# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1536092'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
Bis(1-(2,6-bis(trifluoromethyl)pyridin-4-yl)isoquinoline)(tetraphenylimidodiphosphinate)iridium(III)

_chemical_name_common            (tnt-iq)2Irtpip
_chemical_melting_point          331?ae
_chemical_formula_moiety         C56H34F12IrN5O2P2
_chemical_formula_sum            'C56 H34 F12 Ir N5 O2 P2'
_chemical_formula_weight         1291.02

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   16.5420(13)
_cell_length_b                   13.6955(11)
_cell_length_c                   23.0919(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4996(13)
_cell_angle_gamma                90.00
_cell_volume                     5186.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4257
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   SADABS;Bruker,2000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34646
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11899
_reflns_number_gt                9788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+8.9776P] 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         11899
_refine_ls_number_parameters     691
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.241511(10) 0.950458(12) 0.405735(7) 0.03340(7) Uani 1 1 d . . .
P1 P 0.30364(8) 0.78249(10) 0.31903(6) 0.0438(3) Uani 1 1 d . . .
P2 P 0.35124(8) 0.97591(11) 0.29750(6) 0.0466(3) Uani 1 1 d . . .
O2 O 0.3370(2) 1.0063(2) 0.35851(15) 0.0458(8) Uani 1 1 d . . .
O1 O 0.2545(2) 0.8081(2) 0.36808(14) 0.0422(7) Uani 1 1 d . . .
N1AA N 0.3231(3) 0.8680(4) 0.27755(19) 0.0607(12) Uani 1 1 d . . .
C51 C 0.2444(3) 0.6935(3) 0.27385(19) 0.0598(14) Uani 1 1 d GDU . .
C56 C 0.2163(3) 0.6108(4) 0.29981(19) 0.094(2) Uani 1 1 d GDU . .
H56 H 0.2293 0.6009 0.3398 0.113 Uiso 1 1 calc R . .
C55 C 0.1688(4) 0.5429(4) 0.2660(3) 0.115(3) Uani 1 1 d GDU . .
H55 H 0.1499 0.4875 0.2834 0.139 Uiso 1 1 calc R . .
C54 C 0.1493(4) 0.5577(5) 0.2063(3) 0.120(4) Uani 1 1 d GDU . .
H54 H 0.1175 0.5123 0.1837 0.144 Uiso 1 1 calc R . .
C53 C 0.1774(5) 0.6404(5) 0.1803(2) 0.158(5) Uani 1 1 d GDU . .
H53 H 0.1644 0.6504 0.1404 0.190 Uiso 1 1 calc R . .
C52 C 0.2250(4) 0.7083(4) 0.2141(2) 0.127(4) Uani 1 1 d GDU . .
H52 H 0.2438 0.7637 0.1967 0.152 Uiso 1 1 calc R . .
F12 F 0.0527(2) 1.0429(2) 0.42466(17) 0.0636(9) Uani 1 1 d . . .
F10 F -0.0476(2) 0.9546(3) 0.44265(18) 0.0745(11) Uani 1 1 d . . .
F11 F 0.0083(2) 0.9293(3) 0.36531(16) 0.0737(10) Uani 1 1 d . . .
N2 N 0.0422(3) 0.8144(4) 0.4828(2) 0.0620(12) Uani 1 1 d . . .
C15 C 0.0246(3) 0.9517(4) 0.4224(3) 0.0525(13) Uani 1 1 d . . .
C14 C 0.1677(3) 0.8817(3) 0.45433(19) 0.0388(9) Uani 1 1 d . . .
C13 C 0.0822(3) 0.8797(4) 0.4546(2) 0.0460(11) Uani 1 1 d . . .
N1 N 0.3256(2) 0.8968(3) 0.46966(16) 0.0392(8) Uani 1 1 d . . .
C9 C 0.3009(3) 0.8228(4) 0.5008(2) 0.0512(12) Uani 1 1 d . . .
C1 C 0.4061(3) 0.9216(4) 0.4754(2) 0.0526(12) Uani 1 1 d . . .
H1 H 0.4209 0.9736 0.4532 0.063 Uiso 1 1 calc R . .
C2 C 0.4631(3) 0.8785(4) 0.5092(2) 0.0520(13) Uani 1 1 d . . .
H2 H 0.5168 0.9000 0.5123 0.062 Uiso 1 1 calc R . .
C10 C 0.2109(3) 0.8128(4) 0.4932(2) 0.0488(12) Uani 1 1 d . . .
C8 C 0.3606(4) 0.7678(6) 0.5366(3) 0.087(2) Uani 1 1 d U . .
C11 C 0.1682(4) 0.7474(5) 0.5230(3) 0.0678(16) Uani 1 1 d . . .
H11 H 0.1960 0.7028 0.5487 0.081 Uiso 1 1 calc RD . .
C12 C 0.0855(4) 0.7484(5) 0.5148(3) 0.0760(19) Uani 1 1 d . . .
N3 N 0.1632(2) 0.9978(3) 0.33678(16) 0.0375(8) Uani 1 1 d . . .
F6 F 0.2410(3) 1.0112(3) 0.54825(16) 0.0844(11) Uani 1 1 d . . .
C18 C 0.0882(3) 0.9667(4) 0.2450(2) 0.0436(11) Uani 1 1 d . . .
H18 H 0.0708 0.9228 0.2152 0.052 Uiso 1 1 calc R . .
C25 C 0.1499(3) 1.0940(4) 0.3331(2) 0.0466(11) Uani 1 1 d . . .
F5 F 0.3606(3) 1.0727(4) 0.5460(2) 0.1050(15) Uani 1 1 d . . .
C24 C 0.0958(3) 1.1304(4) 0.2845(3) 0.0575(14) Uani 1 1 d . . .
C19 C 0.0700(3) 1.0621(5) 0.2397(3) 0.0600(15) Uani 1 1 d . . .
C17 C 0.1305(3) 0.9380(4) 0.2928(2) 0.0445(11) Uani 1 1 d . . .
H17 H 0.1395 0.8713 0.2976 0.053 Uiso 1 1 calc R . .
C26 C 0.1913(3) 1.1472(4) 0.3830(3) 0.0527(12) Uani 1 1 d . . .
N4 N 0.2572(4) 1.2365(4) 0.4868(3) 0.0807(17) Uani 1 1 d . . .
C29 C 0.2531(4) 1.1414(4) 0.4827(3) 0.0614(15) Uani 1 1 d . . .
C31 C 0.2810(5) 1.0941(6) 0.5403(3) 0.079(2) Uani 1 1 d . . .
C30 C 0.2271(3) 1.0877(4) 0.4310(2) 0.0456(11) Uani 1 1 d . . .
C23 C 0.0655(4) 1.2270(5) 0.2781(3) 0.078(2) Uani 1 1 d . . .
H23 H 0.0772 1.2714 0.3085 0.093 Uiso 1 1 calc R . .
C27 C 0.1997(4) 1.2481(4) 0.3871(3) 0.0711(17) Uani 1 1 d . . .
H27 H 0.1823 1.2879 0.3553 0.085 Uiso 1 1 calc R . .
C3 C 0.4421(4) 0.8014(6) 0.5399(3) 0.081(2) Uani 1 1 d U . .
C28 C 0.2349(5) 1.2882(5) 0.4400(4) 0.079(2) Uani 1 1 d . . .
C20 C 0.0230(4) 1.0954(7) 0.1880(3) 0.085(2) Uani 1 1 d . . .
H20 H 0.0082 1.0520 0.1575 0.102 Uiso 1 1 calc R . .
C22 C 0.0203(5) 1.2546(7) 0.2286(5) 0.103(3) Uani 1 1 d . . .
H22 H 0.0023 1.3189 0.2250 0.124 Uiso 1 1 calc R . .
C21 C -0.0007(5) 1.1911(7) 0.1826(4) 0.101(3) Uani 1 1 d . . .
H21 H -0.0308 1.2132 0.1482 0.121 Uiso 1 1 calc R . .
C4 C 0.5052(6) 0.7515(9) 0.5749(4) 0.123(3) Uani 1 1 d U . .
H4 H 0.5584 0.7746 0.5770 0.148 Uiso 1 1 calc R . .
C7 C 0.3524(6) 0.6689(8) 0.5597(5) 0.146(4) Uani 1 1 d U . .
H7 H 0.3017 0.6389 0.5519 0.176 Uiso 1 1 calc RD . .
C33 C 0.2992(4) 1.0583(6) 0.2441(3) 0.074(2) Uani 1 1 d U . .
C39 C 0.4573(3) 0.9925(4) 0.2915(2) 0.0524(12) Uani 1 1 d DU . .
F1 F 0.1991(8) 1.4465(4) 0.4111(5) 0.224(6) Uani 1 1 d . . .
C38 C 0.3020(5) 1.1557(7) 0.2543(5) 0.108(3) Uani 1 1 d U . .
H38 H 0.3316 1.1792 0.2884 0.130 Uiso 1 1 calc R . .
F3 F 0.3150(8) 1.4226(6) 0.4368(10) 0.330(11) Uani 1 1 d . . .
C34 C 0.2592(5) 1.0221(9) 0.1913(4) 0.103(3) Uani 1 1 d U . .
H34 H 0.2580 0.9549 0.1854 0.124 Uiso 1 1 calc R . .
C40 C 0.4869(6) 0.9803(10) 0.2413(5) 0.133(4) Uani 1 1 d U . .
H40 H 0.4500 0.9659 0.2085 0.160 Uiso 1 1 calc R . .
F2 F 0.2361(13) 1.4318(5) 0.4930(5) 0.296(9) Uani 1 1 d . . .
F4 F 0.2705(4) 1.1510(4) 0.58462(19) 0.129(2) Uani 1 1 d . . .
F8 F 0.0782(5) 0.6113(7) 0.5729(5) 0.254(6) Uani 1 1 d . . .
F7 F -0.0117(7) 0.7119(7) 0.5756(6) 0.241(6) Uani 1 1 d . . .
C32 C 0.2492(10) 1.3953(7) 0.4462(6) 0.133(4) Uani 1 1 d . . .
C16 C 0.0385(6) 0.6751(10) 0.5472(9) 0.156(6) Uani 1 1 d . . .
F9 F -0.0112(8) 0.6268(8) 0.5082(6) 0.261(7) Uani 1 1 d . . .
C45 C 0.3958(3) 0.7234(4) 0.3526(3) 0.0653(17) Uani 1 1 d . . .
C42 C 0.6207(5) 1.0081(8) 0.2798(5) 0.104(3) Uani 1 1 d U . .
H42 H 0.6765 1.0036 0.2780 0.125 Uiso 1 1 calc R . .
