# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_I
_database_code_depnum_ccdc_archive 'CCDC 1437698'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            JA-MA-60
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H80 F6 Ir2 N4 P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1270.33
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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                   13.1762(5)
_cell_length_b                   13.3606(5)
_cell_length_c                   28.3330(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4987.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      2.6040
_cell_measurement_theta_max      28.3097
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.021
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2524

_exptl_absorpt_coefficient_mu    5.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            78343
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_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       -34
_diffrn_reflns_limit_l_max       37

_refine_special_details          'Refined as a 2-component inversion twin.'

_reflns_number_total             12410
_reflns_number_gt                10981
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0454
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         12410
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.6991P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.860
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.014(5)

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'

_computing_data_collection       'Bruker Instrument Service v4.2.3'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8879(5) 0.6087(4) 0.4651(2) 0.0259(15) Uani d . . . 1 . .
H H1 0.9396 0.6546 0.4738 0.031 Uiso calc U . R 1 . .
C C2 0.8037(5) 0.6042(4) 0.4906(2) 0.0260(14) Uani d . . . 1 . .
H H2 0.792 0.6468 0.5168 0.031 Uiso calc U . R 1 . .
C C3 0.5958(5) 0.5868(4) 0.4590(2) 0.0208(14) Uani d . . . 1 . .
C C4 0.6120(5) 0.6312(4) 0.4095(2) 0.0270(15) Uani d . . . 1 . .
H H4A 0.6215 0.5769 0.3867 0.04 Uiso calc U . R 1 . .
H H4B 0.6722 0.6742 0.4097 0.04 Uiso calc U . R 1 . .
H H4C 0.5524 0.6709 0.4006 0.04 Uiso calc U . R 1 . .
C C5 0.5012(5) 0.5215(5) 0.4595(2) 0.0280(16) Uani d . . . 1 . .
H H5A 0.4441 0.5588 0.4461 0.042 Uiso calc U . R 1 . .
H H5B 0.4853 0.5024 0.4921 0.042 Uiso calc U . R 1 . .
H H5C 0.5133 0.4611 0.4407 0.042 Uiso calc U . R 1 . .
C C6 0.5812(6) 0.6746(5) 0.4936(2) 0.0402(18) Uani d . . . 1 . .
H H6A 0.6406 0.7186 0.4923 0.06 Uiso calc U . R 1 . .
H H6B 0.5731 0.6485 0.5257 0.06 Uiso calc U . R 1 . .
H H6C 0.5204 0.7125 0.4847 0.06 Uiso calc U . R 1 . .
C C7 0.6988(5) 0.4293(4) 0.52480(19) 0.0213(13) Uani d . . . 1 . .
C C8 0.6270(5) 0.3427(5) 0.5138(2) 0.0272(14) Uani d . . . 1 . .
H H8A 0.5566 0.3658 0.5165 0.041 Uiso calc U . R 1 . .
H H8B 0.6387 0.2882 0.5363 0.041 Uiso calc U . R 1 . .
H H8C 0.6396 0.3187 0.4817 0.041 Uiso calc U . R 1 . .
C C9 0.6639(5) 0.4857(5) 0.5687(2) 0.0279(15) Uani d . . . 1 . .
H H9A 0.7079 0.5438 0.5738 0.042 Uiso calc U . R 1 . .
H H9B 0.6676 0.4412 0.5962 0.042 Uiso calc U . R 1 . .
H H9C 0.5937 0.5082 0.5643 0.042 Uiso calc U . R 1 . .
C C10 0.8065(5) 0.3873(5) 0.5336(2) 0.0275(15) Uani d . . . 1 . .
H H10A 0.8305 0.3529 0.5052 0.041 Uiso calc U . R 1 . .
H H10B 0.8045 0.3399 0.56 0.041 Uiso calc U . R 1 . .
H H10C 0.8527 0.4424 0.5413 0.041 Uiso calc U . R 1 . .
C C11 0.9949(4) 0.5581(5) 0.4029(2) 0.0272(14) Uani d . . . 1 . .
H H11 1.0444 0.6025 0.4154 0.033 Uiso calc U . R 1 . .
C C12 1.0160(4) 0.5066(4) 0.3633(2) 0.0259(15) Uani d . . . 1 . .
H H12 1.0804 0.508 0.3483 0.031 Uiso calc U . R 1 . .
C C13 0.8673(5) 0.5084(5) 0.2888(2) 0.0243(15) Uani d . . . 1 . .
C C14 0.9430(6) 0.5068(6) 0.2475(3) 0.045(2) Uani d . . . 1 . .
H H14A 0.9438 0.4399 0.2333 0.067 Uiso calc U . R 1 . .
H H14B 1.011 0.5233 0.2592 0.067 Uiso calc U . R 1 . .
H H14C 0.9224 0.5561 0.2238 0.067 Uiso calc U . R 1 . .
C C15 0.8527(5) 0.6160(5) 0.3054(2) 0.0311(16) Uani d . . . 1 . .
H H15A 0.9184 0.6443 0.3146 0.047 Uiso calc U . R 1 . .
H H15B 0.8065 0.6171 0.3325 0.047 Uiso calc U . R 1 . .
H H15C 0.8237 0.6559 0.2796 0.047 Uiso calc U . R 1 . .
C C16 0.7652(5) 0.4668(5) 0.2728(2) 0.0312(16) Uani d . . . 1 . .
H H16A 0.7365 0.5105 0.2485 0.047 Uiso calc U . R 1 . .
H H16B 0.7189 0.4636 0.2998 0.047 Uiso calc U . R 1 . .
H H16C 0.7748 0.3994 0.2598 0.047 Uiso calc U . R 1 . .
C C17 0.9655(5) 0.3101(5) 0.3265(3) 0.0298(16) Uani d . . . 1 . .
C C18 0.9939(5) 0.2662(5) 0.3753(3) 0.043(2) Uani d . . . 1 . .
H H18A 1.0229 0.1992 0.3711 0.064 Uiso calc U . R 1 . .
H H18B 0.9329 0.2618 0.395 0.064 Uiso calc U . R 1 . .
H H18C 1.0438 0.3098 0.3906 0.064 Uiso calc U . R 1 . .
C C19 1.0624(6) 0.3163(6) 0.2970(3) 0.064(3) Uani d . . . 1 . .
H H19A 1.0931 0.2497 0.2947 0.096 Uiso calc U . R 1 . .
H H19B 1.1103 0.3623 0.3122 0.096 Uiso calc U . R 1 . .
H H19C 1.0459 0.3409 0.2653 0.096 Uiso calc U . R 1 . .
