# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
#TrackingRef '2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[(ppy)2Ir(tBuN)2CPh]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H39 Ir N4'
_chemical_formula_sum            'C37 H39 Ir N4'
_chemical_formula_weight         731.92

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   11.3066(15)
_cell_length_b                   32.677(4)
_cell_length_c                   8.6138(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3182.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    456
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    4.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2827
_exptl_absorpt_correction_T_max  0.4853
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_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            15868
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.07
_reflns_number_total             4840
_reflns_number_gt                4234
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   no-ref
_refine_ls_hydrogen_treatment    none
_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   -0.009(8)
_refine_ls_number_reflns         4840
_refine_ls_number_parameters     385
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.004
_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 0.888754(15) 0.641699(5) 0.21289(5) 0.01879(7) Uani 1 1 d . . .
N1 N 0.7429(4) 0.66678(14) 0.1090(6) 0.0169(11) Uani 1 1 d . . .
N2 N 1.0402(4) 0.62143(15) 0.3186(6) 0.0219(12) Uani 1 1 d . . .
N3 N 0.8372(5) 0.57919(15) 0.1558(5) 0.0180(12) Uani 1 1 d . . .
N4 N 0.7722(4) 0.60799(14) 0.3682(5) 0.0162(11) Uani 1 1 d . . .
C1 C 0.9003(5) 0.69926(17) 0.2949(7) 0.0200(14) Uani 1 1 d . . .
C2 C 0.8080(5) 0.72521(16) 0.2457(6) 0.0169(16) Uani 1 1 d . . .
C3 C 0.7989(6) 0.76569(19) 0.2996(8) 0.0308(17) Uani 1 1 d . . .
H3 H 0.7360 0.7827 0.2651 0.037 Uiso 1 1 calc R . .
C4 C 0.8821(6) 0.7807(2) 0.4033(9) 0.0389(18) Uani 1 1 d . . .
H4 H 0.8754 0.8078 0.4420 0.047 Uiso 1 1 calc R . .
C5 C 0.9754(6) 0.7558(2) 0.4507(8) 0.0300(16) Uani 1 1 d . . .
H5 H 1.0340 0.7662 0.5193 0.036 Uiso 1 1 calc R . .
C6 C 0.9827(6) 0.71604(19) 0.3979(7) 0.0246(15) Uani 1 1 d . . .
H6 H 1.0462 0.6994 0.4329 0.030 Uiso 1 1 calc R . .
C7 C 0.7205(5) 0.70746(18) 0.1422(7) 0.0196(14) Uani 1 1 d . . .
C8 C 0.6204(5) 0.7261(2) 0.0814(8) 0.0310(16) Uani 1 1 d . . .
H8 H 0.6055 0.7541 0.1031 0.037 Uiso 1 1 calc R . .
C9 C 0.5429(6) 0.7046(2) -0.0092(8) 0.0341(17) Uani 1 1 d . . .
H9 H 0.4747 0.7177 -0.0502 0.041 Uiso 1 1 calc R . .
C10 C 0.5647(6) 0.6634(2) -0.0413(8) 0.0310(17) Uani 1 1 d . . .
H10 H 0.5114 0.6478 -0.1029 0.037 Uiso 1 1 calc R . .
C11 C 0.6666(6) 0.64571(19) 0.0194(7) 0.0216(14) Uani 1 1 d . . .
H11 H 0.6829 0.6178 -0.0031 0.026 Uiso 1 1 calc R . .
C12 C 1.0095(5) 0.65962(19) 0.0543(7) 0.0198(14) Uani 1 1 d . . .
C13 C 1.1269(5) 0.6495(2) 0.0891(9) 0.0268(16) Uani 1 1 d . . .
C14 C 1.2205(6) 0.6586(2) -0.0113(9) 0.0380(18) Uani 1 1 d . . .
H14 H 1.2992 0.6514 0.0157 0.046 Uiso 1 1 calc R . .
C15 C 1.1972(7) 0.6784(2) -0.1509(9) 0.044(2) Uani 1 1 d . . .
H15 H 1.2598 0.6845 -0.2208 0.053 Uiso 1 1 calc R . .
C16 C 0.9894(6) 0.68007(19) -0.0861(7) 0.0272(16) Uani 1 1 d . . .
H16 H 0.9111 0.6879 -0.1132 0.033 Uiso 1 1 calc R . .
C17 C 1.0825(6) 0.6891(2) -0.1872(8) 0.041(2) Uani 1 1 d . . .
H17 H 1.0666 0.7029 -0.2821 0.049 Uiso 1 1 calc R . .
C18 C 1.1426(5) 0.62816(19) 0.2407(8) 0.022(2) Uani 1 1 d . . .
C19 C 1.2496(6) 0.61588(19) 0.3036(9) 0.0355(18) Uani 1 1 d . . .
H19 H 1.3210 0.6205 0.2481 0.043 Uiso 1 1 calc R . .
C20 C 1.1483(6) 0.5905(2) 0.5242(9) 0.0387(19) Uani 1 1 d . . .
H20 H 1.1484 0.5781 0.6240 0.046 Uiso 1 1 calc R . .
C21 C 1.2524(6) 0.5972(2) 0.4451(10) 0.044(2) Uani 1 1 d . . .
H21 H 1.3256 0.5888 0.4888 0.053 Uiso 1 1 calc R . .
C22 C 1.0438(6) 0.6024(2) 0.4546(8) 0.0289(16) Uani 1 1 d . . .
H22 H 0.9714 0.5967 0.5062 0.035 Uiso 1 1 calc R . .
C23 C 0.7693(5) 0.57482(19) 0.2808(7) 0.0206(15) Uani 1 1 d . . .
C24 C 0.6976(5) 0.53686(18) 0.3141(7) 0.0224(14) Uani 1 1 d . . .
C25 C 0.7448(7) 0.5049(2) 0.4005(9) 0.0336(18) Uani 1 1 d . . .
H25 H 0.8221 0.5073 0.4428 0.040 Uiso 1 1 calc R . .
C26 C 0.6798(8) 0.4692(2) 0.4256(9) 0.046(2) Uani 1 1 d . . .
H26 H 0.7130 0.4476 0.4848 0.056 Uiso 1 1 calc R . .
C27 C 0.5838(5) 0.5327(2) 0.2555(7) 0.0298(18) Uani 1 1 d . . .
H27 H 0.5504 0.5542 0.1959 0.036 Uiso 1 1 calc R . .
C28 C 0.5177(7) 0.4974(2) 0.2829(8) 0.0388(19) Uani 1 1 d . . .
H28 H 0.4389 0.4953 0.2454 0.047 Uiso 1 1 calc R . .
C29 C 0.5673(7) 0.4654(2) 0.3648(10) 0.051(2) Uani 1 1 d . . .
H29 H 0.5242 0.4407 0.3792 0.061 Uiso 1 1 calc R . .
C30 C 0.7769(6) 0.5217(2) -0.0267(9) 0.0327(18) Uani 1 1 d . . .
H30A H 0.7472 0.5020 0.0497 0.049 Uiso 1 1 calc R . .
H30B H 0.8071 0.5069 -0.1176 0.049 Uiso 1 1 calc R . .
H30C H 0.7125 0.5399 -0.0587 0.049 Uiso 1 1 calc R . .
C31 C 0.8777(5) 0.54721(18) 0.0465(8) 0.0243(15) Uani 1 1 d . . .
C32 C 0.9675(6) 0.5188(2) 0.1270(8) 0.0389(19) Uani 1 1 d . . .
H32A H 1.0318 0.5352 0.1712 0.058 Uiso 1 1 calc R . .
H32B H 1.0000 0.4995 0.0509 0.058 Uiso 1 1 calc R . .
H32C H 0.9279 0.5036 0.2100 0.058 Uiso 1 1 calc R . .
C33 C 0.9401(6) 0.5695(2) -0.0862(8) 0.0343(17) Uani 1 1 d . . .
H33A H 0.8854 0.5890 -0.1339 0.051 Uiso 1 1 calc R . .
H33B H 0.9657 0.5495 -0.1642 0.051 Uiso 1 1 calc R . .
H33C H 1.0091 0.5841 -0.0457 0.051 Uiso 1 1 calc R . .
C34 C 0.7526(6) 0.6544(2) 0.5863(8) 0.0383(19) Uani 1 1 d . . .
H34A H 0.8306 0.6458 0.6237 0.057 Uiso 1 1 calc R . .
H34B H 0.7033 0.6624 0.6748 0.057 Uiso 1 1 calc R . .
H34C H 0.7617 0.6778 0.5161 0.057 Uiso 1 1 calc R . .
C35 C 0.5732(7) 0.6338(2) 0.4355(10) 0.042(2) Uani 1 1 d . . .
H35A H 0.5858 0.6574 0.3676 0.063 Uiso 1 1 calc R . .
H35B H 0.5220 0.6416 0.5222 0.063 Uiso 1 1 calc R . .
H35C H 0.5356 0.6117 0.3763 0.063 Uiso 1 1 calc R . .
