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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_mw173
_database_code_depnum_ccdc_archive 'CCDC 1035504'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.13 H31.25 B Cl3.63 F4 Ir N7 O S2'
_chemical_formula_weight         1111.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   32.990(8)
_cell_length_b                   16.515(4)
_cell_length_c                   15.788(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.572(5)
_cell_angle_gamma                90.00
_cell_volume                     8482(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    90.0(1)
_cell_measurement_reflns_used    5969
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.74

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4373
_exptl_absorpt_coefficient_mu    3.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32336
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         23.28
_reflns_number_total             6102
_reflns_number_gt                4047
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+41.9243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6102
_refine_ls_number_parameters     621
_refine_ls_number_restraints     922
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5297(4) 0.2304(8) 0.6394(7) 0.070(3) Uani 1 1 d U . .
H1 H 0.5400 0.2838 0.6505 0.084 Uiso 1 1 calc R . .
C2 C 0.4894(4) 0.2130(10) 0.6049(9) 0.088(4) Uani 1 1 d U . .
H2 H 0.4677 0.2506 0.5887 0.106 Uiso 1 1 calc R . .
C3 C 0.4872(4) 0.1295(10) 0.5989(8) 0.087(4) Uani 1 1 d U . .
H3 H 0.4634 0.0989 0.5766 0.104 Uiso 1 1 calc R . .
C4 C 0.5417(4) 0.0193(8) 0.6427(7) 0.066(3) Uani 1 1 d U . .
C5 C 0.5174(4) -0.0498(9) 0.6299(9) 0.086(4) Uani 1 1 d U . .
H5 H 0.4885 -0.0469 0.6114 0.103 Uiso 1 1 calc R . .
C6 C 0.5377(5) -0.1231(9) 0.6455(8) 0.086(4) Uani 1 1 d U . .
H6 H 0.5222 -0.1718 0.6393 0.103 Uiso 1 1 calc R . .
C7 C 0.5793(5) -0.1274(7) 0.6696(6) 0.069(3) Uani 1 1 d U . .
H7 H 0.5923 -0.1785 0.6801 0.082 Uiso 1 1 calc R . .
C8 C 0.6028(4) -0.0564(6) 0.6789(6) 0.053(3) Uani 1 1 d U . .
H8 H 0.6318 -0.0601 0.6947 0.064 Uiso 1 1 calc R . .
C9 C 0.5846(4) 0.0194(7) 0.6656(6) 0.052(3) Uani 1 1 d U . .
C10 C 0.6150(3) 0.1321(6) 0.5539(6) 0.045(2) Uani 1 1 d U . .
C11 C 0.5875(4) 0.1571(6) 0.4822(6) 0.062(3) Uani 1 1 d U . .
H11 H 0.5606 0.1728 0.4891 0.075 Uiso 1 1 calc R . .
C12 C 0.5985(4) 0.1598(7) 0.3999(7) 0.068(3) Uani 1 1 d U . .
H12 H 0.5793 0.1782 0.3521 0.081 Uiso 1 1 calc R . .
C13 C 0.6368(4) 0.1358(8) 0.3894(7) 0.071(3) Uani 1 1 d U . .
H13 H 0.6438 0.1370 0.3335 0.085 Uiso 1 1 calc R . .
C14 C 0.6658(4) 0.1096(8) 0.4574(8) 0.075(3) Uani 1 1 d U . .
H14 H 0.6926 0.0938 0.4496 0.090 Uiso 1 1 calc R . .
C15 C 0.6538(4) 0.1077(7) 0.5371(6) 0.060(3) Uani 1 1 d U . .
C16 C 0.7210(4) 0.0500(10) 0.6249(9) 0.095(5) Uani 1 1 d U . .
H16 H 0.7375 0.0401 0.5822 0.114 Uiso 1 1 calc R . .
C17 C 0.7320(4) 0.0358(10) 0.7091(9) 0.101(5) Uani 1 1 d U . .
H17 H 0.7572 0.0134 0.7375 0.121 Uiso 1 1 calc R . .
C18 C 0.6984(4) 0.0611(8) 0.7462(8) 0.079(4) Uani 1 1 d U . .
H18 H 0.6976 0.0590 0.8060 0.095 Uiso 1 1 calc R . .
C19 C 0.6426(4) 0.3040(6) 0.6526(6) 0.063(3) Uani 1 1 d U . .
H19 H 0.6417 0.2889 0.5942 0.076 Uiso 1 1 calc R . .
C20 C 0.6548(4) 0.3842(7) 0.6777(8) 0.079(4) Uani 1 1 d U . .
H20 H 0.6617 0.4216 0.6367 0.095 Uiso 1 1 calc R . .
C21 C 0.6563(4) 0.4066(7) 0.7600(8) 0.079(4) Uani 1 1 d U . .
H21 H 0.6644 0.4600 0.7775 0.095 Uiso 1 1 calc R . .
C22 C 0.6459(3) 0.3509(6) 0.8197(6) 0.057(3) Uani 1 1 d U . .
C23 C 0.6339(3) 0.2739(6) 0.7905(6) 0.053(3) Uani 1 1 d U . .
C24 C 0.6246(3) 0.2141(6) 0.8485(6) 0.051(3) Uani 1 1 d U . .
C25 C 0.6274(3) 0.2317(6) 0.9363(6) 0.054(3) Uani 1 1 d U . .
C26 C 0.6225(4) 0.1679(6) 0.9915(6) 0.061(3) Uani 1 1 d U . .
H26 H 0.6239 0.1775 1.0513 0.073 Uiso 1 1 calc R . .
C27 C 0.6155(4) 0.0905(6) 0.9589(6) 0.059(3) Uani 1 1 d U . .
H27 H 0.6143 0.0462 0.9967 0.071 Uiso 1 1 calc R . .
C28 C 0.6103(3) 0.0776(6) 0.8708(6) 0.051(3) Uani 1 1 d U . .
H28 H 0.6037 0.0248 0.8488 0.061 Uiso 1 1 calc R . .
C29 C 0.6454(4) 0.3693(7) 0.9083(7) 0.067(3) Uani 1 1 d U . .
H29 H 0.6520 0.4227 0.9283 0.081 Uiso 1 1 calc R . .
C30 C 0.6359(4) 0.3134(7) 0.9645(7) 0.062(3) Uani 1 1 d U . .
C31 C 0.6045(4) 0.3313(7) 1.0912(7) 0.065(3) Uani 1 1 d U . .
S2 S 0.56830(9) 0.35861(17) 1.23203(16) 0.0569(7) Uani 1 1 d DU A .
C32 C 0.6112(3) 0.3527(6) 1.1833(5) 0.053(3) Uani 1 1 d DU . .
C33 C 0.6461(3) 0.3624(6) 1.2427(6) 0.058(3) Uani 1 1 d DU . .
H33 H 0.6730 0.3589 1.2289 0.069 Uiso 1 1 calc R . .
C34 C 0.6384(3) 0.3780(6) 1.3258(6) 0.055(3) Uani 1 1 d DU A .
H34 H 0.6594 0.3876 1.3736 0.066 Uiso 1 1 calc R . .
C35 C 0.5981(3) 0.3779(6) 1.3309(5) 0.049(2) Uani 1 1 d DU . .
S3 S 0.52870(16) 0.3568(3) 1.4101(3) 0.0656(18) Uani 0.800(12) 1 d PDU A 1
C36 C 0.5774(5) 0.3931(15) 1.4073(10) 0.048(3) Uani 0.800(12) 1 d PDU A 1
C37 C 0.5896(6) 0.4434(17) 1.4755(14) 0.057(6) Uani 0.800(12) 1 d PDU A 1
H37 H 0.6137 0.4760 1.4811 0.068 Uiso 0.800(12) 1 calc PR A 1
C38 C 0.5633(6) 0.4421(18) 1.5365(13) 0.076(5) Uani 0.800(12) 1 d PDU A 1
H38 H 0.5697 0.4660 1.5918 0.091 Uiso 0.800(12) 1 calc PR A 1
C39 C 0.5278(5) 0.4032(11) 1.5081(7) 0.066(5) Uani 0.800(12) 1 d PDU A 1
H39 H 0.5051 0.4014 1.5380 0.080 Uiso 0.800(12) 1 calc PR A 1
C40 C 0.5000 0.4638(12) 0.7500 0.105(7) Uani 1 2 d SU . .
H40A H 0.5078 0.4994 0.7049 0.127 Uiso 0.50 1 calc PR . .
H40B H 0.4922 0.4994 0.7951 0.127 Uiso 0.50 1 calc PR . .
N1 N 0.5523(3) 0.1647(6) 0.6552(5) 0.059(2) Uani 1 1 d U . .
N2 N 0.5247(3) 0.0988(7) 0.6302(6) 0.072(3) Uani 1 1 d U . .
N3 N 0.6685(3) 0.0879(6) 0.6885(5) 0.059(2) Uani 1 1 d U . .
N4 N 0.6827(3) 0.0804(7) 0.6106(6) 0.074(3) Uani 1 1 d U . .
N5 N 0.6326(3) 0.2503(5) 0.7057(5) 0.050(2) Uani 1 1 d U . .
N6 N 0.6142(2) 0.1375(5) 0.8167(5) 0.046(2) Uani 1 1 d U . .
N7 N 0.6385(3) 0.3338(6) 1.0527(5) 0.064(3) Uani 1 1 d U . .
O1 O 0.5712(3) 0.3114(5) 1.0536(5) 0.066(2) Uani 1 1 d U . .
F1 F 0.7465(4) -0.0538(7) 0.4595(7) 0.168(4) Uani 1 1 d U . .
F2 F 0.7545(3) 0.0524(7) 0.3932(7) 0.153(4) Uani 1 1 d U . .
F3 F 0.7996(2) 0.0267(5) 0.5088(5) 0.115(3) Uani 1 1 d U . .
F4 F 0.7998(2) -0.0494(4) 0.3915(4) 0.082(2) Uani 1 1 d U . .
Ir1 Ir 0.611116(13) 0.12982(2) 0.68038(2) 0.04404(15) Uani 1 1 d U . .
B1 B 0.7762(4) -0.0086(10) 0.4431(10) 0.061(4) Uani 1 1 d U . .
Cl1 Cl 0.54215(12) 0.4116(2) 0.7938(3) 0.1085(13) Uani 1 1 d U . .
S3B S 0.6006(11) 0.436(2) 1.489(2) 0.086(9) Uani 0.200(12) 1 d PDU A 2
C36B C 0.5751(18) 0.393(6) 1.396(3) 0.048(3) Uani 0.200(12) 1 d PDU A 2
C37B C 0.5347(17) 0.382(5) 1.402(4) 0.057(11) Uani 0.200(12) 1 d PDU A 2
H37B H 0.5154 0.3593 1.3571 0.068 Uiso 0.200(12) 1 calc PR A 2
C38B C 0.5241(13) 0.407(5) 1.480(4) 0.063(10) Uani 0.200(12) 1 d PDU A 2
H38B H 0.4973 0.4018 1.4945 0.076 Uiso 0.200(12) 1 calc PR A 2
C39B C 0.5560(15) 0.440(6) 1.533(4) 0.067(11) Uani 0.200(12) 1 d PDU A 2
H39B H 0.5544 0.4619 1.5883 0.081 Uiso 0.200(12) 1 calc PR A 2
Cl4 Cl 0.7525(3) 0.2361(7) 0.5964(10) 0.218(7) Uani 0.603(13) 1 d PDU . .
C42 C 0.7731(8) 0.2197(17) 0.5035(15) 0.109(9) Uani 0.603(13) 1 d PDU . .
H42A H 0.7745 0.1604 0.4949 0.131 Uiso 0.603(13) 1 calc PR . .
H42B H 0.8018 0.2399 0.5140 0.131 Uiso 0.603(13) 1 calc PR . .
Cl3 Cl 0.7003(3) -0.1722(6) 0.6963(7) 0.196(4) Uani 0.757(8) 1 d PDU B 1
Cl2 Cl 0.7567(3) -0.2684(6) 0.6254(12) 0.286(8) Uani 0.757(8) 1 d PDU B 1
C41 C 0.7456(8) -0.1708(14) 0.658(3) 0.280(18) Uani 0.757(8) 1 d PDU B 1
H41A H 0.7680 -0.1517 0.7032 0.336 Uiso 0.757(8) 1 calc PR B 1
H41B H 0.7436 -0.1331 0.6086 0.336 Uiso 0.757(8) 1 calc PR B 1
Cl2B Cl 0.7539(15) -0.237(3) 0.757(2) 0.34(3) Uani 0.243(8) 1 d PDU . 2
C41B C 0.7682(16) -0.228(11) 0.655(4) 0.30(2) Uani 0.243(8) 1 d PDU B 2
H41C H 0.7794 -0.2805 0.6388 0.355 Uiso 0.243(8) 1 calc PR B 2
H41D H 0.7900 -0.1869 0.6570 0.355 Uiso 0.243(8) 1 calc PR B 2
Cl3B Cl 0.7260(10) -0.2006(19) 0.577(2) 0.196(4) Uani 0.243(8) 1 d PDU B 2
H7A H 0.660(6) 0.370(12) 1.090(14) 0.235 Uiso 1 1 d . . .


_geom_special_details            
; 
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell s.u.'s are taken 
 into account individually in the estimation of s.u.'s in distances, angles 
 and torsion angles; correlations between s.u.'s in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.317(14) . ?
C1 C2 1.382(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(18) . ?
C2 H2 0.9500 . ?
C3 N2 1.352(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(16) . ?
C4 C9 1.402(15) . ?
C4 N2 1.429(15) . ?
C5 C6 1.386(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.364(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(14) . ?
C8 H8 0.9500 . ?
C9 Ir1 2.018(11) . ?
C10 C11 1.390(14) . ?
C10 C15 1.409(14) . ?
C10 Ir1 2.022(9) . ?
C11 C12 1.407(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.361(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(15) . ?