C C20 0.8865(5) 0.2435(5) 0.3022(2) 0.0309(16) Uani d . . . 1 . .
H H20A 0.872 0.2698 0.2707 0.046 Uiso calc U . R 1 . .
H H20B 0.824 0.2428 0.321 0.046 Uiso calc U . R 1 . .
H H20C 0.9131 0.1752 0.2996 0.046 Uiso calc U . R 1 . .
C C21 0.3774(4) 0.0642(4) 0.34282(19) 0.0183(13) Uani d . . . 1 . .
H H21 0.3277 0.0126 0.3433 0.022 Uiso calc U . R 1 . .
C C22 0.3559(4) 0.1508(4) 0.32108(19) 0.0174(12) Uani d . . . 1 . .
H H22 0.2913 0.1647 0.3077 0.021 Uiso calc U . R 1 . .
C C23 0.4998(5) 0.2332(4) 0.2557(2) 0.0197(13) Uani d . . . 1 . .
C C24 0.5594(5) 0.1358(5) 0.2505(2) 0.0324(16) Uani d . . . 1 . .
H H24A 0.5824 0.1286 0.2178 0.049 Uiso calc U . R 1 . .
H H24B 0.5158 0.0791 0.2588 0.049 Uiso calc U . R 1 . .
H H24C 0.6184 0.1372 0.2716 0.049 Uiso calc U . R 1 . .
C C25 0.4123(5) 0.2310(5) 0.2207(2) 0.0361(17) Uani d . . . 1 . .
H H25A 0.4391 0.2338 0.1885 0.054 Uiso calc U . R 1 . .
H H25B 0.368 0.2888 0.2262 0.054 Uiso calc U . R 1 . .
H H25C 0.3734 0.1692 0.2249 0.054 Uiso calc U . R 1 . .
C C26 0.5702(6) 0.3203(5) 0.2444(2) 0.0395(18) Uani d . . . 1 . .
H H26A 0.5997 0.3107 0.2129 0.059 Uiso calc U . R 1 . .
H H26B 0.6247 0.3232 0.2679 0.059 Uiso calc U . R 1 . .
H H26C 0.5316 0.383 0.245 0.059 Uiso calc U . R 1 . .
C C27 0.4031(4) 0.3611(4) 0.3351(2) 0.0182(13) Uani d . . . 1 . .
C C28 0.3490(4) 0.3465(5) 0.38288(19) 0.0226(13) Uani d . . . 1 . .
H H28A 0.2925 0.2995 0.379 0.034 Uiso calc U . R 1 . .
H H28B 0.3229 0.411 0.394 0.034 Uiso calc U . R 1 . .
H H28C 0.3971 0.3197 0.406 0.034 Uiso calc U . R 1 . .
C C29 0.3261(5) 0.4008(5) 0.2988(2) 0.0284(16) Uani d . . . 1 . .
H H29A 0.3621 0.4222 0.2702 0.043 Uiso calc U . R 1 . .
H H29B 0.2894 0.4579 0.3123 0.043 Uiso calc U . R 1 . .
H H29C 0.2778 0.3477 0.2908 0.043 Uiso calc U . R 1 . .
C C30 0.4861(4) 0.4401(4) 0.3418(2) 0.0179(13) Uani d . . . 1 . .
H H30A 0.5198 0.4528 0.3116 0.027 Uiso calc U . R 1 . .
H H30B 0.5361 0.4158 0.3648 0.027 Uiso calc U . R 1 . .
H H30C 0.4556 0.5023 0.3535 0.027 Uiso calc U . R 1 . .
C C31 0.4845(4) -0.0442(4) 0.38527(19) 0.0183(13) Uani d . . . 1 . .
H H31 0.4322 -0.0929 0.3834 0.022 Uiso calc U . R 1 . .
C C32 0.5698(4) -0.0670(4) 0.4078(2) 0.0225(13) Uani d . . . 1 . .
H H32 0.5802 -0.1301 0.4225 0.027 Uiso calc U . R 1 . .
C C33 0.7725(4) -0.0283(4) 0.3744(2) 0.0252(14) Uani d . . . 1 . .
C C34 0.7844(6) -0.1399(5) 0.3836(3) 0.048(2) Uani d . . . 1 . .
H H34A 0.7227 -0.1749 0.3737 0.072 Uiso calc U . R 1 . .
H H34B 0.7959 -0.1513 0.4173 0.072 Uiso calc U . R 1 . .
H H34C 0.8425 -0.1655 0.3656 0.072 Uiso calc U . R 1 . .
C C35 0.7456(5) -0.0147(5) 0.3217(2) 0.0363(18) Uani d . . . 1 . .
H H35A 0.7965 -0.0487 0.3022 0.054 Uiso calc U . R 1 . .
H H35B 0.7448 0.0568 0.3139 0.054 Uiso calc U . R 1 . .
H H35C 0.6785 -0.0436 0.3155 0.054 Uiso calc U . R 1 . .
C C36 0.8731(5) 0.0261(5) 0.3839(2) 0.0332(17) Uani d . . . 1 . .
H H36A 0.9244 0.0032 0.3613 0.05 Uiso calc U . R 1 . .
H H36B 0.8959 0.0114 0.4161 0.05 Uiso calc U . R 1 . .
H H36C 0.8631 0.0984 0.3804 0.05 Uiso calc U . R 1 . .
C C37 0.6950(5) 0.0479(4) 0.4722(2) 0.0230(13) Uani d . . . 1 . .
C C38 0.5939(5) 0.0801(5) 0.4948(2) 0.0314(17) Uani d . . . 1 . .
H H38A 0.5668 0.1383 0.4778 0.047 Uiso calc U . R 1 . .
H H38B 0.6052 0.0979 0.5279 0.047 Uiso calc U . R 1 . .
H H38C 0.5452 0.0248 0.4929 0.047 Uiso calc U . R 1 . .
C C39 0.7738(4) 0.1314(4) 0.4789(2) 0.0237(15) Uani d . . . 1 . .
H H39A 0.8407 0.1073 0.469 0.036 Uiso calc U . R 1 . .
H H39B 0.7764 0.1507 0.5123 0.036 Uiso calc U . R 1 . .
H H39C 0.7546 0.1895 0.4598 0.036 Uiso calc U . R 1 . .
C C40 0.7320(5) -0.0484(5) 0.4966(2) 0.0397(18) Uani d . . . 1 . .
H H40A 0.6808 -0.1011 0.4928 0.06 Uiso calc U . R 1 . .
H H40B 0.7428 -0.0354 0.5303 0.06 Uiso calc U . R 1 . .
