# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_VPX87_LPR343
_database_code_depnum_ccdc_archive 'CCDC 1507889'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C46 H53 Ir N5 S), 2 (B F4), 3 (C H2 Cl2)'
_chemical_formula_sum            'C95 H112 B2 Cl6 F8 Ir2 N10 S2'
_chemical_formula_weight         2228.78

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   21.1207(14)
_cell_length_b                   11.2623(8)
_cell_length_c                   22.7007(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.3290(10)
_cell_angle_gamma                90
_cell_volume                     4920.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.219
_cell_measurement_theta_max      27.637

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             2244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.972
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_T_max  0.6120
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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 APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            55195
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         28.570
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11624
_reflns_number_gt                9457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.
 
 The structure was solved by the Patterson method and anisotropic refinement
 was applied to all non hydrogen atoms. MOst hydrogen atoms were included
 in calculated positions and refined with a riding model. The Ir-H hydrogen
 atoms, namely H1 and H2, were found in the FOurier diffrence map and were
 refined using the dfix restraint.

 The disordered tetrafluorborate anions found in the asymmetric unit
 were included in the model using two sets of atomic
 coordinates with complementary occupancy factors. EADP 
 and SADI restraints were used and anisotropic refinement
 was applied.

 A disordered CH2Cl2 molecules was found in the asymmetric unit and 
 was included in the model using two sets of atomic coordinates with 
 complementary occupancy factors. EADP and SADI restraints were used and
 anisotropic refinement was applied.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+20.2845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11624
_refine_ls_number_parameters     591
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1A B 0.3291(6) 0.7381(9) 0.9360(6) 0.056(2) Uani 0.583(7) 1 d D . P A 1
F1A F 0.3533(5) 0.7465(7) 1.0013(4) 0.0851(18) Uani 0.583(7) 1 d D . P A 1
F2A F 0.3210(5) 0.6218(6) 0.9213(4) 0.0851(18) Uani 0.583(7) 1 d D . P A 1
F3A F 0.2685(4) 0.7998(6) 0.9122(4) 0.0851(18) Uani 0.583(7) 1 d D . P A 1
F4A F 0.3707(4) 0.7880(6) 0.9120(4) 0.0851(18) Uani 0.583(7) 1 d D . P A 1
B1B B 0.3180(7) 0.7289(11) 0.9286(7) 0.056(2) Uani 0.417(7) 1 d D . P A 2
F1B F 0.3214(5) 0.7359(9) 0.9921(5) 0.064(2) Uani 0.417(7) 1 d D . P A 2
F2B F 0.2654(5) 0.6489(7) 0.8914(5) 0.064(2) Uani 0.417(7) 1 d D . P A 2
F3B F 0.3028(5) 0.8415(7) 0.8994(5) 0.064(2) Uani 0.417(7) 1 d D . P A 2
F4B F 0.3785(5) 0.6886(7) 0.9243(5) 0.064(2) Uani 0.417(7) 1 d D . P A 2
C1SA C 0.1590(9) 0.6570(11) 0.2590(8) 0.114(5) Uiso 0.672(6) 1 d D . P B 3
H1S1 H 0.1490 0.6279 0.2149 0.137 Uiso 0.672(6) 1 calc R U P B 3
H1S2 H 0.2083 0.6815 0.2807 0.137 Uiso 0.672(6) 1 calc R U P B 3
Cl1A Cl 0.0955(4) 0.7847(6) 0.2583(3) 0.164(3) Uiso 0.672(6) 1 d D . P B 3
Cl2A Cl 0.1356(3) 0.5450(6) 0.3075(3) 0.162(3) Uiso 0.672(6) 1 d D . P B 3
C1SB C 0.0601(15) 0.7338(19) 0.2928(13) 0.095(9) Uiso 0.328(6) 1 d D . P B 2
H1S3 H 0.0223 0.6748 0.2832 0.114 Uiso 0.328(6) 1 calc R U P B 2
H1S4 H 0.0928 0.7282 0.3389 0.114 Uiso 0.328(6) 1 calc R U P B 2
Cl1B Cl 0.0256(6) 0.8884(10) 0.2696(5) 0.139(4) Uiso 0.328(6) 1 d D . P B 2
Cl2B Cl 0.1066(9) 0.7181(16) 0.2358(8) 0.210(7) Uiso 0.328(6) 1 d D . P B 2
Cl4 Cl 0.4721(3) 0.9626(9) 0.0731(3) 0.149(4) Uani 0.5 1 d . . P . .
C2S C 0.4618(10) 0.9200(17) -0.0029(9) 0.087(5) Uani 0.5 1 d . . P . .
H2S1 H 0.4135 0.9367 -0.0339 0.105 Uiso 0.5 1 calc R U P . .
H2S2 H 0.4696 0.8334 -0.0032 0.105 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.4794(3) 1.0042(5) 0.0285(3) 0.1066(18) Uani 0.5 1 d . . P . .
C1 C 0.2670(2) 0.1801(4) 0.0573(2) 0.0203(8) Uani 1 1 d . . . . .
C3 C 0.2599(2) 0.0351(4) -0.0157(2) 0.0264(9) Uani 1 1 d . . . . .
H3 H 0.2530 -0.0021 -0.0555 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2810(2) -0.0180(4) 0.0420(2) 0.0267(9) Uani 1 1 d . . . . .
H4 H 0.2920 -0.0997 0.0510 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2847(2) 0.0355(3) 0.1480(2) 0.0231(9) Uani 1 1 d . . . . .
C7 C 0.2214(2) 0.0015(4) 0.1491(2) 0.0275(9) Uani 1 1 d . . . . .
C8 C 0.2220(3) -0.0362(4) 0.2080(3) 0.0365(12) Uani 1 1 d . . . . .
H8 H 0.1798 -0.0599 0.2101 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2828(3) -0.0395(4) 0.2630(3) 0.0384(13) Uani 1 1 d . . . . .
H9 H 0.2821 -0.0632 0.3029 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3450(3) -0.0086(4) 0.2605(2) 0.0349(11) Uani 1 1 d . . . . .
H10 H 0.3867 -0.0120 0.2988 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3477(3) 0.0274(4) 0.2031(2) 0.0285(10) Uani 1 1 d . . . . .
C12 C 0.1545(2) -0.0059(5) 0.0882(2) 0.0334(11) Uani 1 1 d . . . . .
H12 H 0.1622 0.0364 0.0530 0.040 Uiso 1 1 calc R U . . .
C13 C 0.0923(3) 0.0513(6) 0.0944(3) 0.0520(16) Uani 1 1 d . . . . .
H13A H 0.0817 0.0082 0.1268 0.078 Uiso 1 1 calc R U . . .
H13B H 0.0520 0.0483 0.0526 0.078 Uiso 1 1 calc R U . . .
H13C H 0.1031 0.1342 0.1079 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1388(3) -0.1372(5) 0.0680(3) 0.0473(14) Uani 1 1 d . . . . .
H14A H 0.1284 -0.1799 0.1005 0.071 Uiso 1 1 calc R U . . .
H14B H 0.1794 -0.1732 0.0645 0.071 Uiso 1 1 calc R U . . .
H14C H 0.0987 -0.1419 0.0261 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4176(2) 0.0458(4) 0.2005(3) 0.0335(11) Uani 1 1 d . . . . .
H15 H 0.4091 0.0760 0.1565 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4557(3) -0.0740(5) 0.2103(4) 0.0582(18) Uani 1 1 d . . . . .