C36 C 0.6935(5) 0.6188(2) 0.4989(7) 0.0242(15) Uani 1 1 d . . .
C37 C 0.6730(7) 0.5846(2) 0.6140(9) 0.047(2) Uani 1 1 d . . .
H37A H 0.6235 0.5635 0.5662 0.071 Uiso 1 1 calc R . .
H37B H 0.6331 0.5955 0.7061 0.071 Uiso 1 1 calc R . .
H37C H 0.7491 0.5727 0.6443 0.071 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 C1 2.013(6) . ?
Ir1 C12 2.018(6) . ?
Ir1 N1 2.047(4) . ?
Ir1 N2 2.050(5) . ?
Ir1 N4 2.177(5) . ?
Ir1 N3 2.180(5) . ?
N1 C11 1.347(7) . ?
N1 C7 1.383(7) . ?
N2 C22 1.327(8) . ?
N2 C18 1.355(8) . ?
N3 C23 1.330(7) . ?
N3 C31 1.479(8) . ?
N4 C23 1.320(7) . ?
N4 C36 1.478(7) . ?
C1 C6 1.399(8) . ?
C1 C2 1.409(8) . ?
C2 C3 1.406(8) . ?
C2 C7 1.453(7) . ?
C3 C4 1.386(9) . ?
C4 C5 1.394(9) . ?
C5 C6 1.378(9) . ?
C7 C8 1.388(8) . ?
C8 C9 1.367(9) . ?
C9 C10 1.399(10) . ?
C10 C11 1.390(9) . ?
C12 C16 1.401(9) . ?
C12 C13 1.402(8) . ?
C13 C14 1.399(9) . ?
C13 C18 1.490(10) . ?
C14 C15 1.390(10) . ?
C15 C17 1.379(10) . ?
C16 C17 1.398(9) . ?
C18 C19 1.385(9) . ?
C19 C21 1.365(9) . ?
C20 C21 1.377(10) . ?
C20 C22 1.381(9) . ?
C23 C24 1.510(8) . ?
C24 C27 1.389(8) . ?
C24 C25 1.390(9) . ?
C25 C26 1.394(10) . ?
C26 C29 1.382(11) . ?
C27 C28 1.395(9) . ?
C28 C29 1.380(10) . ?
C30 C31 1.548(9) . ?
C31 C33 1.527(9) . ?
C31 C32 1.540(8) . ?
C34 C36 1.539(9) . ?
C35 C36 1.545(9) . ?
C36 C37 1.511(9) . ?

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
C1 Ir1 C12 85.6(2) . . ?
C1 Ir1 N1 80.3(2) . . ?
C12 Ir1 N1 97.6(2) . . ?
C1 Ir1 N2 95.3(2) . . ?
C12 Ir1 N2 80.2(2) . . ?
N1 Ir1 N2 175.23(19) . . ?
C1 Ir1 N4 107.2(2) . . ?
C12 Ir1 N4 166.5(2) . . ?
N1 Ir1 N4 89.04(18) . . ?
N2 Ir1 N4 94.00(19) . . ?
C1 Ir1 N3 166.3(2) . . ?
C12 Ir1 N3 107.5(2) . . ?
N1 Ir1 N3 93.50(18) . . ?
N2 Ir1 N3 91.20(19) . . ?
N4 Ir1 N3 60.20(17) . . ?
C11 N1 C7 119.5(5) . . ?
C11 N1 Ir1 124.2(4) . . ?
C7 N1 Ir1 116.2(4) . . ?
C22 N2 C18 119.1(5) . . ?
C22 N2 Ir1 124.7(4) . . ?
C18 N2 Ir1 116.2(4) . . ?
C23 N3 C31 128.2(5) . . ?
C23 N3 Ir1 94.1(4) . . ?
C31 N3 Ir1 136.3(4) . . ?
C23 N4 C36 128.1(5) . . ?
C23 N4 Ir1 94.6(4) . . ?
C36 N4 Ir1 135.3(4) . . ?
C6 C1 C2 116.6(5) . . ?
C6 C1 Ir1 129.2(5) . . ?
C2 C1 Ir1 114.1(4) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 C7 121.9(5) . . ?
C1 C2 C7 116.7(5) . . ?
C4 C3 C2 119.7(6) . . ?
C3 C4 C5 119.8(7) . . ?
C6 C5 C4 119.9(6) . . ?
C5 C6 C1 122.6(6) . . ?
N1 C7 C8 119.6(6) . . ?
N1 C7 C2 112.7(5) . . ?
C8 C7 C2 127.7(6) . . ?
C9 C8 C7 120.9(6) . . ?
C8 C9 C10 119.7(6) . . ?
C11 C10 C9 118.1(7) . . ?
N1 C11 C10 122.3(6) . . ?
C16 C12 C13 116.8(6) . . ?
C16 C12 Ir1 127.8(5) . . ?
C13 C12 Ir1 115.3(5) . . ?
C14 C13 C12 122.2(7) . . ?
C14 C13 C18 123.5(6) . . ?
C12 C13 C18 114.2(5) . . ?
C15 C14 C13 119.4(7) . . ?
C17 C15 C14 119.5(7) . . ?
C17 C16 C12 121.1(7) . . ?
C15 C17 C16 120.9(7) . . ?
N2 C18 C19 120.4(6) . . ?
N2 C18 C13 114.1(5) . . ?
C19 C18 C13 125.5(6) . . ?
C21 C19 C18 119.9(7) . . ?
C21 C20 C22 118.2(7) . . ?
C19 C21 C20 119.5(7) . . ?
N2 C22 C20 122.7(7) . . ?
N4 C23 N3 111.1(5) . . ?
N4 C23 C24 125.4(6) . . ?
N3 C23 C24 123.5(6) . . ?
C27 C24 C25 118.4(6) . . ?
C27 C24 C23 120.6(6) . . ?
C25 C24 C23 120.9(6) . . ?
C24 C25 C26 120.6(7) . . ?
C29 C26 C25 120.2(7) . . ?
C24 C27 C28 121.1(6) . . ?
C29 C28 C27 119.7(7) . . ?
C28 C29 C26 119.9(7) . . ?
N3 C31 C33 106.4(5) . . ?
N3 C31 C32 110.1(5) . . ?
C33 C31 C32 108.6(6) . . ?
N3 C31 C30 114.4(5) . . ?
C33 C31 C30 107.0(6) . . ?
C32 C31 C30 110.1(5) . . ?
N4 C36 C37 114.5(5) . . ?
N4 C36 C34 107.0(5) . . ?
C37 C36 C34 107.7(6) . . ?
N4 C36 C35 109.6(5) . . ?
C37 C36 C35 109.3(6) . . ?
