# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global

_journal_coden_Cambridge         222

_publ_requested_journal          'Dalton Transactions'

loop_
_publ_author_name
'Zhong-Ning Chen'

_publ_contact_author_name        'Zhong-Ning Chen'
_publ_contact_author_address     
;
155 West Yangqiao
Fuzhou
350002
;

_publ_contact_author_email       czn@fjirsm.ac.cn

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 776707'
#TrackingRef '- Compound 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H41 Ir N5 O, F6 P'
_chemical_formula_sum            'C46 H41 F6 Ir N5 O P'
_chemical_formula_weight         1017.03

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   13.256(3)
_cell_length_b                   13.706(3)
_cell_length_c                   31.379(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5701(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11079
_cell_measurement_theta_min      3.0173
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024.0
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_process_details   CrystalClear

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            40603
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         27.47
_reflns_number_total             12641
_reflns_number_gt                10488
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1035P)^2^+0.3256P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(12)
_refine_ls_number_reflns         12641
_refine_ls_number_parameters     457
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.153
_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 0.55867(2) 1.45001(2) 0.686210(10) 0.05815(12) Uani 1 1 d . . .
P1 P 0.5676(2) 1.4417(2) 0.96204(8) 0.0828(7) Uani 1 1 d DU . .
F1 F 0.4780(6) 1.3874(6) 0.9396(3) 0.142(3) Uani 1 1 d DU . .
F2 F 0.5013(7) 1.5337(6) 0.9669(4) 0.163(3) Uani 1 1 d DU . .
F3 F 0.5298(10) 1.4057(10) 1.0048(3) 0.186(4) Uani 1 1 d DU . .
F4 F 0.6564(6) 1.4955(6) 0.9843(2) 0.147(3) Uani 1 1 d DU . .
F5 F 0.6370(7) 1.3518(6) 0.9540(4) 0.160(3) Uani 1 1 d DU . .
F6 F 0.6041(7) 1.4813(8) 0.9179(2) 0.134(3) Uani 1 1 d DU . .
O1 O 0.0849(7) 1.9279(7) 0.6941(3) 0.125(3) Uani 1 1 d U . .
N5 N 0.0433(11) 2.2386(10) 0.5437(4) 0.147(3) Uani 1 1 d DU . .
C11 C 0.6569(4) 1.3366(4) 0.6791(2) 0.066(2) Uani 1 1 d G . .
C1 C 0.7563(4) 1.3317(4) 0.6930(2) 0.077(3) Uani 1 1 d G . .
H1A H 0.7851 1.3846 0.7070 0.092 Uiso 1 1 calc R . .
C2 C 0.8128(4) 1.2478(5) 0.6859(2) 0.095(3) Uani 1 1 d G . .
H2A H 0.8793 1.2446 0.6953 0.113 Uiso 1 1 calc R . .
C3 C 0.7698(6) 1.1687(4) 0.6650(3) 0.107(4) Uani 1 1 d G . .
H3A H 0.8076 1.1126 0.6603 0.128 Uiso 1 1 calc R . .
C4 C 0.6704(6) 1.1736(4) 0.6510(2) 0.095(3) Uani 1 1 d G . .
H4A H 0.6416 1.1207 0.6370 0.114 Uiso 1 1 calc R . .
C5 C 0.6139(4) 1.2575(5) 0.6581(2) 0.074(2) Uani 1 1 d G . .
C6 C 0.5111(4) 1.2667(4) 0.6431(2) 0.075(3) Uani 1 1 d G . .
C7 C 0.4560(7) 1.1983(4) 0.6201(2) 0.090(3) Uani 1 1 d G . .
H7A H 0.4858 1.1397 0.6121 0.108 Uiso 1 1 calc R . .
C8 C 0.3564(7) 1.2176(5) 0.6090(3) 0.120(5) Uani 1 1 d G . .
H8A H 0.3196 1.1718 0.5936 0.144 Uiso 1 1 calc R . .
C9 C 0.3119(4) 1.3052(6) 0.6210(3) 0.110(4) Uani 1 1 d G . .
H9A H 0.2453 1.3181 0.6136 0.132 Uiso 1 1 calc R . .
C10 C 0.3670(4) 1.3736(4) 0.6440(2) 0.091(3) Uani 1 1 d G . .