H16A H 0.4681 -0.1020 0.2545 0.087 Uiso 1 1 calc R U . . .
H16B H 0.4979 -0.0640 0.2029 0.087 Uiso 1 1 calc R U . . .
H16C H 0.4252 -0.1323 0.1796 0.087 Uiso 1 1 calc R U . . .
C17 C 0.4632(3) 0.1360(5) 0.2501(3) 0.0471(15) Uani 1 1 d . . . . .
H17A H 0.4380 0.2112 0.2444 0.071 Uiso 1 1 calc R U . . .
H17B H 0.5059 0.1490 0.2440 0.071 Uiso 1 1 calc R U . . .
H17C H 0.4749 0.1056 0.2938 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2181(2) 0.2328(4) -0.0622(2) 0.0252(9) Uani 1 1 d . . . . .
C19 C 0.1466(2) 0.2569(4) -0.0846(2) 0.0285(10) Uani 1 1 d . . . . .
C20 C 0.1168(3) 0.3274(5) -0.1398(2) 0.0361(11) Uani 1 1 d . . . . .
H20 H 0.0690 0.3474 -0.1555 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1552(3) 0.3687(5) -0.1722(2) 0.0394(12) Uani 1 1 d . . . . .
H21 H 0.1337 0.4168 -0.2096 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2249(3) 0.3401(4) -0.1503(2) 0.0350(11) Uani 1 1 d . . . . .
H22 H 0.2507 0.3681 -0.1732 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2579(3) 0.2709(4) -0.0951(2) 0.0288(10) Uani 1 1 d . . . . .
C24 C 0.1023(2) 0.2029(5) -0.0533(3) 0.0338(11) Uani 1 1 d . . . . .
H24 H 0.1305 0.2006 -0.0055 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0830(3) 0.0747(5) -0.0773(3) 0.0434(13) Uani 1 1 d . . . . .
H25A H 0.0559 0.0750 -0.1243 0.065 Uiso 1 1 calc R U . . .
H25B H 0.0553 0.0393 -0.0562 0.065 Uiso 1 1 calc R U . . .
H25C H 0.1255 0.0282 -0.0668 0.065 Uiso 1 1 calc R U . . .
C26 C 0.0353(3) 0.2724(5) -0.0663(3) 0.0428(13) Uani 1 1 d . . . . .
H26A H 0.0463 0.3570 -0.0580 0.064 Uiso 1 1 calc R U . . .
H26B H 0.0144 0.2432 -0.0378 0.064 Uiso 1 1 calc R U . . .
H26C H 0.0026 0.2614 -0.1115 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3323(2) 0.2331(4) -0.0764(2) 0.0286(10) Uani 1 1 d . . . . .
H27 H 0.3509 0.2002 -0.0315 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3786(3) 0.3372(5) -0.0779(3) 0.0385(12) Uani 1 1 d . . . . .
H28A H 0.4271 0.3111 -0.0608 0.058 Uiso 1 1 calc R U . . .
H28B H 0.3740 0.4025 -0.0514 0.058 Uiso 1 1 calc R U . . .
H28C H 0.3641 0.3645 -0.1226 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3358(3) 0.1357(5) -0.1222(3) 0.0386(12) Uani 1 1 d . . . . .
H29A H 0.3146 0.1649 -0.1668 0.058 Uiso 1 1 calc R U . . .
H29B H 0.3105 0.0654 -0.1182 0.058 Uiso 1 1 calc R U . . .
H29C H 0.3844 0.1148 -0.1109 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2047(2) 0.3266(4) 0.1312(2) 0.0256(9) Uani 1 1 d . . . . .
C31 C 0.1981(3) 0.2805(4) 0.1868(2) 0.0315(10) Uani 1 1 d . . . . .
H31 H 0.2313 0.2290 0.2170 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1390(3) 0.3177(5) 0.1922(3) 0.0467(14) Uani 1 1 d . . . . .
H32 H 0.1270 0.2953 0.2266 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1494(2) 0.4001(4) 0.0966(2) 0.0310(10) Uani 1 1 d . . . . .
C35 C 0.1494(2) 0.4695(4) 0.0434(2) 0.0313(10) Uani 1 1 d . . . . .
C37 C 0.2118(3) 0.5108(4) -0.0181(2) 0.0334(11) Uani 1 1 d . . . . .
H37 H 0.2504 0.4950 -0.0283 0.040 Uiso 1 1 calc R U . . .
C38 C 0.1644(3) 0.5974(5) -0.0533(3) 0.0429(14) Uani 1 1 d . . . . .
H38 H 0.1707 0.6406 -0.0864 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1079(3) 0.6192(5) -0.0388(3) 0.0470(14) Uani 1 1 d . . . . .
H39 H 0.0748 0.6780 -0.0621 0.056 Uiso 1 1 calc R U . . .
C40 C 0.0999(3) 0.5557(5) 0.0092(3) 0.0396(12) Uani 1 1 d . . . . .
H40 H 0.0611 0.5700 0.0193 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3469(2) 0.4708(4) 0.2297(2) 0.0264(9) Uani 1 1 d . . . . .
H42 H 0.3600 0.3918 0.2445 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3640(3) 0.5608(4) 0.2751(2) 0.0340(11) Uani 1 1 d . . . . .
H43 H 0.3887 0.5436 0.3198 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3448(3) 0.6753(4) 0.2548(2) 0.0361(11) Uani 1 1 d . . . . .
H44 H 0.3551 0.7385 0.2851 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3099(3) 0.6964(4) 0.1890(3) 0.0389(12) Uani 1 1 d . . . . .
H45 H 0.2970 0.7747 0.1732 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2944(3) 0.6012(4) 0.1470(2) 0.0326(11) Uani 1 1 d . . . . .
H46 H 0.2692 0.6162 0.1021 0.039 Uiso 1 1 calc R U . . .
C48 C 0.4209(2) 0.2907(5) 0.0893(2) 0.0294(10) Uani 1 1 d . . . . .
H48 H 0.4106 0.2110 0.0958 0.035 Uiso 1 1 calc R U . . .
C49 C 0.4844(3) 0.3145(6) 0.0880(2) 0.0414(13) Uani 1 1 d . . . . .
H49 H 0.5170 0.2525 0.0940 0.050 Uiso 1 1 calc R U . . .
C50 C 0.4998(3) 0.4303(6) 0.0776(2) 0.0464(15) Uani 1 1 d . . . . .
H50 H 0.5432 0.4492 0.0766 0.056 Uiso 1 1 calc R U . . .
C51 C 0.4509(3) 0.5170(5) 0.0688(3) 0.0449(14) Uani 1 1 d . . . . .
H51 H 0.4598 0.5968 0.0611 0.054 Uiso 1 1 calc R U . . .
C52 C 0.3883(3) 0.4868(5) 0.0713(2) 0.0380(12) Uani 1 1 d . . . . .
H52 H 0.3550 0.5476 0.0651 0.046 Uiso 1 1 calc R U . . .
N2 N 0.25008(19) 0.1550(3) -0.00677(17) 0.0230(7) Uani 1 1 d . . . . .
N5 N 0.28380(18) 0.0697(3) 0.08618(18) 0.0227(8) Uani 1 1 d . . . . .
N36 N 0.2056(2) 0.4482(3) 0.02982(18) 0.0266(8) Uani 1 1 d . . . . .
N41 N 0.31288(19) 0.4890(3) 0.16573(17) 0.0235(7) Uani 1 1 d . . . . .
N47 N 0.3728(2) 0.3751(3) 0.08198(18) 0.0266(8) Uani 1 1 d . . . . .
S33 S 0.08933(8) 0.40945(16) 0.13011(8) 0.0513(4) Uani 1 1 d . . . . .
Ir1 Ir 0.28361(2) 0.33661(2) 0.10345(2) 0.02035(6) Uani 1 1 d D . . . .
H1 H 0.3362(18) 0.264(3) 0.1645(14) 0.021(12) Uiso 1 1 d 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
B1A F4A 1.335(11) . ?
B1A F2A 1.345(11) . ?
B1A F3A 1.357(11) . ?
B1A F1A 1.358(11) . ?
B1B F4B 1.397(12) . ?
B1B F3B 1.406(13) . ?
B1B F2B 1.409(13) . ?
B1B F1B 1.415(12) . ?
C1SA Cl2A 1.871(13) . ?
C1SA Cl1A 1.962(14) . ?
C1SA H1S1 0.9900 . ?
C1SA H1S2 0.9900 . ?
C1SB Cl1B 1.877(17) . ?
C1SB Cl2B 1.929(17) . ?
C1SB H1S3 0.9900 . ?
C1SB H1S4 0.9900 . ?
Cl4 Cl3 1.181(9) . ?
Cl4 C2S 1.715(19) . ?
C2S Cl3 1.790(19) 3_675 ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
Cl3 C2S 1.790(19) 3_675 ?
Cl3 Cl3 1.836(16) 3_675 ?
C1 N2 1.375(5) . ?
C1 N5 1.382(5) . ?
C1 Ir1 2.007(4) . ?
C3 C4 1.339(6) . ?
C3 N2 1.393(5) . ?
C3 H3 0.9500 . ?
C4 N5 1.392(5) . ?
C4 H4 0.9500 . ?
C6 C7 1.402(6) . ?
C6 C11 1.404(6) . ?