C14 H14 0.9500 . ?
C15 N4 1.446(14) . ?
C16 C17 1.339(17) . ?
C16 N4 1.343(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(17) . ?
C17 H17 0.9500 . ?
C18 N3 1.303(13) . ?
C18 H18 0.9500 . ?
C19 N5 1.302(12) . ?
C19 C20 1.420(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.343(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(13) . ?
C22 C29 1.434(14) . ?
C23 N5 1.387(12) . ?
C23 C24 1.415(14) . ?
C24 N6 1.382(12) . ?
C24 C25 1.404(13) . ?
C25 C26 1.394(14) . ?
C25 C30 1.434(14) . ?
C26 C27 1.383(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(13) . ?
C27 H27 0.9500 . ?
C28 N6 1.327(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.354(15) . ?
C29 H29 0.9500 . ?
C30 N7 1.420(13) . ?
C31 O1 1.205(13) . ?
C31 N7 1.363(15) . ?
C31 C32 1.477(13) . ?
S2 C32 1.722(10) . ?
S2 C35 1.731(9) . ?
C32 C33 1.368(12) . ?
C33 C34 1.401(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.344(11) . ?
C34 H34 0.9500 . ?
C35 C36B 1.40(5) . ?
C35 C36 1.502(16) . ?
S3 C36 1.723(12) . ?
S3 C39 1.731(11) . ?
C36 C37 1.367(14) . ?
C37 C38 1.401(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.344(13) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 Cl1 1.685(10) . ?
C40 Cl1 1.685(10) 2_656 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N1 N2 1.432(13) . ?
N1 Ir1 1.999(10) . ?
N3 N4 1.392(12) . ?
N3 Ir1 2.001(10) . ?
N5 Ir1 2.127(8) . ?
N6 Ir1 2.142(7) . ?
N7 H7A 1.0(2) . ?
F1 B1 1.292(16) . ?
F2 B1 1.400(17) . ?
F3 B1 1.322(14) . ?
F4 B1 1.393(15) . ?
S3B C36B 1.72(2) . ?
S3B C39B 1.73(2) . ?
C36B C37B 1.36(2) . ?
C37B C38B 1.40(2) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.34(2) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
Cl4 C42 1.737(17) . ?
Cl4 C42 1.82(3) 7_656 ?
Cl4 Cl2B 2.40(4) 4_656 ?
C42 Cl4 1.82(3) 7_656 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Cl3 C41 1.705(18) . ?
Cl2 C41 1.748(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
Cl2B C41B 1.76(2) . ?
Cl2B Cl4 2.40(4) 4_646 ?
C41B Cl3B 1.76(2) . ?
C41B H41C 0.9900 . ?
C41B H41D 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 C1 C2 112.4(12) . . ?
N1 C1 H1 123.8 . . ?
C2 C1 H1 123.8 . . ?
C1 C2 C3 105.7(12) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
N2 C3 C2 108.3(13) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C5 C4 C9 125.0(12) . . ?
C5 C4 N2 122.0(12) . . ?
C9 C4 N2 113.0(11) . . ?
C4 C5 C6 116.2(13) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
C7 C6 C5 121.9(13) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 120.0(12) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 121.4(11) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 115.4(10) . . ?
C8 C9 Ir1 129.0(9) . . ?
C4 C9 Ir1 115.5(9) . . ?
C11 C10 C15 114.9(9) . . ?
C11 C10 Ir1 132.0(8) . . ?
C15 C10 Ir1 112.9(7) . . ?
C10 C11 C12 122.0(11) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 119.3(11) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 122.2(11) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 116.7(12) . . ?
C15 C14 H14 121.7 . . ?
C13 C14 H14 121.7 . . ?
C14 C15 C10 124.9(11) . . ?
C14 C15 N4 119.3(11) . . ?
C10 C15 N4 115.9(9) . . ?
C17 C16 N4 109.0(12) . . ?
C17 C16 H16 125.5 . . ?
N4 C16 H16 125.5 . . ?
C16 C17 C18 105.0(12) . . ?
C16 C17 H17 127.5 . . ?
C18 C17 H17 127.5 . . ?
N3 C18 C17 111.7(12) . . ?
N3 C18 H18 124.2 . . ?
C17 C18 H18 124.2 . . ?
N5 C19 C20 123.1(9) . . ?
N5 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C21 C20 C19 119.4(11) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.7(11) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 117.8(9) . . ?
C23 C22 C29 118.0(10) . . ?
C21 C22 C29 124.1(10) . . ?
N5 C23 C22 122.7(9) . . ?
N5 C23 C24 116.9(9) . . ?
C22 C23 C24 120.3(9) . . ?
N6 C24 C25 121.3(9) . . ?
N6 C24 C23 118.1(9) . . ?
C25 C24 C23 120.6(9) . . ?
C26 C25 C24 117.8(9) . . ?
C26 C25 C30 123.6(9) . . ?
C24 C25 C30 118.6(9) . . ?
C27 C26 C25 119.6(9) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.0(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N6 C28 C27 121.3(9) . . ?
N6 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C22 122.5(10) . . ?
C30 C29 H29 118.8 . . ?
C22 C29 H29 118.8 . . ?
C29 C30 N7 119.8(10) . . ?
C29 C30 C25 119.5(10) . . ?
N7 C30 C25 120.3(10) . . ?
O1 C31 N7 122.7(10) . . ?
O1 C31 C32 121.7(11) . . ?
N7 C31 C32 115.7(11) . . ?
C32 S2 C35 91.5(4) . . ?
C33 C32 C31 132.3(10) . . ?
C33 C32 S2 110.4(7) . . ?
C31 C32 S2 117.0(8) . . ?
C32 C33 C34 113.5(9) . . ?
C32 C33 H33 123.2 . . ?
C34 C33 H33 123.2 . . ?
C35 C34 C33 113.0(9) . . ?
C35 C34 H34 123.5 . . ?
C33 C34 H34 123.5 . . ?
C34 C35 C36B 135(2) . . ?
C34 C35 C36 129.3(9) . . ?
C36B C35 C36 6(3) . . ?
C34 C35 S2 111.4(7) . . ?
C36B C35 S2 114(2) . . ?
C36 C35 S2 119.3(8) . . ?
C36 S3 C39 91.3(6) . . ?
C37 C36 C35 128.3(13) . . ?
C37 C36 S3 110.2(9) . . ?
C35 C36 S3 120.9(9) . . ?
C36 C37 C38 113.4(12) . . ?
C36 C37 H37 123.3 . . ?
C38 C37 H37 123.3 . . ?
C39 C38 C37 112.5(11) . . ?
C39 C38 H38 123.7 . . ?
C37 C38 H38 123.7 . . ?
C38 C39 S3 111.5(9) . . ?
C38 C39 H39 124.2 . . ?
S3 C39 H39 124.2 . . ?
Cl1 C40 Cl1 118.4(12) . 2_656 ?
Cl1 C40 H40A 107.7 . . ?
Cl1 C40 H40A 107.7 2_656 . ?
Cl1 C40 H40B 107.7 . . ?
Cl1 C40 H40B 107.7 2_656 . ?
H40A C40 H40B 107.1 . . ?
C1 N1 N2 105.1(10) . . ?
C1 N1 Ir1 140.8(9) . . ?
N2 N1 Ir1 112.8(7) . . ?
C3 N2 C4 135.2(13) . . ?
C3 N2 N1 108.5(11) . . ?
C4 N2 N1 116.3(9) . . ?
C18 N3 N4 105.1(10) . . ?
C18 N3 Ir1 139.6(8) . . ?
N4 N3 Ir1 115.3(7) . . ?
C16 N4 N3 109.2(9) . . ?
C16 N4 C15 136.7(10) . . ?
N3 N4 C15 114.1(9) . . ?
C19 N5 C23 117.3(8) . . ?
C19 N5 Ir1 129.0(7) . . ?
C23 N5 Ir1 113.6(6) . . ?
C28 N6 C24 119.6(8) . . ?
C28 N6 Ir1 127.5(6) . . ?
C24 N6 Ir1 112.7(6) . . ?
C31 N7 C30 120.6(10) . . ?
C31 N7 H7A 108(10) . . ?
C30 N7 H7A 128(10) . . ?
N1 Ir1 N3 171.7(3) . . ?
N1 Ir1 C9 81.4(4) . . ?
N3 Ir1 C9 94.7(4) . . ?
N1 Ir1 C10 91.0(4) . . ?
N3 Ir1 C10 81.7(4) . . ?
C9 Ir1 C10 90.0(4) . . ?
N1 Ir1 N5 92.8(4) . . ?
N3 Ir1 N5 91.7(3) . . ?
C9 Ir1 N5 172.1(4) . . ?
C10 Ir1 N5 95.5(3) . . ?
N1 Ir1 N6 93.7(3) . . ?
N3 Ir1 N6 94.0(3) . . ?
C9 Ir1 N6 96.7(3) . . ?
C10 Ir1 N6 172.3(3) . . ?
N5 Ir1 N6 78.3(3) . . ?
F1 B1 F3 117.6(14) . . ?
F1 B1 F4 110.8(12) . . ?
F3 B1 F4 111.2(11) . . ?
F1 B1 F2 101.3(12) . . ?
F3 B1 F2 107.5(12) . . ?
F4 B1 F2 107.6(12) . . ?
C36B S3B C39B 91.8(14) . . ?
C37B C36B C35 133(3) . . ?
C37B C36B S3B 110.0(18) . . ?
C35 C36B S3B 117(3) . . ?
C36B C37B C38B 114(2) . . ?
C36B C37B H37B 122.9 . . ?
C38B C37B H37B 122.9 . . ?
C39B C38B C37B 113(2) . . ?
C39B C38B H38B 123.7 . . ?
C37B C38B H38B 123.7 . . ?
C38B C39B S3B 111.3(19) . . ?
C38B C39B H39B 124.3 . . ?
S3B C39B H39B 124.3 . . ?
C42 Cl4 C42 61.3(17) . 7_656 ?
C42 Cl4 Cl2B 162.2(16) . 4_656 ?
C42 Cl4 Cl2B 131.3(15) 7_656 4_656 ?
Cl4 C42 Cl4 118.7(17) . 7_656 ?
Cl4 C42 H42A 107.7 . . ?
Cl4 C42 H42A 107.7 7_656 . ?
Cl4 C42 H42B 107.7 . . ?
Cl4 C42 H42B 107.7 7_656 . ?
H42A C42 H42B 107.1 . . ?
Cl3 C41 Cl2 109.3(14) . . ?
Cl3 C41 H41A 109.8 . . ?
Cl2 C41 H41A 109.8 . . ?
Cl3 C41 H41B 109.8 . . ?
Cl2 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C41B Cl2B Cl4 168(3) . 4_646 ?
Cl2B C41B Cl3B 111.2(14) . . ?
Cl2B C41B H41C 109.4 . . ?
Cl3B C41B H41C 109.4 . . ?
Cl2B C41B H41D 109.4 . . ?
Cl3B C41B H41D 109.4 . . ?
H41C C41B H41D 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.2(15) . . . . ?
C1 C2 C3 N2 1.1(15) . . . . ?
C9 C4 C5 C6 3.3(19) . . . . ?
N2 C4 C5 C6 -179.0(11) . . . . ?
C4 C5 C6 C7 -1.9(19) . . . . ?
C5 C6 C7 C8 -0.2(18) . . . . ?
C6 C7 C8 C9 1.2(15) . . . . ?
C7 C8 C9 C4 0.1(14) . . . . ?
C7 C8 C9 Ir1 176.7(7) . . . . ?
C5 C4 C9 C8 -2.4(16) . . . . ?
N2 C4 C9 C8 179.7(9) . . . . ?
C5 C4 C9 Ir1 -179.5(10) . . . . ?
N2 C4 C9 Ir1 2.6(12) . . . . ?
C15 C10 C11 C12 -1.8(15) . . . . ?
Ir1 C10 C11 C12 174.1(8) . . . . ?
C10 C11 C12 C13 1.3(17) . . . . ?
C11 C12 C13 C14 -0.9(19) . . . . ?
C12 C13 C14 C15 1.0(18) . . . . ?
C13 C14 C15 C10 -1.7(18) . . . . ?
C13 C14 C15 N4 179.6(11) . . . . ?
C11 C10 C15 C14 2.0(17) . . . . ?
Ir1 C10 C15 C14 -174.7(9) . . . . ?
C11 C10 C15 N4 -179.2(9) . . . . ?
Ir1 C10 C15 N4 4.1(12) . . . . ?
N4 C16 C17 C18 -1.2(19) . . . . ?
C16 C17 C18 N3 0.9(19) . . . . ?
N5 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 -0.5(19) . . . . ?
C20 C21 C22 C29 -178.2(12) . . . . ?
C21 C22 C23 N5 1.0(17) . . . . ?
C29 C22 C23 N5 178.9(10) . . . . ?
C21 C22 C23 C24 177.4(11) . . . . ?
C29 C22 C23 C24 -4.8(17) . . . . ?
N5 C23 C24 N6 -1.3(15) . . . . ?
C22 C23 C24 N6 -177.8(10) . . . . ?
N5 C23 C24 C25 176.6(10) . . . . ?
C22 C23 C24 C25 0.0(17) . . . . ?
N6 C24 C25 C26 4.9(16) . . . . ?
C23 C24 C25 C26 -172.8(10) . . . . ?
N6 C24 C25 C30 -176.2(10) . . . . ?
C23 C24 C25 C30 6.0(17) . . . . ?
C24 C25 C26 C27 0.6(17) . . . . ?
C30 C25 C26 C27 -178.2(12) . . . . ?
C25 C26 C27 C28 -5.0(18) . . . . ?
C26 C27 C28 N6 4.0(18) . . . . ?
C23 C22 C29 C30 3.5(18) . . . . ?
C21 C22 C29 C30 -178.8(12) . . . . ?
C22 C29 C30 N7 175.9(11) . . . . ?
C22 C29 C30 C25 2.5(18) . . . . ?