H10A H 0.3372 1.4322 0.6520 0.110 Uiso 1 1 calc R . .
N1 N 0.4666(4) 1.3543(3) 0.65505(18) 0.0618(16) Uani 1 1 d G . .
N2 N 0.6554(4) 1.5309(4) 0.72163(18) 0.072(2) Uani 1 1 d G . .
C12 C 0.7287(5) 1.5924(6) 0.7048(2) 0.094(4) Uani 1 1 d G . .
H12A H 0.7374 1.5967 0.6755 0.113 Uiso 1 1 calc R . .
C13 C 0.7890(6) 1.6476(6) 0.7319(3) 0.120(5) Uani 1 1 d G . .
H13A H 0.8381 1.6887 0.7207 0.144 Uiso 1 1 calc R . .
C14 C 0.7760(7) 1.6412(7) 0.7758(3) 0.137(6) Uani 1 1 d G . .
H14A H 0.8164 1.6781 0.7939 0.165 Uiso 1 1 calc R . .
C15 C 0.7027(7) 1.5797(7) 0.79258(18) 0.104(4) Uani 1 1 d G . .
H15A H 0.6940 1.5755 0.8219 0.125 Uiso 1 1 calc R . .
C16 C 0.6424(5) 1.5246(5) 0.76550(19) 0.070(2) Uani 1 1 d G . .
C17 C 0.5646(4) 1.4569(4) 0.77795(19) 0.072(2) Uani 1 1 d G . .
C18 C 0.5335(6) 1.4442(5) 0.81989(16) 0.091(3) Uani 1 1 d G . .
H18A H 0.5630 1.4807 0.8416 0.109 Uiso 1 1 calc R . .
C19 C 0.4585(6) 1.3768(6) 0.82945(15) 0.104(4) Uani 1 1 d G . .
H19A H 0.4377 1.3682 0.8575 0.125 Uiso 1 1 calc R . .
C20 C 0.4145(5) 1.3222(5) 0.7971(2) 0.093(3) Uani 1 1 d G . .
H20A H 0.3643 1.2771 0.8035 0.112 Uiso 1 1 calc R . .
C21 C 0.4456(5) 1.3350(4) 0.75512(19) 0.075(2) Uani 1 1 d G . .
H21A H 0.4161 1.2985 0.7335 0.090 Uiso 1 1 calc R . .
C22 C 0.5206(5) 1.4024(4) 0.74557(13) 0.064(2) Uani 1 1 d G . .
N3 N 0.4542(4) 1.5690(3) 0.68703(15) 0.0631(16) Uani 1 1 d G . .
C23 C 0.3927(5) 1.5903(4) 0.72168(13) 0.076(3) Uani 1 1 d G . .
H23A H 0.3976 1.5535 0.7465 0.091 Uiso 1 1 calc R . .
C24 C 0.3239(4) 1.6667(4) 0.71923(14) 0.075(3) Uani 1 1 d G . .
H24A H 0.2828 1.6810 0.7424 0.090 Uiso 1 1 calc R . .
C25 C 0.3166(4) 1.7217(4) 0.68214(17) 0.0629(19) Uani 1 1 d G . .
C26 C 0.3781(4) 1.7003(4) 0.64750(14) 0.065(2) Uani 1 1 d G . .
H26A H 0.3733 1.7371 0.6227 0.079 Uiso 1 1 calc R . .
C27 C 0.4469(4) 1.6240(4) 0.64994(13) 0.0571(17) Uani 1 1 d G . .
N4 N 0.5855(4) 1.5230(4) 0.62676(15) 0.0647(18) Uani 1 1 d G . .
C28 C 0.5220(4) 1.6009(4) 0.61754(16) 0.063(2) Uani 1 1 d G . .
C29 C 0.5331(5) 1.6518(4) 0.57950(18) 0.075(3) Uani 1 1 d G . .
H29A H 0.4906 1.7039 0.5733 0.090 Uiso 1 1 calc R . .
C30 C 0.6076(5) 1.6247(4) 0.55068(15) 0.082(3) Uani 1 1 d GD . .
C31 C 0.6711(5) 1.5468(5) 0.55990(18) 0.082(3) Uani 1 1 d G . .