C6 N5 1.447(6) . ?
C7 C8 1.398(7) . ?
C7 C12 1.520(7) . ?
C8 C9 1.373(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(7) . ?
C10 H10 0.9500 . ?
C11 C15 1.514(7) . ?
C12 C13 1.522(7) . ?
C12 C14 1.543(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.528(7) . ?
C15 C16 1.540(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.402(6) . ?
C18 C19 1.406(7) . ?
C18 N2 1.451(6) . ?
C19 C20 1.395(7) . ?
C19 C24 1.516(7) . ?
C20 C21 1.380(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.509(7) . ?
C24 C26 1.534(7) . ?
C24 C25 1.538(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.534(7) . ?
C27 C28 1.537(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.381(6) . ?
C30 C31 1.424(6) . ?
C30 Ir1 2.013(4) . ?
C31 C32 1.369(7) . ?
C31 H31 0.9500 . ?
C32 S33 1.714(6) . ?
C32 H32 0.9500 . ?
C34 C35 1.438(7) . ?
C34 S33 1.731(5) . ?
C35 N36 1.367(6) . ?
C35 C40 1.403(7) . ?
C37 N36 1.347(6) . ?
C37 C38 1.390(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 N41 1.344(6) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(7) . ?
C45 H45 0.9500 . ?
C46 N41 1.339(6) . ?
C46 H46 0.9500 . ?
C48 N47 1.351(6) . ?
C48 C49 1.379(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(7) . ?
C51 H51 0.9500 . ?
C52 N47 1.347(6) . ?
C52 H52 0.9500 . ?
N36 Ir1 2.195(4) . ?
N41 Ir1 2.146(4) . ?
N47 Ir1 2.176(4) . ?
Ir1 H1 1.599(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
F4A B1A F2A 110.4(8) . . ?
F4A B1A F3A 107.1(9) . . ?
F2A B1A F3A 113.4(10) . . ?
F4A B1A F1A 113.6(10) . . ?
F2A B1A F1A 106.9(8) . . ?
F3A B1A F1A 105.5(8) . . ?
F4B B1B F3B 107.4(9) . . ?
F4B B1B F2B 105.6(9) . . ?
F3B B1B F2B 108.9(10) . . ?
F4B B1B F1B 115.1(10) . . ?
F3B B1B F1B 109.6(9) . . ?
F2B B1B F1B 110.0(9) . . ?
Cl2A C1SA Cl1A 98.8(8) . . ?
Cl2A C1SA H1S1 112.0 . . ?
Cl1A C1SA H1S1 112.0 . . ?
Cl2A C1SA H1S2 112.0 . . ?
Cl1A C1SA H1S2 112.0 . . ?
H1S1 C1SA H1S2 109.7 . . ?
Cl1B C1SB Cl2B 98.2(11) . . ?
Cl1B C1SB H1S3 112.1 . . ?
Cl2B C1SB H1S3 112.1 . . ?
Cl1B C1SB H1S4 112.1 . . ?
Cl2B C1SB H1S4 112.1 . . ?
H1S3 C1SB H1S4 109.8 . . ?
Cl3 Cl4 C2S 42.0(7) . . ?
Cl4 C2S Cl3 112.0(12) . 3_675 ?
Cl4 C2S H2S1 109.2 . . ?
Cl3 C2S H2S1 109.2 3_675 . ?
Cl4 C2S H2S2 109.2 . . ?
Cl3 C2S H2S2 109.2 3_675 . ?
H2S1 C2S H2S2 107.9 . . ?
Cl4 Cl3 C2S 145.0(8) . 3_675 ?
Cl4 Cl3 Cl3 148.2(8) . 3_675 ?
C2S Cl3 Cl3 37.0(6) 3_675 3_675 ?
N2 C1 N5 102.8(3) . . ?
N2 C1 Ir1 130.3(3) . . ?
N5 C1 Ir1 125.9(3) . . ?
C4 C3 N2 107.5(4) . . ?
C4 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C3 C4 N5 106.6(4) . . ?
C3 C4 H4 126.7 . . ?
N5 C4 H4 126.7 . . ?
C7 C6 C11 121.8(4) . . ?
C7 C6 N5 117.3(4) . . ?
C11 C6 N5 120.7(4) . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C12 119.6(4) . . ?
C6 C7 C12 122.3(4) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.7(5) . . ?
C10 C11 C15 119.6(4) . . ?
C6 C11 C15 122.5(4) . . ?
C7 C12 C13 114.0(4) . . ?
C7 C12 C14 109.1(4) . . ?
C13 C12 C14 110.2(4) . . ?
C7 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 113.0(5) . . ?
C11 C15 C16 109.5(4) . . ?
C17 C15 C16 110.1(4) . . ?
C11 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.5(4) . . ?
C23 C18 N2 118.6(4) . . ?
C19 C18 N2 118.5(4) . . ?
C20 C19 C18 117.0(4) . . ?
C20 C19 C24 120.8(4) . . ?
C18 C19 C24 122.0(4) . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 117.5(5) . . ?
C22 C23 C27 119.2(4) . . ?
C18 C23 C27 123.2(4) . . ?
C19 C24 C26 113.8(4) . . ?
C19 C24 C25 109.6(4) . . ?
C26 C24 C25 108.8(4) . . ?
C19 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C25 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 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 . . ?
C23 C27 C29 110.2(4) . . ?
C23 C27 C28 112.1(4) . . ?
C29 C27 C28 108.7(4) . . ?
C23 C27 H27 108.6 . . ?
C29 C27 H27 108.6 . . ?
C28 C27 H27 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C31 110.7(4) . . ?
C34 C30 Ir1 113.8(3) . . ?
C31 C30 Ir1 133.9(3) . . ?
C32 C31 C30 113.2(5) . . ?
C32 C31 H31 123.4 . . ?
C30 C31 H31 123.4 . . ?
C31 C32 S33 112.5(4) . . ?
C31 C32 H32 123.8 . . ?
S33 C32 H32 123.8 . . ?
C30 C34 C35 120.7(4) . . ?
C30 C34 S33 112.8(4) . . ?
C35 C34 S33 126.1(4) . . ?
N36 C35 C40 121.0(5) . . ?
N36 C35 C34 113.2(4) . . ?
C40 C35 C34 125.7(5) . . ?
N36 C37 C38 123.0(5) . . ?
N36 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C39 C38 C37 118.4(5) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C35 119.5(5) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
N41 C42 C43 123.5(4) . . ?
N41 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
C44 C43 C42 119.2(5) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 118.3(4) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 118.8(4) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
N41 C46 C45 123.8(4) . . ?
N41 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
N47 C48 C49 123.3(5) . . ?
N47 C48 H48 118.3 . . ?
C49 C48 H48 118.3 . . ?
C48 C49 C50 119.0(6) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C51 C50 C49 118.4(5) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C50 C51 C52 119.5(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
N47 C52 C51 122.8(5) . . ?
N47 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C1 N2 C3 111.3(4) . . ?
C1 N2 C18 128.1(4) . . ?
C3 N2 C18 120.2(4) . . ?
C1 N5 C4 111.7(4) . . ?
C1 N5 C6 126.8(3) . . ?
C4 N5 C6 119.3(4) . . ?
C37 N36 C35 118.3(4) . . ?
C37 N36 Ir1 128.5(3) . . ?
C35 N36 Ir1 112.2(3) . . ?
C46 N41 C42 116.4(4) . . ?
C46 N41 Ir1 125.3(3) . . ?
C42 N41 Ir1 118.0(3) . . ?
C52 N47 C48 117.0(4) . . ?
C52 N47 Ir1 121.6(4) . . ?
C48 N47 Ir1 120.6(3) . . ?
C32 S33 C34 90.8(3) . . ?
C1 Ir1 C30 97.21(17) . . ?
C1 Ir1 N41 170.95(15) . . ?
C30 Ir1 N41 83.69(16) . . ?
C1 Ir1 N47 92.20(15) . . ?
C30 Ir1 N47 170.58(16) . . ?
N41 Ir1 N47 86.97(14) . . ?
C1 Ir1 N36 100.97(15) . . ?
C30 Ir1 N36 79.16(17) . . ?
N41 Ir1 N36 88.05(13) . . ?
N47 Ir1 N36 99.36(15) . . ?
C1 Ir1 H1 85.0(16) . . ?
C30 Ir1 H1 94.0(16) . . ?
N41 Ir1 H1 86.0(16) . . ?
N47 Ir1 H1 86.5(16) . . ?
N36 Ir1 H1 171.4(16) . . ?