C26 C25 C30 C29 171.6(11) . . . . ?
C24 C25 C30 C29 -7.2(17) . . . . ?
C26 C25 C30 N7 -1.8(18) . . . . ?
C24 C25 C30 N7 179.4(10) . . . . ?
O1 C31 C32 C33 166.2(11) . . . . ?
N7 C31 C32 C33 -12.3(18) . . . . ?
O1 C31 C32 S2 -6.8(15) . . . . ?
N7 C31 C32 S2 174.7(8) . . . . ?
C35 S2 C32 C33 2.2(8) . . . . ?
C35 S2 C32 C31 176.6(8) . . . . ?
C31 C32 C33 C34 -176.0(11) . . . . ?
S2 C32 C33 C34 -2.7(12) . . . . ?
C32 C33 C34 C35 1.8(14) . . . . ?
C33 C34 C35 C36B -177(6) . . . . ?
C33 C34 C35 C36 -179.1(15) . . . . ?
C33 C34 C35 S2 -0.1(12) . . . . ?
C32 S2 C35 C34 -1.2(8) . . . . ?
C32 S2 C35 C36B 176(4) . . . . ?
C32 S2 C35 C36 177.9(13) . . . . ?
C34 C35 C36 C37 33(3) . . . . ?
C36B C35 C36 C37 -133(46) . . . . ?
S2 C35 C36 C37 -146(2) . . . . ?
C34 C35 C36 S3 -157.2(12) . . . . ?
C36B C35 C36 S3 37(43) . . . . ?
S2 C35 C36 S3 24(2) . . . . ?
C39 S3 C36 C37 -4.9(18) . . . . ?
C39 S3 C36 C35 -176.7(19) . . . . ?
C35 C36 C37 C38 -179(3) . . . . ?
S3 C36 C37 C38 10(3) . . . . ?
C36 C37 C38 C39 -11(3) . . . . ?
C37 C38 C39 S3 7(3) . . . . ?
C36 S3 C39 C38 -1.3(19) . . . . ?
C2 C1 N1 N2 -0.7(12) . . . . ?
C2 C1 N1 Ir1 164.3(9) . . . . ?
C2 C3 N2 C4 178.7(12) . . . . ?
C2 C3 N2 N1 -1.5(14) . . . . ?
C5 C4 N2 C3 -7(2) . . . . ?
C9 C4 N2 C3 170.6(12) . . . . ?
C5 C4 N2 N1 172.9(10) . . . . ?
C9 C4 N2 N1 -9.2(13) . . . . ?
C1 N1 N2 C3 1.4(11) . . . . ?
Ir1 N1 N2 C3 -168.4(7) . . . . ?
C1 N1 N2 C4 -178.8(9) . . . . ?
Ir1 N1 N2 C4 11.5(11) . . . . ?
C17 C18 N3 N4 -0.2(15) . . . . ?
C17 C18 N3 Ir1 176.8(10) . . . . ?
C17 C16 N4 N3 1.2(17) . . . . ?
C17 C16 N4 C15 180.0(14) . . . . ?
C18 N3 N4 C16 -0.6(14) . . . . ?
Ir1 N3 N4 C16 -178.5(9) . . . . ?
C18 N3 N4 C15 -179.7(10) . . . . ?
Ir1 N3 N4 C15 2.4(12) . . . . ?
C14 C15 N4 C16 -4(2) . . . . ?
C10 C15 N4 C16 177.0(15) . . . . ?
C14 C15 N4 N3 174.5(10) . . . . ?
C10 C15 N4 N3 -4.3(14) . . . . ?
C20 C19 N5 C23 0.2(17) . . . . ?
C20 C19 N5 Ir1 177.0(9) . . . . ?
C22 C23 N5 C19 -0.9(16) . . . . ?
C24 C23 N5 C19 -177.4(10) . . . . ?
C22 C23 N5 Ir1 -178.1(9) . . . . ?
C24 C23 N5 Ir1 5.4(12) . . . . ?
C27 C28 N6 C24 1.5(16) . . . . ?
C27 C28 N6 Ir1 176.0(8) . . . . ?
C25 C24 N6 C28 -6.0(15) . . . . ?
C23 C24 N6 C28 171.8(10) . . . . ?
C25 C24 N6 Ir1 178.7(8) . . . . ?
C23 C24 N6 Ir1 -3.5(12) . . . . ?
O1 C31 N7 C30 0.7(18) . . . . ?
C32 C31 N7 C30 179.2(9) . . . . ?
C29 C30 N7 C31 118.7(13) . . . . ?
C25 C30 N7 C31 -68.0(16) . . . . ?
C1 N1 Ir1 N3 -110(3) . . . . ?
N2 N1 Ir1 N3 55(3) . . . . ?
C1 N1 Ir1 C9 -171.7(12) . . . . ?
N2 N1 Ir1 C9 -7.5(6) . . . . ?
C1 N1 Ir1 C10 -81.9(12) . . . . ?
N2 N1 Ir1 C10 82.3(7) . . . . ?
C1 N1 Ir1 N5 13.6(12) . . . . ?
N2 N1 Ir1 N5 177.8(6) . . . . ?
C1 N1 Ir1 N6 92.0(12) . . . . ?
N2 N1 Ir1 N6 -103.8(6) . . . . ?
C18 N3 Ir1 N1 -149(2) . . . . ?
N4 N3 Ir1 N1 28(3) . . . . ?
C18 N3 Ir1 C9 -87.7(13) . . . . ?
N4 N3 Ir1 C9 89.1(8) . . . . ?
C18 N3 Ir1 C10 -177.0(14) . . . . ?
N4 N3 Ir1 C10 -0.2(7) . . . . ?
C18 N3 Ir1 N5 87.7(13) . . . . ?
N4 N3 Ir1 N5 -95.5(7) . . . . ?
C18 N3 Ir1 N6 9.4(13) . . . . ?
N4 N3 Ir1 N6 -173.8(7) . . . . ?
C8 C9 Ir1 N1 -173.9(9) . . . . ?
C4 C9 Ir1 N1 2.8(7) . . . . ?
C8 C9 Ir1 N3 13.5(9) . . . . ?
C4 C9 Ir1 N3 -169.9(8) . . . . ?
C8 C9 Ir1 C10 95.1(9) . . . . ?
C4 C9 Ir1 C10 -88.2(8) . . . . ?
C8 C9 Ir1 N5 -131(2) . . . . ?
C4 C9 Ir1 N5 46(3) . . . . ?
C8 C9 Ir1 N6 -81.1(9) . . . . ?
C4 C9 Ir1 N6 95.5(8) . . . . ?
C11 C10 Ir1 N1 5.8(10) . . . . ?
C15 C10 Ir1 N1 -178.2(8) . . . . ?
C11 C10 Ir1 N3 -178.1(11) . . . . ?
C15 C10 Ir1 N3 -2.1(8) . . . . ?
C11 C10 Ir1 C9 87.2(10) . . . . ?
C15 C10 Ir1 C9 -96.8(8) . . . . ?
C11 C10 Ir1 N5 -87.1(10) . . . . ?
C15 C10 Ir1 N5 88.8(8) . . . . ?
C11 C10 Ir1 N6 -122(2) . . . . ?
C15 C10 Ir1 N6 54(3) . . . . ?
C19 N5 Ir1 N1 -89.0(10) . . . . ?
C23 N5 Ir1 N1 87.8(7) . . . . ?
C19 N5 Ir1 N3 84.1(10) . . . . ?
C23 N5 Ir1 N3 -99.1(7) . . . . ?
C19 N5 Ir1 C9 -131(3) . . . . ?
C23 N5 Ir1 C9 45(3) . . . . ?
C19 N5 Ir1 C10 2.3(10) . . . . ?
C23 N5 Ir1 C10 179.1(7) . . . . ?
C19 N5 Ir1 N6 177.8(10) . . . . ?
C23 N5 Ir1 N6 -5.4(7) . . . . ?
C28 N6 Ir1 N1 97.8(9) . . . . ?
C24 N6 Ir1 N1 -87.4(7) . . . . ?
C28 N6 Ir1 N3 -79.2(9) . . . . ?
C24 N6 Ir1 N3 95.6(7) . . . . ?
C28 N6 Ir1 C9 16.0(9) . . . . ?
C24 N6 Ir1 C9 -169.1(7) . . . . ?
C28 N6 Ir1 C10 -134(2) . . . . ?
C24 N6 Ir1 C10 40(3) . . . . ?
C28 N6 Ir1 N5 -170.1(9) . . . . ?
C24 N6 Ir1 N5 4.7(7) . . . . ?
C34 C35 C36B C37B -170(4) . . . . ?
C36 C35 C36B C37B -154(50) . . . . ?
S2 C35 C36B C37B 13(8) . . . . ?
C34 C35 C36B S3B 12(10) . . . . ?
C36 C35 C36B S3B 28(39) . . . . ?
S2 C35 C36B S3B -165(4) . . . . ?
C39B S3B C36B C37B -0.5(15) . . . . ?
C39B S3B C36B C35 178(9) . . . . ?
C35 C36B C37B C38B -179(11) . . . . ?
S3B C36B C37B C38B -1(2) . . . . ?
C36B C37B C38B C39B 2(4) . . . . ?
C37B C38B C39B S3B -2(5) . . . . ?
C36B S3B C39B C38B 2(3) . . . . ?
C42 Cl4 C42 Cl4 0.000(4) 7_656 . . 7_656 ?
Cl2B Cl4 C42 Cl4 -140(5) 4_656 . . 7_656 ?
Cl4 Cl2B C41B Cl3B 163(25) 4_646 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_mw174
_database_code_depnum_ccdc_archive 'CCDC 1035505'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36.75 H28.75 Cl F6 Ir N7 O P S'
_chemical_formula_weight         989.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.311(3)
_cell_length_b                   16.555(2)
_cell_length_c                   16.918(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.839(7)
_cell_angle_gamma                90.00
_cell_volume                     7316.7(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.20

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3882
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54801
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         28.28
_reflns_number_total             9010
_reflns_number_gt                6484
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0388P)²+112.6342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9010
_refine_ls_number_parameters     547
_refine_ls_number_restraints     756
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3685(2) 0.0119(5) 0.8948(4) 0.0341(15) Uani 1 1 d U . .
H1 H 0.3670 -0.0448 0.8858 0.041 Uiso 1 1 calc R A 1
C2 C 0.3844(3) 0.0494(5) 0.9682(4) 0.0414(17) Uani 1 1 d U . .
H2 H 0.3961 0.0233 1.0170 0.050 Uiso 1 1 calc R . .
C3 C 0.3797(3) 0.1304(5) 0.9553(4) 0.0475(19) Uani 1 1 d U . .
H3 H 0.3878 0.1718 0.9936 0.057 Uiso 1 1 calc R B 1
C4 C 0.3489(3) 0.2099(5) 0.8271(4) 0.0401(16) Uani 1 1 d U . .
C5 C 0.3562(4) 0.2879(5) 0.8570(5) 0.055(2) Uani 1 1 d U . .
H5 H 0.3688 0.2973 0.9112 0.066 Uiso 1 1 calc R . .
C6 C 0.3442(4) 0.3524(5) 0.8036(6) 0.059(2) Uani 1 1 d U . .
H6 H 0.3478 0.4066 0.8217 0.071 Uiso 1 1 calc R I .
C7 C 0.3276(3) 0.3366(5) 0.7261(6) 0.053(2) Uani 1 1 d U . .
H7 H 0.3213 0.3804 0.6900 0.064 Uiso 1 1 calc R . .
C8 C 0.3195(3) 0.2575(5) 0.6977(5) 0.0396(16) Uani 1 1 d U . .
H8 H 0.3060 0.2486 0.6438 0.047 Uiso 1 1 calc R I .
C9 C 0.3309(2) 0.1924(4) 0.7480(4) 0.0338(15) Uani 1 1 d U I .
C10 C 0.2528(2) 0.0698(4) 0.7506(4) 0.0243(11) Uani 1 1 d U . .
C11 C 0.2344(3) 0.0598(4) 0.8235(4) 0.0338(15) Uani 1 1 d U I .
H11 H 0.2581 0.0552 0.8702 0.041 Uiso 1 1 calc R . .
C12 C 0.1821(3) 0.0561(4) 0.8301(5) 0.0365(16) Uani 1 1 d U . .
H12 H 0.1708 0.0488 0.8809 0.044 Uiso 1 1 calc R I .
C13 C 0.1465(3) 0.0632(4) 0.7632(4) 0.0360(15) Uani 1 1 d U I .
H13 H 0.1110 0.0612 0.7684 0.043 Uiso 1 1 calc R . .
C14 C 0.1626(3) 0.0733(4) 0.6884(4) 0.0351(14) Uani 1 1 d U . .
H14 H 0.1386 0.0776 0.6420 0.042 Uiso 1 1 calc R I .
C15 C 0.2152(2) 0.0770(4) 0.6837(4) 0.0293(13) Uani 1 1 d U I .
C16 C 0.2153(3) 0.1063(5) 0.5337(5) 0.0476(19) Uani 1 1 d U . .
H16 H 0.1798 0.1124 0.5160 0.057 Uiso 1 1 calc R C 1
C17 C 0.2538(3) 0.1142(6) 0.4878(5) 0.050(2) Uani 1 1 d U . .
H17 H 0.2507 0.1251 0.4324 0.060 Uiso 1 1 calc R . .
C18 C 0.2994(3) 0.1029(5) 0.5392(4) 0.0413(17) Uani 1 1 d U . .
H18 H 0.3329 0.1068 0.5238 0.050 Uiso 1 1 calc R D 1
C19 C 0.4327(3) 0.1194(5) 0.6713(4) 0.0402(17) Uani 1 1 d U . .
H19 H 0.4225 0.1738 0.6771 0.048 Uiso 1 1 calc R E 1
C20 C 0.4807(3) 0.1047(5) 0.6462(5) 0.0439(18) Uani 1 1 d U . .