H31A H 0.7210 1.5287 0.5406 0.098 Uiso 1 1 calc R . .
C32 C 0.6600(4) 1.4960(4) 0.59794(19) 0.086(3) Uani 1 1 d G . .
H32A H 0.7025 1.4439 0.6041 0.103 Uiso 1 1 calc R . .
C33 C 0.6196(10) 1.6793(9) 0.5086(3) 0.099(4) Uani 1 1 d DU . .
H33A H 0.5707 1.7308 0.5071 0.148 Uiso 1 1 calc R . .
H33B H 0.6094 1.6349 0.4853 0.148 Uiso 1 1 calc R . .
H33C H 0.6862 1.7065 0.5069 0.148 Uiso 1 1 calc R . .
C34 C 0.2367(8) 1.7986(7) 0.6814(4) 0.080(2) Uani 1 1 d U . .
H34A H 0.1978 1.8024 0.7060 0.096 Uiso 1 1 calc R . .
C35 C 0.2135(7) 1.8589(8) 0.6529(3) 0.079(2) Uani 1 1 d U . .
H35A H 0.2479 1.8589 0.6271 0.095 Uiso 1 1 calc R . .
C36 C 0.1314(8) 1.9299(9) 0.6606(4) 0.087(3) Uani 1 1 d U . .
C37 C 0.1102(6) 2.0099(5) 0.6284(2) 0.083(3) Uani 1 1 d G . .
C38 C 0.0443(6) 2.0837(6) 0.6406(2) 0.116(5) Uani 1 1 d G . .
H38A H 0.0165 2.0837 0.6678 0.139 Uiso 1 1 calc R . .
C39 C 0.0200(6) 2.1576(6) 0.6120(2) 0.107(4) Uani 1 1 d G . .
H39A H -0.0241 2.2070 0.6201 0.129 Uiso 1 1 calc R . .
C40 C 0.0615(6) 2.1577(5) 0.5714(2) 0.114(3) Uani 1 1 d GDU . .
C41 C 0.1274(6) 2.0838(6) 0.55923(18) 0.081(3) Uani 1 1 d G . .
H41A H 0.1552 2.0839 0.5320 0.097 Uiso 1 1 calc R . .
C42 C 0.1518(5) 2.0099(5) 0.5878(2) 0.086(3) Uani 1 1 d G . .
H42A H 0.1959 1.9605 0.5797 0.103 Uiso 1 1 calc R . .
C43 C -0.0163(13) 2.3292(13) 0.5571(7) 0.159(4) Uani 1 1 d DU . .
H43A H -0.0007 2.3459 0.5864 0.190 Uiso 1 1 calc R . .
H43B H 0.0019 2.3840 0.5391 0.190 Uiso 1 1 calc R . .
C44 C -0.1274(12) 2.3077(16) 0.5527(8) 0.181(6) Uani 1 1 d DU . .
H44A H -0.1656 2.3632 0.5621 0.271 Uiso 1 1 calc R . .
H44B H -0.1443 2.2520 0.5698 0.271 Uiso 1 1 calc R . .
H44C H -0.1428 2.2943 0.5234 0.271 Uiso 1 1 calc R . .
C45 C 0.1110(14) 2.2561(18) 0.5060(6) 0.168(4) Uani 1 1 d DU . .
H45A H 0.1225 2.3252 0.5014 0.201 Uiso 1 1 calc R . .
H45B H 0.1753 2.2232 0.5092 0.201 Uiso 1 1 calc R . .
C46 C 0.051(2) 2.2135(17) 0.4716(6) 0.194(6) Uani 1 1 d DU . .
H46A H 0.0883 2.2181 0.4454 0.291 Uiso 1 1 calc R . .
H46B H -0.0112 2.2482 0.4690 0.291 Uiso 1 1 calc R . .
