# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_irs8b_0m
_database_code_depnum_ccdc_archive 'CCDC 1030697'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H39 Cl Ir N2 P2, C2 H F3 O2, C2 F3 O2'
_chemical_formula_sum            'C50 H40 Cl F6 Ir N2 O4 P2'
_chemical_formula_weight         1136.43
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6693(6)
_cell_length_b                   34.6250(19)
_cell_length_c                   12.5781(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.980(4)
_cell_angle_gamma                90
_cell_volume                     4527.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
        wR2(int) was 0.0701 before and 0.0585 after correction.
        The Ratio of minimum to maximum transmission is 0.8043.
        The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36284
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7943
_reflns_number_total             11662
_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       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+2.6843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O1-H1
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F52B) = Uanis(F52A) = Uanis(F51B) = Uanis(F51A)
Uanis(C25) = Uanis(C26) = Uanis(C27)
4. Others
 Sof(F51B)=Sof(F52B)=1-FVAR(1)
 Sof(F52A)=Sof(F51A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C1A(H1A), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.58588(2) 0.64112(2) 0.65125(2) 0.01337(6) Uani 1 1 d . . . . .
Cl1 Cl 0.49489(13) 0.70283(4) 0.69394(11) 0.0202(3) Uani 1 1 d . . . . .
P1 P 0.62525(13) 0.62486(4) 0.83549(11) 0.0156(3) Uani 1 1 d . . . . .
P2 P 0.52449(12) 0.65599(4) 0.46539(11) 0.0143(3) Uani 1 1 d . . . . .
F3 F 0.1094(3) 0.56228(12) 0.7814(3) 0.0369(9) Uani 1 1 d . . . . .
O1 O 0.1207(4) 0.55815(15) 0.5704(4) 0.0348(11) Uani 1 1 d D . . . .
O2 O 0.3269(4) 0.54124(14) 0.6300(4) 0.0366(12) Uani 1 1 d . . . . .
O3 O 1.1180(4) 0.56723(14) 0.3726(4) 0.0339(11) Uani 1 1 d . . . . .
N1 N 0.7822(4) 0.66118(14) 0.6708(3) 0.0169(10) Uani 1 1 d . . . . .
N2 N 0.8671(4) 0.56734(14) 0.5833(4) 0.0193(10) Uani 1 1 d . . . . .
H2 H 0.9483 0.5709 0.5819 0.023 Uiso 1 1 calc R . . . .
C3 C 0.2185(5) 0.54610(18) 0.6402(5) 0.0238(13) Uani 1 1 d . . . . .
F4 F 0.2889(4) 0.53225(16) 0.8292(3) 0.0601(14) Uani 1 1 d . . . . .
F5 F 0.1209(4) 0.50262(12) 0.7401(4) 0.0551(12) Uani 1 1 d . . . . .
F6 F 1.0818(4) 0.61188(14) 0.1829(3) 0.0536(12) Uani 1 1 d . . . . .
C1 C 0.8623(5) 0.63496(16) 0.6404(4) 0.0148(12) Uani 1 1 d . . . . .
C4 C 0.7996(5) 0.59757(17) 0.6090(4) 0.0159(12) Uani 1 1 d . . . . .
C5 C 0.8165(5) 0.53232(18) 0.5598(5) 0.0232(13) Uani 1 1 d . . . . .
H5 H 0.8673 0.5119 0.5417 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6891(5) 0.52623(17) 0.5624(4) 0.0198(12) Uani 1 1 d . . . . .
H6 H 0.6511 0.5016 0.5448 0.024 Uiso 1 1 calc R . . . .
C7 C 0.6171(5) 0.55621(17) 0.5907(4) 0.0187(12) Uani 1 1 d . . . . .
H7 H 0.5305 0.5517 0.5946 0.022 Uiso 1 1 calc R . . . .
C2 C 0.6708(5) 0.59337(16) 0.6137(4) 0.0139(11) Uani 1 1 d . . . . .
C8 C 0.9914(5) 0.64354(19) 0.6443(4) 0.0233(12) Uani 1 1 d . . . . .
H8 H 1.0459 0.6252 0.6210 0.028 Uiso 1 1 calc R . . . .
C9 C 1.0373(5) 0.67931(18) 0.6829(5) 0.0245(14) Uani 1 1 d . . . . .
H9 H 1.1242 0.6860 0.6849 0.029 Uiso 1 1 calc R . . . .
C10 C 0.9586(5) 0.70544(18) 0.7187(5) 0.0218(13) Uani 1 1 d . . . . .
H10 H 0.9908 0.7296 0.7486 0.026 Uiso 1 1 calc R . . . .
C11 C 0.8300(5) 0.69532(17) 0.7098(4) 0.0212(13) Uani 1 1 d . . . . .
H11 H 0.7742 0.7134 0.7323 0.025 Uiso 1 1 calc R . . . .
C12 C 0.7412(5) 0.65815(17) 0.9177(4) 0.0164(12) Uani 1 1 d . . . . .
