# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 883318'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H30 N8 O'
_chemical_formula_sum            'C39 H30 N8 O'
_chemical_formula_weight         626.71

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.4678(17)
_cell_length_b                   19.447(3)
_cell_length_c                   15.154(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.202(2)
_cell_angle_gamma                90
_cell_volume                     3129.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18271
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.790
_diffrn_reflns_theta_max         27.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6784
_reflns_number_gt                5118
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0495P)²+0.7921P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6784
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_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
N1 N 0.33284(10) 0.93060(6) 0.73271(8) 0.0274(3) Uani 1 1 d . . . . .
N2 N 0.34640(10) 0.81786(6) 0.76704(8) 0.0280(3) Uani 1 1 d . . . . .
H2B H 0.3766 0.7790 0.7965 0.034 Uiso 1 1 calc R U . . .
N3 N 0.57823(11) 0.83986(6) 0.92117(8) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.50488(10) 1.02386(5) 0.86556(8) 0.0246(2) Uani 1 1 d . . . . .
H4B H 0.4375 1.0302 0.8135 0.030 Uiso 1 1 calc R U . . .
N5 N 0.64969(10) 0.60133(6) 0.81566(8) 0.0264(3) Uani 1 1 d . . . . .
N6 N 0.61744(10) 0.71220(6) 0.84147(8) 0.0271(3) Uani 1 1 d . . . . .
H6A H 0.5816 0.7488 0.8545 0.033 Uiso 1 1 calc R U . . .
N7 N 0.38506(11) 0.67792(6) 0.85521(8) 0.0280(3) Uani 1 1 d . . . . .
N8 N 0.50161(11) 0.49938(5) 0.86480(8) 0.0256(2) Uani 1 1 d . . . . .
H8A H 0.5717 0.4970 0.8540 0.031 Uiso 1 1 calc R U . . .
O1 O 0.99359(11) 0.01768(6) 0.79785(9) 0.0482(3) Uani 1 1 d . . . . .
C1 C 0.22989(13) 0.89670(7) 0.66718(10) 0.0287(3) Uani 1 1 d . . . . .
C2 C 0.12904(14) 0.92296(9) 0.58962(11) 0.0384(4) Uani 1 1 d . . . . .
H2A H 0.1229 0.9706 0.5748 0.046 Uiso 1 1 calc R U . . .
C3 C 0.03899(15) 0.87706(10) 0.53553(12) 0.0460(4) Uani 1 1 d . . . . .
H3A H -0.0308 0.8936 0.4826 0.055 Uiso 1 1 calc R U . . .
C4 C 0.04767(15) 0.80694(10) 0.55651(13) 0.0494(5) Uani 1 1 d . . . . .
H4A H -0.0162 0.7769 0.5172 0.059 Uiso 1 1 calc R U . . .
C5 C 0.14634(15) 0.77997(9) 0.63270(12) 0.0423(4) Uani 1 1 d . . . . .
H5A H 0.1520 0.7322 0.6468 0.051 Uiso 1 1 calc R U . . .
C6 C 0.23727(13) 0.82632(7) 0.68790(10) 0.0298(3) Uani 1 1 d . . . . .
C7 C 0.39836(12) 0.88154(7) 0.79068(9) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.51295(12) 0.89437(6) 0.87368(9) 0.0235(3) Uani 1 1 d . . . . .
C9 C 0.55290(12) 0.96141(7) 0.90432(9) 0.0229(3) Uani 1 1 d . . . . .
C10 C 0.66042(12) 0.97168(7) 0.98829(9) 0.0239(3) Uani 1 1 d . . . . .
C11 C 0.72537(13) 0.91450(7) 1.03753(10) 0.0280(3) Uani 1 1 d . . . . .
H11A H 0.7977 0.9193 1.0946 0.034 Uiso 1 1 calc R U . . .
C12 C 0.68133(13) 0.85046(7) 1.00079(10) 0.0310(3) Uani 1 1 d . . . . .
H12A H 0.7266 0.8113 1.0337 0.037 Uiso 1 1 calc R U . . .
C13 C 0.67726(12) 1.04519(7) 1.00004(9) 0.0242(3) Uani 1 1 d . . . . .
C14 C 0.76663(13) 1.08682(7) 1.06709(10) 0.0289(3) Uani 1 1 d . . . . .
H14A H 0.8317 1.0673 1.1207 0.035 Uiso 1 1 calc R U . . .
C15 C 0.75792(14) 1.15696(7) 1.05337(11) 0.0342(3) Uani 1 1 d . . . . .
H15A H 0.8188 1.1860 1.0977 0.041 Uiso 1 1 calc R U . . .
C16 C 0.66152(14) 1.18624(7) 0.97572(11) 0.0350(3) Uani 1 1 d . . . . .
H16A H 0.6583 1.2348 0.9684 0.042 Uiso 1 1 calc R U . . .
C17 C 0.57071(14) 1.14641(7) 0.90930(10) 0.0299(3) Uani 1 1 d . . . . .
H17A H 0.5046 1.1666 0.8571 0.036 Uiso 1 1 calc R U . . .
C18 C 0.57995(12) 1.07521(7) 0.92194(9) 0.0245(3) Uani 1 1 d . . . . .
C19 C 0.74430(12) 0.64134(7) 0.80537(9) 0.0268(3) Uani 1 1 d . . . . .
C20 C 0.84607(13) 0.62229(8) 0.78142(10) 0.0329(3) Uani 1 1 d . . . . .
H20A H 0.8612 0.5755 0.7711 0.039 Uiso 1 1 calc R U . . .
C21 C 0.92368(14) 0.67382(9) 0.77330(11) 0.0394(4) Uani 1 1 d . . . . .
H21A H 0.9932 0.6622 0.7566 0.047 Uiso 1 1 calc R U . . .
C22 C 0.90320(15) 0.74287(9) 0.78891(12) 0.0420(4) Uani 1 1 d . . . . .
H22A H 0.9588 0.7769 0.7822 0.050 Uiso 1 1 calc R U . . .
C23 C 0.80405(14) 0.76286(8) 0.81387(11) 0.0368(4) Uani 1 1 d . . . . .
H23A H 0.7905 0.8097 0.8252 0.044 Uiso 1 1 calc R U . . .
C24 C 0.72505(12) 0.71082(7) 0.82157(10) 0.0281(3) Uani 1 1 d . . . . .
C25 C 0.57723(12) 0.64588(7) 0.83703(9) 0.0245(3) Uani 1 1 d . . . . .
