# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_oz415
_audit_block_doi                 10.5517/cc13256k
_database_code_depnum_ccdc_archive 'CCDC 1014977'
_audit_update_record             
;
2014-07-19 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_oz415               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT019_oz415               
;
PROBLEM: Check _diffrn_measured_fraction_theta_full/_max       0.846       
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector
which has geometrical restrictions
;

_vrf_PLAT601_oz415               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of     50 Ang3  
RESPONSE: Platon shows solvent accessible voids but with 
no electrons. Difference Fourier maps agree with this showing
no electron density in the voids.
;
# end Validation Reply Form





_audit_creation_date             2013-12-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        (PNP)Ir=C=C(4-Me-C6H4)(Bpin)
_chemical_formula_moiety         'C41 H59 B Ir N O2 P2'
_chemical_formula_sum            'C41 H59 B Ir N O2 P2'
_chemical_formula_weight         862.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2754(5)
_cell_length_b                   16.7152(6)
_cell_length_c                   18.3801(7)
_cell_angle_alpha                66.601(2)
_cell_angle_beta                 89.641(2)
_cell_angle_gamma                87.421(2)
_cell_volume                     4020.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      60.864
_cell_measurement_theta_min      2.619
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    7.432
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.7284.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.826
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            95613
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.948
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9573
_reflns_number_total             11999
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         11999
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0559
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{B1, B1A}
3. Restrained distances
 C28-B1 \\sim C28-B1A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(B1) = Uanis(O1) = Uanis(O2) = Uanis(C36) = Uanis(C37) = Uanis(C38) =
Uanis(C39) = Uanis(C40) = Uanis(C41) = Uanis(B1A) = Uanis(O1A) = Uanis(O2A) =
Uanis(C36A) = Uanis(C37A) = Uanis(C38A) = Uanis(C39A) = Uanis(C40A) =
Uanis(C41A)
5. Same fragment restrains
{B1, O1, O2, C36, C37, C38, C39, C40, C41}
as
{B1A, O1A, O2A, C36A, C37A, C38A, C39A, C40A, C41A}
6. Others
 Sof(B1A)=Sof(O1A)=Sof(O2A)=Sof(C36A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(B1)=Sof(O1)=Sof(O2)=Sof(C36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24), C15B(H15B), C18B(H18B), C21B(H21B),
 C24B(H24B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C30(H30), C31(H31),
 C33(H33), C34(H34), C2B(H2B), C4B(H4B), C5B(H5B), C9B(H9B), C10B(H10B),
 C12B(H12B), C30B(H30B), C31B(H31B), C33B(H33B), C34B(H34B)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F), C40A(H40D,H40E,H40F),
 C41A(H41D,H41E,H41F), C7B(H7BA,H7BB,H7BC), C14B(H14D,H14E,H14F), C16B(H16D,
 H16E,H16F), C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F),
 C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F), C25B(H25D,H25E,H25F), C26B(H26D,
 H26E,H26F), C35B(H35D,H35E,H35F), C37B(H37G,H37H,H37I), C38B(H38G,H38H,H38I),
 C40B(H40G,H40H,H40I), C41B(H41G,H41H,H41I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ir1 Ir 0.69779(2) -0.07490(2) 0.82432(2) 0.01110(5) Uani 1 1 d . . . . .
P1 P 0.55415(7) -0.10469(6) 0.78927(5) 0.0127(2) Uani 1 1 d . . . . .
P2 P 0.83634(7) -0.07884(6) 0.88769(5) 0.0114(2) Uani 1 1 d . . . . .
N1 N 0.7058(2) -0.20761(18) 0.89372(17) 0.0129(7) Uani 1 1 d . . . . .
C1 C 0.5415(3) -0.2146(2) 0.8644(2) 0.0124(8) Uani 1 1 d . . . . .
C2 C 0.4577(3) -0.2569(2) 0.8813(2) 0.0155(9) Uani 1 1 d . . . . .
H2 H 0.4049 -0.2305 0.8478 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4474(3) -0.3359(2) 0.9450(2) 0.0163(9) Uani 1 1 d . . . . .
C4 C 0.5264(3) -0.3709(2) 0.9931(2) 0.0169(9) Uani 1 1 d . . . . .
H4 H 0.5218 -0.4243 1.0381 0.020 Uiso 1 1 calc R U . . .
C5 C 0.6106(3) -0.3314(2) 0.9781(2) 0.0155(9) Uani 1 1 d . . . . .
H5 H 0.6622 -0.3578 1.0131 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6226(3) -0.2529(2) 0.9124(2) 0.0139(9) Uani 1 1 d . . . . .
C7 C 0.3554(3) -0.3816(2) 0.9634(2) 0.0203(9) Uani 1 1 d . . . . .
H7A H 0.3285 -0.3777 1.0112 0.030 Uiso 1 1 calc R U . . .
H7B H 0.3666 -0.4430 0.9723 0.030 Uiso 1 1 calc R U . . .
H7C H 0.3116 -0.3534 0.9187 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7944(3) -0.2483(2) 0.9231(2) 0.0129(9) Uani 1 1 d . . . . .
C9 C 0.8183(3) -0.3369(2) 0.9439(2) 0.0148(9) Uani 1 1 d . . . . .
H9 H 0.7718 -0.3743 0.9407 0.018 Uiso 1 1 calc R U . . .
C10 C 0.9080(3) -0.3709(2) 0.9689(2) 0.0161(9) Uani 1 1 d . . . . .
H10 H 0.9216 -0.4313 0.9822 0.019 Uiso 1 1 calc R U . . .
C11 C 0.9790(3) -0.3195(2) 0.9752(2) 0.0145(9) Uani 1 1 d . . . . .
C12 C 0.9565(3) -0.2309(2) 0.9519(2) 0.0144(9) Uani 1 1 d . . . . .
H12 H 1.0040 -0.1937 0.9538 0.017 Uiso 1 1 calc R U . . .
C13 C 0.8668(3) -0.1948(2) 0.9261(2) 0.0131(9) Uani 1 1 d . . . . .
C14 C 1.0762(3) -0.3569(3) 1.0060(2) 0.0244(10) Uani 1 1 d . . . . .
H14A H 1.0799 -0.3710 1.0631 0.037 Uiso 1 1 calc R U . . .
H14B H 1.1226 -0.3139 0.9785 0.037 Uiso 1 1 calc R U . . .
H14C H 1.0892 -0.4100 0.9966 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4531(3) -0.0389(2) 0.8011(2) 0.0190(9) Uani 1 1 d . . . . .
H15 H 0.3949 -0.0709 0.8034 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4637(3) -0.0279(3) 0.8795(2) 0.0317(11) Uani 1 1 d . . . . .
H16A H 0.4732 -0.0854 0.9230 0.048 Uiso 1 1 calc R U . . .
H16B H 0.4069 0.0016 0.8889 0.048 Uiso 1 1 calc R U . . .
H16C H 0.5178 0.0072 0.8767 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4437(3) 0.0495(2) 0.7314(2) 0.0271(11) Uani 1 1 d . . . . .
H17A H 0.5030 0.0789 0.7245 0.041 Uiso 1 1 calc R U . . .
H17B H 0.3935 0.0854 0.7418 0.041 Uiso 1 1 calc R U . . .
H17C H 0.4287 0.0411 0.6830 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5414(3) -0.1060(3) 0.6906(2) 0.0181(9) Uani 1 1 d . . . . .
H18 H 0.5446 -0.0443 0.6512 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4489(3) -0.1394(3) 0.6755(2) 0.0289(11) Uani 1 1 d . . . . .
H19A H 0.4449 -0.2011 0.7108 0.043 Uiso 1 1 calc R U . . .
H19B H 0.4458 -0.1330 0.6202 0.043 Uiso 1 1 calc R U . . .
H19C H 0.3966 -0.1055 0.6859 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6247(3) -0.1574(3) 0.6748(2) 0.0271(10) Uani 1 1 d . . . . .
H20A H 0.6832 -0.1354 0.6855 0.041 Uiso 1 1 calc R U . . .
H20B H 0.6229 -0.1504 0.6192 0.041 Uiso 1 1 calc R U . . .
H20C H 0.6212 -0.2193 0.7094 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8246(3) -0.0493(2) 0.9739(2) 0.0159(9) Uani 1 1 d . . . . .
H21 H 0.8197 0.0159 0.9532 0.019 Uiso 1 1 calc R U . . .
C22 C 0.7338(3) -0.0831(3) 1.0174(2) 0.0258(10) Uani 1 1 d . . . . .
H22A H 0.6801 -0.0560 0.9818 0.039 Uiso 1 1 calc R U . . .
H22B H 0.7291 -0.0685 1.0639 0.039 Uiso 1 1 calc R U . . .
H22C H 0.7339 -0.1466 1.0344 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9091(3) -0.0802(2) 1.0306(2) 0.0185(9) Uani 1 1 d . . . . .
H23A H 0.9104 -0.1439 1.0580 0.028 Uiso 1 1 calc R U . . .
H23B H 0.9042 -0.0539 1.0696 0.028 Uiso 1 1 calc R U . . .
H23C H 0.9669 -0.0627 1.0005 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9389(3) -0.0239(2) 0.8321(2) 0.0149(9) Uani 1 1 d . . . . .
H24 H 0.9960 -0.0484 0.8663 0.018 Uiso 1 1 calc R U . . .
C25 C 0.9306(3) 0.0744(2) 0.8109(2) 0.0197(9) Uani 1 1 d . . . . .
H25A H 0.8745 0.0994 0.7779 0.030 Uiso 1 1 calc R U . . .
H25B H 0.9862 0.1017 0.7817 0.030 Uiso 1 1 calc R U . . .
H25C H 0.9258 0.0849 0.8596 0.030 Uiso 1 1 calc R U . . .
C26 C 0.9495(3) -0.0436(3) 0.7583(2) 0.0225(10) Uani 1 1 d . . . . .
H26A H 0.9550 -0.1069 0.7738 0.034 Uiso 1 1 calc R U . . .
H26B H 1.0058 -0.0171 0.7298 0.034 Uiso 1 1 calc R U . . .
H26C H 0.8943 -0.0195 0.7237 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6924(2) 0.0412(2) 0.7651(2) 0.0136(9) Uani 1 1 d . . . . .
C28 C 0.6893(2) 0.1273(2) 0.7234(2) 0.0121(8) Uani 1 1 d D . . . .
C29 C 0.6965(2) 0.1629(2) 0.6362(2) 0.0129(9) Uani 1 1 d . . . . .
C30 C 0.6943(3) 0.2531(2) 0.5904(2) 0.0141(9) Uani 1 1 d . . . . .
H30 H 0.6888 0.2925 0.6160 0.017 Uiso 1 1 calc R U . . .
C31 C 0.6999(3) 0.2852(3) 0.5089(2) 0.0187(9) Uani 1 1 d . . . . .
H31 H 0.6986 0.3466 0.4796 0.022 Uiso 1 1 calc R U . . .
C32 C 0.7072(3) 0.2309(2) 0.4682(2) 0.0141(9) Uani 1 1 d . . . . .
C33 C 0.7110(2) 0.1419(2) 0.5129(2) 0.0153(9) Uani 1 1 d . . . . .
H33 H 0.7175 0.1031 0.4867 0.018 Uiso 1 1 calc R U . . .
C34 C 0.7057(3) 0.1078(2) 0.5951(2) 0.0156(9) Uani 1 1 d . . . . .
H34 H 0.7084 0.0463 0.6240 0.019 Uiso 1 1 calc R U . . .
C35 C 0.7071(3) 0.2679(3) 0.3789(2) 0.0226(10) Uani 1 1 d . . . . .
H35A H 0.6423 0.2779 0.3589 0.034 Uiso 1 1 calc R U . . .
H35B H 0.7403 0.2267 0.3609 0.034 Uiso 1 1 calc R U . . .
H35C H 0.7386 0.3234 0.3588 0.034 Uiso 1 1 calc R U . . .
B1 B 0.6789(4) 0.1798(3) 0.7756(3) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
O1 O 0.6835(17) 0.1396(7) 0.8576(2) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
O2 O 0.6608(8) 0.2691(3) 0.7510(5) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
C36 C 0.6449(7) 0.2014(6) 0.8896(5) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
C37 C 0.5417(7) 0.1860(8) 0.9018(7) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
H37A H 0.5108 0.2002 0.8504 0.036 Uiso 0.474(18) 1 calc R U P A 1
H37B H 0.5141 0.2232 0.9270 0.036 Uiso 0.474(18) 1 calc R U P A 1
H37C H 0.5332 0.1247 0.9360 0.036 Uiso 0.474(18) 1 calc R U P A 1
C38 C 0.6916(9) 0.1819(9) 0.9693(6) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
H38A H 0.6790 0.1223 1.0059 0.036 Uiso 0.474(18) 1 calc R U P A 1
H38B H 0.6666 0.2233 0.9911 0.036 Uiso 0.474(18) 1 calc R U P A 1
H38C H 0.7595 0.1876 0.9624 0.036 Uiso 0.474(18) 1 calc R U P A 1
C39 C 0.6658(8) 0.2906(5) 0.8207(6) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
C40 C 0.7655(9) 0.3197(7) 0.8241(6) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
H40A H 0.8104 0.2702 0.8349 0.036 Uiso 0.474(18) 1 calc R U P A 1
H40B H 0.7697 0.3412 0.8664 0.036 Uiso 0.474(18) 1 calc R U P A 1
H40C H 0.7799 0.3665 0.7732 0.036 Uiso 0.474(18) 1 calc R U P A 1
C41 C 0.5958(11) 0.3647(6) 0.8107(6) 0.0241(5) Uani 0.474(18) 1 d D . P A 1
H41A H 0.6124 0.4166 0.7645 0.036 Uiso 0.474(18) 1 calc R U P A 1
H41B H 0.5967 0.3775 0.8583 0.036 Uiso 0.474(18) 1 calc R U P A 1
H41C H 0.5329 0.3480 0.8029 0.036 Uiso 0.474(18) 1 calc R U P A 1
B1A B 0.6789(4) 0.1798(3) 0.7756(3) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
O1A O 0.6797(15) 0.1391(7) 0.8576(2) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
O2A O 0.6747(7) 0.2702(2) 0.7480(5) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
C36A C 0.6572(6) 0.2077(6) 0.8863(5) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
C37A C 0.5527(6) 0.2093(7) 0.8985(6) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
H37D H 0.5203 0.2297 0.8471 0.036 Uiso 0.526(18) 1 calc R U P A 2
H37E H 0.5361 0.2488 0.9247 0.036 Uiso 0.526(18) 1 calc R U P A 2
H37F H 0.5337 0.1504 0.9318 0.036 Uiso 0.526(18) 1 calc R U P A 2
C38A C 0.7133(8) 0.1861(8) 0.9624(5) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
H38D H 0.6950 0.1299 1.0022 0.036 Uiso 0.526(18) 1 calc R U P A 2
H38E H 0.7006 0.2318 0.9825 0.036 Uiso 0.526(18) 1 calc R U P A 2
H38F H 0.7804 0.1829 0.9516 0.036 Uiso 0.526(18) 1 calc R U P A 2
C39A C 0.6902(7) 0.2916(5) 0.8168(5) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
C40A C 0.7958(8) 0.3044(6) 0.8191(5) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
H40D H 0.8308 0.2513 0.8223 0.036 Uiso 0.526(18) 1 calc R U P A 2
H40E H 0.8107 0.3166 0.8655 0.036 Uiso 0.526(18) 1 calc R U P A 2
H40F H 0.8132 0.3535 0.7708 0.036 Uiso 0.526(18) 1 calc R U P A 2
C41A C 0.6347(10) 0.3742(5) 0.8071(5) 0.0241(5) Uani 0.526(18) 1 d D . P A 2
H41D H 0.6652 0.4245 0.7681 0.036 Uiso 0.526(18) 1 calc R U P A 2
H41E H 0.6319 0.3799 0.8581 0.036 Uiso 0.526(18) 1 calc R U P A 2
H41F H 0.5710 0.3719 0.7887 0.036 Uiso 0.526(18) 1 calc R U P A 2
Ir1B Ir 0.79898(2) 0.71518(2) 0.53495(2) 0.01057(5) Uani 1 1 d . . . . .
P1B P 0.93982(7) 0.75924(6) 0.56090(5) 0.0125(2) Uani 1 1 d . . . . .
P2B P 0.66393(7) 0.64277(6) 0.54476(5) 0.0111(2) Uani 1 1 d . . . . .
O1B O 0.81382(19) 0.64542(16) 0.35931(14) 0.0212(6) Uani 1 1 d . . . . .
O2B O 0.82455(19) 0.74991(16) 0.23291(14) 0.0211(6) Uani 1 1 d . . . . .
N1B N 0.7965(2) 0.65165(18) 0.65708(16) 0.0122(7) Uani 1 1 d . . . . .
C1B C 0.9592(3) 0.6837(2) 0.6633(2) 0.0129(8) Uani 1 1 d . . . . .
C2B C 1.0441(3) 0.6691(2) 0.7030(2) 0.0166(9) Uani 1 1 d . . . . .
H2B H 1.0948 0.7041 0.6773 0.020 Uiso 1 1 calc R U . . .
C3B C 1.0587(3) 0.6053(2) 0.7795(2) 0.0151(9) Uani 1 1 d . . . . .
C4B C 0.9827(3) 0.5547(2) 0.8132(2) 0.0174(9) Uani 1 1 d . . . . .
H4B H 0.9904 0.5091 0.8644 0.021 Uiso 1 1 calc R U . . .