C34 C36 C35 108.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.094
_database_code_depnum_ccdc_archive 'CCDC 908623'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
#TrackingRef '3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[(ppy)2Ir(tBuN)(EtN)CPh]'
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C35 H35 Ir N4), C7 H8'
_chemical_formula_sum            'C77 H78 Ir2 N8'
_chemical_formula_weight         1499.87

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.359(5)
_cell_length_b                   24.368(11)
_cell_length_c                   23.379(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.568(8)
_cell_angle_gamma                90.00
_cell_volume                     6415(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    436
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    4.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3658
_exptl_absorpt_correction_T_max  0.6790
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33602
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1898
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.08
_reflns_number_total             11290
_reflns_number_gt                5601
_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)+(0.0093P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11290
_refine_ls_number_parameters     695
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_restrained_S_all      0.805
_refine_ls_shift/su_max          0.014
_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 0.42306(4) 0.151044(17) 0.436472(19) 0.03299(12) Uani 1 1 d . A 1
Ir2 Ir 0.15093(4) 0.004821(17) 0.824943(19) 0.03532(13) Uani 1 1 d . B 1
N1 N 0.2718(7) 0.1695(3) 0.3876(4) 0.038(2) Uani 1 1 d . A 1
N2 N 0.5775(7) 0.1285(3) 0.4802(3) 0.033(2) Uani 1 1 d . A 1
N3 N 0.4146(7) 0.2153(3) 0.4963(4) 0.042(2) Uani 1 1 d D A 1
N4 N 0.3257(6) 0.1389(3) 0.5095(4) 0.038(2) Uani 1 1 d . A 1
N5 N 0.0089(7) 0.0530(3) 0.8340(4) 0.039(2) Uani 1 1 d . B 1
N6 N 0.2868(7) -0.0450(3) 0.8125(4) 0.041(2) Uani 1 1 d . B 1
N7 N 0.2298(7) 0.0304(3) 0.9096(4) 0.044(2) Uani 1 1 d . B 1
N8 N 0.2726(7) 0.0736(3) 0.8339(4) 0.039(2) Uani 1 1 d D B 1
C1 C 0.4062(8) 0.0865(4) 0.3837(4) 0.028(3) Uani 1 1 d . A 1
C2 C 0.3081(8) 0.0863(4) 0.3435(4) 0.028(3) Uani 1 1 d . A 1
C3 C 0.2843(9) 0.0444(5) 0.3018(5) 0.046(3) Uani 1 1 d . A 1
H38 H 0.2142 0.0459 0.2748 0.056 Uiso 1 1 d R A 1
C4 C 0.3617(10) 0.0017(4) 0.3003(5) 0.048(3) Uani 1 1 d . A 1
H39 H 0.3480 -0.0261 0.2717 0.057 Uiso 1 1 d R A 1
C5 C 0.4601(9) 0.0005(4) 0.3415(5) 0.043(3) Uani 1 1 d . A 1
H40 H 0.5139 -0.0293 0.3415 0.051 Uiso 1 1 d R A 1
C6 C 0.4833(8) 0.0409(4) 0.3827(4) 0.033(3) Uani 1 1 d . A 1
H41 H 0.5517 0.0382 0.4107 0.040 Uiso 1 1 d R A 1
C7 C 0.2271(9) 0.1326(4) 0.3460(5) 0.039(3) Uani 1 1 d . A 1
C8 C 0.1193(9) 0.1406(5) 0.3133(4) 0.050(3) Uani 1 1 d . A 1
H43 H 0.0900 0.1142 0.2850 0.060 Uiso 1 1 d R A 1
C9 C 0.0536(10) 0.1861(5) 0.3212(5) 0.060(4) Uani 1 1 d . A 1
H44 H -0.0205 0.1918 0.2980 0.072 Uiso 1 1 d R A 1
C10 C 0.0949(12) 0.2234(5) 0.3623(6) 0.065(4) Uani 1 1 d . A 1
H45 H 0.0488 0.2547 0.3692 0.078 Uiso 1 1 d R A 1
C11 C 0.2043(10) 0.2149(5) 0.3939(5) 0.050(3) Uani 1 1 d . A 1
H46 H 0.2345 0.2420 0.4212 0.060 Uiso 1 1 d R A 1
C12 C 0.5305(9) 0.1824(4) 0.3869(4) 0.034(3) Uani 1 1 d . A 1
C13 C 0.6530(10) 0.1772(4) 0.4062(4) 0.038(3) Uani 1 1 d . A 1
C14 C 0.7413(9) 0.2010(4) 0.3778(5) 0.048(3) Uani 1 1 d . A 1
H49 H 0.8228 0.1968 0.3926 0.058 Uiso 1 1 d R A 1
C15 C 0.7103(12) 0.2296(5) 0.3300(6) 0.062(4) Uani 1 1 d . A 1
H50 H 0.7701 0.2447 0.3099 0.075 Uiso 1 1 d R A 1
C16 C 0.5941(11) 0.2372(4) 0.3090(5) 0.055(3) Uani 1 1 d . A 1
H51 H 0.5739 0.2597 0.2760 0.066 Uiso 1 1 d R A 1
C17 C 0.5059(9) 0.2132(4) 0.3348(5) 0.041(3) Uani 1 1 d . A 1
H52 H 0.4258 0.2174 0.3177 0.049 Uiso 1 1 d R A 1
C18 C 0.6765(9) 0.1451(4) 0.4597(4) 0.037(3) Uani 1 1 d . A 1
C19 C 0.7879(9) 0.1316(4) 0.4881(5) 0.047(3) Uani 1 1 d . A 1
H54 H 0.8570 0.1448 0.4737 0.057 Uiso 1 1 d R A 1
C20 C 0.7992(9) 0.0993(4) 0.5367(5) 0.056(3) Uani 1 1 d . A 1
H55 H 0.8751 0.0891 0.5559 0.067 Uiso 1 1 d R A 1
C21 C 0.6969(9) 0.0826(4) 0.5568(5) 0.049(3) Uani 1 1 d . A 1
H56 H 0.7007 0.0608 0.5906 0.059 Uiso 1 1 d R A 1
C22 C 0.5886(9) 0.0976(4) 0.5275(5) 0.038(3) Uani 1 1 d . A 1
H57 H 0.5184 0.0852 0.5416 0.045 Uiso 1 1 d R A 1
C23 C 0.3510(9) 0.1880(5) 0.5302(5) 0.044(3) Uani 1 1 d . A 1
C24 C 0.3161(11) 0.2146(5) 0.5838(5) 0.054(3) Uani 1 1 d . A 1
C25 C 0.2353(12) 0.2563(5) 0.5774(5) 0.087(5) Uani 1 1 d . A 1
H60 H 0.1986 0.2658 0.5398 0.104 Uiso 1 1 d R A 1
C26 C 0.2057(13) 0.2859(6) 0.6254(7) 0.099(5) Uani 1 1 d . A 1
H64 H 0.1480 0.3142 0.6199 0.119 Uiso 1 1 d R A 1
C27 C 0.2578(12) 0.2735(5) 0.6788(6) 0.070(4) Uani 1 1 d . A 1
H61 H 0.2365 0.2927 0.7113 0.083 Uiso 1 1 d R A 1
C28 C 0.3429(11) 0.2332(5) 0.6860(5) 0.061(4) Uani 1 1 d . A 1
H63 H 0.3826 0.2248 0.7233 0.073 Uiso 1 1 d R A 1
C29 C 0.3704(10) 0.2043(5) 0.6376(6) 0.062(4) Uani 1 1 d . A 1
H62 H 0.4293 0.1765 0.6429 0.074 Uiso 1 1 d R A 1
C30 C 0.2354(9) 0.1017(4) 0.5273(5) 0.045(3) Uani 1 1 d . A 1
C31 C 0.1149(9) 0.1240(5) 0.5063(5) 0.080(4) Uani 1 1 d . A 1
H67A H 0.1044 0.1595 0.5247 0.120 Uiso 1 1 d R A 1
H67B H 0.0543 0.0983 0.5161 0.120 Uiso 1 1 d R A 1
H67C H 0.1067 0.1288 0.4644 0.120 Uiso 1 1 d R A 1
C32 C 0.2506(9) 0.0905(4) 0.5920(5) 0.065(4) Uani 1 1 d . A 1
H66A H 0.3343 0.0831 0.6058 0.097 Uiso 1 1 d R A 1
H66B H 0.2026 0.0587 0.5998 0.097 Uiso 1 1 d R A 1
H66C H 0.2243 0.1227 0.6122 0.097 Uiso 1 1 d R A 1
C33 C 0.2472(9) 0.0482(4) 0.4966(5) 0.071(4) Uani 1 1 d . A 1
H68A H 0.2369 0.0546 0.4548 0.107 Uiso 1 1 d R A 1
H68B H 0.1862 0.0226 0.5062 0.107 Uiso 1 1 d R A 1
H68C H 0.3261 0.0326 0.5086 0.107 Uiso 1 1 d R A 1
C34 C 0.4748(12) 0.2658(5) 0.5109(6) 0.084(5) Uani 1 1 d D A 1
H34A H 0.4543 0.2776 0.5489 0.101 Uiso 1 1 calc R A 1
H34B H 0.5612 0.2582 0.5160 0.101 Uiso 1 1 calc R A 1