C50 C 0.3949(6) 0.6681(7) 0.4020(4) 0.104(3) Uani 1 1 d . . .
H50 H 0.3460 0.6571 0.4167 0.125 Uiso 1 1 calc R . .
C36 C 0.2244(7) 1.1746(10) 0.1621(6) 0.126(4) Uani 1 1 d U . .
H36 H 0.1981 1.2145 0.1330 0.152 Uiso 1 1 calc R . .
C46 C 0.4678(5) 0.7362(7) 0.3309(5) 0.120(4) Uani 1 1 d . . .
H46 H 0.4689 0.7720 0.2968 0.145 Uiso 1 1 calc R . .
C37 C 0.2578(7) 1.2265(9) 0.2112(6) 0.135(4) Uani 1 1 d U . .
H37 H 0.2536 1.2935 0.2166 0.162 Uiso 1 1 calc R . .
C44 C 0.5102(6) 1.0269(9) 0.3349(4) 0.122(3) Uani 1 1 d DU . .
H44 H 0.4917 1.0453 0.3697 0.146 Uiso 1 1 calc R . .
C35 C 0.2217(7) 1.0813(11) 0.1476(5) 0.137(4) Uani 1 1 d U . .
H35 H 0.1970 1.0580 0.1118 0.165 Uiso 1 1 calc R . .
C41 C 0.5677(7) 0.9874(10) 0.2341(6) 0.139(4) Uani 1 1 d U . .
H41 H 0.5845 0.9778 0.1976 0.167 Uiso 1 1 calc R . .
C43 C 0.5922(6) 1.0362(10) 0.3298(5) 0.138(4) Uani 1 1 d U . .
H43 H 0.6279 1.0617 0.3605 0.165 Uiso 1 1 calc R . .
C49 C 0.4677(9) 0.6280(10) 0.4303(6) 0.155(5) Uani 1 1 d . . .
H49 H 0.4666 0.5894 0.4633 0.186 Uiso 1 1 calc R . .
C48 C 0.5375(9) 0.6448(13) 0.4103(9) 0.189(9) Uani 1 1 d . . .
H48 H 0.5856 0.6216 0.4311 0.226 Uiso 1 1 calc R . .
C47 C 0.5409(6) 0.6958(11) 0.3595(9) 0.173(7) Uani 1 1 d . . .
H47 H 0.5899 0.7036 0.3444 0.208 Uiso 1 1 calc R . .
C5 C 0.4904(9) 0.6729(12) 0.6045(7) 0.183(6) Uani 1 1 d U . .
H5 H 0.5293 0.6507 0.6343 0.219 Uiso 1 1 calc R . .
C6 C 0.4118(9) 0.6187(11) 0.5908(6) 0.167(5) Uani 1 1 d U . .
H6 H 0.4050 0.5549 0.6031 0.200 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 C30 1.992(5) . ?
Ir1 C14 1.999(4) . ?
Ir1 N3 2.024(4) . ?
Ir1 N1 2.029(4) . ?
Ir1 O1 2.157(3) . ?
Ir1 O2 2.173(3) . ?
P1 O1 1.519(3) . ?
P1 N1AA 1.573(5) . ?
P1 C51 1.807(4) . ?
P1 C45 1.809(6) . ?
P2 O2 1.517(4) . ?
P2 N1AA 1.599(5) . ?
P2 C39 1.792(5) . ?
P2 C33 1.805(6) . ?
C51 C56 1.3900 . ?
C51 C52 1.3900 . ?
C56 C55 1.3900 . ?
C56 H56 0.9300 . ?
C55 C54 1.3900 . ?
C55 H55 0.9300 . ?
C54 C53 1.3900 . ?
C54 H54 0.9300 . ?
C53 C52 1.3900 . ?
C53 H53 0.9300 . ?
C52 H52 0.9300 . ?
F12 C15 1.331(6) . ?
F10 C15 1.338(6) . ?
F11 C15 1.346(7) . ?
N2 C12 1.318(8) . ?
N2 C13 1.331(7) . ?
C15 C13 1.500(7) . ?
C14 C13 1.416(6) . ?
C14 C10 1.428(7) . ?
N1 C9 1.336(6) . ?
N1 C1 1.363(6) . ?
C9 C8 1.420(8) . ?
C9 C10 1.482(7) . ?
C1 C2 1.286(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(9) . ?
C2 H2 0.9300 . ?
C10 C11 1.380(8) . ?
C8 C3 1.418(10) . ?
C8 C7 1.468(12) . ?
C11 C12 1.356(9) . ?
C11 H11 0.9300 . ?
C12 C16 1.525(11) . ?
N3 C25 1.337(6) . ?
N3 C17 1.360(6) . ?
F6 C31 1.338(9) . ?
C18 C17 1.288(7) . ?
C18 C19 1.343(8) . ?
C18 H18 0.9300 . ?
C25 C24 1.430(7) . ?
C25 C26 1.458(8) . ?
F5 C31 1.339(9) . ?
C24 C23 1.414(8) . ?
C24 C19 1.419(9) . ?
C19 C20 1.412(8) . ?
C17 H17 0.9300 . ?
C26 C27 1.391(8) . ?
C26 C30 1.437(8) . ?
N4 C28 1.305(10) . ?
N4 C29 1.307(8) . ?
C29 C30 1.420(7) . ?
C29 C31 1.497(10) . ?
C31 F4 1.315(7) . ?
C23 C22 1.337(11) . ?
C23 H23 0.9300 . ?
C27 C28 1.395(10) . ?
C27 H27 0.9300 . ?
C3 C4 1.409(10) . ?
C28 C32 1.489(11) . ?
C20 C21 1.370(12) . ?
C20 H20 0.9300 . ?
C22 C21 1.383(13) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C4 C5 1.316(16) . ?
C4 H4 0.9300 . ?
C7 C6 1.331(14) . ?
C7 H7 0.9300 . ?
C33 C38 1.354(12) . ?
C33 C34 1.399(12) . ?
C39 C40 1.326(11) . ?
C39 C44 1.329(10) . ?
F1 C32 1.288(14) . ?
C38 C37 1.508(13) . ?
C38 H38 0.9300 . ?
F3 C32 1.197(17) . ?
C34 C35 1.377(13) . ?
C34 H34 0.9300 . ?
C40 C41 1.373(13) . ?
C40 H40 0.9300 . ?
F2 C32 1.234(17) . ?
F8 C16 1.203(12) . ?
F7 C16 1.230(17) . ?
C16 F9 1.32(2) . ?
C45 C46 1.362(11) . ?
C45 C50 1.371(11) . ?
C42 C41 1.311(14) . ?
C42 C43 1.359(15) . ?
C42 H42 0.9300 . ?
C50 C49 1.405(12) . ?
C50 H50 0.9300 . ?
C36 C35 1.320(17) . ?
C36 C37 1.390(16) . ?
C36 H36 0.9300 . ?
C46 C47 1.412(15) . ?
C46 H46 0.9300 . ?
C37 H37 0.9300 . ?
C44 C43 1.383(13) . ?
C44 H44 0.9300 . ?
C35 H35 0.9300 . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C49 C48 1.32(2) . ?
C49 H49 0.9300 . ?
C48 C47 1.37(2) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?
C5 C6 1.494(18) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Ir1 C14 100.1(2) . . ?
C30 Ir1 N3 80.72(18) . . ?
C14 Ir1 N3 102.55(17) . . ?
C30 Ir1 N1 103.05(19) . . ?
C14 Ir1 N1 80.32(17) . . ?
N3 Ir1 N1 174.88(15) . . ?
C30 Ir1 O1 173.31(17) . . ?
C14 Ir1 O1 84.29(15) . . ?
N3 Ir1 O1 93.43(14) . . ?
N1 Ir1 O1 82.58(14) . . ?
C30 Ir1 O2 86.38(18) . . ?
C14 Ir1 O2 170.16(16) . . ?
N3 Ir1 O2 85.71(14) . . ?
N1 Ir1 O2 91.05(14) . . ?
O1 Ir1 O2 89.94(13) . . ?
O1 P1 N1AA 117.0(2) . . ?
O1 P1 C51 106.5(2) . . ?
N1AA P1 C51 106.8(2) . . ?
O1 P1 C45 106.7(3) . . ?
N1AA P1 C45 111.5(3) . . ?
C51 P1 C45 108.0(2) . . ?
O2 P2 N1AA 116.6(2) . . ?
O2 P2 C39 108.0(2) . . ?
N1AA P2 C39 110.2(3) . . ?
O2 P2 C33 110.2(3) . . ?
N1AA P2 C33 106.6(3) . . ?
C39 P2 C33 104.6(3) . . ?
P2 O2 Ir1 125.5(2) . . ?
P1 O1 Ir1 126.89(19) . . ?
P1 N1AA P2 126.0(3) . . ?
C56 C51 C52 120.0 . . ?
C56 C51 P1 119.2(3) . . ?
C52 C51 P1 120.8(3) . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C12 N2 C13 117.8(5) . . ?
F12 C15 F10 106.3(4) . . ?
F12 C15 F11 106.1(5) . . ?
F10 C15 F11 106.0(4) . . ?
F12 C15 C13 113.6(4) . . ?
F10 C15 C13 112.6(5) . . ?
F11 C15 C13 111.7(4) . . ?
C13 C14 C10 113.7(4) . . ?
C13 C14 Ir1 134.1(4) . . ?
C10 C14 Ir1 111.9(3) . . ?
N2 C13 C14 125.2(5) . . ?
N2 C13 C15 111.1(4) . . ?
C14 C13 C15 123.7(5) . . ?
C9 N1 C1 120.0(4) . . ?
C9 N1 Ir1 115.9(3) . . ?
C1 N1 Ir1 123.3(3) . . ?
N1 C9 C8 118.5(5) . . ?
N1 C9 C10 112.4(4) . . ?
C8 C9 C10 129.1(5) . . ?
C2 C1 N1 125.0(5) . . ?
C2 C1 H1 117.5 . . ?
N1 C1 H1 117.5 . . ?
C1 C2 C3 117.5(5) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C11 C10 C14 119.8(5) . . ?
C11 C10 C9 125.0(5) . . ?
C14 C10 C9 115.1(4) . . ?
C3 C8 C9 116.3(6) . . ?
C3 C8 C7 114.3(7) . . ?
C9 C8 C7 127.7(7) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N2 C12 C11 123.4(6) . . ?
N2 C12 C16 116.9(7) . . ?
C11 C12 C16 119.6(7) . . ?
C25 N3 C17 120.0(4) . . ?
C25 N3 Ir1 116.7(3) . . ?