C5B C 0.8966(3) 0.5677(2) 0.7756(2) 0.0170(9) Uani 1 1 d . . . . .
H5B H 0.8472 0.5308 0.8011 0.020 Uiso 1 1 calc R U . . .
C6B C 0.8806(3) 0.6346(2) 0.7003(2) 0.0130(9) Uani 1 1 d . . . . .
C7B C 1.1518(3) 0.5910(3) 0.8224(2) 0.0208(10) Uani 1 1 d . . . . .
H7BA H 1.2026 0.6063 0.7838 0.031 Uiso 1 1 calc R U . . .
H7BB H 1.1604 0.5296 0.8588 0.031 Uiso 1 1 calc R U . . .
H7BC H 1.1529 0.6280 0.8525 0.031 Uiso 1 1 calc R U . . .
C8B C 0.7097(3) 0.6254(2) 0.6942(2) 0.0143(9) Uani 1 1 d . . . . .
C9B C 0.6889(3) 0.6144(2) 0.7723(2) 0.0150(9) Uani 1 1 d . . . . .
H9B H 0.7369 0.6210 0.8049 0.018 Uiso 1 1 calc R U . . .
C10B C 0.6010(3) 0.5945(2) 0.8027(2) 0.0166(9) Uani 1 1 d . . . . .
H10B H 0.5897 0.5875 0.8558 0.020 Uiso 1 1 calc R U . . .
C11B C 0.5275(3) 0.5839(2) 0.7578(2) 0.0160(9) Uani 1 1 d . . . . .
C12B C 0.5476(3) 0.5962(2) 0.6804(2) 0.0150(9) Uani 1 1 d . . . . .
H12B H 0.4990 0.5899 0.6483 0.018 Uiso 1 1 calc R U . . .
C13B C 0.6356(2) 0.6175(2) 0.6476(2) 0.0112(8) Uani 1 1 d . . . . .
C14B C 0.4306(3) 0.5604(3) 0.7911(2) 0.0259(10) Uani 1 1 d . . . . .
H14D H 0.4312 0.4983 0.8261 0.039 Uiso 1 1 calc R U . . .
H14E H 0.3857 0.5724 0.7475 0.039 Uiso 1 1 calc R U . . .
H14F H 0.4121 0.5954 0.8213 0.039 Uiso 1 1 calc R U . . .
C15B C 1.0424(3) 0.7441(2) 0.5057(2) 0.0192(9) Uani 1 1 d . . . . .
H15B H 1.1003 0.7432 0.5365 0.023 Uiso 1 1 calc R U . . .
C16B C 1.0382(3) 0.6566(3) 0.4992(2) 0.0295(11) Uani 1 1 d . . . . .
H16D H 1.0326 0.6104 0.5523 0.044 Uiso 1 1 calc R U . . .
H16E H 1.0956 0.6455 0.4745 0.044 Uiso 1 1 calc R U . . .
H16F H 0.9838 0.6574 0.4667 0.044 Uiso 1 1 calc R U . . .
C17B C 1.0477(3) 0.8189(3) 0.4239(2) 0.0246(10) Uani 1 1 d . . . . .
H17D H 0.9890 0.8243 0.3946 0.037 Uiso 1 1 calc R U . . .
H17E H 1.1002 0.8069 0.3946 0.037 Uiso 1 1 calc R U . . .
H17F H 1.0572 0.8736 0.4302 0.037 Uiso 1 1 calc R U . . .
C18B C 0.9440(3) 0.8710(2) 0.5573(2) 0.0191(9) Uani 1 1 d . . . . .
H18B H 0.9396 0.9117 0.5002 0.023 Uiso 1 1 calc R U . . .
C19B C 1.0352(3) 0.8888(3) 0.5903(2) 0.0234(10) Uani 1 1 d . . . . .
H19D H 1.0406 0.8519 0.6471 0.035 Uiso 1 1 calc R U . . .
H19E H 1.0346 0.9503 0.5825 0.035 Uiso 1 1 calc R U . . .
H19F H 1.0886 0.8756 0.5626 0.035 Uiso 1 1 calc R U . . .
C20B C 0.8587(3) 0.8913(3) 0.5976(2) 0.0278(10) Uani 1 1 d . . . . .
H20D H 0.8017 0.8814 0.5735 0.042 Uiso 1 1 calc R U . . .
H20E H 0.8582 0.9524 0.5911 0.042 Uiso 1 1 calc R U . . .
H20F H 0.8609 0.8532 0.6542 0.042 Uiso 1 1 calc R U . . .
C21B C 0.6804(3) 0.5373(2) 0.5356(2) 0.0159(9) Uani 1 1 d . . . . .
H21B H 0.6837 0.5497 0.4778 0.019 Uiso 1 1 calc R U . . .
C22B C 0.7734(3) 0.4921(3) 0.5735(2) 0.0248(10) Uani 1 1 d . . . . .
H22D H 0.8250 0.5289 0.5466 0.037 Uiso 1 1 calc R U . . .
H22E H 0.7810 0.4359 0.5687 0.037 Uiso 1 1 calc R U . . .
H22F H 0.7741 0.4825 0.6297 0.037 Uiso 1 1 calc R U . . .
C23B C 0.5990(3) 0.4774(2) 0.5698(2) 0.0194(9) Uani 1 1 d . . . . .
H23D H 0.6020 0.4542 0.6278 0.029 Uiso 1 1 calc R U . . .
H23E H 0.6035 0.4291 0.5523 0.029 Uiso 1 1 calc R U . . .
H23F H 0.5394 0.5107 0.5511 0.029 Uiso 1 1 calc R U . . .
C24B C 0.5584(3) 0.6978(2) 0.4863(2) 0.0151(9) Uani 1 1 d . . . . .
H24B H 0.5037 0.6616 0.5107 0.018 Uiso 1 1 calc R U . . .
C25B C 0.5667(3) 0.7058(3) 0.4006(2) 0.0189(9) Uani 1 1 d . . . . .
H25D H 0.6214 0.7394 0.3761 0.028 Uiso 1 1 calc R U . . .
H25E H 0.5099 0.7358 0.3707 0.028 Uiso 1 1 calc R U . . .
H25F H 0.5740 0.6475 0.4001 0.028 Uiso 1 1 calc R U . . .
C26B C 0.5414(3) 0.7861(2) 0.4902(2) 0.0208(10) Uani 1 1 d . . . . .
H26D H 0.5334 0.7784 0.5456 0.031 Uiso 1 1 calc R U . . .
H26E H 0.4846 0.8149 0.4597 0.031 Uiso 1 1 calc R U . . .
H26F H 0.5951 0.8221 0.4679 0.031 Uiso 1 1 calc R U . . .
C27B C 0.8023(2) 0.7670(2) 0.4280(2) 0.0128(9) Uani 1 1 d . . . . .
C28B C 0.8072(2) 0.8019(2) 0.3492(2) 0.0125(8) Uani 1 1 d . . . . .
C29B C 0.8042(2) 0.8985(2) 0.3057(2) 0.0127(9) Uani 1 1 d . . . . .
C30B C 0.8093(3) 0.9384(2) 0.2230(2) 0.0143(9) Uani 1 1 d . . . . .
H30B H 0.8134 0.9034 0.1930 0.017 Uiso 1 1 calc R U . . .
C31B C 0.8084(3) 1.0282(2) 0.1848(2) 0.0169(9) Uani 1 1 d . . . . .
H31B H 0.8117 1.0535 0.1286 0.020 Uiso 1 1 calc R U . . .
C32B C 0.8028(3) 1.0829(2) 0.2250(2) 0.0163(9) Uani 1 1 d . . . . .
C33B C 0.7958(3) 1.0434(2) 0.3070(2) 0.0168(9) Uani 1 1 d . . . . .
H33B H 0.7906 1.0789 0.3365 0.020 Uiso 1 1 calc R U . . .
C34B C 0.7961(3) 0.9536(2) 0.3467(2) 0.0148(9) Uani 1 1 d . . . . .
H34B H 0.7908 0.9287 0.4028 0.018 Uiso 1 1 calc R U . . .
C35B C 0.8078(3) 1.1804(2) 0.1832(2) 0.0262(10) Uani 1 1 d . . . . .
H35D H 0.8732 1.1965 0.1809 0.039 Uiso 1 1 calc R U . . .
H35E H 0.7710 1.2087 0.2123 0.039 Uiso 1 1 calc R U . . .
H35F H 0.7822 1.1994 0.1293 0.039 Uiso 1 1 calc R U . . .
C36B C 0.8431(3) 0.5991(2) 0.3095(2) 0.0239(10) Uani 1 1 d . . . . .
C37B C 0.9481(3) 0.5814(3) 0.3201(3) 0.0333(11) Uani 1 1 d . . . . .
H37G H 0.9794 0.6369 0.3014 0.050 Uiso 1 1 calc R U . . .
H37H H 0.9697 0.5479 0.2893 0.050 Uiso 1 1 calc R U . . .
H37I H 0.9632 0.5479 0.3763 0.050 Uiso 1 1 calc R U . . .
C38B C 0.7916(3) 0.5145(3) 0.3371(2) 0.0326(11) Uani 1 1 d . . . . .
H38G H 0.8089 0.4783 0.3923 0.049 Uiso 1 1 calc R U . . .
H38H H 0.8088 0.4829 0.3037 0.049 Uiso 1 1 calc R U . . .
H38I H 0.7238 0.5278 0.3330 0.049 Uiso 1 1 calc R U . . .
C39B C 0.8135(3) 0.6667(2) 0.2256(2) 0.0231(10) Uani 1 1 d . . . . .
C40B C 0.7099(3) 0.6646(3) 0.2052(3) 0.0372(12) Uani 1 1 d . . . . .
H40G H 0.6709 0.6676 0.2482 0.056 Uiso 1 1 calc R U . . .
H40H H 0.6992 0.6104 0.1986 0.056 Uiso 1 1 calc R U . . .
H40I H 0.6935 0.7146 0.1558 0.056 Uiso 1 1 calc R U . . .
C41B C 0.8745(3) 0.6637(3) 0.1590(2) 0.0359(12) Uani 1 1 d . . . . .
H41G H 0.8482 0.7050 0.1081 0.054 Uiso 1 1 calc R U . . .
H41H H 0.8766 0.6046 0.1599 0.054 Uiso 1 1 calc R U . . .
H41I H 0.9381 0.6796 0.1657 0.054 Uiso 1 1 calc R U . . .
B1B B 0.8158(3) 0.7339(3) 0.3129(3) 0.0161(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.2871(10) . ?
Ir1 P2 2.2866(9) . ?
Ir1 N1 2.072(3) . ?
Ir1 C27 1.807(4) . ?
P1 C1 1.824(4) . ?
P1 C15 1.839(4) . ?
P1 C18 1.833(4) . ?
P2 C13 1.813(4) . ?
P2 C21 1.842(4) . ?
P2 C24 1.841(4) . ?
N1 C6 1.403(5) . ?
N1 C8 1.412(4) . ?
C1 C2 1.388(5) . ?
C1 C6 1.424(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(5) . ?
C3 C4 1.393(5) . ?
C3 C7 1.517(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.400(5) . ?
C8 C13 1.412(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(5) . ?
C11 C12 1.390(5) . ?
C11 C14 1.513(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(6) . ?
C15 C17 1.524(5) . ?
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 H18 1.0000 . ?
C18 C19 1.524(5) . ?
C18 C20 1.528(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.528(5) . ?
C21 C23 1.530(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(5) . ?
C24 C26 1.524(5) . ?
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 1.334(5) . ?
C28 C29 1.477(5) . ?
C28 B1 1.539(6) . ?
C29 C30 1.404(5) . ?
C29 C34 1.405(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(5) . ?
C32 C33 1.384(5) . ?
C32 C35 1.507(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
B1 O1 1.386(6) . ?
B1 O2 1.389(6) . ?
O1 C36 1.465(6) . ?
O2 C39 1.465(5) . ?
C36 C37 1.507(7) . ?
C36 C38 1.521(6) . ?
C36 C39 1.565(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.534(7) . ?
C39 C41 1.508(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O1A C36A 1.465(6) . ?
O2A C39A 1.464(5) . ?
C36A C37A 1.508(7) . ?
C36A C38A 1.521(6) . ?
C36A C39A 1.565(6) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A C40A 1.535(7) . ?
C39A C41A 1.508(6) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
Ir1B P1B 2.2883(10) . ?
Ir1B P2B 2.2906(9) . ?
Ir1B N1B 2.068(3) . ?
Ir1B C27B 1.808(4) . ?
P1B C1B 1.817(4) . ?
P1B C15B 1.842(4) . ?
P1B C18B 1.846(4) . ?
P2B C13B 1.813(3) . ?
P2B C21B 1.841(4) . ?
P2B C24B 1.838(4) . ?
O1B C36B 1.464(4) . ?
O1B B1B 1.384(5) . ?
O2B C39B 1.465(4) . ?
O2B B1B 1.392(5) . ?
N1B C6B 1.398(4) . ?
N1B C8B 1.412(5) . ?
C1B C2B 1.380(5) . ?
C1B C6B 1.423(5) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.396(5) . ?
C3B C4B 1.391(5) . ?
C3B C7B 1.510(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.379(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.403(5) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.405(5) . ?
C8B C13B 1.409(5) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.370(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.399(5) . ?
C11B C12B 1.383(5) . ?
C11B C14B 1.514(5) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.389(5) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15B 1.0000 . ?
C15B C16B 1.518(5) . ?
C15B C17B 1.530(5) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18B 1.0000 . ?
C18B C19B 1.530(5) . ?
C18B C20B 1.517(5) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21B 1.0000 . ?
C21B C22B 1.524(5) . ?
C21B C23B 1.531(5) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24B 1.0000 . ?
C24B C25B 1.531(5) . ?
C24B C26B 1.515(5) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.332(5) . ?
C28B C29B 1.489(5) . ?
C28B B1B 1.529(6) . ?
C29B C30B 1.400(5) . ?
C29B C34B 1.403(5) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.381(5) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.385(5) . ?
C32B C33B 1.389(5) . ?
C32B C35B 1.506(5) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.384(5) . ?
C34B H34B 0.9500 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C37B 1.513(6) . ?
C36B C38B 1.523(5) . ?
C36B C39B 1.552(5) . ?
C37B H37G 0.9800 . ?
C37B H37H 0.9800 . ?
C37B H37I 0.9800 . ?
C38B H38G 0.9800 . ?
C38B H38H 0.9800 . ?
C38B H38I 0.9800 . ?
C39B C40B 1.533(6) . ?
C39B C41B 1.514(5) . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
C41B H41G 0.9800 . ?
C41B H41H 0.9800 . ?
C41B H41I 0.9800 . ?

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
P2 Ir1 P1 164.84(3) . . ?
N1 Ir1 P1 83.34(8) . . ?
N1 Ir1 P2 82.52(8) . . ?
C27 Ir1 P1 97.67(11) . . ?
C27 Ir1 P2 96.43(11) . . ?
C27 Ir1 N1 178.88(14) . . ?
C1 P1 Ir1 100.34(12) . . ?
C1 P1 C15 105.91(17) . . ?
C1 P1 C18 109.25(17) . . ?
C15 P1 Ir1 116.56(13) . . ?
C18 P1 Ir1 117.69(13) . . ?
C18 P1 C15 106.22(18) . . ?
C13 P2 Ir1 100.18(13) . . ?
C13 P2 C21 106.84(17) . . ?
C13 P2 C24 106.13(17) . . ?
C21 P2 Ir1 114.26(12) . . ?
C24 P2 Ir1 121.08(12) . . ?
C24 P2 C21 106.98(17) . . ?
C6 N1 Ir1 118.8(2) . . ?
C6 N1 C8 122.5(3) . . ?
C8 N1 Ir1 118.6(2) . . ?
C2 C1 P1 124.2(3) . . ?
C2 C1 C6 120.1(3) . . ?
C6 C1 P1 115.3(3) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(3) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 116.2(3) . . ?
C2 C3 C7 122.7(3) . . ?
C4 C3 C7 121.1(3) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
N1 C6 C1 118.4(3) . . ?
C5 C6 N1 125.2(3) . . ?
C5 C6 C1 116.3(3) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C13 117.8(3) . . ?
C9 C8 N1 125.0(3) . . ?
C9 C8 C13 117.1(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(4) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C14 122.4(3) . . ?
C12 C11 C10 116.8(3) . . ?
C12 C11 C14 120.8(3) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.3(3) . . ?
C13 C12 H12 118.8 . . ?
C8 C13 P2 115.6(3) . . ?
C12 C13 P2 124.0(3) . . ?
C12 C13 C8 120.3(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 108.5 . . ?
C16 C15 P1 109.2(3) . . ?
C16 C15 H15 108.5 . . ?
C17 C15 P1 111.2(3) . . ?
C17 C15 H15 108.5 . . ?
C17 C15 C16 111.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 107.0 . . ?
C19 C18 P1 115.0(3) . . ?
C19 C18 H18 107.0 . . ?
C19 C18 C20 110.9(3) . . ?
C20 C18 P1 109.7(3) . . ?
C20 C18 H18 107.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 107.4 . . ?
C22 C21 P2 110.1(3) . . ?
C22 C21 H21 107.4 . . ?
C22 C21 C23 111.0(3) . . ?
C23 C21 P2 113.3(3) . . ?
C23 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 108.3 . . ?
C25 C24 P2 111.4(3) . . ?
C25 C24 H24 108.3 . . ?
C26 C24 P2 109.0(3) . . ?
C26 C24 H24 108.3 . . ?
C26 C24 C25 111.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Ir1 178.2(3) . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 B1 113.1(3) . . ?
