# Electronic Supplementary Material (ESI) for ChemComm.
# 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_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C62 H46 F12 Ir2 N8 P2'
_chemical_formula_sum            'C62 H46 F12 Ir2 N8 P2'
_chemical_formula_weight         1577.41

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   Cmca

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

_cell_length_a                   16.075(5)
_cell_length_b                   22.454(6)
_cell_length_c                   16.949(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6118(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_absorpt_coefficient_mu    4.481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2887
_exptl_absorpt_correction_T_max  0.3508
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16541
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.07
_reflns_number_total             2831
_reflns_number_gt                2072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1090P)²+43.8925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     186
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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 0.0000 0.33009(2) 0.11695(3) 0.0442(3) Uani 1 2 d S . .
P1 P -0.2500 0.5197(3) 0.2500 0.120(3) Uani 1 2 d S . .
F1 F -0.2500 0.453(2) 0.2500 0.338(18) Uiso 1 2 d S . .
F2 F -0.2500 0.590(2) 0.2500 0.37(2) Uiso 1 2 d S . .
F3 F -0.3443(18) 0.5314(11) 0.2486(15) 0.300(11) Uiso 1 1 d . . .
F4 F -0.2460(15) 0.5230(10) 0.1565(16) 0.269(9) Uiso 1 1 d . . .
N1 N 0.0000 0.4254(6) 0.1316(7) 0.057(4) Uani 1 2 d S A .
N2 N 0.0000 0.3436(5) 0.2424(7) 0.049(3) Uani 1 2 d S A .
C1 C 0.0000 0.4651(7) 0.0655(8) 0.050(4) Uani 1 2 d S . .
C2 C 0.0714(14) 0.4695(11) 0.0138(13) 0.056(6) Uani 0.50 1 d PD . .
H2 H 0.122(8) 0.445(7) 0.024(11) 0.067 Uiso 0.50 1 d PD . .
C2' C 0.0660(18) 0.4997(10) 0.0577(13) 0.061(7) Uani 0.50 1 d PD . .
H2' H 0.116(8) 0.506(9) 0.092(11) 0.073 Uiso 0.50 1 d PD . .
C3 C 0.0000 0.4445(6) 0.2012(8) 0.054(4) Uani 1 2 d S . .
H3 H 0.0000 0.4852 0.2115 0.065 Uiso 1 2 calc SR A .
C4 C 0.0000 0.4014(7) 0.2654(8) 0.058(4) Uani 1 2 d S A .
C5 C 0.0000 0.4178(8) 0.3440(9) 0.073(5) Uani 1 2 d S . .
H5 H 0.0000 0.4577 0.3587 0.088 Uiso 1 2 calc SR A .
C6 C 0.0000 0.3738(11) 0.3994(8) 0.082(7) Uani 1 2 d S A .
H6 H 0.0000 0.3837 0.4527 0.099 Uiso 1 2 calc SR . .
C7 C 0.0000 0.3156(8) 0.3774(9) 0.065(5) Uani 1 2 d S . .
H7 H 0.0000 0.2854 0.4150 0.079 Uiso 1 2 calc SR A .
C8 C 0.0000 0.3025(9) 0.2983(9) 0.066(5) Uani 1 2 d S A .
H8 H 0.0000 0.2627 0.2832 0.080 Uiso 1 2 calc SR . .
C9 C 0.0000 0.2406(6) 0.1151(8) 0.055(4) Uani 1 2 d S . .
C9' C 0.0000 0.3316(7) -0.0011(9) 0.066(5) Uani 1 2 d S . .