C17 N3 Ir1 123.1(3) . . ?
C17 C18 C19 117.7(5) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
N3 C25 C24 118.3(5) . . ?
N3 C25 C26 112.6(4) . . ?
C24 C25 C26 128.9(5) . . ?
C23 C24 C19 118.2(6) . . ?
C23 C24 C25 125.7(6) . . ?
C19 C24 C25 116.1(5) . . ?
C18 C19 C20 118.9(7) . . ?
C18 C19 C24 122.2(5) . . ?
C20 C19 C24 118.9(6) . . ?
C18 C17 N3 125.0(5) . . ?
C18 C17 H17 117.5 . . ?
N3 C17 H17 117.5 . . ?
C27 C26 C30 118.9(5) . . ?
C27 C26 C25 125.6(6) . . ?
C30 C26 C25 115.5(5) . . ?
C28 N4 C29 118.4(6) . . ?
N4 C29 C30 125.7(6) . . ?
N4 C29 C31 111.1(6) . . ?
C30 C29 C31 123.2(5) . . ?
F4 C31 F6 106.2(7) . . ?
F4 C31 F5 106.3(6) . . ?
F6 C31 F5 107.4(6) . . ?
F4 C31 C29 112.3(6) . . ?
F6 C31 C29 112.9(6) . . ?
F5 C31 C29 111.5(7) . . ?
C29 C30 C26 113.8(5) . . ?
C29 C30 Ir1 134.4(4) . . ?
C26 C30 Ir1 111.2(4) . . ?
C22 C23 C24 120.3(8) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C26 C27 C28 118.5(6) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C2 C3 C4 117.4(7) . . ?
C2 C3 C8 122.4(6) . . ?
C4 C3 C8 120.1(7) . . ?
N4 C28 C27 123.4(6) . . ?
N4 C28 C32 115.5(8) . . ?
C27 C28 C32 121.0(9) . . ?
C21 C20 C19 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C23 C22 C21 122.4(8) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C20 C21 C22 119.4(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C5 C4 C3 121.3(11) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C7 C8 125.2(11) . . ?
C6 C7 H7 117.4 . . ?
C8 C7 H7 117.4 . . ?
C38 C33 C34 120.1(8) . . ?
C38 C33 P2 119.6(7) . . ?
C34 C33 P2 120.2(7) . . ?
C40 C39 C44 115.0(7) . . ?
C40 C39 P2 121.9(6) . . ?
C44 C39 P2 122.8(6) . . ?
C33 C38 C37 121.1(10) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C35 C34 C33 123.1(12) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C39 C40 C41 125.0(11) . . ?
C39 C40 H40 117.5 . . ?
C41 C40 H40 117.5 . . ?
F3 C32 F2 107.5(13) . . ?
F3 C32 F1 103.9(15) . . ?
F2 C32 F1 99.1(13) . . ?
F3 C32 C28 115.2(13) . . ?
F2 C32 C28 116.1(13) . . ?
F1 C32 C28 113.2(10) . . ?
F8 C16 F7 113.5(16) . . ?
F8 C16 F9 102.9(14) . . ?
F7 C16 F9 99.5(10) . . ?
F8 C16 C12 116.1(8) . . ?
F7 C16 C12 114.5(11) . . ?
F9 C16 C12 107.9(14) . . ?
C46 C45 C50 118.8(8) . . ?
C46 C45 P1 120.9(7) . . ?
C50 C45 P1 120.2(6) . . ?
C41 C42 C43 118.3(9) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C45 C50 C49 120.0(11) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C35 C36 C37 134.3(12) . . ?
C35 C36 H36 112.8 . . ?
C37 C36 H36 112.8 . . ?
C45 C46 C47 120.9(12) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C36 C37 C38 108.4(11) . . ?
C36 C37 H37 125.8 . . ?
C38 C37 H37 125.8 . . ?
C39 C44 C43 121.6(10) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C36 C35 C34 112.7(13) . . ?
C36 C35 H35 123.6 . . ?
C34 C35 H35 123.6 . . ?
C42 C41 C40 118.5(10) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C42 C43 C44 120.0(11) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C48 C49 C50 120.4(14) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C48 C47 121.5(12) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C47 C46 118.1(13) . . ?
C48 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C4 C5 C6 120.8(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 114.7(12) . . ?
C7 C6 H6 122.6 . . ?
C5 C6 H6 122.6 . . ?

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
N1AA P2 O2 Ir1 -27.9(4) . . . . ?
C39 P2 O2 Ir1 -152.5(3) . . . . ?
C33 P2 O2 Ir1 93.7(3) . . . . ?
C30 Ir1 O2 P2 -138.3(3) . . . . ?
C14 Ir1 O2 P2 90.1(9) . . . . ?
N3 Ir1 O2 P2 -57.3(3) . . . . ?
N1 Ir1 O2 P2 118.7(3) . . . . ?
O1 Ir1 O2 P2 36.1(3) . . . . ?
N1AA P1 O1 Ir1 -21.8(3) . . . . ?
C51 P1 O1 Ir1 -141.1(2) . . . . ?
C45 P1 O1 Ir1 103.8(3) . . . . ?
C30 Ir1 O1 P1 46.5(15) . . . . ?
C14 Ir1 O1 P1 177.9(3) . . . . ?
N3 Ir1 O1 P1 75.6(3) . . . . ?
N1 Ir1 O1 P1 -101.2(3) . . . . ?
O2 Ir1 O1 P1 -10.1(2) . . . . ?
O1 P1 N1AA P2 42.5(5) . . . . ?
C51 P1 N1AA P2 161.6(4) . . . . ?
C45 P1 N1AA P2 -80.6(4) . . . . ?
O2 P2 N1AA P1 -16.8(5) . . . . ?
C39 P2 N1AA P1 106.7(4) . . . . ?
C33 P2 N1AA P1 -140.3(4) . . . . ?
O1 P1 C51 C56 -52.2(4) . . . . ?
N1AA P1 C51 C56 -177.9(3) . . . . ?
C45 P1 C51 C56 62.1(4) . . . . ?
O1 P1 C51 C52 126.0(3) . . . . ?
N1AA P1 C51 C52 0.2(4) . . . . ?
C45 P1 C51 C52 -119.8(4) . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
P1 C51 C56 C55 178.2(4) . . . . ?
C51 C56 C55 C54 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
P1 C51 C52 C53 -178.2(4) . . . . ?
C30 Ir1 C14 C13 68.2(5) . . . . ?
N3 Ir1 C14 C13 -14.5(5) . . . . ?
N1 Ir1 C14 C13 169.8(5) . . . . ?
O1 Ir1 C14 C13 -106.8(5) . . . . ?
O2 Ir1 C14 C13 -161.1(7) . . . . ?
C30 Ir1 C14 C10 -119.1(4) . . . . ?
N3 Ir1 C14 C10 158.3(3) . . . . ?
N1 Ir1 C14 C10 -17.4(3) . . . . ?
O1 Ir1 C14 C10 66.0(3) . . . . ?
O2 Ir1 C14 C10 11.6(11) . . . . ?
C12 N2 C13 C14 2.8(9) . . . . ?
C12 N2 C13 C15 -177.6(6) . . . . ?
C10 C14 C13 N2 -7.0(7) . . . . ?
Ir1 C14 C13 N2 165.7(4) . . . . ?
C10 C14 C13 C15 173.5(5) . . . . ?
Ir1 C14 C13 C15 -13.9(8) . . . . ?
F12 C15 C13 N2 140.6(5) . . . . ?
F10 C15 C13 N2 19.6(7) . . . . ?
F11 C15 C13 N2 -99.5(5) . . . . ?
F12 C15 C13 C14 -39.8(7) . . . . ?
F10 C15 C13 C14 -160.8(5) . . . . ?
F11 C15 C13 C14 80.1(6) . . . . ?
C30 Ir1 N1 C9 117.4(4) . . . . ?
C14 Ir1 N1 C9 19.1(4) . . . . ?
N3 Ir1 N1 C9 -105.4(17) . . . . ?
O1 Ir1 N1 C9 -66.3(4) . . . . ?
O2 Ir1 N1 C9 -156.1(4) . . . . ?
C30 Ir1 N1 C1 -73.2(4) . . . . ?
C14 Ir1 N1 C1 -171.5(4) . . . . ?
N3 Ir1 N1 C1 63.9(18) . . . . ?
O1 Ir1 N1 C1 103.1(4) . . . . ?
O2 Ir1 N1 C1 13.3(4) . . . . ?
C1 N1 C9 C8 -3.9(8) . . . . ?
Ir1 N1 C9 C8 165.9(5) . . . . ?
C1 N1 C9 C10 174.4(5) . . . . ?
Ir1 N1 C9 C10 -15.8(6) . . . . ?
C9 N1 C1 C2 0.3(9) . . . . ?
Ir1 N1 C1 C2 -168.7(5) . . . . ?
N1 C1 C2 C3 2.1(10) . . . . ?
C13 C14 C10 C11 5.0(7) . . . . ?
Ir1 C14 C10 C11 -169.3(5) . . . . ?
C13 C14 C10 C9 -171.1(5) . . . . ?
Ir1 C14 C10 C9 14.5(6) . . . . ?
N1 C9 C10 C11 -175.2(6) . . . . ?
C8 C9 C10 C11 2.9(11) . . . . ?
N1 C9 C10 C14 0.7(7) . . . . ?
C8 C9 C10 C14 178.8(7) . . . . ?
N1 C9 C8 C3 4.9(11) . . . . ?
C10 C9 C8 C3 -173.1(7) . . . . ?
N1 C9 C8 C7 -159.6(9) . . . . ?
C10 C9 C8 C7 22.4(14) . . . . ?
C14 C10 C11 C12 0.7(10) . . . . ?
C9 C10 C11 C12 176.4(6) . . . . ?
C13 N2 C12 C11 3.9(11) . . . . ?
C13 N2 C12 C16 179.3(10) . . . . ?
C10 C11 C12 N2 -5.6(12) . . . . ?
C10 C11 C12 C16 179.2(11) . . . . ?
C30 Ir1 N3 C25 11.4(3) . . . . ?
C14 Ir1 N3 C25 109.8(3) . . . . ?
N1 Ir1 N3 C25 -126.4(16) . . . . ?
O1 Ir1 N3 C25 -165.3(3) . . . . ?
O2 Ir1 N3 C25 -75.6(3) . . . . ?
C30 Ir1 N3 C17 -174.6(4) . . . . ?
C14 Ir1 N3 C17 -76.2(4) . . . . ?
N1 Ir1 N3 C17 47.5(18) . . . . ?
O1 Ir1 N3 C17 8.7(4) . . . . ?