_refine_diff_density_max         1.607
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_VPX85_LPR338
_database_code_depnum_ccdc_archive 'CCDC 1507888'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H53 Ir N5, B F4'
_chemical_formula_sum            'C42 H53 B F4 Ir N5'
_chemical_formula_weight         906.90

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   20.4440(10)
_cell_length_b                   18.9570(10)
_cell_length_c                   20.8205(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8069.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.263
_cell_measurement_theta_max      28.468

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_T_max  0.4989
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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 APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            45462
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         28.667
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9533
_reflns_number_gt                6190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_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.
 
 The structure was solved by the Patterson method and anisotropic refinement
 was applied to all non hydrogen atoms. MOst hydrogen atoms were included
 in calculated positions and refined with a riding model. The Ir-H hydrogen
 atoms, namely H1 and H2, were found in the FOurier diffrence map and were
 refined using the dfix restraint.

 The disordered tetrafluorborate anion found in the asymmetric unit
 was included in the model using two sets of atomic
 coordinates with complementary occupancy factors. EADP 
 and SADI restraints were used and anisotropic refinement
 was applied.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+18.4846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9533
_refine_ls_number_parameters     495
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.060
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F -0.2756(2) 0.9883(2) 0.4452(2) 0.0555(11) Uani 0.658(7) 1 d D . P A 1
F2A F -0.2639(3) 0.9762(3) 0.5524(2) 0.0555(11) Uani 0.658(7) 1 d D . P A 1
F3A F -0.1753(2) 0.9983(3) 0.4888(3) 0.0555(11) Uani 0.658(7) 1 d D . P A 1
F4A F -0.2244(4) 0.8916(3) 0.4834(3) 0.0555(11) Uani 0.658(7) 1 d D . P A 1
F1B F -0.3039(4) 0.9730(5) 0.4822(5) 0.072(3) Uani 0.342(7) 1 d D . P A 2
F2B F -0.2328(5) 0.9524(6) 0.5608(4) 0.072(3) Uani 0.342(7) 1 d D . P A 2
F3B F -0.1950(5) 1.0078(6) 0.4741(6) 0.072(3) Uani 0.342(7) 1 d D . P A 2
F4B F -0.2310(7) 0.8932(6) 0.4680(6) 0.072(3) Uani 0.342(7) 1 d D . P A 2
B1 B -0.2369(2) 0.9616(3) 0.4934(2) 0.0378(12) Uani 1 1 d D . . . .
C35 C -0.0952(2) 0.8166(2) 0.32027(19) 0.0316(10) Uani 1 1 d . . . . .
H35 H -0.1188 0.7746 0.3113 0.038 Uiso 1 1 calc R U . . .
C34 C -0.1246(3) 0.8675(3) 0.3570(2) 0.0506(15) Uani 1 1 d . . . . .
H34 H -0.1675 0.8604 0.3732 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0917(3) 0.9285(3) 0.3703(2) 0.0611(18) Uani 1 1 d . . . . .
H33 H -0.1104 0.9633 0.3976 0.073 Uiso 1 1 calc R U . . .
C32 C -0.0311(3) 0.9384(2) 0.3435(2) 0.0491(14) Uani 1 1 d . . . . .
H32 H -0.0083 0.9815 0.3500 0.059 Uiso 1 1 calc R U . . .
C31 C -0.0034(2) 0.8849(2) 0.3068(2) 0.0319(10) Uani 1 1 d . . . . .
H31 H 0.0386 0.8922 0.2885 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1007(2) 0.7697(2) 0.37139(19) 0.0282(9) Uani 1 1 d . . . . .
H37 H 0.0759 0.8121 0.3722 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1416(2) 0.7555(3) 0.4227(2) 0.0371(11) Uani 1 1 d . . . . .
H38 H 0.1450 0.7881 0.4572 0.044 Uiso 1 1 calc R U . . .
C39 C 0.1769(2) 0.6945(2) 0.4235(2) 0.0336(10) Uani 1 1 d . . . . .
H39 H 0.2047 0.6834 0.4586 0.040 Uiso 1 1 calc R U . . .
C40 C 0.1712(2) 0.6493(2) 0.3717(2) 0.0325(10) Uani 1 1 d . . . . .
H40 H 0.1954 0.6066 0.3702 0.039 Uiso 1 1 calc R U . . .
C41 C 0.1297(2) 0.6675(2) 0.32198(19) 0.0263(9) Uani 1 1 d . . . . .
H41 H 0.1260 0.6361 0.2866 0.032 Uiso 1 1 calc R U . . .
C1 C 0.05235(17) 0.79017(18) 0.17833(16) 0.0170(7) Uani 1 1 d . . . . .
C3 C 0.12400(19) 0.84523(19) 0.10965(18) 0.0220(8) Uani 1 1 d . . . . .
H3 H 0.1636 0.8632 0.0924 0.026 Uiso 1 1 calc R U . . .
C4 C 0.06496(19) 0.8490(2) 0.08310(18) 0.0232(8) Uani 1 1 d . . . . .
H4 H 0.0545 0.8705 0.0432 0.028 Uiso 1 1 calc R U . . .
C6 C -0.04702(18) 0.80981(19) 0.10611(16) 0.0197(8) Uani 1 1 d . . . . .
C11 C -0.07024(19) 0.7460(2) 0.08078(18) 0.0227(8) Uani 1 1 d . . . . .
C10 C -0.1346(2) 0.7447(2) 0.05853(18) 0.0272(9) Uani 1 1 d . . . . .
H10 H -0.1522 0.7020 0.0421 0.033 Uiso 1 1 calc R U . . .
C9 C -0.1732(2) 0.8045(2) 0.05989(18) 0.0288(9) Uani 1 1 d . . . . .
H9 H -0.2169 0.8025 0.0445 0.035 Uiso 1 1 calc R U . . .
C8 C -0.14868(19) 0.8669(2) 0.08346(18) 0.0248(8) Uani 1 1 d . . . . .
H8 H -0.1754 0.9079 0.0830 0.030 Uiso 1 1 calc R U . . .
C7 C -0.08525(19) 0.8712(2) 0.10799(17) 0.0208(8) Uani 1 1 d . . . . .
C12 C -0.06112(19) 0.9410(2) 0.13500(19) 0.0232(8) Uani 1 1 d . . . . .
H12 H -0.0162 0.9337 0.1528 0.028 Uiso 1 1 calc R U . . .
C14 C -0.0573(2) 0.9969(2) 0.0817(2) 0.0318(9) Uani 1 1 d . . . . .
H14A H -0.0256 0.9819 0.0491 0.048 Uiso 1 1 calc R U . . .
H14B H -0.0434 1.0420 0.1001 0.048 Uiso 1 1 calc R U . . .
H14C H -0.1004 1.0024 0.0617 0.048 Uiso 1 1 calc R U . . .
C13 C -0.1055(2) 0.9669(2) 0.18940(19) 0.0290(9) Uani 1 1 d . . . . .
H13A H -0.1484 0.9797 0.1718 0.044 Uiso 1 1 calc R U . . .
H13B H -0.0857 1.0083 0.2099 0.044 Uiso 1 1 calc R U . . .
H13C H -0.1109 0.9293 0.2213 0.044 Uiso 1 1 calc R U . . .
C15 C -0.0269(2) 0.6813(2) 0.07382(19) 0.0281(9) Uani 1 1 d . . . . .
H15 H 0.0102 0.6864 0.1048 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0020(3) 0.6783(3) 0.0066(2) 0.0437(12) Uani 1 1 d . . . . .
H16A H -0.0333 0.6740 -0.0249 0.066 Uiso 1 1 calc R U . . .
H16B H 0.0312 0.6375 0.0032 0.066 Uiso 1 1 calc R U . . .
H16C H 0.0269 0.7216 -0.0017 0.066 Uiso 1 1 calc R U . . .
C18 C 0.17282(18) 0.7867(2) 0.20421(17) 0.0209(8) Uani 1 1 d . . . . .
C23 C 0.1995(2) 0.7207(2) 0.18866(19) 0.0270(9) Uani 1 1 d . . . . .
C22 C 0.2538(2) 0.6983(3) 0.2237(2) 0.0349(10) Uani 1 1 d . . . . .
H22 H 0.2727 0.6536 0.2149 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2806(2) 0.7406(3) 0.2713(2) 0.0401(12) Uani 1 1 d . . . . .
H21 H 0.3166 0.7240 0.2959 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2551(2) 0.8063(3) 0.2829(2) 0.0349(11) Uani 1 1 d . . . . .
H20 H 0.2746 0.8352 0.3149 0.042 Uiso 1 1 calc R U . . .
C19 C 0.20134(18) 0.8317(2) 0.2488(2) 0.0266(8) Uani 1 1 d . . . . .
C24 C 0.1796(2) 0.9080(2) 0.2568(2) 0.0316(9) Uani 1 1 d . . . . .
H24 H 0.1348 0.9129 0.2382 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1775(3) 0.9333(3) 0.3267(2) 0.0463(13) Uani 1 1 d . . . . .
H26A H 0.1483 0.9027 0.3515 0.069 Uiso 1 1 calc R U . . .
H26B H 0.1612 0.9819 0.3282 0.069 Uiso 1 1 calc R U . . .
H26C H 0.2216 0.9314 0.3451 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2261(2) 0.9560(2) 0.2186(2) 0.0382(11) Uani 1 1 d . . . . .
H25A H 0.2713 0.9476 0.2325 0.057 Uiso 1 1 calc R U . . .
H25B H 0.2146 1.0054 0.2262 0.057 Uiso 1 1 calc R U . . .
H25C H 0.2222 0.9454 0.1727 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1747(2) 0.6766(2) 0.1328(2) 0.0288(9) Uani 1 1 d . . . . .
H27 H 0.1324 0.6976 0.1180 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2237(2) 0.6814(3) 0.0770(2) 0.0388(11) Uani 1 1 d . . . . .