N3 N 0.1209(10) 0.3086(10) 0.1317(12) 0.101(4) Uani 0.50 1 d PGU A 1
C10 C 0.1847(14) 0.3502(7) 0.1378(14) 0.101(4) Uani 0.50 1 d PGU A 1
H10 H 0.1722 0.3906 0.1398 0.121 Uiso 0.50 1 calc PR A 1
C11 C 0.2670(12) 0.3314(9) 0.1410(15) 0.101(4) Uani 0.50 1 d PGU A 1
H11 H 0.3096 0.3592 0.1451 0.121 Uiso 0.50 1 calc PR A 1
C12 C 0.2855(11) 0.2710(10) 0.1380(13) 0.101(4) Uani 0.50 1 d PGU A 1
H12 H 0.3406 0.2584 0.1402 0.121 Uiso 0.50 1 calc PR A 1
C13 C 0.2218(14) 0.2294(7) 0.1319(11) 0.101(4) Uani 0.50 1 d PGU A 1
H13 H 0.2342 0.1890 0.1300 0.121 Uiso 0.50 1 calc PR A 1
C14 C 0.1395(12) 0.2482(9) 0.1288(12) 0.101(4) Uani 0.50 1 d PGU A 1
N3' N 0.1203(11) 0.3431(10) 0.0914(13) 0.103(4) Uani 0.50 1 d PGU A 2
C10' C 0.1853(14) 0.3471(10) 0.1453(10) 0.103(4) Uani 0.50 1 d PGU A 2
H10' H 0.1752 0.3409 0.1988 0.124 Uiso 0.50 1 calc PR A 2
C11' C 0.2652(12) 0.3601(11) 0.1194(12) 0.103(4) Uani 0.50 1 d PGU A 2
H11' H 0.3087 0.3627 0.1555 0.124 Uiso 0.50 1 calc PR A 2
C12' C 0.2803(11) 0.3692(10) 0.0396(13) 0.103(4) Uani 0.50 1 d PGU A 2
H12' H 0.3338 0.3780 0.0222 0.124 Uiso 0.50 1 calc PR A 2
C13' C 0.2154(15) 0.3653(10) -0.0144(10) 0.103(4) Uani 0.50 1 d PGU A 2
H13' H 0.2254 0.3715 -0.0678 0.124 Uiso 0.50 1 calc PR A 2
C14' C 0.1354(12) 0.3523(10) 0.0116(12) 0.103(4) Uani 0.50 1 d PGU A 2
C15 C 0.0742(12) 0.2094(6) 0.1164(8) 0.090(5) Uani 1 1 d . . .
C16 C 0.0718(14) 0.1479(10) 0.1223(9) 0.105(5) Uani 1 1 d U A .
H16 H 0.1213 0.1269 0.1278 0.126 Uiso 1 1 calc R . .
C17 C 0.0000 0.1183(9) 0.1202(9) 0.094(9) Uani 1 2 d S . .
H17 H 0.0000 0.0769 0.1174 0.112 Uiso 1 2 calc SR A .
C15' C 0.0729(12) 0.3353(7) -0.0409(12) 0.102(5) Uani 1 1 d U . .
C16' C 0.0696(15) 0.3483(9) -0.1287(11) 0.119(6) Uani 1 1 d U A .
H16' H 0.1174 0.3522 -0.1592 0.142 Uiso 1 1 calc R . .
C17' C 0.0000 0.3535(11) -0.1565(16) 0.095(6) Uani 1 2 d SU . .
H17' H 0.0000 0.3633 -0.2098 0.114 Uiso 1 2 calc SR A .


_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 C9' 2.002(16) . ?
Ir1 N3' 2.004(16) . ?
Ir1 N3' 2.004(16) 12 ?
Ir1 C9 2.010(14) . ?
Ir1 N3 2.018(16) 12 ?
Ir1 N3 2.018(16) . ?
Ir1 N2 2.148(12) . ?
Ir1 N1 2.154(13) . ?
P1 F1 1.50(5) . ?
P1 F3 1.54(3) . ?
P1 F3 1.54(3) 7_445 ?
P1 F2 1.58(5) . ?
P1 F4 1.59(3) 7_445 ?
P1 F4 1.59(3) . ?
N1 C3 1.256(18) . ?
N1 C1 1.432(18) . ?
N2 C8 1.323(19) . ?
N2 C4 1.355(19) . ?
C1 C2' 1.32(3) . ?
C1 C2' 1.32(3) 12 ?
C1 C2 1.45(2) 12 ?
C1 C2 1.45(2) . ?
C2 C2' 1.01(3) . ?
C2 C2' 1.40(3) 4_565 ?
C2 C2 1.45(4) 4_565 ?
C2 H2 1.00(2) . ?
C2' C2 1.40(3) 4_565 ?
C2' C2' 1.96(4) 4_565 ?
C2' H2' 1.00(2) . ?
C3 C4 1.46(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(2) . ?
C5 C6 1.36(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.36(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.37(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C15 1.382(18) 12 ?
C9 C15 1.382(18) . ?
C9' C15' 1.35(2) 12 ?
C9' C15' 1.35(2) . ?
N3 C10 1.3900 . ?
N3 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
N3' C10' 1.3900 . ?
N3' C14' 1.3900 . ?
C10' C11' 1.3900 . ?
C10' H10' 0.9300 . ?
C11' C12' 1.3900 . ?
C11' H11' 0.9300 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9300 . ?
C13' C14' 1.3900 . ?