H20 H 0.5022 0.1483 0.6349 0.053 Uiso 1 1 calc R . .
C21 C 0.4961(3) 0.0260(5) 0.6384(5) 0.0437(18) Uani 1 1 d U . .
H21 H 0.5286 0.0148 0.6217 0.052 Uiso 1 1 calc R I .
C22 C 0.4640(3) -0.0375(5) 0.6549(4) 0.0360(15) Uani 1 1 d U . .
C23 C 0.4159(2) -0.0177(4) 0.6779(4) 0.0325(14) Uani 1 1 d U . .
C24 C 0.3800(2) -0.0807(4) 0.6909(4) 0.0304(14) Uani 1 1 d U I .
C25 C 0.3934(3) -0.1629(4) 0.6846(4) 0.0351(15) Uani 1 1 d U . .
C26 C 0.3570(3) -0.2205(5) 0.7042(4) 0.0447(18) Uani 1 1 d U . .
H26 H 0.3651 -0.2764 0.7035 0.054 Uiso 1 1 calc R . .
C27 C 0.3124(3) -0.1977(4) 0.7231(3) 0.0345(16) Uani 1 1 d U . .
H27 H 0.2883 -0.2372 0.7353 0.041 Uiso 1 1 calc R I .
C28 C 0.2995(3) -0.1138(4) 0.7258(4) 0.0366(15) Uani 1 1 d U I .
H28 H 0.2667 -0.0982 0.7384 0.044 Uiso 1 1 calc R F 1
C29 C 0.4766(3) -0.1211(5) 0.6462(4) 0.0403(17) Uani 1 1 d U . .
H29 H 0.5090 -0.1347 0.6304 0.048 Uiso 1 1 calc R I .
C30 C 0.4439(3) -0.1811(5) 0.6599(4) 0.0376(16) Uani 1 1 d U G .
C31 C 0.4348(3) -0.3197(5) 0.6055(4) 0.0396(16) Uani 1 1 d U . .
C32 C 0.4590(3) -0.3995(5) 0.6071(5) 0.0402(17) Uani 1 1 d U G 1
C33 C 0.5046(3) -0.4260(5) 0.6481(5) 0.050(2) Uani 1 1 d U G 1
H33 H 0.5276 -0.3924 0.6809 0.061 Uiso 1 1 calc R G 1
C34 C 0.5130(3) -0.5092(5) 0.6352(5) 0.054(2) Uani 1 1 d U G 1
H34 H 0.5419 -0.5381 0.6595 0.065 Uiso 1 1 calc R G 1
C35 C 0.4748(4) -0.5435(6) 0.5839(6) 0.061(2) Uani 1 1 d U G 1
H35 H 0.4743 -0.5987 0.5686 0.074 Uiso 1 1 calc R G 1
O1 O 0.39429(19) -0.3034(3) 0.5627(3) 0.0459(13) Uani 1 1 d U G 1
F1 F 0.35399(16) -0.2395(3) 0.9202(3) 0.0541(12) Uani 1 1 d U H 1
F2 F 0.41780(19) -0.1495(3) 0.9557(4) 0.0657(14) Uani 1 1 d U H 1
F5 F 0.39715(19) -0.2416(3) 1.0440(3) 0.0587(13) Uani 1 1 d U H 1
F6 F 0.47200(16) -0.2517(3) 0.9908(3) 0.0479(11) Uani 1 1 d U H 1
F3 F 0.42861(16) -0.2516(3) 0.8670(3) 0.0517(12) Uani 1 1 d U H 1
F4 F 0.40862(17) -0.3431(3) 0.9589(3) 0.0493(11) Uani 1 1 d U H 1
P1 P 0.41291(7) -0.24582(12) 0.95654(12) 0.0377(4) Uani 1 1 d U H 1
S1 S 0.42849(8) -0.47654(14) 0.55064(14) 0.0505(5) Uani 1 1 d U G 1
Ir1 Ir 0.325885(9) 0.071396(15) 0.724065(15) 0.02726(8) Uani 1 1 d U I 1
N1 N 0.35580(18) 0.0683(3) 0.8398(3) 0.0235(10) Uani 1 1 d U I 1
N2 N 0.3612(2) 0.1411(4) 0.8772(3) 0.0371(13) Uani 1 1 d U I 1
N3 N 0.28890(19) 0.0860(3) 0.6128(3) 0.0307(12) Uani 1 1 d U I 1
N4 N 0.2357(2) 0.0883(3) 0.6093(3) 0.0327(12) Uani 1 1 d U I 1
N5 N 0.3326(2) -0.0582(3) 0.7109(3) 0.0313(12) Uani 1 1 d U I 1
N6 N 0.40058(19) 0.0608(3) 0.6873(3) 0.0281(11) Uani 1 1 d U I 1
N7 N 0.4599(3) -0.2631(4) 0.6557(4) 0.0435(15) Uani 1 1 d U G 1
C36 C 0.2307(9) 0.1967(6) 0.9742(11) 0.019(5) Uani 0.30 1 d PDU J 1
H36A H 0.2433 0.1894 0.9218 0.022 Uiso 0.30 1 calc PR J 1
H36B H 0.1931 0.2026 0.9647 0.022 Uiso 0.30 1 calc PR J 1
Cl1 Cl 0.2454(3) 0.1089(5) 1.0318(5) 0.0399(17) Uani 0.30 1 d PDU J 1
Cl2 Cl 0.2568(7) 0.2865(8) 1.0171(10) 0.098(6) Uani 0.30 1 d PDU J 1
C37 C 0.2206(16) 0.077(3) 1.038(3) 0.20(2) Uani 0.40 1 d PDU K 2
H37A H 0.2349 0.0390 1.0791 0.297 Uiso 0.40 1 calc PR K 2
H37B H 0.2124 0.0480 0.9874 0.297 Uiso 0.40 1 calc PR K 2
H37C H 0.1893 0.1010 1.0536 0.297 Uiso 0.40 1 calc PR K 2
C38 C 0.2580(11) 0.1408(7) 1.0281(15) 0.046(6) Uani 0.40 1 d PDU K 2
H38A H 0.2889 0.1124 1.0141 0.055 Uiso 0.40 1 calc PR K 2
H38B H 0.2675 0.1632 1.0821 0.055 Uiso 0.40 1 calc PR K 2
C39 C 0.2517(11) 0.2128(6) 0.9738(9) 0.020(4) Uani 0.40 1 d PDU . 2
H39A H 0.2201 0.2073 0.9360 0.023 Uiso 0.40 1 calc PR . 2
H39B H 0.2812 0.2174 0.9429 0.023 Uiso 0.40 1 calc PR . 2
Cl3 Cl 0.5342(3) 0.2947(5) 0.6947(7) 0.109(4) Uani 0.409(10) 1 d PU . .
C40 C 0.4823(19) 0.316(3) 0.732(4) 0.086(14) Uani 0.204(5) 1 d PU . .
H40A H 0.4802 0.3752 0.7306 0.104 Uiso 0.204(5) 1 calc PR . .
H40B H 0.4546 0.2962 0.6919 0.104 Uiso 0.204(5) 1 calc PR . .
H7N H 0.495(4) -0.271(6) 0.678(5) 0.07(3) Uiso 1 1 d . . .


_geom_special_details            
; 
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell s.u.'s are taken 
 into account individually in the estimation of s.u.'s in distances, angles 
 and torsion angles; correlations between s.u.'s in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.332(8) . ?
C1 C2 1.407(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(12) . ?
C2 H2 0.9500 . ?
C3 N2 1.364(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(11) . ?
C4 C9 1.396(10) . ?
C4 N2 1.433(9) . ?
C5 C6 1.410(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.358(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(10) . ?
C8 H8 0.9500 . ?
C9 Ir1 2.045(7) . ?
C10 C11 1.387(9) . ?
C10 C15 1.416(9) . ?
C10 Ir1 2.026(6) . ?
C11 C12 1.396(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(9) . ?
C14 H14 0.9500 . ?
C15 N4 1.438(9) . ?
C16 C17 1.355(11) . ?
C16 N4 1.360(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(10) . ?
C17 H17 0.9500 . ?
C18 N3 1.338(9) . ?
C18 H18 0.9500 . ?
C19 N6 1.335(9) . ?
C19 C20 1.400(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(9) . ?
C22 C29 1.434(10) . ?
C23 N6 1.377(9) . ?
C23 C24 1.441(10) . ?
C24 N5 1.383(8) . ?
C24 C25 1.413(9) . ?
C25 C26 1.418(11) . ?
C25 C30 1.471(10) . ?
C26 C27 1.310(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.432(10) . ?
C27 H27 0.9500 . ?
C28 N5 1.312(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.352(11) . ?
C29 H29 0.9500 . ?
C30 N7 1.426(9) . ?
C31 O1 1.246(9) . ?
C31 N7 1.379(10) . ?
C31 C32 1.465(10) . ?
C32 C33 1.384(11) . ?
C32 S1 1.733(8) . ?
C33 C34 1.416(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(12) . ?
C34 H34 0.9500 . ?
C35 S1 1.692(10) . ?
C35 H35 0.9500 . ?
F1 P1 1.602(5) . ?
F2 P1 1.600(5) . ?
F5 P1 1.585(5) . ?
F6 P1 1.596(4) . ?
F3 P1 1.620(5) . ?
F4 P1 1.615(5) . ?
Ir1 N1 2.022(5) . ?
Ir1 N3 2.027(6) . ?
Ir1 N6 2.138(5) . ?
Ir1 N5 2.166(5) . ?
N1 N2 1.361(7) . ?
N3 N4 1.396(7) . ?
N7 H7N 0.96(10) . ?
C36 Cl2 1.756(12) . ?
C36 Cl1 1.767(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.469(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.502(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C39 1.527(18) 7_557 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Cl3 C40 1.40(7) 2_656 ?
Cl3 C40 1.61(6) . ?
C40 Cl3 1.40(7) 2_656 ?
C40 H40A 0.9900 . ?
C40 H40B 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 C1 C2 109.3(7) . . ?
N1 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
C3 C2 C1 106.3(6) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 N2 107.3(7) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C5 C4 C9 123.9(7) . . ?
C5 C4 N2 120.7(7) . . ?
C9 C4 N2 115.5(6) . . ?
C4 C5 C6 117.3(8) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C7 C6 C5 119.7(8) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.9(8) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 120.3(8) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 116.9(7) . . ?
C8 C9 Ir1 129.6(6) . . ?
C4 C9 Ir1 113.5(5) . . ?
C11 C10 C15 115.9(6) . . ?
C11 C10 Ir1 129.7(5) . . ?
C15 C10 Ir1 114.3(4) . . ?
C10 C11 C12 121.9(6) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 117.9(6) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C14 C15 C10 123.6(6) . . ?
C14 C15 N4 122.1(6) . . ?
C10 C15 N4 114.4(5) . . ?
C17 C16 N4 108.7(7) . . ?
C17 C16 H16 125.6 . . ?
N4 C16 H16 125.6 . . ?
C16 C17 C18 106.0(7) . . ?
C16 C17 H17 127.0 . . ?
C18 C17 H17 127.0 . . ?
N3 C18 C17 110.3(7) . . ?
N3 C18 H18 124.8 . . ?
C17 C18 H18 124.8 . . ?
N6 C19 C20 123.5(8) . . ?
N6 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C21 C20 C19 118.6(7) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 120.2(7) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 117.7(7) . . ?
C21 C22 C29 123.6(7) . . ?
C23 C22 C29 118.7(7) . . ?
N6 C23 C22 122.5(7) . . ?
N6 C23 C24 117.4(6) . . ?
C22 C23 C24 120.1(6) . . ?
N5 C24 C25 121.2(6) . . ?
N5 C24 C23 117.9(6) . . ?
C25 C24 C23 120.8(6) . . ?
C24 C25 C26 116.7(6) . . ?
C24 C25 C30 117.4(7) . . ?
C26 C25 C30 125.9(7) . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N5 C28 C27 120.7(7) . . ?
N5 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C22 122.1(6) . . ?
C30 C29 H29 119.0 . . ?
C22 C29 H29 119.0 . . ?
C29 C30 N7 119.6(7) . . ?
C29 C30 C25 120.9(7) . . ?
N7 C30 C25 119.4(7) . . ?
O1 C31 N7 121.6(7) . . ?
O1 C31 C32 123.1(7) . . ?
N7 C31 C32 115.3(6) . . ?
C33 C32 C31 130.1(7) . . ?
C33 C32 S1 111.1(6) . . ?
C31 C32 S1 118.8(6) . . ?
C32 C33 C34 111.9(8) . . ?
C32 C33 H33 124.0 . . ?
C34 C33 H33 124.0 . . ?
C35 C34 C33 112.6(8) . . ?
C35 C34 H34 123.7 . . ?
C33 C34 H34 123.7 . . ?
C34 C35 S1 112.6(7) . . ?
C34 C35 H35 123.7 . . ?
S1 C35 H35 123.7 . . ?
F5 P1 F6 90.9(3) . . ?
F5 P1 F2 89.6(3) . . ?
F6 P1 F2 89.3(3) . . ?
F5 P1 F1 90.4(3) . . ?
F6 P1 F1 178.7(3) . . ?
F2 P1 F1 90.4(3) . . ?
F5 P1 F4 89.7(3) . . ?
F6 P1 F4 89.9(3) . . ?
F2 P1 F4 178.9(3) . . ?
F1 P1 F4 90.4(3) . . ?
F5 P1 F3 179.1(3) . . ?
F6 P1 F3 89.5(2) . . ?
F2 P1 F3 91.2(3) . . ?
F1 P1 F3 89.3(3) . . ?
F4 P1 F3 89.5(3) . . ?
C35 S1 C32 91.8(4) . . ?
N1 Ir1 C10 93.2(2) . . ?
N1 Ir1 N3 172.0(2) . . ?
C10 Ir1 N3 81.0(2) . . ?
N1 Ir1 C9 79.9(3) . . ?
