C19 1.369(12) . ?
C3 C4 1.393(16) . ?
C3 H3A 0.9300 . ?
N4 C32 1.347(11) . ?
N4 C34 1.376(11) . ?
C4 C5 1.398(14) . ?
C4 H4A 0.9300 . ?
C14 C20 1.377(13) . ?
C14 C24 1.440(14) . ?
C5 C7 1.462(13) . ?
C7 C8 1.404(12) . ?
N5 C32 1.346(10) . ?
N5 C33 1.385(12) . ?
N5 C37 1.472(11) . ?
C8 C9 1.404(14) . ?
C8 H8A 0.9300 . ?
N6 C41 1.387(14) . ?
N6 C52 1.397(13) . ?
N6 C40 1.608(16) . ?
C9 C10 1.355(14) . ?
C9 C13 1.500(12) . ?
C10 C11 1.396(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.507(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.366(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(16) . ?
C16 H16A 0.9300 . ?
C17 C18 1.383(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.390(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.477(14) . ?
C20 C21 1.400(14) . ?
C21 C22 1.345(16) . ?
C21 H21A 0.9300 . ?
C22 C23 1.378(17) . ?
C22 C25 1.530(15) . ?
C23 C24 1.430(14) . ?
C23 H23A 0.9300 . ?
C24 C26 1.508(15) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.382(14) . ?
C27 H27A 0.9300 . ?
C28 C29 1.352(15) . ?
C28 H28A 0.9300 . ?
C29 C30 1.388(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.381(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.467(12) . ?
C33 C34 1.344(13) . ?
C33 C35 1.503(13) . ?
C34 C36 1.501(13) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.514(15) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.648(17) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.462(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.376(14) . ?
C41 C46 1.411(14) . ?
C42 C43 1.398(16) . ?
C42 H42A 0.9300 . ?
C43 C44 1.401(16) . ?
C43 H43A 0.9300 . ?
C44 C45 1.381(15) . ?
C44 C57 1.533(16) . ?
C45 C46 1.366(14) . ?
C45 H45A 0.9300 . ?
C46 C47 1.475(14) . ?
C47 C52 1.380(14) . ?
C47 C48 1.397(14) . ?
C48 C49 1.360(16) . ?
C48 H48A 0.9300 . ?
C49 C50 1.392(17) . ?
C49 C53 1.532(16) . ?
C50 C51 1.375(16) . ?
C50 H50A 0.9300 . ?
C51 C52 1.397(15) . ?
C51 H51A 0.9300 . ?
C53 C55 1.405(18) . ?
C53 C54 1.48(2) . ?
C53 C56 1.551(19) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.487(18) . ?
C57 C59 1.500(18) . ?
C57 C60 1.504(18) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
P F4 1.485(9) . ?
P F5 1.508(9) . ?
P F1 1.520(10) . ?
P F2 1.527(11) . ?
P F3 1.540(10) . ?
P F6 1.571(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Ir N3 79.7(4) . . ?
C14 Ir N1 103.5(4) . . ?
N3 Ir N1 176.2(3) . . ?
C14 Ir C6 90.9(3) . . ?
N3 Ir C6 101.3(3) . . ?
N1 Ir C6 81.0(3) . . ?
C14 Ir N4 96.9(3) . . ?
N3 Ir N4 84.5(3) . . ?
N1 Ir N4 92.9(3) . . ?
C6 Ir N4 171.0(3) . . ?
C14 Ir N2 170.7(3) . . ?
N3 Ir N2 93.1(3) . . ?
N1 Ir N2 83.5(3) . . ?
C6 Ir N2 96.3(3) . . ?
N4 Ir N2 76.5(3) . . ?
C5 N1 C1 119.8(8) . . ?
C5 N1 Ir 116.1(6) . . ?
C1 N1 Ir 123.8(6) . . ?
N1 C1 C2 121.8(9) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C11 C6 C7 116.7(8) . . ?
C11 C6 Ir 132.2(7) . . ?
C7 C6 Ir 111.1(6) . . ?
C3 C2 C1 118.9(11) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C27 N2 C31 119.5(8) . . ?
C27 N2 Ir 124.1(7) . . ?
C31 N2 Ir 116.1(6) . . ?