C13' H13' 0.9300 . ?
C14' C15' 1.39(2) . ?
C15 C16 1.39(3) . ?
C16 C17 1.33(2) . ?
C16 H16 0.9300 . ?
C17 C16 1.33(2) 12 ?
C17 H17 0.9300 . ?
C15' C16' 1.52(2) . ?
C16' C17' 1.22(2) . ?
C16' H16' 0.9300 . ?
C17' C16' 1.22(2) 12 ?
C17' H17' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9' Ir1 N3' 77.4(7) . . ?
C9' Ir1 N3' 77.4(7) . 12 ?
N3' Ir1 N3' 149.8(13) . 12 ?
C9' Ir1 C9 90.1(6) . . ?
N3' Ir1 C9 98.2(6) . . ?
N3' Ir1 C9 98.2(6) 12 . ?
C9' Ir1 N3 97.4(6) . 12 ?
N3' Ir1 N3 172.5(8) . 12 ?
N3' Ir1 N3 29.8(8) 12 12 ?
C9 Ir1 N3 76.3(7) . 12 ?
C9' Ir1 N3 97.4(6) . . ?
N3' Ir1 N3 29.8(8) . . ?
N3' Ir1 N3 172.5(8) 12 . ?
C9 Ir1 N3 76.3(7) . . ?
N3 Ir1 N3 148.8(13) 12 . ?
C9' Ir1 N2 170.9(5) . . ?
N3' Ir1 N2 101.1(7) . . ?
N3' Ir1 N2 101.1(7) 12 . ?
C9 Ir1 N2 99.0(5) . . ?
N3 Ir1 N2 84.9(6) 12 . ?
N3 Ir1 N2 84.9(6) . . ?
C9' Ir1 N1 95.6(5) . . ?
N3' Ir1 N1 83.1(6) . . ?
N3' Ir1 N1 83.1(6) 12 . ?
C9 Ir1 N1 174.3(5) . . ?
N3 Ir1 N1 102.9(7) 12 . ?
N3 Ir1 N1 102.9(7) . . ?
N2 Ir1 N1 75.3(4) . . ?
F1 P1 F3 99.8(10) . . ?
F1 P1 F3 99.8(10) . 7_445 ?
F3 P1 F3 160(2) . 7_445 ?
F1 P1 F2 180.000(9) . . ?
F3 P1 F2 80.2(10) . . ?
F3 P1 F2 80.2(10) 7_445 . ?
F1 P1 F4 92.7(9) . 7_445 ?
F3 P1 F4 88.1(11) . 7_445 ?
F3 P1 F4 90.9(11) 7_445 7_445 ?
F2 P1 F4 87.3(9) . 7_445 ?
F1 P1 F4 92.7(9) . . ?
F3 P1 F4 90.9(11) . . ?
F3 P1 F4 88.1(11) 7_445 . ?
F2 P1 F4 87.3(9) . . ?
F4 P1 F4 174.7(18) 7_445 . ?
C3 N1 C1 121.5(13) . . ?
C3 N1 Ir1 116.5(10) . . ?
C1 N1 Ir1 121.9(9) . . ?
C8 N2 C4 117.6(14) . . ?
C8 N2 Ir1 127.6(12) . . ?
C4 N2 Ir1 114.9(9) . . ?
C2' C1 C2' 107(2) . 12 ?
C2' C1 N1 116.3(12) . . ?
C2' C1 N1 116.3(12) 12 . ?
C2' C1 C2 122.5(16) . 12 ?
C2' C1 C2 42.5(12) 12 12 ?
N1 C1 C2 121.0(10) . 12 ?
C2' C1 C2 42.5(12) . . ?
C2' C1 C2 122.5(16) 12 . ?
N1 C1 C2 121.0(10) . . ?
C2 C1 C2 105.0(19) 12 . ?
C2' C2 C2' 107(3) . 4_565 ?
C2' C2 C1 62(2) . . ?
C2' C2 C1 121(2) 4_565 . ?
C2' C2 C2 67(3) . 4_565 ?
C2' C2 C2 41.5(12) 4_565 4_565 ?
C1 C2 C2 105(2) . 4_565 ?
C2' C2 H2 109(10) . . ?
C2' C2 H2 118(10) 4_565 . ?
C1 C2 H2 120(10) . . ?
C2 C2 H2 126(10) 4_565 . ?
C2 C2' C1 75(2) . . ?
C2 C2' C2 72(3) . 4_565 ?
C1 C2' C2 115(2) . 4_565 ?