C35 C 0.454(2) 0.3101(8) 0.4730(10) 0.091(7) Uani 0.50 1 d PD A 1
H35A H 0.5109 0.3397 0.4839 0.136 Uiso 0.50 1 d PR A 1
H35B H 0.3729 0.3240 0.4731 0.136 Uiso 0.50 1 d PR A 1
H35C H 0.4632 0.2970 0.4342 0.136 Uiso 0.50 1 d PR A 1
C36 C 0.0339(9) -0.0534(4) 0.8349(4) 0.036(3) Uani 1 1 d . B 1
C37 C -0.0799(10) -0.0343(4) 0.8432(5) 0.045(3) Uani 1 1 d . B 1
C38 C -0.1700(9) -0.0703(4) 0.8530(5) 0.049(3) Uani 1 1 d . B 1
H3 H -0.2454 -0.0561 0.8588 0.059 Uiso 1 1 d R B 1
C39 C -0.1526(10) -0.1254(5) 0.8544(5) 0.061(4) Uani 1 1 d . B 1
H4 H -0.2152 -0.1497 0.8606 0.074 Uiso 1 1 d R B 1
C40 C -0.0435(10) -0.1453(4) 0.8465(5) 0.059(3) Uani 1 1 d . B 1
H5 H -0.0295 -0.1838 0.8480 0.071 Uiso 1 1 d R B 1
C41 C 0.0467(9) -0.1101(4) 0.8368(4) 0.045(3) Uani 1 1 d . B 1
H6 H 0.1210 -0.1254 0.8307 0.055 Uiso 1 1 d R B 1
C42 C -0.0938(9) 0.0251(4) 0.8424(4) 0.039(3) Uani 1 1 d . B 1
C43 C -0.1939(9) 0.0560(5) 0.8495(5) 0.049(3) Uani 1 1 d . B 1
H8 H -0.2651 0.0376 0.8550 0.058 Uiso 1 1 d R B 1
C44 C -0.1936(10) 0.1104(5) 0.8489(5) 0.059(4) Uani 1 1 d . B 1
H9 H -0.2636 0.1299 0.8547 0.071 Uiso 1 1 d R B 1
C45 C -0.0925(10) 0.1394(5) 0.8398(5) 0.063(4) Uani 1 1 d . B 1
H10 H -0.0906 0.1784 0.8392 0.076 Uiso 1 1 d R B 1
C46 C 0.0048(9) 0.1080(4) 0.8319(4) 0.043(3) Uani 1 1 d . B 1
H11 H 0.0744 0.1268 0.8243 0.052 Uiso 1 1 d R B 1
C47 C 0.1095(9) -0.0091(4) 0.7402(4) 0.036(3) Uani 1 1 d . B 1
C48 C 0.1898(10) -0.0440(4) 0.7163(5) 0.041(3) Uani 1 1 d . B 1
C49 C 0.1734(10) -0.0575(4) 0.6586(5) 0.049(3) Uani 1 1 d . B 1
H14 H 0.2311 -0.0789 0.6427 0.059 Uiso 1 1 d R B 1
C50 C 0.0748(11) -0.0401(4) 0.6243(5) 0.055(3) Uani 1 1 d . B 1
H15 H 0.0614 -0.0503 0.5848 0.066 Uiso 1 1 d R B 1
C51 C -0.0063(10) -0.0080(4) 0.6472(5) 0.051(3) Uani 1 1 d . B 1
H16 H -0.0753 0.0040 0.6230 0.061 Uiso 1 1 d R B 1
C52 C 0.0096(8) 0.0072(4) 0.7028(5) 0.039(3) Uani 1 1 d . B 1
H17 H -0.0485 0.0297 0.7170 0.046 Uiso 1 1 d R B 1
C53 C 0.2936(10) -0.0618(4) 0.7565(5) 0.043(3) Uani 1 1 d . B 1
C54 C 0.3859(10) -0.0951(4) 0.7439(5) 0.044(3) Uani 1 1 d . B 1
H19 H 0.3843 -0.1095 0.7060 0.053 Uiso 1 1 d R B 1
C55 C 0.4793(10) -0.1071(4) 0.7854(6) 0.064(4) Uani 1 1 d . B 1
H20 H 0.5459 -0.1271 0.7760 0.076 Uiso 1 1 d R B 1
C56 C 0.4747(9) -0.0894(4) 0.8419(6) 0.056(4) Uani 1 1 d . B 1
H21 H 0.5354 -0.0984 0.8723 0.067 Uiso 1 1 d R B 1
C57 C 0.3777(9) -0.0584(4) 0.8513(5) 0.049(3) Uani 1 1 d . B 1
H22 H 0.3761 -0.0453 0.8894 0.059 Uiso 1 1 d R B 1
C58 C 0.2877(9) 0.0725(4) 0.8917(5) 0.045(3) Uani 1 1 d . B 1
C59 C 0.3527(14) 0.1154(6) 0.9319(7) 0.118(2) Uani 1 1 d . B 1
C60 C 0.2960(13) 0.1601(5) 0.9435(7) 0.118(2) Uani 1 1 d . B 1
H25 H 0.2164 0.1653 0.9261 0.142 Uiso 1 1 d R B 1
C61 C 0.3465(13) 0.1994(5) 0.9807(7) 0.118(2) Uani 1 1 d . B 1
H26 H 0.3006 0.2287 0.9929 0.142 Uiso 1 1 d R B 1
C62 C 0.4626(12) 0.1951(5) 0.9979(7) 0.118(2) Uani 1 1 d . B 1
H27 H 0.5009 0.2217 1.0236 0.142 Uiso 1 1 d R B 1
C63 C 0.5294(12) 0.1489(5) 0.9783(6) 0.118(2) Uani 1 1 d . B 1
H28 H 0.6135 0.1479 0.9871 0.142 Uiso 1 1 d R B 1
C64 C 0.4708(13) 0.1074(5) 0.9456(7) 0.118(2) Uani 1 1 d . B 1
H29 H 0.5095 0.0750 0.9352 0.142 Uiso 1 1 d R B 1
C65 C 0.2108(14) 0.0173(7) 0.9676(7) 0.111(3) Uani 1 1 d . B 1
C66 C 0.3279(11) 0.0286(5) 1.0120(6) 0.111(3) Uani 1 1 d . B 1
H33A H 0.3389 0.0682 1.0176 0.167 Uiso 1 1 d R B 1
H33B H 0.3965 0.0132 0.9963 0.167 Uiso 1 1 d R B 1
H33C H 0.3203 0.0112 1.0491 0.167 Uiso 1 1 d R B 1
C67 C 0.1171(11) 0.0499(5) 0.9869(6) 0.111(3) Uani 1 1 d . B 1
H32A H 0.1443 0.0878 0.9938 0.167 Uiso 1 1 d R B 1
H32B H 0.0961 0.0342 1.0228 0.167 Uiso 1 1 d R B 1
H32C H 0.0473 0.0495 0.9574 0.167 Uiso 1 1 d R B 1
C68 C 0.1854(11) -0.0400(5) 0.9773(6) 0.111(3) Uani 1 1 d . B 1
H31A H 0.1763 -0.0454 1.0180 0.167 Uiso 1 1 d R B 1
H31B H 0.2512 -0.0627 0.9675 0.167 Uiso 1 1 d R B 1
H31C H 0.1119 -0.0508 0.9531 0.167 Uiso 1 1 d R B 1
C69 C 0.3342(13) 0.1012(6) 0.7899(6) 0.111(3) Uani 1 1 d D B 1
H69A H 0.2723 0.1109 0.7576 0.134 Uiso 1 1 calc R B 1
H69B H 0.3653 0.1363 0.8071 0.134 Uiso 1 1 calc R B 1
C70 C 0.422(2) 0.0783(10) 0.7667(12) 0.111(3) Uani 0.50 1 d PD B 1
H70A H 0.4246 0.0944 0.7285 0.167 Uiso 0.50 1 d PR B 1
H70B H 0.4050 0.0389 0.7627 0.167 Uiso 0.50 1 d PR B 1
H70C H 0.4982 0.0838 0.7908 0.167 Uiso 0.50 1 d PR B 1
C71 C 0.587(2) 0.2619(9) 0.5370(12) 0.091(7) Uani 0.50 1 d P C 2
H71A H 0.6243 0.2983 0.5391 0.136 Uiso 0.50 1 d PR C 2
H71B H 0.6302 0.2376 0.5135 0.136 Uiso 0.50 1 d PR C 2
H71C H 0.5905 0.2467 0.5760 0.136 Uiso 0.50 1 d PR C 2
C72 C 0.372(3) 0.1319(11) 0.8179(13) 0.111(3) Uani 0.50 1 d P D 2
H72A H 0.4284 0.1133 0.8467 0.167 Uiso 0.50 1 d PR D 2
H72B H 0.3159 0.1533 0.8375 0.167 Uiso 0.50 1 d PR D 2
H72C H 0.4145 0.1563 0.7946 0.167 Uiso 0.50 1 d PR D 2
C73 C 0.6930(15) 0.1615(8) 0.7085(7) 0.153(7) Uiso 1 1 d D . .
H73 H 0.6320 0.1348 0.7080 0.183 Uiso 1 1 d R . .
C74 C 0.6780(15) 0.2075(7) 0.7249(8) 0.146(7) Uiso 1 1 d . . .
H74 H 0.6154 0.2206 0.7445 0.175 Uiso 1 1 d R . .
C75 C 0.7841(17) 0.2420(8) 0.7065(8) 0.174(8) Uiso 1 1 d . . .
H75 H 0.7857 0.2775 0.7234 0.209 Uiso 1 1 d R . .
C76 C 0.8767(19) 0.2368(9) 0.6728(10) 0.211(10) Uiso 1 1 d . . .
H76 H 0.9166 0.2625 0.6516 0.253 Uiso 1 1 d R . .
C77 C 0.889(2) 0.1815(10) 0.6827(11) 0.218(11) Uiso 1 1 d D . .
C78 C 0.8075(14) 0.1477(6) 0.6896(7) 0.118(5) Uiso 1 1 d D . .
H78 H 0.8205 0.1101 0.6814 0.142 Uiso 1 1 d R . .
C79 C 0.9927(13) 0.1673(6) 0.6604(7) 0.142(7) Uiso 1 1 d . . .
H79A H 1.0569 0.1612 0.6920 0.213 Uiso 1 1 d R . .
H79B H 1.0145 0.1973 0.6359 0.213 Uiso 1 1 d R . .
H79C H 0.9795 0.1337 0.6373 0.213 Uiso 1 1 d 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 C12 1.947(10) . ?
Ir1 N1 1.986(8) . ?
Ir1 N2 1.988(8) . ?
Ir1 C1 1.993(10) . ?
Ir1 N3 2.111(8) . ?
Ir1 N4 2.174(8) . ?
Ir1 C23 2.598(11) . ?
Ir2 C36 1.979(10) . ?
Ir2 C47 2.005(10) . ?
Ir2 N6 2.014(8) . ?
Ir2 N5 2.029(8) . ?
Ir2 N7 2.155(8) . ?
Ir2 N8 2.164(8) . ?
N1 C11 1.365(11) . ?
N1 C7 1.374(11) . ?
N2 C22 1.331(11) . ?