C15 N3 C19 119.1(9) . . ?
C15 N3 Ir 125.3(7) . . ?
C19 N3 Ir 115.1(6) . . ?
C2 C3 C4 119.8(11) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C32 N4 C34 106.2(7) . . ?
C32 N4 Ir 113.5(5) . . ?
C34 N4 Ir 139.4(6) . . ?
C3 C4 C5 118.7(10) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C20 C14 C24 115.1(9) . . ?
C20 C14 Ir 114.9(7) . . ?
C24 C14 Ir 129.8(8) . . ?
N1 C5 C4 120.9(9) . . ?
N1 C5 C7 113.9(8) . . ?
C4 C5 C7 125.2(9) . . ?
C8 C7 C6 122.9(9) . . ?
C8 C7 C5 119.5(9) . . ?
C6 C7 C5 117.4(8) . . ?
C32 N5 C33 106.2(7) . . ?
C32 N5 C37 128.3(8) . . ?
C33 N5 C37 124.7(8) . . ?
C9 C8 C7 119.0(10) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C41 N6 C52 108.1(9) . . ?
C41 N6 C40 122.9(10) . . ?
C52 N6 C40 125.7(10) . . ?
C10 C9 C8 117.0(9) . . ?
C10 C9 C13 121.5(10) . . ?
C8 C9 C13 121.3(10) . . ?
C9 C10 C11 125.4(10) . . ?
C9 C10 H10A 117.3 . . ?
C11 C10 H10A 117.3 . . ?
C6 C11 C10 119.0(10) . . ?
C6 C11 C12 123.7(8) . . ?
C10 C11 C12 117.3(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C15 C16 124.1(10) . . ?
N3 C15 H15A 118.0 . . ?
C16 C15 H15A 118.0 . . ?
C15 C16 C17 117.5(11) . . ?
C15 C16 H16A 121.2 . . ?
C17 C16 H16A 121.2 . . ?
C18 C17 C16 119.4(11) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 120.7(11) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
N3 C19 C18 119.1(10) . . ?
N3 C19 C20 113.9(9) . . ?
C18 C19 C20 127.0(10) . . ?
C14 C20 C21 124.1(10) . . ?
C14 C20 C19 114.5(9) . . ?
C21 C20 C19 121.4(10) . . ?
C22 C21 C20 120.8(11) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 118.8(10) . . ?
C21 C22 C25 121.4(12) . . ?
C23 C22 C25 119.8(12) . . ?
C22 C23 C24 121.6(11) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C23 C24 C14 119.4(10) . . ?
C23 C24 C26 117.1(10) . . ?
C14 C24 C26 123.5(9) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 122.3(10) . . ?
N2 C27 H27A 118.8 . . ?
C28 C27 H27A 118.8 . . ?
C29 C28 C27 118.4(10) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
C28 C29 C30 120.2(10) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 119.6(10) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
N2 C31 C30 119.8(8) . . ?
N2 C31 C32 113.6(8) . . ?
C30 C31 C32 126.4(8) . . ?
N5 C32 N4 110.7(8) . . ?
N5 C32 C31 130.3(8) . . ?
N4 C32 C31 118.7(7) . . ?
C34 C33 N5 108.1(8) . . ?
C34 C33 C35 131.0(9) . . ?
N5 C33 C35 120.8(9) . . ?
C33 C34 N4 108.7(8) . . ?
C33 C34 C36 129.2(8) . . ?
N4 C34 C36 122.0(8) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 113.4(9) . . ?
N5 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
N5 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 117.6(10) . . ?
C37 C38 H38A 107.9 . . ?
C39 C38 H38A 107.9 . . ?
C37 C38 H38B 107.9 . . ?
C39 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C40 C39 C38 100.2(10) . . ?
C40 C39 H39A 111.7 . . ?
C38 C39 H39A 111.7 . . ?
C40 C39 H39B 111.7 . . ?
C38 C39 H39B 111.7 . . ?
H39A C39 H39B 109.5 . . ?
C39 C40 N6 99.8(10) . . ?
C39 C40 H40A 111.8 . . ?
N6 C40 H40A 111.8 . . ?
C39 C40 H40B 111.8 . . ?
