# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_bww16001
_database_code_depnum_ccdc_archive 'CCDC 1522606'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 Ir N5 O, F6 P, C H2 Cl2'
_chemical_formula_sum            'C35 H33 Cl2 F6 Ir N5 O P'
_chemical_formula_weight         947.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7574(18)
_cell_length_b                   12.692(3)
_cell_length_c                   17.800(4)
_cell_angle_alpha                74.09(3)
_cell_angle_beta                 79.79(3)
_cell_angle_gamma                77.08(3)
_cell_volume                     1840.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6349
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      1.1988
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    3.883
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25093
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         1.199
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 358
	           Slice: -110.0000 - 69.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.8695
	          2theta: -20.1945
scan:
	Number of images: 338
	           Slice: -110.0000 - 59.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.8695
	          2theta: -20.1945
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.8695
	          2theta: -20.1945
scan:
	Number of images: 208
	           Slice: -42.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.8695
	          2theta: -20.1945
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_number_total             8405
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0286
_diffrn_orient_matrix_UB_12      0.1000
_diffrn_orient_matrix_UB_13      0.0559
_diffrn_orient_matrix_UB_21      0.0631
_diffrn_orient_matrix_UB_22      -0.0267
_diffrn_orient_matrix_UB_23      0.0475
_diffrn_orient_matrix_UB_31      0.0264
_diffrn_orient_matrix_UB_32      0.0249
_diffrn_orient_matrix_UB_33      -0.0464
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8024
_reflns_number_total             8400
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.327
_refine_diff_density_min         -2.573
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8400
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+7.1741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1588
_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
Cl1 \\sim C35 \\sim Cl2: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C35) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.85737(3) 0.09627(2) 0.26011(2) 0.02659(11) Uani 1 1 d . . . . .
O1 O 0.2051(6) 0.4229(5) 0.2212(3) 0.0400(13) Uani 1 1 d . . . . .
N1 N 0.8734(7) 0.1653(5) 0.3507(4) 0.0310(12) Uani 1 1 d . . . . .
N2 N 0.8521(8) 0.0132(5) 0.1755(4) 0.0349(13) Uani 1 1 d . . . . .
N3 N 0.9022(7) 0.2351(5) 0.1666(3) 0.0283(12) Uani 1 1 d . . . . .
N4 N 0.7689(6) 0.3133(5) 0.1461(3) 0.0277(12) Uani 1 1 d . . . . .
N5 N 0.6281(6) 0.2044(5) 0.2491(4) 0.0296(12) Uani 1 1 d . . . . .
C1 C 0.7886(8) -0.0234(6) 0.3520(4) 0.0333(15) Uani 1 1 d . . . . .
C2 C 0.7496(9) -0.1249(6) 0.3511(5) 0.0369(16) Uani 1 1 d . . . . .
H2 H 0.7618 -0.1463 0.3029 0.044 Uiso 1 1 calc R . . . .
C3 C 0.6933(11) -0.1932(8) 0.4207(6) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.6665 -0.2611 0.4193 0.061 Uiso 1 1 calc R . . . .
C4 C 0.6746(11) -0.1659(8) 0.4926(5) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.6341 -0.2142 0.5392 0.060 Uiso 1 1 calc R . . . .
C5 C 0.7150(11) -0.0688(8) 0.4962(5) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.7033 -0.0501 0.5453 0.059 Uiso 1 1 calc R . . . .
C6 C 0.7736(9) 0.0022(7) 0.4270(4) 0.0345(16) Uani 1 1 d . . . . .
C7 C 0.8259(9) 0.1052(7) 0.4246(4) 0.0375(17) Uani 1 1 d . . . . .
C8 C 0.8321(12) 0.1424(9) 0.4896(5) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.7956 0.1025 0.5407 0.064 Uiso 1 1 calc R . . . .
C9 C 0.8918(12) 0.2386(8) 0.4804(6) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.9012 0.2628 0.5251 0.064 Uiso 1 1 calc R . . . .
C10 C 0.9377(10) 0.2988(8) 0.4049(5) 0.0451(19) Uani 1 1 d . . . . .
H10 H 0.9772 0.3655 0.3966 0.054 Uiso 1 1 calc R . . . .
C11 C 0.9235(9) 0.2576(7) 0.3414(5) 0.0360(16) Uani 1 1 d . . . . .
H11 H 0.9517 0.2989 0.2894 0.043 Uiso 1 1 calc R . . . .
C12 C 1.1180(9) -0.0600(6) 0.2022(5) 0.0362(16) Uani 1 1 d . . . . .
C13 C 1.0787(8) 0.0056(6) 0.2571(4) 0.0271(13) Uani 1 1 d . . . . .
C14 C 1.1955(8) 0.0051(7) 0.3021(5) 0.0399(18) Uani 1 1 d . . . . .
H14 H 1.1741 0.0505 0.3385 0.048 Uiso 1 1 calc R . . . .
C15 C 1.3437(9) -0.0630(8) 0.2928(5) 0.045(2) Uani 1 1 d . . . . .
H15 H 1.4205 -0.0651 0.3251 0.055 Uiso 1 1 calc R . . . .
C16 C 1.3819(10) -0.1264(8) 0.2390(7) 0.058(3) Uani 1 1 d . . . . .
H16 H 1.4842 -0.1706 0.2331 0.070 Uiso 1 1 calc R . . . .
C17 C 1.2682(10) -0.1251(8) 0.1929(6) 0.050(2) Uani 1 1 d . . . . .
H17 H 1.2929 -0.1685 0.1551 0.060 Uiso 1 1 calc R . . . .
C18 C 0.9913(10) -0.0538(6) 0.1573(4) 0.0348(16) Uani 1 1 d . . . . .
C19 C 1.0011(12) -0.1084(7) 0.0988(5) 0.048(2) Uani 1 1 d . . . . .
H19 H 1.0978 -0.1541 0.0844 0.057 Uiso 1 1 calc R . . . .
C20 C 0.8713(14) -0.0969(8) 0.0609(6) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.8779 -0.1345 0.0207 0.065 Uiso 1 1 calc R . . . .
C21 C 0.7302(13) -0.0293(8) 0.0826(5) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.6385 -0.0215 0.0585 0.060 Uiso 1 1 calc R . . . .
C22 C 0.7270(10) 0.0245(7) 0.1382(5) 0.0392(17) Uani 1 1 d . . . . .
H22 H 0.6322 0.0726 0.1517 0.047 Uiso 1 1 calc R . . . .
C23 C 1.0190(8) 0.2674(6) 0.1125(4) 0.0280(13) Uani 1 1 d . . . . .
H23 H 1.1260 0.2302 0.1116 0.034 Uiso 1 1 calc R . . . .
