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

####################################################################### 
# 
# 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_aks04
_audit_block_doi                 10.5517/ccdc.csd.cc1m9vyq
_database_code_depnum_ccdc_archive 'CCDC 1499034'
_audit_update_record             
;
2016-12-26 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2016-12-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.04(C31 H33 Cl Ir N2 S Se), 0.04(F6 P)'
_chemical_formula_sum            
'C1.24 H1.32 Cl0.04 F0.24 Ir0.04 N0.08 P0.04 S0.04 Se0.04'
_chemical_formula_weight         36.69
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   8.0837(16)
_cell_length_b                   19.099(4)
_cell_length_c                   22.104(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.680(3)
_cell_angle_gamma                90
_cell_volume                     3411.2(12)
_cell_formula_units_Z            100
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.718
_cell_measurement_theta_min      2.130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_max  0.4285
_exptl_absorpt_correction_T_min  0.2449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.5715.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.130
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                4370
_reflns_number_total             5997
_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 v6.28A (Bruker, 2002)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.866
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.100
_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)+(0.0741P)²+53.6891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9934(6) 0.0066(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
F5 \\sim P1 \\sim F6 \\sim F3 \\sim F4 \\sim F2 \\sim F1: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C12 \\sim C11 \\sim C10: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 F5, P1, F6, F3, F4, F2, F1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C11, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C2(H2), C3(H3), C9(H9), C1(H1), C21(H21), C20(H20), C4(H4),
 C19(H19), C18(H18), C11(H11), C12(H12), C10(H10)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C27(H27A,H27B,H27C)
;
_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 0.70108(7) 0.79315(3) 0.87273(2) 0.0376(2) Uani 1 1 d . . . . .
Se1 Se 0.90233(19) 0.88181(8) 0.83420(7) 0.0497(4) Uani 1 1 d . . . . .
S1 S 0.6182(4) 0.75205(18) 0.77607(17) 0.0415(8) Uani 1 1 d . . . . .
P1 P 0.7912(5) 0.6453(2) 0.58059(19) 0.0526(10) Uani 1 1 d . U . . .
C22 C 0.5393(19) 0.8615(8) 0.9221(8) 0.055(4) Uani 1 1 d . . . . .
C24 C 0.5604(18) 0.7454(9) 0.9428(7) 0.053(4) Uani 1 1 d . . . . .
N1 N 0.7755(14) 0.8557(6) 0.7144(5) 0.043(3) Uani 1 1 d . . . . .
F5 F 0.6320(13) 0.6820(6) 0.6045(5) 0.080(3) Uani 1 1 d . U . . .
F6 F 0.7266(15) 0.6517(7) 0.5141(5) 0.098(4) Uani 1 1 d . U . . .
C23 C 0.4592(18) 0.7949(8) 0.9131(7) 0.048(3) Uani 1 1 d . . . . .
N2 N 0.8052(13) 0.9667(6) 0.7327(5) 0.041(3) Uani 1 1 d . . . . .
C6 C 0.4464(17) 0.7953(8) 0.7408(6) 0.043(3) Uani 1 1 d . . . . .
F3 F 0.8531(15) 0.6397(7) 0.6485(5) 0.093(3) Uani 1 1 d . U . . .
C7 C 0.778(2) 0.7795(7) 0.7245(7) 0.048(4) Uani 1 1 d . . . . .
H7A H 0.8854 0.7659 0.7411 0.057 Uiso 1 1 calc R . . . .
H7B H 0.7608 0.7558 0.6860 0.057 Uiso 1 1 calc R . . . .
F4 F 0.8784(17) 0.7186(6) 0.5756(6) 0.104(4) Uani 1 1 d . U . . .
C13 C 0.7436(18) 0.9608(8) 0.6735(7) 0.049(4) Uani 1 1 d . . . . .
F2 F 0.9546(14) 0.6090(7) 0.5590(5) 0.091(3) Uani 1 1 d . U . . .
C14 C 0.8257(16) 0.9026(7) 0.7569(6) 0.039(3) Uani 1 1 d . . . . .
C16 C 1.0202(17) 1.0537(7) 0.7603(7) 0.045(4) Uani 1 1 d . . . . .
C25 C 0.7033(19) 0.7798(8) 0.9719(7) 0.050(4) Uani 1 1 d . . . . .
C8 C 0.7228(18) 0.8883(8) 0.6612(7) 0.047(4) Uani 1 1 d . . . . .
C15 C 0.8398(17) 1.0327(7) 0.7635(7) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.8107 1.0285 0.8056 0.053 Uiso 1 1 calc R . . . .
H15B H 0.7713 1.0692 0.7453 0.053 Uiso 1 1 calc R . . . .
F1 F 0.7010(18) 0.5729(6) 0.5860(6) 0.107(4) Uani 1 1 d . U . . .
C5 C 0.4142(18) 0.8663(8) 0.7473(7) 0.051(4) Uani 1 1 d . . . . .
H5 H 0.4820 0.8934 0.7727 0.061 Uiso 1 1 calc R . . . .
C17 C 1.121(2) 1.0550(8) 0.8117(8) 0.056(4) Uani 1 1 d . . . . .
H17 H 1.0761 1.0435 0.8488 0.067 Uiso 1 1 calc R . . . .
C2 C 0.216(3) 0.7865(13) 0.6720(8) 0.080(6) Uani 1 1 d . . . . .
H2 H 0.1470 0.7597 0.6467 0.096 Uiso 1 1 calc R . . . .
C3 C 0.185(2) 0.8588(14) 0.6780(8) 0.079(6) Uani 1 1 d . . . . .
H3 H 0.0992 0.8804 0.6561 0.095 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9008(5) 0.6999(2) 0.8597(2) 0.0605(10) Uani 1 1 d . . . . .
C9 C 0.659(2) 0.8642(9) 0.6058(8) 0.067(5) Uani 1 1 d . . . . .
H9 H 0.6462 0.8167 0.5978 0.080 Uiso 1 1 calc R . . . .
C1 C 0.3456(19) 0.7549(10) 0.7029(7) 0.057(4) Uani 1 1 d . . . . .
H1 H 0.3655 0.7072 0.6984 0.068 Uiso 1 1 calc R . . . .
C21 C 1.0906(19) 1.0750(9) 0.7068(8) 0.054(4) Uani 1 1 d . . . . .
H21 H 1.0238 1.0780 0.6720 0.065 Uiso 1 1 calc R . . . .
C26 C 0.6848(19) 0.8531(7) 0.9584(7) 0.047(4) Uani 1 1 d . . . . .
C20 C 1.257(2) 1.0918(9) 0.7035(8) 0.060(4) Uani 1 1 d . . . . .
H20 H 1.3028 1.1018 0.6663 0.072 Uiso 1 1 calc R . . . .
C31 C 0.800(2) 0.9084(10) 0.9817(9) 0.074(5) Uani 1 1 d . . . . .
H31A H 0.8265 0.9396 0.9493 0.111 Uiso 1 1 calc GR . . . .
H31B H 0.8997 0.8869 0.9975 0.111 Uiso 1 1 calc GR . . . .
H31C H 0.7483 0.9342 1.0132 0.111 Uiso 1 1 calc GR . . . .
C28 C 0.295(2) 0.7814(11) 0.8862(9) 0.075(6) Uani 1 1 d . . . . .
H28A H 0.3016 0.7431 0.8581 0.112 Uiso 1 1 calc GR . . . .
H28B H 0.2562 0.8225 0.8652 0.112 Uiso 1 1 calc GR . . . .
H28C H 0.2202 0.7696 0.9174 0.112 Uiso 1 1 calc GR . . . .
C4 C 0.286(2) 0.8961(11) 0.7172(9) 0.070(5) Uani 1 1 d . . . . .
H4 H 0.2645 0.9435 0.7231 0.085 Uiso 1 1 calc R . . . .
C30 C 0.837(2) 0.7460(11) 1.0084(8) 0.076(5) Uani 1 1 d . . . . .
H30A H 0.9313 0.7763 1.0108 0.114 Uiso 1 1 calc GR . . . .
H30B H 0.8666 0.7026 0.9899 0.114 Uiso 1 1 calc GR . . . .
H30C H 0.7986 0.7371 1.0485 0.114 Uiso 1 1 calc GR . . . .
C19 C 1.352(2) 1.0936(9) 0.7550(10) 0.073(6) Uani 1 1 d . . . . .
H19 H 1.4617 1.1085 0.7538 0.088 Uiso 1 1 calc R . . . .
C18 C 1.286(2) 1.0732(9) 0.8094(9) 0.063(5) Uani 1 1 d . . . . .
H18 H 1.3533 1.0717 0.8444 0.075 Uiso 1 1 calc R . . . .
C11 C 0.635(3) 0.9850(10) 0.5753(9) 0.084(4) Uani 1 1 d . U . . .
H11 H 0.6079 1.0166 0.5446 0.101 Uiso 1 1 calc R . . . .
C12 C 0.692(3) 1.0097(10) 0.6307(8) 0.076(4) Uani 1 1 d . U . . .
H12 H 0.6947 1.0574 0.6391 0.091 Uiso 1 1 calc R . . . .
C29 C 0.519(2) 0.6691(9) 0.9534(9) 0.073(5) Uani 1 1 d . . . . .
H29A H 0.4385 0.6658 0.9844 0.109 Uiso 1 1 calc GR . . . .
H29B H 0.6174 0.6444 0.9660 0.109 Uiso 1 1 calc GR . . . .
H29C H 0.4745 0.6490 0.9166 0.109 Uiso 1 1 calc GR . . . .
C10 C 0.618(3) 0.9129(10) 0.5647(10) 0.086(5) Uani 1 1 d . U . . .
H10 H 0.5757 0.8983 0.5271 0.103 Uiso 1 1 calc R . . . .
C27 C 0.465(2) 0.9314(9) 0.9036(9) 0.074(6) Uani 1 1 d . . . . .
H27A H 0.4260 0.9551 0.9388 0.111 Uiso 1 1 calc GR . . . .
H27B H 0.3737 0.9239 0.8755 0.111 Uiso 1 1 calc GR . . . .
H27C H 0.5472 0.9596 0.8849 0.111 Uiso 1 1 calc GR . . . .


_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 Se1 2.5141(16) . ?
Ir1 S1 2.355(4) . ?
Ir1 C22 2.165(15) . ?
Ir1 C24 2.152(14) . ?
Ir1 C23 2.173(15) . ?
Ir1 C25 2.206(15) . ?
Ir1 Cl1 2.427(4) . ?
Ir1 C26 2.220(14) . ?
Se1 C14 1.844(15) . ?
S1 C6 1.777(15) . ?
S1 C7 1.823(15) . ?
P1 F5 1.571(11) . ?
P1 F6 1.551(11) . ?
P1 F3 1.573(12) . ?
P1 F4 1.573(12) . ?
P1 F2 1.578(11) . ?
P1 F1 1.569(13) . ?
C22 C23 1.44(2) . ?
C22 C26 1.41(2) . ?
C22 C27 1.52(2) . ?
C24 C23 1.40(2) . ?
C24 C25 1.46(2) . ?
C24 C29 1.51(2) . ?
N1 C7 1.471(17) . ?
N1 C14 1.351(17) . ?
N1 C8 1.386(17) . ?
C23 C28 1.46(2) . ?
N2 C13 1.391(18) . ?
N2 C14 1.344(18) . ?
N2 C15 1.457(17) . ?
C6 C5 1.39(2) . ?
C6 C1 1.39(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 C8 1.42(2) . ?
C13 C12 1.38(2) . ?
C16 C15 1.517(19) . ?
C16 C17 1.38(2) . ?