N6 C40 H40B 111.8 . . ?
H40A C40 H40B 109.5 . . ?
C42 C41 N6 129.8(10) . . ?
C42 C41 C46 120.6(10) . . ?
N6 C41 C46 109.6(9) . . ?
C41 C42 C43 117.1(10) . . ?
C41 C42 H42A 121.5 . . ?
C43 C42 H42A 121.5 . . ?
C42 C43 C44 122.7(11) . . ?
C42 C43 H43A 118.6 . . ?
C44 C43 H43A 118.6 . . ?
C45 C44 C43 118.7(11) . . ?
C45 C44 C57 122.2(12) . . ?
C43 C44 C57 118.9(11) . . ?
C46 C45 C44 119.7(11) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C45 C46 C41 121.2(10) . . ?
C45 C46 C47 133.2(10) . . ?
C41 C46 C47 105.5(9) . . ?
C52 C47 C48 119.8(10) . . ?
C52 C47 C46 107.0(9) . . ?
C48 C47 C46 133.3(10) . . ?
C49 C48 C47 121.3(11) . . ?
C49 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C48 C49 C50 117.9(11) . . ?
C48 C49 C53 121.1(12) . . ?
C50 C49 C53 121.0(12) . . ?
C51 C50 C49 122.6(12) . . ?
C51 C50 H50A 118.7 . . ?
C49 C50 H50A 118.7 . . ?
C50 C51 C52 118.4(11) . . ?
C50 C51 H51A 120.8 . . ?
C52 C51 H51A 120.8 . . ?
C47 C52 N6 109.9(10) . . ?
C47 C52 C51 119.9(10) . . ?
N6 C52 C51 130.1(10) . . ?
C55 C53 C54 110.7(14) . . ?
C55 C53 C49 111.2(12) . . ?
C54 C53 C49 109.2(13) . . ?
C55 C53 C56 103.6(14) . . ?
C54 C53 C56 109.3(12) . . ?
C49 C53 C56 112.7(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C59 105.3(13) . . ?
C58 C57 C60 110.7(12) . . ?
C59 C57 C60 105.2(12) . . ?
C58 C57 C44 112.2(12) . . ?
C59 C57 C44 110.9(11) . . ?
C60 C57 C44 112.1(12) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F4 P F5 91.9(8) . . ?
F4 P F1 93.7(9) . . ?
F5 P F1 87.4(8) . . ?
F4 P F2 92.8(8) . . ?
F5 P F2 93.7(8) . . ?
F1 P F2 173.3(8) . . ?
F4 P F3 177.3(9) . . ?
F5 P F3 90.7(7) . . ?
F1 P F3 85.4(7) . . ?
F2 P F3 88.0(7) . . ?
F4 P F6 88.5(7) . . ?
F5 P F6 177.1(8) . . ?
F1 P F6 95.4(8) . . ?
F2 P F6 83.5(7) . . ?
F3 P F6 89.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 Ir N1 C5 -95.1(7) . . . . ?
N3 Ir N1 C5 120(4) . . . . ?
C6 Ir N1 C5 -6.3(7) . . . . ?
N4 Ir N1 C5 167.1(7) . . . . ?
N2 Ir N1 C5 91.1(7) . . . . ?
C14 Ir N1 C1 91.4(8) . . . . ?
N3 Ir N1 C1 -54(5) . . . . ?
C6 Ir N1 C1 -179.8(8) . . . . ?
N4 Ir N1 C1 -6.4(8) . . . . ?
N2 Ir N1 C1 -82.4(8) . . . . ?
C5 N1 C1 C2 -1.4(15) . . . . ?
Ir N1 C1 C2 171.9(9) . . . . ?
C14 Ir C6 C11 -70.6(9) . . . . ?
N3 Ir C6 C11 9.1(10) . . . . ?
N1 Ir C6 C11 -174.1(10) . . . . ?
N4 Ir C6 C11 138.8(18) . . . . ?
N2 Ir C6 C11 103.5(9) . . . . ?
C14 Ir C6 C7 106.1(7) . . . . ?
N3 Ir C6 C7 -174.2(6) . . . . ?
N1 Ir C6 C7 2.6(6) . . . . ?