C2 C2' C2' 43.0(14) . 4_565 ?
C1 C2' C2' 96.0(14) . 4_565 ?
C2 C2' C2' 29.5(14) 4_565 4_565 ?
C2 C2' H2' 117(10) . . ?
C1 C2' H2' 132(10) . . ?
C2 C2' H2' 112(10) 4_565 . ?
C2' C2' H2' 125(10) 4_565 . ?
N1 C3 C4 118.4(14) . . ?
N1 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
N2 C4 C5 122.2(14) . . ?
N2 C4 C3 114.9(12) . . ?
C5 C4 C3 122.9(15) . . ?
C6 C5 C4 118.1(18) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C7 C6 C5 120.5(15) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 118.3(16) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N2 C8 C7 123.3(18) . . ?
N2 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C15 C9 C15 119.2(18) 12 . ?
C15 C9 Ir1 120.4(9) 12 . ?
C15 C9 Ir1 120.4(9) . . ?
C15' C9' C15' 120(2) 12 . ?
C15' C9' Ir1 119.9(10) 12 . ?
C15' C9' Ir1 119.9(10) . . ?
C10 N3 C14 120.0 . . ?
C10 N3 Ir1 124.0(12) . . ?
C14 N3 Ir1 115.8(12) . . ?
C11 C10 N3 120.0 . . ?
C11 C10 H10 120.0 . . ?
N3 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 122.6(17) . . ?
C15 C14 N3 117.2(17) . . ?
C13 C14 N3 120.0 . . ?
C10' N3' C14' 120.0 . . ?
C10' N3' Ir1 126.3(13) . . ?
C14' N3' Ir1 113.6(13) . . ?
C11' C10' N3' 120.0 . . ?
C11' C10' H10' 120.0 . . ?
N3' C10' H10' 120.0 . . ?
C10' C11' C12' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C13' C14' N3' 120.0 . . ?
C13' C14' C15' 121.5(18) . . ?
N3' C14' C15' 117.1(18) . . ?
C14 C15 C9 109.9(14) . . ?
C14 C15 C16 129.7(17) . . ?
C9 C15 C16 118.8(17) . . ?
C17 C16 C15 121.3(19) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C16 120(2) . 12 ?
C16 C17 H17 120.0 . . ?
C16 C17 H17 120.0 12 . ?
C9' C15' C14' 108.8(17) . . ?
C9' C15' C16' 117.9(18) . . ?
C14' C15' C16' 126.7(19) . . ?
C17' C16' C15' 116(2) . . ?
C17' C16' H16' 122.2 . . ?
C15' C16' H16' 122.2 . . ?
C16' C17' C16' 133(3) 12 . ?
C16' C17' H17' 113.5 12 . ?
C16' C17' H17' 113.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.184
_database_code_depnum_ccdc_archive 'CCDC 976189'
#######################################################################
#
#                 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_bbb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C68 H50 F12 Ir2 N8 P2'
_chemical_formula_sum            'C68 H50 F12 Ir2 N8 P2'
_chemical_formula_weight         1653.50

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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)/c

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

_cell_length_a                   8.8497(18)
_cell_length_b                   29.644(6)
_cell_length_c                   13.885(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.47(3)
_cell_angle_gamma                90.00
_cell_volume                     3641.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    3.768
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4557
_exptl_absorpt_correction_T_max  0.5318
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            18616
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.12
_reflns_number_total             6483
_reflns_number_gt                4456
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0747P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6483
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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 0.46069(3) 0.355606(12) 0.41834(2) 0.04647(14) Uani 1 1 d . . .
N1 N 0.5122(9) 0.4154(2) 0.5059(5) 0.0528(19) Uani 1 1 d . . .
N2 N 0.2716(8) 0.3628(2) 0.5104(5) 0.0543(19) Uani 1 1 d . . .
N3 N 0.3793(8) 0.3937(3) 0.3090(5) 0.0507(18) Uani 1 1 d . . .
N4 N 0.5467(8) 0.3109(3) 0.5185(6) 0.060(2) Uani 1 1 d . . .
C1 C 0.6519(10) 0.4407(3) 0.5039(6) 0.049(2) Uani 1 1 d . . .
C2 C 0.7080(12) 0.4541(3) 0.4182(5) 0.066(3) Uani 1 1 d . . .
H2 H 0.6556 0.4475 0.3611 0.079 Uiso 1 1 calc R . .
C3 C 0.8420(11) 0.4773(3) 0.4162(6) 0.063(3) Uani 1 1 d . . .