C24 C 0.9630(9) 0.3630(6) 0.0575(5) 0.0359(16) Uani 1 1 d . . . . .
H24 H 1.0229 0.4020 0.0130 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8039(8) 0.3900(6) 0.0801(4) 0.0327(15) Uani 1 1 d . . . . .
H25 H 0.7322 0.4514 0.0540 0.039 Uiso 1 1 calc R . . . .
C26 C 0.6232(8) 0.2996(6) 0.1927(4) 0.0270(13) Uani 1 1 d . . . . .
C27 C 0.4878(8) 0.3793(6) 0.1802(4) 0.0315(14) Uani 1 1 d . . . . .
H27 H 0.4895 0.4471 0.1409 0.038 Uiso 1 1 calc R . . . .
C28 C 0.3477(8) 0.3557(7) 0.2280(4) 0.0349(16) Uani 1 1 d . . . . .
C29 C 0.3533(9) 0.2576(7) 0.2870(5) 0.0388(18) Uani 1 1 d . . . . .
H29 H 0.2609 0.2415 0.3214 0.047 Uiso 1 1 calc R . . . .
C30 C 0.4927(8) 0.1849(7) 0.2947(5) 0.0371(17) Uani 1 1 d . . . . .
H30 H 0.4945 0.1170 0.3342 0.045 Uiso 1 1 calc R . . . .
C31 C 0.1919(9) 0.5254(7) 0.1598(5) 0.0423(18) Uani 1 1 d . . . . .
H31A H 0.2341 0.5100 0.1077 0.051 Uiso 1 1 calc R . . . .
H31B H 0.2511 0.5773 0.1694 0.051 Uiso 1 1 calc R . . . .
C32 C 0.0175(9) 0.5743(7) 0.1630(5) 0.0421(18) Uani 1 1 d . . . . .
H32A H -0.0384 0.5192 0.1551 0.050 Uiso 1 1 calc R . . . .
H32B H 0.0019 0.6411 0.1186 0.050 Uiso 1 1 calc R . . . .
C33 C -0.0587(11) 0.6075(7) 0.2391(5) 0.0456(19) Uani 1 1 d . . . . .
H33A H -0.0114 0.6683 0.2450 0.055 Uiso 1 1 calc R . . . .
H33B H -0.0368 0.5430 0.2844 0.055 Uiso 1 1 calc R . . . .
C34 C -0.2385(11) 0.6466(9) 0.2399(6) 0.056(2) Uani 1 1 d . . . . .
H34A H -0.2607 0.7048 0.1920 0.084 Uiso 1 1 calc GR . . . .
H34B H -0.2817 0.6764 0.2862 0.084 Uiso 1 1 calc GR . . . .
H34C H -0.2874 0.5833 0.2421 0.084 Uiso 1 1 calc GR . . . .
P1 P 0.5321(2) 0.71788(17) 0.01636(13) 0.0369(4) Uani 1 1 d . . . . .
F1 F 0.3509(7) 0.7433(5) 0.0041(4) 0.0715(18) Uani 1 1 d . . . . .
F2 F 0.5106(8) 0.8347(5) 0.0355(4) 0.0668(17) Uani 1 1 d . . . . .
F3 F 0.5759(7) 0.7735(5) -0.0739(3) 0.0629(15) Uani 1 1 d . . . . .
F4 F 0.7134(6) 0.6932(7) 0.0297(3) 0.0697(18) Uani 1 1 d . . . . .
F5 F 0.5495(10) 0.5987(5) -0.0011(4) 0.082(2) Uani 1 1 d . . . . .
F6 F 0.4894(7) 0.6608(5) 0.1077(3) 0.0577(14) Uani 1 1 d . . . . .
Cl1 Cl 0.4638(13) 0.5605(9) 0.6046(7) 0.243(4) Uani 1 1 d . U . . .
Cl2 Cl 0.7933(15) 0.4858(10) 0.5794(8) 0.262(5) Uani 1 1 d . U . . .
C35 C 0.625(4) 0.448(3) 0.633(2) 0.216(14) Uani 1 1 d . U . . .
H35A H 0.6318 0.4340 0.6899 0.259 Uiso 1 1 calc R . . . .
H35B H 0.6083 0.3790 0.6225 0.259 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 N1 2.073(6) . ?
Ir1 N2 2.073(7) . ?
Ir1 N3 2.121(6) . ?
Ir1 N5 2.171(5) . ?
Ir1 C1 2.010(7) . ?
Ir1 C13 2.021(6) . ?
O1 C28 1.350(8) . ?
O1 C31 1.449(9) . ?
N1 C7 1.372(9) . ?
N1 C11 1.300(10) . ?
N2 C18 1.365(10) . ?
N2 C22 1.341(10) . ?
N3 N4 1.383(8) . ?
N3 C23 1.328(9) . ?
N4 C25 1.342(9) . ?
N4 C26 1.412(8) . ?
N5 C26 1.340(9) . ?
N5 C30 1.344(9) . ?
C1 C2 1.409(11) . ?
C1 C6 1.437(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(11) . ?
C6 C7 1.466(12) . ?
C7 C8 1.378(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(10) . ?
C12 C17 1.397(11) . ?
C12 C18 1.455(11) . ?
C13 C14 1.404(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.340(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.386(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.405(10) . ?
C28 C29 1.388(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(10) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.524(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.540(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
P1 F1 1.589(6) . ?
P1 F2 1.574(6) . ?
P1 F3 1.584(6) . ?
P1 F4 1.595(5) . ?
P1 F5 1.595(6) . ?
P1 F6 1.602(6) . ?
Cl1 C35 1.80(3) . ?
Cl2 C35 1.70(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
N1 Ir1 N3 96.6(2) . . ?
N1 Ir1 N5 87.0(2) . . ?
N2 Ir1 N1 174.6(2) . . ?
N2 Ir1 N3 87.6(2) . . ?
N2 Ir1 N5 97.3(3) . . ?
N3 Ir1 N5 75.6(2) . . ?
C1 Ir1 N1 81.1(3) . . ?
C1 Ir1 N2 95.1(3) . . ?
C1 Ir1 N3 172.8(2) . . ?
C1 Ir1 N5 97.4(3) . . ?
C1 Ir1 C13 89.1(3) . . ?
C13 Ir1 N1 96.1(3) . . ?
C13 Ir1 N2 79.9(3) . . ?
C13 Ir1 N3 97.9(2) . . ?
C13 Ir1 N5 173.1(2) . . ?
C28 O1 C31 118.9(6) . . ?
C7 N1 Ir1 114.5(5) . . ?
C11 N1 Ir1 124.9(5) . . ?
C11 N1 C7 120.6(7) . . ?
C18 N2 Ir1 114.5(5) . . ?
C22 N2 Ir1 124.8(6) . . ?