N4 Ir C6 C7 -44(2) . . . . ?
N2 Ir C6 C7 -79.7(7) . . . . ?
N1 C1 C2 C3 -0.4(19) . . . . ?
C14 Ir N2 C27 142.8(19) . . . . ?
N3 Ir N2 C27 104.0(8) . . . . ?
N1 Ir N2 C27 -77.8(8) . . . . ?
C6 Ir N2 C27 2.3(8) . . . . ?
N4 Ir N2 C27 -172.4(9) . . . . ?
C14 Ir N2 C31 -43(2) . . . . ?
N3 Ir N2 C31 -82.0(7) . . . . ?
N1 Ir N2 C31 96.2(7) . . . . ?
C6 Ir N2 C31 176.3(6) . . . . ?
N4 Ir N2 C31 1.6(6) . . . . ?
C14 Ir N3 C15 175.6(8) . . . . ?
N1 Ir N3 C15 -39(5) . . . . ?
C6 Ir N3 C15 86.7(8) . . . . ?
N4 Ir N3 C15 -86.3(8) . . . . ?
N2 Ir N3 C15 -10.3(8) . . . . ?
C14 Ir N3 C19 -12.6(6) . . . . ?
N1 Ir N3 C19 133(4) . . . . ?
C6 Ir N3 C19 -101.5(7) . . . . ?
N4 Ir N3 C19 85.4(6) . . . . ?
N2 Ir N3 C19 161.5(6) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C14 Ir N4 C32 164.7(6) . . . . ?
N3 Ir N4 C32 85.8(6) . . . . ?
N1 Ir N4 C32 -91.4(6) . . . . ?
C6 Ir N4 C32 -45(2) . . . . ?
N2 Ir N4 C32 -8.8(6) . . . . ?
C14 Ir N4 C34 -2.5(10) . . . . ?
N3 Ir N4 C34 -81.4(9) . . . . ?
N1 Ir N4 C34 101.5(9) . . . . ?
C6 Ir N4 C34 147.9(19) . . . . ?
N2 Ir N4 C34 -175.9(10) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
N3 Ir C14 C20 11.4(7) . . . . ?
N1 Ir C14 C20 -166.3(6) . . . . ?
C6 Ir C14 C20 112.7(7) . . . . ?
N4 Ir C14 C20 -71.7(7) . . . . ?
N2 Ir C14 C20 -28(2) . . . . ?
N3 Ir C14 C24 -174.5(9) . . . . ?
N1 Ir C14 C24 7.7(9) . . . . ?
C6 Ir C14 C24 -73.2(9) . . . . ?
N4 Ir C14 C24 102.4(9) . . . . ?
N2 Ir C14 C24 146.0(18) . . . . ?
C1 N1 C5 C4 3.3(14) . . . . ?
Ir N1 C5 C4 -170.5(8) . . . . ?
C1 N1 C5 C7 -177.8(8) . . . . ?
Ir N1 C5 C7 8.4(10) . . . . ?
C3 C4 C5 N1 -3.4(17) . . . . ?
C3 C4 C5 C7 177.8(11) . . . . ?
C11 C6 C7 C8 3.0(14) . . . . ?
Ir C6 C7 C8 -174.2(7) . . . . ?
C11 C6 C7 C5 178.2(8) . . . . ?
Ir C6 C7 C5 1.0(11) . . . . ?
N1 C5 C7 C8 169.2(8) . . . . ?
C4 C5 C7 C8 -11.9(15) . . . . ?
N1 C5 C7 C6 -6.2(13) . . . . ?
C4 C5 C7 C6 172.7(10) . . . . ?
C6 C7 C8 C9 -2.0(14) . . . . ?
C5 C7 C8 C9 -177.1(9) . . . . ?
C7 C8 C9 C10 0.4(14) . . . . ?
C7 C8 C9 C13 175.5(9) . . . . ?
C8 C9 C10 C11 0.1(15) . . . . ?
C13 C9 C10 C11 -175.0(9) . . . . ?
C7 C6 C11 C10 -2.5(13) . . . . ?
Ir C6 C11 C10 174.1(7) . . . . ?
C7 C6 C11 C12 178.3(9) . . . . ?
Ir C6 C11 C12 -5.1(15) . . . . ?