C26 C 0.46334(12) 0.62711(7) 0.85286(9) 0.0245(3) Uani 1 1 d . . . . .
C27 C 0.43693(12) 0.55845(7) 0.86611(9) 0.0239(3) Uani 1 1 d . . . . .
C28 C 0.32919(12) 0.54202(7) 0.88590(9) 0.0254(3) Uani 1 1 d . . . . .
C29 C 0.25030(13) 0.59527(7) 0.88961(10) 0.0295(3) Uani 1 1 d . . . . .
H29A H 0.1771 0.5866 0.9030 0.035 Uiso 1 1 calc R U . . .
C30 C 0.28193(13) 0.66131(7) 0.87318(10) 0.0305(3) Uani 1 1 d . . . . .
H30A H 0.2272 0.6976 0.8746 0.037 Uiso 1 1 calc R U . . .
C31 C 0.33034(13) 0.46833(7) 0.89743(10) 0.0270(3) Uani 1 1 d . . . . .
C32 C 0.24989(14) 0.42177(7) 0.91618(11) 0.0325(3) Uani 1 1 d . . . . .
H32A H 0.1767 0.4374 0.9252 0.039 Uiso 1 1 calc R U . . .
C33 C 0.27871(15) 0.35289(8) 0.92135(11) 0.0364(4) Uani 1 1 d . . . . .
H33A H 0.2247 0.3207 0.9340 0.044 Uiso 1 1 calc R U . . .
C34 C 0.38684(15) 0.32960(7) 0.90822(11) 0.0350(3) Uani 1 1 d . . . . .
H34A H 0.4049 0.2818 0.9128 0.042 Uiso 1 1 calc R U . . .
C35 C 0.46783(14) 0.37428(7) 0.88887(10) 0.0300(3) Uani 1 1 d . . . . .
H35A H 0.5406 0.3581 0.8797 0.036 Uiso 1 1 calc R U . . .
C36 C 0.43842(13) 0.44426(7) 0.88336(9) 0.0256(3) Uani 1 1 d . . . . .
C37 C 0.8824(2) 0.08056(11) 0.87347(16) 0.0661(6) Uani 1 1 d . . . . .
H37A H 0.9383 0.1181 0.8713 0.099 Uiso 1 1 calc R U . . .
H37B H 0.8913 0.0727 0.9396 0.099 Uiso 1 1 calc R U . . .
H37C H 0.7950 0.0929 0.8351 0.099 Uiso 1 1 calc R U . . .
C38 C 0.91677(15) 0.01655(8) 0.83457(11) 0.0381(4) Uani 1 1 d . . . . .
C39 C 0.8535(2) -0.04859(11) 0.84298(15) 0.0688(6) Uani 1 1 d . . . . .
H39A H 0.8761 -0.0852 0.8079 0.103 Uiso 1 1 calc R U . . .
H39B H 0.7620 -0.0420 0.8163 0.103 Uiso 1 1 calc R U . . .
H39C H 0.8807 -0.0615 0.9103 0.103 Uiso 1 1 calc R U . . .


_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
N1 C7 1.3221(17) . ?
N1 C1 1.3887(17) . ?
N2 C7 1.3622(16) . ?
N2 C6 1.3774(18) . ?
N2 H2B 0.8800 . ?
N3 C8 1.3398(17) . ?
N3 C12 1.3484(18) . ?
N4 C9 1.3705(16) . ?
N4 C18 1.3829(16) . ?
N4 H4B 0.8800 . ?
N5 C25 1.3226(17) . ?
N5 C19 1.3909(17) . ?
N6 C25 1.3626(17) . ?
N6 C24 1.3770(18) . ?
N6 H6A 0.8800 . ?
N7 C26 1.3444(17) . ?
N7 C30 1.3492(18) . ?
N8 C27 1.3716(16) . ?
N8 C36 1.3810(17) . ?
N8 H8A 0.8800 . ?
O1 C38 1.2070(19) . ?
C1 C2 1.397(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.377(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5A 0.9500 . ?
C7 C8 1.4567(18) . ?
C8 C9 1.4016(18) . ?
C9 C10 1.4120(18) . ?
C10 C11 1.3886(19) . ?
C10 C13 1.4445(18) . ?
C11 C12 1.3798(19) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3969(18) . ?
C13 C18 1.4101(18) . ?
C14 C15 1.378(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.396(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.3965(19) . ?
C17 H17A 0.9500 . ?
C19 C20 1.397(2) . ?
C19 C24 1.4055(19) . ?
C20 C21 1.376(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.399(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23A 0.9500 . ?
C25 C26 1.4606(19) . ?
C26 C27 1.4003(18) . ?
C27 C28 1.4137(19) . ?
C28 C29 1.3901(19) . ?
C28 C31 1.4431(19) . ?
C29 C30 1.383(2) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(2) . ?
C31 C36 1.4143(19) . ?
C32 C33 1.375(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.403(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.3970(19) . ?
C35 H35A 0.9500 . ?
C37 C38 1.493(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.489(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C1 104.40(11) . . ?
C7 N2 C6 106.48(11) . . ?
C7 N2 H2B 126.8 . . ?
C6 N2 H2B 126.8 . . ?
C8 N3 C12 118.87(12) . . ?
C9 N4 C18 108.63(11) . . ?
C9 N4 H4B 125.7 . . ?
C18 N4 H4B 125.7 . . ?
C25 N5 C19 104.47(11) . . ?
C25 N6 C24 106.58(11) . . ?
C25 N6 H6A 126.7 . . ?
C24 N6 H6A 126.7 . . ?
C26 N7 C30 118.32(12) . . ?
C27 N8 C36 108.59(11) . . ?
C27 N8 H8A 125.7 . . ?
C36 N8 H8A 125.7 . . ?
N1 C1 C2 129.63(14) . . ?
N1 C1 C6 109.93(12) . . ?
C2 C1 C6 120.44(13) . . ?
C3 C2 C1 117.40(16) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C2 C3 C4 121.67(15) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 121.87(15) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 116.61(16) . . ?
C4 C5 H5A 121.7 . . ?
C6 C5 H5A 121.7 . . ?
N2 C6 C5 132.32(14) . . ?
N2 C6 C1 105.67(12) . . ?
C5 C6 C1 122.01(14) . . ?
N1 C7 N2 113.52(12) . . ?
N1 C7 C8 123.43(12) . . ?
N2 C7 C8 123.03(12) . . ?