C13 C 0.6967(6) 0.69421(18) 0.9401(5) 0.0226(13) Uani 1 1 d . . . . .
H13 H 0.6074 0.6998 0.9185 0.027 Uiso 1 1 calc R . . . .
C14 C 0.7805(6) 0.72232(19) 0.9935(5) 0.0260(14) Uani 1 1 d . . . . .
H14 H 0.7479 0.7468 1.0079 0.031 Uiso 1 1 calc R . . . .
C15 C 0.9105(6) 0.7150(2) 1.0258(5) 0.0295(15) Uani 1 1 d . . . . .
H15 H 0.9676 0.7341 1.0634 0.035 Uiso 1 1 calc R . . . .
C16 C 0.9560(6) 0.6795(2) 1.0025(5) 0.0313(16) Uani 1 1 d . . . . .
H16 H 1.0458 0.6746 1.0229 0.038 Uiso 1 1 calc R . . . .
C17 C 0.8746(5) 0.65080(19) 0.9502(5) 0.0258(14) Uani 1 1 d . . . . .
H17 H 0.9081 0.6264 0.9363 0.031 Uiso 1 1 calc R . . . .
C18 C 0.6864(5) 0.57674(18) 0.8724(4) 0.0197(13) Uani 1 1 d . . . . .
C19 C 0.8059(5) 0.56414(18) 0.8531(4) 0.0213(13) Uani 1 1 d . . . . .
H19 H 0.8554 0.5814 0.8203 0.026 Uiso 1 1 calc R . . . .
C1A C 0.8518(6) 0.5273(2) 0.8811(5) 0.0287(15) Uani 1 1 d . . . . .
H1A H 0.9330 0.5197 0.8689 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7802(6) 0.5016(2) 0.9267(5) 0.0324(15) Uani 1 1 d . . . . .
H20 H 0.8128 0.4765 0.9473 0.039 Uiso 1 1 calc R . . . .
C21 C 0.6615(6) 0.51238(19) 0.9424(5) 0.0297(15) Uani 1 1 d . . . . .
H21 H 0.6112 0.4945 0.9721 0.036 Uiso 1 1 calc R . . . .
C22 C 0.6153(6) 0.54927(18) 0.9151(5) 0.0249(14) Uani 1 1 d . . . . .
H22 H 0.5328 0.5561 0.9257 0.030 Uiso 1 1 calc R . . . .
C23 C 0.4931(5) 0.62856(17) 0.9043(4) 0.0191(12) Uani 1 1 d . . . . .
C24 C 0.5191(6) 0.62579(18) 1.0187(4) 0.0233(13) Uani 1 1 d . . . . .
H24 H 0.6059 0.6234 1.0578 0.028 Uiso 1 1 calc R . . . .
C25 C 0.4243(5) 0.62638(19) 1.0754(5) 0.0281(9) Uani 1 1 d . . . . .
H25 H 0.4449 0.6235 1.1525 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2975(6) 0.63121(19) 1.0198(5) 0.0281(9) Uani 1 1 d . . . . .
H26 H 0.2310 0.6317 1.0589 0.034 Uiso 1 1 calc R . . . .
C27 C 0.2674(5) 0.63532(19) 0.9058(5) 0.0281(9) Uani 1 1 d . . . . .
H27 H 0.1807 0.6390 0.8675 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3660(5) 0.63388(18) 0.8492(4) 0.0235(14) Uani 1 1 d . . . . .
H28 H 0.3459 0.6366 0.7720 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6246(5) 0.69143(17) 0.4157(4) 0.0184(12) Uani 1 1 d . . . . .
C30 C 0.6588(5) 0.68953(18) 0.3145(5) 0.0212(13) Uani 1 1 d . . . . .
H30 H 0.6305 0.6685 0.2668 0.025 Uiso 1 1 calc R . . . .
C31 C 0.7342(5) 0.71843(19) 0.2837(5) 0.0258(14) Uani 1 1 d . . . . .
H31 H 0.7573 0.7166 0.2152 0.031 Uiso 1 1 calc R . . . .
C32 C 0.7762(5) 0.74967(19) 0.3507(5) 0.0244(14) Uani 1 1 d . . . . .
H32 H 0.8286 0.7690 0.3291 0.029 Uiso 1 1 calc R . . . .
C33 C 0.7407(5) 0.75235(19) 0.4495(5) 0.0261(14) Uani 1 1 d . . . . .
H33 H 0.7676 0.7739 0.4957 0.031 Uiso 1 1 calc R . . . .
C34 C 0.6652(5) 0.72342(18) 0.4820(5) 0.0211(13) Uani 1 1 d . . . . .
H34 H 0.6412 0.7256 0.5500 0.025 Uiso 1 1 calc R . . . .
C35 C 0.3605(5) 0.67472(16) 0.4130(4) 0.0146(11) Uani 1 1 d . . . . .
C36 C 0.2635(5) 0.66872(18) 0.4681(5) 0.0218(13) Uani 1 1 d . . . . .
H36 H 0.2824 0.6568 0.5379 0.026 Uiso 1 1 calc R . . . .