C16 C21 1.39(2) . ?
C25 C26 1.44(2) . ?
C25 C30 1.48(2) . ?
C8 C9 1.39(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.34(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.41(3) . ?
C2 C1 1.38(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.34(2) . ?
C1 H1 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.39(2) . ?
C26 C31 1.49(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.36(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 H4 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.39(3) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.38(3) . ?
C11 C10 1.40(3) . ?
C12 H12 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C10 H10 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ir1 Se1 94.99(9) . . ?
S1 Ir1 Cl1 79.62(14) . . ?
C22 Ir1 Se1 99.9(5) . . ?
C22 Ir1 S1 119.9(4) . . ?
C22 Ir1 C23 38.7(6) . . ?
C22 Ir1 C25 63.7(6) . . ?
C22 Ir1 Cl1 156.4(4) . . ?
C22 Ir1 C26 37.6(6) . . ?
C24 Ir1 Se1 153.0(4) . . ?
C24 Ir1 S1 111.7(4) . . ?
C24 Ir1 C22 63.4(6) . . ?
C24 Ir1 C23 37.8(6) . . ?
C24 Ir1 C25 39.2(6) . . ?
C24 Ir1 Cl1 98.1(5) . . ?
C24 Ir1 C26 63.8(6) . . ?
C23 Ir1 Se1 136.7(4) . . ?
C23 Ir1 S1 98.2(4) . . ?
C23 Ir1 C25 64.8(6) . . ?
C23 Ir1 Cl1 132.1(4) . . ?
C23 Ir1 C26 64.2(6) . . ?
C25 Ir1 Se1 115.3(4) . . ?
C25 Ir1 S1 149.0(4) . . ?
C25 Ir1 Cl1 92.7(4) . . ?
C25 Ir1 C26 37.9(5) . . ?
Cl1 Ir1 Se1 90.85(12) . . ?
C26 Ir1 Se1 89.8(4) . . ?
C26 Ir1 S1 157.4(4) . . ?
C26 Ir1 Cl1 122.5(4) . . ?
C14 Se1 Ir1 104.8(4) . . ?
C6 S1 Ir1 116.2(5) . . ?
C6 S1 C7 98.6(7) . . ?
C7 S1 Ir1 106.5(5) . . ?
F5 P1 F3 87.1(6) . . ?
F5 P1 F4 89.9(7) . . ?
F5 P1 F2 177.8(7) . . ?
F6 P1 F5 91.5(6) . . ?
F6 P1 F3 178.7(7) . . ?
F6 P1 F4 90.1(8) . . ?
F6 P1 F2 90.6(7) . . ?
F6 P1 F1 89.9(8) . . ?
F3 P1 F4 89.8(8) . . ?
F3 P1 F2 90.8(6) . . ?
F4 P1 F2 89.4(7) . . ?
F1 P1 F5 88.9(7) . . ?
F1 P1 F3 90.2(8) . . ?
F1 P1 F4 178.9(8) . . ?
F1 P1 F2 91.8(7) . . ?
C23 C22 Ir1 71.0(9) . . ?
C23 C22 C27 124.6(14) . . ?
C26 C22 Ir1 73.3(8) . . ?
C26 C22 C23 110.1(12) . . ?
C26 C22 C27 124.7(16) . . ?
C27 C22 Ir1 129.5(12) . . ?
C23 C24 Ir1 71.9(9) . . ?
C23 C24 C25 110.1(14) . . ?
C23 C24 C29 126.4(15) . . ?
C25 C24 Ir1 72.4(8) . . ?
C25 C24 C29 122.7(16) . . ?
C29 C24 Ir1 130.1(11) . . ?
C14 N1 C7 123.2(12) . . ?
C14 N1 C8 111.7(12) . . ?
C8 N1 C7 125.1(12) . . ?
C22 C23 Ir1 70.3(9) . . ?
C22 C23 C28 127.8(14) . . ?
C24 C23 Ir1 70.3(8) . . ?
C24 C23 C22 106.2(13) . . ?
C24 C23 C28 125.5(16) . . ?
C28 C23 Ir1 130.3(12) . . ?
C13 N2 C15 124.7(12) . . ?
C14 N2 C13 109.7(12) . . ?
C14 N2 C15 125.6(12) . . ?
C5 C6 S1 123.7(11) . . ?
C1 C6 S1 116.4(12) . . ?
C1 C6 C5 119.9(15) . . ?
S1 C7 H7A 109.2 . . ?
S1 C7 H7B 109.2 . . ?
N1 C7 S1 111.9(9) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C13 C8 107.2(12) . . ?
C12 C13 N2 132.9(15) . . ?
C12 C13 C8 119.7(15) . . ?
N1 C14 Se1 125.9(11) . . ?
N2 C14 Se1 126.8(10) . . ?
N2 C14 N1 107.2(12) . . ?
C17 C16 C15 120.6(15) . . ?
C17 C16 C21 116.9(14) . . ?
C21 C16 C15 122.5(14) . . ?
C24 C25 Ir1 68.4(8) . . ?
C24 C25 C30 126.7(16) . . ?
C26 C25 Ir1 71.6(8) . . ?
C26 C25 C24 105.7(14) . . ?
C26 C25 C30 127.5(16) . . ?
C30 C25 Ir1 125.4(12) . . ?
N1 C8 C13 104.2(12) . . ?
N1 C8 C9 134.0(15) . . ?
C9 C8 C13 121.8(14) . . ?
N2 C15 C16 112.2(12) . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(16) . . ?
C4 C5 H5 119.8 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(16) . . ?
C18 C17 H17 119.3 . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(17) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(17) . . ?
C4 C3 H3 121.1 . . ?
C8 C9 H9 121.7 . . ?
C10 C9 C8 116.6(17) . . ?
C10 C9 H9 121.7 . . ?
C6 C1 H1 120.6 . . ?
C2 C1 C6 118.8(17) . . ?
C2 C1 H1 120.6 . . ?
C16 C21 H21 118.8 . . ?
C16 C21 C20 122.4(15) . . ?
C20 C21 H21 118.8 . . ?
C22 C26 Ir1 69.1(9) . . ?
C22 C26 C25 107.9(13) . . ?
C22 C26 C31 128.2(15) . . ?
C25 C26 Ir1 70.5(8) . . ?
C25 C26 C31 123.9(16) . . ?
C31 C26 Ir1 127.4(11) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.2(16) . . ?
C19 C20 H20 120.4 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C4 C3 121.9(19) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0(16) . . ?
C18 C19 H19 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(16) . . ?
C19 C18 H18 120.1 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 120.9(18) . . ?
C10 C11 H11 119.5 . . ?
C13 C12 H12 121.2 . . ?
C11 C12 C13 117.5(17) . . ?
C11 C12 H12 121.2 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C10 C11 123.1(19) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 Se1 C14 N1 -45.8(12) . . . . ?
Ir1 Se1 C14 N2 132.4(11) . . . . ?
Ir1 S1 C6 C5 34.5(15) . . . . ?
Ir1 S1 C6 C1 -148.3(10) . . . . ?
Ir1 S1 C7 N1 -70.5(11) . . . . ?
Ir1 C22 C23 C24 61.5(11) . . . . ?
Ir1 C22 C23 C28 -126.3(17) . . . . ?
Ir1 C22 C26 C25 -60.1(10) . . . . ?
Ir1 C22 C26 C31 121.8(16) . . . . ?
Ir1 C24 C23 C22 -61.6(11) . . . . ?
Ir1 C24 C23 C28 126.0(17) . . . . ?
Ir1 C24 C25 C26 62.3(10) . . . . ?
Ir1 C24 C25 C30 -118.8(17) . . . . ?
Ir1 C25 C26 C22 59.2(11) . . . . ?
Ir1 C25 C26 C31 -122.6(15) . . . . ?
S1 C6 C5 C4 177.2(13) . . . . ?
S1 C6 C1 C2 -176.7(13) . . . . ?
C24 C25 C26 Ir1 -60.2(10) . . . . ?
C24 C25 C26 C22 -1.0(16) . . . . ?
C24 C25 C26 C31 177.2(14) . . . . ?
N1 C8 C9 C10 178.5(19) . . . . ?
C23 C22 C26 Ir1 61.9(11) . . . . ?
C23 C22 C26 C25 1.8(18) . . . . ?
C23 C22 C26 C31 -176.3(15) . . . . ?
C23 C24 C25 Ir1 -62.4(11) . . . . ?
C23 C24 C25 C26 -0.1(17) . . . . ?
C23 C24 C25 C30 178.8(16) . . . . ?
N2 C13 C8 N1 -0.5(16) . . . . ?
N2 C13 C8 C9 178.6(15) . . . . ?
N2 C13 C12 C11 -179.4(18) . . . . ?
C6 S1 C7 N1 50.1(12) . . . . ?
C6 C5 C4 C3 -2(3) . . . . ?
C7 S1 C6 C5 -78.7(14) . . . . ?
C7 S1 C6 C1 98.4(12) . . . . ?
C7 N1 C14 Se1 -0.9(19) . . . . ?
C7 N1 C14 N2 -179.3(12) . . . . ?
C7 N1 C8 C13 179.9(13) . . . . ?
C7 N1 C8 C9 1(3) . . . . ?
C13 N2 C14 Se1 -179.5(10) . . . . ?
C13 N2 C14 N1 -1.0(15) . . . . ?
C13 N2 C15 C16 -96.0(16) . . . . ?
C13 C8 C9 C10 0(3) . . . . ?
C14 N1 C7 S1 71.6(16) . . . . ?
C14 N1 C8 C13 -0.1(16) . . . . ?
C14 N1 C8 C9 -179.0(18) . . . . ?
C14 N2 C13 C8 1.0(17) . . . . ?
C14 N2 C13 C12 175.1(19) . . . . ?
C14 N2 C15 C16 84.8(16) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C16 C21 C20 C19 -6(3) . . . . ?
C25 C24 C23 Ir1 62.7(10) . . . . ?
C25 C24 C23 C22 1.2(18) . . . . ?
C25 C24 C23 C28 -171.3(15) . . . . ?
C8 N1 C7 S1 -108.4(14) . . . . ?
C8 N1 C14 Se1 179.1(10) . . . . ?
C8 N1 C14 N2 0.7(16) . . . . ?
C8 C13 C12 C11 -6(3) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C15 N2 C13 C8 -178.3(13) . . . . ?
C15 N2 C13 C12 -4(3) . . . . ?
C15 N2 C14 Se1 -0.2(19) . . . . ?
C15 N2 C14 N1 178.3(12) . . . . ?
C15 C16 C17 C18 179.1(14) . . . . ?
C15 C16 C21 C20 -177.7(15) . . . . ?
C5 C6 C1 C2 1(2) . . . . ?
C17 C16 C15 N2 -112.8(15) . . . . ?
C17 C16 C21 C20 5(2) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C2 C1 C6 0(3) . . . . ?
C1 C6 C5 C4 0(2) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C21 C16 C15 N2 69.7(18) . . . . ?
C21 C16 C17 C18 -3(2) . . . . ?
C21 C20 C19 C18 5(3) . . . . ?
C26 C22 C23 Ir1 -63.3(11) . . . . ?
C26 C22 C23 C24 -1.8(18) . . . . ?
C26 C22 C23 C28 170.4(16) . . . . ?
C20 C19 C18 C17 -4(3) . . . . ?
C30 C25 C26 Ir1 120.9(17) . . . . ?
C30 C25 C26 C22 -179.9(16) . . . . ?
C30 C25 C26 C31 -2(3) . . . . ?
C12 C13 C8 N1 -175.6(16) . . . . ?
C12 C13 C8 C9 3(3) . . . . ?