N3 C8 C9 120.78(12) . . ?
N3 C8 C7 117.83(11) . . ?
C9 C8 C7 121.38(12) . . ?
N4 C9 C8 130.85(12) . . ?
N4 C9 C10 109.48(11) . . ?
C8 C9 C10 119.67(12) . . ?
C11 C10 C9 118.65(12) . . ?
C11 C10 C13 134.97(13) . . ?
C9 C10 C13 106.35(11) . . ?
C12 C11 C10 117.76(13) . . ?
C12 C11 H11A 121.1 . . ?
C10 C11 H11A 121.1 . . ?
N3 C12 C11 124.23(13) . . ?
N3 C12 H12A 117.9 . . ?
C11 C12 H12A 117.9 . . ?
C14 C13 C18 120.07(12) . . ?
C14 C13 C10 133.66(13) . . ?
C18 C13 C10 106.24(11) . . ?
C15 C14 C13 118.20(13) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C14 C15 C16 121.36(13) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 121.66(13) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 117.33(13) . . ?
C16 C17 H17A 121.3 . . ?
C18 C17 H17A 121.3 . . ?
N4 C18 C17 129.35(13) . . ?
N4 C18 C13 109.28(11) . . ?
C17 C18 C13 121.37(12) . . ?
N5 C19 C20 130.12(13) . . ?
N5 C19 C24 109.73(12) . . ?
C20 C19 C24 120.14(13) . . ?
C21 C20 C19 117.52(14) . . ?
C21 C20 H20A 121.2 . . ?
C19 C20 H20A 121.2 . . ?
C20 C21 C22 121.89(15) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C23 C22 C21 121.62(15) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 116.55(15) . . ?
C22 C23 H23A 121.7 . . ?
C24 C23 H23A 121.7 . . ?
N6 C24 C23 132.04(14) . . ?
N6 C24 C19 105.65(12) . . ?
C23 C24 C19 122.28(14) . . ?
N5 C25 N6 113.57(12) . . ?
N5 C25 C26 124.06(12) . . ?
N6 C25 C26 122.36(12) . . ?
N7 C26 C27 120.94(12) . . ?
N7 C26 C25 117.91(12) . . ?
C27 C26 C25 121.14(12) . . ?
N8 C27 C26 130.47(12) . . ?
N8 C27 C28 109.54(11) . . ?
C26 C27 C28 119.98(12) . . ?
C29 C28 C27 118.33(12) . . ?
C29 C28 C31 135.33(13) . . ?
C27 C28 C31 106.34(12) . . ?
C30 C29 C28 117.75(13) . . ?
C30 C29 H29A 121.1 . . ?
C28 C29 H29A 121.1 . . ?
N7 C30 C29 124.64(13) . . ?
N7 C30 H30A 117.7 . . ?
C29 C30 H30A 117.7 . . ?
C32 C31 C36 120.00(13) . . ?
C32 C31 C28 133.79(13) . . ?
C36 C31 C28 106.19(12) . . ?
C33 C32 C31 118.70(14) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
C32 C33 C34 120.85(14) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 121.87(13) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C34 C35 C36 117.31(13) . . ?
C34 C35 H35A 121.3 . . ?
C36 C35 H35A 121.3 . . ?
N8 C36 C35 129.41(13) . . ?
N8 C36 C31 109.33(11) . . ?
C35 C36 C31 121.26(13) . . ?
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 . . ?
O1 C38 C39 121.28(17) . . ?
O1 C38 C37 120.97(16) . . ?
C39 C38 C37 117.75(17) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 179.78(15) . . . . ?
C7 N1 C1 C6 -0.41(15) . . . . ?
N1 C1 C2 C3 179.75(15) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C7 N2 C6 C5 179.77(16) . . . . ?
C7 N2 C6 C1 0.48(15) . . . . ?
C4 C5 C6 N2 -179.55(16) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
N1 C1 C6 N2 -0.05(16) . . . . ?
C2 C1 C6 N2 179.77(13) . . . . ?
N1 C1 C6 C5 -179.43(14) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C1 N1 C7 N2 0.75(15) . . . . ?
C1 N1 C7 C8 -177.39(12) . . . . ?
C6 N2 C7 N1 -0.81(16) . . . . ?
C6 N2 C7 C8 177.34(12) . . . . ?
C12 N3 C8 C9 1.90(19) . . . . ?
C12 N3 C8 C7 -176.92(12) . . . . ?
N1 C7 C8 N3 -173.11(12) . . . . ?
N2 C7 C8 N3 8.93(19) . . . . ?
N1 C7 C8 C9 8.1(2) . . . . ?
N2 C7 C8 C9 -169.89(13) . . . . ?
C18 N4 C9 C8 -178.81(13) . . . . ?
C18 N4 C9 C10 0.76(15) . . . . ?
N3 C8 C9 N4 177.06(13) . . . . ?
C7 C8 C9 N4 -4.2(2) . . . . ?
N3 C8 C9 C10 -2.47(19) . . . . ?
C7 C8 C9 C10 176.31(12) . . . . ?
N4 C9 C10 C11 -178.44(12) . . . . ?
C8 C9 C10 C11 1.18(19) . . . . ?
N4 C9 C10 C13 -0.02(14) . . . . ?
C8 C9 C10 C13 179.60(12) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C13 C10 C11 C12 -177.31(14) . . . . ?
C8 N3 C12 C11 -0.1(2) . . . . ?
C10 C11 C12 N3 -1.2(2) . . . . ?
C11 C10 C13 C14 -0.5(3) . . . . ?
C9 C10 C13 C14 -178.53(14) . . . . ?
C11 C10 C13 C18 177.34(15) . . . . ?
C9 C10 C13 C18 -0.70(14) . . . . ?
C18 C13 C14 C15 -1.3(2) . . . . ?
C10 C13 C14 C15 176.33(14) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C15 C16 C17 C18 -0.9(2) . . . . ?
C9 N4 C18 C17 177.68(14) . . . . ?
C9 N4 C18 C13 -1.22(15) . . . . ?
C16 C17 C18 N4 -178.05(14) . . . . ?
C16 C17 C18 C13 0.7(2) . . . . ?
C14 C13 C18 N4 179.36(12) . . . . ?
C10 C13 C18 N4 1.18(14) . . . . ?
C14 C13 C18 C17 0.4(2) . . . . ?
C10 C13 C18 C17 -177.82(12) . . . . ?
C25 N5 C19 C20 -178.83(14) . . . . ?