C10 Ir1 C9 90.6(2) . . ?
N3 Ir1 C9 94.5(3) . . ?
N1 Ir1 N6 90.80(19) . . ?
C10 Ir1 N6 173.2(2) . . ?
N3 Ir1 N6 95.52(19) . . ?
C9 Ir1 N6 95.6(2) . . ?
N1 Ir1 N5 92.7(2) . . ?
C10 Ir1 N5 95.8(2) . . ?
N3 Ir1 N5 93.4(2) . . ?
C9 Ir1 N5 170.5(2) . . ?
N6 Ir1 N5 78.5(2) . . ?
C1 N1 N2 107.0(5) . . ?
C1 N1 Ir1 136.9(5) . . ?
N2 N1 Ir1 115.8(4) . . ?
N1 N2 C3 109.9(6) . . ?
N1 N2 C4 115.2(5) . . ?
C3 N2 C4 134.8(7) . . ?
C18 N3 N4 105.8(5) . . ?
C18 N3 Ir1 139.5(5) . . ?
N4 N3 Ir1 114.3(4) . . ?
C16 N4 N3 109.1(6) . . ?
C16 N4 C15 134.8(6) . . ?
N3 N4 C15 115.9(5) . . ?
C28 N5 C24 119.8(6) . . ?
C28 N5 Ir1 127.6(5) . . ?
C24 N5 Ir1 112.3(4) . . ?
C19 N6 C23 117.4(6) . . ?
C19 N6 Ir1 128.8(5) . . ?
C23 N6 Ir1 113.8(4) . . ?
C31 N7 C30 123.8(6) . . ?
C31 N7 H7N 121(6) . . ?
C30 N7 H7N 112(6) . . ?
Cl2 C36 Cl1 114.7(10) . . ?
Cl2 C36 H36A 108.6 . . ?
Cl1 C36 H36A 108.6 . . ?
Cl2 C36 H36B 108.6 . . ?
Cl1 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 C39 128(3) . . ?
C37 C38 H38A 105.4 . . ?
C39 C38 H38A 105.4 . . ?
C37 C38 H38B 105.4 . . ?
C39 C38 H38B 105.4 . . ?
H38A C38 H38B 106.0 . . ?
C38 C39 C39 107.2(14) . 7_557 ?
C38 C39 H39A 110.3 . . ?
C39 C39 H39A 110.3 7_557 . ?
C38 C39 H39B 110.3 . . ?
C39 C39 H39B 110.3 7_557 . ?
H39A C39 H39B 108.5 . . ?
C40 Cl3 C40 40(4) 2_656 . ?
Cl3 C40 Cl3 131(4) 2_656 . ?
Cl3 C40 H40A 104.4 2_656 . ?
Cl3 C40 H40A 104.4 . . ?
Cl3 C40 H40B 104.4 2_656 . ?
Cl3 C40 H40B 104.4 . . ?
H40A C40 H40B 105.6 . . ?

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
N1 C1 C2 C3 1.2(9) . . . . ?
C1 C2 C3 N2 0.6(9) . . . . ?
C9 C4 C5 C6 0.4(13) . . . . ?
N2 C4 C5 C6 178.7(8) . . . . ?
C4 C5 C6 C7 -1.6(14) . . . . ?
C5 C6 C7 C8 3.2(14) . . . . ?
C6 C7 C8 C9 -3.4(13) . . . . ?
C7 C8 C9 C4 2.1(11) . . . . ?
C7 C8 C9 Ir1 -177.6(6) . . . . ?
C5 C4 C9 C8 -0.7(11) . . . . ?
N2 C4 C9 C8 -179.1(6) . . . . ?
C5 C4 C9 Ir1 179.0(7) . . . . ?
N2 C4 C9 Ir1 0.7(8) . . . . ?
C15 C10 C11 C12 0.6(10) . . . . ?
Ir1 C10 C11 C12 -176.6(5) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C11 C12 C13 C14 0.6(11) . . . . ?
C12 C13 C14 C15 -0.8(10) . . . . ?
C13 C14 C15 C10 1.0(10) . . . . ?
C13 C14 C15 N4 -179.3(6) . . . . ?
C11 C10 C15 C14 -0.9(10) . . . . ?
Ir1 C10 C15 C14 176.8(5) . . . . ?
C11 C10 C15 N4 179.3(6) . . . . ?
Ir1 C10 C15 N4 -3.0(7) . . . . ?
N4 C16 C17 C18 -1.9(10) . . . . ?
C16 C17 C18 N3 2.1(10) . . . . ?
N6 C19 C20 C21 -0.6(11) . . . . ?
C19 C20 C21 C22 0.3(11) . . . . ?
C20 C21 C22 C23 1.2(11) . . . . ?
C20 C21 C22 C29 178.4(7) . . . . ?
C21 C22 C23 N6 -2.5(10) . . . . ?
C29 C22 C23 N6 -179.8(6) . . . . ?
C21 C22 C23 C24 176.2(6) . . . . ?
C29 C22 C23 C24 -1.1(10) . . . . ?
N6 C23 C24 N5 0.8(9) . . . . ?
C22 C23 C24 N5 -177.9(6) . . . . ?
N6 C23 C24 C25 -178.1(6) . . . . ?
C22 C23 C24 C25 3.1(9) . . . . ?
N5 C24 C25 C26 -3.4(10) . . . . ?
C23 C24 C25 C26 175.5(6) . . . . ?
N5 C24 C25 C30 177.6(6) . . . . ?
C23 C24 C25 C30 -3.5(9) . . . . ?
C24 C25 C26 C27 3.3(10) . . . . ?
C30 C25 C26 C27 -177.8(7) . . . . ?
C25 C26 C27 C28 -1.0(11) . . . . ?
C26 C27 C28 N5 -1.5(11) . . . . ?
C21 C22 C29 C30 -177.5(7) . . . . ?
C23 C22 C29 C30 -0.4(11) . . . . ?
C22 C29 C30 N7 -175.7(6) . . . . ?
C22 C29 C30 C25 -0.1(11) . . . . ?
C24 C25 C30 C29 2.0(10) . . . . ?
C26 C25 C30 C29 -176.8(7) . . . . ?
C24 C25 C30 N7 177.6(6) . . . . ?
C26 C25 C30 N7 -1.3(11) . . . . ?
O1 C31 C32 C33 176.8(9) . . . . ?
N7 C31 C32 C33 -3.9(13) . . . . ?
O1 C31 C32 S1 -3.2(11) . . . . ?
N7 C31 C32 S1 176.1(6) . . . . ?
C31 C32 C33 C34 177.8(8) . . . . ?
S1 C32 C33 C34 -2.2(10) . . . . ?
C32 C33 C34 C35 1.5(12) . . . . ?
C33 C34 C35 S1 -0.1(12) . . . . ?
C34 C35 S1 C32 -1.0(8) . . . . ?
C33 C32 S1 C35 1.9(7) . . . . ?
C31 C32 S1 C35 -178.1(7) . . . . ?
C11 C10 Ir1 N1 -6.9(6) . . . . ?
C15 C10 Ir1 N1 175.9(5) . . . . ?
C11 C10 Ir1 N3 178.7(6) . . . . ?
C15 C10 Ir1 N3 1.4(5) . . . . ?
C11 C10 Ir1 C9 -86.8(6) . . . . ?
C15 C10 Ir1 C9 95.9(5) . . . . ?
C11 C10 Ir1 N6 118.8(18) . . . . ?
C15 C10 Ir1 N6 -59(2) . . . . ?
C11 C10 Ir1 N5 86.2(6) . . . . ?
C15 C10 Ir1 N5 -91.1(5) . . . . ?
C8 C9 Ir1 N1 177.1(7) . . . . ?
C4 C9 Ir1 N1 -2.6(5) . . . . ?
C8 C9 Ir1 C10 -89.8(7) . . . . ?
C4 C9 Ir1 C10 90.5(5) . . . . ?
C8 C9 Ir1 N3 -8.7(7) . . . . ?
C4 C9 Ir1 N3 171.6(5) . . . . ?
C8 C9 Ir1 N6 87.3(6) . . . . ?
C4 C9 Ir1 N6 -92.4(5) . . . . ?
C8 C9 Ir1 N5 137.8(14) . . . . ?
C4 C9 Ir1 N5 -41.9(18) . . . . ?
C2 C1 N1 N2 -2.5(7) . . . . ?
C2 C1 N1 Ir1 -175.5(5) . . . . ?
C10 Ir1 N1 C1 86.8(6) . . . . ?
N3 Ir1 N1 C1 130.1(15) . . . . ?
C9 Ir1 N1 C1 176.8(7) . . . . ?
N6 Ir1 N1 C1 -87.7(6) . . . . ?
N5 Ir1 N1 C1 -9.2(6) . . . . ?
C10 Ir1 N1 N2 -85.7(4) . . . . ?
N3 Ir1 N1 N2 -42.4(17) . . . . ?
C9 Ir1 N1 N2 4.3(4) . . . . ?
N6 Ir1 N1 N2 99.8(4) . . . . ?
N5 Ir1 N1 N2 178.3(4) . . . . ?
C1 N1 N2 C3 3.0(7) . . . . ?
Ir1 N1 N2 C3 177.6(5) . . . . ?
C1 N1 N2 C4 -179.8(6) . . . . ?
Ir1 N1 N2 C4 -5.2(7) . . . . ?
C2 C3 N2 N1 -2.2(9) . . . . ?
C2 C3 N2 C4 -178.7(8) . . . . ?
C5 C4 N2 N1 -175.5(7) . . . . ?
C9 C4 N2 N1 2.9(9) . . . . ?
C5 C4 N2 C3 0.8(13) . . . . ?
C9 C4 N2 C3 179.2(8) . . . . ?
C17 C18 N3 N4 -1.4(9) . . . . ?
C17 C18 N3 Ir1 -172.6(6) . . . . ?
N1 Ir1 N3 C18 127.3(15) . . . . ?
C10 Ir1 N3 C18 171.2(8) . . . . ?
C9 Ir1 N3 C18 81.4(8) . . . . ?
N6 Ir1 N3 C18 -14.7(8) . . . . ?
N5 Ir1 N3 C18 -93.4(8) . . . . ?
N1 Ir1 N3 N4 -43.4(18) . . . . ?
C10 Ir1 N3 N4 0.5(4) . . . . ?
C9 Ir1 N3 N4 -89.4(5) . . . . ?
N6 Ir1 N3 N4 174.6(4) . . . . ?
N5 Ir1 N3 N4 95.9(4) . . . . ?
C17 C16 N4 N3 1.1(9) . . . . ?
C17 C16 N4 C15 176.3(8) . . . . ?
C18 N3 N4 C16 0.2(8) . . . . ?
Ir1 N3 N4 C16 173.9(5) . . . . ?
C18 N3 N4 C15 -176.0(6) . . . . ?
Ir1 N3 N4 C15 -2.3(7) . . . . ?
C14 C15 N4 C16 8.8(12) . . . . ?
C10 C15 N4 C16 -171.5(8) . . . . ?
C14 C15 N4 N3 -176.3(6) . . . . ?
C10 C15 N4 N3 3.5(8) . . . . ?
C27 C28 N5 C24 1.3(10) . . . . ?
C27 C28 N5 Ir1 -172.4(5) . . . . ?
C25 C24 N5 C28 1.2(9) . . . . ?
C23 C24 N5 C28 -177.8(6) . . . . ?
C25 C24 N5 Ir1 175.8(5) . . . . ?
C23 C24 N5 Ir1 -3.1(7) . . . . ?
N1 Ir1 N5 C28 87.0(6) . . . . ?
C10 Ir1 N5 C28 -6.5(6) . . . . ?
N3 Ir1 N5 C28 -87.8(6) . . . . ?
C9 Ir1 N5 C28 125.6(15) . . . . ?
N6 Ir1 N5 C28 177.2(6) . . . . ?
N1 Ir1 N5 C24 -87.1(4) . . . . ?
C10 Ir1 N5 C24 179.4(4) . . . . ?
N3 Ir1 N5 C24 98.1(4) . . . . ?
C9 Ir1 N5 C24 -48.5(17) . . . . ?
N6 Ir1 N5 C24 3.1(4) . . . . ?
C20 C19 N6 C23 -0.6(10) . . . . ?
C20 C19 N6 Ir1 -178.9(5) . . . . ?
C22 C23 N6 C19 2.2(9) . . . . ?
C24 C23 N6 C19 -176.6(6) . . . . ?
C22 C23 N6 Ir1 -179.3(5) . . . . ?
C24 C23 N6 Ir1 2.0(7) . . . . ?
N1 Ir1 N6 C19 -91.8(6) . . . . ?
C10 Ir1 N6 C19 142.5(18) . . . . ?
N3 Ir1 N6 C19 83.3(6) . . . . ?
C9 Ir1 N6 C19 -11.8(6) . . . . ?
N5 Ir1 N6 C19 175.6(6) . . . . ?
N1 Ir1 N6 C23 89.9(4) . . . . ?
C10 Ir1 N6 C23 -36(2) . . . . ?
N3 Ir1 N6 C23 -95.1(4) . . . . ?
C9 Ir1 N6 C23 169.8(4) . . . . ?
N5 Ir1 N6 C23 -2.7(4) . . . . ?
O1 C31 N7 C30 -3.9(12) . . . . ?
C32 C31 N7 C30 176.7(7) . . . . ?
C29 C30 N7 C31 -122.3(8) . . . . ?
C25 C30 N7 C31 62.1(10) . . . . ?
C37 C38 C39 C39 109(4) . . . 7_557 ?
C40 Cl3 C40 Cl3 -39(6) 2_656 . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.433
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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_mw243_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1035860'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_audit_creation_date             2014-06-18
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846) 
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
; 
 ? 