H46C H 0.0380 2.1462 0.4779 0.291 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.06849(18) 0.04928(18) 0.05667(17) -0.00132(13) 0.00261(15) 0.00629(14)
P1 0.0903(15) 0.0773(16) 0.0808(15) -0.0097(13) 0.0048(13) -0.0072(16)
F1 0.130(5) 0.144(5) 0.151(6) -0.024(5) -0.019(5) -0.029(4)
F2 0.163(6) 0.132(5) 0.195(7) -0.026(5) -0.006(5) 0.034(5)
F3 0.212(7) 0.230(7) 0.116(5) 0.043(5) 0.032(5) -0.039(6)
F4 0.147(5) 0.163(6) 0.130(5) -0.013(5) -0.049(5) -0.035(5)
F5 0.161(6) 0.126(5) 0.193(7) -0.009(5) -0.014(5) 0.032(5)
F6 0.148(5) 0.151(6) 0.102(4) 0.016(4) -0.003(4) -0.011(5)
O1 0.125(5) 0.132(6) 0.119(5) 0.037(5) 0.047(5) 0.061(5)
N5 0.148(4) 0.146(4) 0.147(4) 0.0035(19) -0.0003(19) 0.0026(19)
C11 0.070(5) 0.066(5) 0.062(5) 0.009(4) 0.014(4) 0.011(4)
C1 0.081(5) 0.067(6) 0.083(6) 0.012(5) 0.026(5) 0.013(5)
C2 0.091(6) 0.086(7) 0.106(8) 0.009(7) 0.023(7) 0.023(6)
C3 0.123(10) 0.095(9) 0.102(9) 0.018(7) 0.042(8) 0.045(8)
C4 0.139(10) 0.063(6) 0.084(7) -0.007(5) 0.010(7) 0.021(7)
C5 0.093(6) 0.053(5) 0.076(6) 0.004(4) 0.013(5) 0.006(5)
C6 0.116(8) 0.042(4) 0.066(5) 0.001(4) 0.012(5) -0.005(5)
C7 0.126(10) 0.066(6) 0.079(6) -0.016(5) 0.003(7) -0.010(7)
C8 0.145(12) 0.120(11) 0.094(8) -0.008(8) -0.027(9) -0.058(10)
C9 0.151(12) 0.086(8) 0.092(8) -0.012(7) -0.033(9) -0.023(8)
C10 0.082(6) 0.083(7) 0.109(9) -0.004(6) -0.022(6) -0.006(6)
N1 0.072(4) 0.050(4) 0.063(4) 0.000(3) -0.005(3) 0.004(3)
N2 0.074(4) 0.067(5) 0.075(5) -0.003(4) -0.010(4) 0.008(4)
C12 0.067(5) 0.085(7) 0.131(10) 0.008(7) -0.018(6) -0.012(5)
C13 0.108(9) 0.099(9) 0.152(14) 0.009(10) -0.021(9) -0.034(8)
C14 0.145(13) 0.130(13) 0.138(14) -0.003(11) -0.049(11) -0.051(12)
C15 0.127(10) 0.089(8) 0.096(8) -0.016(6) -0.029(8) -0.004(8)
C16 0.085(6) 0.055(5) 0.070(5) -0.005(4) -0.009(4) 0.008(4)
C17 0.091(6) 0.066(5) 0.059(4) -0.002(4) -0.003(4) 0.019(6)
C18 0.127(8) 0.092(8) 0.054(5) -0.005(5) 0.002(5) 0.022(7)
C19 0.145(11) 0.094(8) 0.074(6) 0.025(6) 0.020(7) 0.024(8)
C20 0.094(7) 0.096(8) 0.089(7) 0.030(7) 0.020(6) 0.010(6)
C21 0.085(6) 0.067(6) 0.072(5) 0.008(4) 0.005(5) -0.010(5)
C22 0.077(5) 0.053(4) 0.063(5) 0.003(4) -0.002(4) 0.016(4)
N3 0.074(4) 0.061(4) 0.055(3) -0.003(3) 0.004(3) 0.010(3)
C23 0.091(6) 0.070(6) 0.067(5) 0.003(4) 0.021(5) 0.029(5)
C24 0.079(5) 0.091(7) 0.054(4) 0.001(4) 0.013(4) 0.025(5)
C25 0.074(5) 0.053(4) 0.062(4) 0.002(4) 0.008(4) 0.017(4)
C26 0.076(5) 0.054(5) 0.066(5) 0.004(4) 0.004(4) 0.006(4)
C27 0.064(4) 0.049(4) 0.059(4) -0.005(3) 0.010(4) -0.006(4)
N4 0.074(4) 0.049(4) 0.071(4) 0.004(3) 0.013(3) 0.013(3)
C28 0.080(5) 0.049(4) 0.059(4) 0.003(4) 0.012(4) 0.008(4)