C25 N5 C19 C24 0.11(15) . . . . ?
N5 C19 C20 C21 177.94(14) . . . . ?
C24 C19 C20 C21 -0.9(2) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C25 N6 C24 C23 178.24(15) . . . . ?
C25 N6 C24 C19 0.18(14) . . . . ?
C22 C23 C24 N6 -177.57(14) . . . . ?
C22 C23 C24 C19 0.2(2) . . . . ?
N5 C19 C24 N6 -0.18(15) . . . . ?
C20 C19 C24 N6 178.88(12) . . . . ?
N5 C19 C24 C23 -178.48(13) . . . . ?
C20 C19 C24 C23 0.6(2) . . . . ?
C19 N5 C25 N6 0.01(15) . . . . ?
C19 N5 C25 C26 178.91(12) . . . . ?
C24 N6 C25 N5 -0.12(15) . . . . ?
C24 N6 C25 C26 -179.05(12) . . . . ?
C30 N7 C26 C27 1.72(19) . . . . ?
C30 N7 C26 C25 -177.67(12) . . . . ?
N5 C25 C26 N7 -166.99(12) . . . . ?
N6 C25 C26 N7 11.82(19) . . . . ?
N5 C25 C26 C27 13.6(2) . . . . ?
N6 C25 C26 C27 -167.57(12) . . . . ?
C36 N8 C27 C26 178.98(13) . . . . ?
C36 N8 C27 C28 0.02(15) . . . . ?
N7 C26 C27 N8 178.68(13) . . . . ?
C25 C26 C27 N8 -1.9(2) . . . . ?
N7 C26 C27 C28 -2.4(2) . . . . ?
C25 C26 C27 C28 176.92(12) . . . . ?
N8 C27 C28 C29 -179.54(12) . . . . ?
C26 C27 C28 C29 1.37(19) . . . . ?
N8 C27 C28 C31 0.22(15) . . . . ?
C26 C27 C28 C31 -178.87(12) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C31 C28 C29 C30 -179.37(15) . . . . ?
C26 N7 C30 C29 0.0(2) . . . . ?
C28 C29 C30 N7 -1.1(2) . . . . ?
C29 C28 C31 C32 0.8(3) . . . . ?
C27 C28 C31 C32 -178.92(15) . . . . ?
C29 C28 C31 C36 179.34(15) . . . . ?
C27 C28 C31 C36 -0.36(15) . . . . ?
C36 C31 C32 C33 0.6(2) . . . . ?
C28 C31 C32 C33 178.96(15) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C32 C33 C34 C35 -0.6(2) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C27 N8 C36 C35 179.66(14) . . . . ?
C27 N8 C36 C31 -0.25(15) . . . . ?
C34 C35 C36 N8 -179.65(13) . . . . ?
C34 C35 C36 C31 0.2(2) . . . . ?
C32 C31 C36 N8 179.18(12) . . . . ?
C28 C31 C36 N8 0.38(15) . . . . ?
C32 C31 C36 C35 -0.7(2) . . . . ?
C28 C31 C36 C35 -179.54(12) . . . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 1061866'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 F10 Ir N6 O2 P'
_chemical_formula_sum            'C44 H36 F10 Ir N6 O2 P'
_chemical_formula_weight         1093.96

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5758(12)
_cell_length_b                   14.436(2)
_cell_length_c                   17.199(3)
_cell_angle_alpha                79.430(4)
_cell_angle_beta                 89.672(4)
_cell_angle_gamma                84.686(5)
_cell_volume                     2084.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10175
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.334
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19436
_diffrn_reflns_av_unetI/netI     0.1628
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9390
_reflns_number_gt                7800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 As atoms of solvent molecules, the Ueqs of C43 and C44 are isotropic because they have a large ADP max/min ratio.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9390
_refine_ls_number_parameters     579
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   0.992
_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_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 0.03763(2) 0.70793(2) 0.24114(2) 0.01638(8) Uani 1 1 d . . . . .
P1 P 0.50348(16) 0.02658(14) 0.23470(11) 0.0304(4) Uani 1 1 d . . . . .
F1 F 0.4937(3) 0.5159(3) 0.1003(3) 0.0430(12) Uani 1 1 d . . . . .
F2 F 0.0131(4) 0.5949(3) -0.0319(2) 0.0394(11) Uani 1 1 d . . . . .
F3 F -0.3051(4) 0.4192(3) 0.3624(3) 0.0426(11) Uani 1 1 d . . . . .
F4 F 0.1945(4) 0.4195(3) 0.4699(3) 0.0403(10) Uani 1 1 d . . . . .
F5 F 0.4557(5) 0.1129(4) 0.1642(3) 0.0677(15) Uani 1 1 d . . . . .
F6 F 0.5515(5) -0.0614(5) 0.3048(4) 0.086(2) Uani 1 1 d . . . . .
F7 F 0.6779(4) 0.0156(3) 0.2021(3) 0.0459(11) Uani 1 1 d . . . . .
F8 F 0.5545(5) 0.0945(5) 0.2884(4) 0.084(2) Uani 1 1 d . . . . .
F9 F 0.3294(4) 0.0386(4) 0.2669(3) 0.0672(17) Uani 1 1 d . . . . .
F10 F 0.4499(5) -0.0432(4) 0.1824(5) 0.093(3) Uani 1 1 d . . . . .
N1 N -0.1471(5) 0.7197(4) 0.1638(3) 0.0216(11) Uani 1 1 d . . . . .
N2 N 0.2308(5) 0.6818(4) 0.3136(3) 0.0214(11) Uani 1 1 d . . . . .
N3 N 0.0801(4) 0.8455(4) 0.1834(3) 0.0204(11) Uani 1 1 d . . . . .
N4 N 0.0430(5) 1.0014(4) 0.1768(3) 0.0220(11) Uani 1 1 d . . . . .
H4A H 0.0133 1.0565 0.1898 0.026 Uiso 1 1 calc R U . . .
N5 N -0.0606(5) 0.7984(4) 0.3197(3) 0.0208(11) Uani 1 1 d . . . . .
N6 N -0.0899(5) 1.0496(4) 0.3415(3) 0.0270(12) Uani 1 1 d . . . . .
H6A H -0.0536 1.0873 0.3007 0.032 Uiso 1 1 calc R U . . .
O1 O 0.9694(5) 0.1844(4) 0.2056(3) 0.0436(13) Uani 1 1 d . . . . .