C22 N2 C18 120.6(7) . . ?
N4 N3 Ir1 114.5(4) . . ?
C23 N3 Ir1 139.6(5) . . ?
C23 N3 N4 105.3(5) . . ?
N3 N4 C26 118.4(5) . . ?
C25 N4 N3 110.8(5) . . ?
C25 N4 C26 130.7(6) . . ?
C26 N5 Ir1 116.6(4) . . ?
C26 N5 C30 117.8(6) . . ?
C30 N5 Ir1 125.6(5) . . ?
C2 C1 Ir1 128.4(6) . . ?
C2 C1 C6 117.5(7) . . ?
C6 C1 Ir1 114.1(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.3(9) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(9) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 114.9(6) . . ?
C5 C6 C1 121.0(8) . . ?
C5 C6 C7 124.1(8) . . ?
N1 C7 C6 115.2(7) . . ?
N1 C7 C8 119.8(8) . . ?
C8 C7 C6 125.0(7) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(9) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 121.2 . . ?
C9 C10 C11 117.7(8) . . ?
C11 C10 H10 121.2 . . ?
N1 C11 C10 122.7(8) . . ?
N1 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C13 C12 C18 114.6(6) . . ?
C17 C12 C13 121.2(8) . . ?
C17 C12 C18 124.1(8) . . ?
C12 C13 Ir1 115.3(5) . . ?
C12 C13 C14 118.0(7) . . ?
C14 C13 Ir1 126.7(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.3(8) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(8) . . ?
C17 C16 H16 120.6 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.1(9) . . ?
C16 C17 H17 120.0 . . ?
N2 C18 C12 115.6(7) . . ?
N2 C18 C19 118.6(8) . . ?
C19 C18 C12 125.9(8) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(9) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(9) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(9) . . ?
C22 C21 H21 120.7 . . ?
N2 C22 H22 118.7 . . ?
C21 C22 N2 122.7(9) . . ?
C21 C22 H22 118.7 . . ?
N3 C23 H23 124.7 . . ?
N3 C23 C24 110.6(6) . . ?
C24 C23 H23 124.7 . . ?
C23 C24 H24 126.8 . . ?
C25 C24 C23 106.5(6) . . ?
C25 C24 H24 126.8 . . ?
N4 C25 C24 106.9(6) . . ?
N4 C25 H25 126.6 . . ?
C24 C25 H25 126.6 . . ?
N5 C26 N4 114.6(6) . . ?
N5 C26 C27 123.7(6) . . ?
C27 C26 N4 121.8(6) . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.2(6) . . ?
C28 C27 H27 121.4 . . ?
O1 C28 C27 124.4(7) . . ?
O1 C28 C29 116.6(7) . . ?
C29 C28 C27 119.0(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(7) . . ?
C30 C29 H29 120.4 . . ?
N5 C30 C29 123.1(7) . . ?
N5 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
O1 C31 H31A 110.6 . . ?
O1 C31 H31B 110.6 . . ?
O1 C31 C32 105.6(6) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
C31 C32 C33 115.3(7) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.6(8) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F1 P1 F4 179.2(4) . . ?
F1 P1 F5 89.3(4) . . ?
F1 P1 F6 90.5(4) . . ?
F2 P1 F1 89.6(4) . . ?
F2 P1 F3 89.7(4) . . ?
F2 P1 F4 89.8(4) . . ?
F2 P1 F5 178.2(4) . . ?
F2 P1 F6 90.6(3) . . ?
F3 P1 F1 90.0(4) . . ?
F3 P1 F4 90.5(3) . . ?
F3 P1 F5 91.7(4) . . ?
F3 P1 F6 179.5(4) . . ?
F4 P1 F6 89.0(3) . . ?
F5 P1 F4 91.3(4) . . ?
F5 P1 F6 88.0(4) . . ?
Cl1 C35 H35A 110.2 . . ?
Cl1 C35 H35B 110.2 . . ?
Cl2 C35 Cl1 107.7(19) . . ?
Cl2 C35 H35A 110.2 . . ?
Cl2 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?

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 N1 C7 C6 0.6(8) . . . . ?
Ir1 N1 C7 C8 179.6(6) . . . . ?
Ir1 N1 C11 C10 -177.6(6) . . . . ?
Ir1 N2 C18 C12 2.5(8) . . . . ?
Ir1 N2 C18 C19 -176.9(6) . . . . ?
Ir1 N2 C22 C21 178.6(6) . . . . ?
Ir1 N3 N4 C25 -171.5(5) . . . . ?
Ir1 N3 N4 C26 6.2(8) . . . . ?
Ir1 N3 C23 C24 168.7(6) . . . . ?
Ir1 N5 C26 N4 2.5(8) . . . . ?
Ir1 N5 C26 C27 -177.3(6) . . . . ?
Ir1 N5 C30 C29 177.6(7) . . . . ?
Ir1 C1 C2 C3 -175.2(6) . . . . ?
Ir1 C1 C6 C5 175.1(6) . . . . ?
Ir1 C1 C6 C7 -5.9(8) . . . . ?
Ir1 C13 C14 C15 180.0(6) . . . . ?
O1 C28 C29 C30 177.6(8) . . . . ?
O1 C31 C32 C33 63.5(9) . . . . ?
N1 C7 C8 C9 -2.3(13) . . . . ?
N2 C18 C19 C20 -1.4(12) . . . . ?
N3 N4 C25 C24 -0.9(9) . . . . ?
N3 N4 C26 N5 -5.8(9) . . . . ?
N3 N4 C26 C27 174.1(6) . . . . ?
N3 C23 C24 C25 0.4(9) . . . . ?
N4 N3 C23 C24 -0.9(8) . . . . ?
N4 C26 C27 C28 177.7(7) . . . . ?
N5 C26 C27 C28 -2.4(11) . . . . ?
C1 C2 C3 C4 -0.5(13) . . . . ?
C1 C6 C7 N1 3.4(9) . . . . ?
C1 C6 C7 C8 -175.5(8) . . . . ?
C2 C1 C6 C5 -3.0(11) . . . . ?
C2 C1 C6 C7 176.1(6) . . . . ?
C2 C3 C4 C5 -1.0(14) . . . . ?
C3 C4 C5 C6 0.5(14) . . . . ?
C4 C5 C6 C1 1.5(12) . . . . ?
C4 C5 C6 C7 -177.5(8) . . . . ?
C5 C6 C7 N1 -177.5(7) . . . . ?
C5 C6 C7 C8 3.5(13) . . . . ?
C6 C1 C2 C3 2.5(11) . . . . ?
C6 C7 C8 C9 176.6(9) . . . . ?
C7 N1 C11 C10 2.5(11) . . . . ?