H H40C 0.7959 -0.0702 0.4822 0.06 Uiso calc U . R 1 . .
F F1 0.6356(5) 0.7600(4) 0.6147(4) 0.157(4) Uani d . . . 1 . .
F F2 0.8641(3) 0.8030(4) 0.64005(17) 0.0601(14) Uani d . . . 1 . .
F F3 0.7634(3) 0.6689(3) 0.64330(18) 0.0692(15) Uani d . . . 1 . .
F F4 0.7354(3) 0.8967(3) 0.61552(16) 0.0575(13) Uani d . . . 1 . .
F F5 0.7183(4) 0.8076(4) 0.68173(18) 0.0802(17) Uani d . . . 1 . .
F F6 0.7802(8) 0.7587(5) 0.57674(18) 0.148(4) Uani d . . . 1 . .
Ir Ir1 0.80058(2) 0.44867(2) 0.40566(2) 0.01331(5) Uani d . . . 1 . .
Ir Ir2 0.57455(2) 0.15865(2) 0.36979(2) 0.01268(5) Uani d . . . 1 . .
N N1 0.9027(3) 0.5479(4) 0.42576(16) 0.0194(11) Uani d . . . 1 . .
N N2 0.4695(3) 0.0480(3) 0.36450(16) 0.0154(10) Uani d . . . 1 . .
N N3 0.7095(3) 0.3359(3) 0.38880(14) 0.0132(9) Uani d . . . 1 . .
N N4 0.6623(3) 0.2671(3) 0.38032(15) 0.0121(10) Uani d . . . 1 . .
P P1 0.71370(12) 0.51187(11) 0.47190(5) 0.0163(3) Uani d . . . 1 . .
P P2 0.91111(11) 0.43522(11) 0.34176(5) 0.0177(3) Uani d . . . 1 . .
P P3 0.45821(11) 0.23745(11) 0.31923(5) 0.0148(3) Uani d . . . 1 . .
P P4 0.66340(11) 0.02963(10) 0.40844(6) 0.0186(3) Uani d . . . 1 . .
P P5 0.74844(15) 0.78199(14) 0.62941(9) 0.0437(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.325(9) ?
C1 N1 . 1.392(8) ?
C2 P1 . 1.791(6) ?
C3 C5 . 1.523(8) ?
C3 C4 . 1.537(8) ?
C3 C6 . 1.540(8) ?
C3 P1 . 1.884(6) ?
C7 C9 . 1.525(8) ?
C7 C8 . 1.526(8) ?
C7 C10 . 1.547(9) ?
C7 P1 . 1.872(6) ?
C11 C12 . 1.344(9) ?
C11 N1 . 1.384(7) ?
C12 P2 . 1.787(6) ?
C13 C16 . 1.525(9) ?
C13 C15 . 1.525(9) ?
C13 C14 . 1.538(9) ?
C13 P2 . 1.881(6) ?
C17 C19 . 1.528(9) ?
C17 C20 . 1.532(9) ?
C17 C18 . 1.548(10) ?
C17 P2 . 1.869(6) ?
C21 C22 . 1.341(8) ?
C21 N2 . 1.377(7) ?
C22 P3 . 1.777(6) ?
C23 C25 . 1.521(9) ?
C23 C26 . 1.522(8) ?
C23 C24 . 1.527(8) ?
C23 P3 . 1.883(6) ?
C27 C30 . 1.532(8) ?
C27 C29 . 1.540(8) ?
C27 C28 . 1.542(8) ?
C27 P3 . 1.860(6) ?
C31 C32 . 1.328(8) ?
C31 N2 . 1.379(7) ?
C32 P4 . 1.786(6) ?
C33 C34 . 1.522(8) ?
C33 C36 . 1.535(8) ?
C33 C35 . 1.547(9) ?
C33 P4 . 1.897(6) ?
C37 C39 . 1.536(8) ?
C37 C40 . 1.539(8) ?
C37 C38 . 1.540(9) ?
C37 P4 . 1.871(6) ?
F1 P5 . 1.571(5) ?
F2 P5 . 1.578(5) ?
F3 P5 . 1.574(5) ?
F4 P5 . 1.592(4) ?
F5 P5 . 1.572(5) ?
F6 P5 . 1.581(6) ?
Ir1 N1 . 1.973(4) ?
Ir1 N3 . 1.984(5) ?
Ir1 P2 . 2.3305(15) ?
Ir1 P1 . 2.3548(15) ?
Ir2 N4 . 1.878(5) ?
Ir2 N2 . 2.031(4) ?
Ir2 P3 . 2.3474(15) ?
Ir2 P4 . 2.3539(15) ?
N3 N4 . 1.136(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 121.8(5) ?
C1 C2 P1 . . 115.1(5) ?
C5 C3 C4 . . 110.1(5) ?
C5 C3 C6 . . 109.1(5) ?
C4 C3 C6 . . 107.7(5) ?
C5 C3 P1 . . 111.6(4) ?
C4 C3 P1 . . 105.6(4) ?
C6 C3 P1 . . 112.6(4) ?
C9 C7 C8 . . 110.7(5) ?
C9 C7 C10 . . 108.9(5) ?
C8 C7 C10 . . 109.1(5) ?
C9 C7 P1 . . 113.2(4) ?
C8 C7 P1 . . 110.4(4) ?
C10 C7 P1 . . 104.3(4) ?
C12 C11 N1 . . 121.4(5) ?
C11 C12 P2 . . 113.5(5) ?
C16 C13 C15 . . 108.9(6) ?
C16 C13 C14 . . 109.9(5) ?
C15 C13 C14 . . 109.2(5) ?
C16 C13 P2 . . 108.6(4) ?
C15 C13 P2 . . 106.5(4) ?
C14 C13 P2 . . 113.6(5) ?
C19 C17 C20 . . 110.7(6) ?
C19 C17 C18 . . 107.8(6) ?
C20 C17 C18 . . 110.2(5) ?
C19 C17 P2 . . 113.5(5) ?
C20 C17 P2 . . 111.3(4) ?
C18 C17 P2 . . 103.0(5) ?
C22 C21 N2 . . 121.7(5) ?
C21 C22 P3 . . 114.6(4) ?
C25 C23 C26 . . 109.8(5) ?
C25 C23 C24 . . 108.2(5) ?
C26 C23 C24 . . 108.5(5) ?
C25 C23 P3 . . 113.7(4) ?
C26 C23 P3 . . 110.9(4) ?
C24 C23 P3 . . 105.5(4) ?
C30 C27 C29 . . 108.4(5) ?
C30 C27 C28 . . 108.0(5) ?