H28A H 0.2285 0.7308 0.0638 0.058 Uiso 1 1 calc R U . . .
H28B H 0.2077 0.6534 0.0407 0.058 Uiso 1 1 calc R U . . .
H28C H 0.2662 0.6631 0.0910 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1621(3) 0.5997(2) 0.1492(2) 0.0505(14) Uani 1 1 d . . . . .
H29A H 0.2022 0.5785 0.1664 0.076 Uiso 1 1 calc R U . . .
H29B H 0.1487 0.5743 0.1104 0.076 Uiso 1 1 calc R U . . .
H29C H 0.1273 0.5966 0.1814 0.076 Uiso 1 1 calc R U . . .
C43 C -0.0401(2) 0.6814(2) 0.37915(18) 0.0235(8) Uani 1 1 d . . . . .
H43 H -0.0210 0.7239 0.3945 0.028 Uiso 1 1 calc R U . . .
C44 C -0.0732(2) 0.6390(2) 0.4226(2) 0.0289(9) Uani 1 1 d . . . . .
H44 H -0.0775 0.6530 0.4662 0.035 Uiso 1 1 calc R U . . .
C45 C -0.0999(2) 0.5763(2) 0.4016(2) 0.0355(10) Uani 1 1 d . . . . .
H45 H -0.1234 0.5463 0.4300 0.043 Uiso 1 1 calc R U . . .
C46 C -0.0912(2) 0.5585(2) 0.3376(2) 0.0370(11) Uani 1 1 d . . . . .
H46 H -0.1078 0.5150 0.3218 0.044 Uiso 1 1 calc R U . . .
C47 C -0.0588(2) 0.6033(2) 0.2972(2) 0.0285(9) Uani 1 1 d . . . . .
H47 H -0.0539 0.5901 0.2534 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0626(3) 0.6126(2) 0.0899(3) 0.0465(13) Uani 1 1 d . . . . .
H17A H -0.0821 0.6162 0.1328 0.070 Uiso 1 1 calc R U . . .
H17B H -0.0314 0.5733 0.0891 0.070 Uiso 1 1 calc R U . . .
H17C H -0.0971 0.6042 0.0581 0.070 Uiso 1 1 calc R U . . .
N30 N -0.03413(16) 0.82360(16) 0.29626(15) 0.0229(7) Uani 1 1 d . . . . .
N36 N 0.09413(15) 0.72711(15) 0.32090(14) 0.0197(7) Uani 1 1 d . . . . .
N2 N 0.11634(15) 0.80983(15) 0.16760(14) 0.0187(6) Uani 1 1 d . . . . .
N5 N 0.02123(14) 0.81565(15) 0.12433(14) 0.0172(6) Uani 1 1 d . . . . .
N42 N -0.03337(15) 0.66558(16) 0.31650(15) 0.0214(7) Uani 1 1 d . . . . .
Ir1 Ir 0.01294(2) 0.73401(2) 0.24960(2) 0.01604(5) Uani 1 1 d D . . . .
H1 H 0.0421(18) 0.6626(12) 0.2203(17) 0.025(10) Uiso 1 1 d D . . . .
H2 H -0.0510(11) 0.7212(19) 0.2072(15) 0.022(10) Uiso 1 1 d 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
F1A B1 1.376(6) . ?
F2A B1 1.375(6) . ?
F3A B1 1.442(7) . ?
F4A B1 1.367(7) . ?
F1B B1 1.406(9) . ?
F2B B1 1.417(9) . ?
F3B B1 1.290(10) . ?
F4B B1 1.406(10) . ?
C35 N30 1.352(5) . ?
C35 C34 1.369(6) . ?
C35 H35 0.9500 . ?
C34 C33 1.366(8) . ?
C34 H34 0.9500 . ?
C33 C32 1.372(8) . ?
C33 H33 0.9500 . ?
C32 C31 1.391(6) . ?
C32 H32 0.9500 . ?
C31 N30 1.340(5) . ?
C31 H31 0.9500 . ?
C37 N36 1.332(5) . ?
C37 C38 1.383(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.365(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(5) . ?
C40 H40 0.9500 . ?
C41 N36 1.344(5) . ?
C41 H41 0.9500 . ?
C1 N2 1.378(4) . ?
C1 N5 1.379(4) . ?
C1 Ir1 1.996(3) . ?
C3 C4 1.329(5) . ?
C3 N2 1.390(4) . ?
C3 H3 0.9500 . ?
C4 N5 1.391(5) . ?
C4 H4 0.9500 . ?
C6 C7 1.403(5) . ?
C6 C11 1.403(5) . ?
C6 N5 1.450(5) . ?
C11 C10 1.395(6) . ?
C11 C15 1.519(6) . ?
C10 C9 1.381(6) . ?
C10 H10 0.9500 . ?
C9 C8 1.375(6) . ?
C9 H9 0.9500 . ?
C8 C7 1.396(5) . ?
C8 H8 0.9500 . ?
C7 C12 1.519(5) . ?
C12 C13 1.532(5) . ?
C12 C14 1.537(5) . ?
C12 H12 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.519(6) . ?
C15 C17 1.530(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.390(5) . ?
C18 C23 1.403(5) . ?
C18 N2 1.452(5) . ?
C23 C22 1.394(6) . ?
C23 C27 1.519(6) . ?
C22 C21 1.387(7) . ?
C22 H22 0.9500 . ?
C21 C20 1.371(7) . ?
C21 H21 0.9500 . ?
C20 C19 1.395(6) . ?
C20 H20 0.9500 . ?
C19 C24 1.522(6) . ?
C24 C26 1.533(6) . ?
C24 C25 1.537(6) . ?
C24 H24 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C29 1.520(6) . ?
C27 C28 1.537(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C43 N42 1.346(5) . ?
C43 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(6) . ?
C46 H46 0.9500 . ?
C47 N42 1.351(5) . ?
C47 H47 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N30 Ir1 2.180(3) . ?
N36 Ir1 2.231(3) . ?
N42 Ir1 2.126(3) . ?
Ir1 H1 1.601(10) . ?
Ir1 H2 1.596(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
F4A B1 F2A 114.1(5) . . ?
F4A B1 F1A 110.7(5) . . ?
F2A B1 F1A 110.3(4) . . ?
F3B B1 F1B 119.4(7) . . ?
F3B B1 F4B 116.9(8) . . ?
F1B B1 F4B 99.3(7) . . ?
F3B B1 F2B 110.6(7) . . ?
F1B B1 F2B 104.0(6) . . ?
F4B B1 F2B 104.8(7) . . ?
F4A B1 F3A 107.1(5) . . ?
F2A B1 F3A 108.2(4) . . ?
F1A B1 F3A 106.0(4) . . ?
N30 C35 C34 122.8(5) . . ?
N30 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C33 C32 118.5(5) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N30 C31 C32 122.1(5) . . ?
N30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
N36 C37 C38 123.5(4) . . ?
N36 C37 H37 118.2 . . ?
C38 C37 H37 118.2 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 118.1(4) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 118.8(4) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N36 C41 C40 123.7(4) . . ?
N36 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
N2 C1 N5 102.2(3) . . ?
N2 C1 Ir1 130.4(3) . . ?
N5 C1 Ir1 127.3(3) . . ?
C4 C3 N2 106.5(3) . . ?
C4 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C3 C4 N5 107.6(3) . . ?
C3 C4 H4 126.2 . . ?
N5 C4 H4 126.2 . . ?
C7 C6 C11 122.5(4) . . ?
C7 C6 N5 117.7(3) . . ?
C11 C6 N5 119.3(3) . . ?
C10 C11 C6 117.3(4) . . ?
C10 C11 C15 120.3(4) . . ?
C6 C11 C15 122.3(3) . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C12 119.2(4) . . ?
C6 C7 C12 123.5(3) . . ?
C7 C12 C13 111.1(3) . . ?
C7 C12 C14 110.4(3) . . ?
C13 C12 C14 110.1(3) . . ?
C7 C12 H12 108.4 . . ?
C13 C12 H12 108.4 . . ?
C14 C12 H12 108.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C15 C16 110.2(3) . . ?
C11 C15 C17 112.8(4) . . ?
C16 C15 C17 110.8(4) . . ?
C11 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C18 C23 122.6(4) . . ?
C19 C18 N2 119.9(3) . . ?
C23 C18 N2 117.3(3) . . ?
C22 C23 C18 117.4(4) . . ?
C22 C23 C27 120.0(4) . . ?
C18 C23 C27 122.5(4) . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 C24 122.3(4) . . ?
C20 C19 C24 120.2(4) . . ?
C19 C24 C26 114.1(4) . . ?
C19 C24 C25 109.0(4) . . ?
C26 C24 C25 108.9(4) . . ?
C19 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C25 C24 H24 108.2 . . ?
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 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C27 C29 114.3(4) . . ?
C23 C27 C28 109.1(4) . . ?
C29 C27 C28 109.7(4) . . ?
C23 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N42 C43 C44 123.6(4) . . ?
N42 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
C45 C44 C43 119.0(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 117.7(4) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N42 C47 C46 123.1(4) . . ?
N42 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 N30 C35 117.3(4) . . ?
C31 N30 Ir1 122.8(3) . . ?
C35 N30 Ir1 119.7(3) . . ?
C37 N36 C41 116.3(3) . . ?
C37 N36 Ir1 124.3(3) . . ?
C41 N36 Ir1 117.6(3) . . ?
C1 N2 C3 112.2(3) . . ?
C1 N2 C18 126.0(3) . . ?
C3 N2 C18 120.8(3) . . ?
C1 N5 C4 111.4(3) . . ?
C1 N5 C6 129.1(3) . . ?
C4 N5 C6 119.4(3) . . ?
C43 N42 C47 116.4(3) . . ?
C43 N42 Ir1 123.0(3) . . ?
C47 N42 Ir1 120.6(3) . . ?
C1 Ir1 N42 172.88(13) . . ?
C1 Ir1 N30 95.39(13) . . ?
N42 Ir1 N30 89.24(12) . . ?
C1 Ir1 N36 103.04(13) . . ?
N42 Ir1 N36 81.93(11) . . ?
N30 Ir1 N36 94.44(11) . . ?
C1 Ir1 H1 91.0(14) . . ?
N42 Ir1 H1 84.2(14) . . ?
N30 Ir1 H1 173.4(14) . . ?
N36 Ir1 H1 85.8(14) . . ?
C1 Ir1 H2 90.0(13) . . ?
N42 Ir1 H2 84.5(13) . . ?
N30 Ir1 H2 90.2(13) . . ?
N36 Ir1 H2 165.6(13) . . ?
H1 Ir1 H2 88.0(19) . . ?