N2 C18 1.341(10) . ?
N3 C23 1.320(11) . ?
N3 C34 1.427(11) . ?
N4 C23 1.307(11) . ?
N4 C30 1.468(11) . ?
N5 C46 1.342(10) . ?
N5 C42 1.387(11) . ?
N6 C57 1.322(12) . ?
N6 C53 1.385(12) . ?
N7 C58 1.315(11) . ?
N7 C65 1.437(16) . ?
N8 C58 1.340(12) . ?
N8 C69 1.480(12) . ?
C1 C2 1.360(12) . ?
C1 C6 1.416(11) . ?
C2 C3 1.414(13) . ?
C2 C7 1.461(12) . ?
C3 C4 1.365(12) . ?
C3 H38 0.9500 . ?
C4 C5 1.377(13) . ?
C4 H39 0.9500 . ?
C5 C6 1.378(12) . ?
C5 H40 0.9500 . ?
C6 H41 0.9500 . ?
C7 C8 1.369(12) . ?
C8 C9 1.363(13) . ?
C8 H43 0.9500 . ?
C9 C10 1.361(14) . ?
C9 H44 0.9500 . ?
C10 C11 1.374(14) . ?
C10 H45 0.9500 . ?
C11 H46 0.9500 . ?
C12 C13 1.411(12) . ?
C12 C17 1.428(12) . ?
C13 C14 1.400(12) . ?
C13 C18 1.470(13) . ?
C14 C15 1.324(14) . ?
C14 H49 0.9500 . ?
C15 C16 1.359(14) . ?
C15 H50 0.9500 . ?
C16 C17 1.366(12) . ?
C16 H51 0.9500 . ?
C17 H52 0.9500 . ?
C18 C19 1.389(12) . ?
C19 C20 1.375(13) . ?
C19 H54 0.9500 . ?
C20 C21 1.370(12) . ?
C20 H55 0.9500 . ?
C21 C22 1.376(12) . ?
C21 H56 0.9500 . ?
C22 H57 0.9500 . ?
C23 C24 1.511(14) . ?
C24 C29 1.349(14) . ?
C24 C25 1.363(14) . ?
C25 C26 1.410(15) . ?
C25 H60 0.9500 . ?
C26 C27 1.344(17) . ?
C26 H64 0.9500 . ?
C27 C28 1.373(14) . ?
C27 H61 0.9500 . ?
C28 C29 1.402(14) . ?
C28 H63 0.9500 . ?
C29 H62 0.9500 . ?
C30 C31 1.494(13) . ?
C30 C33 1.503(12) . ?
C30 C32 1.526(14) . ?
C31 H67A 0.9799 . ?
C31 H67B 0.9800 . ?
C31 H67C 0.9800 . ?
C32 H66A 0.9800 . ?
C32 H66B 0.9800 . ?
C32 H66C 0.9800 . ?
C33 H68A 0.9800 . ?
C33 H68B 0.9800 . ?
C33 H68C 0.9800 . ?
C34 C35 1.398(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.391(12) . ?
C36 C37 1.411(12) . ?
C37 C38 1.390(12) . ?
C37 C42 1.457(12) . ?
C38 C39 1.357(12) . ?
C38 H3 0.9500 . ?
C39 C40 1.366(13) . ?
C39 H4 0.9500 . ?
C40 C41 1.379(12) . ?
C40 H5 0.9500 . ?
C41 H6 0.9500 . ?
C42 C43 1.392(12) . ?
C43 C44 1.326(12) . ?
C43 H8 0.9500 . ?
C44 C45 1.389(13) . ?
C44 H9 0.9500 . ?
C45 C46 1.377(12) . ?
C45 H10 0.9500 . ?
C46 H11 0.9500 . ?
C47 C52 1.396(12) . ?
C47 C48 1.414(12) . ?
C48 C49 1.377(14) . ?
C48 C53 1.473(14) . ?
C49 C50 1.358(13) . ?
C49 H14 0.9500 . ?
C50 C51 1.370(13) . ?
C50 H15 0.9500 . ?
C51 C52 1.340(13) . ?
C51 H16 0.9500 . ?
C52 H17 0.9500 . ?
C53 C54 1.387(12) . ?
C54 C55 1.373(14) . ?
C54 H19 0.9500 . ?
C55 C56 1.396(15) . ?
C55 H20 0.9500 . ?
C56 C57 1.377(12) . ?
C56 H21 0.9500 . ?
C57 H22 0.9500 . ?
C58 C59 1.528(17) . ?
C59 C60 1.313(16) . ?
C59 C64 1.352(17) . ?
C60 C61 1.367(16) . ?
C60 H25 0.9500 . ?
C61 C62 1.332(16) . ?
C61 H26 0.9500 . ?
C62 C63 1.465(16) . ?
C62 H27 0.9500 . ?
C63 C64 1.385(16) . ?
C63 H28 0.9500 . ?
C64 H29 0.9500 . ?
C65 C67 1.447(17) . ?
C65 C68 1.450(16) . ?
C65 C66 1.600(18) . ?
C66 H33A 0.9800 . ?
C66 H33B 0.9800 . ?
C66 H33C 0.9800 . ?
C67 H32A 0.9800 . ?
C67 H32B 0.9800 . ?
C67 H32C 0.9800 . ?
C68 H31A 0.9800 . ?
C68 H31B 0.9800 . ?
C68 H31C 0.9800 . ?
C69 C70 1.317(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.204(19) . ?
C73 C78 1.467(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.574(19) . ?
C74 H74 0.9500 . ?
C75 C76 1.40(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.37(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.264(16) . ?
C77 C79 1.40(2) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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
C12 Ir1 N1 97.5(4) . . ?
C12 Ir1 N2 80.5(4) . . ?
N1 Ir1 N2 175.3(3) . . ?
C12 Ir1 C1 87.6(3) . . ?
N1 Ir1 C1 79.5(4) . . ?
N2 Ir1 C1 96.1(3) . . ?
C12 Ir1 N3 101.0(3) . . ?
N1 Ir1 N3 95.8(3) . . ?
N2 Ir1 N3 88.8(3) . . ?
C1 Ir1 N3 170.8(3) . . ?
C12 Ir1 N4 160.9(3) . . ?
N1 Ir1 N4 89.5(3) . . ?
N2 Ir1 N4 93.7(3) . . ?
C1 Ir1 N4 111.2(3) . . ?
N3 Ir1 N4 60.5(3) . . ?
C12 Ir1 C23 131.1(4) . . ?
N1 Ir1 C23 93.6(3) . . ?
N2 Ir1 C23 91.0(3) . . ?
C1 Ir1 C23 141.3(4) . . ?
N3 Ir1 C23 30.4(3) . . ?
N4 Ir1 C23 30.1(3) . . ?
C36 Ir2 C47 85.5(4) . . ?
C36 Ir2 N6 97.1(4) . . ?
C47 Ir2 N6 80.8(4) . . ?
C36 Ir2 N5 81.2(4) . . ?
C47 Ir2 N5 96.6(4) . . ?
N6 Ir2 N5 177.1(4) . . ?
C36 Ir2 N7 107.7(4) . . ?
C47 Ir2 N7 166.5(3) . . ?
N6 Ir2 N7 94.2(3) . . ?
N5 Ir2 N7 88.6(3) . . ?
C36 Ir2 N8 166.9(4) . . ?
C47 Ir2 N8 106.9(3) . . ?
N6 Ir2 N8 89.3(3) . . ?
N5 Ir2 N8 92.8(3) . . ?
N7 Ir2 N8 60.3(3) . . ?
C11 N1 C7 116.6(10) . . ?
C11 N1 Ir1 125.3(8) . . ?
C7 N1 Ir1 118.0(7) . . ?
C22 N2 C18 118.4(9) . . ?
C22 N2 Ir1 124.4(7) . . ?
C18 N2 Ir1 117.2(7) . . ?
C23 N3 C34 125.1(10) . . ?
C23 N3 Ir1 95.7(6) . . ?
C34 N3 Ir1 137.4(7) . . ?
C23 N4 C30 126.0(9) . . ?
C23 N4 Ir1 93.2(6) . . ?
C30 N4 Ir1 138.8(7) . . ?
C46 N5 C42 118.0(9) . . ?
C46 N5 Ir2 126.8(7) . . ?
C42 N5 Ir2 115.2(7) . . ?
C57 N6 C53 116.0(9) . . ?
C57 N6 Ir2 126.5(8) . . ?
C53 N6 Ir2 117.0(8) . . ?
C58 N7 C65 128.1(11) . . ?
C58 N7 Ir2 95.7(7) . . ?
C65 N7 Ir2 134.9(9) . . ?
C58 N8 C69 134.5(10) . . ?
C58 N8 Ir2 94.5(7) . . ?
C69 N8 Ir2 129.7(8) . . ?
C2 C1 C6 116.0(10) . . ?
C2 C1 Ir1 115.7(7) . . ?
C6 C1 Ir1 128.3(8) . . ?
C1 C2 C3 122.9(10) . . ?
C1 C2 C7 115.7(10) . . ?