H1A H 1.0516 0.2132 0.1970 0.052 Uiso 1 1 d R U . . .
O2 O 1.2382(9) 0.2724(7) 0.1817(6) 0.111(3) Uani 1 1 d . . . . .
H2B H 1.3066 0.2266 0.1788 0.133 Uiso 1 1 d R U . . .
C1 C 0.1353(6) 0.6365(4) 0.1615(4) 0.0213(12) Uani 1 1 d . . . . .
C2 C 0.2906(6) 0.5950(4) 0.1628(4) 0.0247(13) Uani 1 1 d . . . . .
H2A H 0.3580 0.5938 0.2066 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3429(6) 0.5558(5) 0.0983(4) 0.0304(15) Uani 1 1 d . . . . .
C4 C 0.2532(7) 0.5559(5) 0.0315(4) 0.0326(16) Uani 1 1 d . . . . .
H4B H 0.2946 0.5313 -0.0126 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1010(6) 0.5938(5) 0.0333(4) 0.0305(16) Uani 1 1 d . . . . .
C6 C 0.0377(6) 0.6351(4) 0.0950(4) 0.0229(13) Uani 1 1 d . . . . .
C7 C -0.1201(6) 0.6811(4) 0.0975(4) 0.0238(13) Uani 1 1 d . . . . .
C8 C -0.2397(6) 0.6892(5) 0.0409(4) 0.0274(14) Uani 1 1 d . . . . .
H8A H -0.2219 0.6631 -0.0056 0.033 Uiso 1 1 calc R U . . .
C9 C -0.3862(6) 0.7362(5) 0.0530(4) 0.0340(16) Uani 1 1 d . . . . .
H9A H -0.4689 0.7404 0.0156 0.041 Uiso 1 1 calc R U . . .
C10 C -0.4088(6) 0.7756(5) 0.1188(4) 0.0307(15) Uani 1 1 d . . . . .
H10A H -0.5068 0.8086 0.1268 0.037 Uiso 1 1 calc R U . . .
C11 C -0.2882(5) 0.7675(5) 0.1742(4) 0.0258(13) Uani 1 1 d . . . . .
H11A H -0.3044 0.7956 0.2197 0.031 Uiso 1 1 calc R U . . .
C12 C -0.0111(5) 0.5867(4) 0.3083(4) 0.0199(12) Uani 1 1 d . . . . .
C13 C -0.1491(6) 0.5402(5) 0.3082(4) 0.0276(14) Uani 1 1 d . . . . .
H13A H -0.2299 0.5649 0.2705 0.033 Uiso 1 1 calc R U . . .
C14 C -0.1667(6) 0.4596(5) 0.3625(4) 0.0279(14) Uani 1 1 d . . . . .
C15 C -0.0542(6) 0.4179(5) 0.4171(4) 0.0299(15) Uani 1 1 d . . . . .
H15A H -0.0695 0.3618 0.4538 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0816(6) 0.4611(5) 0.4164(4) 0.0260(13) Uani 1 1 d . . . . .
C17 C 0.1074(5) 0.5440(4) 0.3644(4) 0.0213(12) Uani 1 1 d . . . . .
C18 C 0.2446(6) 0.5980(4) 0.3647(4) 0.0235(13) Uani 1 1 d . . . . .
C19 C 0.3807(6) 0.5713(5) 0.4115(4) 0.0326(14) Uani 1 1 d . . . . .
H19A H 0.3920 0.5124 0.4471 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4996(6) 0.6326(5) 0.4050(5) 0.0366(17) Uani 1 1 d . . . . .
H20A H 0.5937 0.6149 0.4352 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4791(6) 0.7178(5) 0.3551(4) 0.0278(14) Uani 1 1 d . . . . .
H21A H 0.5567 0.7612 0.3517 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3455(6) 0.7402(4) 0.3099(4) 0.0238(13) Uani 1 1 d . . . . .
H22A H 0.3331 0.7993 0.2746 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1398(5) 0.8892(4) 0.1124(4) 0.0201(12) Uani 1 1 d . . . . .
C24 C 0.2120(5) 0.8507(5) 0.0506(4) 0.0247(13) Uani 1 1 d . . . . .
H24A H 0.2253 0.7843 0.0522 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2628(6) 0.9136(5) -0.0125(4) 0.0274(14) Uani 1 1 d . . . . .
H25A H 0.3151 0.8900 -0.0547 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2392(6) 1.0121(5) -0.0161(4) 0.0318(15) Uani 1 1 d . . . . .
H26A H 0.2751 1.0531 -0.0609 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1662(6) 1.0504(5) 0.0428(4) 0.0291(14) Uani 1 1 d . . . . .
H27A H 0.1496 1.1170 0.0400 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1171(6) 0.9870(4) 0.1074(4) 0.0220(12) Uani 1 1 d . . . . .
C29 C 0.0249(5) 0.9157(4) 0.2207(3) 0.0178(11) Uani 1 1 d . . . . .
C30 C -0.0456(5) 0.8917(4) 0.2979(4) 0.0178(12) Uani 1 1 d . . . . .
C31 C -0.0930(6) 0.9534(4) 0.3499(4) 0.0226(13) Uani 1 1 d . . . . .
C32 C -0.1560(6) 0.9167(5) 0.4245(4) 0.0248(13) Uani 1 1 d . . . . .
C33 C -0.1702(6) 0.8215(4) 0.4444(4) 0.0250(13) Uani 1 1 d . . . . .
H33A H -0.2139 0.7955 0.4935 0.030 Uiso 1 1 calc R U . . .
C34 C -0.1195(6) 0.7643(4) 0.3916(4) 0.0235(13) Uani 1 1 d . . . . .
H34A H -0.1261 0.6980 0.4061 0.028 Uiso 1 1 calc R U . . .
C35 C -0.1954(7) 0.9979(5) 0.4615(4) 0.0275(14) Uani 1 1 d . . . . .
C36 C -0.1541(6) 1.0766(5) 0.4087(4) 0.0279(14) Uani 1 1 d . . . . .
C37 C -0.1792(7) 1.1681(5) 0.4255(5) 0.0365(17) Uani 1 1 d . . . . .
H37A H -0.1507 1.2218 0.3895 0.044 Uiso 1 1 calc R U . . .
C38 C -0.2475(8) 1.1761(6) 0.4973(5) 0.045(2) Uani 1 1 d . . . . .
H38A H -0.2665 1.2372 0.5106 0.054 Uiso 1 1 calc R U . . .