C37 C 0.1377(5) 0.68023(19) 0.4210(5) 0.0263(14) Uani 1 1 d . . . . .
H37 H 0.0709 0.6756 0.4583 0.032 Uiso 1 1 calc R . . . .
C38 C 0.1099(5) 0.69828(18) 0.3208(5) 0.0242(14) Uani 1 1 d . . . . .
H38 H 0.0245 0.7063 0.2896 0.029 Uiso 1 1 calc R . . . .
C39 C 0.2067(5) 0.70464(18) 0.2657(5) 0.0228(13) Uani 1 1 d . . . . .
H39 H 0.1874 0.7171 0.1965 0.027 Uiso 1 1 calc R . . . .
C40 C 0.3329(5) 0.69287(17) 0.3112(4) 0.0195(12) Uani 1 1 d . . . . .
H40 H 0.3992 0.6972 0.2732 0.023 Uiso 1 1 calc R . . . .
C41 C 0.5242(5) 0.61360(17) 0.3803(4) 0.0173(12) Uani 1 1 d . . . . .
C42 C 0.6363(5) 0.59993(16) 0.3541(4) 0.0152(11) Uani 1 1 d . . . . .
H42 H 0.7135 0.6145 0.3743 0.018 Uiso 1 1 calc R . . . .
C43 C 0.6365(6) 0.56523(19) 0.2987(5) 0.0254(14) Uani 1 1 d . . . . .
H43 H 0.7131 0.5567 0.2795 0.031 Uiso 1 1 calc R . . . .
C44 C 0.5269(6) 0.54298(19) 0.2713(5) 0.0255(14) Uani 1 1 d . . . . .
H44 H 0.5281 0.5190 0.2350 0.031 Uiso 1 1 calc R . . . .
C45 C 0.4147(6) 0.55610(19) 0.2976(5) 0.0264(14) Uani 1 1 d . . . . .
H45 H 0.3386 0.5410 0.2783 0.032 Uiso 1 1 calc R . . . .
C46 C 0.4123(6) 0.59091(17) 0.3517(5) 0.0214(12) Uani 1 1 d . . . . .
H46 H 0.3349 0.5995 0.3695 0.026 Uiso 1 1 calc R . . . .
C47 C 0.1853(6) 0.5359(2) 0.7495(5) 0.0293(15) Uani 1 1 d . . . . .
O48 O 0.9440(4) 0.60116(15) 0.3871(4) 0.0395(12) Uani 1 1 d . . . . .
C49 C 1.0141(6) 0.5869(2) 0.3355(5) 0.0273(14) Uani 1 1 d . . . . .
C50 C 0.9914(8) 0.5931(3) 0.2120(6) 0.052(2) Uani 1 1 d . . . . .
F51B F 0.8781(10) 0.5992(4) 0.1611(7) 0.0554(16) Uani 0.522(7) 1 d . . P A 2
F52B F 1.0140(10) 0.5556(3) 0.1610(7) 0.0554(16) Uani 0.522(7) 1 d . . P A 2
H H 0.457(5) 0.6208(16) 0.645(4) 0.015(14) Uiso 1 1 d . . . . .
F52A F 0.9406(12) 0.5649(4) 0.1597(8) 0.0554(16) Uani 0.478(7) 1 d . . P A 1
F51A F 0.8907(11) 0.6222(4) 0.1889(8) 0.0554(16) Uani 0.478(7) 1 d . . P A 1
H1 H 0.146(7) 0.564(2) 0.504(4) 0.07(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4556(14) . ?
Ir1 P1 2.3295(14) . ?
Ir1 P2 2.3390(13) . ?
Ir1 N1 2.167(4) . ?
Ir1 C2 1.992(6) . ?
Ir1 H 1.53(5) . ?
P1 C12 1.831(6) . ?
P1 C18 1.811(6) . ?
P1 C23 1.817(6) . ?
P2 C29 1.827(6) . ?
P2 C35 1.844(5) . ?
P2 C41 1.816(6) . ?
F3 C47 1.342(7) . ?
O1 C3 1.274(7) . ?
O1 H1 0.96(2) . ?
O2 C3 1.204(6) . ?
O3 C49 1.296(7) . ?
N1 C1 1.360(7) . ?
N1 C11 1.336(7) . ?
N2 H2 0.8800 . ?
N2 C4 1.350(7) . ?
N2 C5 1.333(7) . ?
C3 C47 1.535(9) . ?
F4 C47 1.321(7) . ?
F5 C47 1.332(7) . ?
F6 C50 1.283(8) . ?
C1 C4 1.470(8) . ?
C1 C8 1.399(7) . ?
C4 C2 1.397(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9500 . ?
C7 C2 1.411(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(8) . ?
C12 C17 1.413(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(7) . ?
C18 C22 1.397(8) . ?
C19 H19 0.9500 . ?
C19 C1A 1.384(9) . ?
C1A H1A 0.9500 . ?
C1A C20 1.379(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(7) . ?
C23 C28 1.390(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.405(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(8) . ?