C29 C28 B1 126.8(3) . . ?
C30 C29 C28 121.7(3) . . ?
C30 C29 C34 116.9(3) . . ?
C34 C29 C28 121.4(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.2(4) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C35 121.0(3) . . ?
C33 C32 C31 117.3(3) . . ?
C33 C32 C35 121.7(3) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 B1 C28 121.7(6) . . ?
O1 B1 O2 110.7(7) . . ?
O2 B1 C28 127.6(5) . . ?
B1 O1 C36 108.1(7) . . ?
B1 O2 C39 108.1(6) . . ?
O1 C36 C37 106.9(11) . . ?
O1 C36 C38 108.9(8) . . ?
O1 C36 C39 101.1(7) . . ?
C37 C36 C38 109.0(7) . . ?
C37 C36 C39 113.3(7) . . ?
C38 C36 C39 116.8(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C36 102.0(6) . . ?
O2 C39 C40 106.8(7) . . ?
O2 C39 C41 109.1(6) . . ?
C40 C39 C36 113.4(7) . . ?
C41 C39 C36 115.2(7) . . ?
C41 C39 C40 109.7(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1A C36A C37A 107.2(10) . . ?
O1A C36A C38A 107.7(8) . . ?
O1A C36A C39A 102.6(7) . . ?
C37A C36A C38A 113.0(7) . . ?
C37A C36A C39A 113.0(6) . . ?
C38A C36A C39A 112.5(7) . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
O2A C39A C36A 101.7(6) . . ?
O2A C39A C40A 105.9(6) . . ?
O2A C39A C41A 110.0(6) . . ?
C40A C39A C36A 113.5(6) . . ?
C41A C39A C36A 114.4(7) . . ?
C41A C39A C40A 110.6(6) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
P1B Ir1B P2B 163.86(3) . . ?
N1B Ir1B P1B 82.66(8) . . ?
N1B Ir1B P2B 81.87(8) . . ?
C27B Ir1B P1B 97.80(11) . . ?
C27B Ir1B P2B 97.49(11) . . ?
C27B Ir1B N1B 177.92(14) . . ?
C1B P1B Ir1B 100.47(12) . . ?
C1B P1B C15B 106.24(17) . . ?
C1B P1B C18B 107.66(17) . . ?
C15B P1B Ir1B 117.53(13) . . ?
C15B P1B C18B 106.07(18) . . ?
C18B P1B Ir1B 117.78(13) . . ?
C13B P2B Ir1B 100.12(12) . . ?
C13B P2B C21B 106.24(17) . . ?
C13B P2B C24B 106.42(16) . . ?
C21B P2B Ir1B 114.46(13) . . ?
C24B P2B Ir1B 121.38(12) . . ?
C24B P2B C21B 106.74(17) . . ?
B1B O1B C36B 107.3(3) . . ?
B1B O2B C39B 106.9(3) . . ?
C6B N1B Ir1B 119.3(2) . . ?
C6B N1B C8B 122.0(3) . . ?
C8B N1B Ir1B 118.7(2) . . ?
C2B C1B P1B 124.3(3) . . ?
C2B C1B C6B 120.6(3) . . ?
C6B C1B P1B 115.0(3) . . ?
C1B C2B H2B 118.6 . . ?
C1B C2B C3B 122.8(4) . . ?
C3B C2B H2B 118.6 . . ?
C2B C3B C7B 122.1(3) . . ?
C4B C3B C2B 115.9(3) . . ?
C4B C3B C7B 122.1(3) . . ?
C3B C4B H4B 118.5 . . ?
C5B C4B C3B 123.0(3) . . ?
C5B C4B H4B 118.5 . . ?
C4B C5B H5B 119.4 . . ?
C4B C5B C6B 121.1(4) . . ?
C6B C5B H5B 119.4 . . ?
N1B C6B C1B 118.2(3) . . ?
N1B C6B C5B 125.2(3) . . ?
C5B C6B C1B 116.4(3) . . ?
C3B C7B H7BA 109.5 . . ?
C3B C7B H7BB 109.5 . . ?
C3B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C9B C8B N1B 124.8(3) . . ?
C9B C8B C13B 117.1(3) . . ?
C13B C8B N1B 117.8(3) . . ?
C8B C9B H9B 119.2 . . ?
C10B C9B C8B 121.5(4) . . ?
C10B C9B H9B 119.2 . . ?
C9B C10B H10B 119.0 . . ?
C9B C10B C11B 121.9(4) . . ?
C11B C10B H10B 119.0 . . ?
C10B C11B C14B 122.3(3) . . ?
C12B C11B C10B 116.6(3) . . ?
C12B C11B C14B 121.1(3) . . ?
C11B C12B H12B 118.5 . . ?
C11B C12B C13B 122.9(3) . . ?
C13B C12B H12B 118.5 . . ?
C8B C13B P2B 115.0(3) . . ?
C12B C13B P2B 125.0(3) . . ?
C12B C13B C8B 119.9(3) . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
P1B C15B H15B 108.3 . . ?
C16B C15B P1B 108.9(3) . . ?
C16B C15B H15B 108.3 . . ?
C16B C15B C17B 111.4(3) . . ?
C17B C15B P1B 111.5(3) . . ?
C17B C15B H15B 108.3 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
P1B C18B H18B 106.9 . . ?
C19B C18B P1B 114.0(3) . . ?
C19B C18B H18B 106.9 . . ?
C20B C18B P1B 109.9(3) . . ?
C20B C18B H18B 106.9 . . ?
C20B C18B C19B 111.8(3) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
P2B C21B H21B 107.5 . . ?
C22B C21B P2B 110.3(3) . . ?
C22B C21B H21B 107.5 . . ?
C22B C21B C23B 111.0(3) . . ?
C23B C21B P2B 112.9(3) . . ?
C23B C21B H21B 107.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
P2B C24B H24B 108.1 . . ?
C25B C24B P2B 111.2(3) . . ?
C25B C24B H24B 108.1 . . ?
C26B C24B P2B 109.6(3) . . ?
C26B C24B H24B 108.1 . . ?
C26B C24B C25B 111.6(3) . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B Ir1B 177.2(3) . . ?
C27B C28B C29B 119.8(3) . . ?
C27B C28B B1B 113.4(3) . . ?
C29B C28B B1B 126.8(3) . . ?
C30B C29B C28B 122.0(3) . . ?
C30B C29B C34B 117.1(3) . . ?
C34B C29B C28B 120.9(3) . . ?
C29B C30B H30B 119.8 . . ?
C31B C30B C29B 120.5(4) . . ?
C31B C30B H30B 119.8 . . ?
C30B C31B H31B 118.7 . . ?
C30B C31B C32B 122.7(4) . . ?
C32B C31B H31B 118.7 . . ?
C31B C32B C33B 116.9(3) . . ?
C31B C32B C35B 122.3(3) . . ?
C33B C32B C35B 120.8(4) . . ?
C32B C33B H33B 119.2 . . ?
C34B C33B C32B 121.6(4) . . ?
C34B C33B H33B 119.2 . . ?
C29B C34B H34B 119.4 . . ?
C33B C34B C29B 121.3(3) . . ?
C33B C34B H34B 119.4 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O1B C36B C37B 107.3(3) . . ?
O1B C36B C38B 107.9(3) . . ?
O1B C36B C39B 101.6(3) . . ?
C37B C36B C38B 111.3(3) . . ?
C37B C36B C39B 113.4(3) . . ?
C38B C36B C39B 114.5(4) . . ?
C36B C37B H37G 109.5 . . ?
C36B C37B H37H 109.5 . . ?
C36B C37B H37I 109.5 . . ?
H37G C37B H37H 109.5 . . ?
H37G C37B H37I 109.5 . . ?
H37H C37B H37I 109.5 . . ?
C36B C38B H38G 109.5 . . ?
C36B C38B H38H 109.5 . . ?
C36B C38B H38I 109.5 . . ?
H38G C38B H38H 109.5 . . ?
H38G C38B H38I 109.5 . . ?
H38H C38B H38I 109.5 . . ?
O2B C39B C36B 102.4(3) . . ?
O2B C39B C40B 106.4(3) . . ?
O2B C39B C41B 109.0(3) . . ?
C40B C39B C36B 113.7(3) . . ?
C41B C39B C36B 114.8(4) . . ?
C41B C39B C40B 109.9(4) . . ?
C39B C40B H40G 109.5 . . ?
C39B C40B H40H 109.5 . . ?
C39B C40B H40I 109.5 . . ?
H40G C40B H40H 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
C39B C41B H41G 109.5 . . ?
C39B C41B H41H 109.5 . . ?
C39B C41B H41I 109.5 . . ?
H41G C41B H41H 109.5 . . ?
H41G C41B H41I 109.5 . . ?
H41H C41B H41I 109.5 . . ?
O1B B1B O2B 111.5(3) . . ?
O1B B1B C28B 121.6(3) . . ?
O2B B1B C28B 126.9(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 C1 C2 165.3(3) . . . . ?
Ir1 P1 C1 C6 -8.0(3) . . . . ?
Ir1 P1 C15 C16 -41.6(3) . . . . ?
Ir1 P1 C15 C17 81.2(3) . . . . ?
Ir1 P1 C18 C19 171.3(2) . . . . ?
Ir1 P1 C18 C20 45.6(3) . . . . ?
Ir1 P2 C13 C8 -13.1(3) . . . . ?
Ir1 P2 C13 C12 162.4(3) . . . . ?
Ir1 P2 C21 C22 36.1(3) . . . . ?
Ir1 P2 C21 C23 161.1(2) . . . . ?
Ir1 P2 C24 C25 78.8(3) . . . . ?
Ir1 P2 C24 C26 -44.6(3) . . . . ?
Ir1 N1 C6 C1 19.7(4) . . . . ?
Ir1 N1 C6 C5 -156.3(3) . . . . ?
Ir1 N1 C8 C9 -154.8(3) . . . . ?
Ir1 N1 C8 C13 20.0(4) . . . . ?
P1 C1 C2 C3 -171.8(3) . . . . ?
P1 C1 C6 N1 -5.8(4) . . . . ?
P1 C1 C6 C5 170.5(3) . . . . ?
N1 C8 C9 C10 177.1(3) . . . . ?
N1 C8 C13 P2 -2.2(4) . . . . ?
N1 C8 C13 C12 -177.8(3) . . . . ?
C1 P1 C15 C16 69.0(3) . . . . ?
C1 P1 C15 C17 -168.2(3) . . . . ?
C1 P1 C18 C19 57.8(3) . . . . ?
C1 P1 C18 C20 -67.9(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C7 179.7(4) . . . . ?
C2 C1 C6 N1 -179.4(3) . . . . ?
C2 C1 C6 C5 -3.1(5) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 N1 178.8(3) . . . . ?
C4 C5 C6 C1 2.8(5) . . . . ?
C6 N1 C8 C9 27.8(5) . . . . ?
C6 N1 C8 C13 -157.4(3) . . . . ?
C6 C1 C2 C3 1.2(6) . . . . ?
C7 C3 C4 C5 180.0(4) . . . . ?
C8 N1 C6 C1 -163.0(3) . . . . ?
C8 N1 C6 C5 21.1(5) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C8 C13 P2 173.0(3) . . . . ?
C9 C8 C13 C12 -2.6(5) . . . . ?
C9 C10 C11 C12 -2.6(5) . . . . ?
C9 C10 C11 C14 177.2(3) . . . . ?
C10 C11 C12 C13 2.2(5) . . . . ?
C11 C12 C13 P2 -174.8(3) . . . . ?
C11 C12 C13 C8 0.4(5) . . . . ?
C13 P2 C21 C22 -73.7(3) . . . . ?
C13 P2 C21 C23 51.3(3) . . . . ?
C13 P2 C24 C25 -168.3(3) . . . . ?
C13 P2 C24 C26 68.3(3) . . . . ?
C13 C8 C9 C10 2.3(5) . . . . ?
C14 C11 C12 C13 -177.6(3) . . . . ?
C15 P1 C1 C2 43.6(4) . . . . ?
C15 P1 C1 C6 -129.7(3) . . . . ?
C15 P1 C18 C19 -56.0(3) . . . . ?
C15 P1 C18 C20 178.3(3) . . . . ?
C18 P1 C1 C2 -70.4(4) . . . . ?
C18 P1 C1 C6 116.3(3) . . . . ?
C18 P1 C15 C16 -174.9(3) . . . . ?
C18 P1 C15 C17 -52.1(3) . . . . ?
C21 P2 C13 C8 106.3(3) . . . . ?
C21 P2 C13 C12 -78.3(3) . . . . ?
C21 P2 C24 C25 -54.5(3) . . . . ?
C21 P2 C24 C26 -177.9(3) . . . . ?
C24 P2 C13 C8 -139.8(3) . . . . ?
C24 P2 C13 C12 35.7(3) . . . . ?
C24 P2 C21 C22 172.9(3) . . . . ?
C24 P2 C21 C23 -62.1(3) . . . . ?
C27 C28 C29 C30 -179.4(3) . . . . ?
C27 C28 C29 C34 0.7(5) . . . . ?
C27 C28 B1 O1 6.8(13) . . . . ?
C27 C28 B1 O2 -170.4(7) . . . . ?
C28 C29 C30 C31 -179.1(3) . . . . ?
C28 C29 C34 C33 179.0(3) . . . . ?
C28 B1 O1 C36 -163.8(9) . . . . ?
C28 B1 O2 C39 -174.8(6) . . . . ?
C29 C28 B1 O1 -172.5(12) . . . . ?
C29 C28 B1 O2 10.2(9) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C30 C29 C34 C33 -0.9(5) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C30 C31 C32 C35 176.1(3) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C33 C34 C29 -0.2(6) . . . . ?
C34 C29 C30 C31 0.7(5) . . . . ?
C35 C32 C33 C34 -176.3(3) . . . . ?
B1 C28 C29 C30 -0.1(6) . . . . ?
B1 C28 C29 C34 180.0(4) . . . . ?
B1 O1 C36 C37 91.2(15) . . . . ?
B1 O1 C36 C38 -151.1(13) . . . . ?
B1 O1 C36 C39 -27.6(16) . . . . ?
B1 O2 C39 C36 -24.1(9) . . . . ?
B1 O2 C39 C40 95.1(8) . . . . ?
B1 O2 C39 C41 -146.4(8) . . . . ?
O1 B1 O2 C39 7.7(13) . . . . ?
O1 C36 C39 O2 30.6(12) . . . . ?
O1 C36 C39 C40 -83.8(12) . . . . ?
O1 C36 C39 C41 148.6(12) . . . . ?
O2 B1 O1 C36 13.8(17) . . . . ?
C37 C36 C39 O2 -83.5(9) . . . . ?
C37 C36 C39 C40 162.1(8) . . . . ?
C37 C36 C39 C41 34.5(11) . . . . ?
C38 C36 C39 O2 148.6(8) . . . . ?
C38 C36 C39 C40 34.1(11) . . . . ?
C38 C36 C39 C41 -93.5(10) . . . . ?
O1A C36A C39A O2A 30.9(10) . . . . ?
O1A C36A C39A C40A -82.3(10) . . . . ?
O1A C36A C39A C41A 149.5(10) . . . . ?
C37A C36A C39A O2A -84.2(8) . . . . ?
C37A C36A C39A C40A 162.6(7) . . . . ?
C37A C36A C39A C41A 34.4(9) . . . . ?
C38A C36A C39A O2A 146.4(8) . . . . ?
C38A C36A C39A C40A 33.1(10) . . . . ?
C38A C36A C39A C41A -95.1(9) . . . . ?
Ir1B P1B C1B C2B 165.3(3) . . . . ?
Ir1B P1B C1B C6B -11.0(3) . . . . ?
Ir1B P1B C15B C16B -40.2(3) . . . . ?
Ir1B P1B C15B C17B 83.1(3) . . . . ?
Ir1B P1B C18B C19B 169.1(2) . . . . ?
Ir1B P1B C18B C20B 42.8(3) . . . . ?
Ir1B P2B C13B C8B -16.2(3) . . . . ?
Ir1B P2B C13B C12B 160.3(3) . . . . ?
Ir1B P2B C21B C22B 35.5(3) . . . . ?
Ir1B P2B C21B C23B 160.3(2) . . . . ?
Ir1B P2B C24B C25B 78.3(3) . . . . ?
Ir1B P2B C24B C26B -45.5(3) . . . . ?
Ir1B N1B C6B C1B 19.2(4) . . . . ?
Ir1B N1B C6B C5B -155.4(3) . . . . ?
Ir1B N1B C8B C9B -153.5(3) . . . . ?
Ir1B N1B C8B C13B 20.3(4) . . . . ?
P1B C1B C2B C3B -174.4(3) . . . . ?
P1B C1B C6B N1B -3.2(4) . . . . ?
P1B C1B C6B C5B 171.9(3) . . . . ?
O1B C36B C39B O2B 31.3(4) . . . . ?
O1B C36B C39B C40B -83.0(4) . . . . ?
O1B C36B C39B C41B 149.2(3) . . . . ?
N1B C8B C9B C10B 175.6(3) . . . . ?
N1B C8B C13B P2B 0.0(4) . . . . ?
N1B C8B C13B C12B -176.7(3) . . . . ?
C1B P1B C15B C16B 71.2(3) . . . . ?
C1B P1B C15B C17B -165.4(3) . . . . ?
C1B P1B C18B C19B 56.5(3) . . . . ?
C1B P1B C18B C20B -69.8(3) . . . . ?
C1B C2B C3B C4B 1.7(6) . . . . ?
C1B C2B C3B C7B -179.2(4) . . . . ?
C2B C1B C6B N1B -179.6(3) . . . . ?