C29 0.102(7) 0.061(5) 0.062(5) 0.012(4) 0.019(5) 0.012(5)
C30 0.105(7) 0.054(5) 0.086(7) 0.005(4) 0.013(6) 0.003(5)
C31 0.103(6) 0.063(5) 0.079(6) -0.002(5) 0.026(6) 0.010(6)
C32 0.107(7) 0.069(6) 0.083(6) 0.006(5) 0.040(6) 0.028(6)
C33 0.117(7) 0.101(7) 0.079(6) 0.017(5) 0.026(5) 0.016(6)
C34 0.086(5) 0.073(5) 0.081(5) 0.008(4) 0.025(5) 0.029(4)
C35 0.080(4) 0.073(5) 0.084(5) 0.011(4) 0.016(4) 0.019(4)
C36 0.078(5) 0.090(6) 0.093(6) 0.018(5) 0.017(4) 0.029(5)
C37 0.065(5) 0.088(7) 0.097(7) 0.001(6) 0.005(5) 0.014(5)
C38 0.116(9) 0.126(11) 0.106(8) 0.039(8) 0.032(8) 0.071(9)
C39 0.118(9) 0.104(9) 0.100(8) 0.030(7) 0.035(7) 0.059(8)
C40 0.102(6) 0.127(7) 0.114(7) -0.010(5) -0.015(6) 0.022(6)
C41 0.080(5) 0.083(6) 0.080(6) 0.010(5) 0.009(5) 0.030(5)
C42 0.087(7) 0.091(7) 0.080(6) -0.009(6) -0.004(5) 0.017(6)
C43 0.160(4) 0.157(4) 0.159(4) 0.002(2) -0.001(2) 0.003(2)
C44 0.179(6) 0.182(6) 0.181(6) 0.002(2) 0.000(2) 0.001(2)
C45 0.169(5) 0.168(5) 0.167(4) 0.002(2) 0.002(2) 0.002(2)
C46 0.194(6) 0.194(6) 0.193(6) -0.002(2) 0.000(2) 0.000(2)

_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 2.027(5) . ?
Ir1 C22 2.037(4) . ?
Ir1 C11 2.040(4) . ?
Ir1 N1 2.041(4) . ?
Ir1 N3 2.140(3) . ?
Ir1 N4 2.147(4) . ?
P1 F3 1.516(7) . ?
P1 F2 1.544(7) . ?
P1 F4 1.556(6) . ?
P1 F5 1.558(7) . ?
P1 F6 1.564(7) . ?
P1 F1 1.568(6) . ?
O1 C36 1.219(13) . ?
N5 C40 1.429(13) . ?
N5 C45 1.504(16) . ?
N5 C43 1.530(15) . ?
C11 C1 1.3900 . ?
C11 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 C6 1.448(8) . ?
C6 C7 1.3900 . ?
C6 N1 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 N1 1.3900 . ?
C10 H10A 0.9300 . ?
N2 C12 1.3900 . ?
N2 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9300 . ?
C16 C17 1.441(8) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9300 . ?
N3 C23 1.3900 . ?
N3 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 C34 1.495(9) . ?
C26 C27 1.3900 . ?
C26 H26A 0.9300 . ?
C27 C28 1.457(5) . ?
N4 C28 1.3900 . ?
N4 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 C31 1.3900 . ?
C30 C33 1.525(10) . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.256(13) . ?
C34 H34A 0.9300 . ?
C35 C36 1.479(14) . ?
C35 H35A 0.9300 . ?
C36 C37 1.516(12) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9300 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.507(16) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.458(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
N2 Ir1 C22 80.3(2) . . ?
N2 Ir1 C11 94.2(2) . . ?
C22 Ir1 C11 90.8(3) . . ?
N2 Ir1 N1 173.0(2) . . ?
C22 Ir1 N1 94.8(2) . . ?
C11 Ir1 N1 80.8(2) . . ?
N2 Ir1 N3 89.2(2) . . ?
C22 Ir1 N3 94.2(2) . . ?
C11 Ir1 N3 174.4(2) . . ?