C29 C27 C28 . . 109.0(5) ?
C30 C27 P3 . . 111.3(4) ?
C29 C27 P3 . . 113.7(4) ?
C28 C27 P3 . . 106.3(4) ?
C32 C31 N2 . . 122.2(5) ?
C31 C32 P4 . . 115.0(4) ?
C34 C33 C36 . . 110.2(5) ?
C34 C33 C35 . . 107.7(5) ?
C36 C33 C35 . . 108.2(5) ?
C34 C33 P4 . . 113.1(5) ?
C36 C33 P4 . . 111.8(4) ?
C35 C33 P4 . . 105.6(4) ?
C39 C37 C40 . . 109.8(5) ?
C39 C37 C38 . . 109.3(5) ?
C40 C37 C38 . . 108.8(5) ?
C39 C37 P4 . . 111.3(4) ?
C40 C37 P4 . . 113.3(4) ?
C38 C37 P4 . . 104.2(4) ?
N1 Ir1 N3 . . 172.80(19) ?
N1 Ir1 P2 . . 81.37(14) ?
N3 Ir1 P2 . . 97.60(12) ?
N1 Ir1 P1 . . 81.98(14) ?
N3 Ir1 P1 . . 99.79(13) ?
P2 Ir1 P1 . . 161.91(5) ?
N4 Ir2 N2 . . 173.34(18) ?
N4 Ir2 P3 . . 98.79(13) ?
N2 Ir2 P3 . . 80.58(13) ?
N4 Ir2 P4 . . 100.66(13) ?
N2 Ir2 P4 . . 80.81(13) ?
P3 Ir2 P4 . . 159.57(5) ?
C11 N1 C1 . . 116.1(5) ?
C11 N1 Ir1 . . 122.0(4) ?
C1 N1 Ir1 . . 121.8(4) ?
C21 N2 C31 . . 117.2(5) ?
C21 N2 Ir2 . . 121.3(4) ?
C31 N2 Ir2 . . 121.3(4) ?
N4 N3 Ir1 . . 175.3(4) ?
N3 N4 Ir2 . . 174.6(4) ?
C2 P1 C7 . . 103.8(3) ?
C2 P1 C3 . . 103.7(3) ?
C7 P1 C3 . . 112.5(3) ?
C2 P1 Ir1 . . 99.2(2) ?
C7 P1 Ir1 . . 118.54(19) ?
C3 P1 Ir1 . . 115.88(18) ?
C12 P2 C17 . . 105.1(3) ?
C12 P2 C13 . . 103.4(3) ?
C17 P2 C13 . . 113.4(3) ?
C12 P2 Ir1 . . 100.2(2) ?
C17 P2 Ir1 . . 119.2(2) ?
C13 P2 Ir1 . . 112.8(2) ?
C22 P3 C27 . . 106.0(3) ?
C22 P3 C23 . . 103.3(3) ?
C27 P3 C23 . . 111.8(3) ?
C22 P3 Ir2 . . 100.67(19) ?
C27 P3 Ir2 . . 120.36(19) ?
C23 P3 Ir2 . . 112.3(2) ?
C32 P4 C37 . . 104.9(3) ?
C32 P4 C33 . . 102.9(3) ?
C37 P4 C33 . . 112.1(3) ?
C32 P4 Ir2 . . 100.46(19) ?
C37 P4 Ir2 . . 117.70(19) ?
C33 P4 Ir2 . . 116.1(2) ?
F1 P5 F5 . . 93.0(5) ?
F1 P5 F3 . . 90.3(3) ?
F5 P5 F3 . . 90.3(3) ?
F1 P5 F2 . . 175.6(5) ?
F5 P5 F2 . . 91.4(3) ?
F3 P5 F2 . . 90.1(3) ?
F1 P5 F6 . . 87.9(5) ?
F5 P5 F6 . . 178.6(4) ?
F3 P5 F6 . . 90.8(3) ?
F2 P5 F6 . . 87.7(4) ?
F1 P5 F4 . . 90.7(3) ?
F5 P5 F4 . . 89.8(3) ?
F3 P5 F4 . . 179.0(3) ?
F2 P5 F4 . . 88.9(3) ?
F6 P5 F4 . . 89.1(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 P1 . . . . 2.1(8) ?
N1 C11 C12 P2 . . . . 5.2(8) ?
N2 C21 C22 P3 . . . . 4.1(7) ?
N2 C31 C32 P4 . . . . -0.8(8) ?
C12 C11 N1 C1 . . . . -177.0(6) ?
C12 C11 N1 Ir1 . . . . 5.7(8) ?
C2 C1 N1 C11 . . . . -178.4(6) ?
C2 C1 N1 Ir1 . . . . -1.2(8) ?
C22 C21 N2 C31 . . . . -179.1(5) ?
C22 C21 N2 Ir2 . . . . 5.3(7) ?
C32 C31 N2 C21 . . . . -178.8(5) ?
C32 C31 N2 Ir2 . . . . -3.2(8) ?
C1 C2 P1 C7 . . . . 120.8(5) ?
C1 C2 P1 C3 . . . . -121.5(5) ?
C1 C2 P1 Ir1 . . . . -1.8(5) ?
C9 C7 P1 C2 . . . . 57.8(5) ?
C8 C7 P1 C2 . . . . -177.5(4) ?
C10 C7 P1 C2 . . . . -60.4(4) ?
C9 C7 P1 C3 . . . . -53.7(5) ?
C8 C7 P1 C3 . . . . 71.0(5) ?
C10 C7 P1 C3 . . . . -171.9(4) ?
C9 C7 P1 Ir1 . . . . 166.6(4) ?
C8 C7 P1 Ir1 . . . . -68.7(5) ?
C10 C7 P1 Ir1 . . . . 48.4(4) ?
C5 C3 P1 C2 . . . . -159.7(4) ?
C4 C3 P1 C2 . . . . 80.7(4) ?
C6 C3 P1 C2 . . . . -36.6(5) ?
C5 C3 P1 C7 . . . . -48.1(5) ?
C4 C3 P1 C7 . . . . -167.8(4) ?
C6 C3 P1 C7 . . . . 75.0(5) ?
C5 C3 P1 Ir1 . . . . 92.7(4) ?
C4 C3 P1 Ir1 . . . . -26.9(4) ?
C6 C3 P1 Ir1 . . . . -144.2(4) ?
C11 C12 P2 C17 . . . . -135.0(5) ?
C11 C12 P2 C13 . . . . 105.8(5) ?
C11 C12 P2 Ir1 . . . . -10.8(5) ?
C19 C17 P2 C12 . . . . -48.0(6) ?