C2B C1B C6B C5B -4.5(5) . . . . ?
C2B C3B C4B C5B -2.2(6) . . . . ?
C3B C4B C5B C6B -0.7(6) . . . . ?
C4B C5B C6B N1B 178.7(3) . . . . ?
C4B C5B C6B C1B 4.1(5) . . . . ?
C6B N1B C8B C9B 27.6(5) . . . . ?
C6B N1B C8B C13B -158.6(3) . . . . ?
C6B C1B C2B C3B 1.7(6) . . . . ?
C7B C3B C4B C5B 178.7(4) . . . . ?
C8B N1B C6B C1B -162.0(3) . . . . ?
C8B N1B C6B C5B 23.4(5) . . . . ?
C8B C9B C10B C11B 0.0(6) . . . . ?
C9B C8B C13B P2B 174.3(3) . . . . ?
C9B C8B C13B C12B -2.4(5) . . . . ?
C9B C10B C11B C12B -1.1(5) . . . . ?
C9B C10B C11B C14B 179.0(3) . . . . ?
C10B C11B C12B C13B 0.4(5) . . . . ?
C11B C12B C13B P2B -174.9(3) . . . . ?
C11B C12B C13B C8B 1.4(6) . . . . ?
C13B P2B C21B C22B -74.0(3) . . . . ?
C13B P2B C21B C23B 50.8(3) . . . . ?
C13B P2B C24B C25B -168.5(3) . . . . ?
C13B P2B C24B C26B 67.7(3) . . . . ?
C13B C8B C9B C10B 1.8(5) . . . . ?
C14B C11B C12B C13B -179.8(3) . . . . ?
C15B P1B C1B C2B 42.4(4) . . . . ?
C15B P1B C1B C6B -133.9(3) . . . . ?
C15B P1B C18B C19B -56.9(3) . . . . ?
C15B P1B C18B C20B 176.8(3) . . . . ?
C18B P1B C1B C2B -70.9(4) . . . . ?
C18B P1B C1B C6B 112.8(3) . . . . ?
C18B P1B C15B C16B -174.4(3) . . . . ?
C18B P1B C15B C17B -51.1(3) . . . . ?
C21B P2B C13B C8B 103.2(3) . . . . ?
C21B P2B C13B C12B -80.3(3) . . . . ?
C21B P2B C24B C25B -55.3(3) . . . . ?
C21B P2B C24B C26B -179.1(3) . . . . ?
C24B P2B C13B C8B -143.3(3) . . . . ?
C24B P2B C13B C12B 33.2(4) . . . . ?
C24B P2B C21B C22B 172.8(3) . . . . ?
C24B P2B C21B C23B -62.5(3) . . . . ?
C27B C28B C29B C30B 179.9(3) . . . . ?
C27B C28B C29B C34B -0.1(5) . . . . ?
C27B C28B B1B O1B 2.9(5) . . . . ?
C27B C28B B1B O2B -178.4(4) . . . . ?
C28B C29B C30B C31B -178.6(3) . . . . ?
C28B C29B C34B C33B 178.3(3) . . . . ?
C29B C28B B1B O1B -177.2(3) . . . . ?
C29B C28B B1B O2B 1.5(6) . . . . ?
C29B C30B C31B C32B 0.2(6) . . . . ?
C30B C29B C34B C33B -1.7(5) . . . . ?
C30B C31B C32B C33B -1.5(5) . . . . ?
C30B C31B C32B C35B 176.2(4) . . . . ?
C31B C32B C33B C34B 1.2(5) . . . . ?
C32B C33B C34B C29B 0.4(6) . . . . ?
C34B C29B C30B C31B 1.4(5) . . . . ?
C35B C32B C33B C34B -176.5(3) . . . . ?
C36B O1B B1B O2B 12.7(4) . . . . ?
C36B O1B B1B C28B -168.4(4) . . . . ?
C37B C36B C39B O2B -83.5(4) . . . . ?
C37B C36B C39B C40B 162.2(4) . . . . ?
C37B C36B C39B C41B 34.4(5) . . . . ?
C38B C36B C39B O2B 147.3(3) . . . . ?
C38B C36B C39B C40B 33.0(5) . . . . ?
C38B C36B C39B C41B -94.8(4) . . . . ?
C39B O2B B1B O1B 8.8(4) . . . . ?
C39B O2B B1B C28B -170.0(4) . . . . ?
B1B O1B C36B C37B 92.1(4) . . . . ?
B1B O1B C36B C38B -147.9(3) . . . . ?
B1B O1B C36B C39B -27.2(4) . . . . ?
B1B O2B C39B C36B -24.9(4) . . . . ?
B1B O2B C39B C40B 94.6(4) . . . . ?
B1B O2B C39B C41B -146.9(4) . . . . ?
B1B C28B C29B C30B 0.0(6) . . . . ?
B1B C28B C29B C34B -180.0(4) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: fluorobenzene, pentane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_oz417
_audit_block_doi                 10.5517/cc13257l
_database_code_depnum_ccdc_archive 'CCDC 1014978'
_audit_update_record             
;
2014-07-19 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_oz417               
;
PROBLEM: The terminal carbon atoms of B-O2-C2(CH3)4 group shows elongated 
thermal ellipsoids suggesting disorder of this group. No effort was made 
to model this disorder as this group does not influence the discussion of 
bonding of iridium, which is our major focus.
;
_vrf_PLAT230_oz417               
;
PROBLEM: Hirshfeld Test Diff for C37--C38 
RESPONSE: The terminal carbon atoms of B-O2-C2(CH3)4 group shows elongated 
thermal ellipsoids suggesting disorder of this group. No effort was made 
to model this disorder as this group does not influence the discussion of 
bonding of iridium, which is our major focus.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (PNP)Ir(Bpin)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H64 B2 Ir N O4 P2'
_chemical_formula_weight         874.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   15.139(2)
_cell_length_b                   11.8769(19)
_cell_length_c                   23.409(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.654(2)
_cell_angle_gamma                90.00
_cell_volume                     4188.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.183
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1777
_exptl_absorpt_correction_T_max  0.3182
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48679
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.58
_reflns_number_total             9675
_reflns_number_gt                8064
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0261P)²+2.0572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9675
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.735335(8) 0.773282(10) 0.855521(5) 0.01378(4) Uani 1 1 d . . .
P1 P 0.71492(6) 0.85917(7) 0.94217(4) 0.01794(18) Uani 1 1 d . . .
P2 P 0.78203(6) 0.74149(7) 0.76509(4) 0.01677(18) Uani 1 1 d . . .
O1 O 0.74422(17) 0.5487(2) 0.92596(10) 0.0291(6) Uani 1 1 d . . .
O2 O 0.78312(17) 0.53280(19) 0.83558(10) 0.0294(6) Uani 1 1 d . . .
O3 O 0.55752(16) 0.7117(2) 0.89326(11) 0.0330(6) Uani 1 1 d . . .
O4 O 0.57442(15) 0.6315(2) 0.80757(11) 0.0342(6) Uani 1 1 d . . .
N1 N 0.79627(17) 0.9270(2) 0.84326(11) 0.0155(5) Uani 1 1 d . . .
C2 C 0.8327(2) 0.9882(3) 0.89115(13) 0.0148(6) Uani 1 1 d . . .
C1 C 0.8018(2) 0.9660(3) 0.94438(13) 0.0165(7) Uani 1 1 d . . .
C8 C 0.6122(2) 0.9447(3) 0.94294(16) 0.0277(8) Uani 1 1 d . . .
H8 H 0.5623 0.8913 0.9474 0.033 Uiso 1 1 calc R . .
C10 C 0.6148(3) 1.0286(4) 0.99270(19) 0.0448(11) Uani 1 1 d . . .
H10A H 0.6656 1.0792 0.9912 0.067 Uiso 1 1 calc R . .
H10B H 0.6205 0.9876 1.0292 0.067 Uiso 1 1 calc R . .
H10C H 0.5598 1.0728 0.9895 0.067 Uiso 1 1 calc R . .
C9 C 0.5918(3) 1.0039(3) 0.88589(18) 0.0404(10) Uani 1 1 d . . .
H9A H 0.5366 1.0468 0.8863 0.061 Uiso 1 1 calc R . .
H9B H 0.5851 0.9480 0.8550 0.061 Uiso 1 1 calc R . .
H9C H 0.6405 1.0553 0.8795 0.061 Uiso 1 1 calc R . .
C11 C 0.7309(2) 0.7932(3) 1.01337(15) 0.0261(8) Uani 1 1 d . . .
H11 H 0.7291 0.8544 1.0425 0.031 Uiso 1 1 calc R . .
C13 C 0.6568(3) 0.7089(3) 1.02346(17) 0.0366(10) Uani 1 1 d . . .
H13A H 0.6557 0.6487 0.9947 0.055 Uiso 1 1 calc R . .
H13B H 0.5995 0.7479 1.0201 0.055 Uiso 1 1 calc R . .
H13C H 0.6681 0.6764 1.0620 0.055 Uiso 1 1 calc R . .
C12 C 0.8219(3) 0.7380(3) 1.02278(17) 0.0351(10) Uani 1 1 d . . .
H12A H 0.8308 0.7075 1.0618 0.053 Uiso 1 1 calc R . .
H12B H 0.8679 0.7942 1.0176 0.053 Uiso 1 1 calc R . .
H12C H 0.8257 0.6769 0.9950 0.053 Uiso 1 1 calc R . .
C7 C 0.8379(2) 1.0216(3) 0.99383(14) 0.0206(7) Uani 1 1 d . . .
H7 H 0.8148 1.0062 1.0293 0.025 Uiso 1 1 calc R . .
C5 C 0.9069(2) 1.0988(3) 0.99257(14) 0.0213(7) Uani 1 1 d . . .
C4 C 0.9390(2) 1.1169(3) 0.94003(14) 0.0207(7) Uani 1 1 d . . .
H4 H 0.9870 1.1679 0.9380 0.025 Uiso 1 1 calc R . .
C3 C 0.9038(2) 1.0633(3) 0.89012(14) 0.0202(7) Uani 1 1 d . . .
H3 H 0.9282 1.0778 0.8550 0.024 Uiso 1 1 calc R . .
C6 C 0.9468(2) 1.1577(3) 1.04641(15) 0.0279(8) Uani 1 1 d . . .
H6A H 1.0084 1.1330 1.0554 0.042 Uiso 1 1 calc R . .
H6B H 0.9124 1.1389 1.0784 0.042 Uiso 1 1 calc R . .
H6C H 0.9455 1.2393 1.0402 0.042 Uiso 1 1 calc R . .
C14 C 0.8033(2) 0.9662(3) 0.78733(13) 0.0163(7) Uani 1 1 d . . .
C15 C 0.8082(2) 1.0796(3) 0.77248(14) 0.0192(7) Uani 1 1 d . . .
H15 H 0.8063 1.1354 0.8014 0.023 Uiso 1 1 calc R . .
C16 C 0.8156(2) 1.1120(3) 0.71641(14) 0.0218(7) Uani 1 1 d . . .
H16 H 0.8194 1.1899 0.7077 0.026 Uiso 1 1 calc R . .
C17 C 0.8178(2) 1.0333(3) 0.67237(14) 0.0229(7) Uani 1 1 d . . .
C19 C 0.8074(2) 0.9210(3) 0.68663(14) 0.0225(7) Uani 1 1 d . . .
H19 H 0.8058 0.8658 0.6571 0.027 Uiso 1 1 calc R . .
C20 C 0.7990(2) 0.8862(3) 0.74282(14) 0.0174(7) Uani 1 1 d . . .
C25 C 0.7209(2) 0.6770(3) 0.70108(14) 0.0242(7) Uani 1 1 d . . .
H25 H 0.7572 0.6899 0.6682 0.029 Uiso 1 1 calc R . .
C26 C 0.6320(3) 0.7350(3) 0.68591(17) 0.0328(9) Uani 1 1 d . . .
H26A H 0.6009 0.6988 0.6521 0.049 Uiso 1 1 calc R . .
H26B H 0.6419 0.8146 0.6776 0.049 Uiso 1 1 calc R . .
H26C H 0.5959 0.7289 0.7183 0.049 Uiso 1 1 calc R . .
C24 C 0.7091(3) 0.5495(3) 0.70626(16) 0.0367(10) Uani 1 1 d . . .
H24A H 0.6725 0.5333 0.7375 0.055 Uiso 1 1 calc R . .
H24B H 0.7673 0.5138 0.7144 0.055 Uiso 1 1 calc R . .
H24C H 0.6799 0.5199 0.6702 0.055 Uiso 1 1 calc R . .
C21 C 0.8947(2) 0.6790(3) 0.76763(15) 0.0247(8) Uani 1 1 d . . .
H21 H 0.8891 0.5969 0.7762 0.030 Uiso 1 1 calc R . .
C23 C 0.9544(3) 0.7315(4) 0.81729(19) 0.0397(10) Uani 1 1 d . . .
H23A H 1.0128 0.6952 0.8202 0.060 Uiso 1 1 calc R . .
H23B H 0.9273 0.7206 0.8532 0.060 Uiso 1 1 calc R . .
H23C H 0.9611 0.8122 0.8102 0.060 Uiso 1 1 calc R . .
C22 C 0.9388(3) 0.6891(4) 0.71202(18) 0.0415(10) Uani 1 1 d . . .
H22A H 0.9448 0.7689 0.7023 0.062 Uiso 1 1 calc R . .
H22B H 0.9022 0.6510 0.6810 0.062 Uiso 1 1 calc R . .
H22C H 0.9976 0.6541 0.7170 0.062 Uiso 1 1 calc R . .
C18 C 0.8305(3) 1.0668(3) 0.61182(15) 0.0346(9) Uani 1 1 d . . .
H18A H 0.8921 1.0526 0.6044 0.052 Uiso 1 1 calc R . .
H18B H 0.8172 1.1471 0.6065 0.052 Uiso 1 1 calc R . .
H18C H 0.7905 1.0227 0.5850 0.052 Uiso 1 1 calc R . .
C31 C 0.7922(3) 0.4417(3) 0.92377(16) 0.0327(9) Uani 1 1 d . . .
C28 C 0.7910(3) 0.4204(3) 0.85901(17) 0.0335(9) Uani 1 1 d . . .
C29 C 0.8734(3) 0.3669(3) 0.83935(18) 0.0419(11) Uani 1 1 d . . .
H29A H 0.8654 0.3561 0.7977 0.063 Uiso 1 1 calc R . .
H29B H 0.8837 0.2939 0.8583 0.063 Uiso 1 1 calc R . .
H29C H 0.9246 0.4161 0.8493 0.063 Uiso 1 1 calc R . .
C27 C 0.7083(3) 0.3543(3) 0.83450(18) 0.0468(11) Uani 1 1 d . . .
H27A H 0.6551 0.3888 0.8477 0.070 Uiso 1 1 calc R . .
H27B H 0.7131 0.2761 0.8477 0.070 Uiso 1 1 calc R . .
H27C H 0.7040 0.3561 0.7925 0.070 Uiso 1 1 calc R . .
C32 C 0.8862(3) 0.4605(3) 0.95211(18) 0.0397(10) Uani 1 1 d . . .
H32A H 0.9174 0.5134 0.9290 0.060 Uiso 1 1 calc R . .
H32B H 0.9181 0.3886 0.9548 0.060 Uiso 1 1 calc R . .
H32C H 0.8834 0.4915 0.9907 0.060 Uiso 1 1 calc R . .
C30 C 0.7448(3) 0.3547(3) 0.95744(17) 0.0374(10) Uani 1 1 d . . .
H30A H 0.7499 0.3758 0.9981 0.056 Uiso 1 1 calc R . .
H30B H 0.7721 0.2806 0.9532 0.056 Uiso 1 1 calc R . .
H30C H 0.6820 0.3516 0.9427 0.056 Uiso 1 1 calc R . .
C34 C 0.4763(3) 0.6500(4) 0.87689(19) 0.0466(12) Uani 1 1 d . . .
C35 C 0.4890(4) 0.5295(5) 0.9087(3) 0.099(3) Uani 1 1 d . . .
H35A H 0.5287 0.4823 0.8884 0.148 Uiso 1 1 calc R . .
H35B H 0.4312 0.4923 0.9087 0.148 Uiso 1 1 calc R . .
H35C H 0.5147 0.5408 0.9484 0.148 Uiso 1 1 calc R . .
C33 C 0.4018(3) 0.7064(5) 0.8994(3) 0.084(2) Uani 1 1 d . . .
H33A H 0.4131 0.7130 0.9412 0.126 Uiso 1 1 calc R . .
H33B H 0.3476 0.6625 0.8898 0.126 Uiso 1 1 calc R . .
H33C H 0.3945 0.7817 0.8825 0.126 Uiso 1 1 calc R . .
C37 C 0.4801(3) 0.6290(4) 0.8140(2) 0.0486(12) Uani 1 1 d . . .
C36 C 0.4411(3) 0.5257(4) 0.78621(19) 0.0482(12) Uani 1 1 d . . .
H36A H 0.4454 0.5296 0.7448 0.072 Uiso 1 1 calc R . .
H36B H 0.3787 0.5197 0.7934 0.072 Uiso 1 1 calc R . .
H36C H 0.4737 0.4596 0.8021 0.072 Uiso 1 1 calc R . .
C38 C 0.4356(3) 0.7349(5) 0.7813(3) 0.079(2) Uani 1 1 d . . .
H38A H 0.4547 0.8039 0.8019 0.118 Uiso 1 1 calc R . .
H38B H 0.3708 0.7284 0.7795 0.118 Uiso 1 1 calc R . .