O2 Ir1 N3 C17 98.4(4) . . . . ?
C17 N3 C25 C24 5.0(7) . . . . ?
Ir1 N3 C25 C24 179.1(4) . . . . ?
C17 N3 C25 C26 -178.2(4) . . . . ?
Ir1 N3 C25 C26 -4.0(5) . . . . ?
N3 C25 C24 C23 170.1(6) . . . . ?
C26 C25 C24 C23 -6.2(10) . . . . ?
N3 C25 C24 C19 -8.9(7) . . . . ?
C26 C25 C24 C19 174.8(5) . . . . ?
C17 C18 C19 C20 -179.5(6) . . . . ?
C17 C18 C19 C24 0.0(9) . . . . ?
C23 C24 C19 C18 -172.4(6) . . . . ?
C25 C24 C19 C18 6.6(8) . . . . ?
C23 C24 C19 C20 7.0(9) . . . . ?
C25 C24 C19 C20 -173.9(6) . . . . ?
C19 C18 C17 N3 -4.8(8) . . . . ?
C25 N3 C17 C18 2.3(8) . . . . ?
Ir1 N3 C17 C18 -171.5(4) . . . . ?
N3 C25 C26 C27 169.1(6) . . . . ?
C24 C25 C26 C27 -14.5(9) . . . . ?
N3 C25 C26 C30 -9.8(6) . . . . ?
C24 C25 C26 C30 166.6(5) . . . . ?
C28 N4 C29 C30 0.9(11) . . . . ?
C28 N4 C29 C31 -180.0(7) . . . . ?
N4 C29 C31 F4 26.6(10) . . . . ?
C30 C29 C31 F4 -154.2(7) . . . . ?
N4 C29 C31 F6 146.6(6) . . . . ?
C30 C29 C31 F6 -34.2(9) . . . . ?
N4 C29 C31 F5 -92.5(7) . . . . ?
C30 C29 C31 F5 86.7(8) . . . . ?
N4 C29 C30 C26 -10.0(9) . . . . ?
C31 C29 C30 C26 170.9(6) . . . . ?
N4 C29 C30 Ir1 160.4(5) . . . . ?
C31 C29 C30 Ir1 -18.7(10) . . . . ?
C27 C26 C30 C29 12.4(8) . . . . ?
C25 C26 C30 C29 -168.7(5) . . . . ?
C27 C26 C30 Ir1 -160.2(5) . . . . ?
C25 C26 C30 Ir1 18.7(6) . . . . ?
C14 Ir1 C30 C29 72.6(6) . . . . ?
N3 Ir1 C30 C29 173.8(6) . . . . ?
N1 Ir1 C30 C29 -9.7(6) . . . . ?
O1 Ir1 C30 C29 -156.8(12) . . . . ?
O2 Ir1 C30 C29 -100.0(6) . . . . ?
C14 Ir1 C30 C26 -116.9(4) . . . . ?
N3 Ir1 C30 C26 -15.7(4) . . . . ?
N1 Ir1 C30 C26 160.8(4) . . . . ?
O1 Ir1 C30 C26 13.8(17) . . . . ?
O2 Ir1 C30 C26 70.5(4) . . . . ?
C19 C24 C23 C22 -6.3(10) . . . . ?
C25 C24 C23 C22 174.7(7) . . . . ?
C30 C26 C27 C28 -6.8(9) . . . . ?
C25 C26 C27 C28 174.4(6) . . . . ?
C1 C2 C3 C4 177.1(8) . . . . ?
C1 C2 C3 C8 -0.7(12) . . . . ?
C9 C8 C3 C2 -2.7(13) . . . . ?
C7 C8 C3 C2 163.8(9) . . . . ?
C9 C8 C3 C4 179.6(9) . . . . ?
C7 C8 C3 C4 -13.9(14) . . . . ?
C29 N4 C28 C27 6.2(12) . . . . ?
C29 N4 C28 C32 -173.9(10) . . . . ?
C26 C27 C28 N4 -3.1(12) . . . . ?
C26 C27 C28 C32 177.0(10) . . . . ?
C18 C19 C20 C21 176.1(7) . . . . ?
C24 C19 C20 C21 -3.4(11) . . . . ?
C24 C23 C22 C21 1.7(14) . . . . ?
C19 C20 C21 C22 -1.2(13) . . . . ?
C23 C22 C21 C20 2.1(15) . . . . ?
C2 C3 C4 C5 -177.2(13) . . . . ?
C8 C3 C4 C5 0.6(18) . . . . ?
C3 C8 C7 C6 11.8(18) . . . . ?
C9 C8 C7 C6 176.5(12) . . . . ?
O2 P2 C33 C38 42.9(7) . . . . ?
N1AA P2 C33 C38 170.3(6) . . . . ?
C39 P2 C33 C38 -72.9(7) . . . . ?
O2 P2 C33 C34 -139.8(6) . . . . ?
N1AA P2 C33 C34 -12.5(7) . . . . ?
C39 P2 C33 C34 104.3(6) . . . . ?
O2 P2 C39 C40 -173.7(8) . . . . ?
N1AA P2 C39 C40 57.9(9) . . . . ?
C33 P2 C39 C40 -56.4(9) . . . . ?
O2 P2 C39 C44 -0.7(8) . . . . ?
N1AA P2 C39 C44 -129.0(8) . . . . ?
C33 P2 C39 C44 116.7(8) . . . . ?
C34 C33 C38 C37 4.0(12) . . . . ?
P2 C33 C38 C37 -178.7(6) . . . . ?
C38 C33 C34 C35 0.3(13) . . . . ?
P2 C33 C34 C35 -176.9(8) . . . . ?
C44 C39 C40 C41 9.5(18) . . . . ?
P2 C39 C40 C41 -176.9(11) . . . . ?
N4 C28 C32 F3 88(2) . . . . ?
C27 C28 C32 F3 -92.1(18) . . . . ?
N4 C28 C32 F2 -39(2) . . . . ?
C27 C28 C32 F2 141.0(14) . . . . ?
N4 C28 C32 F1 -152.6(13) . . . . ?
C27 C28 C32 F1 27.3(19) . . . . ?
N2 C12 C16 F8 174.9(15) . . . . ?
C11 C12 C16 F8 -10(2) . . . . ?
N2 C12 C16 F7 -50(2) . . . . ?
C11 C12 C16 F7 125.8(14) . . . . ?
N2 C12 C16 F9 60.1(16) . . . . ?
C11 C12 C16 F9 -124.3(12) . . . . ?
O1 P1 C45 C46 -145.3(6) . . . . ?
N1AA P1 C45 C46 -16.4(7) . . . . ?
C51 P1 C45 C46 100.6(7) . . . . ?
O1 P1 C45 C50 31.9(6) . . . . ?
N1AA P1 C45 C50 160.8(6) . . . . ?
C51 P1 C45 C50 -82.2(6) . . . . ?
C46 C45 C50 C49 1.8(13) . . . . ?
P1 C45 C50 C49 -175.5(8) . . . . ?
C50 C45 C46 C47 -1.8(15) . . . . ?
P1 C45 C46 C47 175.4(9) . . . . ?
C35 C36 C37 C38 2.6(19) . . . . ?
C33 C38 C37 C36 -5.1(12) . . . . ?
C40 C39 C44 C43 -8.5(16) . . . . ?
P2 C39 C44 C43 178.0(9) . . . . ?
C37 C36 C35 C34 1(2) . . . . ?
C33 C34 C35 C36 -2.9(15) . . . . ?
C43 C42 C41 C40 -10(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C41 C42 C43 C44 10.9(19) . . . . ?
C39 C44 C43 C42 -1.3(19) . . . . ?
C45 C50 C49 C48 1.4(18) . . . . ?
C50 C49 C48 C47 -5(3) . . . . ?
C49 C48 C47 C46 4(3) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C3 C4 C5 C6 16(2) . . . . ?
C8 C7 C6 C5 3(2) . . . . ?
C4 C5 C6 C7 -18(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1536093'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
Bis(4-(2,6-bis(trifluoromethyl)pyridin-4-yl)quinazoline)(tetraphenylimidodiphosphinate)iridium(III)

_chemical_name_common            (tnt-qzl)2Irtpip
_chemical_melting_point          343?ae
_chemical_formula_moiety         'C54 H34 F12 Ir N7 O2 P2'
_chemical_formula_sum            'C54 H34 F12 Ir N7 O2 P2'
_chemical_formula_weight         1295.02

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   21.9704(9)
_cell_length_b                   16.6574(7)
_cell_length_c                   13.7024(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5014.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4257
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   SADABS;Bruker,2000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45075
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.51
_reflns_number_total             11446
_reflns_number_gt                9606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0173P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_number_reflns         11446
_refine_ls_number_parameters     704
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.100551(6) 0.212166(7) 0.08729(2) 0.01652(4) Uani 1 1 d . . .
C4BA C 0.03429(18) 0.3609(2) 0.1015(3) 0.0188(10) Uani 1 1 d . . .
C17 C 0.07402(19) 0.4970(2) 0.0912(5) 0.0247(8) Uani 1 1 d U . .
C6BA C 0.02359(17) 0.4455(2) 0.0898(5) 0.0202(8) Uani 1 1 d . . .
C2AA C 0.0087(2) 0.6132(2) 0.0777(5) 0.0343(12) Uani 1 1 d . . .
H2AA H 0.0033 0.6685 0.0757 0.041 Uiso 1 1 calc R . .
C3AA C -0.03532(19) 0.4805(2) 0.0748(4) 0.0242(10) Uani 1 1 d . . .
H3AA H -0.0692 0.4475 0.0679 0.029 Uiso 1 1 calc R . .
C36 C 0.0656(2) 0.5818(2) 0.0877(5) 0.0322(9) Uani 1 1 d . . .
H36 H 0.0991 0.6158 0.0921 0.039 Uiso 1 1 calc R . .
N6 N 0.09132(14) 0.33312(19) 0.0972(4) 0.0182(9) Uani 1 1 d . . .
N7 N 0.13377(18) 0.4645(2) 0.0924(5) 0.0441(10) Uani 1 1 d U . .
C2BA C 0.14025(18) 0.3832(2) 0.0901(5) 0.0248(8) Uani 1 1 d . . .
H2BA H 0.1790 0.3613 0.0835 0.030 Uiso 1 1 calc R . .
P2 P 0.09084(6) 0.26451(9) -0.14648(10) 0.0222(3) Uani 1 1 d . . .
P4 P 0.21108(6) 0.22949(7) -0.07897(9) 0.0264(3) Uani 1 1 d . . .