C39 C -0.2891(9) 1.0990(6) 0.5505(5) 0.046(2) Uani 1 1 d . . . . .
H39A H -0.3363 1.1087 0.5988 0.055 Uiso 1 1 calc R U . . .
C40 C -0.2640(7) 1.0071(5) 0.5355(4) 0.0349(16) Uani 1 1 d . . . . .
H40A H -0.2910 0.9539 0.5726 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7956(12) 0.3278(8) 0.1957(7) 0.082(3) Uani 1 1 d . . . . .
H41A H 0.7080 0.3654 0.1651 0.124 Uiso 1 1 calc R U . . .
H41B H 0.8866 0.3647 0.1919 0.124 Uiso 1 1 calc R U . . .
H41C H 0.7655 0.3113 0.2512 0.124 Uiso 1 1 calc R U . . .
C42 C 0.8353(9) 0.2416(6) 0.1644(6) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.7438 0.2038 0.1694 0.060 Uiso 1 1 calc R U . . .
H42B H 0.8593 0.2585 0.1074 0.060 Uiso 1 1 calc R U . . .
C43 C 1.301(2) 0.2832(14) 0.3131(12) 0.176(7) Uani 1 1 d . U . . .
H43A H 1.3213 0.3321 0.3436 0.264 Uiso 1 1 calc R U . . .
H43B H 1.3887 0.2335 0.3209 0.264 Uiso 1 1 calc R U . . .
H43C H 1.2043 0.2557 0.3312 0.264 Uiso 1 1 calc R U . . .
C44 C 1.2865(17) 0.3241(12) 0.2317(11) 0.125(5) Uani 1 1 d . U . . .
H44B H 1.2130 0.3820 0.2270 0.150 Uiso 1 1 calc R U . . .
H44A H 1.3898 0.3444 0.2136 0.150 Uiso 1 1 calc R U . . .


_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 C12 1.990(6) . ?
Ir1 C1 1.996(5) . ?
Ir1 N2 2.043(5) . ?
Ir1 N1 2.049(5) . ?
Ir1 N3 2.114(5) . ?
Ir1 N5 2.161(4) . ?
P1 F8 1.556(4) . ?
P1 F10 1.567(4) . ?
P1 F9 1.595(4) . ?
P1 F5 1.595(6) . ?
P1 F7 1.599(4) . ?
P1 F6 1.607(7) . ?
F1 C3 1.364(6) . ?
F2 C5 1.352(7) . ?
F3 C14 1.370(6) . ?
F4 C16 1.359(7) . ?
N1 C11 1.364(7) . ?
N1 C7 1.368(7) . ?
N2 C22 1.348(6) . ?
N2 C18 1.354(9) . ?
N3 C29 1.344(6) . ?
N3 C23 1.386(8) . ?
N4 C29 1.347(8) . ?
N4 C28 1.388(7) . ?
N4 H4A 0.8800 . ?
N5 C30 1.349(8) . ?
N5 C34 1.357(8) . ?
N6 C31 1.372(8) . ?
N6 C36 1.381(7) . ?
N6 H6A 0.8800 . ?
O1 C42 1.459(10) . ?
O1 H1A 0.8500 . ?
O2 C44 1.329(13) . ?
O2 H2B 0.8500 . ?
C1 C2 1.408(7) . ?
C1 C6 1.426(8) . ?
C2 C3 1.388(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(9) . ?
C4 C5 1.370(8) . ?
C4 H4B 0.9500 . ?
C5 C6 1.394(8) . ?
C6 C7 1.455(7) . ?
C7 C8 1.401(8) . ?
C8 C9 1.404(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.361(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(8) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.413(7) . ?
C12 C17 1.422(8) . ?
C13 C14 1.371(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.368(10) . ?
C15 C16 1.370(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(9) . ?
C17 C18 1.471(7) . ?
C18 C19 1.405(8) . ?
C19 C20 1.402(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.363(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.367(8) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C28 1.395(8) . ?
C23 C24 1.403(7) . ?
C24 C25 1.378(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.407(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.363(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.394(9) . ?
C27 H27A 0.9500 . ?
C29 C30 1.454(8) . ?
C30 C31 1.406(7) . ?
C31 C32 1.420(9) . ?
C32 C33 1.371(9) . ?
C32 C35 1.445(7) . ?
C33 C34 1.379(7) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(10) . ?
C35 C40 1.423(9) . ?
C36 C37 1.400(8) . ?
C37 C38 1.384(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.378(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.393(9) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.456(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.42(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44B 0.9900 . ?
C44 H44A 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
C12 Ir1 C1 89.9(2) . . ?
C12 Ir1 N2 80.4(2) . . ?
C1 Ir1 N2 93.7(2) . . ?
C12 Ir1 N1 96.5(2) . . ?
C1 Ir1 N1 80.2(2) . . ?
N2 Ir1 N1 173.19(16) . . ?
C12 Ir1 N3 172.05(18) . . ?
C1 Ir1 N3 97.9(2) . . ?
N2 Ir1 N3 97.68(18) . . ?
N1 Ir1 N3 86.20(18) . . ?
C12 Ir1 N5 96.0(2) . . ?
C1 Ir1 N5 174.1(2) . . ?
N2 Ir1 N5 86.95(16) . . ?
N1 Ir1 N5 99.45(16) . . ?
N3 Ir1 N5 76.11(18) . . ?
F8 P1 F10 178.6(4) . . ?
F8 P1 F9 89.5(3) . . ?
F10 P1 F9 89.6(3) . . ?
F8 P1 F5 91.8(4) . . ?
F10 P1 F5 89.3(4) . . ?
F9 P1 F5 88.3(3) . . ?
F8 P1 F7 90.2(2) . . ?
F10 P1 F7 90.8(3) . . ?
F9 P1 F7 179.4(4) . . ?
F5 P1 F7 91.2(3) . . ?
F8 P1 F6 89.0(4) . . ?
F10 P1 F6 89.9(4) . . ?
F9 P1 F6 91.9(3) . . ?
F5 P1 F6 179.2(4) . . ?
F7 P1 F6 88.6(3) . . ?
C11 N1 C7 120.4(5) . . ?
C11 N1 Ir1 123.0(4) . . ?
C7 N1 Ir1 116.5(3) . . ?
C22 N2 C18 119.7(5) . . ?
C22 N2 Ir1 123.8(5) . . ?
C18 N2 Ir1 116.4(3) . . ?
C29 N3 C23 106.0(5) . . ?