C3 C2 C7 121.4(10) . . ?
C4 C3 C2 120.2(11) . . ?
C4 C3 H38 120.0 . . ?
C2 C3 H38 119.8 . . ?
C3 C4 C5 117.6(11) . . ?
C3 C4 H39 121.0 . . ?
C5 C4 H39 121.4 . . ?
C4 C5 C6 122.6(10) . . ?
C4 C5 H40 118.6 . . ?
C6 C5 H40 118.8 . . ?
C5 C6 C1 120.6(10) . . ?
C5 C6 H41 119.8 . . ?
C1 C6 H41 119.6 . . ?
C8 C7 N1 121.4(10) . . ?
C8 C7 C2 127.6(11) . . ?
N1 C7 C2 111.0(9) . . ?
C9 C8 C7 120.4(11) . . ?
C9 C8 H43 119.8 . . ?
C7 C8 H43 119.9 . . ?
C10 C9 C8 119.7(12) . . ?
C10 C9 H44 120.2 . . ?
C8 C9 H44 120.1 . . ?
C9 C10 C11 118.8(11) . . ?
C9 C10 H45 120.5 . . ?
C11 C10 H45 120.7 . . ?
N1 C11 C10 123.0(11) . . ?
N1 C11 H46 118.5 . . ?
C10 C11 H46 118.5 . . ?
C13 C12 C17 113.2(10) . . ?
C13 C12 Ir1 116.3(8) . . ?
C17 C12 Ir1 130.3(8) . . ?
C14 C13 C12 123.3(10) . . ?
C14 C13 C18 124.3(11) . . ?
C12 C13 C18 112.4(9) . . ?
C15 C14 C13 119.4(12) . . ?
C15 C14 H49 120.2 . . ?
C13 C14 H49 120.4 . . ?
C14 C15 C16 121.0(12) . . ?
C14 C15 H50 119.6 . . ?
C16 C15 H50 119.4 . . ?
C15 C16 C17 121.1(12) . . ?
C15 C16 H51 119.5 . . ?
C17 C16 H51 119.4 . . ?
C16 C17 C12 121.9(11) . . ?
C16 C17 H52 119.2 . . ?
C12 C17 H52 118.9 . . ?
N2 C18 C19 120.8(10) . . ?
N2 C18 C13 113.4(10) . . ?
C19 C18 C13 125.8(10) . . ?
C20 C19 C18 120.7(10) . . ?
C20 C19 H54 119.7 . . ?
C18 C19 H54 119.5 . . ?
C21 C20 C19 117.5(10) . . ?
C21 C20 H55 121.3 . . ?
C19 C20 H55 121.2 . . ?
C20 C21 C22 119.6(10) . . ?
C20 C21 H56 120.2 . . ?
C22 C21 H56 120.1 . . ?
N2 C22 C21 122.9(10) . . ?
N2 C22 H57 118.3 . . ?
C21 C22 H57 118.7 . . ?
N4 C23 N3 110.6(9) . . ?
N4 C23 C24 129.1(11) . . ?
N3 C23 C24 120.3(10) . . ?
N4 C23 Ir1 56.7(5) . . ?
N3 C23 Ir1 54.0(5) . . ?
C24 C23 Ir1 174.2(9) . . ?
C29 C24 C25 117.3(12) . . ?
C29 C24 C23 123.8(12) . . ?
C25 C24 C23 118.4(12) . . ?
C24 C25 C26 121.4(13) . . ?
C24 C25 H60 119.3 . . ?
C26 C25 H60 119.3 . . ?
C27 C26 C25 120.2(14) . . ?
C27 C26 H64 120.0 . . ?
C25 C26 H64 119.8 . . ?
C26 C27 C28 119.4(14) . . ?
C26 C27 H61 120.4 . . ?
C28 C27 H61 120.2 . . ?
C27 C28 C29 119.2(13) . . ?
C27 C28 H63 120.6 . . ?
C29 C28 H63 120.2 . . ?
C24 C29 C28 122.4(12) . . ?
C24 C29 H62 118.8 . . ?
C28 C29 H62 118.8 . . ?
N4 C30 C31 109.1(9) . . ?
N4 C30 C33 106.9(8) . . ?
C31 C30 C33 107.1(10) . . ?
N4 C30 C32 113.5(9) . . ?
C31 C30 C32 111.6(9) . . ?
C33 C30 C32 108.2(9) . . ?
C30 C31 H67A 109.6 . . ?
C30 C31 H67B 109.4 . . ?
H67A C31 H67B 109.5 . . ?
C30 C31 H67C 109.4 . . ?
H67A C31 H67C 109.5 . . ?
H67B C31 H67C 109.5 . . ?
C30 C32 H66A 109.6 . . ?
C30 C32 H66B 109.4 . . ?
H66A C32 H66B 109.5 . . ?
C30 C32 H66C 109.4 . . ?
H66A C32 H66C 109.5 . . ?
H66B C32 H66C 109.5 . . ?
C30 C33 H68A 109.3 . . ?
C30 C33 H68B 109.4 . . ?
H68A C33 H68B 109.5 . . ?
C30 C33 H68C 109.7 . . ?
H68A C33 H68C 109.5 . . ?
H68B C33 H68C 109.5 . . ?
C35 C34 N3 118.5(15) . . ?
C35 C34 H34A 107.7 . . ?
N3 C34 H34A 107.7 . . ?
C35 C34 H34B 107.7 . . ?
N3 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
C34 C35 H35A 110.4 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 107.7 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 114.7(9) . . ?
C41 C36 Ir2 130.3(8) . . ?
C37 C36 Ir2 115.0(7) . . ?
C38 C37 C36 121.5(10) . . ?
C38 C37 C42 123.3(11) . . ?
C36 C37 C42 115.2(10) . . ?
C39 C38 C37 121.3(10) . . ?
C39 C38 H3 119.3 . . ?
C37 C38 H3 119.4 . . ?
C38 C39 C40 118.7(10) . . ?
C38 C39 H4 120.6 . . ?
C40 C39 H4 120.7 . . ?
C39 C40 C41 120.6(11) . . ?
C39 C40 H5 119.8 . . ?
C41 C40 H5 119.6 . . ?
C40 C41 C36 123.2(10) . . ?
C40 C41 H6 118.4 . . ?
C36 C41 H6 118.4 . . ?
N5 C42 C43 117.8(9) . . ?
N5 C42 C37 113.4(10) . . ?
C43 C42 C37 128.7(11) . . ?
C44 C43 C42 122.5(10) . . ?
C44 C43 H8 118.5 . . ?
C42 C43 H8 119.0 . . ?
C43 C44 C45 120.9(11) . . ?
C43 C44 H9 119.6 . . ?
C45 C44 H9 119.5 . . ?
C46 C45 C44 115.6(10) . . ?
C46 C45 H10 122.3 . . ?
C44 C45 H10 122.1 . . ?
N5 C46 C45 125.1(10) . . ?
N5 C46 H11 117.6 . . ?
C45 C46 H11 117.3 . . ?
C52 C47 C48 116.0(10) . . ?
C52 C47 Ir2 129.5(8) . . ?
C48 C47 Ir2 114.3(8) . . ?
C49 C48 C47 121.3(11) . . ?
C49 C48 C53 123.2(11) . . ?
C47 C48 C53 115.4(10) . . ?
C50 C49 C48 119.9(11) . . ?
C50 C49 H14 119.9 . . ?
C48 C49 H14 120.2 . . ?
C49 C50 C51 119.5(11) . . ?
C49 C50 H15 120.4 . . ?
C51 C50 H15 120.0 . . ?
C52 C51 C50 121.6(11) . . ?
C52 C51 H16 119.2 . . ?
C50 C51 H16 119.1 . . ?
C51 C52 C47 121.5(10) . . ?
C51 C52 H17 119.1 . . ?
C47 C52 H17 119.4 . . ?
N6 C53 C54 120.8(11) . . ?
N6 C53 C48 112.1(10) . . ?
C54 C53 C48 126.9(11) . . ?
C55 C54 C53 120.6(11) . . ?
C55 C54 H19 119.9 . . ?
C53 C54 H19 119.5 . . ?
C54 C55 C56 118.8(11) . . ?
C54 C55 H20 120.7 . . ?
C56 C55 H20 120.6 . . ?
C57 C56 C55 116.8(12) . . ?
C57 C56 H21 121.7 . . ?
C55 C56 H21 121.5 . . ?
N6 C57 C56 126.6(12) . . ?
N6 C57 H22 116.7 . . ?
C56 C57 H22 116.7 . . ?
N7 C58 N8 109.4(10) . . ?
N7 C58 C59 124.0(12) . . ?
N8 C58 C59 126.4(11) . . ?
C60 C59 C64 124.7(16) . . ?
C60 C59 C58 119.0(14) . . ?
C64 C59 C58 115.5(14) . . ?
C59 C60 C61 122.5(16) . . ?
C59 C60 H25 119.2 . . ?
C61 C60 H25 118.3 . . ?
C62 C61 C60 116.9(15) . . ?
C62 C61 H26 121.9 . . ?