O11 O 0.19145(14) 0.22286(16) 0.0272(2) 0.0230(7) Uani 1 1 d . . .
O18 O 0.06136(14) 0.22615(17) -0.0568(2) 0.0246(7) Uani 1 1 d . . .
N24 N 0.16301(19) 0.2608(2) -0.1553(3) 0.0306(10) Uani 1 1 d . . .
N5BA N 0.11804(15) 0.0937(2) 0.0630(2) 0.0186(9) Uani 1 1 d . . .
C0AA C 0.1997(2) 0.1205(3) 0.3772(4) 0.0217(11) Uani 1 1 d . . .
C1AA C 0.13984(19) 0.1839(2) 0.2152(3) 0.0150(8) Uani 1 1 d . . .
N28 N 0.17009(17) 0.1899(2) 0.3869(3) 0.0199(8) Uani 1 1 d . . .
C4AA C 0.14036(19) 0.2192(2) 0.3107(3) 0.0166(9) Uani 1 1 d . . .
C5AA C 0.2003(2) 0.0779(3) 0.2915(3) 0.0226(10) Uani 1 1 d . . .
H5AA H 0.2194 0.0282 0.2881 0.027 Uiso 1 1 calc R . .
C37 C 0.17176(19) 0.1103(2) 0.2097(3) 0.0181(9) Uani 1 1 d . . .
F2AA F 0.11546(13) 0.31637(16) 0.4303(2) 0.0334(7) Uani 1 1 d . . .
C8AA C 0.01573(19) 0.2189(2) 0.1381(3) 0.0167(9) Uani 1 1 d . . .
F17 F 0.04279(13) 0.27193(17) 0.3419(3) 0.0456(8) Uani 1 1 d . . .
C9AA C -0.0086(2) 0.2981(2) 0.1316(3) 0.0194(9) Uani 1 1 d . . .
C0BA C 0.1023(2) 0.2907(3) 0.3403(5) 0.0257(13) Uani 1 1 d . . .
C22 C -0.0250(2) 0.1627(3) 0.1818(3) 0.0222(10) Uani 1 1 d . . .
N23 N -0.08050(18) 0.1778(2) 0.2151(3) 0.0255(9) Uani 1 1 d . . .
C32 C -0.1000(2) 0.2527(3) 0.2093(4) 0.0271(10) Uani 1 1 d . . .
F0AA F 0.10704(16) 0.35444(16) 0.2836(2) 0.0470(9) Uani 1 1 d . . .
N1BA N 0.1198(2) -0.0228(3) -0.0394(4) 0.0505(13) Uani 1 1 d U . .
C7BA C 0.16342(19) 0.0647(2) 0.1187(3) 0.0194(10) Uani 1 1 d . . .
C8BA C 0.1706(2) -0.0538(3) 0.0140(4) 0.0309(11) Uani 1 1 d U . .
C3BA C 0.0978(2) 0.0516(3) -0.0151(3) 0.0278(11) Uani 1 1 d . . .
H3BA H 0.0676 0.0742 -0.0540 0.033 Uiso 1 1 calc R . .
F1AA F -0.00554(13) 0.03919(14) 0.1042(3) 0.0416(9) Uani 1 1 d . . .
F4 F -0.19954(15) 0.20798(19) 0.2482(3) 0.0472(10) Uani 1 1 d . . .
F3AA F 0.04390(13) 0.06078(15) 0.2364(2) 0.0389(7) Uani 1 1 d . . .
F7 F -0.15754(15) 0.29108(17) 0.3456(3) 0.0532(9) Uani 1 1 d . . .
F8 F -0.05134(13) 0.03329(15) 0.2416(2) 0.0427(8) Uani 1 1 d . . .
F10 F -0.18896(15) 0.3312(2) 0.2049(3) 0.0625(11) Uani 1 1 d . . .
C7AA C -0.0086(2) 0.0740(3) 0.1910(4) 0.0313(12) Uani 1 1 d . . .
C6AA C -0.1622(2) 0.2701(3) 0.2513(4) 0.0335(12) Uani 1 1 d . . .
C39 C -0.0665(2) 0.3150(3) 0.1676(3) 0.0225(10) Uani 1 1 d . . .
H39 H -0.0824 0.3667 0.1639 0.027 Uiso 1 1 calc R . .
C9BA C -0.0419(2) 0.5618(2) 0.0706(4) 0.0301(12) Uani 1 1 d . . .
H9BA H -0.0806 0.5836 0.0629 0.036 Uiso 1 1 calc R . .
C5BA C 0.19513(18) -0.0068(2) 0.0906(5) 0.0262(8) Uani 1 1 d . . .
C9 C 0.0581(2) 0.2174(2) -0.2530(3) 0.0258(10) Uani 1 1 d . . .
C10 C 0.0915(2) 0.2116(3) -0.3378(4) 0.0298(11) Uani 1 1 d . . .
H10 H 0.1315 0.2300 -0.3392 0.036 Uiso 1 1 calc R . .
C11 C 0.2399(2) 0.1338(3) -0.1202(4) 0.0347(12) Uani 1 1 d . . .
C13 C 0.0352(3) 0.5294(4) -0.1650(4) 0.0475(19) Uani 1 1 d . . .
H13 H 0.0239 0.5832 -0.1681 0.057 Uiso 1 1 calc R . .
C14 C -0.0089(3) 0.4705(4) -0.1658(4) 0.0407(17) Uani 1 1 d . . .
H14 H -0.0498 0.4844 -0.1697 0.049 Uiso 1 1 calc R . .
C15 C 0.2775(2) -0.1037(3) 0.1049(4) 0.0420(16) Uani 1 1 d . . .
H15 H 0.3139 -0.1198 0.1335 0.050 Uiso 1 1 calc R . .
C16 C 0.0686(2) 0.3695(3) -0.1551(3) 0.0280(11) Uani 1 1 d . . .
C19 C 0.0080(2) 0.3907(3) -0.1608(4) 0.0335(12) Uani 1 1 d . . .
H19 H -0.0217 0.3510 -0.1612 0.040 Uiso 1 1 calc R . .
C20 C 0.2888(2) 0.0963(4) -0.0745(5) 0.0475(15) Uani 1 1 d . . .
H20 H 0.3080 0.1220 -0.0227 0.057 Uiso 1 1 calc R . .
C21 C 0.1126(2) 0.4286(3) -0.1559(4) 0.0326(12) Uani 1 1 d . . .
H21 H 0.1536 0.4150 -0.1539 0.039 Uiso 1 1 calc R . .
C25 C 0.2517(2) -0.0326(3) 0.1311(4) 0.0308(11) Uani 1 1 d . . .
H25 H 0.2714 -0.0001 0.1764 0.037 Uiso 1 1 calc R . .
C27 C 0.1979(3) -0.1272(3) -0.0105(4) 0.0432(14) Uani 1 1 d . . .
H27 H 0.1805 -0.1591 -0.0586 0.052 Uiso 1 1 calc R . .
C30 C 0.0947(3) 0.5096(3) -0.1597(4) 0.0474(15) Uani 1 1 d . . .
H30 H 0.1241 0.5498 -0.1587 0.057 Uiso 1 1 calc R . .
C33 C 0.3096(3) 0.0213(4) -0.1043(5) 0.0593(19) Uani 1 1 d . . .
H33 H 0.3424 -0.0031 -0.0734 0.071 Uiso 1 1 calc R . .
C34 C 0.2117(3) 0.0929(4) -0.1964(5) 0.0517(19) Uani 1 1 d . . .
H34 H 0.1788 0.1163 -0.2283 0.062 Uiso 1 1 calc R . .
C35 C -0.0015(3) 0.1902(3) -0.2523(4) 0.0418(14) Uani 1 1 d . . .
H35 H -0.0243 0.1930 -0.1953 0.050 Uiso 1 1 calc R . .
C38 C 0.2322(4) 0.0170(4) -0.2259(5) 0.068(2) Uani 1 1 d . . .
H38 H 0.2128 -0.0103 -0.2763 0.082 Uiso 1 1 calc R . .
F1 F 0.19055(16) 0.0735(2) 0.5379(2) 0.0592(10) Uani 1 1 d . . .
F3 F 0.26015(16) 0.0215(2) 0.4514(2) 0.0562(10) Uani 1 1 d . . .
F5 F 0.26974(16) 0.1412(2) 0.5041(2) 0.0620(10) Uani 1 1 d . . .
C7 C 0.2295(3) 0.0898(3) 0.4666(4) 0.0361(13) Uani 1 1 d . . .
C1BA C 0.2496(3) -0.1527(3) 0.0349(4) 0.0475(16) Uani 1 1 d . . .
H1BB H 0.2662 -0.2025 0.0196 0.057 Uiso 1 1 calc R . .
C1CA C 0.0658(2) 0.1783(3) -0.4217(5) 0.0357(11) Uani 1 1 d . . .
H1CA H 0.0888 0.1736 -0.4784 0.043 Uiso 1 1 calc R . .
C2CA C 0.0072(2) 0.1528(3) -0.4209(6) 0.0434(13) Uani 1 1 d . . .
H2CA H -0.0099 0.1311 -0.4771 0.052 Uiso 1 1 calc R . .
C8 C -0.0272(3) 0.1588(4) -0.3367(4) 0.0515(17) Uani 1 1 d . . .
H8 H -0.0675 0.1418 -0.3365 0.062 Uiso 1 1 calc R . .
C0CA C 0.2803(3) -0.0156(4) -0.1803(5) 0.069(2) Uani 1 1 d . . .
H0CA H 0.2944 -0.0653 -0.2012 0.083 Uiso 1 1 calc R . .
C1 C 0.3033(3) 0.3209(4) -0.0002(5) 0.0483(15) Uani 1 1 d . . .
H1 H 0.2900 0.3013 0.0597 0.058 Uiso 1 1 calc R . .
C3CA C 0.2762(2) 0.2966(3) -0.0823(5) 0.0361(15) Uani 1 1 d . . .
C4CA C 0.2959(3) 0.3252(4) -0.1721(5) 0.0486(15) Uani 1 1 d . . .
H4CA H 0.2769 0.3088 -0.2293 0.058 Uiso 1 1 calc R . .
C2 C 0.3449(3) 0.3788(4) -0.1753(6) 0.068(2) Uani 1 1 d . . .
H2 H 0.3585 0.3986 -0.2349 0.082 Uiso 1 1 calc R . .
C4 C 0.3519(3) 0.3758(4) -0.0034(6) 0.0636(19) Uani 1 1 d . . .
H4 H 0.3690 0.3934 0.0549 0.076 Uiso 1 1 calc R . .