C12 C11 C10 C9 -2(4) . . . . ?
C29 C24 C23 Ir1 -126.9(16) . . . . ?
C29 C24 C23 C22 171.5(15) . . . . ?
C29 C24 C23 C28 -1(3) . . . . ?
C29 C24 C25 Ir1 126.8(15) . . . . ?
C29 C24 C25 C26 -170.9(14) . . . . ?
C29 C24 C25 C30 8(2) . . . . ?
C10 C11 C12 C13 5(3) . . . . ?
C27 C22 C23 Ir1 125.5(17) . . . . ?
C27 C22 C23 C24 -173.0(15) . . . . ?
C27 C22 C23 C28 -1(3) . . . . ?
C27 C22 C26 Ir1 -127.0(17) . . . . ?
C27 C22 C26 C25 173.0(15) . . . . ?
C27 C22 C26 C31 -5(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 -0.117 0.034 0.060 9.5 0.0 ?
2 0.000 0.000 0.500 113.4 33.0 ?
3 0.117 -0.034 0.940 9.5 0.0 ?
4 0.500 0.500 1.000 113.4 33.0 ?
5 0.383 0.466 0.560 9.5 0.0 ?
6 0.617 0.534 0.440 9.5 0.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9934(6)
2 0.0066(6)

# start Validation Reply Form
_vrf_PLAT342_aks04               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02307 Ang.  
RESPONSE: The crystal used was of poor quality. Also, the data 
collection was carried out at room temperature.
;
####################################################################### 
# 
# 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_ap11
_audit_block_doi                 10.5517/ccdc.csd.cc1lhh8v
_database_code_depnum_ccdc_archive 'CCDC 1474647'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_audit_creation_date             2017-01-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H33 Cl Ir N2 S Se, F6 P'
_chemical_formula_sum            'C31 H33 Cl F6 Ir N2 P S Se'
_chemical_formula_weight         917.23
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   7.987(3)
_cell_length_b                   19.294(8)
_cell_length_c                   22.319(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.001(8)
_cell_angle_gamma                90
_cell_volume                     3439(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.016
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.183
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.2657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.6163.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.395
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                5073
_reflns_number_total             6067
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.972
_refine_diff_density_min         -2.275
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.192
_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)+(0.0297P)²+17.2238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F3 \\sim P1 \\sim F6: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C1(H1), C19(H19), C21(H21), C5(H5), C17(H17), C2(H2),
 C12(H12), C4(H4), C9(H9), C3(H3), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C30(H30A,H30B,H30C)
;
_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 0.79636(4) 0.29334(2) 0.13303(2) 0.03203(12) Uani 1 1 d . . . . .
Se1 Se 0.88823(12) 0.24423(5) 0.23019(4) 0.0379(2) Uani 1 1 d . . . . .
P1 P 0.7969(4) 0.64472(14) 0.07744(12) 0.0459(7) Uani 1 1 d . U . . .
Cl1 Cl 0.5928(3) 0.20103(14) 0.14726(13) 0.0544(7) Uani 1 1 d . . . . .
S1 S 0.6062(3) 0.37695(13) 0.17510(11) 0.0423(6) Uani 1 1 d . . . . .
C6 C 1.0688(12) 0.2963(5) 0.2686(4) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.7168(9) 0.3540(4) 0.2900(3) 0.0357(18) Uani 1 1 d . . . . .
N2 N 0.7036(9) 0.4638(4) 0.2662(4) 0.0374(19) Uani 1 1 d . . . . .
F1 F 0.6333(8) 0.6833(4) 0.0999(3) 0.077(2) Uani 1 1 d . . . . .
F2 F 0.8586(10) 0.6396(4) 0.1453(3) 0.094(3) Uani 1 1 d . . . . .
C14 C 0.6755(11) 0.3985(5) 0.2447(4) 0.035(2) Uani 1 1 d . . . . .
C22 C 1.0419(12) 0.2992(5) 0.0904(4) 0.043(2) Uani 1 1 d . . . . .
F3 F 0.7054(11) 0.5742(4) 0.0832(4) 0.106(3) Uani 1 1 d . U . . .
F5 F 0.7348(9) 0.6513(5) 0.0106(3) 0.098(3) Uani 1 1 d . . . . .
F6 F 0.8884(10) 0.7166(4) 0.0729(4) 0.102(3) Uani 1 1 d . U . . .
F4 F 0.9599(9) 0.6065(4) 0.0558(3) 0.094(3) Uani 1 1 d . . . . .
C13 C 0.7642(12) 0.4588(5) 0.3245(5) 0.046(3) Uani 1 1 d . . . . .
C18 C 0.2552(14) 0.5948(6) 0.2932(6) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.2107 0.6088 0.3295 0.072 Uiso 1 1 calc R . . . .
C23 C 0.8036(11) 0.3523(5) 0.0487(4) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.7901(13) 0.2806(5) 0.0352(4) 0.044(3) Uani 1 1 d . . . . .
C25 C 0.9357(12) 0.2475(5) 0.0613(4) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.9537(13) 0.3629(5) 0.0838(4) 0.041(2) Uani 1 1 d . . . . .
C20 C 0.2226(15) 0.5758(6) 0.1877(6) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.1570 0.5774 0.1529 0.073 Uiso 1 1 calc R . . . .
C8 C 0.7747(12) 0.3893(5) 0.3400(4) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.7108(12) 0.2795(4) 0.2830(4) 0.038(2) Uani 1 1 d . . . . .
H7A H 0.6023 0.2664 0.2664 0.046 Uiso 1 1 calc R . . . .
H7B H 0.7229 0.2579 0.3221 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4905(12) 0.5504(5) 0.2369(5) 0.039(2) Uani 1 1 d . . . . .
C1 C 1.0920(12) 0.3654(5) 0.2552(5) 0.047(3) Uani 1 1 d . . . . .
H1 H 1.0265 0.3869 0.2258 0.057 Uiso 1 1 calc R . . . .
C19 C 0.1606(14) 0.5965(6) 0.2421(6) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.0506 0.6122 0.2438 0.069 Uiso 1 1 calc R . . . .
C21 C 0.3883(14) 0.5523(5) 0.1871(5) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.4313 0.5373 0.1509 0.063 Uiso 1 1 calc R . . . .
C5 C 1.1672(14) 0.2624(7) 0.3099(5) 0.061(3) Uani 1 1 d . . . . .
H5 H 1.1509 0.2156 0.3178 0.073 Uiso 1 1 calc R . . . .
C15 C 0.6667(12) 0.5274(5) 0.2326(5) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.6921 0.5198 0.1908 0.054 Uiso 1 1 calc R . . . .
H15B H 0.7393 0.5641 0.2474 0.054 Uiso 1 1 calc R . . . .
C27 C 1.0267(16) 0.4321(5) 0.0998(5) 0.063(3) Uani 1 1 d . . . . .
H27A H 1.1147 0.4262 0.1292 0.094 Uiso 1 1 calc GR . . . .
H27B H 0.9410 0.4612 0.1159 0.094 Uiso 1 1 calc GR . . . .
H27C H 1.0713 0.4533 0.0646 0.094 Uiso 1 1 calc GR . . . .
C17 C 0.4225(13) 0.5713(5) 0.2904(5) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.4880 0.5700 0.3252 0.061 Uiso 1 1 calc R . . . .
C2 C 1.2113(14) 0.4014(6) 0.2854(5) 0.060(3) Uani 1 1 d . . . . .
H2 H 1.2250 0.4485 0.2779 0.072 Uiso 1 1 calc R . . . .
C12 C 0.8191(14) 0.5099(6) 0.3638(6) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.8167 0.5565 0.3531 0.073 Uiso 1 1 calc R . . . .
C28 C 0.6878(14) 0.4092(6) 0.0277(5) 0.060(3) Uani 1 1 d . . . . .
H28A H 0.7318 0.4303 -0.0076 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.6784 0.4434 0.0587 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.5793 0.3901 0.0187 0.090 Uiso 1 1 calc GR . . . .
C4 C 1.2936(15) 0.3001(9) 0.3403(5) 0.076(4) Uani 1 1 d . . . . .
H4 H 1.3630 0.2788 0.3686 0.091 Uiso 1 1 calc R . . . .
C9 C 0.8347(15) 0.3680(6) 0.3948(5) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.8402 0.3212 0.4047 0.070 Uiso 1 1 calc R . . . .
C29 C 0.9819(16) 0.1729(6) 0.0521(6) 0.075(4) Uani 1 1 d . . . . .
H29A H 0.8823 0.1462 0.0444 0.112 Uiso 1 1 calc GR . . . .
H29B H 1.0379 0.1556 0.0875 0.112 Uiso 1 1 calc GR . . . .
H29C H 1.0550 0.1691 0.0186 0.112 Uiso 1 1 calc GR . . . .
C31 C 0.6568(15) 0.2478(7) -0.0013(5) 0.076(4) Uani 1 1 d . . . . .
H31A H 0.5497 0.2595 0.0148 0.114 Uiso 1 1 calc GR . . . .
H31B H 0.6711 0.1984 -0.0006 0.114 Uiso 1 1 calc GR . . . .
H31C H 0.6627 0.2642 -0.0418 0.114 Uiso 1 1 calc GR . . . .
C3 C 1.3118(15) 0.3692(9) 0.3270(6) 0.072(4) Uani 1 1 d . . . . .
H3 H 1.3947 0.3947 0.3468 0.087 Uiso 1 1 calc R . . . .
C10 C 0.8859(18) 0.4177(7) 0.4340(6) 0.082(4) Uani 1 1 d . . . . .
H10 H 0.9276 0.4048 0.4715 0.099 Uiso 1 1 calc R . . . .
C11 C 0.8769(19) 0.4890(7) 0.4189(7) 0.092(5) Uani 1 1 d . . . . .
H11 H 0.9109 0.5221 0.4469 0.111 Uiso 1 1 calc R . . . .
C30 C 1.2100(13) 0.2864(7) 0.1175(5) 0.068(4) Uani 1 1 d . . . . .
H30A H 1.2434 0.3257 0.1412 0.101 Uiso 1 1 calc GR . . . .
H30B H 1.2894 0.2791 0.0863 0.101 Uiso 1 1 calc GR . . . .
H30C H 1.2060 0.2460 0.1426 0.101 Uiso 1 1 calc GR . . . .


_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 Se1 2.4663(13) . ?
Ir1 Cl1 2.436(3) . ?
Ir1 S1 2.417(2) . ?
Ir1 C22 2.197(9) . ?
Ir1 C23 2.201(9) . ?
Ir1 C24 2.196(10) . ?
Ir1 C25 2.155(9) . ?
Ir1 C26 2.153(9) . ?
Se1 C6 1.945(10) . ?
Se1 C7 1.979(9) . ?
P1 F1 1.592(7) . ?
P1 F2 1.589(7) . ?
P1 F3 1.551(7) . ?
P1 F5 1.570(7) . ?
P1 F6 1.572(7) . ?
P1 F4 1.579(7) . ?
S1 C14 1.692(10) . ?
C6 C1 1.379(13) . ?
C6 C5 1.369(14) . ?
N1 C14 1.363(11) . ?
N1 C8 1.381(11) . ?
N1 C7 1.446(11) . ?
N2 C14 1.365(11) . ?
N2 C13 1.383(12) . ?
N2 C15 1.465(12) . ?
C22 C25 1.454(14) . ?
C22 C26 1.423(13) . ?
C22 C30 1.484(14) . ?
C13 C8 1.388(13) . ?
C13 C12 1.386(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(16) . ?
C18 C17 1.413(14) . ?
C23 C24 1.420(13) . ?
C23 C26 1.435(13) . ?