H38C H 0.4537 0.7378 0.7423 0.118 Uiso 1 1 calc R . .
B1 B 0.7499(2) 0.6059(3) 0.87520(16) 0.0179(8) Uani 1 1 d . . .
B2 B 0.6162(2) 0.6933(3) 0.85252(17) 0.0197(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B2 2.034(4) . ?
Ir1 B1 2.048(4) . ?
Ir1 N1 2.078(3) . ?
Ir1 P1 2.3181(9) . ?
Ir1 P2 2.3277(9) . ?
P1 C1 1.825(3) . ?
P1 C11 1.836(4) . ?
P1 C8 1.859(3) . ?
P2 C20 1.821(3) . ?
P2 C25 1.848(3) . ?
P2 C21 1.856(3) . ?
O1 B1 1.379(4) . ?
O1 C31 1.466(4) . ?
O2 B1 1.400(4) . ?
O2 C28 1.443(4) . ?
O3 B2 1.383(4) . ?
O3 C34 1.450(4) . ?
O4 B2 1.383(4) . ?
O4 C37 1.451(4) . ?
N1 C2 1.403(4) . ?
N1 C14 1.404(4) . ?
C2 C1 1.399(4) . ?
C2 C3 1.400(4) . ?
C1 C7 1.396(4) . ?
C8 C9 1.514(5) . ?
C8 C10 1.530(5) . ?
C8 H8 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.523(5) . ?
C11 C13 1.538(5) . ?
C11 H11 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 C5 1.393(5) . ?
C7 H7 0.9500 . ?
C5 C4 1.383(5) . ?
C5 C6 1.514(4) . ?
C4 C3 1.390(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 C15 1.394(4) . ?
C14 C20 1.407(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(5) . ?
C16 H16 0.9500 . ?
C17 C19 1.388(5) . ?
C17 C18 1.503(5) . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C25 C26 1.523(5) . ?
C25 C24 1.530(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21 C22 1.525(5) . ?
C21 C23 1.533(5) . ?
C21 H21 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 C30 1.522(5) . ?
C31 C32 1.526(5) . ?
C31 C28 1.535(5) . ?
C28 C29 1.511(5) . ?
C28 C27 1.541(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C33 1.455(6) . ?
C34 C37 1.499(6) . ?
C34 C35 1.616(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 C36 1.484(6) . ?
C37 C38 1.588(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
B2 Ir1 B1 68.24(15) . . ?
B2 Ir1 N1 144.09(13) . . ?
B1 Ir1 N1 147.65(13) . . ?
B2 Ir1 P1 92.38(11) . . ?
B1 Ir1 P1 104.54(11) . . ?
N1 Ir1 P1 80.42(7) . . ?
B2 Ir1 P2 103.92(11) . . ?
B1 Ir1 P2 90.67(11) . . ?
N1 Ir1 P2 80.69(7) . . ?
P1 Ir1 P2 161.04(3) . . ?
C1 P1 C11 103.96(15) . . ?
C1 P1 C8 102.75(15) . . ?
C11 P1 C8 105.05(17) . . ?
C1 P1 Ir1 99.97(10) . . ?
C11 P1 Ir1 126.12(12) . . ?
C8 P1 Ir1 115.64(12) . . ?
C20 P2 C25 103.46(15) . . ?
C20 P2 C21 103.36(16) . . ?
C25 P2 C21 104.19(16) . . ?
C20 P2 Ir1 99.87(11) . . ?
C25 P2 Ir1 129.19(12) . . ?
C21 P2 Ir1 113.35(11) . . ?
B1 O1 C31 108.9(3) . . ?
B1 O2 C28 110.1(3) . . ?
B2 O3 C34 108.9(3) . . ?
B2 O4 C37 108.2(3) . . ?
C2 N1 C14 120.9(3) . . ?
C2 N1 Ir1 119.3(2) . . ?
C14 N1 Ir1 119.7(2) . . ?
C1 C2 C3 117.4(3) . . ?
C1 C2 N1 118.3(3) . . ?
C3 C2 N1 124.0(3) . . ?
C7 C1 C2 120.8(3) . . ?
C7 C1 P1 125.1(2) . . ?
C2 C1 P1 114.2(2) . . ?
C9 C8 C10 110.9(3) . . ?
C9 C8 P1 110.1(2) . . ?
C10 C8 P1 113.9(3) . . ?
C9 C8 H8 107.2 . . ?
C10 C8 H8 107.2 . . ?
P1 C8 H8 107.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C13 111.2(3) . . ?
C12 C11 P1 110.5(2) . . ?
C13 C11 P1 112.6(3) . . ?
C12 C11 H11 107.4 . . ?
C13 C11 H11 107.4 . . ?
P1 C11 H11 107.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C7 C1 121.8(3) . . ?
C5 C7 H7 119.1 . . ?
C1 C7 H7 119.1 . . ?
C4 C5 C7 116.8(3) . . ?
C4 C5 C6 121.5(3) . . ?
C7 C5 C6 121.7(3) . . ?
C5 C4 C3 122.5(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C14 N1 124.3(3) . . ?
C15 C14 C20 117.9(3) . . ?
N1 C14 C20 117.6(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C19 C17 C16 117.1(3) . . ?
C19 C17 C18 120.6(3) . . ?
C16 C17 C18 122.3(3) . . ?
C17 C19 C20 122.3(3) . . ?
C17 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C14 119.7(3) . . ?
C19 C20 P2 125.3(3) . . ?
C14 C20 P2 115.0(2) . . ?
C26 C25 C24 111.0(3) . . ?
C26 C25 P2 111.2(2) . . ?
C24 C25 P2 113.5(2) . . ?
C26 C25 H25 106.9 . . ?
C24 C25 H25 106.9 . . ?
P2 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C21 C23 109.9(3) . . ?
C22 C21 P2 114.8(3) . . ?
C23 C21 P2 109.4(2) . . ?
C22 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
P2 C21 H21 107.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C31 C30 108.0(3) . . ?
O1 C31 C32 107.6(3) . . ?
C30 C31 C32 109.9(3) . . ?
O1 C31 C28 102.7(3) . . ?
C30 C31 C28 116.0(3) . . ?
C32 C31 C28 111.9(3) . . ?
O2 C28 C29 108.2(3) . . ?
O2 C28 C31 102.4(3) . . ?
C29 C28 C31 116.1(3) . . ?
O2 C28 C27 107.2(3) . . ?
C29 C28 C27 109.7(3) . . ?
C31 C28 C27 112.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C34 C33 109.8(4) . . ?
O3 C34 C37 103.3(3) . . ?
C33 C34 C37 122.6(5) . . ?
O3 C34 C35 105.5(4) . . ?
C33 C34 C35 107.5(5) . . ?
C37 C34 C35 106.9(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C37 C36 108.9(4) . . ?
O4 C37 C34 103.4(3) . . ?
C36 C37 C34 121.1(4) . . ?
O4 C37 C38 108.0(4) . . ?
C36 C37 C38 108.2(4) . . ?
C34 C37 C38 106.6(4) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 B1 O2 108.8(3) . . ?
O1 B1 Ir1 131.1(3) . . ?
O2 B1 Ir1 119.4(2) . . ?
O3 B2 O4 109.4(3) . . ?
O3 B2 Ir1 122.0(3) . . ?
O4 B2 Ir1 127.7(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 Ir1 P1 C1 -165.56(15) . . . . ?
B1 Ir1 P1 C1 126.31(15) . . . . ?
N1 Ir1 P1 C1 -20.97(12) . . . . ?
P2 Ir1 P1 C1 -16.03(15) . . . . ?
B2 Ir1 P1 C11 78.87(18) . . . . ?
B1 Ir1 P1 C11 10.74(19) . . . . ?
N1 Ir1 P1 C11 -136.54(17) . . . . ?
P2 Ir1 P1 C11 -131.60(16) . . . . ?
B2 Ir1 P1 C8 -56.12(17) . . . . ?
B1 Ir1 P1 C8 -124.24(17) . . . . ?
N1 Ir1 P1 C8 88.48(15) . . . . ?
P2 Ir1 P1 C8 93.42(16) . . . . ?
B2 Ir1 P2 C20 124.36(15) . . . . ?
B1 Ir1 P2 C20 -167.92(15) . . . . ?
N1 Ir1 P2 C20 -19.25(13) . . . . ?
P1 Ir1 P2 C20 -24.19(15) . . . . ?
B2 Ir1 P2 C25 7.82(19) . . . . ?
B1 Ir1 P2 C25 75.54(18) . . . . ?
N1 Ir1 P2 C25 -135.79(17) . . . . ?
P1 Ir1 P2 C25 -140.73(16) . . . . ?
B2 Ir1 P2 C21 -126.34(17) . . . . ?
B1 Ir1 P2 C21 -58.62(17) . . . . ?
N1 Ir1 P2 C21 90.05(15) . . . . ?
P1 Ir1 P2 C21 85.12(16) . . . . ?
B2 Ir1 N1 C2 107.1(3) . . . . ?
B1 Ir1 N1 C2 -75.7(3) . . . . ?
P1 Ir1 N1 C2 26.4(2) . . . . ?
P2 Ir1 N1 C2 -152.0(2) . . . . ?
B2 Ir1 N1 C14 -75.2(3) . . . . ?
B1 Ir1 N1 C14 102.0(3) . . . . ?
P1 Ir1 N1 C14 -155.9(2) . . . . ?
P2 Ir1 N1 C14 25.7(2) . . . . ?
C14 N1 C2 C1 160.7(3) . . . . ?
Ir1 N1 C2 C1 -21.6(4) . . . . ?
C14 N1 C2 C3 -25.3(4) . . . . ?
Ir1 N1 C2 C3 152.4(2) . . . . ?
C3 C2 C1 C7 3.2(4) . . . . ?
N1 C2 C1 C7 177.7(3) . . . . ?
C3 C2 C1 P1 -175.5(2) . . . . ?
N1 C2 C1 P1 -1.0(4) . . . . ?
C11 P1 C1 C7 -28.9(3) . . . . ?
C8 P1 C1 C7 80.4(3) . . . . ?
Ir1 P1 C1 C7 -160.2(3) . . . . ?
C11 P1 C1 C2 149.8(2) . . . . ?
C8 P1 C1 C2 -100.9(3) . . . . ?
Ir1 P1 C1 C2 18.4(2) . . . . ?
C1 P1 C8 C9 71.5(3) . . . . ?
C11 P1 C8 C9 -180.0(3) . . . . ?
Ir1 P1 C8 C9 -36.3(3) . . . . ?
C1 P1 C8 C10 -53.7(3) . . . . ?
C11 P1 C8 C10 54.8(3) . . . . ?
Ir1 P1 C8 C10 -161.5(2) . . . . ?
C1 P1 C11 C12 -61.8(3) . . . . ?
C8 P1 C11 C12 -169.4(2) . . . . ?
Ir1 P1 C11 C12 51.9(3) . . . . ?
C1 P1 C11 C13 173.2(3) . . . . ?
C8 P1 C11 C13 65.6(3) . . . . ?
Ir1 P1 C11 C13 -73.1(3) . . . . ?
C2 C1 C7 C5 -1.4(5) . . . . ?
P1 C1 C7 C5 177.2(3) . . . . ?
C1 C7 C5 C4 -0.9(5) . . . . ?
C1 C7 C5 C6 -179.2(3) . . . . ?
C7 C5 C4 C3 1.4(5) . . . . ?
C6 C5 C4 C3 179.6(3) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C1 C2 C3 C4 -2.8(5) . . . . ?
N1 C2 C3 C4 -176.9(3) . . . . ?
C2 N1 C14 C15 -29.5(4) . . . . ?
Ir1 N1 C14 C15 152.9(2) . . . . ?
C2 N1 C14 C20 155.1(3) . . . . ?
Ir1 N1 C14 C20 -22.6(4) . . . . ?
N1 C14 C15 C16 179.6(3) . . . . ?
C20 C14 C15 C16 -5.0(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C19 3.4(5) . . . . ?
C15 C16 C17 C18 -176.8(3) . . . . ?
C16 C17 C19 C20 -2.9(5) . . . . ?
C18 C17 C19 C20 177.3(3) . . . . ?
C17 C19 C20 C14 -1.5(5) . . . . ?
C17 C19 C20 P2 178.2(3) . . . . ?
C15 C14 C20 C19 5.4(5) . . . . ?
N1 C14 C20 C19 -178.8(3) . . . . ?
C15 C14 C20 P2 -174.3(2) . . . . ?
N1 C14 C20 P2 1.4(4) . . . . ?
C25 P2 C20 C19 -29.5(3) . . . . ?
C21 P2 C20 C19 78.9(3) . . . . ?
Ir1 P2 C20 C19 -164.0(3) . . . . ?
C25 P2 C20 C14 150.2(2) . . . . ?
C21 P2 C20 C14 -101.4(3) . . . . ?
Ir1 P2 C20 C14 15.7(2) . . . . ?
C20 P2 C25 C26 -61.6(3) . . . . ?
C21 P2 C25 C26 -169.4(3) . . . . ?
Ir1 P2 C25 C26 53.4(3) . . . . ?
C20 P2 C25 C24 172.4(3) . . . . ?
C21 P2 C25 C24 64.6(3) . . . . ?
Ir1 P2 C25 C24 -72.6(3) . . . . ?
C20 P2 C21 C22 -55.4(3) . . . . ?
C25 P2 C21 C22 52.5(3) . . . . ?
Ir1 P2 C21 C22 -162.5(3) . . . . ?
C20 P2 C21 C23 68.7(3) . . . . ?
C25 P2 C21 C23 176.6(3) . . . . ?
Ir1 P2 C21 C23 -38.4(3) . . . . ?
B1 O1 C31 C30 -146.9(3) . . . . ?
B1 O1 C31 C32 94.5(3) . . . . ?
B1 O1 C31 C28 -23.7(4) . . . . ?
B1 O2 C28 C29 -143.4(3) . . . . ?
B1 O2 C28 C31 -20.3(4) . . . . ?
B1 O2 C28 C27 98.2(4) . . . . ?
O1 C31 C28 O2 25.8(4) . . . . ?
C30 C31 C28 O2 143.4(3) . . . . ?
C32 C31 C28 O2 -89.3(4) . . . . ?
O1 C31 C28 C29 143.5(3) . . . . ?
C30 C31 C28 C29 -98.8(4) . . . . ?
C32 C31 C28 C29 28.4(5) . . . . ?
O1 C31 C28 C27 -88.9(4) . . . . ?
C30 C31 C28 C27 28.7(5) . . . . ?
C32 C31 C28 C27 156.0(3) . . . . ?
B2 O3 C34 C33 -152.1(4) . . . . ?
B2 O3 C34 C37 -19.8(5) . . . . ?
B2 O3 C34 C35 92.3(4) . . . . ?
B2 O4 C37 C36 -153.3(4) . . . . ?
B2 O4 C37 C34 -23.3(5) . . . . ?
B2 O4 C37 C38 89.4(4) . . . . ?
O3 C34 C37 O4 25.6(5) . . . . ?
C33 C34 C37 O4 150.0(4) . . . . ?
C35 C34 C37 O4 -85.4(4) . . . . ?
O3 C34 C37 C36 147.8(4) . . . . ?
C33 C34 C37 C36 -87.8(6) . . . . ?
C35 C34 C37 C36 36.8(5) . . . . ?
O3 C34 C37 C38 -88.2(4) . . . . ?
C33 C34 C37 C38 36.2(6) . . . . ?
C35 C34 C37 C38 160.8(4) . . . . ?
C31 O1 B1 O2 11.9(4) . . . . ?
C31 O1 B1 Ir1 -158.4(3) . . . . ?
C28 O2 B1 O1 6.1(4) . . . . ?
C28 O2 B1 Ir1 177.8(3) . . . . ?
B2 Ir1 B1 O1 -82.9(4) . . . . ?
N1 Ir1 B1 O1 98.9(4) . . . . ?
P1 Ir1 B1 O1 3.8(4) . . . . ?
P2 Ir1 B1 O1 172.4(3) . . . . ?
B2 Ir1 B1 O2 107.6(3) . . . . ?
N1 Ir1 B1 O2 -70.6(4) . . . . ?
P1 Ir1 B1 O2 -165.7(2) . . . . ?
P2 Ir1 B1 O2 2.9(3) . . . . ?
C34 O3 B2 O4 5.7(4) . . . . ?
C34 O3 B2 Ir1 175.4(3) . . . . ?
C37 O4 B2 O3 11.6(4) . . . . ?
C37 O4 B2 Ir1 -157.3(3) . . . . ?
B1 Ir1 B2 O3 109.0(3) . . . . ?
N1 Ir1 B2 O3 -72.6(4) . . . . ?
P1 Ir1 B2 O3 4.3(3) . . . . ?
P2 Ir1 B2 O3 -165.9(3) . . . . ?
B1 Ir1 B2 O4 -83.3(3) . . . . ?
N1 Ir1 B2 O4 95.1(4) . . . . ?
P1 Ir1 B2 O4 172.0(3) . . . . ?
P2 Ir1 B2 O4 1.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.111
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: fluorobenzene, pentane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_oz419
_audit_block_doi                 10.5517/cc13258m
_database_code_depnum_ccdc_archive 'CCDC 1014979'
_audit_update_record             
;
2014-07-19 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_oz419               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT019_oz419               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.831 Why ? 
RESPONSE: Data was integrated with a 2-theta max of 125 degrees.
However for final least squares refinement, a 2-theta max of 
120 degrees was used due to the curved geometry of the GADDS
detector used.