C5 C 0.3739(3) 0.4031(4) -0.0863(7) 0.075(3) Uani 1 1 d . . .
H5 H 0.4074 0.4373 -0.0872 0.091 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 C8AA 1.992(4) . ?
Ir1 C1AA 2.010(4) . ?
Ir1 N6 2.030(3) . ?
Ir1 N5BA 2.038(3) . ?
Ir1 O18 2.167(3) . ?
Ir1 O11 2.167(3) . ?
C4BA N6 1.337(5) . ?
C4BA C6BA 1.437(5) . ?
C4BA C9AA 1.467(5) . ?
C17 C6BA 1.402(5) . ?
C17 N7 1.420(5) . ?
C17 C36 1.425(5) . ?
C6BA C3AA 1.434(5) . ?
C2AA C36 1.363(6) . ?
C2AA C9BA 1.407(6) . ?
C2AA H2AA 0.9300 . ?
C3AA C9BA 1.363(5) . ?
C3AA H3AA 0.9300 . ?
C36 H36 0.9300 . ?
N6 C2BA 1.364(5) . ?
N7 C2BA 1.362(5) . ?
C2BA H2BA 0.9300 . ?
P2 O18 1.529(3) . ?
P2 N24 1.591(4) . ?
P2 C9 1.807(5) . ?
P2 C16 1.819(5) . ?
P4 O11 1.521(3) . ?
P4 N24 1.576(4) . ?
P4 C11 1.805(5) . ?
P4 C3CA 1.816(6) . ?
N5BA C7BA 1.345(5) . ?
N5BA C3BA 1.354(6) . ?
C0AA N28 1.333(5) . ?
C0AA C5AA 1.372(6) . ?
C0AA C7 1.481(7) . ?
C1AA C37 1.415(5) . ?
C1AA C4AA 1.434(6) . ?
N28 C4AA 1.325(5) . ?
C4AA C0BA 1.511(6) . ?
C5AA C37 1.392(6) . ?
C5AA H5AA 0.9300 . ?
C37 C7BA 1.472(6) . ?
F2AA C0BA 1.337(7) . ?
C8AA C22 1.427(6) . ?
C8AA C9AA 1.427(5) . ?
F17 C0BA 1.344(6) . ?
C9AA C39 1.392(6) . ?
C0BA F0AA 1.320(6) . ?
C22 N23 1.326(6) . ?
C22 C7AA 1.525(6) . ?
N23 C32 1.321(6) . ?
C32 C39 1.395(6) . ?
C32 C6AA 1.512(7) . ?
N1BA C3BA 1.370(6) . ?
N1BA C8BA 1.431(7) . ?
C7BA C5BA 1.433(5) . ?
C8BA C27 1.403(6) . ?
C8BA C5BA 1.417(7) . ?
C3BA H3BA 0.9300 . ?
F1AA C7AA 1.325(6) . ?
F4 C6AA 1.321(5) . ?
F3AA C7AA 1.328(6) . ?
F7 C6AA 1.342(7) . ?
F8 C7AA 1.351(5) . ?
F10 C6AA 1.336(6) . ?
C39 H39 0.9300 . ?
C9BA H9BA 0.9300 . ?
C5BA C25 1.427(6) . ?
C9 C10 1.379(6) . ?
C9 C35 1.383(7) . ?
C10 C1CA 1.397(8) . ?
C10 H10 0.9300 . ?
C11 C20 1.392(7) . ?
C11 C34 1.392(8) . ?
C13 C30 1.351(8) . ?
C13 C14 1.380(8) . ?
C13 H13 0.9300 . ?
C14 C19 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C25 1.361(6) . ?
C15 C1BA 1.401(8) . ?
C15 H15 0.9300 . ?
C16 C21 1.379(7) . ?
C16 C19 1.380(7) . ?
C19 H19 0.9300 . ?
C20 C33 1.391(8) . ?
C20 H20 0.9300 . ?
C21 C30 1.406(7) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C27 C1BA 1.361(8) . ?
C27 H27 0.9300 . ?
C30 H30 0.9300 . ?
C33 C0CA 1.369(10) . ?
C33 H33 0.9300 . ?
C34 C38 1.402(8) . ?
C34 H34 0.9300 . ?
C35 C8 1.389(8) . ?
C35 H35 0.9300 . ?
C38 C0CA 1.343(9) . ?
C38 H38 0.9300 . ?
F1 C7 1.328(6) . ?
F3 C7 1.338(5) . ?
F5 C7 1.334(6) . ?
C1BA H1BB 0.9300 . ?
C1CA C2CA 1.355(7) . ?
C1CA H1CA 0.9300 . ?
C2CA C8 1.383(9) . ?
C2CA H2CA 0.9300 . ?
C8 H8 0.9300 . ?
C0CA H0CA 0.9300 . ?
C1 C3CA 1.336(9) . ?
C1 C4 1.407(8) . ?
C1 H1 0.9300 . ?
C3CA C4CA 1.389(8) . ?
C4CA C2 1.399(8) . ?
C4CA H4CA 0.9300 . ?
C2 C5 1.435(10) . ?
C2 H2 0.9300 . ?
C4 C5 1.316(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8AA Ir1 C1AA 96.33(17) . . ?
C8AA Ir1 N6 80.06(14) . . ?
C1AA Ir1 N6 102.53(18) . . ?
C8AA Ir1 N5BA 106.72(15) . . ?
C1AA Ir1 N5BA 80.47(15) . . ?
N6 Ir1 N5BA 172.38(15) . . ?
C8AA Ir1 O18 86.59(14) . . ?
C1AA Ir1 O18 172.17(14) . . ?
N6 Ir1 O18 85.11(17) . . ?
N5BA Ir1 O18 91.73(12) . . ?
C8AA Ir1 O11 171.83(13) . . ?
C1AA Ir1 O11 87.41(15) . . ?
N6 Ir1 O11 92.06(12) . . ?
N5BA Ir1 O11 81.02(12) . . ?
O18 Ir1 O11 90.64(12) . . ?
N6 C4BA C6BA 119.2(3) . . ?
N6 C4BA C9AA 111.6(3) . . ?
C6BA C4BA C9AA 128.6(4) . . ?
C6BA C17 N7 119.8(3) . . ?
C6BA C17 C36 120.3(4) . . ?
N7 C17 C36 119.8(4) . . ?
C17 C6BA C3AA 117.8(3) . . ?
C17 C6BA C4BA 118.0(3) . . ?
C3AA C6BA C4BA 124.2(3) . . ?
C36 C2AA C9BA 119.9(4) . . ?
C36 C2AA H2AA 120.1 . . ?
C9BA C2AA H2AA 120.1 . . ?
C9BA C3AA C6BA 120.4(4) . . ?
C9BA C3AA H3AA 119.8 . . ?
C6BA C3AA H3AA 119.8 . . ?
C2AA C36 C17 120.2(4) . . ?
C2AA C36 H36 119.9 . . ?
C17 C36 H36 119.9 . . ?
C4BA N6 C2BA 122.0(3) . . ?
C4BA N6 Ir1 116.1(3) . . ?
C2BA N6 Ir1 121.6(3) . . ?
C2BA N7 C17 118.4(4) . . ?
N7 C2BA N6 121.6(4) . . ?
N7 C2BA H2BA 119.2 . . ?
N6 C2BA H2BA 119.2 . . ?
O18 P2 N24 117.8(2) . . ?
O18 P2 C9 107.4(2) . . ?
N24 P2 C9 108.6(2) . . ?
O18 P2 C16 109.9(2) . . ?
N24 P2 C16 107.4(2) . . ?
C9 P2 C16 105.0(2) . . ?
O11 P4 N24 118.0(2) . . ?
O11 P4 C11 109.52(19) . . ?
N24 P4 C11 108.6(2) . . ?
O11 P4 C3CA 107.0(2) . . ?
N24 P4 C3CA 107.9(2) . . ?
C11 P4 C3CA 105.1(3) . . ?
P4 O11 Ir1 129.09(19) . . ?
P2 O18 Ir1 127.52(19) . . ?
P4 N24 P2 129.1(3) . . ?
C7BA N5BA C3BA 120.4(4) . . ?
C7BA N5BA Ir1 113.2(3) . . ?
C3BA N5BA Ir1 124.6(3) . . ?
N28 C0AA C5AA 122.7(4) . . ?
N28 C0AA C7 115.6(4) . . ?
C5AA C0AA C7 121.6(4) . . ?
C37 C1AA C4AA 113.5(4) . . ?
C37 C1AA Ir1 111.7(3) . . ?
C4AA C1AA Ir1 134.7(3) . . ?
C4AA N28 C0AA 118.7(4) . . ?
N28 C4AA C1AA 124.9(4) . . ?
N28 C4AA C0BA 110.5(4) . . ?
C1AA C4AA C0BA 124.3(4) . . ?
C0AA C5AA C37 118.9(4) . . ?
C0AA C5AA H5AA 120.6 . . ?
C37 C5AA H5AA 120.6 . . ?
C5AA C37 C1AA 121.1(4) . . ?
C5AA C37 C7BA 122.6(4) . . ?
C1AA C37 C7BA 115.4(4) . . ?
C22 C8AA C9AA 113.4(4) . . ?
C22 C8AA Ir1 134.1(3) . . ?
C9AA C8AA Ir1 112.4(3) . . ?
C39 C9AA C8AA 120.5(4) . . ?
C39 C9AA C4BA 122.8(4) . . ?
C8AA C9AA C4BA 115.8(4) . . ?
F0AA C0BA F2AA 105.6(4) . . ?
F0AA C0BA F17 105.9(4) . . ?
F2AA C0BA F17 105.6(4) . . ?
F0AA C0BA C4AA 115.6(5) . . ?
F2AA C0BA C4AA 112.4(4) . . ?
F17 C0BA C4AA 111.1(4) . . ?
N23 C22 C8AA 126.6(4) . . ?
N23 C22 C7AA 111.9(4) . . ?
C8AA C22 C7AA 121.4(4) . . ?
C32 N23 C22 117.1(4) . . ?
N23 C32 C39 123.8(4) . . ?
N23 C32 C6AA 116.8(4) . . ?
C39 C32 C6AA 119.4(4) . . ?
C3BA N1BA C8BA 118.5(5) . . ?
N5BA C7BA C5BA 120.4(4) . . ?
N5BA C7BA C37 112.9(4) . . ?
C5BA C7BA C37 126.5(4) . . ?
C27 C8BA C5BA 119.7(5) . . ?
C27 C8BA N1BA 121.8(5) . . ?
C5BA C8BA N1BA 118.5(4) . . ?
N5BA C3BA N1BA 123.0(5) . . ?