C23 C28 1.504(13) . ?
C24 C25 1.440(14) . ?
C24 C31 1.472(14) . ?
C25 C29 1.502(14) . ?
C26 C27 1.498(13) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(15) . ?
C20 C21 1.399(15) . ?
C8 C9 1.368(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 C21 1.369(14) . ?
C16 C15 1.480(12) . ?
C16 C17 1.380(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.350(14) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.408(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.366(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.366(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.373(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.357(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.418(18) . ?
C11 H11 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Se1 78.08(7) . . ?
S1 Ir1 Se1 95.41(7) . . ?
S1 Ir1 Cl1 90.69(10) . . ?
C22 Ir1 Se1 98.4(3) . . ?
C22 Ir1 Cl1 134.2(3) . . ?
C22 Ir1 S1 134.9(3) . . ?
C22 Ir1 C23 64.3(4) . . ?
C23 Ir1 Se1 159.8(2) . . ?
C23 Ir1 Cl1 121.1(3) . . ?
C23 Ir1 S1 90.7(2) . . ?
C24 Ir1 Se1 146.3(3) . . ?
C24 Ir1 Cl1 92.5(3) . . ?
C24 Ir1 S1 117.2(3) . . ?
C24 Ir1 C22 65.2(4) . . ?
C24 Ir1 C23 37.7(3) . . ?
C25 Ir1 Se1 110.2(3) . . ?
C25 Ir1 Cl1 98.7(3) . . ?
C25 Ir1 S1 154.0(3) . . ?
C25 Ir1 C22 39.0(4) . . ?
C25 Ir1 C23 63.6(4) . . ?
C25 Ir1 C24 38.6(4) . . ?
C26 Ir1 Se1 121.4(3) . . ?
C26 Ir1 Cl1 156.8(3) . . ?
C26 Ir1 S1 99.1(3) . . ?
C26 Ir1 C22 38.2(4) . . ?
C26 Ir1 C23 38.5(3) . . ?
C26 Ir1 C24 64.3(4) . . ?
C26 Ir1 C25 64.1(4) . . ?
C6 Se1 Ir1 113.3(3) . . ?
C6 Se1 C7 95.4(4) . . ?
C7 Se1 Ir1 100.7(3) . . ?
F2 P1 F1 88.4(4) . . ?
F3 P1 F1 89.6(4) . . ?
F3 P1 F2 90.3(5) . . ?
F3 P1 F5 90.4(5) . . ?
F3 P1 F6 178.8(5) . . ?
F3 P1 F4 90.4(5) . . ?
F5 P1 F1 90.8(4) . . ?
F5 P1 F2 178.9(5) . . ?
F5 P1 F6 90.4(5) . . ?
F5 P1 F4 89.7(4) . . ?
F6 P1 F1 89.6(4) . . ?
F6 P1 F2 88.8(5) . . ?
F6 P1 F4 90.3(5) . . ?
F4 P1 F1 179.5(5) . . ?
F4 P1 F2 91.1(4) . . ?
C14 S1 Ir1 108.9(3) . . ?
C1 C6 Se1 120.4(7) . . ?
C5 C6 Se1 117.5(8) . . ?
C5 C6 C1 122.0(10) . . ?
C14 N1 C8 111.2(8) . . ?
C14 N1 C7 122.7(8) . . ?
C8 N1 C7 125.9(8) . . ?
C14 N2 C13 108.6(8) . . ?
C14 N2 C15 124.2(8) . . ?
C13 N2 C15 127.2(8) . . ?
N1 C14 S1 126.6(7) . . ?
N1 C14 N2 106.6(8) . . ?
N2 C14 S1 126.8(7) . . ?
C25 C22 Ir1 68.9(5) . . ?
C25 C22 C30 125.8(10) . . ?
C26 C22 Ir1 69.2(5) . . ?
C26 C22 C25 105.2(9) . . ?
C26 C22 C30 129.0(10) . . ?
C30 C22 Ir1 128.5(7) . . ?
N2 C13 C8 108.7(8) . . ?
N2 C13 C12 130.4(10) . . ?
C12 C13 C8 120.8(10) . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.9(11) . . ?
C17 C18 H18 120.6 . . ?
C24 C23 Ir1 71.0(5) . . ?
C24 C23 C26 108.3(8) . . ?
C24 C23 C28 126.9(9) . . ?
C26 C23 Ir1 68.9(5) . . ?
C26 C23 C28 124.8(9) . . ?
C28 C23 Ir1 128.2(7) . . ?
C23 C24 Ir1 71.3(5) . . ?
C23 C24 C25 106.8(9) . . ?
C23 C24 C31 126.0(10) . . ?
C25 C24 Ir1 69.1(5) . . ?
C25 C24 C31 127.2(10) . . ?
C31 C24 Ir1 127.0(8) . . ?
C22 C25 Ir1 72.1(5) . . ?
C22 C25 C29 125.1(10) . . ?
C24 C25 Ir1 72.2(5) . . ?
C24 C25 C22 109.7(9) . . ?
C24 C25 C29 124.6(10) . . ?
C29 C25 Ir1 128.8(7) . . ?
C22 C26 Ir1 72.6(5) . . ?
C22 C26 C23 110.0(8) . . ?
C22 C26 C27 123.7(10) . . ?
C23 C26 Ir1 72.6(5) . . ?
C23 C26 C27 125.1(9) . . ?
C27 C26 Ir1 131.5(7) . . ?
C19 C20 H20 121.4 . . ?
C19 C20 C21 117.2(11) . . ?
C21 C20 H20 121.4 . . ?
N1 C8 C13 104.9(8) . . ?
C9 C8 N1 133.0(10) . . ?
C9 C8 C13 122.1(10) . . ?
Se1 C7 H7A 109.1 . . ?
Se1 C7 H7B 109.1 . . ?
N1 C7 Se1 112.6(6) . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C21 C16 C15 120.6(10) . . ?
C21 C16 C17 117.1(10) . . ?
C17 C16 C15 122.2(10) . . ?
C6 C1 H1 120.5 . . ?
C2 C1 C6 119.1(11) . . ?
C2 C1 H1 120.5 . . ?
C18 C19 C20 122.0(11) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C20 C21 H21 118.3 . . ?
C16 C21 C20 123.5(11) . . ?
C16 C21 H21 118.3 . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.4(12) . . ?
C4 C5 H5 120.8 . . ?
N2 C15 C16 113.6(8) . . ?
N2 C15 H15A 108.8 . . ?
N2 C15 H15B 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.3(11) . . ?
C16 C17 H17 119.3 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(12) . . ?
C3 C2 H2 119.8 . . ?
C13 C12 H12 121.3 . . ?
C11 C12 C13 117.3(11) . . ?
C11 C12 H12 121.3 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(12) . . ?
C3 C4 H4 120.8 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.4(11) . . ?
C10 C9 H9 121.3 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C3 C4 121.7(12) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(12) . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 121.0(12) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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 S1 C14 N1 -51.6(8) . . . . ?
Ir1 S1 C14 N2 127.2(7) . . . . ?
Ir1 C22 C25 C24 62.8(7) . . . . ?
Ir1 C22 C25 C29 -125.2(10) . . . . ?
Ir1 C22 C26 C23 -63.4(7) . . . . ?
Ir1 C22 C26 C27 128.7(10) . . . . ?
Ir1 C23 C24 C25 -60.4(6) . . . . ?
Ir1 C23 C24 C31 122.7(11) . . . . ?
Ir1 C23 C26 C22 63.4(6) . . . . ?
Ir1 C23 C26 C27 -128.9(10) . . . . ?
Ir1 C24 C25 C22 -62.7(6) . . . . ?
Ir1 C24 C25 C29 125.3(10) . . . . ?
Se1 C6 C1 C2 175.6(8) . . . . ?
Se1 C6 C5 C4 -177.0(8) . . . . ?
C6 C1 C2 C3 2.6(17) . . . . ?
C6 C5 C4 C3 0.2(17) . . . . ?
N1 C8 C9 C10 178.4(11) . . . . ?
N2 C13 C8 N1 -0.9(11) . . . . ?
N2 C13 C8 C9 178.4(9) . . . . ?
N2 C13 C12 C11 -178.3(12) . . . . ?
C14 N1 C8 C13 1.4(10) . . . . ?
C14 N1 C8 C9 -177.7(11) . . . . ?
C14 N1 C7 Se1 70.1(10) . . . . ?
C14 N2 C13 C8 0.1(11) . . . . ?
C14 N2 C13 C12 176.2(11) . . . . ?
C14 N2 C15 C16 84.2(11) . . . . ?
C13 N2 C14 S1 -178.3(7) . . . . ?
C13 N2 C14 N1 0.8(10) . . . . ?
C13 N2 C15 C16 -92.8(12) . . . . ?
C13 C8 C9 C10 -0.6(17) . . . . ?
C13 C12 C11 C10 2(2) . . . . ?
C23 C24 C25 Ir1 61.8(7) . . . . ?
C23 C24 C25 C22 -0.9(11) . . . . ?
C23 C24 C25 C29 -172.9(9) . . . . ?
C24 C23 C26 Ir1 -60.3(7) . . . . ?
C24 C23 C26 C22 3.1(11) . . . . ?
C24 C23 C26 C27 170.7(9) . . . . ?
C25 C22 C26 Ir1 59.9(6) . . . . ?
C25 C22 C26 C23 -3.5(10) . . . . ?
C25 C22 C26 C27 -171.4(9) . . . . ?
C26 C22 C25 Ir1 -60.1(6) . . . . ?
C26 C22 C25 C24 2.7(10) . . . . ?
C26 C22 C25 C29 174.7(9) . . . . ?
C26 C23 C24 Ir1 59.1(6) . . . . ?
C26 C23 C24 C25 -1.3(11) . . . . ?
C26 C23 C24 C31 -178.3(10) . . . . ?
C8 N1 C14 S1 177.7(7) . . . . ?
C8 N1 C14 N2 -1.4(10) . . . . ?
C8 N1 C7 Se1 -104.9(9) . . . . ?
C8 C13 C12 C11 -2.7(18) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C7 N1 C14 S1 2.0(12) . . . . ?
C7 N1 C14 N2 -177.0(8) . . . . ?
C7 N1 C8 C13 176.9(8) . . . . ?
C7 N1 C8 C9 -2.2(17) . . . . ?
C1 C6 C5 C4 1.2(16) . . . . ?
C1 C2 C3 C4 -1.3(19) . . . . ?
C19 C18 C17 C16 0.0(16) . . . . ?
C19 C20 C21 C16 -1.3(16) . . . . ?
C21 C20 C19 C18 0.3(17) . . . . ?
C21 C16 C15 N2 -116.1(10) . . . . ?
C21 C16 C17 C18 -0.9(15) . . . . ?
C5 C6 C1 C2 -2.6(16) . . . . ?
C5 C4 C3 C2 -0.1(19) . . . . ?
C15 N2 C14 S1 4.2(13) . . . . ?
C15 N2 C14 N1 -176.7(8) . . . . ?
C15 N2 C13 C8 177.5(8) . . . . ?
C15 N2 C13 C12 -6.5(17) . . . . ?
C15 C16 C21 C20 -177.6(10) . . . . ?
C15 C16 C17 C18 178.3(9) . . . . ?
C17 C18 C19 C20 0.3(18) . . . . ?
C17 C16 C21 C20 1.6(15) . . . . ?
C17 C16 C15 N2 64.7(12) . . . . ?
C12 C13 C8 N1 -177.4(10) . . . . ?
C12 C13 C8 C9 1.8(17) . . . . ?
C28 C23 C24 Ir1 -124.0(10) . . . . ?