C20 C17 P2 C12 . . . . -173.8(5) ?
C18 C17 P2 C12 . . . . 68.2(5) ?
C19 C17 P2 C13 . . . . 64.2(6) ?
C20 C17 P2 C13 . . . . -61.5(5) ?
C18 C17 P2 C13 . . . . -179.5(4) ?
C19 C17 P2 Ir1 . . . . -159.2(5) ?
C20 C17 P2 Ir1 . . . . 75.1(5) ?
C18 C17 P2 Ir1 . . . . -42.9(5) ?
C16 C13 P2 C12 . . . . -168.9(4) ?
C15 C13 P2 C12 . . . . -51.8(5) ?
C14 C13 P2 C12 . . . . 68.5(5) ?
C16 C13 P2 C17 . . . . 77.8(5) ?
C15 C13 P2 C17 . . . . -165.1(4) ?
C14 C13 P2 C17 . . . . -44.8(6) ?
C16 C13 P2 Ir1 . . . . -61.6(5) ?
C15 C13 P2 Ir1 . . . . 55.5(5) ?
C14 C13 P2 Ir1 . . . . 175.8(4) ?
C21 C22 P3 C27 . . . . -135.4(4) ?
C21 C22 P3 C23 . . . . 106.8(5) ?
C21 C22 P3 Ir2 . . . . -9.4(5) ?
C30 C27 P3 C22 . . . . 171.8(4) ?
C29 C27 P3 C22 . . . . -65.4(5) ?
C28 C27 P3 C22 . . . . 54.4(4) ?
C30 C27 P3 C23 . . . . -76.4(5) ?
C29 C27 P3 C23 . . . . 46.4(5) ?
C28 C27 P3 C23 . . . . 166.3(4) ?
C30 C27 P3 Ir2 . . . . 58.8(4) ?
C29 C27 P3 Ir2 . . . . -178.4(3) ?
C28 C27 P3 Ir2 . . . . -58.6(4) ?
C25 C23 P3 C22 . . . . 42.2(5) ?
C26 C23 P3 C22 . . . . 166.5(5) ?
C24 C23 P3 C22 . . . . -76.2(5) ?
C25 C23 P3 C27 . . . . -71.4(5) ?
C26 C23 P3 C27 . . . . 53.0(5) ?
C24 C23 P3 C27 . . . . 170.2(4) ?
C25 C23 P3 Ir2 . . . . 149.8(4) ?
C26 C23 P3 Ir2 . . . . -85.9(5) ?
C24 C23 P3 Ir2 . . . . 31.4(4) ?
C31 C32 P4 C37 . . . . 126.0(5) ?
C31 C32 P4 C33 . . . . -116.7(5) ?
C31 C32 P4 Ir2 . . . . 3.4(5) ?
C39 C37 P4 C32 . . . . -178.7(4) ?
C40 C37 P4 C32 . . . . 57.0(5) ?
C38 C37 P4 C32 . . . . -61.0(4) ?
C39 C37 P4 C33 . . . . 70.4(5) ?
C40 C37 P4 C33 . . . . -53.9(5) ?
C38 C37 P4 C33 . . . . -171.9(4) ?
C39 C37 P4 Ir2 . . . . -68.1(4) ?
C40 C37 P4 Ir2 . . . . 167.6(4) ?
C38 C37 P4 Ir2 . . . . 49.6(4) ?
C34 C33 P4 C32 . . . . -36.2(6) ?
C36 C33 P4 C32 . . . . -161.3(5) ?
C35 C33 P4 C32 . . . . 81.2(4) ?
C34 C33 P4 C37 . . . . 75.9(5) ?
C36 C33 P4 C37 . . . . -49.1(5) ?
C35 C33 P4 C37 . . . . -166.6(4) ?
C34 C33 P4 Ir2 . . . . -144.9(4) ?
C36 C33 P4 Ir2 . . . . 90.1(5) ?
C35 C33 P4 Ir2 . . . . -27.4(4) ?



####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1437699'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            JA-MA-130
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H104 F12 Ir2 N4 O3 P4 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1813.17

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.7367(8)
_cell_length_b                   15.1562(7)
_cell_length_c                   15.2970(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.649(2)
_cell_angle_gamma                90
_cell_volume                     3342.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1524
_cell_measurement_theta_min      6.2440
_cell_measurement_theta_max      34.9576
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784

_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            55887
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             8353
_reflns_number_gt                7251
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0600
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.226
_refine_ls_number_reflns         8353
_refine_ls_number_parameters     393
_refine_ls_number_restraints     90
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.5346P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.671
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Sb Sb -0.5866 1.5461 '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'
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'

_computing_data_collection       'Bruker Instrument Service v4.2.3'
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3526(3) 0.8583(3) 0.4228(3) 0.0255(8) Uani d . . . 1 . .
H H1 0.4136 0.8746 0.4311 0.031 Uiso calc U . R 1 . .
C C2 0.3118(3) 0.8998(2) 0.4730(3) 0.0227(8) Uani d . . . 1 . .
H H2 0.3414 0.9456 0.5173 0.027 Uiso calc U . R 1 . .
C C3 0.2069(3) 0.8039(2) 0.5626(3) 0.0183(7) Uani d . . . 1 . .
C C4 0.2978(3) 0.7518(3) 0.5981(3) 0.0253(8) Uani d . . . 1 . .
H H4A 0.302 0.7189 0.5448 0.038 Uiso calc U . R 1 . .
H H4B 0.2992 0.7104 0.6479 0.038 Uiso calc U . R 1 . .
H H4C 0.3503 0.7926 0.6243 0.038 Uiso calc U . R 1 . .
C C5 0.2075(3) 0.8652(3) 0.6424(3) 0.0263(9) Uani d . . . 1 . .
H H5A 0.2574 0.9087 0.6566 0.039 Uiso calc U . R 1 . .
H H5B 0.2177 0.8304 0.6997 0.039 Uiso calc U . R 1 . .
H H5C 0.1477 0.8958 0.6218 0.039 Uiso calc U . R 1 . .
C C6 0.1267(3) 0.7386(3) 0.5366(3) 0.0235(8) Uani d . . . 1 . .
H H6A 0.0677 0.7706 0.5098 0.035 Uiso calc U . R 1 . .
H H6B 0.1311 0.7066 0.5939 0.035 Uiso calc U . R 1 . .
H H6C 0.1299 0.6966 0.4892 0.035 Uiso calc U . R 1 . .
C C7 0.1269(3) 0.9647(2) 0.4243(3) 0.0226(8) Uani d . . . 1 . .