;
# end Validation Reply Form




_audit_creation_date             2014-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        (PNP)Ir(pi-alkynylboronate)
_chemical_formula_moiety         'C41 H56 B F3 Ir N O2 P2, C6 H5 F'
_chemical_formula_sum            'C47 H61 B F4 Ir N O2 P2'
_chemical_formula_weight         1012.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.781(5)
_cell_length_b                   26.065(9)
_cell_length_c                   12.544(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.160(19)
_cell_angle_gamma                90
_cell_volume                     4618(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    787
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      49.77
_cell_measurement_theta_min      3.56
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    6.691
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.7102.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1556
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_Laue_measured_fraction_full 0.827
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35126
_diffrn_reflns_point_group_measured_fraction_full 0.827
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.430
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.827
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4844
_reflns_number_total             6914
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+41.2165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3A-C35A \\sim F3-C35 \\sim F2A-C35A \\sim F2-C35 \\sim F1A-C35A \\sim F1-C35
 with sigma of 0.005
 C35A-C32 \\sim C35-C32
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) = Uanis(C2S) = Uanis(C3S) = Uanis(C4S) = Uanis(C5S) = Uanis(C6S)
Uanis(F2) = Uanis(F3) = Uanis(F1)
Uanis(C35) = Uanis(C35A)
Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F1A) = Uanis(F2A) = Uanis(F3A)
4. Others
 Sof(C35A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(C35)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C10(H10), C12(H12), C13(H13), C30(H30), C31(H31),
 C33(H33), C34(H34), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
5.c Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S)
5.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ir1 Ir 0.22380(3) 0.36212(2) 0.35356(4) 0.02226(17) Uani 1 1 d . . . . .
P1 P 0.0794(2) 0.33561(11) 0.2366(2) 0.0254(6) Uani 1 1 d . . . . .
P2 P 0.33980(19) 0.40020(10) 0.4934(2) 0.0230(6) Uani 1 1 d . . . . .
O1 O 0.2087(6) 0.4032(3) 0.0578(7) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.3701(6) 0.4038(3) 0.1028(7) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.1410(6) 0.3884(3) 0.4437(8) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.0529(7) 0.3642(4) 0.4341(9) 0.026(2) Uani 1 1 d . . . . .
C1A C 0.2122(11) 0.3906(5) -0.1280(10) 0.052(4) Uani 1 1 d . . . . .
H1AA H 0.2493 0.3596 -0.1010 0.078 Uiso 1 1 calc R U . . .
H1AB H 0.2304 0.4048 -0.1911 0.078 Uiso 1 1 calc R U . . .
H1AC H 0.1447 0.3821 -0.1522 0.078 Uiso 1 1 calc R U . . .
C2 C 0.0084(7) 0.3622(4) 0.5176(9) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.0357 0.3793 0.5864 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0750(8) 0.3354(4) 0.5012(10) 0.033(3) Uani 1 1 d . . . . .
H3 H -0.1039 0.3353 0.5595 0.040 Uiso 1 1 calc R U . . .
C4 C -0.1191(8) 0.3087(4) 0.4042(10) 0.032(3) Uani 1 1 d . . . . .
C5 C -0.0732(8) 0.3102(4) 0.3216(9) 0.033(3) Uani 1 1 d . . . . .
H5 H -0.1012 0.2926 0.2535 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0100(8) 0.3356(4) 0.3340(9) 0.030(3) Uani 1 1 d . . . . .
C7 C -0.2118(9) 0.2816(6) 0.3894(12) 0.052(4) Uani 1 1 d . . . . .
H7A H -0.2001 0.2480 0.4258 0.078 Uiso 1 1 calc R U . . .
H7B H -0.2440 0.2771 0.3096 0.078 Uiso 1 1 calc R U . . .
H7C H -0.2518 0.3021 0.4230 0.078 Uiso 1 1 calc R U . . .
C8 C 0.1717(7) 0.4304(4) 0.5166(8) 0.022(2) Uani 1 1 d . . . . .
C9 C 0.2688(7) 0.4417(4) 0.5521(8) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.3011(8) 0.4837(4) 0.6206(9) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.3674 0.4899 0.6455 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2428(8) 0.5169(4) 0.6545(9) 0.030(3) Uani 1 1 d . . . . .
C12 C 0.1462(9) 0.5050(4) 0.6174(9) 0.032(3) Uani 1 1 d . . . . .
H12 H 0.1030 0.5271 0.6379 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1105(7) 0.4627(4) 0.5524(9) 0.024(2) Uani 1 1 d . . . . .
H13 H 0.0446 0.4555 0.5319 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2791(9) 0.5646(4) 0.7240(10) 0.037(3) Uani 1 1 d . . . . .
H14A H 0.3149 0.5544 0.8000 0.056 Uiso 1 1 calc R U . . .
H14B H 0.2254 0.5861 0.7265 0.056 Uiso 1 1 calc R U . . .
H14C H 0.3205 0.5840 0.6903 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0173(9) 0.3811(5) 0.1267(10) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.0474 0.3783 0.0652 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0304(10) 0.4361(5) 0.1684(11) 0.043(3) Uani 1 1 d . . . . .
H16A H -0.0035 0.4412 0.2239 0.065 Uiso 1 1 calc R U . . .
H16B H 0.0051 0.4596 0.1056 0.065 Uiso 1 1 calc R U . . .
H16C H 0.0979 0.4430 0.2025 0.065 Uiso 1 1 calc R U . . .
C17 C -0.0877(9) 0.3703(6) 0.0757(10) 0.048(3) Uani 1 1 d . . . . .
H17A H -0.0961 0.3364 0.0404 0.071 Uiso 1 1 calc R U . . .
H17B H -0.1155 0.3965 0.0195 0.071 Uiso 1 1 calc R U . . .
H17C H -0.1193 0.3711 0.1343 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0625(8) 0.2722(5) 0.1684(9) 0.033(3) Uani 1 1 d . . . . .
H18 H -0.0069 0.2650 0.1397 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1037(9) 0.2712(5) 0.0714(10) 0.040(3) Uani 1 1 d . . . . .
H19A H 0.0633 0.2913 0.0094 0.061 Uiso 1 1 calc R U . . .
H19B H 0.1071 0.2357 0.0473 0.061 Uiso 1 1 calc R U . . .
H19C H 0.1674 0.2861 0.0947 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1097(10) 0.2298(5) 0.2529(10) 0.043(3) Uani 1 1 d . . . . .
H20A H 0.1773 0.2373 0.2845 0.065 Uiso 1 1 calc R U . . .
H20B H 0.1019 0.1965 0.2149 0.065 Uiso 1 1 calc R U . . .
H20C H 0.0797 0.2287 0.3130 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4105(8) 0.3597(4) 0.6102(9) 0.027(2) Uani 1 1 d . . . . .
H21 H 0.4449 0.3338 0.5780 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4842(9) 0.3887(5) 0.7006(10) 0.041(3) Uani 1 1 d . . . . .
H22A H 0.5329 0.4024 0.6696 0.061 Uiso 1 1 calc R U . . .
H22B H 0.5135 0.3654 0.7623 0.061 Uiso 1 1 calc R U . . .
H22C H 0.4536 0.4171 0.7279 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3404(9) 0.3308(5) 0.6562(10) 0.035(3) Uani 1 1 d . . . . .
H23A H 0.3098 0.3549 0.6947 0.053 Uiso 1 1 calc R U . . .
H23B H 0.3740 0.3045 0.7088 0.053 Uiso 1 1 calc R U . . .
H23C H 0.2922 0.3145 0.5946 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4263(8) 0.4437(4) 0.4575(9) 0.029(3) Uani 1 1 d . . . . .
H24 H 0.4609 0.4638 0.5252 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3702(9) 0.4804(4) 0.3685(10) 0.038(3) Uani 1 1 d . . . . .
H25A H 0.3275 0.4608 0.3074 0.057 Uiso 1 1 calc R U . . .
H25B H 0.4138 0.5005 0.3396 0.057 Uiso 1 1 calc R U . . .
H25C H 0.3331 0.5035 0.4008 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4974(8) 0.4129(5) 0.4169(10) 0.035(3) Uani 1 1 d . . . . .
H26A H 0.5268 0.3868 0.4725 0.053 Uiso 1 1 calc R U . . .
H26B H 0.5464 0.4359 0.4062 0.053 Uiso 1 1 calc R U . . .
H26C H 0.4648 0.3962 0.3460 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2981(7) 0.3536(4) 0.2295(9) 0.025(3) Uani 1 1 d . . . . .
C28 C 0.3247(8) 0.3184(4) 0.3058(8) 0.026(3) Uani 1 1 d . . . . .
C29 C 0.3932(7) 0.2802(4) 0.3574(9) 0.022(2) Uani 1 1 d . . . . .
C30 C 0.4780(8) 0.2764(4) 0.3332(10) 0.032(3) Uani 1 1 d . . . . .
H30 H 0.4895 0.2978 0.2773 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5468(8) 0.2416(5) 0.3891(10) 0.036(3) Uani 1 1 d . . . . .
H31 H 0.6051 0.2398 0.3718 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5312(9) 0.2094(4) 0.4704(10) 0.036(3) Uani 1 1 d D . . . .
C33 C 0.4461(9) 0.2120(4) 0.4945(10) 0.035(3) Uani 1 1 d . . . . .
H33 H 0.4341 0.1902 0.5495 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3778(8) 0.2472(4) 0.4366(9) 0.027(3) Uani 1 1 d . . . . .
H34 H 0.3187 0.2486 0.4523 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6047(10) 0.1754(5) 0.5351(11) 0.040(4) Uani 0.682(11) 1 d D . P A 1
F1 F 0.5995(10) 0.1630(6) 0.6357(12) 0.078(3) Uani 0.682(11) 1 d D . P A 1
F2 F 0.6049(10) 0.1299(5) 0.4879(12) 0.078(3) Uani 0.682(11) 1 d D . P A 1
F3 F 0.6915(10) 0.1946(6) 0.5599(14) 0.078(3) Uani 0.682(11) 1 d D . P A 1
C35A C 0.6098(15) 0.1759(10) 0.524(2) 0.040(4) Uani 0.318(11) 1 d D . P A 2
F1A F 0.580(2) 0.1366(12) 0.572(3) 0.078(3) Uani 0.318(11) 1 d D . P A 2
F2A F 0.660(2) 0.1550(12) 0.463(2) 0.078(3) Uani 0.318(11) 1 d D . P A 2
F3A F 0.678(2) 0.1973(14) 0.605(3) 0.078(3) Uani 0.318(11) 1 d D . P A 2
C36 C 0.2310(9) 0.4291(5) -0.0369(9) 0.036(3) Uani 1 1 d . . . . .
C37 C 0.3375(9) 0.4430(5) 0.0161(10) 0.040(3) Uani 1 1 d . . . . .
C38 C 0.1654(10) 0.4753(5) -0.0686(11) 0.048(4) Uani 1 1 d . . . . .
H38A H 0.1003 0.4636 -0.1025 0.072 Uiso 1 1 calc R U . . .
H38B H 0.1852 0.4967 -0.1220 0.072 Uiso 1 1 calc R U . . .
H38C H 0.1687 0.4955 -0.0015 0.072 Uiso 1 1 calc R U . . .
C39 C 0.3983(11) 0.4366(6) -0.0644(12) 0.061(4) Uani 1 1 d . . . . .
H39A H 0.4653 0.4412 -0.0231 0.092 Uiso 1 1 calc R U . . .
H39B H 0.3795 0.4624 -0.1238 0.092 Uiso 1 1 calc R U . . .
H39C H 0.3886 0.4022 -0.0974 0.092 Uiso 1 1 calc R U . . .
C40 C 0.3543(12) 0.4941(6) 0.0709(12) 0.062(4) Uani 1 1 d . . . . .
H40A H 0.3143 0.4979 0.1203 0.093 Uiso 1 1 calc R U . . .
H40B H 0.3388 0.5210 0.0139 0.093 Uiso 1 1 calc R U . . .
H40C H 0.4211 0.4970 0.1147 0.093 Uiso 1 1 calc R U . . .
B1 B 0.2931(9) 0.3877(5) 0.1298(11) 0.027(3) Uani 1 1 d . . . . .
F019 F 0.6921(10) 0.3190(5) 0.6600(13) 0.133(5) Uani 1 1 d . . . . .
C1S C 0.7612(10) 0.3582(6) 0.6850(14) 0.127(4) Uani 1 1 d G . . . .
C2S C 0.7527(9) 0.4005(7) 0.6153(12) 0.127(4) Uani 1 1 d G . . . .
H2S H 0.6961 0.4057 0.5562 0.152 Uiso 1 1 calc R U . . .
C3S C 0.8271(12) 0.4352(6) 0.6321(13) 0.127(4) Uani 1 1 d G . . . .
H3S H 0.8213 0.4641 0.5845 0.152 Uiso 1 1 calc R U . . .
C4S C 0.9099(10) 0.4275(6) 0.7186(14) 0.127(4) Uani 1 1 d G . . . .
H4S H 0.9607 0.4512 0.7301 0.152 Uiso 1 1 calc R U . . .
C5S C 0.9184(9) 0.3852(7) 0.7883(12) 0.127(4) Uani 1 1 d G . . . .
H5S H 0.9750 0.3800 0.8474 0.152 Uiso 1 1 calc R U . . .
C6S C 0.8441(12) 0.3505(5) 0.7715(13) 0.127(4) Uani 1 1 d G . . . .
H6S H 0.8499 0.3216 0.8192 0.152 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.310(3) . ?
Ir1 P2 2.287(3) . ?
Ir1 N1 2.015(10) . ?
Ir1 C27 2.165(11) . ?
Ir1 C28 2.101(12) . ?
P1 C6 1.813(12) . ?
P1 C15 1.844(12) . ?
P1 C18 1.844(12) . ?
P2 C9 1.808(11) . ?
P2 C21 1.857(11) . ?
P2 C24 1.861(11) . ?
O1 C36 1.484(14) . ?
O1 B1 1.367(15) . ?
O2 C37 1.466(14) . ?
O2 B1 1.346(15) . ?
N1 C1 1.419(14) . ?
N1 C8 1.414(13) . ?
C1 C2 1.394(15) . ?
C1 C6 1.436(15) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C36 1.483(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(17) . ?
C4 C5 1.397(16) . ?
C4 C7 1.504(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.403(15) . ?
C8 C13 1.402(15) . ?
C9 C10 1.386(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(16) . ?
C11 C12 1.400(16) . ?
C11 C14 1.524(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(15) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.519(17) . ?
C15 C17 1.521(16) . ?
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 H18 1.0000 . ?
C18 C19 1.513(17) . ?
C18 C20 1.547(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.521(16) . ?
C21 C23 1.526(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.517(16) . ?
C24 C26 1.526(16) . ?
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 1.301(15) . ?
C27 B1 1.519(17) . ?
C28 C29 1.430(15) . ?
C29 C30 1.378(15) . ?
C29 C34 1.382(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(17) . ?
C32 C33 1.379(17) . ?
C32 C35 1.451(17) . ?
C32 C35A 1.452(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(16) . ?
C34 H34 0.9500 . ?
C35 F1 1.326(8) . ?
C35 F2 1.327(8) . ?
C35 F3 1.327(8) . ?
C35A F1A 1.328(8) . ?
C35A F2A 1.328(8) . ?
C35A F3A 1.327(8) . ?
C36 C37 1.560(17) . ?
C36 C38 1.524(16) . ?
C37 C39 1.546(18) . ?
C37 C40 1.485(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F019 C1S 1.413(15) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S H2S 0.9500 . ?
C2S C3S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?

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
P2 Ir1 P1 163.81(10) . . ?
N1 Ir1 P1 81.8(2) . . ?
N1 Ir1 P2 82.2(2) . . ?
N1 Ir1 C27 163.6(4) . . ?
N1 Ir1 C28 160.8(4) . . ?
C27 Ir1 P1 94.7(3) . . ?
C27 Ir1 P2 99.9(3) . . ?
C28 Ir1 P1 104.9(3) . . ?
C28 Ir1 P2 91.1(3) . . ?
C28 Ir1 C27 35.5(4) . . ?
C6 P1 Ir1 99.9(4) . . ?
C6 P1 C15 104.3(6) . . ?
C6 P1 C18 106.6(5) . . ?
C15 P1 Ir1 116.5(4) . . ?
C18 P1 Ir1 122.4(4) . . ?
C18 P1 C15 105.1(5) . . ?
C9 P2 Ir1 100.3(3) . . ?
C9 P2 C21 106.2(5) . . ?
C9 P2 C24 104.8(5) . . ?
C21 P2 Ir1 118.6(4) . . ?
C21 P2 C24 105.7(5) . . ?
C24 P2 Ir1 119.5(3) . . ?
B1 O1 C36 106.8(9) . . ?
B1 O2 C37 106.7(9) . . ?
C1 N1 Ir1 119.7(7) . . ?
C8 N1 Ir1 119.6(7) . . ?
C8 N1 C1 120.7(10) . . ?
N1 C1 C6 117.6(10) . . ?
C2 C1 N1 125.3(9) . . ?
C2 C1 C6 116.9(10) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C36 C1A H1AA 109.5 . . ?
C36 C1A H1AB 109.5 . . ?
C36 C1A H1AC 109.5 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(10) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 118.2 . . ?
C2 C3 C4 123.6(11) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 115.6(10) . . ?
C3 C4 C7 121.3(11) . . ?
C5 C4 C7 123.0(11) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 C4 123.2(11) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 P1 113.4(8) . . ?
C5 C6 P1 126.4(9) . . ?
C5 C6 C1 120.2(11) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N1 118.1(10) . . ?