C28 C23 C24 C25 175.6(9) . . . . ?
C28 C23 C24 C31 -1.3(17) . . . . ?
C28 C23 C26 Ir1 122.6(9) . . . . ?
C28 C23 C26 C22 -173.9(9) . . . . ?
C28 C23 C26 C27 -6.3(15) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C31 C24 C25 Ir1 -121.3(11) . . . . ?
C31 C24 C25 C22 176.0(10) . . . . ?
C31 C24 C25 C29 4.0(17) . . . . ?
C30 C22 C25 Ir1 123.1(9) . . . . ?
C30 C22 C25 C24 -174.1(9) . . . . ?
C30 C22 C25 C29 -2.2(15) . . . . ?
C30 C22 C26 Ir1 -123.4(10) . . . . ?
C30 C22 C26 C23 173.2(9) . . . . ?
C30 C22 C26 C27 5.4(16) . . . . ?

_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 0.000 0.000 0.000 127.6 16.5 ?
2 0.135 -0.032 0.442 9.3 0.0 ?
3 -0.135 0.032 0.558 9.3 0.0 ?
4 0.500 0.500 0.500 127.6 16.5 ?
5 0.365 0.468 0.058 9.3 0.0 ?
6 0.635 0.532 0.942 9.3 0.0 ?

_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_hj42
_audit_block_doi                 10.5517/ccdc.csd.cc1lhh7t
_database_code_depnum_ccdc_archive 'CCDC 1474646'
_audit_update_record             
;
2016-12-26 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_audit_creation_date             2016-12-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H33 Cl Ir N2 Se2, F6 P'
_chemical_formula_sum            'C31 H33 Cl F6 Ir N2 P Se2'
_chemical_formula_weight         964.13
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   8.0384(18)
_cell_length_b                   19.300(4)
_cell_length_c                   22.282(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.219(5)
_cell_angle_gamma                90
_cell_volume                     3456.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.150
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.7054.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.396
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                5145
_reflns_number_total             6090
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.285
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.194
_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)+(0.0462P)²+21.3348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C)
;
_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
C1 C 0.3353(15) 0.2656(7) 0.6944(6) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.3486 0.2184 0.6876 0.071 Uiso 1 1 calc R . . . .
C2 C 0.2109(17) 0.3032(10) 0.6635(6) 0.078(5) Uani 1 1 d . . . . .
H2 H 0.1418 0.2813 0.6354 0.093 Uiso 1 1 calc R . . . .
C3 C 0.1927(16) 0.3715(9) 0.6752(7) 0.072(4) Uani 1 1 d . . . . .
H3 H 0.1094 0.3962 0.6550 0.086 Uiso 1 1 calc R . . . .
C4 C 0.2929(16) 0.4052(7) 0.7157(6) 0.062(4) Uani 1 1 d . . . . .
H4 H 0.2798 0.4525 0.7219 0.074 Uiso 1 1 calc R . . . .
C5 C 0.4131(14) 0.3693(6) 0.7472(5) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.4781 0.3913 0.7765 0.059 Uiso 1 1 calc R . . . .
C6 C 0.4360(13) 0.2994(6) 0.7346(5) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.7938(14) 0.2817(5) 0.7202(5) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.9013 0.2697 0.7379 0.050 Uiso 1 1 calc R . . . .
H7B H 0.7838 0.2588 0.6816 0.050 Uiso 1 1 calc R . . . .
C8 C 0.7282(13) 0.3916(5) 0.6602(5) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.6647(17) 0.3670(7) 0.6055(6) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.6555 0.3199 0.5972 0.076 Uiso 1 1 calc R . . . .
C10 C 0.617(2) 0.4165(8) 0.5652(7) 0.095(6) Uani 1 1 d . . . . .
H10 H 0.5756 0.4024 0.5279 0.114 Uiso 1 1 calc R . . . .
C11 C 0.627(2) 0.4875(8) 0.5771(8) 0.104(6) Uani 1 1 d . . . . .
H11 H 0.5931 0.5190 0.5478 0.124 Uiso 1 1 calc R . . . .
C12 C 0.6862(17) 0.5110(6) 0.6305(7) 0.069(4) Uani 1 1 d . . . . .
H12 H 0.6921 0.5582 0.6387 0.083 Uiso 1 1 calc R . . . .
C13 C 0.7381(13) 0.4618(6) 0.6733(5) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.8283(12) 0.4036(5) 0.7552(5) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.8357(12) 0.5327(5) 0.7637(5) 0.040(3) Uani 1 1 d . . . . .
H15A H 0.8065 0.5268 0.8055 0.048 Uiso 1 1 calc R . . . .
H15B H 0.7654 0.5689 0.7469 0.048 Uiso 1 1 calc R . . . .
C16 C 1.0151(13) 0.5553(5) 0.7610(5) 0.039(3) Uani 1 1 d . . . . .
C17 C 1.0854(15) 0.5749(6) 0.7074(6) 0.053(3) Uani 1 1 d . . . . .
H17 H 1.0211 0.5723 0.6722 0.064 Uiso 1 1 calc R . . . .
C18 C 1.2466(16) 0.5981(7) 0.7041(7) 0.067(4) Uani 1 1 d . . . . .
H18 H 1.2891 0.6132 0.6678 0.080 Uiso 1 1 calc R . . . .
C19 C 1.3443(15) 0.5985(7) 0.7561(7) 0.064(4) Uani 1 1 d . . . . .
H19 H 1.4554 0.6117 0.7548 0.077 Uiso 1 1 calc R . . . .
C20 C 1.2755(17) 0.5790(7) 0.8098(7) 0.064(4) Uani 1 1 d . . . . .
H20 H 1.3400 0.5806 0.8449 0.077 Uiso 1 1 calc R . . . .
C21 C 1.1138(16) 0.5572(6) 0.8121(6) 0.056(3) Uani 1 1 d . . . . .
H21 H 1.0703 0.5436 0.8486 0.067 Uiso 1 1 calc R . . . .
C22 C 0.6911(13) 0.3538(6) 0.9552(5) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.7066(14) 0.2816(6) 0.9688(5) 0.046(3) Uani 1 1 d . . . . .
C24 C 0.5671(14) 0.2481(6) 0.9421(5) 0.044(3) Uani 1 1 d . . . . .
C25 C 0.4637(13) 0.2978(6) 0.9127(5) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.5460(13) 0.3632(5) 0.9200(5) 0.041(3) Uani 1 1 d . . . . .
C27 C 0.8060(17) 0.4122(7) 0.9786(6) 0.066(4) Uani 1 1 d . . . . .
H27A H 0.7845 0.4537 0.9560 0.099 Uiso 1 1 calc GR . . . .
H27B H 0.9200 0.3987 0.9742 0.099 Uiso 1 1 calc GR . . . .
H27C H 0.7850 0.4205 1.0203 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.8424(18) 0.2491(8) 1.0058(6) 0.074(4) Uani 1 1 d . . . . .
H28A H 0.8323 0.1996 1.0038 0.110 Uiso 1 1 calc GR . . . .
H28B H 0.8339 0.2639 1.0468 0.110 Uiso 1 1 calc GR . . . .
H28C H 0.9483 0.2628 0.9907 0.110 Uiso 1 1 calc GR . . . .
C29 C 0.5237(18) 0.1721(7) 0.9509(7) 0.073(4) Uani 1 1 d . . . . .
H29A H 0.4461 0.1578 0.9200 0.110 Uiso 1 1 calc GR . . . .
H29B H 0.4746 0.1660 0.9894 0.110 Uiso 1 1 calc GR . . . .
H29C H 0.6229 0.1446 0.9488 0.110 Uiso 1 1 calc GR . . . .
C30 C 0.2977(15) 0.2856(7) 0.8852(6) 0.061(3) Uani 1 1 d . . . . .
H30A H 0.2944 0.2403 0.8674 0.091 Uiso 1 1 calc GR . . . .
H30B H 0.2759 0.3199 0.8548 0.091 Uiso 1 1 calc GR . . . .
H30C H 0.2148 0.2888 0.9155 0.091 Uiso 1 1 calc GR . . . .
C31 C 0.4683(17) 0.4327(7) 0.9037(6) 0.069(4) Uani 1 1 d . . . . .
H31A H 0.4286 0.4546 0.9394 0.104 Uiso 1 1 calc GR . . . .
H31B H 0.3770 0.4257 0.8759 0.104 Uiso 1 1 calc GR . . . .
H31C H 0.5502 0.4618 0.8857 0.104 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.9069(4) 0.20214(15) 0.85728(15) 0.0559(8) Uani 1 1 d . . . . .
F1 F 0.8573(12) 0.1407(5) 0.6472(4) 0.100(3) Uani 1 1 d . . . . .
F2 F 0.6358(9) 0.1847(4) 0.6035(4) 0.076(2) Uani 1 1 d . . . . .
F3 F 0.7041(14) 0.0756(5) 0.5856(5) 0.118(4) Uani 1 1 d . . . . .
F4 F 0.7325(11) 0.1535(6) 0.5135(4) 0.109(3) Uani 1 1 d . . . . .
F5 F 0.9573(10) 0.1089(5) 0.5588(4) 0.091(3) Uani 1 1 d . . . . .
F6 F 0.8894(12) 0.2180(4) 0.5766(5) 0.110(3) Uani 1 1 d . . . . .
Ir1 Ir 0.70525(5) 0.29482(2) 0.87139(2) 0.03319(14) Uani 1 1 d . . . . .
N1 N 0.7853(10) 0.3567(4) 0.7114(4) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.8012(10) 0.4670(4) 0.7310(4) 0.038(2) Uani 1 1 d . . . . .
P1 P 0.7952(4) 0.14618(16) 0.57987(14) 0.0470(7) Uani 1 1 d . . . . .
Se1 Se 0.61659(14) 0.24810(5) 0.77277(5) 0.0390(3) Uani 1 1 d . . . . .
Se2 Se 0.90614(14) 0.38244(6) 0.83123(5) 0.0446(3) 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
C1 H1 0.9300 . ?
C1 C2 1.403(19) . ?
C1 C6 1.360(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(15) . ?
C6 Se1 1.939(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.463(12) . ?
C7 Se1 1.973(10) . ?
C8 C9 1.395(16) . ?
C8 C13 1.388(15) . ?
C8 N1 1.393(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.40(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.35(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.402(16) . ?
C13 N2 1.377(13) . ?
C14 N1 1.369(13) . ?
C14 N2 1.352(13) . ?
C14 Se2 1.840(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.509(14) . ?
C15 N2 1.485(13) . ?
C16 C17 1.385(15) . ?
C16 C21 1.375(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.429(15) . ?
C22 C26 1.404(14) . ?
C22 C27 1.541(15) . ?
C22 Ir1 2.192(10) . ?
C23 C24 1.415(15) . ?
C23 C28 1.493(16) . ?
C23 Ir1 2.186(11) . ?
C24 C25 1.420(16) . ?
C24 C29 1.522(16) . ?
C24 Ir1 2.145(11) . ?
C25 C26 1.434(15) . ?
C25 C30 1.475(16) . ?
C25 Ir1 2.167(9) . ?
C26 C31 1.520(15) . ?
C26 Ir1 2.148(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Cl1 Ir1 2.439(3) . ?
F1 P1 1.575(9) . ?
F2 P1 1.581(7) . ?
F3 P1 1.553(9) . ?
F4 P1 1.559(9) . ?
F5 P1 1.569(8) . ?
F6 P1 1.582(8) . ?
Ir1 Se1 2.4663(12) . ?
Ir1 Se2 2.5159(12) . ?

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
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C6 C1 C2 118.8(13) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(14) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(14) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(13) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(12) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 121.3(11) . . ?