C60 C61 H26 121.1 . . ?
C61 C62 C63 120.0(14) . . ?
C61 C62 H27 119.4 . . ?
C63 C62 H27 120.6 . . ?
C64 C63 C62 120.2(14) . . ?
C64 C63 H28 119.8 . . ?
C62 C63 H28 119.9 . . ?
C59 C64 C63 114.5(15) . . ?
C59 C64 H29 122.5 . . ?
C63 C64 H29 122.9 . . ?
N7 C65 C67 112.3(14) . . ?
N7 C65 C68 114.9(14) . . ?
C67 C65 C68 108.1(13) . . ?
N7 C65 C66 111.0(11) . . ?
C67 C65 C66 106.6(14) . . ?
C68 C65 C66 103.3(13) . . ?
C65 C66 H33A 109.7 . . ?
C65 C66 H33B 109.0 . . ?
H33A C66 H33B 109.5 . . ?
C65 C66 H33C 109.8 . . ?
H33A C66 H33C 109.5 . . ?
H33B C66 H33C 109.5 . . ?
C65 C67 H32A 109.8 . . ?
C65 C67 H32B 109.0 . . ?
H32A C67 H32B 109.5 . . ?
C65 C67 H32C 109.6 . . ?
H32A C67 H32C 109.5 . . ?
H32B C67 H32C 109.5 . . ?
C65 C68 H31A 109.2 . . ?
C65 C68 H31B 109.4 . . ?
H31A C68 H31B 109.5 . . ?
C65 C68 H31C 109.8 . . ?
H31A C68 H31C 109.5 . . ?
H31B C68 H31C 109.5 . . ?
C70 C69 N8 122.9(17) . . ?
C70 C69 H69A 106.6 . . ?
N8 C69 H69A 106.6 . . ?
C70 C69 H69B 106.6 . . ?
N8 C69 H69B 106.6 . . ?
H69A C69 H69B 106.6 . . ?
C69 C70 H70A 108.8 . . ?
C69 C70 H70B 108.0 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 111.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 118.6(19) . . ?
C74 C73 H73 120.6 . . ?
C78 C73 H73 120.8 . . ?
C73 C74 C75 105.3(17) . . ?
C73 C74 H74 127.8 . . ?
C75 C74 H74 126.9 . . ?
C76 C75 C74 140(2) . . ?
C76 C75 H75 110.0 . . ?
C74 C75 H75 110.2 . . ?
C77 C76 C75 93(2) . . ?
C77 C76 H76 133.9 . . ?
C75 C76 H76 132.7 . . ?
C78 C77 C76 127(3) . . ?
C78 C77 C79 124(2) . . ?
C76 C77 C79 105(2) . . ?
C77 C78 C73 125(2) . . ?
C77 C78 H78 117.9 . . ?
C73 C78 H78 116.7 . . ?
C77 C79 H79A 109.7 . . ?
C77 C79 H79B 109.0 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.7 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.141
_database_code_depnum_ccdc_archive 'CCDC 908624'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4
#TrackingRef '4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[(ppy)2Ir(Me2NpropylN)(EtN)CPh]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Ir N5'
_chemical_formula_sum            'C36 H38 Ir N5'
_chemical_formula_weight         732.91

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   16.198(9)
_cell_length_b                   18.410(10)
_cell_length_c                   10.788(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.611(8)
_cell_angle_gamma                90.00
_cell_volume                     3151(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    468
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    4.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_T_max  0.6748
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_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            8105
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.08
_reflns_number_total             4738
_reflns_number_gt                3611
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 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)+(0.0000P)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    noref
_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   0.031(9)
_refine_ls_number_reflns         4738
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_restrained_S_all      0.814
_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 0.22069(5) 0.695635(18) 0.36727(5) 0.03673(10) Uani 1 1 d . . .
N1 N 0.2764(5) 0.7334(5) 0.5397(8) 0.041(2) Uani 1 1 d . . .
N2 N 0.1659(5) 0.6469(5) 0.2064(8) 0.044(2) Uani 1 1 d . . .
N3 N 0.3026(5) 0.7518(5) 0.2675(8) 0.047(2) Uani 1 1 d . . .
N4 N 0.1900(4) 0.8047(5) 0.3024(6) 0.0397(19) Uani 1 1 d . . .
N5 N 0.5682(7) 0.6232(6) 0.2753(12) 0.092(4) Uani 1 1 d . . .
C1 C 0.1398(7) 0.6647(5) 0.4654(10) 0.046(3) Uani 1 1 d . . .
C2 C 0.2687(6) 0.5979(6) 0.3974(9) 0.042(3) Uani 1 1 d . . .
C3 C 0.1553(6) 0.6835(5) 0.5963(10) 0.043(3) Uani 1 1 d . . .
C4 C 0.1021(7) 0.6645(6) 0.6752(10) 0.053(3) Uani 1 1 d . . .
H4 H 0.1163 0.6788 0.7615 0.063 Uiso 1 1 d R . .
C5 C 0.0327(7) 0.6277(6) 0.6365(10) 0.051(3) Uani 1 1 d . . .
H5 H -0.0016 0.6143 0.6947 0.061 Uiso 1 1 d R . .
C6 C 0.0091(6) 0.6081(6) 0.5090(11) 0.049(3) Uani 1 1 d . . .
H6 H -0.0422 0.5828 0.4796 0.059 Uiso 1 1 d R . .
C7 C 0.0602(6) 0.6255(5) 0.4273(10) 0.047(3) Uani 1 1 d . . .
H7 H 0.0432 0.6114 0.3412 0.057 Uiso 1 1 d R . .
C8 C 0.2354(6) 0.7209(5) 0.6351(10) 0.044(3) Uani 1 1 d . . .
C9 C 0.2728(7) 0.7436(6) 0.7578(11) 0.061(3) Uani 1 1 d . . .
H9 H 0.2451 0.7343 0.8258 0.073 Uiso 1 1 d R . .
C10 C 0.3473(7) 0.7784(6) 0.7806(11) 0.064(4) Uani 1 1 d . . .
H10 H 0.3719 0.7937 0.8639 0.077 Uiso 1 1 d R . .
C11 C 0.3867(6) 0.7911(6) 0.6843(11) 0.057(3) Uani 1 1 d . . .
H11 H 0.4396 0.8153 0.6983 0.068 Uiso 1 1 d R . .
C12 C 0.3488(6) 0.7685(5) 0.5654(10) 0.043(3) Uani 1 1 d . . .
H12 H 0.3764 0.7786 0.4975 0.052 Uiso 1 1 d R . .
C13 C 0.2409(6) 0.5474(5) 0.2973(9) 0.038(3) Uani 1 1 d . . .
C14 C 0.2706(6) 0.4748(6) 0.3039(10) 0.053(3) Uani 1 1 d . . .
H14 H 0.2518 0.4422 0.2358 0.064 Uiso 1 1 d R . .
C15 C 0.3267(7) 0.4519(6) 0.4092(12) 0.067(4) Uani 1 1 d . . .
H15 H 0.3467 0.4032 0.4150 0.080 Uiso 1 1 d R . .
C16 C 0.3542(7) 0.5007(7) 0.5077(11) 0.063(3) Uani 1 1 d . . .
H16 H 0.3934 0.4846 0.5801 0.076 Uiso 1 1 d R . .
C17 C 0.3266(6) 0.5708(6) 0.5034(10) 0.051(3) Uani 1 1 d . . .
H17 H 0.3466 0.6022 0.5730 0.061 Uiso 1 1 d R . .
C18 C 0.1841(6) 0.5775(6) 0.1909(10) 0.038(3) Uani 1 1 d . . .
C19 C 0.1467(6) 0.5392(6) 0.0815(10) 0.047(3) Uani 1 1 d . . .
H19 H 0.1604 0.4896 0.0718 0.057 Uiso 1 1 d R . .
C20 C 0.0898(7) 0.5744(6) -0.0121(9) 0.051(3) Uani 1 1 d . . .
H20 H 0.0627 0.5495 -0.0864 0.062 Uiso 1 1 d R . .
C21 C 0.0742(7) 0.6439(6) 0.0053(10) 0.057(3) Uani 1 1 d . . .
H21 H 0.0365 0.6692 -0.0592 0.068 Uiso 1 1 d R . .
C22 C 0.1102(6) 0.6800(6) 0.1117(9) 0.047(3) Uani 1 1 d . . .
H22 H 0.0963 0.7296 0.1207 0.057 Uiso 1 1 d R . .
C23 C 0.2596(7) 0.8117(7) 0.2542(9) 0.054(3) Uani 1 1 d . . .
C24 C 0.3643(7) 0.7357(7) 0.1949(12) 0.081(4) Uani 1 1 d . . .
H24A H 0.3862 0.7816 0.1660 0.097 Uiso 1 1 d R . .
H24B H 0.3380 0.7075 0.1191 0.097 Uiso 1 1 d R . .
C25 C 0.4340(8) 0.6941(8) 0.2690(14) 0.107(5) Uani 1 1 d . . .
H25A H 0.4105 0.6554 0.3154 0.128 Uiso 1 1 d R . .