C29 N3 Ir1 115.1(4) . . ?
C23 N3 Ir1 138.7(4) . . ?
C29 N4 C28 107.6(4) . . ?
C29 N4 H4A 126.2 . . ?
C28 N4 H4A 126.2 . . ?
C30 N5 C34 120.1(4) . . ?
C30 N5 Ir1 116.6(4) . . ?
C34 N5 Ir1 122.9(4) . . ?
C31 N6 C36 107.7(5) . . ?
C31 N6 H6A 126.1 . . ?
C36 N6 H6A 126.1 . . ?
C42 O1 H1A 110.3 . . ?
C44 O2 H2B 110.0 . . ?
C2 C1 C6 118.8(5) . . ?
C2 C1 Ir1 126.4(4) . . ?
C6 C1 Ir1 114.6(4) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
F1 C3 C4 117.8(5) . . ?
F1 C3 C2 117.8(5) . . ?
C4 C3 C2 124.5(5) . . ?
C5 C4 C3 115.7(5) . . ?
C5 C4 H4B 122.1 . . ?
C3 C4 H4B 122.1 . . ?
F2 C5 C4 116.1(5) . . ?
F2 C5 C6 119.7(5) . . ?
C4 C5 C6 124.0(6) . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C7 126.0(5) . . ?
C1 C6 C7 115.5(5) . . ?
N1 C7 C8 119.5(5) . . ?
N1 C7 C6 113.1(5) . . ?
C8 C7 C6 127.3(5) . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
N1 C11 C10 120.8(5) . . ?
N1 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C13 C12 C17 117.0(6) . . ?
C13 C12 Ir1 128.1(5) . . ?
C17 C12 Ir1 114.9(3) . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 123.5(5) . . ?
C15 C14 F3 118.3(6) . . ?
C13 C14 F3 118.1(6) . . ?
C14 C15 C16 116.7(7) . . ?
C14 C15 H15A 121.6 . . ?
C16 C15 H15A 121.6 . . ?
F4 C16 C15 117.0(6) . . ?
F4 C16 C17 119.7(5) . . ?
C15 C16 C17 123.3(6) . . ?
C16 C17 C12 119.2(4) . . ?
C16 C17 C18 126.0(5) . . ?
C12 C17 C18 114.6(6) . . ?
N2 C18 C19 119.7(5) . . ?
N2 C18 C17 113.4(5) . . ?
C19 C18 C17 126.9(6) . . ?
C20 C19 C18 119.3(7) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C21 C20 C19 119.4(6) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
N2 C22 C21 122.6(6) . . ?
N2 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N3 C23 C28 108.9(5) . . ?
N3 C23 C24 130.8(6) . . ?
C28 C23 C24 120.4(6) . . ?
C25 C24 C23 116.9(6) . . ?
C25 C24 H24A 121.5 . . ?
C23 C24 H24A 121.5 . . ?
C24 C25 C26 121.7(6) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C27 C26 C25 121.9(7) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C26 C27 C28 116.6(6) . . ?
C26 C27 H27A 121.7 . . ?
C28 C27 H27A 121.7 . . ?
N4 C28 C27 131.6(5) . . ?
N4 C28 C23 106.0(5) . . ?
C27 C28 C23 122.4(5) . . ?
N3 C29 N4 111.5(5) . . ?
N3 C29 C30 118.9(5) . . ?
N4 C29 C30 129.5(5) . . ?
N5 C30 C31 119.5(6) . . ?
N5 C30 C29 113.0(4) . . ?
C31 C30 C29 127.4(6) . . ?
N6 C31 C30 130.5(6) . . ?
N6 C31 C32 109.9(5) . . ?
C30 C31 C32 119.7(6) . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 C35 135.4(6) . . ?
C31 C32 C35 105.5(6) . . ?
C32 C33 C34 118.6(6) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
N5 C34 C33 122.9(6) . . ?
N5 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
C36 C35 C40 121.1(5) . . ?
C36 C35 C32 106.7(5) . . ?
C40 C35 C32 132.2(6) . . ?
N6 C36 C35 110.2(5) . . ?
N6 C36 C37 128.0(7) . . ?
C35 C36 C37 121.8(6) . . ?
C38 C37 C36 116.5(7) . . ?
C38 C37 H37A 121.7 . . ?
C36 C37 H37A 121.7 . . ?
C39 C38 C37 122.6(6) . . ?
C39 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
C38 C39 C40 122.0(7) . . ?
C38 C39 H39A 119.0 . . ?
C40 C39 H39A 119.0 . . ?
C39 C40 C35 116.0(7) . . ?
C39 C40 H40A 122.0 . . ?
C35 C40 H40A 122.0 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C41 112.0(7) . . ?
O1 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
O1 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 C43 118.7(17) . . ?
O2 C44 H44B 107.6 . . ?
C43 C44 H44B 107.6 . . ?
O2 C44 H44A 107.6 . . ?
C43 C44 H44A 107.6 . . ?
H44B C44 H44A 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(9) . . . . ?
Ir1 C1 C2 C3 -173.8(5) . . . . ?
C1 C2 C3 F1 179.9(6) . . . . ?
C1 C2 C3 C4 1.1(10) . . . . ?
F1 C3 C4 C5 177.9(6) . . . . ?
C2 C3 C4 C5 -3.3(11) . . . . ?
C3 C4 C5 F2 179.5(6) . . . . ?
C3 C4 C5 C6 3.4(11) . . . . ?
F2 C5 C6 C1 -177.4(6) . . . . ?
C4 C5 C6 C1 -1.4(10) . . . . ?
F2 C5 C6 C7 0.3(10) . . . . ?
C4 C5 C6 C7 176.2(7) . . . . ?
C2 C1 C6 C5 -0.9(9) . . . . ?
Ir1 C1 C6 C5 174.6(5) . . . . ?
C2 C1 C6 C7 -178.9(6) . . . . ?
Ir1 C1 C6 C7 -3.3(7) . . . . ?
C11 N1 C7 C8 -1.3(9) . . . . ?
Ir1 N1 C7 C8 -178.0(5) . . . . ?
C11 N1 C7 C6 178.3(5) . . . . ?
Ir1 N1 C7 C6 1.6(7) . . . . ?
C5 C6 C7 N1 -176.7(6) . . . . ?
C1 C6 C7 N1 1.1(8) . . . . ?
C5 C6 C7 C8 2.9(11) . . . . ?
C1 C6 C7 C8 -179.4(6) . . . . ?