N5BA C3BA H3BA 118.5 . . ?
N1BA C3BA H3BA 118.5 . . ?
F1AA C7AA F3AA 107.7(4) . . ?
F1AA C7AA F8 106.0(4) . . ?
F3AA C7AA F8 106.2(4) . . ?
F1AA C7AA C22 111.2(4) . . ?
F3AA C7AA C22 113.9(4) . . ?
F8 C7AA C22 111.4(4) . . ?
F4 C6AA F10 108.0(4) . . ?
F4 C6AA F7 106.4(4) . . ?
F10 C6AA F7 107.1(4) . . ?
F4 C6AA C32 113.5(4) . . ?
F10 C6AA C32 111.3(4) . . ?
F7 C6AA C32 110.3(4) . . ?
C9AA C39 C32 118.4(4) . . ?
C9AA C39 H39 120.8 . . ?
C32 C39 H39 120.8 . . ?
C3AA C9BA C2AA 121.2(4) . . ?
C3AA C9BA H9BA 119.4 . . ?
C2AA C9BA H9BA 119.4 . . ?
C8BA C5BA C25 117.0(4) . . ?
C8BA C5BA C7BA 118.2(4) . . ?
C25 C5BA C7BA 124.7(5) . . ?
C10 C9 C35 119.2(5) . . ?
C10 C9 P2 119.9(4) . . ?
C35 C9 P2 120.9(4) . . ?
C9 C10 C1CA 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C1CA C10 H10 119.8 . . ?
C20 C11 C34 117.4(5) . . ?
C20 C11 P4 121.7(5) . . ?
C34 C11 P4 120.7(4) . . ?
C30 C13 C14 120.4(5) . . ?
C30 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C19 119.7(6) . . ?
C13 C14 H14 120.2 . . ?
C19 C14 H14 120.2 . . ?
C25 C15 C1BA 120.3(5) . . ?
C25 C15 H15 119.8 . . ?
C1BA C15 H15 119.8 . . ?
C21 C16 C19 119.5(5) . . ?
C21 C16 P2 119.9(4) . . ?
C19 C16 P2 120.6(4) . . ?
C16 C19 C14 120.6(5) . . ?
C16 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C33 C20 C11 121.6(6) . . ?
C33 C20 H20 119.2 . . ?
C11 C20 H20 119.2 . . ?
C16 C21 C30 119.4(5) . . ?
C16 C21 H21 120.3 . . ?
C30 C21 H21 120.3 . . ?
C15 C25 C5BA 121.5(5) . . ?
C15 C25 H25 119.3 . . ?
C5BA C25 H25 119.3 . . ?
C1BA C27 C8BA 121.3(5) . . ?
C1BA C27 H27 119.4 . . ?
C8BA C27 H27 119.4 . . ?
C13 C30 C21 120.4(5) . . ?
C13 C30 H30 119.8 . . ?
C21 C30 H30 119.8 . . ?
C0CA C33 C20 118.1(6) . . ?
C0CA C33 H33 120.9 . . ?
C20 C33 H33 120.9 . . ?
C11 C34 C38 121.0(6) . . ?
C11 C34 H34 119.5 . . ?
C38 C34 H34 119.5 . . ?
C9 C35 C8 120.2(5) . . ?
C9 C35 H35 119.9 . . ?
C8 C35 H35 119.9 . . ?
C0CA C38 C34 118.9(7) . . ?
C0CA C38 H38 120.6 . . ?
C34 C38 H38 120.6 . . ?
F1 C7 F5 105.9(4) . . ?
F1 C7 F3 105.4(4) . . ?
F5 C7 F3 105.9(4) . . ?
F1 C7 C0AA 113.2(4) . . ?
F5 C7 C0AA 113.0(4) . . ?
F3 C7 C0AA 112.8(4) . . ?
C27 C1BA C15 119.8(5) . . ?
C27 C1BA H1BB 120.1 . . ?
C15 C1BA H1BB 120.1 . . ?
C2CA C1CA C10 120.2(6) . . ?
C2CA C1CA H1CA 119.9 . . ?
C10 C1CA H1CA 119.9 . . ?
C1CA C2CA C8 120.2(6) . . ?
C1CA C2CA H2CA 119.9 . . ?
C8 C2CA H2CA 119.9 . . ?
C2CA C8 C35 120.0(5) . . ?
C2CA C8 H8 120.0 . . ?
C35 C8 H8 120.0 . . ?
C38 C0CA C33 122.9(6) . . ?
C38 C0CA H0CA 118.6 . . ?
C33 C0CA H0CA 118.6 . . ?
C3CA C1 C4 120.7(6) . . ?
C3CA C1 H1 119.7 . . ?
C4 C1 H1 119.7 . . ?
C1 C3CA C4CA 120.1(6) . . ?
C1 C3CA P4 121.2(5) . . ?
C4CA C3CA P4 118.6(5) . . ?
C3CA C4CA C2 119.2(6) . . ?
C3CA C4CA H4CA 120.4 . . ?
C2 C4CA H4CA 120.4 . . ?
C4CA C2 C5 119.7(6) . . ?
C4CA C2 H2 120.2 . . ?
C5 C2 H2 120.2 . . ?
C5 C4 C1 122.0(7) . . ?
C5 C4 H4 119.0 . . ?
C1 C4 H4 119.0 . . ?
C4 C5 C2 118.3(7) . . ?
C4 C5 H5 120.9 . . ?
C2 C5 H5 120.9 . . ?

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
N7 C17 C6BA C3AA -171.4(6) . . . . ?
C36 C17 C6BA C3AA 6.1(10) . . . . ?
N7 C17 C6BA C4BA 7.4(9) . . . . ?
C36 C17 C6BA C4BA -175.1(6) . . . . ?
N6 C4BA C6BA C17 -10.8(9) . . . . ?
C9AA C4BA C6BA C17 159.8(5) . . . . ?
N6 C4BA C6BA C3AA 167.9(6) . . . . ?
C9AA C4BA C6BA C3AA -21.5(9) . . . . ?
C17 C6BA C3AA C9BA -5.5(9) . . . . ?
C4BA C6BA C3AA C9BA 175.8(5) . . . . ?
C9BA C2AA C36 C17 -0.3(10) . . . . ?
C6BA C17 C36 C2AA -3.4(11) . . . . ?
N7 C17 C36 C2AA 174.2(7) . . . . ?
C6BA C4BA N6 C2BA 5.4(9) . . . . ?
C9AA C4BA N6 C2BA -166.7(5) . . . . ?
C6BA C4BA N6 Ir1 -168.2(4) . . . . ?
C9AA C4BA N6 Ir1 19.7(6) . . . . ?
C8AA Ir1 N6 C4BA -19.2(4) . . . . ?
C1AA Ir1 N6 C4BA -113.6(4) . . . . ?
N5BA Ir1 N6 C4BA 134.0(10) . . . . ?
O18 Ir1 N6 C4BA 68.2(4) . . . . ?
O11 Ir1 N6 C4BA 158.6(4) . . . . ?
C8AA Ir1 N6 C2BA 167.1(5) . . . . ?
C1AA Ir1 N6 C2BA 72.8(5) . . . . ?
N5BA Ir1 N6 C2BA -39.7(16) . . . . ?
O18 Ir1 N6 C2BA -105.5(5) . . . . ?
O11 Ir1 N6 C2BA -15.0(5) . . . . ?
C6BA C17 N7 C2BA 1.3(10) . . . . ?
C36 C17 N7 C2BA -176.2(7) . . . . ?
C17 N7 C2BA N6 -7.1(10) . . . . ?
C4BA N6 C2BA N7 3.7(10) . . . . ?
Ir1 N6 C2BA N7 177.0(5) . . . . ?
N24 P4 O11 Ir1 22.4(3) . . . . ?
C11 P4 O11 Ir1 -102.5(3) . . . . ?
C3CA P4 O11 Ir1 144.1(2) . . . . ?
C8AA Ir1 O11 P4 -74.8(11) . . . . ?
C1AA Ir1 O11 P4 167.7(2) . . . . ?
N6 Ir1 O11 P4 -89.8(2) . . . . ?
N5BA Ir1 O11 P4 87.0(2) . . . . ?
O18 Ir1 O11 P4 -4.7(2) . . . . ?
N24 P2 O18 Ir1 28.7(3) . . . . ?
C9 P2 O18 Ir1 151.6(2) . . . . ?
C16 P2 O18 Ir1 -94.7(3) . . . . ?
C8AA Ir1 O18 P2 150.6(2) . . . . ?
C1AA Ir1 O18 P2 -97.2(11) . . . . ?
N6 Ir1 O18 P2 70.3(2) . . . . ?
N5BA Ir1 O18 P2 -102.8(2) . . . . ?
O11 Ir1 O18 P2 -21.7(2) . . . . ?
O11 P4 N24 P2 -19.1(4) . . . . ?
C11 P4 N24 P2 106.3(4) . . . . ?
C3CA P4 N24 P2 -140.3(4) . . . . ?
O18 P2 N24 P4 -6.3(5) . . . . ?
C9 P2 N24 P4 -128.6(3) . . . . ?
C16 P2 N24 P4 118.4(3) . . . . ?
C8AA Ir1 N5BA C7BA -117.2(3) . . . . ?
C1AA Ir1 N5BA C7BA -23.4(3) . . . . ?
N6 Ir1 N5BA C7BA 90.5(13) . . . . ?
O18 Ir1 N5BA C7BA 155.8(3) . . . . ?
O11 Ir1 N5BA C7BA 65.5(3) . . . . ?
C8AA Ir1 N5BA C3BA 77.9(4) . . . . ?
C1AA Ir1 N5BA C3BA 171.7(4) . . . . ?
N6 Ir1 N5BA C3BA -74.5(13) . . . . ?
O18 Ir1 N5BA C3BA -9.1(4) . . . . ?
O11 Ir1 N5BA C3BA -99.5(4) . . . . ?
C8AA Ir1 C1AA C37 122.0(3) . . . . ?
N6 Ir1 C1AA C37 -156.8(3) . . . . ?
N5BA Ir1 C1AA C37 16.1(3) . . . . ?
O18 Ir1 C1AA C37 10.4(13) . . . . ?
O11 Ir1 C1AA C37 -65.2(3) . . . . ?
C8AA Ir1 C1AA C4AA -54.4(4) . . . . ?
N6 Ir1 C1AA C4AA 26.8(5) . . . . ?
N5BA Ir1 C1AA C4AA -160.3(4) . . . . ?
O18 Ir1 C1AA C4AA -166.0(8) . . . . ?
O11 Ir1 C1AA C4AA 118.3(4) . . . . ?