;
_chemical_formula_moiety         '2(C30 H22 Ir N6), 2(F6 P)'
_chemical_formula_sum            'C63 H50 Cl6 F12 Ir2 N12 P2'
_chemical_formula_weight         1862.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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                   14.953(5)
_cell_length_b                   22.622(7)
_cell_length_c                   18.916(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.823(6)
_cell_angle_gamma                90
_cell_volume                     6366(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    4.568
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.1122 before and 0.0578 after correction. 
The Ratio of minimum to maximum transmission is 0.6258. 
The λ/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            107775
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      90.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10246
_reflns_number_total             15560
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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-97 (Sheldrick 2008)'
_refine_diff_density_max         6.250
_refine_diff_density_min         -6.050
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         15560
_refine_ls_number_restraints     930
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.211
_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)+126.6334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1485
_refine_special_details          
; 
 ? 
;
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2. Rigid body (RIGU) restrains 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
3. Others 
 Fixed Sof: F9(0.66666) F10(0.6666) F11(0.6666) F12(0.6666) F13(0.33333) 
 F14(0.33333) F15(0.33333) F16(0.33333) 
4.a Aromatic/amide H refined with riding coordinates: 
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), 
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), 
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), 
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), 
  C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), 
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60) 
;
_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 0.00349(2) 0.24830(2) 0.99113(2) 0.01979(8) Uani 1 1 d . . . . .
N1 N 0.0774(5) 0.1782(4) 1.0296(4) 0.0243(15) Uani 1 1 d . . . . .
N2 N 0.0578(5) 0.1579(4) 1.0940(4) 0.0309(17) Uani 1 1 d . . . . .
N3 N -0.0682(5) 0.3231(4) 0.9669(4) 0.0252(14) Uani 1 1 d . . . . .
N4 N -0.0335(5) 0.3729(4) 1.0006(4) 0.0281(15) Uani 1 1 d . . . . .
N5 N 0.0636(4) 0.2524(3) 0.8936(3) 0.0191(13) Uani 1 1 d . . . . .
N6 N -0.0760(5) 0.1864(3) 0.9263(4) 0.0219(14) Uani 1 1 d . . . . .
C1 C 0.1456(6) 0.1460(5) 1.0109(5) 0.0310(19) Uani 1 1 d . . . . .
H1 H 0.1722 0.1504 0.9677 0.037 Uiso 1 1 calc R . . . .
C2 C 0.1724(8) 0.1051(5) 1.0632(6) 0.043(3) Uani 1 1 d . . . . .
H2 H 0.2194 0.0768 1.0631 0.051 Uiso 1 1 calc R . . . .
C3 C 0.1157(7) 0.1143(5) 1.1158(6) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.1174 0.0936 1.1596 0.050 Uiso 1 1 calc R . . . .
C4 C -0.0152(6) 0.1868(5) 1.1234(5) 0.0292(19) Uani 1 1 d . . . . .
C5 C -0.0438(7) 0.1682(5) 1.1882(5) 0.037(2) Uani 1 1 d . . . . .
H5 H -0.0156 0.1362 1.2142 0.044 Uiso 1 1 calc R . . . .
C6 C -0.1154(7) 0.1988(5) 1.2129(5) 0.035(2) Uani 1 1 d . . . . .
H6 H -0.1366 0.1876 1.2567 0.042 Uiso 1 1 calc R . . . .
C7 C -0.1558(6) 0.2450(5) 1.1743(5) 0.032(2) Uani 1 1 d . . . . .
H7 H -0.2048 0.2652 1.1916 0.039 Uiso 1 1 calc R . . . .
C8 C -0.1252(6) 0.2624(5) 1.1098(5) 0.0289(19) Uani 1 1 d . . . . .
H8 H -0.1540 0.2945 1.0844 0.035 Uiso 1 1 calc R . . . .
C9 C -0.0538(6) 0.2341(4) 1.0819(5) 0.0233(16) Uani 1 1 d . . . . .
C10 C 0.0843(6) 0.3088(4) 1.0430(5) 0.0216(16) Uani 1 1 d . . . . .
C11 C 0.1689(6) 0.3009(4) 1.0808(5) 0.0262(18) Uani 1 1 d . . . . .
H11 H 0.1944 0.2624 1.0843 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2168(7) 0.3485(5) 1.1134(5) 0.0318(19) Uani 1 1 d . . . . .
H12 H 0.2736 0.3418 1.1394 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1822(7) 0.4050(5) 1.1083(5) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.2155 0.4371 1.1301 0.041 Uiso 1 1 calc R . . . .
C14 C 0.0983(7) 0.4148(5) 1.0711(5) 0.0292(19) Uani 1 1 d . . . . .
H14 H 0.0733 0.4534 1.0672 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0517(6) 0.3661(4) 1.0396(5) 0.0251(16) Uani 1 1 d . . . . .
C16 C -0.0897(6) 0.4192(5) 0.9865(5) 0.0307(19) Uani 1 1 d . . . . .
H16 H -0.0808 0.4583 1.0042 0.037 Uiso 1 1 calc R . . . .
C17 C -0.1617(7) 0.3995(5) 0.9421(5) 0.033(2) Uani 1 1 d . . . . .
H17 H -0.2114 0.4221 0.9221 0.040 Uiso 1 1 calc R . . . .
C18 C -0.1466(6) 0.3387(5) 0.9323(5) 0.0293(19) Uani 1 1 d . . . . .
H18 H -0.1865 0.3128 0.9051 0.035 Uiso 1 1 calc R . . . .
C19 C -0.1437(6) 0.1526(4) 0.9433(5) 0.0268(18) Uani 1 1 d . . . . .
H19 H -0.1656 0.1587 0.9881 0.032 Uiso 1 1 calc R . . . .
C20 C -0.1838(7) 0.1094(5) 0.8995(6) 0.034(2) Uani 1 1 d . . . . .
H20 H -0.2331 0.0875 0.9138 0.041 Uiso 1 1 calc R . . . .
C21 C -0.1523(7) 0.0981(5) 0.8351(6) 0.033(2) Uani 1 1 d . . . . .
H21 H -0.1776 0.0672 0.8054 0.039 Uiso 1 1 calc R . . . .
C22 C -0.0810(6) 0.1334(4) 0.8138(5) 0.0293(19) Uani 1 1 d . . . . .
C23 C -0.0447(6) 0.1766(4) 0.8620(5) 0.0225(16) Uani 1 1 d . . . . .
C24 C 0.0293(5) 0.2121(4) 0.8446(5) 0.0211(15) Uani 1 1 d . . . . .
C25 C 0.0638(6) 0.2049(4) 0.7780(5) 0.0237(17) Uani 1 1 d . . . . .
C26 C 0.1359(6) 0.2423(4) 0.7636(5) 0.0241(17) Uani 1 1 d . . . . .
H26 H 0.1621 0.2384 0.7201 0.029 Uiso 1 1 calc R . . . .
C27 C 0.1673(6) 0.2834(4) 0.8118(5) 0.0260(18) Uani 1 1 d . . . . .
H27 H 0.2142 0.3095 0.8017 0.031 Uiso 1 1 calc R . . . .
C28 C 0.1300(6) 0.2874(4) 0.8773(5) 0.0232(17) Uani 1 1 d . . . . .
H28 H 0.1531 0.3162 0.9110 0.028 Uiso 1 1 calc R . . . .
C29 C -0.0433(7) 0.1260(5) 0.7474(5) 0.032(2) Uani 1 1 d . . . . .
H29 H -0.0672 0.0968 0.7148 0.038 Uiso 1 1 calc R . . . .
C30 C 0.0252(6) 0.1599(5) 0.7309(5) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.0488 0.1539 0.6867 0.036 Uiso 1 1 calc R . . . .
Ir2 Ir 0.51432(2) 0.24693(2) 1.00428(2) 0.02178(9) Uani 1 1 d . . . . .
N7 N 0.5862(5) 0.1728(4) 1.0323(4) 0.0260(15) Uani 1 1 d . . . . .
N8 N 0.5543(5) 0.1225(4) 0.9990(4) 0.0289(15) Uani 1 1 d . . . . .
N9 N 0.4402(5) 0.3154(3) 0.9608(4) 0.0249(15) Uani 1 1 d . . . . .
N10 N 0.4642(5) 0.3339(4) 0.8968(4) 0.0305(17) Uani 1 1 d . . . . .
N11 N 0.5931(5) 0.3080(4) 1.0690(4) 0.0250(15) Uani 1 1 d . . . . .
N12 N 0.4520(4) 0.2434(3) 1.1006(4) 0.0239(14) Uani 1 1 d . . . . .
C31 C 0.6634(7) 0.1576(5) 1.0694(6) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.7013 0.1841 1.0976 0.040 Uiso 1 1 calc R . . . .
C32 C 0.6811(7) 0.0980(5) 1.0613(6) 0.039(2) Uani 1 1 d . . . . .
H32 H 0.7310 0.0763 1.0827 0.047 Uiso 1 1 calc R . . . .
C33 C 0.6110(7) 0.0771(5) 1.0158(6) 0.036(2) Uani 1 1 d . . . . .
H33 H 0.6036 0.0377 0.9991 0.044 Uiso 1 1 calc R . . . .
C34 C 0.4710(7) 0.1274(4) 0.9574(5) 0.0299(18) Uani 1 1 d . . . . .
C35 C 0.4277(8) 0.0791(5) 0.9252(6) 0.038(2) Uani 1 1 d . . . . .
H35 H 0.4541 0.0409 0.9297 0.045 Uiso 1 1 calc R . . . .
C36 C 0.3448(8) 0.0872(5) 0.8859(6) 0.044(2) Uani 1 1 d . . . . .
H36 H 0.3140 0.0544 0.8634 0.052 Uiso 1 1 calc R . . . .
C37 C 0.3071(8) 0.1436(5) 0.8797(6) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.2508 0.1492 0.8523 0.048 Uiso 1 1 calc R . . . .
C38 C 0.3511(6) 0.1915(5) 0.9131(5) 0.0306(19) Uani 1 1 d . . . . .
H38 H 0.3235 0.2294 0.9098 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4362(6) 0.1848(4) 0.9519(5) 0.0233(16) Uani 1 1 d . . . . .
C40 C 0.5767(6) 0.2593(4) 0.9154(5) 0.0262(17) Uani 1 1 d . . . . .
C41 C 0.6510(6) 0.2305(5) 0.8921(5) 0.033(2) Uani 1 1 d . . . . .
H41 H 0.6782 0.1990 0.9196 0.040 Uiso 1 1 calc R . . . .
C42 C 0.6863(6) 0.2470(5) 0.8294(5) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.7364 0.2262 0.8147 0.043 Uiso 1 1 calc R . . . .
C43 C 0.6495(7) 0.2924(5) 0.7891(5) 0.036(2) Uani 1 1 d . . . . .
H43 H 0.6747 0.3031 0.7468 0.044 Uiso 1 1 calc R . . . .
C44 C 0.5746(7) 0.3239(5) 0.8091(5) 0.037(2) Uani 1 1 d . . . . .
H44 H 0.5485 0.3558 0.7815 0.044 Uiso 1 1 calc R . . . .
C45 C 0.5410(6) 0.3056(5) 0.8720(5) 0.0289(18) Uani 1 1 d . . . . .
C46 C 0.4077(7) 0.3769(5) 0.8712(6) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.4100 0.3973 0.8275 0.049 Uiso 1 1 calc R . . . .
C47 C 0.3460(7) 0.3862(5) 0.9194(6) 0.038(2) Uani 1 1 d . . . . .
H47 H 0.2976 0.4136 0.9159 0.045 Uiso 1 1 calc R . . . .
C48 C 0.3700(6) 0.3463(4) 0.9749(6) 0.031(2) Uani 1 1 d . . . . .
H48 H 0.3399 0.3423 1.0166 0.037 Uiso 1 1 calc R . . . .
C49 C 0.3842(6) 0.2088(4) 1.1167(5) 0.0261(18) Uani 1 1 d . . . . .
H49 H 0.3607 0.1805 1.0827 0.031 Uiso 1 1 calc R . . . .
C50 C 0.3465(6) 0.2124(5) 1.1816(5) 0.0301(19) Uani 1 1 d . . . . .
H50 H 0.2986 0.1870 1.1911 0.036 Uiso 1 1 calc R . . . .
C51 C 0.3799(5) 0.2534(4) 1.2312(5) 0.0258(17) Uani 1 1 d . . . . .
H51 H 0.3547 0.2567 1.2752 0.031 Uiso 1 1 calc R . . . .
C52 C 0.4521(6) 0.2906(4) 1.2164(5) 0.0274(18) Uani 1 1 d . . . . .
C53 C 0.4868(6) 0.2830(4) 1.1508(5) 0.0248(17) Uani 1 1 d . . . . .
C54 C 0.5615(6) 0.3178(4) 1.1335(5) 0.0257(17) Uani 1 1 d . . . . .
C55 C 0.5994(6) 0.3599(4) 1.1823(5) 0.0288(19) Uani 1 1 d . . . . .
C56 C 0.6715(7) 0.3936(5) 1.1623(6) 0.035(2) Uani 1 1 d . . . . .
H56 H 0.6987 0.4227 1.1937 0.042 Uiso 1 1 calc R . . . .
C57 C 0.7026(7) 0.3844(5) 1.0971(6) 0.035(2) Uani 1 1 d . . . . .
H57 H 0.7504 0.4077 1.0827 0.041 Uiso 1 1 calc R . . . .
C58 C 0.6630(6) 0.3408(4) 1.0528(5) 0.0271(18) Uani 1 1 d . . . . .
H58 H 0.6866 0.3338 1.0088 0.032 Uiso 1 1 calc R . . . .
C59 C 0.4918(7) 0.3334(5) 1.2651(5) 0.032(2) Uani 1 1 d . . . . .
H59 H 0.4690 0.3384 1.3098 0.038 Uiso 1 1 calc R . . . .
C60 C 0.5614(7) 0.3672(5) 1.2487(5) 0.036(2) Uani 1 1 d . . . . .
H60 H 0.5857 0.3962 1.2816 0.043 Uiso 1 1 calc R . . . .