_refine_diff_density_max         1.245
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_VPX86_LPR341
_database_code_depnum_ccdc_archive 'CCDC 1507890'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H55 Ir N5, B F4, C H2 cl2'
_chemical_formula_sum            'C49 H57 B Cl2 F4 Ir N5'
_chemical_formula_weight         1065.90

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.1839(7)
_cell_length_b                   11.2131(7)
_cell_length_c                   19.4442(12)
_cell_angle_alpha                89.5340(10)
_cell_angle_beta                 80.5790(10)
_cell_angle_gamma                85.2210(10)
_cell_volume                     2397.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.489
_cell_measurement_theta_max      27.522

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.951
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_T_max  0.6293
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            28054
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         28.573
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11120
_reflns_number_gt                9969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'

_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.
 
 The structure was solved by the Patterson method and anisotropic refinement
 was applied to all non hydrogen atoms. Most hydrogen atoms were included
 in calculated positions and refined with a riding model. The Ir-H hydrogen,
 namely H1, was found in the Fourier difference map and refined using 
 the dfix restraint

 The disordered tetrafluorborate anion found in the asymmetric unit
 was included in the model using two sets of atomic
 coordinates with complementary occupancy factors. EADP 
 and ISOR restraints were used and anisotropic refinement
 was applied.