C29 C34 1.395(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(8) . ?
C35 C40 1.398(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(7) . ?
C41 C46 1.407(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(8) . ?
C46 H46 0.9500 . ?
O48 C49 1.200(7) . ?
C49 C50 1.532(9) . ?
C50 F51B 1.252(12) . ?
C50 F52B 1.492(15) . ?
C50 F52A 1.233(14) . ?
C50 F51A 1.454(15) . ?

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
Cl1 Ir1 H 91(2) . . ?
P1 Ir1 Cl1 89.12(5) . . ?
P1 Ir1 P2 174.20(5) . . ?
P1 Ir1 H 84(2) . . ?
P2 Ir1 Cl1 89.50(5) . . ?
P2 Ir1 H 90(2) . . ?
N1 Ir1 Cl1 96.65(13) . . ?
N1 Ir1 P1 90.64(12) . . ?
N1 Ir1 P2 95.12(12) . . ?
N1 Ir1 H 171(2) . . ?
C2 Ir1 Cl1 175.58(16) . . ?
C2 Ir1 P1 92.59(14) . . ?
C2 Ir1 P2 89.19(14) . . ?
C2 Ir1 N1 79.3(2) . . ?
C2 Ir1 H 93(2) . . ?
C12 P1 Ir1 110.97(17) . . ?
C18 P1 Ir1 116.81(18) . . ?
C18 P1 C12 106.0(3) . . ?
C18 P1 C23 102.5(3) . . ?
C23 P1 Ir1 118.10(18) . . ?
C23 P1 C12 100.6(2) . . ?
C29 P2 Ir1 115.84(18) . . ?
C29 P2 C35 102.9(2) . . ?
C35 P2 Ir1 117.68(18) . . ?
C41 P2 Ir1 111.98(18) . . ?
C41 P2 C29 105.4(3) . . ?
C41 P2 C35 101.4(2) . . ?
C3 O1 H1 109(5) . . ?
C1 N1 Ir1 114.0(3) . . ?
C11 N1 Ir1 127.2(4) . . ?
C11 N1 C1 118.8(5) . . ?
C4 N2 H2 118.4 . . ?
C5 N2 H2 118.4 . . ?
C5 N2 C4 123.2(5) . . ?
O1 C3 C47 112.0(5) . . ?
O2 C3 O1 129.0(6) . . ?
O2 C3 C47 118.9(5) . . ?
N1 C1 C4 112.7(4) . . ?
N1 C1 C8 121.6(5) . . ?
C8 C1 C4 125.6(5) . . ?
N2 C4 C1 120.8(5) . . ?
N2 C4 C2 120.8(5) . . ?
C2 C4 C1 118.2(5) . . ?
N2 C5 H5 120.5 . . ?
N2 C5 C6 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C2 120.9(5) . . ?
C2 C7 H7 119.5 . . ?
C4 C2 Ir1 115.3(4) . . ?
C4 C2 C7 116.3(5) . . ?
C7 C2 Ir1 128.3(4) . . ?
C1 C8 H8 120.9 . . ?
C9 C8 C1 118.2(6) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.0(6) . . ?
C11 C10 H10 121.0 . . ?
N1 C11 C10 122.6(6) . . ?
N1 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C12 P1 117.5(4) . . ?
C13 C12 C17 118.2(5) . . ?
C17 C12 P1 124.0(5) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(6) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(6) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.5(6) . . ?
C16 C17 H17 120.3 . . ?
C19 C18 P1 121.7(4) . . ?
C22 C18 P1 121.9(4) . . ?
C22 C18 C19 116.3(6) . . ?
C18 C19 H19 119.3 . . ?
C1A C19 C18 121.3(6) . . ?
C1A C19 H19 119.3 . . ?
C19 C1A H1A 119.9 . . ?
C20 C1A C19 120.2(6) . . ?
C20 C1A H1A 119.9 . . ?
C1A C20 H20 120.1 . . ?
C21 C20 C1A 119.9(6) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C18 C22 H22 119.0 . . ?
C21 C22 C18 122.0(6) . . ?
C21 C22 H22 119.0 . . ?
C24 C23 P1 119.1(4) . . ?
C28 C23 P1 123.1(4) . . ?
C28 C23 C24 117.7(5) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.4(5) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 120.8(5) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 P2 124.8(5) . . ?
C34 C29 P2 117.1(4) . . ?
C34 C29 C30 118.1(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(6) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(6) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 121.0(6) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 P2 121.7(4) . . ?
C36 C35 C40 119.9(5) . . ?
C40 C35 P2 118.2(4) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.4(5) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 P2 121.7(4) . . ?
C42 C41 C46 118.3(5) . . ?
C46 C41 P2 119.4(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(6) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(6) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(6) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(6) . . ?
C45 C46 H46 119.9 . . ?
F3 C47 C3 112.7(5) . . ?
F4 C47 F3 107.2(5) . . ?
F4 C47 C3 112.3(5) . . ?
F4 C47 F5 108.2(6) . . ?
F5 C47 F3 106.3(5) . . ?