C C8 0.1288(3) 0.9993(3) 0.3306(3) 0.0292(9) Uani d . . . 1 . .
H H8A 0.1055 0.9536 0.2814 0.044 Uiso calc U . R 1 . .
H H8B 0.1927 1.0146 0.3408 0.044 Uiso calc U . R 1 . .
H H8C 0.0895 1.0519 0.3098 0.044 Uiso calc U . R 1 . .
C C9 0.1665(3) 1.0377(3) 0.4999(3) 0.0324(10) Uani d . . . 1 . .
H H9A 0.2314 1.0488 0.511 0.049 Uiso calc U . R 1 . .
H H9B 0.163 1.0188 0.5596 0.049 Uiso calc U . R 1 . .
H H9C 0.1304 1.0919 0.4772 0.049 Uiso calc U . R 1 . .
C C10 0.0278(3) 0.9419(3) 0.4107(3) 0.0280(9) Uani d . . . 1 . .
H H10A -0.0112 0.9946 0.3902 0.042 Uiso calc U . R 1 . .
H H10B 0.0278 0.9205 0.4711 0.042 Uiso calc U . R 1 . .
H H10C 0.0034 0.8958 0.362 0.042 Uiso calc U . R 1 . .
C C11 0.3593(3) 0.7482(3) 0.3185(3) 0.0276(9) Uani d . . . 1 . .
H H11 0.4211 0.7673 0.3333 0.033 Uiso calc U . R 1 . .
C C12 0.3250(3) 0.6792(3) 0.2586(3) 0.0273(9) Uani d . . . 1 . .
H H12 0.3595 0.6488 0.2292 0.033 Uiso calc U . R 1 . .
C C13 0.2176(3) 0.5406(2) 0.3001(3) 0.0238(8) Uani d . . . 1 . .
C C14 0.2952(3) 0.5491(3) 0.4001(3) 0.0348(10) Uani d . . . 1 . .
H H14A 0.3545 0.5586 0.3948 0.052 Uiso calc U . R 1 . .
H H14B 0.2985 0.4948 0.4362 0.052 Uiso calc U . R 1 . .
H H14C 0.2822 0.5992 0.4333 0.052 Uiso calc U . R 1 . .
C C15 0.1267(3) 0.5228(3) 0.3107(3) 0.0287(9) Uani d . . . 1 . .
H H15A 0.0758 0.5196 0.2474 0.043 Uiso calc U . R 1 . .
H H15B 0.1147 0.5706 0.3474 0.043 Uiso calc U . R 1 . .
H H15C 0.1313 0.4667 0.3442 0.043 Uiso calc U . R 1 . .
C C16 0.2399(4) 0.4639(3) 0.2471(3) 0.0360(11) Uani d . . . 1 . .
H H16A 0.1869 0.4534 0.1865 0.054 Uiso calc U . R 1 . .
H H16B 0.2526 0.4106 0.2864 0.054 Uiso calc U . R 1 . .
H H16C 0.2946 0.4789 0.2345 0.054 Uiso calc U . R 1 . .
C C17 0.1464(3) 0.6442(2) 0.1072(2) 0.0176(7) Uani d . . . 1 . .
C C18 0.2011(3) 0.5965(3) 0.0574(3) 0.0307(10) Uani d . . . 1 . .
H H18A 0.1679 0.6022 -0.012 0.046 Uiso calc U . R 1 . .
H H18B 0.2073 0.5339 0.0749 0.046 Uiso calc U . R 1 . .
H H18C 0.2628 0.6229 0.0774 0.046 Uiso calc U . R 1 . .
C C19 0.0517(3) 0.6009(2) 0.0796(3) 0.0212(8) Uani d . . . 1 . .
H H19A 0.0156 0.6077 0.0109 0.032 Uiso calc U . R 1 . .
H H19B 0.0188 0.6292 0.1146 0.032 Uiso calc U . R 1 . .
H H19C 0.0599 0.538 0.0958 0.032 Uiso calc U . R 1 . .
C C20 0.1345(3) 0.7410(2) 0.0742(3) 0.0216(7) Uani d . . . 1 . .
H H20A 0.1038 0.7433 0.0044 0.032 Uiso calc U . R 1 . .
H H20B 0.1956 0.7691 0.0953 0.032 Uiso calc U . R 1 . .
H H20C 0.0967 0.7721 0.1019 0.032 Uiso calc U . R 1 . .
O O1 0.5317(4) 0.7201(4) 0.5276(4) 0.0898(18) Uani d U . D 1 . .
C C21 0.5869(5) 0.7151(5) 0.4783(5) 0.0653(18) Uani d U . D 1 . .
H H21A 0.5477 0.7165 0.409 0.078 Uiso calc U . R 1 . .
H H21B 0.6209 0.6583 0.4929 0.078 Uiso calc U . R 1 . .
C C22 0.6525(4) 0.7870(4) 0.5024(4) 0.0555(15) Uani d U . D 1 . .
H H22A 0.6438 0.8226 0.4453 0.067 Uiso calc U . R 1 . .
H H22B 0.7169 0.7645 0.5305 0.067 Uiso calc U . R 1 . .
C C23 0.6314(4) 0.8413(4) 0.5749(4) 0.0442(12) Uani d U . D 1 . .
H H23A 0.6892 0.8598 0.6285 0.053 Uiso calc U . R 1 . .
H H23B 0.5945 0.8943 0.5449 0.053 Uiso calc U . R 1 . .
C C24 0.5765(5) 0.7787(4) 0.6083(4) 0.0639(19) Uani d U . D 1 . .
H H24A 0.6177 0.7454 0.6652 0.077 Uiso calc U . R 1 . .
H H24B 0.5298 0.8109 0.6243 0.077 Uiso calc U . R 1 . .
O O2 0.496(3) 0.5486(4) 0.2371(11) 0.040(3) Uani d U P D 0.5 A -1
C C25 0.4679(8) 0.4726(8) 0.1786(7) 0.040(2) Uani d U P D 0.5 A -1
H H25A 0.4951 0.4736 0.1303 0.048 Uiso calc U P R 0.5 A -1
H H25B 0.3995 0.4715 0.1447 0.048 Uiso calc U P R 0.5 A -1
C C26 0.500(4) 0.3943(5) 0.2386(14) 0.041(3) Uani d U P D 0.5 A -1
H H26A 0.5595 0.3729 0.2398 0.049 Uiso calc U P R 0.5 A -1
H H26B 0.4533 0.3462 0.2158 0.049 Uiso calc U P R 0.5 A -1
C C27 0.5101(11) 0.4268(7) 0.3360(8) 0.057(3) Uani d U P D 0.5 A -1
H H27A 0.4526 0.4164 0.3461 0.068 Uiso calc U P R 0.5 A -1
H H27B 0.5623 0.3966 0.3871 0.068 Uiso calc U P R 0.5 A -1
C C28 0.5289(7) 0.5234(7) 0.3349(8) 0.039(2) Uani d U P D 0.5 A -1
H H28A 0.496 0.5567 0.3675 0.047 Uiso calc U P R 0.5 A -1
H H28B 0.5962 0.5353 0.3678 0.047 Uiso calc U P R 0.5 A -1
F F1 0.5 0.8496(3) 0.25 0.0639(15) Uani d T P S 1 . .