H25B H 0.4679 0.7267 0.3325 0.128 Uiso 1 1 d R . .
C26 C 0.4923(8) 0.6592(7) 0.1901(12) 0.084(4) Uani 1 1 d . . .
H26A H 0.4605 0.6223 0.1328 0.101 Uiso 1 1 d R . .
H26B H 0.5122 0.6968 0.1374 0.101 Uiso 1 1 d R . .
C27 C 0.6229(9) 0.5978(9) 0.1919(14) 0.121(6) Uani 1 1 d . . .
H27A H 0.6710 0.5716 0.2417 0.181 Uiso 1 1 d R . .
H27B H 0.6433 0.6395 0.1502 0.181 Uiso 1 1 d R . .
H27C H 0.5911 0.5652 0.1277 0.181 Uiso 1 1 d R . .
C28 C 0.5376(8) 0.5617(7) 0.3421(13) 0.112(5) Uani 1 1 d . . .
H28A H 0.5072 0.5273 0.2800 0.168 Uiso 1 1 d R . .
H28B H 0.4996 0.5800 0.3951 0.168 Uiso 1 1 d R . .
H28C H 0.5856 0.5373 0.3955 0.168 Uiso 1 1 d R . .
C29 C 0.1396(7) 0.8652(6) 0.3336(11) 0.066(4) Uani 1 1 d . . .
H29A H 0.1480 0.9076 0.2811 0.079 Uiso 1 1 d R . .
H29B H 0.1601 0.8786 0.4233 0.079 Uiso 1 1 d R . .
C30 C 0.0496(8) 0.8494(7) 0.3138(14) 0.118(6) Uani 1 1 d . . .
H30A H 0.0272 0.8415 0.2235 0.177 Uiso 1 1 d R . .
H30B H 0.0203 0.8905 0.3435 0.177 Uiso 1 1 d R . .
H30C H 0.0408 0.8057 0.3612 0.177 Uiso 1 1 d R . .
C31 C 0.2836(7) 0.8821(6) 0.1977(11) 0.046(3) Uani 1 1 d . . .
C32 C 0.3386(7) 0.9297(6) 0.2671(10) 0.055(3) Uani 1 1 d . . .
H32 H 0.3635 0.9181 0.3522 0.066 Uiso 1 1 d R . .
C33 C 0.3586(8) 0.9939(6) 0.2168(12) 0.063(4) Uani 1 1 d . . .
H33 H 0.3967 1.0262 0.2680 0.076 Uiso 1 1 d R . .
C34 C 0.3265(8) 1.0119(6) 0.0997(13) 0.070(4) Uani 1 1 d . . .
H34 H 0.3433 1.0555 0.0648 0.084 Uiso 1 1 d R . .
C35 C 0.2701(9) 0.9684(7) 0.0304(12) 0.084(4) Uani 1 1 d . . .
H35 H 0.2444 0.9832 -0.0527 0.101 Uiso 1 1 d R . .
C36 C 0.2472(8) 0.9018(7) 0.0750(13) 0.083(4) Uani 1 1 d . . .
H36 H 0.2078 0.8709 0.0228 0.099 Uiso 1 1 d 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 C1 1.929(12) . ?
Ir1 C2 1.962(10) . ?
Ir1 N2 1.996(9) . ?
Ir1 N1 2.020(9) . ?
Ir1 N3 2.136(9) . ?
Ir1 N4 2.152(8) . ?
Ir1 C23 2.600(12) . ?
N1 C12 1.319(11) . ?
N1 C8 1.352(11) . ?
N2 C18 1.329(12) . ?
N2 C22 1.363(12) . ?
N3 C23 1.295(13) . ?
N3 C24 1.420(12) . ?
N4 C23 1.339(11) . ?
N4 C29 1.460(12) . ?
N5 C27 1.462(15) . ?
N5 C28 1.479(14) . ?
N5 C26 1.530(14) . ?
C1 C3 1.426(12) . ?
C1 C7 1.463(13) . ?
C2 C17 1.415(12) . ?
C2 C13 1.427(12) . ?
C3 C4 1.373(12) . ?
C3 C8 1.455(12) . ?
C4 C5 1.307(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.404(13) . ?
C9 C10 1.344(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.345(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.418(13) . ?
C13 C18 1.431(13) . ?
C14 C15 1.370(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(14) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.404(13) . ?
C19 C20 1.384(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.324(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.354(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C31 1.517(15) . ?
C24 C25 1.462(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.535(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.459(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.362(13) . ?
C31 C36 1.384(15) . ?
C32 C33 1.366(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.308(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.325(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
C1 Ir1 C2 85.9(4) . . ?
C1 Ir1 N2 96.4(4) . . ?
C2 Ir1 N2 79.9(4) . . ?
C1 Ir1 N1 79.8(4) . . ?
C2 Ir1 N1 94.3(4) . . ?
N2 Ir1 N1 173.3(4) . . ?
C1 Ir1 N3 168.2(4) . . ?
C2 Ir1 N3 105.2(4) . . ?
N2 Ir1 N3 89.5(3) . . ?
N1 Ir1 N3 95.1(3) . . ?
C1 Ir1 N4 108.5(3) . . ?
C2 Ir1 N4 165.5(3) . . ?
N2 Ir1 N4 95.9(3) . . ?
N1 Ir1 N4 90.5(3) . . ?
N3 Ir1 N4 60.7(3) . . ?
C1 Ir1 C23 139.1(4) . . ?
C2 Ir1 C23 134.9(4) . . ?
N2 Ir1 C23 93.9(3) . . ?
N1 Ir1 C23 92.5(3) . . ?
N3 Ir1 C23 29.7(3) . . ?
N4 Ir1 C23 31.0(3) . . ?
C12 N1 C8 118.4(9) . . ?
C12 N1 Ir1 125.1(7) . . ?
C8 N1 Ir1 116.5(7) . . ?
C18 N2 C22 117.8(10) . . ?
C18 N2 Ir1 118.0(7) . . ?
C22 N2 Ir1 124.2(7) . . ?
C23 N3 C24 122.6(10) . . ?
C23 N3 Ir1 95.4(7) . . ?
C24 N3 Ir1 139.0(8) . . ?
C23 N4 C29 124.8(10) . . ?
C23 N4 Ir1 93.3(7) . . ?
C29 N4 Ir1 137.7(6) . . ?
C27 N5 C28 111.1(11) . . ?
C27 N5 C26 106.4(11) . . ?
C28 N5 C26 108.4(10) . . ?
C3 C1 C7 111.5(10) . . ?
C3 C1 Ir1 117.9(8) . . ?
C7 C1 Ir1 130.5(8) . . ?
C17 C2 C13 116.0(9) . . ?
C17 C2 Ir1 129.2(8) . . ?
C13 C2 Ir1 114.7(7) . . ?
C4 C3 C1 123.1(10) . . ?
C4 C3 C8 125.2(10) . . ?
C1 C3 C8 111.6(9) . . ?
C5 C4 C3 122.7(11) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 119.7(11) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.6(11) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C1 123.3(10) . . ?
C6 C7 H7 118.3 . . ?
C1 C7 H7 118.3 . . ?
N1 C8 C9 118.8(10) . . ?
N1 C8 C3 114.1(9) . . ?
C9 C8 C3 127.1(10) . . ?
C10 C9 C8 121.0(11) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.3(11) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 118.6(11) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N1 C12 C11 123.8(10) . . ?
N1 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C14 C13 C2 121.6(9) . . ?
C14 C13 C18 124.3(10) . . ?
C2 C13 C18 114.1(9) . . ?
C15 C14 C13 119.5(11) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.3(11) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 122.2(11) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C2 121.3(10) . . ?
C16 C17 H17 119.4 . . ?
C2 C17 H17 119.4 . . ?
N2 C18 C19 121.3(10) . . ?
N2 C18 C13 113.3(10) . . ?
C19 C18 C13 125.3(10) . . ?
C20 C19 C18 119.3(10) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 117.8(10) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 122.2(11) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 N2 121.5(10) . . ?
C21 C22 H22 119.3 . . ?
N2 C22 H22 119.3 . . ?
N3 C23 N4 110.6(11) . . ?
N3 C23 C31 126.7(9) . . ?
N4 C23 C31 122.7(11) . . ?
N3 C23 Ir1 54.9(6) . . ?
N4 C23 Ir1 55.7(6) . . ?
C31 C23 Ir1 175.8(7) . . ?
N3 C24 C25 111.1(11) . . ?
N3 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N3 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 114.2(12) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N5 C26 C25 111.0(11) . . ?
N5 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N5 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 113.9(9) . . ?
C30 C29 H29A 108.8 . . ?
N4 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
N4 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 117.6(11) . . ?
C32 C31 C23 121.4(11) . . ?
C36 C31 C23 120.9(11) . . ?
C31 C32 C33 121.3(12) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 121.4(12) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.2(12) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 122.5(13) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 117.9(13) . . ?
C31 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.287
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.111



_database_code_depnum_ccdc_archive 'CCDC 908625'