F5 C47 C3 109.8(5) . . ?
O3 C49 C50 111.5(6) . . ?
O48 C49 O3 127.4(6) . . ?
O48 C49 C50 121.0(6) . . ?
F6 C50 C49 113.7(6) . . ?
F6 C50 F52B 96.5(7) . . ?
F6 C50 F51A 99.2(8) . . ?
F51B C50 F6 118.0(8) . . ?
F51B C50 C49 117.2(8) . . ?
F51B C50 F52B 99.1(9) . . ?
F52B C50 C49 108.2(7) . . ?
F52A C50 F6 121.1(9) . . ?
F52A C50 C49 112.5(8) . . ?
F52A C50 F51A 103.1(9) . . ?
F51A C50 C49 103.9(7) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_irs10a
_database_code_depnum_ccdc_archive 'CCDC 1030698'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H39 Cl Ir N2 P2, B F4'
_chemical_formula_sum            'C46 H39 B Cl F4 Ir N2 P2'
_chemical_formula_weight         996.19
_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 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.919(2)
_cell_length_b                   13.380(3)
_cell_length_c                   16.790(3)
_cell_angle_alpha                76.140(8)
_cell_angle_beta                 73.984(8)
_cell_angle_gamma                87.580(8)
_cell_volume                     2078.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5564
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessings, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         1.299
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9742
_reflns_number_total             10726
_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        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+0.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C22(H22), C44(H44), C40(H40), C14(H14), C24(H24), C39(H39),
 C34(H34), C41(H41), C45(H45), C2(H2), C35(H35), C26(H26), C9(H9), C10(H10),
 C28(H28), C18(H18), C47(H47), C16(H16), C37(H37), C4(H4), C3(H3), C21(H21),
 C11(H11), C29(H29), C17(H17), C27(H27), C33(H33), C30(H30), C23(H23), C6(H6),
 C15(H15), C5(H5), C8(H8), C36(H36), C12(H12), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.40980(2) 0.19962(2) 0.27762(2) 0.01189(3) Uani 1 1 d . . . . .
Cl31 Cl 0.15558(6) 0.18289(5) 0.30363(4) 0.01732(12) Uani 1 1 d . . . . .
P4AH P 0.38189(7) 0.25909(5) 0.40152(4) 0.01448(12) Uani 1 1 d . . . . .
N1 N 0.8036(2) 0.34727(17) 0.17040(14) 0.0185(4) Uani 1 1 d . . . . .
P30E P 0.44145(6) 0.11229(5) 0.16896(4) 0.01305(12) Uani 1 1 d . . . . .
N2 N 0.4297(2) 0.35373(15) 0.19595(13) 0.0146(4) Uani 1 1 d . . . . .
C46 C 0.3510(3) 0.5120(2) 0.12340(18) 0.0227(6) Uani 1 1 d . . . . .
H46 H 0.2753 0.5528 0.1111 0.027 Uiso 1 1 calc R . . . .
C22 C 0.9187(3) 0.0679(2) 0.07325(19) 0.0293(7) Uani 1 1 d . . . . .
H22 H 1.0176 0.0614 0.0562 0.035 Uiso 1 1 calc R . . . .
C44 C 0.5951(3) 0.4895(2) 0.11057(17) 0.0227(6) Uani 1 1 d . . . . .
H44 H 0.6894 0.5149 0.0887 0.027 Uiso 1 1 calc R . . . .
C40 C 0.8592(3) 0.1859(2) 0.24562(17) 0.0194(5) Uani 1 1 d . . . . .
H40 H 0.9273 0.1392 0.2614 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6504(3) 0.3390(2) 0.38046(16) 0.0193(5) Uani 1 1 d . . . . .
H14 H 0.6264 0.3968 0.3420 0.023 Uiso 1 1 calc R . . . .
C24 C 0.7137(3) 0.1678(2) 0.06696(16) 0.0189(5) Uani 1 1 d . . . . .
H24 H 0.6727 0.2299 0.0447 0.023 Uiso 1 1 calc R . . . .
C39 C 0.7190(3) 0.15694(19) 0.27228(16) 0.0163(5) Uani 1 1 d . . . . .
H39 H 0.6910 0.0905 0.3082 0.020 Uiso 1 1 calc R . . . .
C34 C 0.2185(3) -0.1426(2) 0.17081(17) 0.0211(5) Uani 1 1 d . . . . .
H34 H 0.1666 -0.1613 0.1366 0.025 Uiso 1 1 calc R . . . .
C41 C 0.8993(3) 0.2835(2) 0.19577(17) 0.0210(5) Uani 1 1 d . . . . .
H41 H 0.9949 0.3055 0.1794 0.025 Uiso 1 1 calc R . . . .
C45 C 0.4874(3) 0.5496(2) 0.08913(19) 0.0264(6) Uani 1 1 d . . . . .
H45 H 0.5071 0.6158 0.0514 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1950(3) 0.09444(19) 0.50217(17) 0.0202(5) Uani 1 1 d . . . . .