F F2 0.4892(2) 0.9722(2) 0.1242(2) 0.0568(9) Uani d . . . 1 . .
F F3 0.5 1.0938(3) 0.25 0.098(3) Uani d T P S 1 . .
F F4 0.3724(2) 0.9707(3) 0.2086(3) 0.0845(14) Uani d . . . 1 . .
F F5 0.00627(19) 0.64247(14) 0.66556(17) 0.0289(5) Uani d . . . 1 . .
F F6 0.12927(18) 0.72854(17) 0.81184(19) 0.0348(6) Uani d . . . 1 . .
F F7 0.00601(18) 0.81713(14) 0.66601(17) 0.0280(5) Uani d . . . 1 . .
P P1 0.19676(6) 0.86188(6) 0.44990(6) 0.01477(17) Uani d . . . 1 . .
P P2 0.20810(6) 0.65013(6) 0.23949(6) 0.01521(17) Uani d . . . 1 . .
Sb Sb1 0.5 0.97175(3) 0.25 0.02746(9) Uani d T P S 1 . .
Sb Sb2 0 0.72961(2) 0.75 0.01779(7) Uani d T P S 1 . .
Ir Ir1 0.17433(2) 0.76236(2) 0.32485(2) 0.01148(4) Uani d . . . 1 . .
N N1 0.3066(2) 0.7915(2) 0.3586(2) 0.0203(6) Uani d . . . 1 . .
N N2 0.0393(2) 0.75107(17) 0.2698(2) 0.0123(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.339(6) ?
C1 N1 . 1.394(5) ?
C2 P1 . 1.795(4) ?
C3 C6 . 1.526(5) ?
C3 C4 . 1.530(5) ?
C3 C5 . 1.531(5) ?
C3 P1 . 1.884(4) ?
C7 C10 . 1.528(6) ?
C7 C8 . 1.539(6) ?
C7 C9 . 1.540(5) ?
C7 P1 . 1.855(4) ?
C11 C12 . 1.353(6) ?
C11 N1 . 1.380(5) ?
C12 P2 . 1.798(4) ?
C13 C15 . 1.526(6) ?
C13 C14 . 1.533(6) ?
C13 C16 . 1.537(5) ?
C13 P2 . 1.877(4) ?
C17 C19 . 1.525(5) ?
C17 C20 . 1.538(5) ?
C17 C18 . 1.539(5) ?
C17 P2 . 1.863(4) ?
O1 C21 . 1.361(7) ?
O1 C24 . 1.453(7) ?
C21 C22 . 1.444(9) ?
C22 C23 . 1.521(8) ?
C23 C24 . 1.504(7) ?
O2 C25 . 1.416(13) ?
O2 C28 . 1.425(15) ?
C25 C26 . 1.460(16) ?
C26 C27 . 1.514(17) ?
C27 C28 . 1.494(13) ?
F1 Sb1 . 1.851(4) ?
F2 Sb1 . 1.863(3) ?
F3 Sb1 . 1.849(5) ?
F4 Sb1 . 1.848(3) ?
F5 Sb2 . 1.877(2) ?
F6 Sb2 . 1.868(3) ?
F7 Sb2 . 1.875(2) ?
P1 Ir1 . 2.3489(9) ?
P2 Ir1 . 2.3319(9) ?
Sb1 F4 2_655 1.848(3) ?
Sb1 F2 2_655 1.863(3) ?
Sb2 F6 2_556 1.868(3) ?
Sb2 F7 2_556 1.875(2) ?
Sb2 F5 2_556 1.877(2) ?
Ir1 N2 . 1.954(3) ?
Ir1 N1 . 1.983(3) ?
N2 N2 2 1.138(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 120.9(4) ?
C1 C2 P1 . . 114.4(3) ?
C6 C3 C4 . . 108.3(3) ?
C6 C3 C5 . . 110.0(3) ?
C4 C3 C5 . . 109.0(3) ?
C6 C3 P1 . . 107.8(2) ?
C4 C3 P1 . . 106.9(3) ?
C5 C3 P1 . . 114.7(3) ?
C10 C7 C8 . . 110.5(3) ?
C10 C7 C9 . . 110.4(3) ?
C8 C7 C9 . . 107.5(3) ?
C10 C7 P1 . . 108.9(3) ?
C8 C7 P1 . . 104.6(3) ?
C9 C7 P1 . . 114.7(3) ?
C12 C11 N1 . . 121.5(4) ?
C11 C12 P2 . . 113.8(3) ?
C15 C13 C14 . . 108.3(4) ?
C15 C13 C16 . . 110.2(4) ?
C14 C13 C16 . . 109.3(3) ?
C15 C13 P2 . . 108.5(3) ?
C14 C13 P2 . . 107.0(3) ?
C16 C13 P2 . . 113.4(3) ?
C19 C17 C20 . . 110.0(3) ?
C19 C17 C18 . . 109.9(3) ?
C20 C17 C18 . . 107.7(3) ?
C19 C17 P2 . . 110.3(2) ?
C20 C17 P2 . . 104.6(2) ?
C18 C17 P2 . . 114.2(3) ?
C21 O1 C24 . . 107.8(5) ?
O1 C21 C22 . . 111.4(5) ?
C21 C22 C23 . . 104.6(4) ?
C24 C23 C22 . . 103.3(5) ?
O1 C24 C23 . . 104.2(4) ?
C25 O2 C28 . . 109.6(9) ?
O2 C25 C26 . . 108.8(11) ?
C25 C26 C27 . . 103.3(12) ?
C28 C27 C26 . . 104.6(10) ?
O2 C28 C27 . . 106.5(9) ?
C2 P1 C7 . . 103.75(18) ?
C2 P1 C3 . . 105.08(17) ?
C7 P1 C3 . . 114.23(18) ?
C2 P1 Ir1 . . 100.17(14) ?
C7 P1 Ir1 . . 118.99(12) ?
C3 P1 Ir1 . . 112.08(11) ?