C5AA C0AA N28 C4AA -0.4(7) . . . . ?
C7 C0AA N28 C4AA -177.4(4) . . . . ?
C0AA N28 C4AA C1AA -3.4(7) . . . . ?
C0AA N28 C4AA C0BA 171.4(4) . . . . ?
C37 C1AA C4AA N28 3.6(6) . . . . ?
Ir1 C1AA C4AA N28 180.0(3) . . . . ?
C37 C1AA C4AA C0BA -170.5(4) . . . . ?
Ir1 C1AA C4AA C0BA 5.9(7) . . . . ?
N28 C0AA C5AA C37 3.7(7) . . . . ?
C7 C0AA C5AA C37 -179.5(4) . . . . ?
C0AA C5AA C37 C1AA -3.2(7) . . . . ?
C0AA C5AA C37 C7BA -172.1(4) . . . . ?
C4AA C1AA C37 C5AA -0.1(6) . . . . ?
Ir1 C1AA C37 C5AA -177.4(3) . . . . ?
C4AA C1AA C37 C7BA 169.5(4) . . . . ?
Ir1 C1AA C37 C7BA -7.7(5) . . . . ?
C1AA Ir1 C8AA C22 -62.7(5) . . . . ?
N6 Ir1 C8AA C22 -164.3(5) . . . . ?
N5BA Ir1 C8AA C22 19.2(5) . . . . ?
O18 Ir1 C8AA C22 110.0(4) . . . . ?
O11 Ir1 C8AA C22 -180(30) . . . . ?
C1AA Ir1 C8AA C9AA 115.1(3) . . . . ?
N6 Ir1 C8AA C9AA 13.5(3) . . . . ?
N5BA Ir1 C8AA C9AA -163.0(3) . . . . ?
O18 Ir1 C8AA C9AA -72.2(3) . . . . ?
O11 Ir1 C8AA C9AA -1.8(12) . . . . ?
C22 C8AA C9AA C39 1.1(6) . . . . ?
Ir1 C8AA C9AA C39 -177.2(3) . . . . ?
C22 C8AA C9AA C4BA 170.9(4) . . . . ?
Ir1 C8AA C9AA C4BA -7.4(5) . . . . ?
N6 C4BA C9AA C39 161.6(5) . . . . ?
C6BA C4BA C9AA C39 -9.5(8) . . . . ?
N6 C4BA C9AA C8AA -7.9(6) . . . . ?
C6BA C4BA C9AA C8AA -179.1(5) . . . . ?
N28 C4AA C0BA F0AA 132.4(5) . . . . ?
C1AA C4AA C0BA F0AA -52.8(6) . . . . ?
N28 C4AA C0BA F2AA 11.1(5) . . . . ?
C1AA C4AA C0BA F2AA -174.0(4) . . . . ?
N28 C4AA C0BA F17 -107.0(5) . . . . ?
C1AA C4AA C0BA F17 67.8(6) . . . . ?
C9AA C8AA C22 N23 -0.1(7) . . . . ?
Ir1 C8AA C22 N23 177.6(4) . . . . ?
C9AA C8AA C22 C7AA 177.1(4) . . . . ?
Ir1 C8AA C22 C7AA -5.2(7) . . . . ?
C8AA C22 N23 C32 -1.5(7) . . . . ?
C7AA C22 N23 C32 -178.9(4) . . . . ?
C22 N23 C32 C39 2.2(7) . . . . ?
C22 N23 C32 C6AA -177.5(5) . . . . ?
C3BA N5BA C7BA C5BA 6.4(6) . . . . ?
Ir1 N5BA C7BA C5BA -159.3(3) . . . . ?
C3BA N5BA C7BA C37 -169.3(4) . . . . ?
Ir1 N5BA C7BA C37 25.1(4) . . . . ?
C5AA C37 C7BA N5BA 158.0(4) . . . . ?
C1AA C37 C7BA N5BA -11.5(5) . . . . ?
C5AA C37 C7BA C5BA -17.4(7) . . . . ?
C1AA C37 C7BA C5BA 173.2(4) . . . . ?
C3BA N1BA C8BA C27 -176.1(5) . . . . ?
C3BA N1BA C8BA C5BA 1.1(7) . . . . ?
C7BA N5BA C3BA N1BA 2.9(7) . . . . ?
Ir1 N5BA C3BA N1BA 166.8(4) . . . . ?
C8BA N1BA C3BA N5BA -6.6(7) . . . . ?
N23 C22 C7AA F1AA 110.5(4) . . . . ?
C8AA C22 C7AA F1AA -67.1(6) . . . . ?
N23 C22 C7AA F3AA -127.6(4) . . . . ?
C8AA C22 C7AA F3AA 54.8(6) . . . . ?
N23 C22 C7AA F8 -7.5(6) . . . . ?
C8AA C22 C7AA F8 174.9(4) . . . . ?
N23 C32 C6AA F4 -28.9(7) . . . . ?
C39 C32 C6AA F4 151.4(5) . . . . ?
N23 C32 C6AA F10 -150.9(5) . . . . ?
C39 C32 C6AA F10 29.4(7) . . . . ?
N23 C32 C6AA F7 90.4(5) . . . . ?
C39 C32 C6AA F7 -89.3(6) . . . . ?
C8AA C9AA C39 C32 -0.5(7) . . . . ?
C4BA C9AA C39 C32 -169.5(4) . . . . ?
N23 C32 C39 C9AA -1.3(7) . . . . ?
C6AA C32 C39 C9AA 178.4(5) . . . . ?
C6BA C3AA C9BA C2AA 2.0(9) . . . . ?
C36 C2AA C9BA C3AA 0.9(9) . . . . ?
C27 C8BA C5BA C25 7.7(7) . . . . ?
N1BA C8BA C5BA C25 -169.5(5) . . . . ?
C27 C8BA C5BA C7BA -175.3(5) . . . . ?
N1BA C8BA C5BA C7BA 7.5(7) . . . . ?
N5BA C7BA C5BA C8BA -11.4(7) . . . . ?
C37 C7BA C5BA C8BA 163.6(5) . . . . ?
N5BA C7BA C5BA C25 165.3(5) . . . . ?
C37 C7BA C5BA C25 -19.7(8) . . . . ?
O18 P2 C9 C10 -151.3(3) . . . . ?
N24 P2 C9 C10 -22.8(4) . . . . ?
C16 P2 C9 C10 91.8(4) . . . . ?
O18 P2 C9 C35 31.8(5) . . . . ?
N24 P2 C9 C35 160.3(4) . . . . ?
C16 P2 C9 C35 -85.1(4) . . . . ?
C35 C9 C10 C1CA -0.4(7) . . . . ?
P2 C9 C10 C1CA -177.3(3) . . . . ?
O11 P4 C11 C20 -58.4(5) . . . . ?
N24 P4 C11 C20 171.4(4) . . . . ?
C3CA P4 C11 C20 56.2(5) . . . . ?
O11 P4 C11 C34 118.4(5) . . . . ?
N24 P4 C11 C34 -11.7(5) . . . . ?
C3CA P4 C11 C34 -127.0(5) . . . . ?
C30 C13 C14 C19 0.2(7) . . . . ?
O18 P2 C16 C21 122.0(4) . . . . ?
N24 P2 C16 C21 -7.4(4) . . . . ?
C9 P2 C16 C21 -122.8(4) . . . . ?
O18 P2 C16 C19 -58.0(4) . . . . ?
N24 P2 C16 C19 172.6(4) . . . . ?
C9 P2 C16 C19 57.2(4) . . . . ?
C21 C16 C19 C14 -1.0(7) . . . . ?
P2 C16 C19 C14 179.0(4) . . . . ?
C13 C14 C19 C16 0.0(7) . . . . ?
C34 C11 C20 C33 0.9(9) . . . . ?
P4 C11 C20 C33 177.8(5) . . . . ?
C19 C16 C21 C30 1.8(7) . . . . ?
P2 C16 C21 C30 -178.2(4) . . . . ?
C1BA C15 C25 C5BA 1.6(8) . . . . ?
C8BA C5BA C25 C15 -7.0(8) . . . . ?
C7BA C5BA C25 C15 176.2(5) . . . . ?
C5BA C8BA C27 C1BA -3.2(8) . . . . ?
N1BA C8BA C27 C1BA 173.9(5) . . . . ?
C14 C13 C30 C21 0.6(8) . . . . ?
C16 C21 C30 C13 -1.6(8) . . . . ?
C11 C20 C33 C0CA -0.3(9) . . . . ?
C20 C11 C34 C38 -0.2(9) . . . . ?
P4 C11 C34 C38 -177.2(5) . . . . ?
C10 C9 C35 C8 -1.0(8) . . . . ?
P2 C9 C35 C8 175.9(5) . . . . ?
C11 C34 C38 C0CA -1.0(11) . . . . ?
N28 C0AA C7 F1 62.6(6) . . . . ?
C5AA C0AA C7 F1 -114.4(5) . . . . ?
N28 C0AA C7 F5 -57.8(6) . . . . ?
C5AA C0AA C7 F5 125.2(5) . . . . ?
N28 C0AA C7 F3 -177.9(4) . . . . ?
C5AA C0AA C7 F3 5.1(7) . . . . ?
C8BA C27 C1BA C15 -2.5(9) . . . . ?
C25 C15 C1BA C27 3.3(9) . . . . ?
C9 C10 C1CA C2CA 1.2(7) . . . . ?
C10 C1CA C2CA C8 -0.6(8) . . . . ?
C1CA C2CA C8 C35 -0.8(9) . . . . ?
C9 C35 C8 C2CA 1.6(9) . . . . ?
C34 C38 C0CA C33 1.6(11) . . . . ?
C20 C33 C0CA C38 -0.9(11) . . . . ?
C4 C1 C3CA C4CA 0.3(9) . . . . ?
C4 C1 C3CA P4 -177.0(5) . . . . ?
O11 P4 C3CA C1 9.5(5) . . . . ?
N24 P4 C3CA C1 137.4(5) . . . . ?
C11 P4 C3CA C1 -106.9(5) . . . . ?
O11 P4 C3CA C4CA -167.9(4) . . . . ?
N24 P4 C3CA C4CA -40.0(5) . . . . ?
C11 P4 C3CA C4CA 75.7(5) . . . . ?
C1 C3CA C4CA C2 0.7(9) . . . . ?
P4 C3CA C4CA C2 178.1(4) . . . . ?
C3CA C4CA C2 C5 0.2(9) . . . . ?
C3CA C1 C4 C5 -2.5(10) . . . . ?
C1 C4 C5 C2 3.3(11) . . . . ?
C4CA C2 C5 C4 -2.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.090