C1 C6 Se1 118.2(9) . . ?
C5 C6 Se1 120.5(8) . . ?
H7A C7 H7B 107.9 . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
N1 C7 Se1 111.9(7) . . ?
Se1 C7 H7A 109.2 . . ?
Se1 C7 H7B 109.2 . . ?
C13 C8 C9 122.3(11) . . ?
C13 C8 N1 106.5(10) . . ?
N1 C8 C9 131.2(10) . . ?
C8 C9 H9 122.3 . . ?
C10 C9 C8 115.5(12) . . ?
C10 C9 H9 122.3 . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.3(14) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(14) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(12) . . ?
C13 C12 H12 121.1 . . ?
C8 C13 C12 120.2(11) . . ?
N2 C13 C8 106.6(9) . . ?
N2 C13 C12 133.1(11) . . ?
N1 C14 Se2 125.8(7) . . ?
N2 C14 N1 106.2(9) . . ?
N2 C14 Se2 128.0(8) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
N2 C15 C16 113.3(8) . . ?
C17 C16 C15 121.5(10) . . ?
C21 C16 C15 120.6(10) . . ?
C21 C16 C17 117.9(11) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.5(12) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(13) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(12) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(13) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.7(12) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C27 126.3(11) . . ?
C23 C22 Ir1 70.7(6) . . ?
C26 C22 C23 108.2(9) . . ?
C26 C22 C27 125.3(11) . . ?
C26 C22 Ir1 69.4(6) . . ?
C27 C22 Ir1 128.8(8) . . ?
C22 C23 C28 125.9(11) . . ?
C22 C23 Ir1 71.2(6) . . ?
C24 C23 C22 106.9(10) . . ?
C24 C23 C28 127.1(11) . . ?
C24 C23 Ir1 69.4(6) . . ?
C28 C23 Ir1 125.8(8) . . ?
C23 C24 C25 109.7(9) . . ?
C23 C24 C29 124.6(11) . . ?
C23 C24 Ir1 72.5(6) . . ?
C25 C24 C29 125.2(11) . . ?
C25 C24 Ir1 71.6(6) . . ?
C29 C24 Ir1 128.5(8) . . ?
C24 C25 C26 106.1(9) . . ?
C24 C25 C30 126.9(10) . . ?
C24 C25 Ir1 70.0(6) . . ?
C26 C25 C30 126.8(11) . . ?
C26 C25 Ir1 69.9(5) . . ?
C30 C25 Ir1 129.1(8) . . ?
C22 C26 C25 108.9(9) . . ?
C22 C26 C31 125.5(11) . . ?
C22 C26 Ir1 72.8(6) . . ?
C25 C26 C31 124.3(10) . . ?
C25 C26 Ir1 71.3(6) . . ?
C31 C26 Ir1 131.9(8) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 Ir1 Cl1 122.5(3) . . ?
C22 Ir1 Se1 158.4(3) . . ?
C22 Ir1 Se2 90.0(3) . . ?
C23 Ir1 C22 38.1(4) . . ?
C23 Ir1 Cl1 93.1(3) . . ?
C23 Ir1 Se1 146.9(3) . . ?
C23 Ir1 Se2 116.2(3) . . ?
C24 Ir1 C22 63.6(4) . . ?
C24 Ir1 C23 38.1(4) . . ?
C24 Ir1 C25 38.4(4) . . ?
C24 Ir1 C26 64.2(4) . . ?
C24 Ir1 Cl1 98.2(3) . . ?
C24 Ir1 Se1 110.9(3) . . ?
C24 Ir1 Se2 152.8(3) . . ?
C25 Ir1 C22 64.0(4) . . ?
C25 Ir1 C23 64.3(4) . . ?
C25 Ir1 Cl1 132.7(3) . . ?
C25 Ir1 Se1 98.2(3) . . ?
C25 Ir1 Se2 136.1(3) . . ?
C26 Ir1 C22 37.7(4) . . ?
C26 Ir1 C23 64.0(4) . . ?
C26 Ir1 C25 38.8(4) . . ?
C26 Ir1 Cl1 157.0(3) . . ?
C26 Ir1 Se1 120.7(3) . . ?
C26 Ir1 Se2 99.2(3) . . ?
Cl1 Ir1 Se1 78.31(8) . . ?
Cl1 Ir1 Se2 90.79(8) . . ?
Se1 Ir1 Se2 95.99(4) . . ?
C8 N1 C7 127.0(9) . . ?
C14 N1 C7 123.2(9) . . ?
C14 N1 C8 109.7(8) . . ?
C13 N2 C15 125.6(9) . . ?
C14 N2 C13 111.0(9) . . ?
C14 N2 C15 123.4(9) . . ?
F1 P1 F2 87.5(5) . . ?
F1 P1 F6 87.7(6) . . ?
F2 P1 F6 89.7(5) . . ?
F3 P1 F1 90.2(6) . . ?
F3 P1 F2 89.9(5) . . ?
F3 P1 F4 90.8(6) . . ?
F3 P1 F5 91.1(5) . . ?
F3 P1 F6 177.9(6) . . ?
F4 P1 F1 178.6(6) . . ?
F4 P1 F2 91.5(5) . . ?
F4 P1 F5 90.7(5) . . ?
F4 P1 F6 91.3(6) . . ?
F5 P1 F1 90.3(5) . . ?
F5 P1 F2 177.6(5) . . ?
F5 P1 F6 89.2(5) . . ?
C6 Se1 C7 96.6(5) . . ?
C6 Se1 Ir1 113.8(3) . . ?
C7 Se1 Ir1 102.1(3) . . ?
C14 Se2 Ir1 105.6(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
C1 C2 C3 C4 1(2) . . . . ?
C2 C1 C6 C5 2.8(18) . . . . ?
C2 C1 C6 Se1 -175.9(9) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 3.5(19) . . . . ?
C4 C5 C6 C1 -4.0(18) . . . . ?
C4 C5 C6 Se1 174.6(9) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C8 C13 N2 C14 -1.2(12) . . . . ?
C8 C13 N2 C15 179.0(9) . . . . ?
C9 C8 C13 C12 -1.2(18) . . . . ?
C9 C8 C13 N2 178.2(11) . . . . ?
C9 C8 N1 C7 0.5(19) . . . . ?
C9 C8 N1 C14 -177.0(12) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C11 C12 C13 C8 0(2) . . . . ?
C11 C12 C13 N2 -179.2(14) . . . . ?
C12 C13 N2 C14 178.0(13) . . . . ?
C12 C13 N2 C15 -2(2) . . . . ?
C13 C8 C9 C10 2(2) . . . . ?
C13 C8 N1 C7 178.0(10) . . . . ?
C13 C8 N1 C14 0.5(12) . . . . ?
C15 C16 C17 C18 177.6(11) . . . . ?
C15 C16 C21 C20 -178.8(10) . . . . ?
C16 C15 N2 C13 -96.6(12) . . . . ?
C16 C15 N2 C14 83.6(12) . . . . ?
C16 C17 C18 C19 3.3(19) . . . . ?
C17 C16 C21 C20 1.1(17) . . . . ?
C17 C18 C19 C20 -3(2) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C19 C20 C21 C16 -1.0(19) . . . . ?
C21 C16 C17 C18 -2.3(18) . . . . ?
C22 C23 C24 C25 -0.7(12) . . . . ?
C22 C23 C24 C29 -173.2(10) . . . . ?
C22 C23 C24 Ir1 61.7(7) . . . . ?
C23 C22 C26 C25 2.2(12) . . . . ?
C23 C22 C26 C31 170.0(11) . . . . ?
C23 C22 C26 Ir1 -60.3(7) . . . . ?
C23 C24 C25 C26 2.0(12) . . . . ?
C23 C24 C25 C30 -172.7(11) . . . . ?
C23 C24 C25 Ir1 62.9(8) . . . . ?
C24 C25 C26 C22 -2.6(12) . . . . ?
C24 C25 C26 C31 -170.5(10) . . . . ?
C24 C25 C26 Ir1 60.9(7) . . . . ?
C26 C22 C23 C24 -1.0(12) . . . . ?
C26 C22 C23 C28 -179.3(11) . . . . ?
C26 C22 C23 Ir1 59.5(7) . . . . ?
C27 C22 C23 C24 175.0(10) . . . . ?
C27 C22 C23 C28 -3.4(18) . . . . ?
C27 C22 C23 Ir1 -124.5(11) . . . . ?
C27 C22 C26 C25 -173.8(10) . . . . ?
C27 C22 C26 C31 -6.1(18) . . . . ?
C27 C22 C26 Ir1 123.7(11) . . . . ?
C28 C23 C24 C25 177.7(11) . . . . ?
C28 C23 C24 C29 5.2(19) . . . . ?
C28 C23 C24 Ir1 -120.0(12) . . . . ?
C29 C24 C25 C26 174.5(11) . . . . ?
C29 C24 C25 C30 -0.2(18) . . . . ?
C29 C24 C25 Ir1 -124.6(12) . . . . ?
C30 C25 C26 C22 172.1(10) . . . . ?
C30 C25 C26 C31 4.2(18) . . . . ?
C30 C25 C26 Ir1 -124.4(11) . . . . ?
Ir1 C22 C23 C24 -60.5(8) . . . . ?
Ir1 C22 C23 C28 121.1(12) . . . . ?
Ir1 C22 C26 C25 62.6(7) . . . . ?
Ir1 C22 C26 C31 -129.7(11) . . . . ?
Ir1 C23 C24 C25 -62.3(8) . . . . ?
Ir1 C23 C24 C29 125.1(11) . . . . ?
Ir1 C24 C25 C26 -60.9(7) . . . . ?
Ir1 C24 C25 C30 124.4(11) . . . . ?
Ir1 C25 C26 C22 -63.5(7) . . . . ?
Ir1 C25 C26 C31 128.6(11) . . . . ?
N1 C8 C9 C10 178.8(13) . . . . ?
N1 C8 C13 C12 -178.9(11) . . . . ?
N1 C8 C13 N2 0.4(12) . . . . ?
N1 C14 N2 C13 1.5(11) . . . . ?
N1 C14 N2 C15 -178.8(8) . . . . ?
N1 C14 Se2 Ir1 -50.0(9) . . . . ?
N2 C14 N1 C7 -178.8(8) . . . . ?
N2 C14 N1 C8 -1.2(11) . . . . ?
N2 C14 Se2 Ir1 129.8(8) . . . . ?
N2 C15 C16 C17 65.7(13) . . . . ?
N2 C15 C16 C21 -114.4(11) . . . . ?
Se1 C7 N1 C8 -104.9(10) . . . . ?
Se1 C7 N1 C14 72.3(11) . . . . ?
Se2 C14 N1 C7 1.0(14) . . . . ?
Se2 C14 N1 C8 178.6(7) . . . . ?
Se2 C14 N2 C13 -178.3(8) . . . . ?
Se2 C14 N2 C15 1.4(14) . . . . ?

_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 0.000 0.500 0.500 127.1 13.0 ?
2 0.125 0.472 0.933 7.3 0.0 ?
3 -0.125 0.528 0.067 7.3 0.0 ?
4 0.500 0.000 0.000 127.1 13.0 ?
5 0.375 0.972 0.567 7.3 0.0 ?
6 0.625 0.028 0.433 7.3 0.0 ?