C12 P2 C17 . . 103.97(18) ?
C12 P2 C13 . . 105.3(2) ?
C17 P2 C13 . . 113.39(17) ?
C12 P2 Ir1 . . 100.30(14) ?
C17 P2 Ir1 . . 120.49(12) ?
C13 P2 Ir1 . . 111.04(12) ?
F4 Sb1 F4 . 2_655 179.0(3) ?
F4 Sb1 F3 . . 90.50(15) ?
F4 Sb1 F3 2_655 . 90.49(15) ?
F4 Sb1 F1 . . 89.50(15) ?
F4 Sb1 F1 2_655 . 89.51(15) ?
F3 Sb1 F1 . . 180.0 ?
F4 Sb1 F2 . 2_655 89.48(17) ?
F4 Sb1 F2 2_655 2_655 90.52(17) ?
F3 Sb1 F2 . 2_655 89.79(11) ?
F1 Sb1 F2 . 2_655 90.21(11) ?
F4 Sb1 F2 . . 90.53(17) ?
F4 Sb1 F2 2_655 . 89.48(17) ?
F3 Sb1 F2 . . 89.79(11) ?
F1 Sb1 F2 . . 90.21(11) ?
F2 Sb1 F2 2_655 . 179.6(2) ?
F6 Sb2 F6 . 2_556 179.01(16) ?
F6 Sb2 F7 . 2_556 90.18(11) ?
F6 Sb2 F7 2_556 2_556 90.52(12) ?
F6 Sb2 F7 . . 90.52(12) ?
F6 Sb2 F7 2_556 . 90.18(11) ?
F7 Sb2 F7 2_556 . 89.96(14) ?
F6 Sb2 F5 . 2_556 89.58(12) ?
F6 Sb2 F5 2_556 2_556 89.73(12) ?
F7 Sb2 F5 2_556 2_556 89.73(10) ?
F7 Sb2 F5 . 2_556 179.67(11) ?
F6 Sb2 F5 . . 89.73(12) ?
F6 Sb2 F5 2_556 . 89.58(12) ?
F7 Sb2 F5 2_556 . 179.67(11) ?
F7 Sb2 F5 . . 89.73(10) ?
F5 Sb2 F5 2_556 . 90.59(14) ?
N2 Ir1 N1 . . 168.04(12) ?
N2 Ir1 P2 . . 98.49(8) ?
N1 Ir1 P2 . . 81.79(10) ?
N2 Ir1 P1 . . 100.90(8) ?
N1 Ir1 P1 . . 81.12(10) ?
P2 Ir1 P1 . . 158.58(3) ?
C11 N1 C1 . . 115.1(3) ?
C11 N1 Ir1 . . 122.2(3) ?
C1 N1 Ir1 . . 122.6(3) ?
N2 N2 Ir1 2 . 172.2(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 P1 . . . . 0.0(5) ?
N1 C11 C12 P2 . . . . -1.0(5) ?
C24 O1 C21 C22 . . . . -17.8(9) ?
O1 C21 C22 C23 . . . . -0.7(8) ?
C21 C22 C23 C24 . . . . 17.9(7) ?
C21 O1 C24 C23 . . . . 28.7(8) ?
C22 C23 C24 O1 . . . . -27.9(7) ?
C28 O2 C25 C26 . . . . -11.(4) ?
O2 C25 C26 C27 . . . . 24.(4) ?
C25 C26 C27 C28 . . . . -27.(3) ?
C25 O2 C28 C27 . . . . -6.(4) ?
C26 C27 C28 O2 . . . . 21.(3) ?
C1 C2 P1 C7 . . . . -128.8(3) ?
C1 C2 P1 C3 . . . . 110.9(3) ?
C1 C2 P1 Ir1 . . . . -5.4(3) ?
C10 C7 P1 C2 . . . . -175.7(3) ?
C8 C7 P1 C2 . . . . 66.1(3) ?
C9 C7 P1 C2 . . . . -51.4(4) ?
C10 C7 P1 C3 . . . . -61.9(3) ?
C8 C7 P1 C3 . . . . 179.9(2) ?
C9 C7 P1 C3 . . . . 62.4(4) ?
C10 C7 P1 Ir1 . . . . 74.2(3) ?
C8 C7 P1 Ir1 . . . . -44.0(3) ?
C9 C7 P1 Ir1 . . . . -161.5(3) ?
C6 C3 P1 C2 . . . . -156.5(3) ?
C4 C3 P1 C2 . . . . -40.3(3) ?
C5 C3 P1 C2 . . . . 80.6(3) ?
C6 C3 P1 C7 . . . . 90.4(3) ?
C4 C3 P1 C7 . . . . -153.3(3) ?
C5 C3 P1 C7 . . . . -32.4(3) ?
C6 C3 P1 Ir1 . . . . -48.7(3) ?
C4 C3 P1 Ir1 . . . . 67.6(3) ?
C5 C3 P1 Ir1 . . . . -171.5(2) ?
C11 C12 P2 C17 . . . . 129.9(3) ?
C11 C12 P2 C13 . . . . -110.7(3) ?
C11 C12 P2 Ir1 . . . . 4.7(3) ?
C19 C17 P2 C12 . . . . 167.7(3) ?
C20 C17 P2 C12 . . . . -74.0(3) ?
C18 C17 P2 C12 . . . . 43.5(3) ?
C19 C17 P2 C13 . . . . 54.0(3) ?
C20 C17 P2 C13 . . . . 172.2(2) ?
C18 C17 P2 C13 . . . . -70.3(3) ?
C19 C17 P2 Ir1 . . . . -81.1(3) ?
C20 C17 P2 Ir1 . . . . 37.1(3) ?
C18 C17 P2 Ir1 . . . . 154.6(2) ?
C15 C13 P2 C12 . . . . 165.0(3) ?
C14 C13 P2 C12 . . . . 48.3(3) ?
C16 C13 P2 C12 . . . . -72.2(4) ?
C15 C13 P2 C17 . . . . -82.0(3) ?
C14 C13 P2 C17 . . . . 161.3(3) ?
C16 C13 P2 C17 . . . . 40.8(4) ?
C15 C13 P2 Ir1 . . . . 57.3(3) ?
C14 C13 P2 Ir1 . . . . -59.3(3) ?
C16 C13 P2 Ir1 . . . . -179.9(3) ?
C12 C11 N1 C1 . . . . 176.8(4) ?
C12 C11 N1 Ir1 . . . . -4.6(5) ?
C2 C1 N1 C11 . . . . -173.9(4) ?
C2 C1 N1 Ir1 . . . . 7.5(5) ?