C9 C10 C11 C6 1.0(15) . . . . ?
C9 C10 C11 C12 -179.7(10) . . . . ?
C19 N3 C15 C16 1.4(14) . . . . ?
Ir N3 C15 C16 172.8(8) . . . . ?
N3 C15 C16 C17 -3.7(16) . . . . ?
C15 C16 C17 C18 3.1(17) . . . . ?
C16 C17 C18 C19 -0.4(18) . . . . ?
C15 N3 C19 C18 1.5(13) . . . . ?
Ir N3 C19 C18 -170.8(8) . . . . ?
C15 N3 C19 C20 -176.1(8) . . . . ?
Ir N3 C19 C20 11.6(10) . . . . ?
C17 C18 C19 N3 -1.9(16) . . . . ?
C17 C18 C19 C20 175.4(10) . . . . ?
C24 C14 C20 C21 -3.7(14) . . . . ?
Ir C14 C20 C21 171.3(8) . . . . ?
C24 C14 C20 C19 176.4(8) . . . . ?
Ir C14 C20 C19 -8.6(10) . . . . ?
N3 C19 C20 C14 -2.0(12) . . . . ?
C18 C19 C20 C14 -179.4(10) . . . . ?
N3 C19 C20 C21 178.1(8) . . . . ?
C18 C19 C20 C21 0.7(15) . . . . ?
C14 C20 C21 C22 0.1(16) . . . . ?
C19 C20 C21 C22 180.0(10) . . . . ?
C20 C21 C22 C23 3.2(17) . . . . ?
C20 C21 C22 C25 -175.9(10) . . . . ?
C21 C22 C23 C24 -2.7(18) . . . . ?
C25 C22 C23 C24 176.4(11) . . . . ?
C22 C23 C24 C14 -1.0(16) . . . . ?
C22 C23 C24 C26 -179.3(11) . . . . ?
C20 C14 C24 C23 4.0(14) . . . . ?
Ir C14 C24 C23 -170.1(8) . . . . ?
C20 C14 C24 C26 -177.8(10) . . . . ?
Ir C14 C24 C26 8.1(15) . . . . ?
C31 N2 C27 C28 -2.1(15) . . . . ?
Ir N2 C27 C28 171.7(8) . . . . ?
N2 C27 C28 C29 -0.7(18) . . . . ?
C27 C28 C29 C30 1.1(18) . . . . ?
C28 C29 C30 C31 1.2(18) . . . . ?
C27 N2 C31 C30 4.5(14) . . . . ?
Ir N2 C31 C30 -169.9(7) . . . . ?
C27 N2 C31 C32 179.5(8) . . . . ?
Ir N2 C31 C32 5.2(10) . . . . ?
C29 C30 C31 N2 -4.0(15) . . . . ?
C29 C30 C31 C32 -178.4(10) . . . . ?
C33 N5 C32 N4 -1.4(10) . . . . ?
C37 N5 C32 N4 168.6(8) . . . . ?
C33 N5 C32 C31 172.6(9) . . . . ?
C37 N5 C32 C31 -17.4(16) . . . . ?
C34 N4 C32 N5 1.0(10) . . . . ?
Ir N4 C32 N5 -170.3(6) . . . . ?
C34 N4 C32 C31 -173.8(8) . . . . ?
Ir N4 C32 C31 14.9(10) . . . . ?
N2 C31 C32 N5 172.8(9) . . . . ?
C30 C31 C32 N5 -12.5(16) . . . . ?
N2 C31 C32 N4 -13.6(12) . . . . ?
C30 C31 C32 N4 161.1(9) . . . . ?
C32 N5 C33 C34 1.3(10) . . . . ?
C37 N5 C33 C34 -169.2(8) . . . . ?
C32 N5 C33 C35 -174.6(9) . . . . ?
C37 N5 C33 C35 14.9(14) . . . . ?
N5 C33 C34 N4 -0.7(11) . . . . ?
C35 C33 C34 N4 174.6(10) . . . . ?
N5 C33 C34 C36 -176.6(9) . . . . ?
C35 C33 C34 C36 -1.3(18) . . . . ?
C32 N4 C34 C33 -0.2(10) . . . . ?