C7 C8 C9 C10 3.0(15) . . . . ?
C8 C9 C10 C11 -1.1(14) . . . . ?
C9 C10 C11 N1 -1.7(13) . . . . ?
C11 N1 C7 C6 -179.4(7) . . . . ?
C11 N1 C7 C8 -0.4(11) . . . . ?
C12 C13 C14 C15 -2.2(12) . . . . ?
C12 C18 C19 C20 179.2(8) . . . . ?
C13 C12 C17 C16 0.5(13) . . . . ?
C13 C12 C18 N2 -0.9(9) . . . . ?
C13 C12 C18 C19 178.5(7) . . . . ?
C13 C14 C15 C16 2.6(14) . . . . ?
C14 C15 C16 C17 -1.4(15) . . . . ?
C15 C16 C17 C12 -0.2(14) . . . . ?
C17 C12 C13 Ir1 178.7(6) . . . . ?
C17 C12 C13 C14 0.7(11) . . . . ?
C17 C12 C18 N2 179.2(7) . . . . ?
C17 C12 C18 C19 -1.4(12) . . . . ?
C18 N2 C22 C21 0.9(12) . . . . ?
C18 C12 C13 Ir1 -1.2(8) . . . . ?
C18 C12 C13 C14 -179.3(7) . . . . ?
C18 C12 C17 C16 -179.5(8) . . . . ?
C18 C19 C20 C21 0.1(13) . . . . ?
C19 C20 C21 C22 1.7(13) . . . . ?
C20 C21 C22 N2 -2.2(13) . . . . ?
C22 N2 C18 C12 -179.5(6) . . . . ?
C22 N2 C18 C19 1.0(10) . . . . ?
C23 N3 N4 C25 1.1(8) . . . . ?
C23 N3 N4 C26 178.8(6) . . . . ?
C23 C24 C25 N4 0.3(9) . . . . ?
C25 N4 C26 N5 171.4(7) . . . . ?
C25 N4 C26 C27 -8.8(12) . . . . ?
C26 N4 C25 C24 -178.2(7) . . . . ?
C26 N5 C30 C29 -1.2(13) . . . . ?
C26 C27 C28 O1 -177.4(7) . . . . ?
C26 C27 C28 C29 2.9(12) . . . . ?
C27 C28 C29 C30 -2.7(13) . . . . ?
C28 O1 C31 C32 174.5(7) . . . . ?
C28 C29 C30 N5 1.9(14) . . . . ?
C30 N5 C26 N4 -178.6(7) . . . . ?
C30 N5 C26 C27 1.5(11) . . . . ?
C31 O1 C28 C27 1.5(12) . . . . ?
C31 O1 C28 C29 -178.9(8) . . . . ?
C31 C32 C33 C34 -174.9(8) . . . . ?

_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_bww16002a
_database_code_depnum_ccdc_archive 'CCDC 1522607'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Ir N6, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C34 H32 Cl4 F6 Ir N6 P'
_chemical_formula_weight         1003.62
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.518(3)
_cell_length_b                   13.853(3)
_cell_length_c                   18.940(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.98(3)
_cell_angle_gamma                90
_cell_volume                     3794.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12250
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.4079
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26826
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         1.408
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8185
_reflns_number_total             8645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.527
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+21.2306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1805
_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. Restrained distances
 Cl3A-C34 = Cl3-C34 = Cl4A-C34 = Cl4-C34
 1.77 with sigma of 0.02
 Cl4A-C34A = Cl4-C34 = Cl3-C34 = Cl3A-C34A
 1.77 with sigma of 0.02
 Cl1A-C33A = Cl2A-C33A = Cl2-C33 = Cl1-C33
 1.77 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl3 \\sim C34 \\sim Cl3A \\sim Cl4A \\sim C34A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01
Cl2 \\sim C33 \\sim Cl1 \\sim Cl2A \\sim C33A \\sim Cl1A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01
Cl4 \\sim Cl3 \\sim F5 \\sim F2 \\sim F3 \\sim F1 \\sim Cl2 \\sim C33 \\sim C34
\\sim Cl1 \\sim Cl3A \\sim Cl4A \\sim F1A \\sim F5A \\sim F3A \\sim F2A: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
N6 \\sim C32 \\sim N6A \\sim C32A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C31A \\sim C31: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(Cl4) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl2A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F5A) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(Cl3)
\\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl2) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N6A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(Cl4)=Sof(Cl3)=Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(1)
 Sof(F1A)=Sof(F5A)=Sof(F3A)=Sof(F2A)=1-FVAR(2)
 Sof(F5)=Sof(F2)=Sof(F3)=Sof(F1)=FVAR(2)
 Sof(N6A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=1-FVAR(3)
 Sof(N6)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(3)
 Sof(Cl2A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(Cl1A)=1-FVAR(4)
 Sof(Cl2)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(Cl1)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C34A(H34C,H34D), C33A(H33C,H33D)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C30(H30), C22(H22), C12(H12), C11(H11), C13(H13), C20(H20), C19(H19),
 C4(H4), C29(H29), C8(H8), C15(H15), C10(H10), C27(H27), C23(H23), C14(H14),
 C24(H24), C21(H21), C25(H25), C1(H1), C3(H3), C2(H2)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C31A(H31D,
 H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.91057(2) 0.51129(2) 0.17020(2) 0.02386(12) Uani 1 1 d . . . . .
N2 N 1.0304(4) 0.4392(4) 0.1561(3) 0.0250(12) Uani 1 1 d . . . . .
N1 N 0.7980(4) 0.5953(5) 0.1860(3) 0.0279(13) Uani 1 1 d . . . . .
C7 C 0.9467(5) 0.6326(5) 0.1205(3) 0.0242(13) Uani 1 1 d . . . . .
C6 C 0.8812(5) 0.7085(6) 0.1205(4) 0.0286(15) Uani 1 1 d . . . . .
C9 C 1.0445(5) 0.7418(6) 0.0579(4) 0.0324(17) Uani 1 1 d . . . . .
H9 H 1.1003 0.7530 0.0365 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7977(5) 0.6852(6) 0.1558(4) 0.0301(16) Uani 1 1 d . . . . .
C18 C 0.9888(5) 0.5547(6) 0.2584(4) 0.0272(15) Uani 1 1 d . . . . .
N3 N 0.8246(4) 0.4424(4) 0.0848(3) 0.0244(12) Uani 1 1 d . . . . .
C30 C 0.8007(5) 0.4780(6) 0.0187(4) 0.0296(16) Uani 1 1 d . . . . .
H30 H 0.8264 0.5383 0.0066 0.035 Uiso 1 1 calc R . . . .
C17 C 1.0756(5) 0.5121(4) 0.2672(4) 0.0241(14) Uani 1 1 d . . . . .