P2 P 0.3957(2) 0.03370(13) 1.17541(16) 0.0393(6) Uani 1 1 d . . . . .
F7 F 0.3931(6) 0.0549(4) 1.0947(4) 0.070(2) Uani 1 1 d . . . . .
F8 F 0.3920(5) 0.0124(3) 1.2547(4) 0.0598(18) Uani 1 1 d . . . . .
F9 F 0.3115(8) 0.0762(5) 1.1822(7) 0.057(3) Uani 0.6667 1 d . . P A 1
F10 F 0.4596(7) 0.0897(5) 1.2020(6) 0.051(2) Uani 0.6666 1 d . . P A 1
F11 F 0.4813(9) -0.0062(5) 1.1725(8) 0.067(3) Uani 0.6666 1 d . . P A 1
F12 F 0.3310(10) -0.0178(6) 1.1527(7) 0.060(3) Uani 0.6666 1 d . . P A 1
F13 F 0.373(2) 0.0922(12) 1.2022(14) 0.074(5) Uani 0.3333 1 d . . P A 2
F14 F 0.4948(18) 0.0270(13) 1.1748(14) 0.064(5) Uani 0.3333 1 d . . P A 2
F15 F 0.3830(17) -0.0325(10) 1.1381(10) 0.047(4) Uani 0.3333 1 d . . P A 2
F16 F 0.2816(17) 0.0232(13) 1.1615(12) 0.065(4) Uani 0.3333 1 d . . P A 2
P1 P 0.10402(17) 0.46039(12) 0.83410(14) 0.0286(5) Uani 1 1 d . . . . .
F1 F 0.1722(5) 0.5135(3) 0.8314(4) 0.0489(16) Uani 1 1 d . . . . .
F2 F 0.0326(4) 0.4068(3) 0.8351(4) 0.0497(16) Uani 1 1 d . . . . .
F3 F 0.1752(4) 0.4156(3) 0.8071(4) 0.0451(15) Uani 1 1 d . . . . .
F4 F 0.1385(4) 0.4461(3) 0.9147(3) 0.0460(16) Uani 1 1 d . . . . .
F5 F 0.0302(4) 0.5044(3) 0.8598(3) 0.0423(15) Uani 1 1 d . . . . .
F6 F 0.0677(5) 0.4737(3) 0.7528(3) 0.0471(16) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.025(8) . ?
Ir1 N3 2.030(8) . ?
Ir1 N5 2.134(6) . ?
Ir1 N6 2.140(8) . ?
Ir1 C9 2.021(8) . ?
Ir1 C10 2.014(9) . ?
N1 N2 1.362(10) . ?
N1 C1 1.331(12) . ?
N2 C3 1.348(13) . ?
N2 C4 1.432(12) . ?
N3 N4 1.370(11) . ?
N3 C18 1.332(12) . ?
N4 C15 1.414(12) . ?
N4 C16 1.353(12) . ?
N5 C24 1.364(11) . ?
N5 C28 1.330(11) . ?
N6 C19 1.333(11) . ?
N6 C23 1.367(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(13) . ?
C4 C9 1.415(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(12) . ?
C10 C11 1.400(12) . ?
C10 C15 1.383(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(14) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.378(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.423(13) . ?
C22 C23 1.408(13) . ?
C22 C29 1.437(13) . ?
C23 C24 1.432(12) . ?
C24 C25 1.418(12) . ?
C25 C26 1.418(12) . ?
C25 C30 1.435(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.354(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.412(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.340(13) . ?
C30 H30 0.9500 . ?
Ir2 N7 2.034(8) . ?
Ir2 N9 2.030(8) . ?
Ir2 N11 2.122(8) . ?
Ir2 N12 2.132(7) . ?
Ir2 C39 2.022(9) . ?
Ir2 C40 2.023(8) . ?
N7 N8 1.362(11) . ?
N7 C31 1.333(13) . ?
N8 C33 1.349(13) . ?
N8 C34 1.410(13) . ?
N9 N10 1.364(11) . ?
N9 C48 1.311(12) . ?
N10 C45 1.434(12) . ?
N10 C46 1.346(14) . ?
N11 C54 1.370(12) . ?
N11 C58 1.342(11) . ?
N12 C49 1.339(11) . ?
N12 C53 1.368(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(14) . ?
C34 C39 1.399(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.411(13) . ?
C40 C41 1.397(13) . ?
C40 C45 1.403(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.362(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.411(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(14) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.404(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.419(12) . ?
C52 C53 1.404(13) . ?
C52 C59 1.425(14) . ?
C53 C54 1.430(12) . ?
C54 C55 1.406(13) . ?
C55 C56 1.402(13) . ?
C55 C60 1.441(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(14) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.352(14) . ?
C60 H60 0.9500 . ?
P2 F7 1.597(8) . ?
P2 F8 1.581(8) . ?
P2 F9 1.599(11) . ?
P2 F10 1.635(10) . ?
P2 F11 1.573(12) . ?
P2 F12 1.547(12) . ?
P2 F13 1.47(3) . ?
P2 F14 1.49(3) . ?
P2 F15 1.66(2) . ?
P2 F16 1.72(3) . ?
P1 F1 1.579(7) . ?
P1 F2 1.618(7) . ?
P1 F3 1.592(7) . ?
P1 F4 1.592(7) . ?
P1 F5 1.599(7) . ?
P1 F6 1.608(7) . ?

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 171.8(3) . . ?
N1 Ir1 N5 94.7(3) . . ?
N1 Ir1 N6 86.8(3) . . ?
N3 Ir1 N5 91.6(3) . . ?
N3 Ir1 N6 99.6(3) . . ?
N5 Ir1 N6 78.0(3) . . ?
C9 Ir1 N1 80.4(3) . . ?
C9 Ir1 N3 93.7(3) . . ?
C9 Ir1 N5 173.3(3) . . ?
C9 Ir1 N6 97.1(3) . . ?
C10 Ir1 N1 94.5(3) . . ?
C10 Ir1 N3 79.7(3) . . ?
C10 Ir1 N5 96.1(3) . . ?
C10 Ir1 N6 174.1(3) . . ?
C10 Ir1 C9 88.8(3) . . ?
N2 N1 Ir1 115.3(6) . . ?
C1 N1 Ir1 137.6(7) . . ?
C1 N1 N2 107.0(8) . . ?
N1 N2 C4 115.7(8) . . ?
C3 N2 N1 109.3(8) . . ?
C3 N2 C4 135.0(9) . . ?
N4 N3 Ir1 114.5(6) . . ?
C18 N3 Ir1 138.7(7) . . ?
C18 N3 N4 106.4(8) . . ?
N3 N4 C15 115.6(8) . . ?
C16 N4 N3 110.4(8) . . ?
C16 N4 C15 134.0(9) . . ?
C24 N5 Ir1 113.4(5) . . ?
C28 N5 Ir1 128.0(6) . . ?
C28 N5 C24 118.6(7) . . ?
C19 N6 Ir1 129.0(6) . . ?
C19 N6 C23 117.3(8) . . ?
C23 N6 Ir1 113.3(6) . . ?
N1 C1 H1 124.7 . . ?
N1 C1 C2 110.5(9) . . ?
C2 C1 H1 124.7 . . ?
C1 C2 H2 127.5 . . ?
C1 C2 C3 105.0(10) . . ?
C3 C2 H2 127.5 . . ?
N2 C3 C2 108.1(10) . . ?
N2 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
C5 C4 N2 121.0(9) . . ?
C5 C4 C9 124.5(9) . . ?
C9 C4 N2 114.5(8) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.3(10) . . ?
C6 C5 H5 121.4 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(9) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(9) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.1(9) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 Ir1 114.0(6) . . ?
C8 C9 Ir1 131.0(7) . . ?
C8 C9 C4 115.0(8) . . ?
C11 C10 Ir1 128.9(7) . . ?
C15 C10 Ir1 115.0(7) . . ?
C15 C10 C11 116.1(8) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(9) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(9) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(10) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(10) . . ?
C15 C14 H14 120.9 . . ?
C10 C15 N4 114.9(8) . . ?
C10 C15 C14 123.9(9) . . ?
C14 C15 N4 121.2(9) . . ?
N4 C16 H16 126.2 . . ?
N4 C16 C17 107.5(9) . . ?
C17 C16 H16 126.2 . . ?
C16 C17 H17 127.1 . . ?
C16 C17 C18 105.8(9) . . ?
C18 C17 H17 127.1 . . ?
N3 C18 C17 109.8(9) . . ?
N3 C18 H18 125.1 . . ?
C17 C18 H18 125.1 . . ?
N6 C19 H19 118.1 . . ?
N6 C19 C20 123.8(9) . . ?
C20 C19 H19 118.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(9) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(9) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C29 123.7(9) . . ?
C23 C22 C21 117.2(9) . . ?
C23 C22 C29 119.1(9) . . ?
N6 C23 C22 123.0(8) . . ?
N6 C23 C24 117.2(8) . . ?
C22 C23 C24 119.8(8) . . ?
N5 C24 C23 117.7(8) . . ?
N5 C24 C25 122.4(8) . . ?
C25 C24 C23 119.9(8) . . ?
C24 C25 C30 118.3(8) . . ?
C26 C25 C24 117.0(8) . . ?
C26 C25 C30 124.8(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(9) . . ?
C28 C27 H27 120.2 . . ?
N5 C28 C27 122.4(9) . . ?
N5 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C22 C29 H29 119.5 . . ?
C30 C29 C22 121.0(9) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 H30 119.0 . . ?
C29 C30 C25 121.9(9) . . ?
C29 C30 H30 119.0 . . ?
N7 Ir2 N11 98.0(3) . . ?
N7 Ir2 N12 90.7(3) . . ?
N9 Ir2 N7 171.0(3) . . ?
N9 Ir2 N11 89.2(3) . . ?
N9 Ir2 N12 96.1(3) . . ?
N11 Ir2 N12 78.2(3) . . ?
C39 Ir2 N7 79.5(4) . . ?
C39 Ir2 N9 93.8(3) . . ?
C39 Ir2 N11 174.2(3) . . ?
C39 Ir2 N12 96.5(3) . . ?
C39 Ir2 C40 88.9(3) . . ?
C40 Ir2 N7 93.1(3) . . ?
C40 Ir2 N9 80.6(4) . . ?
C40 Ir2 N11 96.5(3) . . ?
C40 Ir2 N12 173.9(3) . . ?
N8 N7 Ir2 114.6(6) . . ?
C31 N7 Ir2 139.2(7) . . ?
C31 N7 N8 105.8(8) . . ?
N7 N8 C34 116.3(8) . . ?
C33 N8 N7 110.1(8) . . ?
C33 N8 C34 133.6(9) . . ?
N10 N9 Ir2 114.3(6) . . ?
C48 N9 Ir2 137.7(7) . . ?
C48 N9 N10 107.8(8) . . ?
N9 N10 C45 116.4(8) . . ?
C46 N10 N9 109.2(8) . . ?
C46 N10 C45 134.4(9) . . ?
C54 N11 Ir2 113.4(6) . . ?
C58 N11 Ir2 128.9(7) . . ?
C58 N11 C54 117.4(8) . . ?
C49 N12 Ir2 128.5(7) . . ?
C49 N12 C53 117.9(8) . . ?
C53 N12 Ir2 113.6(5) . . ?
N7 C31 H31 124.5 . . ?
N7 C31 C32 110.9(10) . . ?
C32 C31 H31 124.5 . . ?
C31 C32 H32 127.4 . . ?
C33 C32 C31 105.2(10) . . ?
C33 C32 H32 127.4 . . ?
N8 C33 C32 107.9(10) . . ?
N8 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
C35 C34 N8 122.2(10) . . ?
C35 C34 C39 123.2(10) . . ?
C39 C34 N8 114.5(9) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(11) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(11) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(11) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 120.9(10) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 Ir2 114.6(7) . . ?
C34 C39 C38 116.6(9) . . ?
C38 C39 Ir2 128.7(8) . . ?
C41 C40 Ir2 130.3(8) . . ?
C41 C40 C45 115.5(8) . . ?
C45 C40 Ir2 114.2(6) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.7(10) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(10) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(9) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 121.9 . . ?
C45 C44 C43 116.1(10) . . ?
C45 C44 H44 121.9 . . ?
C40 C45 N10 114.3(8) . . ?
C44 C45 N10 120.9(9) . . ?
C44 C45 C40 124.8(9) . . ?
N10 C46 H46 126.0 . . ?
N10 C46 C47 108.1(10) . . ?
C47 C46 H46 126.0 . . ?
C46 C47 H47 127.5 . . ?
C46 C47 C48 105.0(10) . . ?
C48 C47 H47 127.5 . . ?
N9 C48 C47 109.9(9) . . ?
N9 C48 H48 125.1 . . ?
C47 C48 H48 125.1 . . ?
N12 C49 H49 118.5 . . ?
N12 C49 C50 123.0(9) . . ?
C50 C49 H49 118.5 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(9) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(8) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C59 123.5(8) . . ?
C53 C52 C51 117.3(9) . . ?
C53 C52 C59 119.2(8) . . ?
N12 C53 C52 123.0(8) . . ?
N12 C53 C54 116.9(8) . . ?
C52 C53 C54 120.2(9) . . ?
N11 C54 C53 117.6(8) . . ?
N11 C54 C55 122.7(8) . . ?
C55 C54 C53 119.7(8) . . ?
C54 C55 C60 118.8(9) . . ?
C56 C55 C54 117.6(9) . . ?
C56 C55 C60 123.6(9) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.8(10) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119.1(9) . . ?
C58 C57 H57 120.5 . . ?
N11 C58 C57 123.4(9) . . ?
N11 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
C52 C59 H59 119.5 . . ?
C60 C59 C52 121.1(9) . . ?
C60 C59 H59 119.5 . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121.1(10) . . ?
C59 C60 H60 119.5 . . ?
F7 P2 F9 87.3(6) . . ?