N1 C7 C8 C9 -0.5(10) . . . . ?
C6 C7 C8 C9 179.9(6) . . . . ?
C7 C8 C9 C10 1.8(11) . . . . ?
C8 C9 C10 C11 -1.3(11) . . . . ?
C7 N1 C11 C10 1.9(9) . . . . ?
Ir1 N1 C11 C10 178.3(5) . . . . ?
C9 C10 C11 N1 -0.5(11) . . . . ?
C17 C12 C13 C14 2.2(8) . . . . ?
Ir1 C12 C13 C14 -175.8(4) . . . . ?
C12 C13 C14 C15 -2.0(9) . . . . ?
C12 C13 C14 F3 177.3(4) . . . . ?
C13 C14 C15 C16 0.4(9) . . . . ?
F3 C14 C15 C16 -178.9(5) . . . . ?
C14 C15 C16 F4 -179.3(5) . . . . ?
C14 C15 C16 C17 1.0(8) . . . . ?
F4 C16 C17 C12 179.6(5) . . . . ?
C15 C16 C17 C12 -0.7(8) . . . . ?
F4 C16 C17 C18 -5.0(8) . . . . ?
C15 C16 C17 C18 174.8(5) . . . . ?
C13 C12 C17 C16 -0.9(7) . . . . ?
Ir1 C12 C17 C16 177.3(4) . . . . ?
C13 C12 C17 C18 -176.9(4) . . . . ?
Ir1 C12 C17 C18 1.4(6) . . . . ?
C22 N2 C18 C19 -2.2(8) . . . . ?
Ir1 N2 C18 C19 174.5(4) . . . . ?
C22 N2 C18 C17 177.4(4) . . . . ?
Ir1 N2 C18 C17 -5.9(6) . . . . ?
C16 C17 C18 N2 -172.6(5) . . . . ?
C12 C17 C18 N2 3.0(7) . . . . ?
C16 C17 C18 C19 6.9(9) . . . . ?
C12 C17 C18 C19 -177.5(5) . . . . ?
N2 C18 C19 C20 0.7(9) . . . . ?
C17 C18 C19 C20 -178.9(5) . . . . ?
C18 C19 C20 C21 1.7(9) . . . . ?
C19 C20 C21 C22 -2.6(9) . . . . ?
C18 N2 C22 C21 1.3(7) . . . . ?
Ir1 N2 C22 C21 -175.1(4) . . . . ?
C20 C21 C22 N2 1.1(8) . . . . ?
C29 N3 C23 C28 -0.9(5) . . . . ?
Ir1 N3 C23 C28 172.8(4) . . . . ?
C29 N3 C23 C24 179.7(5) . . . . ?
Ir1 N3 C23 C24 -6.6(9) . . . . ?
N3 C23 C24 C25 -178.6(5) . . . . ?
C28 C23 C24 C25 2.2(7) . . . . ?
C23 C24 C25 C26 -1.9(8) . . . . ?
C24 C25 C26 C27 0.6(9) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C29 N4 C28 C27 -178.6(6) . . . . ?
C29 N4 C28 C23 0.6(5) . . . . ?
C26 C27 C28 N4 178.8(5) . . . . ?
C26 C27 C28 C23 -0.3(8) . . . . ?
N3 C23 C28 N4 0.2(5) . . . . ?
C24 C23 C28 N4 179.6(4) . . . . ?
N3 C23 C28 C27 179.5(5) . . . . ?
C24 C23 C28 C27 -1.1(8) . . . . ?
C23 N3 C29 N4 1.4(5) . . . . ?
Ir1 N3 C29 N4 -174.1(3) . . . . ?
C23 N3 C29 C30 -179.8(4) . . . . ?
Ir1 N3 C29 C30 4.8(6) . . . . ?
C28 N4 C29 N3 -1.3(6) . . . . ?
C28 N4 C29 C30 -179.9(5) . . . . ?
C34 N5 C30 C31 -0.7(7) . . . . ?
Ir1 N5 C30 C31 -173.8(3) . . . . ?
C34 N5 C30 C29 177.7(4) . . . . ?
Ir1 N5 C30 C29 4.6(5) . . . . ?
N3 C29 C30 N5 -6.2(7) . . . . ?
N4 C29 C30 N5 172.3(5) . . . . ?
N3 C29 C30 C31 172.0(5) . . . . ?
N4 C29 C30 C31 -9.4(9) . . . . ?
C36 N6 C31 C30 178.3(5) . . . . ?
C36 N6 C31 C32 -1.7(6) . . . . ?
N5 C30 C31 N6 -179.9(5) . . . . ?
C29 C30 C31 N6 1.9(9) . . . . ?
N5 C30 C31 C32 0.0(8) . . . . ?
C29 C30 C31 C32 -178.1(5) . . . . ?
N6 C31 C32 C33 179.6(5) . . . . ?
C30 C31 C32 C33 -0.3(8) . . . . ?
N6 C31 C32 C35 1.3(6) . . . . ?
C30 C31 C32 C35 -178.7(5) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C35 C32 C33 C34 179.0(6) . . . . ?
C30 N5 C34 C33 1.8(8) . . . . ?
Ir1 N5 C34 C33 174.4(4) . . . . ?
C32 C33 C34 N5 -2.1(8) . . . . ?
C33 C32 C35 C36 -178.4(7) . . . . ?
C31 C32 C35 C36 -0.4(6) . . . . ?
C33 C32 C35 C40 1.1(12) . . . . ?
C31 C32 C35 C40 179.0(6) . . . . ?
C31 N6 C36 C35 1.4(6) . . . . ?
C31 N6 C36 C37 -178.0(6) . . . . ?
C40 C35 C36 N6 179.9(5) . . . . ?
C32 C35 C36 N6 -0.6(7) . . . . ?
C40 C35 C36 C37 -0.6(9) . . . . ?
C32 C35 C36 C37 178.9(6) . . . . ?
N6 C36 C37 C38 179.3(6) . . . . ?
C35 C36 C37 C38 -0.1(9) . . . . ?
C36 C37 C38 C39 0.2(11) . . . . ?
C37 C38 C39 C40 0.5(13) . . . . ?
C38 C39 C40 C35 -1.1(11) . . . . ?
C36 C35 C40 C39 1.2(9) . . . . ?
C32 C35 C40 C39 -178.2(7) . . . . ?

_refine_diff_density_max         2.883
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.200

_shelxl_version_number           2013-2