N5 N 0.8042(5) 0.3284(5) 0.1711(3) 0.0291(13) Uani 1 1 d . . . . .
C22 C 1.1351(6) 0.5258(6) 0.3284(4) 0.0341(17) Uani 1 1 d . . . . .
H22 H 1.1936 0.4947 0.3335 0.041 Uiso 1 1 calc R . . . .
C12 C 1.0446(5) 0.3830(6) 0.1005(4) 0.0309(16) Uani 1 1 d . . . . .
H12 H 0.9959 0.3769 0.0639 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8979(6) 0.7981(6) 0.0909(4) 0.0335(17) Uani 1 1 d . . . . .
H11 H 0.8534 0.8483 0.0922 0.040 Uiso 1 1 calc R . . . .
C16 C 1.1004(5) 0.4488(6) 0.2091(4) 0.0274(14) Uani 1 1 d . . . . .
C13 C 1.1255(6) 0.3337(6) 0.0934(4) 0.0326(16) Uani 1 1 d . . . . .
H13 H 1.1319 0.2933 0.0536 0.039 Uiso 1 1 calc R . . . .
C20 C 1.0225(6) 0.6301(6) 0.3732(4) 0.0365(18) Uani 1 1 d . . . . .
H20 H 1.0037 0.6714 0.4094 0.044 Uiso 1 1 calc R . . . .
C19 C 0.9634(6) 0.6156(6) 0.3121(4) 0.0314(16) Uani 1 1 d . . . . .
H19 H 0.9053 0.6476 0.3069 0.038 Uiso 1 1 calc R . . . .
N4 N 0.8613(4) 0.3837(5) 0.2152(3) 0.0282(13) Uani 1 1 d . . . . .
C4 C 0.7233(6) 0.7473(7) 0.1599(5) 0.0397(19) Uani 1 1 d . . . . .
H4 H 0.7232 0.8087 0.1376 0.048 Uiso 1 1 calc R . . . .
C29 C 0.7429(5) 0.4334(6) -0.0310(4) 0.0303(16) Uani 1 1 d . . . . .
H29 H 0.7298 0.4620 -0.0764 0.036 Uiso 1 1 calc R . . . .
C8 C 1.0276(5) 0.6504(5) 0.0885(4) 0.0261(14) Uani 1 1 d . . . . .
H8 H 1.0724 0.6007 0.0870 0.031 Uiso 1 1 calc R . . . .
C15 C 1.1848(6) 0.4010(6) 0.2048(4) 0.0367(18) Uani 1 1 d . . . . .
H15 H 1.2332 0.4071 0.2416 0.044 Uiso 1 1 calc R . . . .
N6 N 0.6525(18) 0.289(2) -0.0667(15) 0.043(4) Uani 0.58(3) 1 d . U P A 1
C26 C 0.7821(4) 0.3585(5) 0.0997(3) 0.0223(13) Uani 1 1 d . . . . .
C10 C 0.9795(6) 0.8141(6) 0.0596(4) 0.0342(17) Uani 1 1 d . . . . .
H10 H 0.9906 0.8752 0.0392 0.041 Uiso 1 1 calc R . . . .
C27 C 0.7231(5) 0.3076(5) 0.0540(4) 0.0307(16) Uani 1 1 d . . . . .
H27 H 0.6966 0.2488 0.0683 0.037 Uiso 1 1 calc R . . . .
C23 C 0.8735(6) 0.3359(6) 0.2759(4) 0.0352(17) Uani 1 1 d . . . . .
H23 H 0.9114 0.3573 0.3163 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7021(5) 0.3440(6) -0.0153(4) 0.0324(16) Uani 1 1 d . . . . .
C14 C 1.1962(6) 0.3443(6) 0.1452(5) 0.0361(18) Uani 1 1 d . . . . .
H14 H 1.2536 0.3130 0.1406 0.043 Uiso 1 1 calc R . . . .
C24 C 0.8227(6) 0.2488(7) 0.2724(4) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.8193 0.2018 0.3086 0.048 Uiso 1 1 calc R . . . .
C21 C 1.1075(6) 0.5857(6) 0.3821(4) 0.0355(17) Uani 1 1 d . . . . .
H21 H 1.1470 0.5956 0.4242 0.043 Uiso 1 1 calc R . . . .
C25 C 0.7790(6) 0.2471(6) 0.2048(4) 0.0380(18) Uani 1 1 d . . . . .
H25 H 0.7387 0.1980 0.1852 0.046 Uiso 1 1 calc R . . . .
Cl4 Cl 0.6806(4) -0.1872(4) -0.0281(3) 0.0851(18) Uani 0.721(7) 1 d D U P B 1
Cl3 Cl 0.7946(4) -0.0350(6) -0.0713(3) 0.102(2) Uani 0.721(7) 1 d D U P B 1
P1 P 0.57132(16) 0.03333(18) 0.14477(13) 0.0375(5) Uani 1 1 d . . . . .
F6 F 0.6540(4) 0.0885(5) 0.1119(3) 0.0604(16) Uani 1 1 d . . . . .
F4 F 0.4856(6) -0.0166(6) 0.1766(5) 0.081(2) Uani 1 1 d . . . . .
F5 F 0.5262(10) 0.0094(11) 0.0684(8) 0.066(3) Uani 0.558(8) 1 d . U P C 1
F2 F 0.6224(11) 0.0553(12) 0.2204(6) 0.077(3) Uani 0.558(8) 1 d . U P C 1
F3 F 0.6303(10) -0.0614(10) 0.1465(9) 0.079(3) Uani 0.558(8) 1 d . U P C 1
F1 F 0.5128(10) 0.1277(11) 0.1448(9) 0.084(3) Uani 0.558(8) 1 d . U P C 1
C1 C 0.7265(6) 0.5694(7) 0.2210(4) 0.0373(18) Uani 1 1 d . . . . .
H1 H 0.7273 0.5073 0.2423 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6494(6) 0.7195(8) 0.1966(5) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.5986 0.7619 0.2004 0.062 Uiso 1 1 calc R . . . .
Cl2 Cl 0.5270(17) 0.5869(18) -0.0765(11) 0.169(5) Uani 0.418(8) 1 d D U P D 1
C31 C 0.620(2) 0.327(2) -0.1351(16) 0.042(5) Uani 0.58(3) 1 d . U P A 1
H31A H 0.5527 0.3298 -0.1392 0.063 Uiso 0.58(3) 1 calc GR . P A 1
H31B H 0.6408 0.2839 -0.1720 0.063 Uiso 0.58(3) 1 calc GR . P A 1
H31C H 0.6458 0.3913 -0.1408 0.063 Uiso 0.58(3) 1 calc GR . P A 1
C33 C 0.499(3) 0.687(2) -0.1315(19) 0.149(7) Uani 0.418(8) 1 d D U P D 1
H33A H 0.5565 0.7142 -0.1481 0.179 Uiso 0.418(8) 1 calc R . P D 1
H33B H 0.4702 0.7376 -0.1037 0.179 Uiso 0.418(8) 1 calc R . P D 1
C2 C 0.6507(6) 0.6287(8) 0.2279(5) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.6008 0.6076 0.2534 0.061 Uiso 1 1 calc R . . . .