N1 Ir1 N3 96.2(2) . . ?
N2 Ir1 N4 96.7(2) . . ?
C22 Ir1 N4 170.1(2) . . ?
C11 Ir1 N4 98.9(2) . . ?
N1 Ir1 N4 89.0(2) . . ?
N3 Ir1 N4 76.25(18) . . ?
F3 P1 F2 89.4(7) . . ?
F3 P1 F4 90.3(6) . . ?
F2 P1 F4 90.0(5) . . ?
F3 P1 F5 94.7(7) . . ?
F2 P1 F5 176.0(7) . . ?
F4 P1 F5 90.1(4) . . ?
F3 P1 F6 178.3(7) . . ?
F2 P1 F6 88.9(6) . . ?
F4 P1 F6 90.0(5) . . ?
F5 P1 F6 87.1(6) . . ?
F3 P1 F1 89.6(6) . . ?
F2 P1 F1 90.0(5) . . ?
F4 P1 F1 179.92(15) . . ?
F5 P1 F1 89.9(4) . . ?
F6 P1 F1 90.1(5) . . ?
C40 N5 C45 120.1(14) . . ?
C40 N5 C43 123.4(13) . . ?
C45 N5 C43 113.2(15) . . ?
C1 C11 C5 120.0 . . ?
C1 C11 Ir1 127.4(3) . . ?
C5 C11 Ir1 112.6(3) . . ?
C11 C1 C2 120.0 . . ?
C11 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C11 120.0 . . ?
C4 C5 C6 121.8(5) . . ?
C11 C5 C6 118.2(5) . . ?
C7 C6 N1 120.0 . . ?
C7 C6 C5 127.2(5) . . ?
N1 C6 C5 112.8(5) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 N1 120.0 . . ?
C9 C10 H10A 120.0 . . ?
N1 C10 H10A 120.0 . . ?
C10 N1 C6 120.0 . . ?
C10 N1 Ir1 124.4(3) . . ?
C6 N1 Ir1 115.5(3) . . ?
C12 N2 C16 120.0 . . ?
C12 N2 Ir1 124.5(4) . . ?
C16 N2 Ir1 115.5(4) . . ?
N2 C12 C13 120.0 . . ?
N2 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 N2 120.0 . . ?
C15 C16 C17 126.6(5) . . ?
N2 C16 C17 113.4(5) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 123.3(5) . . ?
C22 C17 C16 116.6(5) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 Ir1 126.0(3) . . ?
C17 C22 Ir1 113.1(3) . . ?
C23 N3 C27 120.0 . . ?
C23 N3 Ir1 123.3(2) . . ?
C27 N3 Ir1 116.6(2) . . ?
C24 C23 N3 120.0 . . ?
C24 C23 H23A 120.0 . . ?
N3 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C34 116.4(5) . . ?
C26 C25 C34 123.5(5) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 N3 120.0 . . ?
C26 C27 C28 124.9(4) . . ?
N3 C27 C28 114.8(4) . . ?
C28 N4 C32 120.0 . . ?
C28 N4 Ir1 116.0(3) . . ?
C32 N4 Ir1 124.0(3) . . ?
N4 C28 C29 120.0 . . ?
N4 C28 C27 115.8(4) . . ?
C29 C28 C27 124.2(4) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C33 119.6(6) . . ?
C29 C30 C33 120.4(6) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 N4 120.0 . . ?
C31 C32 H32A 120.0 . . ?
N4 C32 H32A 120.0 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C25 130.4(9) . . ?
C35 C34 H34A 114.8 . . ?
C25 C34 H34A 114.8 . . ?
C34 C35 C36 119.8(10) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
O1 C36 C35 119.8(10) . . ?
O1 C36 C37 119.7(9) . . ?
C35 C36 C37 120.3(9) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 117.5(6) . . ?
C42 C37 C36 122.5(6) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 N5 120.3(7) . . ?
C39 C40 N5 119.4(7) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
C44 C43 N5 108.7(14) . . ?
C44 C43 H43A 109.9 . . ?
N5 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
N5 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N5 101.2(13) . . ?
C46 C45 H45A 111.5 . . ?
N5 C45 H45A 111.5 . . ?
C46 C45 H45B 111.5 . . ?
N5 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.123