C13 C8 N1 123.9(10) . . ?
C13 C8 C9 118.0(10) . . ?
C8 C9 P2 114.1(8) . . ?
C10 C9 P2 126.1(8) . . ?
C10 C9 C8 119.7(10) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 C9 123.7(11) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 115.4(10) . . ?
C10 C11 C14 122.9(11) . . ?
C12 C11 C14 121.6(10) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.2(10) . . ?
C13 C12 H12 118.4 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(10) . . ?
C12 C13 H13 120.1 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 107.1 . . ?
C16 C15 P1 111.4(8) . . ?
C16 C15 H15 107.1 . . ?
C16 C15 C17 109.2(11) . . ?
C17 C15 P1 114.6(9) . . ?
C17 C15 H15 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 108.7 . . ?
C19 C18 P1 110.8(8) . . ?
C19 C18 H18 108.7 . . ?
C19 C18 C20 109.4(11) . . ?
C20 C18 P1 110.5(8) . . ?
C20 C18 H18 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 107.5 . . ?
C22 C21 P2 114.7(8) . . ?
C22 C21 H21 107.5 . . ?
C22 C21 C23 112.4(10) . . ?
C23 C21 P2 106.9(8) . . ?
C23 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 109.2 . . ?
C25 C24 P2 107.3(8) . . ?
C25 C24 H24 109.2 . . ?
C25 C24 C26 111.5(10) . . ?
C26 C24 P2 110.5(8) . . ?
C26 C24 H24 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Ir1 69.5(7) . . ?
C28 C27 B1 161.9(11) . . ?
B1 C27 Ir1 128.3(8) . . ?
C27 C28 Ir1 75.0(7) . . ?
C27 C28 C29 147.5(11) . . ?
C29 C28 Ir1 135.7(8) . . ?
C30 C29 C28 121.3(10) . . ?
C30 C29 C34 117.8(10) . . ?
C34 C29 C28 120.8(10) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(11) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(12) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C35 121.3(12) . . ?
C31 C32 C35A 114.8(16) . . ?
C33 C32 C31 119.4(11) . . ?
C33 C32 C35 119.2(12) . . ?
C33 C32 C35A 125.8(16) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.9(11) . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 122.3(11) . . ?
C29 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
F1 C35 C32 115.9(11) . . ?
F1 C35 F2 102.4(13) . . ?
F1 C35 F3 101.1(13) . . ?
F2 C35 C32 113.4(11) . . ?
F3 C35 C32 114.4(12) . . ?
F3 C35 F2 108.2(13) . . ?
F1A C35A C32 110(2) . . ?
F1A C35A F2A 105(3) . . ?
F2A C35A C32 119(2) . . ?
F3A C35A C32 115(2) . . ?
F3A C35A F1A 105(3) . . ?
F3A C35A F2A 101(3) . . ?
O1 C36 C37 101.4(9) . . ?
O1 C36 C38 107.1(10) . . ?
C1A C36 O1 106.0(10) . . ?
C1A C36 C37 114.9(11) . . ?
C1A C36 C38 112.0(11) . . ?
C38 C36 C37 114.2(11) . . ?
O2 C37 C36 102.9(9) . . ?
O2 C37 C39 106.4(10) . . ?
O2 C37 C40 107.9(10) . . ?
C39 C37 C36 113.9(11) . . ?
C40 C37 C36 114.6(12) . . ?
C40 C37 C39 110.4(12) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 B1 C27 122.0(10) . . ?
O2 B1 O1 114.6(10) . . ?
O2 B1 C27 123.4(10) . . ?
C2S C1S F019 120.6(14) . . ?
C2S C1S C6S 120.0 . . ?
C6S C1S F019 118.9(14) . . ?
C1S C2S H2S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 C6 C1 16.7(8) . . . . ?
Ir1 P1 C6 C5 -160.5(10) . . . . ?
Ir1 P1 C15 C16 -37.3(10) . . . . ?
Ir1 P1 C15 C17 -162.0(8) . . . . ?
Ir1 P1 C18 C19 -76.1(9) . . . . ?
Ir1 P1 C18 C20 45.4(10) . . . . ?
Ir1 P2 C9 C8 13.8(8) . . . . ?
Ir1 P2 C9 C10 -162.1(9) . . . . ?
Ir1 P2 C21 C22 -178.5(8) . . . . ?
Ir1 P2 C21 C23 -53.2(8) . . . . ?
Ir1 P2 C24 C25 47.6(9) . . . . ?
Ir1 P2 C24 C26 -74.2(8) . . . . ?
Ir1 N1 C1 C2 151.5(9) . . . . ?
Ir1 N1 C1 C6 -22.7(13) . . . . ?
Ir1 N1 C8 C9 -20.8(12) . . . . ?
Ir1 N1 C8 C13 156.8(8) . . . . ?
Ir1 C27 C28 C29 -163.5(18) . . . . ?
Ir1 C27 B1 O1 -48.4(16) . . . . ?
Ir1 C27 B1 O2 133.7(10) . . . . ?
Ir1 C28 C29 C30 -146.9(9) . . . . ?
Ir1 C28 C29 C34 30.6(16) . . . . ?
P2 C9 C10 C11 173.7(9) . . . . ?
O1 C36 C37 O2 26.8(11) . . . . ?
O1 C36 C37 C39 141.5(10) . . . . ?
O1 C36 C37 C40 -90.0(12) . . . . ?
N1 C1 C2 C3 -176.7(10) . . . . ?
N1 C1 C6 P1 0.4(13) . . . . ?
N1 C1 C6 C5 177.8(10) . . . . ?
N1 C8 C9 P2 1.7(12) . . . . ?
N1 C8 C9 C10 177.9(9) . . . . ?
N1 C8 C13 C12 -175.5(10) . . . . ?
C1 N1 C8 C9 158.7(9) . . . . ?
C1 N1 C8 C13 -23.6(15) . . . . ?
C1 C2 C3 C4 0.9(18) . . . . ?
C1A C36 C37 O2 -87.0(12) . . . . ?
C1A C36 C37 C39 27.7(15) . . . . ?
C1A C36 C37 C40 156.2(11) . . . . ?
C2 C1 C6 P1 -174.3(8) . . . . ?
C2 C1 C6 C5 3.2(16) . . . . ?
C2 C3 C4 C5 0.2(17) . . . . ?
C2 C3 C4 C7 -178.0(12) . . . . ?
C3 C4 C5 C6 0.5(18) . . . . ?
C4 C5 C6 P1 174.9(9) . . . . ?
C4 C5 C6 C1 -2.2(18) . . . . ?
C6 P1 C15 C16 71.7(10) . . . . ?
C6 P1 C15 C17 -52.9(11) . . . . ?
C6 P1 C18 C19 170.2(9) . . . . ?
C6 P1 C18 C20 -68.3(10) . . . . ?
C6 C1 C2 C3 -2.6(16) . . . . ?
C7 C4 C5 C6 178.6(12) . . . . ?
C8 N1 C1 C2 -28.1(16) . . . . ?
C8 N1 C1 C6 157.8(10) . . . . ?
C8 C9 C10 C11 -2.0(16) . . . . ?
C9 P2 C21 C22 -66.8(10) . . . . ?
C9 P2 C21 C23 58.5(8) . . . . ?
C9 P2 C24 C25 -63.6(9) . . . . ?
C9 P2 C24 C26 174.6(8) . . . . ?
C9 C8 C13 C12 2.1(15) . . . . ?
C9 C10 C11 C12 1.6(16) . . . . ?
C9 C10 C11 C14 -176.2(11) . . . . ?
C10 C11 C12 C13 0.8(17) . . . . ?
C11 C12 C13 C8 -2.7(17) . . . . ?
C13 C8 C9 P2 -176.1(7) . . . . ?
C13 C8 C9 C10 0.1(14) . . . . ?
C14 C11 C12 C13 178.6(11) . . . . ?
C15 P1 C6 C1 -104.0(9) . . . . ?
C15 P1 C6 C5 78.7(11) . . . . ?
C15 P1 C18 C19 59.9(10) . . . . ?
C15 P1 C18 C20 -178.7(9) . . . . ?
C18 P1 C6 C1 145.1(8) . . . . ?
C18 P1 C6 C5 -32.2(12) . . . . ?
C18 P1 C15 C16 -176.3(9) . . . . ?
C18 P1 C15 C17 59.1(11) . . . . ?
C21 P2 C9 C8 -110.2(8) . . . . ?
C21 P2 C9 C10 73.8(10) . . . . ?
C21 P2 C24 C25 -175.6(8) . . . . ?
C21 P2 C24 C26 62.7(9) . . . . ?
C24 P2 C9 C8 138.2(7) . . . . ?
C24 P2 C9 C10 -37.7(10) . . . . ?
C24 P2 C21 C22 44.2(10) . . . . ?
C24 P2 C21 C23 169.5(7) . . . . ?
C27 C28 C29 C30 10(2) . . . . ?
C27 C28 C29 C34 -172.5(15) . . . . ?
C28 C27 B1 O1 143(3) . . . . ?
C28 C27 B1 O2 -35(4) . . . . ?
C28 C29 C30 C31 175.5(10) . . . . ?
C28 C29 C34 C33 -175.3(10) . . . . ?
C29 C30 C31 C32 0.6(17) . . . . ?
C30 C29 C34 C33 2.3(16) . . . . ?
C30 C31 C32 C33 0.5(17) . . . . ?
C30 C31 C32 C35 -175.7(11) . . . . ?
C30 C31 C32 C35A -178.7(16) . . . . ?
C31 C32 C33 C34 -0.3(17) . . . . ?
C31 C32 C35 F1 153.2(14) . . . . ?
C31 C32 C35 F2 -88.7(17) . . . . ?
C31 C32 C35 F3 36.0(18) . . . . ?
C31 C32 C35A F1A -160(2) . . . . ?
C31 C32 C35A F2A -39(3) . . . . ?
C31 C32 C35A F3A 81(3) . . . . ?
C32 C33 C34 C29 -1.1(17) . . . . ?
C33 C32 C35 F1 -23.1(19) . . . . ?
C33 C32 C35 F2 95.0(16) . . . . ?
C33 C32 C35 F3 -140.2(14) . . . . ?
C33 C32 C35A F1A 21(3) . . . . ?
C33 C32 C35A F2A 142(2) . . . . ?
C33 C32 C35A F3A -98(3) . . . . ?
C34 C29 C30 C31 -2.0(16) . . . . ?
C35 C32 C33 C34 176.0(11) . . . . ?
C35 C32 C35A F1A 41(12) . . . . ?
C35 C32 C35A F2A 163(16) . . . . ?
C35 C32 C35A F3A -77(14) . . . . ?
C35A C32 C33 C34 178.8(18) . . . . ?
C35A C32 C35 F1 176(14) . . . . ?
C35A C32 C35 F2 -66(13) . . . . ?
C35A C32 C35 F3 59(13) . . . . ?
C36 O1 B1 O2 6.3(14) . . . . ?
C36 O1 B1 C27 -171.8(11) . . . . ?
C37 O2 B1 O1 12.3(14) . . . . ?
C37 O2 B1 C27 -169.7(11) . . . . ?
C38 C36 C37 O2 141.6(10) . . . . ?
C38 C36 C37 C39 -103.6(13) . . . . ?
C38 C36 C37 C40 24.8(15) . . . . ?
B1 O1 C36 C1A 99.8(11) . . . . ?
B1 O1 C36 C37 -20.5(12) . . . . ?
B1 O1 C36 C38 -140.5(11) . . . . ?
B1 O2 C37 C36 -24.3(13) . . . . ?
B1 O2 C37 C39 -144.3(11) . . . . ?
B1 O2 C37 C40 97.2(12) . . . . ?
B1 C27 C28 Ir1 171(3) . . . . ?
B1 C27 C28 C29 7(5) . . . . ?
F019 C1S C2S C3S -171.2(15) . . . . ?
F019 C1S C6S C5S 171.4(15) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_oz416
_audit_block_doi                 10.5517/cc1329s8
_database_code_depnum_ccdc_archive 'CCDC 1015119'
_audit_update_record             
;
2014-07-19 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_oz416               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT220_oz416               
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) 
RESPONSE: The terminal carbon atoms of B-O2-C2(CH3)4 group shows elongated 
thermal ellipsoids suggesting disorder of this group. No effort was made 
to model this disorder as this group does not influence the discussion of 
bonding of iridium, which is our major focus.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (PNP)Ir(H)(Bpin)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H53 B Ir N O2 P2'
_chemical_formula_weight         748.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.792(3)
_cell_length_b                   17.546(2)
_cell_length_c                   14.1242(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.435(6)
_cell_angle_gamma                90.00
_cell_volume                     3435.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    8.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0714
_exptl_absorpt_correction_T_max  0.1822
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61147
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         61.01
_reflns_number_total             5213
_reflns_number_gt                4176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0456P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5213
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.317201(13) 0.341746(10) 0.292721(15) 0.01150(8) Uani 1 1 d . . .
P1 P 0.43191(8) 0.25491(7) 0.29173(9) 0.0113(3) Uani 1 1 d . . .
P2 P 0.22957(8) 0.45147(7) 0.28596(10) 0.0151(3) Uani 1 1 d . . .
O1 O 0.1223(3) 0.2689(2) 0.2585(3) 0.0416(11) Uani 1 1 d . . .
O2 O 0.2415(2) 0.1815(2) 0.3153(3) 0.0315(9) Uani 1 1 d . . .
N1 N 0.3814(3) 0.4070(2) 0.2129(3) 0.0140(9) Uani 1 1 d . . .
C1 C 0.4758(3) 0.3892(3) 0.2196(3) 0.0136(10) Uani 1 1 d . . .
C2 C 0.5110(3) 0.3150(3) 0.2493(3) 0.0129(10) Uani 1 1 d . . .
C3 C 0.6045(3) 0.2953(3) 0.2594(4) 0.0177(11) Uani 1 1 d . . .
H3 H 0.6259 0.2447 0.2787 0.021 Uiso 1 1 calc R . .
C4 C 0.6681(3) 0.3471(3) 0.2421(4) 0.0195(11) Uani 1 1 d . . .
C5 C 0.6350(3) 0.4213(3) 0.2170(4) 0.0171(11) Uani 1 1 d . . .
H5 H 0.6776 0.4586 0.2075 0.020 Uiso 1 1 calc R . .
C6 C 0.5411(3) 0.4421(3) 0.2053(3) 0.0150(10) Uani 1 1 d . . .
H6 H 0.5207 0.4930 0.1873 0.018 Uiso 1 1 calc R . .
C7 C 0.7702(4) 0.3250(3) 0.2535(5) 0.0310(14) Uani 1 1 d . . .
H7A H 0.8138 0.3385 0.3215 0.047 Uiso 1 1 calc R . .
H7B H 0.7897 0.3522 0.2032 0.047 Uiso 1 1 calc R . .
H7C H 0.7733 0.2699 0.2434 0.047 Uiso 1 1 calc R . .
C8 C 0.3344(3) 0.4738(3) 0.1633(3) 0.0128(10) Uani 1 1 d . . .
C9 C 0.3495(3) 0.5059(3) 0.0788(3) 0.0145(10) Uani 1 1 d . . .
H9 H 0.3932 0.4822 0.0522 0.017 Uiso 1 1 calc R . .
C10 C 0.3017(3) 0.5715(3) 0.0339(4) 0.0178(11) Uani 1 1 d . . .
H10 H 0.3140 0.5920 -0.0226 0.021 Uiso 1 1 calc R . .
C11 C 0.2359(3) 0.6087(3) 0.0688(4) 0.0157(11) Uani 1 1 d . . .
C12 C 0.2176(3) 0.5744(3) 0.1482(4) 0.0174(11) Uani 1 1 d . . .
H12 H 0.1715 0.5973 0.1722 0.021 Uiso 1 1 calc R . .
C13 C 0.2633(3) 0.5077(3) 0.1950(4) 0.0138(10) Uani 1 1 d . . .
C14 C 0.1863(4) 0.6814(3) 0.0208(4) 0.0252(12) Uani 1 1 d . . .
H14A H 0.2327 0.7235 0.0388 0.038 Uiso 1 1 calc R . .
H14B H 0.1333 0.6925 0.0452 0.038 Uiso 1 1 calc R . .
H14C H 0.1606 0.6754 -0.0528 0.038 Uiso 1 1 calc R . .
C15 C 0.5140(3) 0.2157(3) 0.4116(3) 0.0156(10) Uani 1 1 d . . .
H15 H 0.5686 0.1904 0.3978 0.019 Uiso 1 1 calc R . .
C16 C 0.5555(4) 0.2801(3) 0.4860(4) 0.0242(12) Uani 1 1 d . . .
H16A H 0.5941 0.3138 0.4597 0.036 Uiso 1 1 calc R . .
H16B H 0.5965 0.2589 0.5510 0.036 Uiso 1 1 calc R . .
H16C H 0.5028 0.3093 0.4954 0.036 Uiso 1 1 calc R . .
C17 C 0.4647(4) 0.1559(3) 0.4555(4) 0.0202(11) Uani 1 1 d . . .
H17A H 0.4085 0.1786 0.4662 0.030 Uiso 1 1 calc R . .
H17B H 0.5102 0.1376 0.5201 0.030 Uiso 1 1 calc R . .
H17C H 0.4438 0.1130 0.4084 0.030 Uiso 1 1 calc R . .
C18 C 0.3964(3) 0.1723(3) 0.2070(4) 0.0171(11) Uani 1 1 d . . .
H18 H 0.3611 0.1363 0.2367 0.021 Uiso 1 1 calc R . .