C32 C 0.6158(16) 0.1975(14) -0.0504(10) 0.045(3) Uani 0.58(3) 1 d . U P A 1
H32A H 0.6665 0.1516 -0.0401 0.068 Uiso 0.58(3) 1 calc GR . P A 1
H32B H 0.5752 0.1743 -0.0909 0.068 Uiso 0.58(3) 1 calc GR . P A 1
H32C H 0.5802 0.2033 -0.0089 0.068 Uiso 0.58(3) 1 calc GR . P A 1
C34 C 0.6892(16) -0.0501(9) -0.039(2) 0.097(4) Uani 0.721(7) 1 d D U P B 1
H34A H 0.6387 -0.0251 -0.0721 0.116 Uiso 0.721(7) 1 calc R . P B 1
H34B H 0.6871 -0.0170 0.0077 0.116 Uiso 0.721(7) 1 calc R . P B 1
Cl1 Cl 0.4210(6) 0.6550(7) -0.2070(5) 0.080(3) Uani 0.418(8) 1 d D U P D 1
Cl3A Cl 0.7734(10) 0.0496(14) -0.0788(8) 0.100(4) Uani 0.279(7) 1 d D U P B 2
Cl4A Cl 0.7347(11) -0.1433(12) -0.0603(8) 0.097(3) Uani 0.279(7) 1 d D U P B 2
F1A F 0.5581(14) 0.1305(14) 0.1890(10) 0.083(4) Uani 0.442(8) 1 d . U P C 2
F5A F 0.5082(11) 0.0705(15) 0.0772(10) 0.073(3) Uani 0.442(8) 1 d . U P C 2
F3A F 0.5871(13) -0.0634(13) 0.1008(10) 0.075(3) Uani 0.442(8) 1 d . U P C 2
F2A F 0.6341(13) -0.0147(14) 0.2067(11) 0.074(4) Uani 0.442(8) 1 d . U P C 2
C34A C 0.700(6) -0.0276(16) -0.036(5) 0.101(5) Uani 0.279(7) 1 d D U P B 2
H34C H 0.6347 -0.0157 -0.0527 0.121 Uiso 0.279(7) 1 calc R . P B 2
H34D H 0.7087 -0.0189 0.0158 0.121 Uiso 0.279(7) 1 calc R . P B 2
N6A N 0.637(2) 0.304(3) -0.060(2) 0.042(4) Uani 0.42(3) 1 d . U P A 2
C32A C 0.579(2) 0.224(2) -0.0383(14) 0.045(4) Uani 0.42(3) 1 d . U P A 2
H32D H 0.6174 0.1681 -0.0245 0.068 Uiso 0.42(3) 1 calc GR . P A 2
H32E H 0.5341 0.2062 -0.0781 0.068 Uiso 0.42(3) 1 calc GR . P A 2
H32F H 0.5451 0.2445 0.0019 0.068 Uiso 0.42(3) 1 calc GR . P A 2
Cl2A Cl 0.5692(11) 0.6222(11) -0.0138(8) 0.194(5) Uani 0.582(8) 1 d D U P D 2
C33A C 0.501(4) 0.564(4) -0.0836(11) 0.167(7) Uani 0.582(8) 1 d D U P D 2
H33C H 0.5135 0.4932 -0.0822 0.201 Uiso 0.582(8) 1 calc R . P D 2
H33D H 0.4346 0.5738 -0.0783 0.201 Uiso 0.582(8) 1 calc R . P D 2
Cl1A Cl 0.5306(8) 0.6128(8) -0.1651(6) 0.142(4) Uani 0.582(8) 1 d D U P D 2
C31A C 0.609(3) 0.347(3) -0.129(2) 0.042(5) Uani 0.42(3) 1 d . U P A 2
H31D H 0.5912 0.4146 -0.1219 0.063 Uiso 0.42(3) 1 calc GR . P A 2
H31E H 0.5561 0.3117 -0.1515 0.063 Uiso 0.42(3) 1 calc GR . P A 2
H31F H 0.6605 0.3445 -0.1586 0.063 Uiso 0.42(3) 1 calc GR . P A 2


_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 N2 2.044(6) . ?
Ir1 N1 2.050(6) . ?
Ir1 C7 2.018(7) . ?
Ir1 C18 2.028(7) . ?
Ir1 N3 2.175(6) . ?
Ir1 N4 2.114(6) . ?
N2 C12 1.339(9) . ?
N2 C16 1.373(9) . ?
N1 C5 1.369(10) . ?
N1 C1 1.328(9) . ?
C7 C6 1.418(10) . ?
C7 C8 1.389(10) . ?
C6 C5 1.472(10) . ?
C6 C11 1.391(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.422(11) . ?
C9 C10 1.378(12) . ?
C5 C4 1.388(11) . ?
C18 C17 1.389(11) . ?
C18 C19 1.396(10) . ?
N3 C30 1.364(9) . ?
N3 C26 1.357(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.354(11) . ?
C17 C22 1.397(11) . ?
C17 C16 1.476(10) . ?
N5 N4 1.361(9) . ?
N5 C26 1.426(9) . ?
N5 C25 1.359(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.398(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(11) . ?
C16 C15 1.400(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.394(11) . ?
C20 C21 1.377(12) . ?
C19 H19 0.9500 . ?
N4 C23 1.326(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.416(11) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.397(11) . ?
N6 C28 1.39(3) . ?
N6 C31 1.43(4) . ?
N6 C32 1.42(3) . ?
C26 C27 1.361(10) . ?
C10 H10 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.414(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.413(12) . ?
C28 N6A 1.33(4) . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.380(11) . ?
C21 H21 0.9500 . ?
C25 H25 0.9500 . ?
Cl4 C34 1.916(12) . ?
Cl3 C34 1.712(12) . ?
P1 F6 1.593(6) . ?
P1 F4 1.587(8) . ?
P1 F5 1.571(14) . ?
P1 F2 1.585(12) . ?
P1 F3 1.566(13) . ?
P1 F1 1.559(14) . ?
P1 F1A 1.605(18) . ?
P1 F5A 1.593(17) . ?
P1 F3A 1.605(17) . ?
P1 F2A 1.569(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(15) . ?
Cl2 C33 1.76(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 Cl1 1.802(19) . ?