_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_aks88m
_audit_block_doi                 10.5517/ccdc.csd.cc1lhh9w
_database_code_depnum_ccdc_archive 'CCDC 1474648'
_audit_update_record             
;
2016-12-26 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_audit_creation_date             2016-12-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H33 Cl Ir N2 S2, F6 P'
_chemical_formula_sum            'C31 H33 Cl F6 Ir N2 P S2'
_chemical_formula_weight         870.33
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.0195(14)
_cell_length_b                   19.158(3)
_cell_length_c                   22.138(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.279(3)
_cell_angle_gamma                90
_cell_volume                     3400.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7107
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.313
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.232
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.6670.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40117
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.406
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5094
_reflns_number_total             6000
_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 v6.28A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.772
_refine_diff_density_min         -2.239
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.143
_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)+(0.0451P)²+6.4289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C1(H1), C21(H21), C2(H2), C20(H20), C18(H18), C17(H17),
 C5(H5), C9(H9), C19(H19), C4(H4), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C)
;
_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 0.29955(3) 0.79359(2) 0.13218(2) 0.03239(11) Uani 1 1 d . . . . .
Cl1 Cl 0.0967(3) 0.70142(10) 0.14588(11) 0.0548(5) Uani 1 1 d . . . . .
S2 S 0.1086(2) 0.87815(10) 0.17256(9) 0.0440(5) Uani 1 1 d . . . . .
S1 S 0.3851(2) 0.75039(8) 0.22711(8) 0.0366(4) Uani 1 1 d . . . . .
P1 P 0.2062(3) 0.64605(11) 0.42202(9) 0.0446(5) Uani 1 1 d . . . . .
C22 C 0.4566(9) 0.8630(4) 0.0820(3) 0.0378(17) Uani 1 1 d . . . . .
C12 C 0.3132(12) 1.0104(5) 0.3647(5) 0.067(3) Uani 1 1 d . . . . .
H12 H 0.3057 1.0576 0.3553 0.081 Uiso 1 1 calc R . . . .
C6 C 0.5590(9) 0.7933(4) 0.2622(3) 0.0405(17) Uani 1 1 d . . . . .
N1 N 0.2225(7) 0.8535(3) 0.2869(3) 0.0372(14) Uani 1 1 d . . . . .
C3 C 0.8148(12) 0.8569(7) 0.3249(5) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.9001 0.8785 0.3470 0.094 Uiso 1 1 calc R . . . .
C14 C 0.1772(8) 0.8997(3) 0.2426(3) 0.0351(16) Uani 1 1 d . . . . .
N2 N 0.2009(7) 0.9641(3) 0.2654(3) 0.0389(14) Uani 1 1 d . . . . .
F6 F 0.3702(7) 0.6835(3) 0.3988(3) 0.0759(15) Uani 1 1 d . . . . .
C13 C 0.2630(9) 0.9600(4) 0.3236(3) 0.0428(18) Uani 1 1 d . . . . .
C7 C 0.2220(9) 0.7792(3) 0.2783(3) 0.0387(17) Uani 1 1 d . . . . .
H7A H 0.1141 0.7649 0.2619 0.046 Uiso 1 1 calc R . . . .
H7B H 0.2384 0.7564 0.3171 0.046 Uiso 1 1 calc R . . . .
F1 F 0.1454(8) 0.6416(4) 0.3539(3) 0.095(2) Uani 1 1 d . . . . .
C16 C -0.0178(9) 1.0507(3) 0.2365(4) 0.0398(17) Uani 1 1 d . . . . .
C8 C 0.2789(9) 0.8895(4) 0.3380(3) 0.0403(17) Uani 1 1 d . . . . .
F3 F 0.0427(7) 0.6097(3) 0.4433(3) 0.0944(19) Uani 1 1 d . . . . .
C1 C 0.6545(10) 0.7541(5) 0.3017(4) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.6321 0.7070 0.3076 0.062 Uiso 1 1 calc R . . . .
F4 F 0.2693(8) 0.6526(4) 0.4886(2) 0.104(2) Uani 1 1 d . . . . .
C21 C -0.0837(10) 1.0719(4) 0.2907(4) 0.051(2) Uani 1 1 d . . . . .
H21 H -0.0167 1.0724 0.3255 0.062 Uiso 1 1 calc R . . . .
C15 C 0.1615(9) 1.0289(4) 0.2322(4) 0.0443(19) Uani 1 1 d . . . . .
H15A H 0.1876 1.0225 0.1900 0.053 Uiso 1 1 calc R . . . .
H15B H 0.2319 1.0662 0.2480 0.053 Uiso 1 1 calc R . . . .
C2 C 0.7856(12) 0.7867(6) 0.3328(4) 0.074(3) Uani 1 1 d . . . . .
H2 H 0.8539 0.7610 0.3590 0.088 Uiso 1 1 calc R . . . .
F2 F 0.2980(10) 0.5743(3) 0.4169(3) 0.111(2) Uani 1 1 d . . . . .
F5 F 0.1176(9) 0.7190(3) 0.4250(4) 0.106(2) Uani 1 1 d . . . . .
C20 C -0.2484(11) 1.0923(5) 0.2933(5) 0.063(2) Uani 1 1 d . . . . .
H20 H -0.2923 1.1053 0.3302 0.076 Uiso 1 1 calc R . . . .
C18 C -0.2852(11) 1.0727(4) 0.1884(5) 0.061(2) Uani 1 1 d . . . . .
H18 H -0.3526 1.0726 0.1537 0.073 Uiso 1 1 calc R . . . .
C17 C -0.1198(10) 1.0512(4) 0.1856(4) 0.051(2) Uani 1 1 d . . . . .
H17 H -0.0774 1.0371 0.1488 0.061 Uiso 1 1 calc R . . . .
C5 C 0.5906(9) 0.8638(4) 0.2534(4) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.5247 0.8894 0.2264 0.058 Uiso 1 1 calc R . . . .
C26 C 0.5425(9) 0.7989(4) 0.0902(3) 0.0395(17) Uani 1 1 d . . . . .
C25 C 0.4400(10) 0.7462(4) 0.0616(3) 0.0447(19) Uani 1 1 d . . . . .
C24 C 0.2969(10) 0.7800(4) 0.0345(3) 0.0447(19) Uani 1 1 d . . . . .
C23 C 0.3071(9) 0.8516(4) 0.0475(3) 0.0384(17) Uani 1 1 d . . . . .
C31 C 0.7086(11) 0.7863(5) 0.1176(4) 0.068(3) Uani 1 1 d . . . . .
H31A H 0.7884 0.7804 0.0863 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.7055 0.7449 0.1420 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.7402 0.8255 0.1424 0.103 Uiso 1 1 calc GR . . . .
C29 C 0.1619(12) 0.7455(5) -0.0019(4) 0.068(3) Uani 1 1 d . . . . .
H29A H 0.0554 0.7618 0.0113 0.102 Uiso 1 1 calc GR . . . .
H29B H 0.1688 0.6959 0.0034 0.102 Uiso 1 1 calc GR . . . .
H29C H 0.1744 0.7568 -0.0438 0.102 Uiso 1 1 calc GR . . . .
C9 C 0.3419(12) 0.8665(5) 0.3934(4) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.3534 0.8193 0.4024 0.073 Uiso 1 1 calc R . . . .
C19 C -0.3484(11) 1.0938(4) 0.2422(5) 0.060(2) Uani 1 1 d . . . . .
H19 H -0.4582 1.1090 0.2441 0.072 Uiso 1 1 calc R . . . .
C4 C 0.7185(11) 0.8954(5) 0.2846(5) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.7406 0.9426 0.2786 0.079 Uiso 1 1 calc R . . . .
C28 C 0.1924(12) 0.9075(5) 0.0242(4) 0.066(3) Uani 1 1 d . . . . .
H28A H 0.2417 0.9302 -0.0097 0.099 Uiso 1 1 calc GR . . . .
H28B H 0.1740 0.9411 0.0555 0.099 Uiso 1 1 calc GR . . . .
H28C H 0.0879 0.8871 0.0118 0.099 Uiso 1 1 calc GR . . . .
C27 C 0.5281(12) 0.9341(4) 0.0992(4) 0.067(3) Uani 1 1 d . . . . .
H27A H 0.6245 0.9279 0.1252 0.100 Uiso 1 1 calc GR . . . .
H27B H 0.4455 0.9606 0.1200 0.100 Uiso 1 1 calc GR . . . .
H27C H 0.5593 0.9586 0.0634 0.100 Uiso 1 1 calc GR . . . .
C30 C 0.4856(13) 0.6706(5) 0.0524(5) 0.077(3) Uani 1 1 d . . . . .
H30A H 0.5551 0.6550 0.0856 0.115 Uiso 1 1 calc GR . . . .
H30B H 0.5447 0.6657 0.0154 0.115 Uiso 1 1 calc GR . . . .
H30C H 0.3858 0.6429 0.0503 0.115 Uiso 1 1 calc GR . . . .
C10 C 0.3862(15) 0.9175(5) 0.4342(5) 0.092(4) Uani 1 1 d . . . . .
H10 H 0.4252 0.9047 0.4725 0.111 Uiso 1 1 calc R . . . .
C11 C 0.3737(16) 0.9888(6) 0.4193(5) 0.097(4) Uani 1 1 d . . . . .
H11 H 0.4080 1.0220 0.4476 0.116 Uiso 1 1 calc R . . . .


_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 2.4244(19) . ?
Ir1 S2 2.4146(19) . ?
Ir1 S1 2.3469(18) . ?
Ir1 C22 2.156(7) . ?
Ir1 C26 2.180(7) . ?
Ir1 C25 2.148(7) . ?
Ir1 C24 2.177(8) . ?
Ir1 C23 2.181(7) . ?
S2 C14 1.685(7) . ?
S1 C6 1.782(8) . ?
S1 C7 1.834(7) . ?
P1 F6 1.593(5) . ?
P1 F1 1.577(6) . ?
P1 F3 1.567(6) . ?
P1 F4 1.553(6) . ?
P1 F2 1.565(6) . ?
P1 F5 1.570(6) . ?
C22 C26 1.417(10) . ?
C22 C23 1.424(10) . ?
C22 C27 1.523(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(11) . ?
C12 C11 1.358(14) . ?
C6 C1 1.375(10) . ?
C6 C5 1.387(10) . ?
N1 C14 1.364(9) . ?
N1 C7 1.438(8) . ?
N1 C8 1.392(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(14) . ?
C3 C4 1.382(14) . ?
C14 N2 1.346(8) . ?
N2 C13 1.372(9) . ?
N2 C15 1.473(8) . ?
C13 C8 1.394(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 C21 1.383(11) . ?
C16 C15 1.502(10) . ?
C16 C17 1.378(11) . ?
C8 C9 1.388(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(13) . ?
C21 H21 0.9300 . ?
C21 C20 1.380(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 H2 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.373(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.391(12) . ?
C18 C19 1.366(12) . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.365(12) . ?
C26 C25 1.440(11) . ?
C26 C31 1.471(11) . ?
C25 C24 1.437(11) . ?
C25 C30 1.509(11) . ?
C24 C23 1.404(10) . ?
C24 C29 1.490(11) . ?
C23 C28 1.496(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.371(13) . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.408(14) . ?
C11 H11 0.9300 . ?

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
S2 Ir1 Cl1 90.55(8) . . ?
S1 Ir1 Cl1 79.33(7) . . ?
S1 Ir1 S2 94.61(6) . . ?
C22 Ir1 Cl1 156.2(2) . . ?
C22 Ir1 S2 99.2(2) . . ?
C22 Ir1 S1 121.1(2) . . ?
C22 Ir1 C26 38.1(3) . . ?
C22 Ir1 C24 63.6(3) . . ?
C22 Ir1 C23 38.3(3) . . ?
C26 Ir1 Cl1 134.1(2) . . ?
C26 Ir1 S2 135.0(2) . . ?
C26 Ir1 S1 98.8(2) . . ?