C19 C 0.4804(4) 0.1282(3) 0.1940(4) 0.0234(12) Uani 1 1 d . . .
H19A H 0.5118 0.1598 0.1572 0.035 Uiso 1 1 calc R . .
H19B H 0.4562 0.0813 0.1559 0.035 Uiso 1 1 calc R . .
H19C H 0.5272 0.1153 0.2606 0.035 Uiso 1 1 calc R . .
C20 C 0.3251(4) 0.1980(3) 0.1038(4) 0.0229(12) Uani 1 1 d . . .
H20A H 0.2711 0.2252 0.1135 0.034 Uiso 1 1 calc R . .
H20B H 0.3006 0.1533 0.0609 0.034 Uiso 1 1 calc R . .
H20C H 0.3581 0.2320 0.0713 0.034 Uiso 1 1 calc R . .
C21 C 0.2713(4) 0.5042(3) 0.4082(4) 0.0228(12) Uani 1 1 d . . .
H21 H 0.2516 0.4732 0.4571 0.027 Uiso 1 1 calc R . .
C22 C 0.3805(4) 0.5073(3) 0.4490(4) 0.0247(12) Uani 1 1 d . . .
H22A H 0.4065 0.4558 0.4508 0.037 Uiso 1 1 calc R . .
H22B H 0.4026 0.5287 0.5174 0.037 Uiso 1 1 calc R . .
H22C H 0.4030 0.5396 0.4051 0.037 Uiso 1 1 calc R . .
C23 C 0.2277(4) 0.5832(3) 0.4056(4) 0.0331(14) Uani 1 1 d . . .
H23A H 0.2456 0.6157 0.3586 0.050 Uiso 1 1 calc R . .
H23B H 0.2521 0.6056 0.4734 0.050 Uiso 1 1 calc R . .
H23C H 0.1573 0.5790 0.3832 0.050 Uiso 1 1 calc R . .
C24 C 0.0971(3) 0.4603(3) 0.2422(4) 0.0204(11) Uani 1 1 d . . .
H24 H 0.0816 0.5160 0.2373 0.024 Uiso 1 1 calc R . .
C25 C 0.0581(4) 0.4261(3) 0.3204(5) 0.0336(14) Uani 1 1 d . . .
H25A H 0.0769 0.3723 0.3314 0.050 Uiso 1 1 calc R . .
H25B H -0.0125 0.4300 0.2953 0.050 Uiso 1 1 calc R . .
H25C H 0.0848 0.4540 0.3842 0.050 Uiso 1 1 calc R . .
C26 C 0.0506(4) 0.4264(3) 0.1366(4) 0.0328(14) Uani 1 1 d . . .
H26A H 0.0740 0.4537 0.0890 0.049 Uiso 1 1 calc R . .
H26B H -0.0196 0.4316 0.1151 0.049 Uiso 1 1 calc R . .
H26C H 0.0677 0.3724 0.1378 0.049 Uiso 1 1 calc R . .
C27 C 0.0764(4) 0.1945(3) 0.2468(6) 0.0445(18) Uani 1 1 d . . .
C28 C 0.1539(4) 0.1448(3) 0.3177(6) 0.0406(17) Uani 1 1 d . . .
C29 C 0.0545(6) 0.1658(4) 0.1354(6) 0.062(2) Uani 1 1 d . . .
H29A H 0.0200 0.2056 0.0878 0.093 Uiso 1 1 calc R . .
H29B H 0.0146 0.1198 0.1237 0.093 Uiso 1 1 calc R . .
H29C H 0.1153 0.1542 0.1253 0.093 Uiso 1 1 calc R . .
C30 C -0.0169(4) 0.2033(3) 0.2656(6) 0.0450(18) Uani 1 1 d . . .
H30A H -0.0038 0.2232 0.3339 0.068 Uiso 1 1 calc R . .
H30B H -0.0488 0.1536 0.2590 0.068 Uiso 1 1 calc R . .
H30C H -0.0590 0.2388 0.2161 0.068 Uiso 1 1 calc R . .
C31 C 0.1573(4) 0.0636(3) 0.2980(6) 0.051(2) Uani 1 1 d . . .
H31A H 0.1665 0.0562 0.2332 0.077 Uiso 1 1 calc R . .
H31B H 0.0966 0.0397 0.2954 0.077 Uiso 1 1 calc R . .
H31C H 0.2111 0.0402 0.3521 0.077 Uiso 1 1 calc R . .
C32 C 0.1541(5) 0.1539(4) 0.4292(5) 0.057(2) Uani 1 1 d . . .
H32A H 0.2161 0.1365 0.4772 0.086 Uiso 1 1 calc R . .
H32B H 0.1018 0.1233 0.4373 0.086 Uiso 1 1 calc R . .
H32C H 0.1445 0.2077 0.4421 0.086 Uiso 1 1 calc R . .
B1 B 0.2202(4) 0.2579(3) 0.2910(5) 0.0191(13) Uani 1 1 d . . .
H1 H 0.298(3) 0.310(3) 0.397(3) 0.016(12) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B1 2.049(6) . ?
Ir1 N1 2.057(4) . ?
Ir1 P1 2.2842(12) . ?
Ir1 P2 2.3042(12) . ?
Ir1 H1 1.69(4) . ?
P1 C2 1.824(5) . ?
P1 C18 1.836(5) . ?
P1 C15 1.837(5) . ?
P2 C13 1.823(5) . ?
P2 C24 1.843(5) . ?
P2 C21 1.864(5) . ?
O1 B1 1.372(7) . ?
O1 C27 1.454(7) . ?
O2 B1 1.392(7) . ?
O2 C28 1.458(6) . ?
N1 C1 1.403(6) . ?
N1 C8 1.416(6) . ?
C1 C6 1.404(6) . ?
C1 C2 1.410(7) . ?
C2 C3 1.385(6) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(7) . ?
C4 C7 1.512(7) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.406(6) . ?
C8 C13 1.410(6) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(7) . ?
C11 C14 1.510(7) . ?
C12 C13 1.397(7) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.520(7) . ?
C15 C17 1.528(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 1.528(7) . ?
C18 C20 1.538(7) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.514(7) . ?
C21 C23 1.523(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.528(7) . ?
C24 C25 1.536(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 C30 1.501(8) . ?
C27 C28 1.509(9) . ?
C27 C29 1.575(10) . ?
C28 C31 1.457(8) . ?
C28 C32 1.581(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
B1 Ir1 N1 148.0(2) . . ?
B1 Ir1 P1 92.26(16) . . ?
N1 Ir1 P1 83.24(11) . . ?
B1 Ir1 P2 102.60(16) . . ?
N1 Ir1 P2 82.68(11) . . ?
P1 Ir1 P2 164.89(4) . . ?
B1 Ir1 H1 56.1(15) . . ?
N1 Ir1 H1 155.8(16) . . ?
P1 Ir1 H1 97.6(15) . . ?
P2 Ir1 H1 93.0(15) . . ?
C2 P1 C18 108.2(2) . . ?
C2 P1 C15 103.1(2) . . ?
C18 P1 C15 104.6(2) . . ?
C2 P1 Ir1 100.33(16) . . ?
C18 P1 Ir1 119.11(16) . . ?
C15 P1 Ir1 119.81(16) . . ?
C13 P2 C24 103.8(2) . . ?
C13 P2 C21 107.5(2) . . ?
C24 P2 C21 103.8(2) . . ?
C13 P2 Ir1 101.11(15) . . ?
C24 P2 Ir1 126.93(16) . . ?
C21 P2 Ir1 112.13(16) . . ?
B1 O1 C27 108.0(4) . . ?
B1 O2 C28 107.7(4) . . ?
C1 N1 C8 121.6(4) . . ?
C1 N1 Ir1 118.5(3) . . ?
C8 N1 Ir1 119.4(3) . . ?
N1 C1 C6 124.2(4) . . ?
N1 C1 C2 118.8(4) . . ?
C6 C1 C2 116.9(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 P1 123.7(4) . . ?
C1 C2 P1 114.8(3) . . ?
C2 C3 C4 122.1(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.2(4) . . ?
C3 C4 C7 121.7(5) . . ?
C5 C4 C7 121.1(5) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 117.2(4) . . ?
C9 C8 N1 123.7(4) . . ?
C13 C8 N1 118.9(4) . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 122.3(4) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 116.2(4) . . ?
C12 C11 C14 122.1(4) . . ?
C10 C11 C14 121.7(4) . . ?
C11 C12 C13 123.3(4) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C8 119.7(4) . . ?
C12 C13 P2 125.5(3) . . ?
C8 C13 P2 114.4(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 111.4(4) . . ?
C16 C15 P1 109.7(3) . . ?
C17 C15 P1 112.1(3) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
P1 C15 H15 107.8 . . ?
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 C20 110.6(4) . . ?
C19 C18 P1 114.7(3) . . ?
C20 C18 P1 109.3(3) . . ?
C19 C18 H18 107.3 . . ?
C20 C18 H18 107.3 . . ?
P1 C18 H18 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 111.3(4) . . ?
C22 C21 P2 109.6(3) . . ?
C23 C21 P2 115.4(4) . . ?
C22 C21 H21 106.7 . . ?
C23 C21 H21 106.7 . . ?
P2 C21 H21 106.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 113.3(4) . . ?
C26 C24 P2 111.0(3) . . ?
C25 C24 P2 110.4(4) . . ?
C26 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
P2 C24 H24 107.3 . . ?
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 . . ?
O1 C27 C30 108.0(5) . . ?
O1 C27 C28 103.1(5) . . ?
C30 C27 C28 118.3(6) . . ?
O1 C27 C29 109.0(5) . . ?
C30 C27 C29 109.2(6) . . ?
C28 C27 C29 108.8(6) . . ?
C31 C28 O2 109.7(5) . . ?
C31 C28 C27 120.5(6) . . ?
O2 C28 C27 101.8(4) . . ?
C31 C28 C32 107.5(6) . . ?
O2 C28 C32 106.6(5) . . ?
C27 C28 C32 109.9(5) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 B1 O2 109.9(4) . . ?
O1 B1 Ir1 123.8(4) . . ?
O2 B1 Ir1 126.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 Ir1 P1 C2 161.2(2) . . . . ?
N1 Ir1 P1 C2 12.94(18) . . . . ?
P2 Ir1 P1 C2 -8.4(2) . . . . ?
B1 Ir1 P1 C18 43.5(2) . . . . ?
N1 Ir1 P1 C18 -104.8(2) . . . . ?
P2 Ir1 P1 C18 -126.1(2) . . . . ?
B1 Ir1 P1 C15 -87.2(2) . . . . ?
N1 Ir1 P1 C15 124.6(2) . . . . ?
P2 Ir1 P1 C15 103.3(2) . . . . ?
B1 Ir1 P2 C13 -137.1(2) . . . . ?
N1 Ir1 P2 C13 10.89(19) . . . . ?
P1 Ir1 P2 C13 32.2(2) . . . . ?
B1 Ir1 P2 C24 -20.2(3) . . . . ?
N1 Ir1 P2 C24 127.8(2) . . . . ?
P1 Ir1 P2 C24 149.1(2) . . . . ?
B1 Ir1 P2 C21 108.7(2) . . . . ?
N1 Ir1 P2 C21 -103.3(2) . . . . ?
P1 Ir1 P2 C21 -82.0(2) . . . . ?
B1 Ir1 N1 C1 -103.9(4) . . . . ?
P1 Ir1 N1 C1 -20.5(3) . . . . ?
P2 Ir1 N1 C1 154.0(3) . . . . ?
B1 Ir1 N1 C8 83.9(5) . . . . ?
P1 Ir1 N1 C8 167.3(3) . . . . ?
P2 Ir1 N1 C8 -18.1(3) . . . . ?
C8 N1 C1 C6 18.4(7) . . . . ?
Ir1 N1 C1 C6 -153.6(4) . . . . ?
C8 N1 C1 C2 -166.1(4) . . . . ?
Ir1 N1 C1 C2 21.9(5) . . . . ?
N1 C1 C2 C3 -178.4(4) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
N1 C1 C2 P1 -7.9(5) . . . . ?
C6 C1 C2 P1 167.9(3) . . . . ?
C18 P1 C2 C3 -71.2(4) . . . . ?
C15 P1 C2 C3 39.2(5) . . . . ?
Ir1 P1 C2 C3 163.3(4) . . . . ?
C18 P1 C2 C1 118.6(4) . . . . ?
C15 P1 C2 C1 -131.1(4) . . . . ?
Ir1 P1 C2 C1 -6.9(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
P1 C2 C3 C4 -169.0(4) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C2 C3 C4 C7 179.9(5) . . . . ?
C3 C4 C5 C6 -2.7(7) . . . . ?
C7 C4 C5 C6 179.4(5) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
N1 C1 C6 C5 177.5(4) . . . . ?
C2 C1 C6 C5 1.9(7) . . . . ?
C1 N1 C8 C9 33.3(7) . . . . ?
Ir1 N1 C8 C9 -154.9(4) . . . . ?
C1 N1 C8 C13 -151.5(4) . . . . ?
Ir1 N1 C8 C13 20.4(5) . . . . ?
C13 C8 C9 C10 4.9(7) . . . . ?
N1 C8 C9 C10 -179.8(4) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C9 C10 C11 C12 -2.9(7) . . . . ?
C9 C10 C11 C14 178.4(4) . . . . ?
C10 C11 C12 C13 2.1(7) . . . . ?
C14 C11 C12 C13 -179.1(5) . . . . ?
C11 C12 C13 C8 2.2(7) . . . . ?
C11 C12 C13 P2 -169.9(4) . . . . ?
C9 C8 C13 C12 -5.6(7) . . . . ?
N1 C8 C13 C12 178.8(4) . . . . ?
C9 C8 C13 P2 167.3(3) . . . . ?
N1 C8 C13 P2 -8.3(5) . . . . ?
C24 P2 C13 C12 34.7(5) . . . . ?
C21 P2 C13 C12 -74.8(5) . . . . ?
Ir1 P2 C13 C12 167.5(4) . . . . ?
C24 P2 C13 C8 -137.7(4) . . . . ?
C21 P2 C13 C8 112.7(4) . . . . ?
Ir1 P2 C13 C8 -4.9(4) . . . . ?
C2 P1 C15 C16 62.1(4) . . . . ?
C18 P1 C15 C16 175.1(3) . . . . ?
Ir1 P1 C15 C16 -48.1(4) . . . . ?
C2 P1 C15 C17 -173.6(3) . . . . ?
C18 P1 C15 C17 -60.5(4) . . . . ?
Ir1 P1 C15 C17 76.2(4) . . . . ?
C2 P1 C18 C19 53.0(4) . . . . ?
C15 P1 C18 C19 -56.3(4) . . . . ?
Ir1 P1 C18 C19 166.5(3) . . . . ?
C2 P1 C18 C20 -71.9(4) . . . . ?
C15 P1 C18 C20 178.7(3) . . . . ?
Ir1 P1 C18 C20 41.6(4) . . . . ?
C13 P2 C21 C22 -65.7(4) . . . . ?
C24 P2 C21 C22 -175.3(4) . . . . ?
Ir1 P2 C21 C22 44.6(4) . . . . ?
C13 P2 C21 C23 60.9(4) . . . . ?
C24 P2 C21 C23 -48.7(4) . . . . ?
Ir1 P2 C21 C23 171.1(3) . . . . ?
C13 P2 C24 C26 62.2(4) . . . . ?
C21 P2 C24 C26 174.5(4) . . . . ?
Ir1 P2 C24 C26 -53.5(4) . . . . ?
C13 P2 C24 C25 -171.3(4) . . . . ?
C21 P2 C24 C25 -59.0(4) . . . . ?
Ir1 P2 C24 C25 73.0(4) . . . . ?
B1 O1 C27 C30 150.6(5) . . . . ?
B1 O1 C27 C28 24.6(7) . . . . ?
B1 O1 C27 C29 -90.8(6) . . . . ?
B1 O2 C28 C31 154.9(6) . . . . ?
B1 O2 C28 C27 26.2(6) . . . . ?
B1 O2 C28 C32 -88.9(6) . . . . ?
O1 C27 C28 C31 -151.7(6) . . . . ?
C30 C27 C28 C31 89.2(8) . . . . ?
C29 C27 C28 C31 -36.1(8) . . . . ?
O1 C27 C28 O2 -30.2(6) . . . . ?
C30 C27 C28 O2 -149.3(5) . . . . ?
C29 C27 C28 O2 85.4(6) . . . . ?
O1 C27 C28 C32 82.5(6) . . . . ?
C30 C27 C28 C32 -36.6(7) . . . . ?
C29 C27 C28 C32 -161.9(5) . . . . ?
C27 O1 B1 O2 -8.7(7) . . . . ?
C27 O1 B1 Ir1 167.5(4) . . . . ?
C28 O2 B1 O1 -11.9(7) . . . . ?
C28 O2 B1 Ir1 172.1(4) . . . . ?
N1 Ir1 B1 O1 -77.1(6) . . . . ?
P1 Ir1 B1 O1 -158.0(5) . . . . ?
P2 Ir1 B1 O1 19.2(5) . . . . ?
N1 Ir1 B1 O2 98.4(5) . . . . ?
P1 Ir1 B1 O2 17.5(5) . . . . ?
P2 Ir1 B1 O2 -165.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17A O2 0.98 2.64 3.234(6) 119.2 .
C18 H18 O2 1.00 2.52 3.173(6) 122.4 .
C25 H25A O1 0.98 2.30 3.138(7) 143.0 .
C26 H26C O1 0.98 2.43 3.233(7) 139.2 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        61.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.832
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.132
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: (Me3Si)2O'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