C2 H2 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Cl3A C34A 1.75(2) . ?
Cl4A C34A 1.75(2) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
N6A C32A 1.47(4) . ?
N6A C31A 1.46(6) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
Cl2A C33A 1.78(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A Cl1A 1.78(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N1 174.5(2) . . ?
N2 Ir1 N3 97.4(2) . . ?
N2 Ir1 N4 88.1(2) . . ?
N1 Ir1 N3 86.8(2) . . ?
N1 Ir1 N4 96.5(3) . . ?
C7 Ir1 N2 95.0(3) . . ?
C7 Ir1 N1 80.7(3) . . ?
C7 Ir1 C18 89.3(3) . . ?
C7 Ir1 N3 100.0(2) . . ?
C7 Ir1 N4 174.5(2) . . ?
C18 Ir1 N2 80.2(3) . . ?
C18 Ir1 N1 96.2(3) . . ?
C18 Ir1 N3 170.6(3) . . ?
C18 Ir1 N4 95.8(3) . . ?
N4 Ir1 N3 75.0(2) . . ?
C12 N2 Ir1 125.3(5) . . ?
C12 N2 C16 118.5(7) . . ?
C16 N2 Ir1 116.2(5) . . ?
C5 N1 Ir1 115.4(5) . . ?
C1 N1 Ir1 125.9(6) . . ?
C1 N1 C5 118.7(7) . . ?
C6 C7 Ir1 114.6(5) . . ?
C8 C7 Ir1 128.0(5) . . ?
C8 C7 C6 117.4(7) . . ?
C7 C6 C5 114.6(7) . . ?
C11 C6 C7 121.5(7) . . ?
C11 C6 C5 123.9(7) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.6(7) . . ?
N1 C5 C6 114.6(7) . . ?
N1 C5 C4 121.0(7) . . ?
C4 C5 C6 124.4(8) . . ?
C17 C18 Ir1 114.2(5) . . ?
C17 C18 C19 117.6(7) . . ?
C19 C18 Ir1 128.0(6) . . ?
C30 N3 Ir1 127.5(5) . . ?
C26 N3 Ir1 117.6(4) . . ?
C26 N3 C30 114.6(6) . . ?
N3 C30 H30 117.7 . . ?
C29 C30 N3 124.5(7) . . ?
C29 C30 H30 117.7 . . ?
C18 C17 C22 122.1(7) . . ?
C18 C17 C16 116.2(7) . . ?
C22 C17 C16 121.7(7) . . ?
N4 N5 C26 119.5(6) . . ?
C25 N5 N4 110.7(6) . . ?
C25 N5 C26 129.7(7) . . ?
C17 C22 H22 120.4 . . ?
C17 C22 C21 119.3(8) . . ?
C21 C22 H22 120.4 . . ?
N2 C12 H12 118.1 . . ?
N2 C12 C13 123.8(7) . . ?
C13 C12 H12 118.1 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.9(7) . . ?
C10 C11 H11 120.1 . . ?
N2 C16 C17 112.9(6) . . ?
N2 C16 C15 120.5(7) . . ?
C15 C16 C17 126.6(7) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(7) . . ?
C14 C13 H13 120.9 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.2(7) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 H19 119.7 . . ?
N5 N4 Ir1 115.7(4) . . ?
C23 N4 Ir1 138.0(6) . . ?
C23 N4 N5 106.2(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 H4 120.1 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.9(7) . . ?
C28 C29 H29 120.1 . . ?
C7 C8 C9 121.2(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.6(7) . . ?
C14 C15 H15 120.7 . . ?
C28 N6 C31 123(2) . . ?
C28 N6 C32 121(2) . . ?
C32 N6 C31 115(2) . . ?
N3 C26 N5 112.2(6) . . ?
N3 C26 C27 125.8(6) . . ?
C27 C26 N5 122.0(6) . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(7) . . ?
C28 C27 H27 120.7 . . ?
N4 C23 H23 124.6 . . ?
N4 C23 C24 110.8(7) . . ?
C24 C23 H23 124.6 . . ?
N6 C28 C29 122.1(14) . . ?
N6 C28 C27 121.0(14) . . ?
C27 C28 C29 116.5(7) . . ?
N6A C28 C29 121.4(19) . . ?
N6A C28 C27 121.3(19) . . ?
C13 C14 C15 120.4(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C23 C24 H24 127.6 . . ?
C25 C24 C23 104.8(7) . . ?
C25 C24 H24 127.6 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.1(8) . . ?
C20 C21 H21 120.4 . . ?
N5 C25 C24 107.4(7) . . ?
N5 C25 H25 126.3 . . ?
C24 C25 H25 126.3 . . ?
F6 P1 F1A 86.0(7) . . ?
F6 P1 F3A 92.9(7) . . ?
F4 P1 F6 176.9(4) . . ?
F4 P1 F1A 91.9(8) . . ?
F4 P1 F5A 91.8(7) . . ?
F4 P1 F3A 89.2(7) . . ?
F5 P1 F6 90.6(6) . . ?
F5 P1 F4 88.9(6) . . ?
F5 P1 F2 176.7(8) . . ?
F2 P1 F6 87.2(6) . . ?
F2 P1 F4 93.4(6) . . ?
F3 P1 F6 88.9(6) . . ?
F3 P1 F4 94.1(7) . . ?
F3 P1 F5 91.5(8) . . ?
F3 P1 F2 86.0(9) . . ?
F1 P1 F6 91.5(6) . . ?
F1 P1 F4 85.4(6) . . ?
F1 P1 F5 89.7(8) . . ?
F1 P1 F2 92.9(9) . . ?
F1 P1 F3 178.8(9) . . ?
F5A P1 F6 86.1(7) . . ?
F5A P1 F1A 93.5(11) . . ?
F5A P1 F3A 87.2(10) . . ?
F3A P1 F1A 178.6(10) . . ?
F2A P1 F6 95.0(8) . . ?
F2A P1 F4 87.4(8) . . ?
F2A P1 F1A 93.1(11) . . ?
F2A P1 F5A 173.4(11) . . ?
F2A P1 F3A 86.2(10) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(9) . . ?
C2 C1 H1 118.4 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(8) . . ?
C2 C3 H3 120.5 . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl2 C33 H33A 109.3 . . ?
Cl2 C33 H33B 109.3 . . ?
Cl2 C33 Cl1 111.8(18) . . ?
H33A C33 H33B 107.9 . . ?
Cl1 C33 H33A 109.3 . . ?
Cl1 C33 H33B 109.3 . . ?
C1 C2 C3 118.4(8) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl4 C34 H34A 111.1 . . ?
Cl4 C34 H34B 111.1 . . ?
Cl3 C34 Cl4 103.1(7) . . ?