 Two disordered CH2Cl2 molecules were included in the model using
 two sets of atomic coordinates with complementary occupancy factors. EADP 
 and SADI restraints were used and anisotropic refinement
 was applied.
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+3.6561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11120
_refine_ls_number_parameters     596
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F2A F 0.9071(6) 0.9676(5) 0.3113(4) 0.049(2) Uiso 0.497(13) 1 d D . P A 1
F4A F 0.8126(7) 0.8041(9) 0.3565(4) 0.060(2) Uiso 0.497(13) 1 d D . P A 1
F2B F 0.8739(6) 0.9471(5) 0.3467(4) 0.049(2) Uiso 0.503(13) 1 d D . P A 2
F4B F 0.8317(7) 0.7547(9) 0.3527(4) 0.060(2) Uiso 0.503(13) 1 d D . P A 2
C98A C 0.0209(9) 0.3678(13) 0.8834(7) 0.043(3) Uani 0.401(3) 1 d D . P B 3
H98A H 0.0495 0.3112 0.8442 0.052 Uiso 0.401(3) 1 calc R U P B 3
H98B H 0.0674 0.4393 0.8745 0.052 Uiso 0.401(3) 1 calc R U P B 3
Cl2A Cl 0.0540(4) 0.3034(6) 0.9567(2) 0.107(2) Uani 0.401(3) 1 d D . P B 3
C98B C -0.003(3) 0.386(4) 0.9196(19) 0.043(3) Uani 0.102(3) 1 d D . P B 4
H98C H 0.0040 0.2994 0.9312 0.052 Uiso 0.102(3) 1 calc R U P B 4
H98D H 0.0667 0.3991 0.8828 0.052 Uiso 0.102(3) 1 calc R U P B 4
Cl2B Cl 0.0170(15) 0.460(2) 0.9899(8) 0.107(2) Uani 0.102(3) 1 d D . P B 4
Cl3 Cl -0.1287(3) 0.4104(3) 0.88339(18) 0.0654(8) Uani 0.5 1 d D . P . .
Cl1 Cl 0.12061(14) 0.54333(15) 0.48112(10) 0.0672(4) Uani 1 1 d . . . . .
C99 C 0.0181(11) 0.4993(13) 0.5446(6) 0.064(3) Uani 0.5 1 d . . P . .
H99A H -0.0031 0.5648 0.5794 0.076 Uiso 0.5 1 calc R U P . .
H99B H 0.0552 0.4302 0.5680 0.076 Uiso 0.5 1 calc R U P . .
B1 B 0.9112(5) 0.8395(5) 0.3154(3) 0.0421(13) Uani 1 1 d D . . . .
F1 F 0.9015(3) 0.8139(4) 0.24841(16) 0.0747(11) Uani 1 1 d . . . . .
F3 F 1.0252(3) 0.8045(3) 0.32921(18) 0.0585(9) Uani 1 1 d . . . . .
C1 C 0.5209(3) 0.8687(3) 0.73239(17) 0.0164(7) Uani 1 1 d . . . . .
C3 C 0.3250(3) 0.8922(3) 0.71079(19) 0.0207(7) Uani 1 1 d . . . . .
H3 H 0.2455 0.8738 0.7056 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3711(3) 0.9985(3) 0.70000(19) 0.0205(7) Uani 1 1 d . . . . .
H4 H 0.3308 1.0700 0.6855 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5550(3) 1.0888(3) 0.7190(2) 0.0214(8) Uani 1 1 d . . . . .
C7 C 0.6113(3) 1.1417(3) 0.6579(2) 0.0237(8) Uani 1 1 d . . . . .
C8 C 0.6705(4) 1.2445(4) 0.6657(2) 0.0312(9) Uani 1 1 d . . . . .
H8 H 0.7129 1.2809 0.6258 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6683(4) 1.2934(4) 0.7304(3) 0.0361(11) Uani 1 1 d . . . . .
H9 H 0.7098 1.3629 0.7345 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6066(4) 1.2434(4) 0.7894(2) 0.0338(10) Uani 1 1 d . . . . .
H10 H 0.6038 1.2808 0.8333 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5484(4) 1.1394(3) 0.7857(2) 0.0253(8) Uani 1 1 d . . . . .
C12 C 0.6035(4) 1.0948(4) 0.5856(2) 0.0260(8) Uani 1 1 d . . . . .
H12 H 0.5869 1.0086 0.5900 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4983(4) 1.1626(4) 0.5560(2) 0.0321(9) Uani 1 1 d . . . . .
H13A H 0.4219 1.1548 0.5879 0.048 Uiso 1 1 calc R U . . .
H13B H 0.4927 1.1290 0.5104 0.048 Uiso 1 1 calc R U . . .
H13C H 0.5130 1.2474 0.5509 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7216(4) 1.1034(4) 0.5336(2) 0.0356(10) Uani 1 1 d . . . . .
H14A H 0.7345 1.1877 0.5241 0.053 Uiso 1 1 calc R U . . .
H14B H 0.7155 1.0626 0.4900 0.053 Uiso 1 1 calc R U . . .
H14C H 0.7902 1.0652 0.5534 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4786(4) 1.0856(4) 0.8504(2) 0.0294(9) Uani 1 1 d . . . . .
H15 H 0.4875 0.9967 0.8441 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3424(4) 1.1258(4) 0.8600(2) 0.0330(9) Uani 1 1 d . . . . .
H16A H 0.2992 1.0826 0.8992 0.050 Uiso 1 1 calc R U . . .
H16B H 0.3107 1.1085 0.8174 0.050 Uiso 1 1 calc R U . . .
H16C H 0.3302 1.2120 0.8697 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5261(5) 1.1136(4) 0.9175(2) 0.0390(11) Uani 1 1 d . . . . .
H17A H 0.6142 1.0939 0.9109 0.059 Uiso 1 1 calc R U . . .
H17B H 0.4865 1.0661 0.9558 0.059 Uiso 1 1 calc R U . . .
H17C H 0.5079 1.1990 0.9287 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3879(3) 0.6959(3) 0.75517(19) 0.0180(7) Uani 1 1 d . . . . .
C19 C 0.4058(3) 0.6010(3) 0.70748(19) 0.0189(7) Uani 1 1 d . . . . .
C20 C 0.3767(3) 0.4884(3) 0.7329(2) 0.0240(8) Uani 1 1 d . . . . .
H20 H 0.3910 0.4212 0.7023 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3271(3) 0.4736(4) 0.8021(2) 0.0269(9) Uani 1 1 d . . . . .
H21 H 0.3094 0.3961 0.8188 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3032(4) 0.5705(4) 0.8474(2) 0.0257(8) Uani 1 1 d . . . . .
H22 H 0.2655 0.5596 0.8942 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3340(3) 0.6844(3) 0.82490(19) 0.0213(8) Uani 1 1 d . . . . .
C24 C 0.4439(3) 0.6199(3) 0.63008(19) 0.0215(8) Uani 1 1 d . . . . .
H24 H 0.4715 0.7024 0.6235 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3337(4) 0.6135(4) 0.5931(2) 0.0301(9) Uani 1 1 d . . . . .
H25A H 0.3058 0.5329 0.5979 0.045 Uiso 1 1 calc R U . . .
H25B H 0.3568 0.6318 0.5436 0.045 Uiso 1 1 calc R U . . .
H25C H 0.2681 0.6718 0.6142 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5483(4) 0.5321(4) 0.5971(2) 0.0301(9) Uani 1 1 d . . . . .
H26A H 0.6174 0.5361 0.6219 0.045 Uiso 1 1 calc R U . . .
H26B H 0.5727 0.5529 0.5480 0.045 Uiso 1 1 calc R U . . .
H26C H 0.5218 0.4508 0.6001 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3013(4) 0.7914(4) 0.8744(2) 0.0276(9) Uani 1 1 d . . . . .
H27 H 0.3472 0.8591 0.8531 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1658(4) 0.8312(4) 0.8819(2) 0.0368(10) Uani 1 1 d . . . . .
H28A H 0.1183 0.7650 0.9003 0.055 Uiso 1 1 calc R U . . .
H28B H 0.1457 0.8547 0.8363 0.055 Uiso 1 1 calc R U . . .
H28C H 0.1465 0.8995 0.9141 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3369(4) 0.7678(5) 0.9464(2) 0.0386(11) Uani 1 1 d . . . . .
H29A H 0.2908 0.7039 0.9694 0.058 Uiso 1 1 calc R U . . .
H29B H 0.3184 0.8410 0.9747 0.058 Uiso 1 1 calc R U . . .
H29C H 0.4241 0.7436 0.9412 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6438(3) 0.7061(3) 0.83366(18) 0.0178(7) Uani 1 1 d . . . . .
C31 C 0.5993(3) 0.5936(3) 0.8455(2) 0.0219(8) Uani 1 1 d . . . . .
H31 H 0.5699 0.5554 0.8089 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5968(4) 0.5363(4) 0.9089(2) 0.0289(9) Uani 1 1 d . . . . .
H32 H 0.5657 0.4600 0.9152 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6395(4) 0.5891(4) 0.9637(2) 0.0325(10) Uani 1 1 d . . . . .
H33 H 0.6360 0.5504 1.0075 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6872(4) 0.6993(4) 0.9532(2) 0.0299(9) Uani 1 1 d . . . . .
H34 H 0.7171 0.7360 0.9901 0.036 Uiso 1 1 calc R U . . .
C35 C 0.6917(3) 0.7568(3) 0.88903(19) 0.0222(8) Uani 1 1 d . . . . .
C36 C 0.7517(3) 0.8679(3) 0.87414(19) 0.0227(8) Uani 1 1 d . . . . .
C38 C 0.8062(3) 1.0113(3) 0.7898(2) 0.0240(8) Uani 1 1 d . . . . .
H38 H 0.8039 1.0422 0.7444 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8647(4) 1.0722(4) 0.8346(2) 0.0312(9) Uani 1 1 d . . . . .
H39 H 0.9020 1.1433 0.8202 0.037 Uiso 1 1 calc R U . . .
C40 C 0.8675(4) 1.0271(4) 0.9007(2) 0.0331(10) Uani 1 1 d . . . . .
H40 H 0.9086 1.0659 0.9320 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8102(4) 0.9254(4) 0.9207(2) 0.0290(9) Uani 1 1 d . . . . .
H41 H 0.8107 0.8945 0.9663 0.035 Uiso 1 1 calc R U . . .
C43 C 0.8527(4) 0.5631(4) 0.7090(3) 0.0472(14) Uani 1 1 d . . . . .
H43 H 0.7816 0.5404 0.6934 0.057 Uiso 1 1 calc R U . . .
C44 C 0.9523(5) 0.4805(4) 0.7034(4) 0.065(2) Uani 1 1 d . . . . .
H44 H 0.9486 0.4027 0.6853 0.079 Uiso 1 1 calc R U . . .
C45 C 1.0568(4) 0.5120(4) 0.7244(3) 0.0407(12) Uani 1 1 d . . . . .
H45 H 1.1272 0.4573 0.7205 0.049 Uiso 1 1 calc R U . . .
C46 C 1.0566(4) 0.6238(4) 0.7509(2) 0.0335(10) Uani 1 1 d . . . . .
H46 H 1.1271 0.6476 0.7667 0.040 Uiso 1 1 calc R U . . .
C47 C 0.9532(4) 0.7035(4) 0.7550(2) 0.0281(9) Uani 1 1 d . . . . .
H47 H 0.9556 0.7820 0.7725 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7395(4) 0.8016(3) 0.5796(2) 0.0240(8) Uani 1 1 d . . . . .
H49 H 0.6600 0.7755 0.5834 0.029 Uiso 1 1 calc R U . . .
C50 C 0.8121(4) 0.7967(4) 0.5154(2) 0.0303(9) Uani 1 1 d . . . . .
H50 H 0.7827 0.7678 0.4760 0.036 Uiso 1 1 calc R U . . .
C51 C 0.9279(4) 0.8339(4) 0.5083(2) 0.0324(9) Uani 1 1 d . . . . .
H51 H 0.9802 0.8298 0.4646 0.039 Uiso 1 1 calc R U . . .
C52 C 0.9655(4) 0.8774(4) 0.5668(2) 0.0279(9) Uani 1 1 d . . . . .
H52 H 1.0444 0.9047 0.5638 0.034 Uiso 1 1 calc R U . . .
C53 C 0.8871(3) 0.8808(3) 0.6297(2) 0.0232(8) Uani 1 1 d . . . . .
H53 H 0.9135 0.9125 0.6693 0.028 Uiso 1 1 calc R U . . .
N2 N 0.4159(3) 0.8137(3) 0.73101(15) 0.0182(6) Uani 1 1 d . . . . .
N5 N 0.4890(3) 0.9843(3) 0.71407(16) 0.0192(6) Uani 1 1 d . . . . .
N37 N 0.7525(3) 0.9105(3) 0.80803(16) 0.0198(6) Uani 1 1 d . . . . .
N42 N 0.8507(3) 0.6735(3) 0.73513(16) 0.0201(6) Uani 1 1 d . . . . .
N48 N 0.7752(3) 0.8415(3) 0.63775(16) 0.0192(6) Uani 1 1 d . . . . .
Ir1 Ir 0.68531(2) 0.78578(2) 0.74042(2) 0.01568(5) Uani 1 1 d D . . . .
H1 H 0.634(3) 0.685(3) 0.6992(18) 0.019(10) Uiso 1 1 d 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
F2A B1 1.436(8) . ?
F4A B1 1.338(8) . ?
F2B B1 1.360(7) . ?
F4B B1 1.463(8) . ?
C98A Cl2A 1.673(11) . ?
C98A Cl3 1.701(9) . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
C98B Cl2B 1.661(18) . ?
C98B Cl3 1.673(17) . ?
C98B H98C 0.9900 . ?
C98B H98D 0.9900 . ?
Cl2B Cl2B 1.01(4) 2_567 ?
Cl1 C99 1.645(13) . ?
Cl1 C99 1.808(13) 2_566 ?
C99 Cl1 1.808(12) 2_566 ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
B1 F1 1.358(6) . ?
B1 F3 1.371(6) . ?
C1 N2 1.375(4) . ?
C1 N5 1.376(4) . ?
C1 Ir1 2.019(4) . ?
C3 C4 1.340(5) . ?
C3 N2 1.393(4) . ?
C3 H3 0.9500 . ?
C4 N5 1.386(5) . ?
C4 H4 0.9500 . ?
C6 C7 1.403(5) . ?
C6 C11 1.408(5) . ?
C6 N5 1.447(5) . ?
C7 C8 1.398(6) . ?
C7 C12 1.523(6) . ?
C8 C9 1.371(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C11 C15 1.516(6) . ?
C12 C14 1.535(6) . ?
C12 C13 1.537(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.530(6) . ?
C15 C16 1.534(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.397(5) . ?
C18 C23 1.400(5) . ?
C18 N2 1.440(5) . ?
C19 C20 1.397(5) . ?
C19 C24 1.514(5) . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(5) . ?
C22 H22 0.9500 . ?
C23 C27 1.527(5) . ?
C24 C26 1.522(5) . ?
C24 C25 1.532(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.528(6) . ?
C27 C29 1.532(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.398(5) . ?
C30 C35 1.421(5) . ?
C30 Ir1 2.017(3) . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.468(5) . ?
C36 N37 1.367(5) . ?
C36 C41 1.392(5) . ?
C38 N37 1.341(5) . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C43 N42 1.339(5) . ?
C43 C44 1.378(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.359(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(6) . ?
C46 H46 0.9500 . ?
C47 N42 1.336(5) . ?
C47 H47 0.9500 . ?
C49 N48 1.350(5) . ?
C49 C50 1.372(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 N48 1.346(5) . ?
C53 H53 0.9500 . ?
N37 Ir1 2.186(3) . ?
N42 Ir1 2.138(3) . ?
N48 Ir1 2.194(3) . ?
Ir1 H1 1.589(18) . ?