Ir N4 C34 C33 167.5(7) . . . . ?
C32 N4 C34 C36 176.1(9) . . . . ?
Ir N4 C34 C36 -16.2(15) . . . . ?
C32 N5 C37 C38 -56.8(14) . . . . ?
C33 N5 C37 C38 111.5(11) . . . . ?
N5 C37 C38 C39 -34.4(14) . . . . ?
C37 C38 C39 C40 -80.1(13) . . . . ?
C38 C39 C40 N6 179.7(9) . . . . ?
C41 N6 C40 C39 99.0(13) . . . . ?
C52 N6 C40 C39 -103.8(13) . . . . ?
C52 N6 C41 C42 -178.3(11) . . . . ?
C40 N6 C41 C42 -17.6(18) . . . . ?
C52 N6 C41 C46 0.1(12) . . . . ?
C40 N6 C41 C46 160.8(9) . . . . ?
N6 C41 C42 C43 176.7(11) . . . . ?
C46 C41 C42 C43 -1.6(15) . . . . ?
C41 C42 C43 C44 1.3(16) . . . . ?
C42 C43 C44 C45 -0.8(16) . . . . ?
C42 C43 C44 C57 -175.7(11) . . . . ?
C43 C44 C45 C46 0.5(16) . . . . ?
C57 C44 C45 C46 175.2(10) . . . . ?
C44 C45 C46 C41 -0.8(15) . . . . ?
C44 C45 C46 C47 -177.2(10) . . . . ?
C42 C41 C46 C45 1.3(15) . . . . ?
N6 C41 C46 C45 -177.2(9) . . . . ?
C42 C41 C46 C47 178.7(9) . . . . ?
N6 C41 C46 C47 0.1(11) . . . . ?
C45 C46 C47 C52 176.6(11) . . . . ?
C41 C46 C47 C52 -0.2(11) . . . . ?
C45 C46 C47 C48 -2.7(19) . . . . ?
C41 C46 C47 C48 -179.6(11) . . . . ?
C52 C47 C48 C49 1.9(17) . . . . ?
C46 C47 C48 C49 -178.8(11) . . . . ?
C47 C48 C49 C50 -0.2(19) . . . . ?
C47 C48 C49 C53 -179.5(11) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C53 C49 C50 C51 178.4(12) . . . . ?
C49 C50 C51 C52 0.2(19) . . . . ?
C48 C47 C52 N6 179.8(10) . . . . ?
C46 C47 C52 N6 0.3(12) . . . . ?
C48 C47 C52 C51 -2.6(16) . . . . ?
C46 C47 C52 C51 178.0(10) . . . . ?
C41 N6 C52 C47 -0.2(12) . . . . ?
C40 N6 C52 C47 -160.2(10) . . . . ?
C41 N6 C52 C51 -177.6(12) . . . . ?
C40 N6 C52 C51 22.4(19) . . . . ?
C50 C51 C52 C47 1.5(18) . . . . ?
C50 C51 C52 N6 178.7(12) . . . . ?
C48 C49 C53 C55 60.5(19) . . . . ?
C50 C49 C53 C55 -118.8(15) . . . . ?
C48 C49 C53 C54 -62.0(17) . . . . ?
C50 C49 C53 C54 118.7(14) . . . . ?
C48 C49 C53 C56 176.3(13) . . . . ?
C50 C49 C53 C56 -2.9(19) . . . . ?
C45 C44 C57 C58 13.0(17) . . . . ?
C43 C44 C57 C58 -172.3(11) . . . . ?
C45 C44 C57 C59 130.5(12) . . . . ?
C43 C44 C57 C59 -54.8(15) . . . . ?
C45 C44 C57 C60 -112.2(13) . . . . ?
C43 C44 C57 C60 62.5(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.151


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1A N4 0.9300 2.5200 3.084(13) 120.00 . yes
C12 H12A N3 0.9600 2.1600 3.072(14) 159.00 . yes
C15 H15A N2 0.9300 2.5700 3.130(13) 119.00 . yes
C26 H26C N1 0.9600 2.5400 3.086(14) 116.00 . yes
C39 H39A N5 0.9700 2.6100 2.983(15) 103.00 . yes

#===END