Cl3 C34 H34A 111.1 . . ?
Cl3 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
Cl3A C34A Cl4A 104.0(16) . . ?
Cl3A C34A H34C 111.0 . . ?
Cl3A C34A H34D 111.0 . . ?
Cl4A C34A H34C 111.0 . . ?
Cl4A C34A H34D 111.0 . . ?
H34C C34A H34D 109.0 . . ?
C28 N6A C32A 122(3) . . ?
C28 N6A C31A 121(3) . . ?
C31A N6A C32A 116(3) . . ?
N6A C32A H32D 109.5 . . ?
N6A C32A H32E 109.5 . . ?
N6A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Cl2A C33A H33C 110.1 . . ?
Cl2A C33A H33D 110.1 . . ?
H33C C33A H33D 108.4 . . ?
Cl1A C33A Cl2A 108.1(16) . . ?
Cl1A C33A H33C 110.1 . . ?
Cl1A C33A H33D 110.1 . . ?
N6A C31A H31D 109.5 . . ?
N6A C31A H31E 109.5 . . ?
N6A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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 N2 C12 C13 -178.4(6) . . . . ?
Ir1 N2 C16 C17 -0.9(8) . . . . ?
Ir1 N2 C16 C15 179.1(6) . . . . ?
Ir1 N1 C5 C6 -3.4(8) . . . . ?
Ir1 N1 C5 C4 177.0(6) . . . . ?
Ir1 N1 C1 C2 -177.8(7) . . . . ?
Ir1 C7 C6 C5 -0.9(8) . . . . ?
Ir1 C7 C6 C11 177.3(6) . . . . ?
Ir1 C7 C8 C9 -177.4(5) . . . . ?
Ir1 C18 C17 C22 -173.3(6) . . . . ?
Ir1 C18 C17 C16 4.8(8) . . . . ?
Ir1 C18 C19 C20 173.0(6) . . . . ?
Ir1 N3 C30 C29 -176.5(6) . . . . ?
Ir1 N3 C26 N5 -1.4(8) . . . . ?
Ir1 N3 C26 C27 177.2(6) . . . . ?
Ir1 N4 C23 C24 -176.6(6) . . . . ?
N2 C12 C13 C14 -1.6(12) . . . . ?
N2 C16 C15 C14 0.4(12) . . . . ?
N1 C5 C4 C3 1.8(12) . . . . ?
N1 C1 C2 C3 0.1(15) . . . . ?
C7 C6 C5 N1 2.8(9) . . . . ?
C7 C6 C5 C4 -177.7(7) . . . . ?
C7 C6 C11 C10 1.0(11) . . . . ?
C6 C7 C8 C9 0.9(10) . . . . ?
C6 C5 C4 C3 -177.7(8) . . . . ?
C6 C11 C10 C9 -0.3(11) . . . . ?
C5 N1 C1 C2 0.7(12) . . . . ?
C5 C6 C11 C10 178.9(7) . . . . ?
C5 C4 C3 C2 -1.0(14) . . . . ?
C18 C17 C22 C21 -1.3(12) . . . . ?
C18 C17 C16 N2 -2.6(9) . . . . ?
C18 C17 C16 C15 177.4(8) . . . . ?
N3 C30 C29 C28 0.7(13) . . . . ?
N3 C26 C27 C28 -0.7(12) . . . . ?
C30 N3 C26 N5 -175.6(6) . . . . ?
C30 N3 C26 C27 2.9(11) . . . . ?
C30 C29 C28 N6 -171.3(14) . . . . ?
C30 C29 C28 C27 1.7(12) . . . . ?
C30 C29 C28 N6A 172.2(19) . . . . ?
C17 C18 C19 C20 -2.0(11) . . . . ?
C17 C22 C21 C20 -0.2(12) . . . . ?
C17 C16 C15 C14 -179.5(8) . . . . ?
N5 N4 C23 C24 -1.1(10) . . . . ?
N5 C26 C27 C28 177.7(7) . . . . ?
C22 C17 C16 N2 175.6(7) . . . . ?
C22 C17 C16 C15 -4.5(12) . . . . ?
C12 N2 C16 C17 -179.7(6) . . . . ?
C12 N2 C16 C15 0.4(11) . . . . ?
C12 C13 C14 C15 2.4(12) . . . . ?
C11 C6 C5 N1 -175.2(7) . . . . ?
C11 C6 C5 C4 4.3(12) . . . . ?
C16 N2 C12 C13 0.2(11) . . . . ?
C16 C17 C22 C21 -179.3(7) . . . . ?
C16 C15 C14 C13 -1.8(13) . . . . ?
C19 C18 C17 C22 2.4(11) . . . . ?
C19 C18 C17 C16 -179.5(7) . . . . ?
C19 C20 C21 C22 0.6(13) . . . . ?
N4 N5 C26 N3 0.8(9) . . . . ?
N4 N5 C26 C27 -177.8(7) . . . . ?
N4 N5 C25 C24 -1.3(10) . . . . ?
N4 C23 C24 C25 0.3(11) . . . . ?
C4 C3 C2 C1 0.1(15) . . . . ?
C29 C28 N6A C32A -165(2) . . . . ?
C29 C28 N6A C31A 4(4) . . . . ?
C8 C7 C6 C5 -179.4(6) . . . . ?
C8 C7 C6 C11 -1.3(10) . . . . ?
C8 C9 C10 C11 0.0(11) . . . . ?
C26 N3 C30 C29 -2.9(11) . . . . ?
C26 N5 N4 Ir1 0.2(8) . . . . ?
C26 N5 N4 C23 -176.5(7) . . . . ?
C26 N5 C25 C24 176.4(8) . . . . ?
C26 C27 C28 C29 -1.7(11) . . . . ?
C26 C27 C28 N6 171.4(14) . . . . ?
C26 C27 C28 N6A -172.3(18) . . . . ?
C10 C9 C8 C7 -0.3(11) . . . . ?
C27 C28 N6A C32A 5(4) . . . . ?
C27 C28 N6A C31A 174(2) . . . . ?
C23 C24 C25 N5 0.5(10) . . . . ?
C21 C20 C19 C18 0.6(13) . . . . ?
C25 N5 N4 Ir1 178.2(6) . . . . ?
C25 N5 N4 C23 1.5(9) . . . . ?
C25 N5 C26 N3 -176.7(8) . . . . ?
C25 N5 C26 C27 4.7(12) . . . . ?
C1 N1 C5 C6 177.9(7) . . . . ?
C1 N1 C5 C4 -1.6(11) . . . . ?
C31 N6 C28 C29 -15(3) . . . . ?
C31 N6 C28 C27 172.8(18) . . . . ?
C32 N6 C28 C29 177.0(15) . . . . ?
C32 N6 C28 C27 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