C26 Ir1 C23 64.4(3) . . ?
C25 Ir1 Cl1 98.5(2) . . ?
C25 Ir1 S2 154.2(2) . . ?
C25 Ir1 S1 110.8(2) . . ?
C25 Ir1 C22 64.1(3) . . ?
C25 Ir1 C26 38.8(3) . . ?
C25 Ir1 C24 38.8(3) . . ?
C25 Ir1 C23 64.2(3) . . ?
C24 Ir1 Cl1 92.6(2) . . ?
C24 Ir1 S2 117.1(2) . . ?
C24 Ir1 S1 147.5(2) . . ?
C24 Ir1 C26 64.6(3) . . ?
C24 Ir1 C23 37.6(3) . . ?
C23 Ir1 Cl1 120.7(2) . . ?
C23 Ir1 S2 90.35(19) . . ?
C23 Ir1 S1 159.4(2) . . ?
C14 S2 Ir1 108.0(2) . . ?
C6 S1 Ir1 116.0(3) . . ?
C6 S1 C7 98.9(3) . . ?
C7 S1 Ir1 104.4(3) . . ?
F1 P1 F6 87.5(3) . . ?
F3 P1 F6 178.6(4) . . ?
F3 P1 F1 91.2(3) . . ?
F3 P1 F5 90.0(4) . . ?
F4 P1 F6 91.0(3) . . ?
F4 P1 F1 178.2(4) . . ?
F4 P1 F3 90.4(3) . . ?
F4 P1 F2 89.8(4) . . ?
F4 P1 F5 91.5(4) . . ?
F2 P1 F6 88.8(4) . . ?
F2 P1 F1 91.1(4) . . ?
F2 P1 F3 91.7(4) . . ?
F2 P1 F5 177.8(4) . . ?
F5 P1 F6 89.4(4) . . ?
F5 P1 F1 87.6(4) . . ?
C26 C22 Ir1 71.8(4) . . ?
C26 C22 C23 109.7(6) . . ?
C26 C22 C27 124.3(7) . . ?
C23 C22 Ir1 71.8(4) . . ?
C23 C22 C27 125.3(7) . . ?
C27 C22 Ir1 130.0(5) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 117.9(9) . . ?
C1 C6 S1 116.4(6) . . ?
C1 C6 C5 121.3(8) . . ?
C5 C6 S1 122.1(6) . . ?
C14 N1 C7 123.2(6) . . ?
C14 N1 C8 109.9(6) . . ?
C8 N1 C7 126.7(6) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(9) . . ?
C4 C3 H3 119.7 . . ?
N1 C14 S2 125.4(5) . . ?
N2 C14 S2 127.6(5) . . ?
N2 C14 N1 107.0(6) . . ?
C14 N2 C13 110.2(6) . . ?
C14 N2 C15 124.0(6) . . ?
C13 N2 C15 125.8(6) . . ?
C12 C13 C8 120.1(8) . . ?
N2 C13 C12 132.3(7) . . ?
N2 C13 C8 107.5(6) . . ?
S1 C7 H7A 109.1 . . ?
S1 C7 H7B 109.1 . . ?
N1 C7 S1 112.3(5) . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C21 C16 C15 121.4(7) . . ?
C17 C16 C21 118.4(7) . . ?
C17 C16 C15 120.1(7) . . ?
N1 C8 C13 105.5(6) . . ?
C9 C8 N1 131.9(7) . . ?
C9 C8 C13 122.7(7) . . ?
C6 C1 H1 120.9 . . ?
C6 C1 C2 118.2(9) . . ?
C2 C1 H1 120.9 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(8) . . ?
C20 C21 H21 119.9 . . ?
N2 C15 C16 113.4(6) . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(9) . . ?
C19 C20 H20 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(9) . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C22 C26 Ir1 70.0(4) . . ?
C22 C26 C25 106.3(6) . . ?
C22 C26 C31 128.9(7) . . ?
C25 C26 Ir1 69.4(4) . . ?
C25 C26 C31 124.7(7) . . ?
C31 C26 Ir1 128.7(6) . . ?
C26 C25 Ir1 71.8(4) . . ?
C26 C25 C30 126.5(7) . . ?
C24 C25 Ir1 71.7(4) . . ?
C24 C25 C26 108.1(6) . . ?
C24 C25 C30 124.7(8) . . ?
C30 C25 Ir1 129.5(6) . . ?
C25 C24 Ir1 69.5(4) . . ?
C25 C24 C29 126.2(7) . . ?
C23 C24 Ir1 71.3(4) . . ?
C23 C24 C25 108.2(7) . . ?
C23 C24 C29 125.6(8) . . ?
C29 C24 Ir1 125.5(6) . . ?
C22 C23 Ir1 69.9(4) . . ?
C22 C23 C28 125.4(7) . . ?
C24 C23 Ir1 71.1(4) . . ?
C24 C23 C22 107.7(6) . . ?
C24 C23 C28 126.6(7) . . ?
C28 C23 Ir1 129.3(6) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C9 H9 121.9 . . ?
C10 C9 C8 116.1(8) . . ?
C10 C9 H9 121.9 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.5(8) . . ?
C18 C19 H19 120.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(10) . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 121.8(9) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?

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 S2 C14 N1 -49.0(6) . . . . ?
Ir1 S2 C14 N2 129.6(6) . . . . ?
Ir1 S1 C6 C1 -152.9(5) . . . . ?
Ir1 S1 C6 C5 31.4(7) . . . . ?
Ir1 S1 C7 N1 -68.7(5) . . . . ?
Ir1 C22 C26 C25 60.2(5) . . . . ?
Ir1 C22 C26 C31 -124.2(8) . . . . ?
Ir1 C22 C23 C24 -61.4(5) . . . . ?
Ir1 C22 C23 C28 124.5(8) . . . . ?
Ir1 C26 C25 C24 62.9(5) . . . . ?
Ir1 C26 C25 C30 -126.2(8) . . . . ?
Ir1 C25 C24 C23 61.2(5) . . . . ?
Ir1 C25 C24 C29 -119.7(8) . . . . ?
Ir1 C24 C23 C22 60.6(5) . . . . ?
Ir1 C24 C23 C28 -125.3(8) . . . . ?
S2 C14 N2 C13 -178.1(6) . . . . ?
S2 C14 N2 C15 3.1(10) . . . . ?
S1 C6 C1 C2 -176.3(6) . . . . ?
S1 C6 C5 C4 175.4(6) . . . . ?
C22 C26 C25 Ir1 -60.6(5) . . . . ?
C22 C26 C25 C24 2.3(8) . . . . ?
C22 C26 C25 C30 173.2(7) . . . . ?
C12 C13 C8 N1 -178.2(8) . . . . ?
C12 C13 C8 C9 1.1(13) . . . . ?
C6 S1 C7 N1 51.1(6) . . . . ?
C6 C1 C2 C3 1.7(14) . . . . ?
C6 C5 C4 C3 -0.5(13) . . . . ?
N1 C14 N2 C13 0.8(8) . . . . ?
N1 C14 N2 C15 -178.0(6) . . . . ?
N1 C8 C9 C10 -180.0(9) . . . . ?
C14 N1 C7 S1 69.2(8) . . . . ?
C14 N1 C8 C13 1.2(8) . . . . ?
C14 N1 C8 C9 -178.1(8) . . . . ?
C14 N2 C13 C12 177.1(9) . . . . ?
C14 N2 C13 C8 0.0(8) . . . . ?
C14 N2 C15 C16 84.6(9) . . . . ?
N2 C13 C8 N1 -0.7(8) . . . . ?
N2 C13 C8 C9 178.6(7) . . . . ?
C13 C12 C11 C10 0.1(19) . . . . ?
C13 N2 C15 C16 -94.0(9) . . . . ?
C13 C8 C9 C10 0.9(14) . . . . ?
C7 S1 C6 C1 96.3(6) . . . . ?
C7 S1 C6 C5 -79.4(7) . . . . ?
C7 N1 C14 S2 2.0(10) . . . . ?
C7 N1 C14 N2 -176.9(6) . . . . ?
C7 N1 C8 C13 176.6(6) . . . . ?
C7 N1 C8 C9 -2.6(13) . . . . ?
C16 C21 C20 C19 -1.7(13) . . . . ?
C8 N1 C14 S2 177.7(5) . . . . ?
C8 N1 C14 N2 -1.2(8) . . . . ?
C8 N1 C7 S1 -105.7(7) . . . . ?
C8 C9 C10 C11 -2.3(18) . . . . ?
C1 C6 C5 C4 -0.1(12) . . . . ?
C21 C16 C15 N2 66.7(9) . . . . ?
C21 C16 C17 C18 0.0(11) . . . . ?
C21 C20 C19 C18 2.0(13) . . . . ?
C15 N2 C13 C12 -4.1(14) . . . . ?
C15 N2 C13 C8 178.7(6) . . . . ?
C15 C16 C21 C20 179.3(7) . . . . ?
C15 C16 C17 C18 -178.6(7) . . . . ?
C2 C3 C4 C5 1.7(15) . . . . ?
C17 C16 C21 C20 0.7(11) . . . . ?
C17 C16 C15 N2 -114.7(8) . . . . ?
C17 C18 C19 C20 -1.2(13) . . . . ?
C5 C6 C1 C2 -0.5(12) . . . . ?
C26 C22 C23 Ir1 62.2(5) . . . . ?
C26 C22 C23 C24 0.8(8) . . . . ?
C26 C22 C23 C28 -173.3(7) . . . . ?
C26 C25 C24 Ir1 -63.0(5) . . . . ?
C26 C25 C24 C23 -1.8(8) . . . . ?
C26 C25 C24 C29 177.3(8) . . . . ?
C25 C24 C23 Ir1 -60.0(5) . . . . ?
C25 C24 C23 C22 0.6(8) . . . . ?
C25 C24 C23 C28 174.7(7) . . . . ?
C23 C22 C26 Ir1 -62.1(5) . . . . ?
C23 C22 C26 C25 -1.9(8) . . . . ?
C23 C22 C26 C31 173.7(7) . . . . ?
C31 C26 C25 Ir1 123.5(7) . . . . ?
C31 C26 C25 C24 -173.5(7) . . . . ?
C31 C26 C25 C30 -2.7(12) . . . . ?
C29 C24 C23 Ir1 120.9(8) . . . . ?
C29 C24 C23 C22 -178.5(8) . . . . ?
C29 C24 C23 C28 -4.5(13) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C19 C18 C17 C16 0.2(12) . . . . ?
C4 C3 C2 C1 -2.4(15) . . . . ?
C27 C22 C26 Ir1 126.6(7) . . . . ?
C27 C22 C26 C25 -173.2(7) . . . . ?
C27 C22 C26 C31 2.4(12) . . . . ?
C27 C22 C23 Ir1 -126.6(7) . . . . ?
C27 C22 C23 C24 172.0(7) . . . . ?
C27 C22 C23 C28 -2.1(12) . . . . ?
C30 C25 C24 Ir1 125.9(8) . . . . ?
C30 C25 C24 C23 -172.9(7) . . . . ?
C30 C25 C24 C29 6.2(13) . . . . ?
C11 C12 C13 N2 -178.4(10) . . . . ?
C11 C12 C13 C8 -1.6(14) . . . . ?

_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 -0.133 -0.035 0.058 9.5 0.0 ?
2 0.000 0.000 0.500 129.9 13.3 ?
3 0.133 0.035 0.942 9.5 0.0 ?
4 0.500 0.500 1.000 129.9 13.3 ?
5 0.367 0.535 0.558 9.5 0.0 ?
6 0.633 0.465 0.442 9.5 0.0 ?

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