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
Cl2A C98A Cl3 115.7(7) . . ?
Cl2A C98A H98A 108.4 . . ?
Cl3 C98A H98A 108.4 . . ?
Cl2A C98A H98B 108.4 . . ?
Cl3 C98A H98B 108.4 . . ?
H98A C98A H98B 107.4 . . ?
Cl2B C98B Cl3 122(2) . . ?
Cl2B C98B H98C 106.8 . . ?
Cl3 C98B H98C 106.8 . . ?
Cl2B C98B H98D 106.8 . . ?
Cl3 C98B H98D 106.8 . . ?
H98C C98B H98D 106.6 . . ?
Cl2B Cl2B C98B 133(2) 2_567 . ?
C99 Cl1 C99 64.4(7) . 2_566 ?
Cl1 C99 Cl1 115.6(7) . 2_566 ?
Cl1 C99 H99A 108.4 . . ?
Cl1 C99 H99A 108.4 2_566 . ?
Cl1 C99 H99B 108.4 . . ?
Cl1 C99 H99B 108.4 2_566 . ?
H99A C99 H99B 107.5 . . ?
F4A B1 F1 107.8(5) . . ?
F1 B1 F2B 123.9(6) . . ?
F4A B1 F3 120.3(6) . . ?
F1 B1 F3 111.3(4) . . ?
F2B B1 F3 108.4(5) . . ?
F4A B1 F2A 111.2(6) . . ?
F1 B1 F2A 99.4(5) . . ?
F3 B1 F2A 104.8(5) . . ?
F1 B1 F4B 100.5(5) . . ?
F2B B1 F4B 105.3(6) . . ?
F3 B1 F4B 105.3(5) . . ?
N2 C1 N5 102.5(3) . . ?
N2 C1 Ir1 126.0(2) . . ?
N5 C1 Ir1 130.5(3) . . ?
C4 C3 N2 106.8(3) . . ?
C4 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C3 C4 N5 106.8(3) . . ?
C3 C4 H4 126.6 . . ?
N5 C4 H4 126.6 . . ?
C7 C6 C11 123.0(3) . . ?
C7 C6 N5 119.5(3) . . ?
C11 C6 N5 117.2(3) . . ?
C8 C7 C6 117.0(4) . . ?
C8 C7 C12 120.6(4) . . ?
C6 C7 C12 122.3(3) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 116.7(4) . . ?
C10 C11 C15 121.2(4) . . ?
C6 C11 C15 122.0(3) . . ?
C7 C12 C14 112.9(4) . . ?
C7 C12 C13 110.7(3) . . ?
C14 C12 C13 108.9(3) . . ?
C7 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 113.6(4) . . ?
C11 C15 C16 111.9(3) . . ?
C17 C15 C16 108.5(4) . . ?
C11 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 122.9(3) . . ?
C19 C18 N2 119.2(3) . . ?
C23 C18 N2 117.6(3) . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C24 120.3(3) . . ?
C18 C19 C24 122.0(3) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 117.3(3) . . ?
C22 C23 C27 120.0(3) . . ?
C18 C23 C27 122.6(3) . . ?
C19 C24 C26 113.5(3) . . ?
C19 C24 C25 109.4(3) . . ?
C26 C24 C25 110.4(3) . . ?
C19 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 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 . . ?
C23 C27 C28 110.6(3) . . ?
C23 C27 C29 113.3(4) . . ?
C28 C27 C29 110.0(4) . . ?
C23 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 116.7(3) . . ?
C31 C30 Ir1 126.5(3) . . ?
C35 C30 Ir1 115.0(3) . . ?
C32 C31 C30 121.9(4) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 120.9(4) . . ?
C34 C35 C36 122.0(4) . . ?
C30 C35 C36 117.0(3) . . ?
N37 C36 C41 120.4(4) . . ?
N37 C36 C35 114.9(3) . . ?
C41 C36 C35 124.6(4) . . ?
N37 C38 C39 122.7(4) . . ?
N37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 118.5(4) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C36 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
N42 C43 C44 123.6(4) . . ?
N42 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 118.0(4) . . ?
C46 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
N42 C47 C46 122.3(4) . . ?
N42 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
N48 C49 C50 123.4(4) . . ?
N48 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C49 C50 C51 119.6(4) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 118.0(4) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C51 C52 C53 119.2(4) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
N48 C53 C52 123.3(4) . . ?
N48 C53 H53 118.3 . . ?
C52 C53 H53 118.3 . . ?
C1 N2 C3 111.8(3) . . ?
C1 N2 C18 128.2(3) . . ?
C3 N2 C18 119.6(3) . . ?
C1 N5 C4 112.1(3) . . ?
C1 N5 C6 127.6(3) . . ?
C4 N5 C6 119.5(3) . . ?
C38 N37 C36 118.9(3) . . ?
C38 N37 Ir1 127.9(3) . . ?
C36 N37 Ir1 112.6(2) . . ?
C47 N42 C43 116.7(3) . . ?
C47 N42 Ir1 126.0(3) . . ?
C43 N42 Ir1 117.2(3) . . ?
C53 N48 C49 116.3(3) . . ?
C53 N48 Ir1 120.6(2) . . ?
C49 N48 Ir1 119.6(2) . . ?
C30 Ir1 C1 99.60(14) . . ?
C30 Ir1 N42 82.93(13) . . ?
C1 Ir1 N42 168.91(12) . . ?
C30 Ir1 N37 79.42(13) . . ?
C1 Ir1 N37 101.11(13) . . ?
N42 Ir1 N37 89.96(12) . . ?
C30 Ir1 N48 164.74(12) . . ?
C1 Ir1 N48 95.37(12) . . ?
N42 Ir1 N48 81.81(11) . . ?
N37 Ir1 N48 100.63(12) . . ?
C30 Ir1 H1 93.8(14) . . ?
C1 Ir1 H1 80.9(14) . . ?
N42 Ir1 H1 88.1(14) . . ?
N37 Ir1 H1 173.1(14) . . ?
N48 Ir1 H1 85.7(14) . . ?

_refine_diff_density_max         1.406
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.120