H2 H 0.2175 0.0666 0.4532 0.024 Uiso 1 1 calc R . . . .
C35 C 0.2357(3) -0.2136(2) 0.24210(18) 0.0250(6) Uani 1 1 d . . . . .
H35 H 0.1982 -0.2817 0.2559 0.030 Uiso 1 1 calc R . . . .
C26 C 0.4561(3) 0.15384(19) -0.00639(16) 0.0185(5) Uani 1 1 d . . . . .
H26 H 0.5374 0.1131 -0.0122 0.022 Uiso 1 1 calc R . . . .
C19 C 0.6273(3) 0.08762(19) 0.12604(15) 0.0157(5) Uani 1 1 d . . . . .
C0AA C 0.2612(3) 0.18520(19) 0.49967(16) 0.0184(5) Uani 1 1 d . . . . .
C9 C 0.2965(3) 0.5515(2) 0.44085(18) 0.0233(6) Uani 1 1 d . . . . .
H9 H 0.3350 0.6009 0.4612 0.028 Uiso 1 1 calc R . . . .
C10 C 0.1714(3) 0.5706(2) 0.41896(17) 0.0221(5) Uani 1 1 d . . . . .
H10 H 0.1228 0.6320 0.4259 0.026 Uiso 1 1 calc R . . . .
C28 C 0.2849(3) 0.2507(2) -0.06876(17) 0.0221(5) Uani 1 1 d . . . . .
H28 H 0.2496 0.2765 -0.1167 0.027 Uiso 1 1 calc R . . . .
C18 C 0.5866(3) 0.1780(2) 0.48450(16) 0.0201(5) Uani 1 1 d . . . . .
H18 H 0.5194 0.1248 0.5172 0.024 Uiso 1 1 calc R . . . .
C47 C 0.3264(3) 0.41354(19) 0.17606(16) 0.0186(5) Uani 1 1 d . . . . .
H47 H 0.2324 0.3875 0.1989 0.022 Uiso 1 1 calc R . . . .
C16 C 0.8212(3) 0.2483(2) 0.44646(18) 0.0254(6) Uani 1 1 d . . . . .
H16 H 0.9138 0.2434 0.4526 0.030 Uiso 1 1 calc R . . . .
C43 C 0.5644(3) 0.39214(19) 0.16413(16) 0.0162(5) Uani 1 1 d . . . . .
C38 C 0.6167(3) 0.22343(18) 0.24751(15) 0.0146(5) Uani 1 1 d . . . . .
C37 C 0.3644(3) -0.08525(19) 0.27323(16) 0.0209(5) Uani 1 1 d . . . . .
H37 H 0.4112 -0.0656 0.3096 0.025 Uiso 1 1 calc R . . . .
C7 C 0.3116(3) 0.38811(18) 0.40156(16) 0.0177(5) Uani 1 1 d . . . . .
C13 C 0.5486(3) 0.26152(19) 0.42725(15) 0.0160(5) Uani 1 1 d . . . . .
C4 C 0.0630(3) 0.0842(2) 0.64789(19) 0.0302(7) Uani 1 1 d . . . . .
H4 H -0.0050 0.0500 0.6981 0.036 Uiso 1 1 calc R . . . .
C3 C 0.0959(3) 0.0443(2) 0.57598(19) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.0507 -0.0175 0.5771 0.033 Uiso 1 1 calc R . . . .
C42 C 0.6654(3) 0.31998(19) 0.19379(15) 0.0150(5) Uani 1 1 d . . . . .
C21 C 0.8353(3) -0.0126(2) 0.1308(2) 0.0279(6) Uani 1 1 d . . . . .
H21 H 0.8771 -0.0748 0.1521 0.033 Uiso 1 1 calc R . . . .
C11 C 0.1175(3) 0.4996(2) 0.38684(17) 0.0222(5) Uani 1 1 d . . . . .
H11 H 0.0325 0.5130 0.3709 0.027 Uiso 1 1 calc R . . . .
C29 C 0.2160(3) 0.27006(19) 0.00988(17) 0.0198(5) Uani 1 1 d . . . . .
H29 H 0.1336 0.3097 0.0156 0.024 Uiso 1 1 calc R . . . .
C17 C 0.7225(3) 0.1724(2) 0.49369(17) 0.0237(6) Uani 1 1 d . . . . .
H17 H 0.7469 0.1156 0.5329 0.028 Uiso 1 1 calc R . . . .
C27 C 0.4059(3) 0.1932(2) -0.07683(16) 0.0214(5) Uani 1 1 d . . . . .
H27 H 0.4544 0.1808 -0.1307 0.026 Uiso 1 1 calc R . . . .
C33 C 0.2776(3) -0.04337(19) 0.14922(16) 0.0180(5) Uani 1 1 d . . . . .
H33 H 0.2667 0.0046 0.0997 0.022 Uiso 1 1 calc R . . . .
C30 C 0.2672(3) 0.23161(18) 0.08067(16) 0.0174(5) Uani 1 1 d . . . . .
H30 H 0.2194 0.2451 0.1343 0.021 Uiso 1 1 calc R . . . .