F7 P2 F10 91.0(5) . . ?
F7 P2 F15 82.7(7) . . ?
F7 P2 F16 88.1(9) . . ?
F8 P2 F7 176.6(5) . . ?
F8 P2 F9 90.2(6) . . ?
F8 P2 F10 91.2(5) . . ?
F8 P2 F15 96.6(7) . . ?
F8 P2 F16 88.5(8) . . ?
F9 P2 F10 87.2(6) . . ?
F11 P2 F7 94.6(7) . . ?
F11 P2 F8 87.9(6) . . ?
F11 P2 F9 176.7(8) . . ?
F11 P2 F10 90.2(7) . . ?
F12 P2 F7 90.4(6) . . ?
F12 P2 F8 87.3(6) . . ?
F12 P2 F9 90.0(7) . . ?
F12 P2 F10 176.8(7) . . ?
F12 P2 F11 92.6(8) . . ?
F13 P2 F7 94.3(11) . . ?
F13 P2 F8 85.2(11) . . ?
F13 P2 F14 110.8(18) . . ?
F13 P2 F15 160.2(17) . . ?
F13 P2 F16 85.4(17) . . ?
F14 P2 F7 87.2(11) . . ?
F14 P2 F8 96.1(11) . . ?
F14 P2 F15 88.7(14) . . ?
F14 P2 F16 163.4(14) . . ?
F15 P2 F16 75.0(13) . . ?
F1 P1 F2 178.5(4) . . ?
F1 P1 F3 91.1(4) . . ?
F1 P1 F4 92.2(4) . . ?
F1 P1 F5 90.2(4) . . ?
F1 P1 F6 89.0(4) . . ?
F3 P1 F2 89.4(4) . . ?
F3 P1 F4 90.9(4) . . ?
F3 P1 F5 178.3(4) . . ?
F3 P1 F6 89.1(4) . . ?
F4 P1 F2 89.2(4) . . ?
F4 P1 F5 90.2(4) . . ?
F4 P1 F6 178.8(4) . . ?
F5 P1 F2 89.2(4) . . ?
F5 P1 F6 89.8(3) . . ?
F6 P1 F2 89.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 N2 C3 -175.5(7) . . . . ?
Ir1 N1 N2 C4 3.3(10) . . . . ?
Ir1 N1 C1 C2 175.3(8) . . . . ?
Ir1 N3 N4 C15 7.4(9) . . . . ?
Ir1 N3 N4 C16 -174.4(6) . . . . ?
Ir1 N3 C18 C17 173.1(7) . . . . ?
Ir1 N5 C24 C23 4.7(9) . . . . ?
Ir1 N5 C24 C25 -175.9(7) . . . . ?
Ir1 N5 C28 C27 176.3(6) . . . . ?
Ir1 N6 C19 C20 -172.5(7) . . . . ?
Ir1 N6 C23 C22 173.5(7) . . . . ?
Ir1 N6 C23 C24 -5.7(10) . . . . ?
Ir1 C10 C11 C12 179.4(7) . . . . ?
Ir1 C10 C15 N4 0.4(10) . . . . ?
Ir1 C10 C15 C14 -178.9(7) . . . . ?
N1 N2 C3 C2 -1.8(13) . . . . ?
N1 N2 C4 C5 177.5(9) . . . . ?
N1 N2 C4 C9 -2.5(12) . . . . ?
N1 C1 C2 C3 0.0(13) . . . . ?
N2 N1 C1 C2 -1.0(11) . . . . ?
N2 C4 C5 C6 -179.9(9) . . . . ?
N2 C4 C9 Ir1 0.5(11) . . . . ?
N2 C4 C9 C8 179.8(8) . . . . ?
N3 N4 C15 C10 -5.1(11) . . . . ?
N3 N4 C15 C14 174.1(8) . . . . ?
N3 N4 C16 C17 -0.8(10) . . . . ?
N4 N3 C18 C17 1.5(10) . . . . ?
N4 C16 C17 C18 1.7(11) . . . . ?
N5 C24 C25 C26 -0.7(13) . . . . ?
N5 C24 C25 C30 178.0(8) . . . . ?
N6 C19 C20 C21 2.0(16) . . . . ?
N6 C23 C24 N5 0.7(12) . . . . ?
N6 C23 C24 C25 -178.8(8) . . . . ?
C1 N1 N2 C3 1.7(11) . . . . ?
C1 N1 N2 C4 -179.4(8) . . . . ?
C1 C2 C3 N2 1.1(13) . . . . ?
C3 N2 C4 C5 -4.0(18) . . . . ?
C3 N2 C4 C9 176.0(11) . . . . ?
C4 N2 C3 C2 179.7(11) . . . . ?
C4 C5 C6 C7 0.3(16) . . . . ?
C5 C4 C9 Ir1 -179.5(8) . . . . ?
C5 C4 C9 C8 -0.2(14) . . . . ?
C5 C6 C7 C8 -0.5(16) . . . . ?
C6 C7 C8 C9 0.3(15) . . . . ?
C7 C8 C9 Ir1 179.2(7) . . . . ?
C7 C8 C9 C4 0.0(14) . . . . ?
C9 C4 C5 C6 0.1(16) . . . . ?
C10 C11 C12 C13 -1.0(14) . . . . ?
C11 C10 C15 N4 179.4(7) . . . . ?
C11 C10 C15 C14 0.2(13) . . . . ?
C11 C12 C13 C14 0.9(14) . . . . ?
C12 C13 C14 C15 -0.3(14) . . . . ?
C13 C14 C15 N4 -179.5(8) . . . . ?
C13 C14 C15 C10 -0.3(14) . . . . ?
C15 N4 C16 C17 176.9(9) . . . . ?
C15 C10 C11 C12 0.5(13) . . . . ?
C16 N4 C15 C10 177.2(9) . . . . ?
C16 N4 C15 C14 -3.5(15) . . . . ?
C16 C17 C18 N3 -2.0(11) . . . . ?
C18 N3 N4 C15 -178.6(7) . . . . ?
C18 N3 N4 C16 -0.4(10) . . . . ?
C19 N6 C23 C22 0.5(13) . . . . ?
C19 N6 C23 C24 -178.7(8) . . . . ?
C19 C20 C21 C22 -2.8(16) . . . . ?
C20 C21 C22 C23 2.5(15) . . . . ?
C20 C21 C22 C29 -179.3(10) . . . . ?
C21 C22 C23 N6 -1.4(14) . . . . ?
C21 C22 C23 C24 177.8(9) . . . . ?
C21 C22 C29 C30 -178.6(10) . . . . ?
C22 C23 C24 N5 -178.5(8) . . . . ?
C22 C23 C24 C25 2.0(13) . . . . ?
C22 C29 C30 C25 -0.2(16) . . . . ?
C23 N6 C19 C20 -0.8(14) . . . . ?
C23 C22 C29 C30 -0.4(15) . . . . ?
C23 C24 C25 C26 178.7(8) . . . . ?
C23 C24 C25 C30 -2.6(13) . . . . ?
C24 N5 C28 C27 -1.3(13) . . . . ?
C24 C25 C26 C27 -1.4(13) . . . . ?
C24 C25 C30 C29 1.7(15) . . . . ?
C25 C26 C27 C28 2.2(13) . . . . ?
C26 C25 C30 C29 -179.7(10) . . . . ?
C26 C27 C28 N5 -0.8(14) . . . . ?
C28 N5 C24 C23 -177.4(8) . . . . ?
C28 N5 C24 C25 2.1(12) . . . . ?
C29 C22 C23 N6 -179.7(9) . . . . ?
C29 C22 C23 C24 -0.5(14) . . . . ?
C30 C25 C26 C27 180.0(9) . . . . ?
Ir2 N7 N8 C33 174.2(6) . . . . ?
Ir2 N7 N8 C34 -7.8(9) . . . . ?
Ir2 N7 C31 C32 -172.2(7) . . . . ?
Ir2 N9 N10 C45 -4.0(10) . . . . ?
Ir2 N9 N10 C46 176.5(7) . . . . ?
Ir2 N9 C48 C47 -175.1(8) . . . . ?
Ir2 N11 C54 C53 5.1(11) . . . . ?
Ir2 N11 C54 C55 -175.0(7) . . . . ?
Ir2 N11 C58 C57 172.1(7) . . . . ?
Ir2 N12 C49 C50 -177.3(7) . . . . ?
Ir2 N12 C53 C52 176.2(7) . . . . ?
Ir2 N12 C53 C54 -3.4(10) . . . . ?
Ir2 C40 C41 C42 -177.9(8) . . . . ?
Ir2 C40 C45 N10 -2.8(11) . . . . ?
Ir2 C40 C45 C44 177.7(8) . . . . ?
N7 N8 C33 C32 0.2(11) . . . . ?
N7 N8 C34 C35 -175.0(8) . . . . ?
N7 N8 C34 C39 4.8(11) . . . . ?
N7 C31 C32 C33 1.1(12) . . . . ?
N8 N7 C31 C32 -0.9(11) . . . . ?
N8 C34 C35 C36 178.9(9) . . . . ?
N8 C34 C39 Ir2 0.5(10) . . . . ?
N8 C34 C39 C38 -177.5(8) . . . . ?
N9 N10 C45 C40 4.5(12) . . . . ?
N9 N10 C45 C44 -176.0(9) . . . . ?
N9 N10 C46 C47 -0.2(12) . . . . ?
N10 N9 C48 C47 0.3(11) . . . . ?
N10 C46 C47 C48 0.3(13) . . . . ?
N11 C54 C55 C56 1.3(15) . . . . ?
N11 C54 C55 C60 179.8(9) . . . . ?
N12 C49 C50 C51 0.2(15) . . . . ?
N12 C53 C54 N11 -1.1(13) . . . . ?
N12 C53 C54 C55 179.0(8) . . . . ?
C31 N7 N8 C33 0.4(10) . . . . ?
C31 N7 N8 C34 178.5(8) . . . . ?
C31 C32 C33 N8 -0.8(11) . . . . ?
C33 N8 C34 C35 2.5(16) . . . . ?
C33 N8 C34 C39 -177.7(9) . . . . ?
C34 N8 C33 C32 -177.4(9) . . . . ?
C34 C35 C36 C37 0.1(16) . . . . ?
C35 C34 C39 Ir2 -179.8(8) . . . . ?
C35 C34 C39 C38 2.2(13) . . . . ?
C35 C36 C37 C38 -0.8(16) . . . . ?
C36 C37 C38 C39 2.3(15) . . . . ?
C37 C38 C39 Ir2 179.4(7) . . . . ?
C37 C38 C39 C34 -2.9(13) . . . . ?
C39 C34 C35 C36 -0.9(15) . . . . ?
C40 C41 C42 C43 0.7(16) . . . . ?
C41 C40 C45 N10 179.3(8) . . . . ?
C41 C40 C45 C44 -0.1(15) . . . . ?
C41 C42 C43 C44 -0.4(16) . . . . ?
C42 C43 C44 C45 -0.2(15) . . . . ?
C43 C44 C45 N10 -179.0(9) . . . . ?
C43 C44 C45 C40 0.4(15) . . . . ?
C45 N10 C46 C47 -179.4(10) . . . . ?
C45 C40 C41 C42 -0.4(14) . . . . ?
C46 N10 C45 C40 -176.2(11) . . . . ?
C46 N10 C45 C44 3.3(17) . . . . ?
C46 C47 C48 N9 -0.4(12) . . . . ?
C48 N9 N10 C45 179.3(8) . . . . ?
C48 N9 N10 C46 -0.1(11) . . . . ?
C49 N12 C53 C52 -2.9(13) . . . . ?
C49 N12 C53 C54 177.5(8) . . . . ?
C49 C50 C51 C52 -0.7(14) . . . . ?
C50 C51 C52 C53 -0.5(14) . . . . ?
C50 C51 C52 C59 -179.0(9) . . . . ?
C51 C52 C53 N12 2.4(14) . . . . ?
C51 C52 C53 C54 -178.0(9) . . . . ?
C51 C52 C59 C60 179.1(10) . . . . ?
C52 C53 C54 N11 179.2(9) . . . . ?
C52 C53 C54 C55 -0.6(14) . . . . ?
C52 C59 C60 C55 -1.6(17) . . . . ?
C53 N12 C49 C50 1.6(13) . . . . ?
C53 C52 C59 C60 0.7(15) . . . . ?
C53 C54 C55 C56 -178.9(9) . . . . ?
C53 C54 C55 C60 -0.3(14) . . . . ?
C54 N11 C58 C57 -1.6(14) . . . . ?
C54 C55 C56 C57 -0.3(15) . . . . ?
C54 C55 C60 C59 1.5(16) . . . . ?
C55 C56 C57 C58 -1.4(16) . . . . ?
C56 C55 C60 C59 179.9(11) . . . . ?
C56 C57 C58 N11 2.5(16) . . . . ?
C58 N11 C54 C53 179.8(8) . . . . ?
C58 N11 C54 C55 -0.4(14) . . . . ?
C59 C52 C53 N12 -179.1(9) . . . . ?
C59 C52 C53 C54 0.5(14) . . . . ?
C60 C55 C56 C57 -178.8(10) . . . . ?

# start Validation Reply Form
_vrf_CHEMW03_mw243_sq_s          
;
SQUEEZE was used to to eliminate disordered CH2Cl2 solvent in the
lattice.  The results suggest 3 molecules of solvent in the asymmetric
unit, this this amount was added to the empirical formula.
;
_vrf_PLAT051_mw243_sq_s          
;
SQUEEZE was used to to eliminate disordered CH2Cl2 solvent in the
lattice.  The results suggest 3 molecules of solvent in the asymmetric
unit, this this amount was added to the empirical formula.
;
_vrf_PLAT112_mw243_sq_s          
;
There appears to be some pseudo-symmetry, however the disordered counterions
and solvent prevent any true additional symmetry.
;
_olex2_submission_special_instructions 'No special instructions were received'