C23 C 0.8583(3) 0.1579(2) 0.04048(18) 0.0260(6) Uani 1 1 d . . . . .
H23 H 0.9153 0.2127 0.0001 0.031 Uiso 1 1 calc R . . . .
C6 C 0.2287(3) 0.2239(2) 0.57324(18) 0.0276(6) Uani 1 1 d . . . . .
H6 H 0.2749 0.2848 0.5730 0.033 Uiso 1 1 calc R . . . .
C25 C 0.3882(3) 0.17355(18) 0.07294(15) 0.0156(5) Uani 1 1 d . . . . .
C15 C 0.7854(3) 0.3324(2) 0.38949(17) 0.0229(6) Uani 1 1 d . . . . .
H15 H 0.8533 0.3852 0.3570 0.027 Uiso 1 1 calc R . . . .
C5 C 0.1293(4) 0.1736(2) 0.64628(19) 0.0337(7) Uani 1 1 d . . . . .
H5 H 0.1067 0.2008 0.6956 0.040 Uiso 1 1 calc R . . . .
C8 C 0.3662(3) 0.4601(2) 0.43313(17) 0.0220(5) Uani 1 1 d . . . . .
H8 H 0.4509 0.4469 0.4494 0.026 Uiso 1 1 calc R . . . .
C36 C 0.3085(3) -0.1845(2) 0.29354(18) 0.0255(6) Uani 1 1 d . . . . .
H36 H 0.3199 -0.2328 0.3427 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3524(3) -0.01399(18) 0.19970(16) 0.0156(5) Uani 1 1 d . . . . .
C12 C 0.1870(3) 0.4092(2) 0.37794(17) 0.0201(5) Uani 1 1 d . . . . .
H12 H 0.1497 0.3612 0.3556 0.024 Uiso 1 1 calc R . . . .
C20 C 0.6901(3) -0.0029(2) 0.15767(17) 0.0206(5) Uani 1 1 d . . . . .
H20 H 0.6337 -0.0583 0.1977 0.025 Uiso 1 1 calc R . . . .
H H 0.421(3) 0.097(2) 0.333(2) 0.030(8) Uiso 1 1 d . . . . .
B1 B 0.9541(4) 0.5698(3) 0.1740(3) 0.0371(8) Uani 1 1 d . . . . .
F0AA F 1.02350(18) 0.49098(14) 0.21421(12) 0.0366(4) Uani 1 1 d . . . . .
F4 F 0.8197(3) 0.5728(2) 0.22448(19) 0.0914(10) Uani 1 1 d . . . . .
F1AA F 1.0251(3) 0.65883(17) 0.14702(19) 0.0837(10) Uani 1 1 d . . . . .
F1 F 0.9325(3) 0.54093(16) 0.10118(15) 0.0571(6) Uani 1 1 d . . . . .
H1 H 0.836(3) 0.415(2) 0.1399(19) 0.024(8) 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 Cl31 2.4480(8) . ?
Ir1 P4AH 2.3440(7) . ?
Ir1 P30E 2.3380(7) . ?
Ir1 N2 2.168(2) . ?
Ir1 C38 1.994(2) . ?
Ir1 H 1.48(3) . ?
P4AH C0AA 1.832(3) . ?
P4AH C7 1.835(3) . ?
P4AH C13 1.824(3) . ?
N1 C41 1.339(3) . ?
N1 C42 1.357(3) . ?
N1 H1 0.94(3) . ?
P30E C19 1.832(3) . ?
P30E C25 1.831(2) . ?
P30E C32 1.832(2) . ?
N2 C47 1.340(3) . ?
N2 C43 1.367(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.379(4) . ?
C46 C47 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.383(4) . ?
C22 C23 1.384(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C44 C43 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(4) . ?
C40 C41 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.404(4) . ?
C14 C15 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C19 1.403(4) . ?
C24 C23 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.404(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C34 C33 1.398(3) . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C2 H2 0.9500 . ?
C2 C0AA 1.391(4) . ?
C2 C3 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C26 C25 1.398(3) . ?
C19 C20 1.396(4) . ?
C0AA C6 1.404(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C9 C8 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C28 C27 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C13 1.402(3) . ?
C18 C17 1.396(4) . ?
C47 H47 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C16 C15 1.396(4) . ?
C43 C42 1.465(3) . ?
C38 C42 1.403(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.388(4) . ?
C37 C32 1.398(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.397(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(4) . ?
C4 C5 1.381(4) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.396(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(3) . ?
C17 H17 0.9500 . ?
C27 H27 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.398(3) . ?
C30 H30 0.9500 . ?
C30 C25 1.394(3) . ?
C23 H23 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.386(4) . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C36 H36 0.9500 . ?
C12 H12 0.9500 . ?
C20 H20 0.9500 . ?
B1 F0AA 1.377(4) . ?
B1 F4 1.373(5) . ?
B1 F1AA 1.325(4) . ?
B1 F1 1.438(5) . ?

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
Cl31 Ir1 H 94.1(12) . . ?
P4AH Ir1 Cl31 91.62(2) . . ?
P4AH Ir1 H 84.6(12) . . ?
P30E Ir1 Cl31 89.23(2) . . ?
P30E Ir1 P4AH 170.07(2) . . ?
P30E Ir1 H 85.5(12) . . ?
N2 Ir1 Cl31 95.55(6) . . ?
N2 Ir1 P4AH 93.38(6) . . ?
N2 Ir1 P30E 96.39(6) . . ?
N2 Ir1 H 170.1(12) . . ?
C38 Ir1 Cl31 174.92(7) . . ?
C38 Ir1 P4AH 90.27(7) . . ?
C38 Ir1 P30E 89.73(7) . . ?
C38 Ir1 N2 79.62(9) . . ?
C38 Ir1 H 90.7(12) . . ?
C0AA P4AH Ir1 117.05(9) . . ?
C0AA P4AH C7 99.68(11) . . ?
C7 P4AH Ir1 117.49(8) . . ?
C13 P4AH Ir1 111.06(8) . . ?
C13 P4AH C0AA 104.74(12) . . ?
C13 P4AH C7 105.27(11) . . ?
C41 N1 C42 122.0(2) . . ?
C41 N1 H1 116.4(18) . . ?
C42 N1 H1 121.4(18) . . ?
C19 P30E Ir1 111.07(8) . . ?
C19 P30E C32 105.07(11) . . ?
C25 P30E Ir1 118.98(8) . . ?
C25 P30E C19 102.75(11) . . ?
C25 P30E C32 101.55(11) . . ?
C32 P30E Ir1 115.73(8) . . ?
C47 N2 Ir1 127.40(17) . . ?
C47 N2 C43 118.5(2) . . ?
C43 N2 Ir1 114.10(16) . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.0(2) . . ?
C47 C46 H46 120.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C45 C44 H44 120.2 . . ?
C45 C44 C43 119.6(2) . . ?
C43 C44 H44 120.2 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C41 C40 C39 119.3(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.1(2) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C19 121.1(3) . . ?
C40 C39 H39 119.3 . . ?
C40 C39 C38 121.5(2) . . ?
C38 C39 H39 119.3 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
N1 C41 C40 120.0(2) . . ?
N1 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C46 C45 C44 119.1(2) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C0AA C2 H2 119.8 . . ?
C0AA C2 C3 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.7(2) . . ?
C25 C26 H26 119.7 . . ?
C24 C19 P30E 118.61(19) . . ?
C20 C19 P30E 122.5(2) . . ?
C20 C19 C24 118.3(2) . . ?
C2 C0AA P4AH 121.79(19) . . ?
C2 C0AA C6 118.9(2) . . ?
C6 C0AA P4AH 119.2(2) . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.6(2) . . ?
C27 C28 H28 120.2 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
N2 C47 C46 122.6(2) . . ?
N2 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
N2 C43 C44 121.3(2) . . ?
N2 C43 C42 112.4(2) . . ?
C44 C43 C42 126.3(2) . . ?
C39 C38 Ir1 128.89(18) . . ?
C42 C38 Ir1 114.80(17) . . ?
C42 C38 C39 116.3(2) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C32 120.6(2) . . ?
C32 C37 H37 119.7 . . ?
C8 C7 P4AH 123.5(2) . . ?
C8 C7 C12 119.1(2) . . ?
C12 C7 P4AH 116.96(18) . . ?
C14 C13 P4AH 120.54(19) . . ?
C18 C13 P4AH 120.54(19) . . ?
C18 C13 C14 118.2(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
N1 C42 C43 120.1(2) . . ?
N1 C42 C38 120.8(2) . . ?
C38 C42 C43 119.0(2) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C34 C33 H33 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C32 C33 H33 119.6 . . ?
C29 C30 H30 119.9 . . ?
C25 C30 C29 120.3(2) . . ?
C25 C30 H30 119.9 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C0AA C6 H6 119.9 . . ?
C5 C6 C0AA 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C26 C25 P30E 121.55(19) . . ?
C30 C25 P30E 119.14(19) . . ?
C30 C25 C26 118.9(2) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C37 C32 P30E 119.68(19) . . ?
C37 C32 C33 118.6(2) . . ?
C33 C32 P30E 121.67(19) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
F0AA B1 F1 107.4(3) . . ?
F4 B1 F0AA 109.2(3) . . ?
F4 B1 F1 102.7(3) . . ?
F1AA B1 F0AA 113.3(3) . . ?
F1AA B1 F4 115.1(4) . . ?
F1AA B1 F1 108.2(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.074 0.076 0.185 10.3 0.0 ?
2 -0.074 -0.076 0.815 10.3 0.0 ?
3 -0.072 0.223 0.574 8.1 0.0 ?
4 0.399 -0.101 0.399 392.2 0.0 ?
5 0.072 0.777 0.426 8.1 0.0 ?
6 0.167 -0.019 0.382 7.1 0.0 ?
7 0.833 0.019 0.618 7.1 0.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