H3 H 0.8787 0.4863 0.3571 0.076 Uiso 1 1 calc R . .
C4 C 0.9251(9) 0.4878(3) 0.5002(5) 0.049(2) Uani 1 1 d . . .
C5 C 0.8593(10) 0.4749(3) 0.5863(6) 0.060(2) Uani 1 1 d . . .
H5 H 0.9057 0.4831 0.6446 0.071 Uiso 1 1 calc R . .
C6 C 0.7308(11) 0.4511(3) 0.5868(6) 0.068(3) Uani 1 1 d . . .
H6 H 0.6942 0.4412 0.6454 0.081 Uiso 1 1 calc R . .
C7 C 0.4137(10) 0.4248(3) 0.5675(7) 0.064(3) Uani 1 1 d . . .
H7 H 0.4252 0.4500 0.6069 0.077 Uiso 1 1 calc R . .
C8 C 0.2806(10) 0.3953(3) 0.5758(6) 0.054(2) Uani 1 1 d . . .
C9 C 0.1723(12) 0.4005(4) 0.6453(7) 0.080(3) Uani 1 1 d . . .
H9 H 0.1839 0.4233 0.6907 0.096 Uiso 1 1 calc R . .
C10 C 0.0548(12) 0.3741(5) 0.6486(8) 0.082(3) Uani 1 1 d . . .
H10 H -0.0194 0.3789 0.6938 0.098 Uiso 1 1 calc R . .
C11 C 0.0433(12) 0.3395(5) 0.5845(9) 0.086(3) Uani 1 1 d . . .
H11 H -0.0377 0.3196 0.5867 0.103 Uiso 1 1 calc R . .
C12 C 0.1540(10) 0.3342(4) 0.5154(8) 0.072(3) Uani 1 1 d . . .
H12 H 0.1462 0.3103 0.4719 0.086 Uiso 1 1 calc R . .
C13 C 0.6421(10) 0.3528(3) 0.3353(6) 0.054(2) Uani 1 1 d . . .
C14 C 0.7788(10) 0.3324(4) 0.3529(7) 0.074(3) Uani 1 1 d . . .
H14 H 0.7938 0.3166 0.4102 0.088 Uiso 1 1 calc R . .
C15 C 0.8947(12) 0.3343(6) 0.2889(10) 0.107(5) Uani 1 1 d . . .
H15 H 0.9868 0.3202 0.3019 0.129 Uiso 1 1 calc R . .
C16 C 0.868(2) 0.3584(5) 0.2036(11) 0.116(6) Uani 1 1 d . . .
H16 H 0.9465 0.3606 0.1603 0.139 Uiso 1 1 calc R . .
C17 C 0.7292(18) 0.3798(5) 0.1795(9) 0.102(4) Uani 1 1 d . . .
H17 H 0.7122 0.3948 0.1214 0.122 Uiso 1 1 calc R . .
C18 C 0.6244(14) 0.3767(4) 0.2468(7) 0.076(3) Uani 1 1 d . . .
C19 C 0.4723(13) 0.3992(4) 0.2334(7) 0.073(3) Uani 1 1 d . . .
C20 C 0.4252(17) 0.4232(5) 0.1527(9) 0.106(4) Uani 1 1 d . . .
H20 H 0.4902 0.4275 0.1019 0.127 Uiso 1 1 calc R . .
C21 C 0.2775(17) 0.4411(6) 0.1482(10) 0.121(6) Uani 1 1 d . . .
H21 H 0.2387 0.4538 0.0916 0.145 Uiso 1 1 calc R . .
C22 C 0.1984(18) 0.4395(5) 0.2239(10) 0.111(5) Uani 1 1 d . . .
H22 H 0.1083 0.4556 0.2264 0.133 Uiso 1 1 calc R . .
C23 C 0.2466(14) 0.4136(4) 0.3025(9) 0.085(3) Uani 1 1 d . . .
H23 H 0.1812 0.4103 0.3534 0.102 Uiso 1 1 calc R . .
C24 C 0.3948(9) 0.2983(3) 0.3520(7) 0.056(2) Uani 1 1 d . . .
C25 C 0.3129(10) 0.2937(4) 0.2696(8) 0.079(3) Uani 1 1 d . . .
H25 H 0.2794 0.3195 0.2374 0.095 Uiso 1 1 calc R . .
C26 C 0.2764(13) 0.2512(6) 0.2304(11) 0.101(4) Uani 1 1 d . . .
H26 H 0.2225 0.2484 0.1723 0.121 Uiso 1 1 calc R . .
C27 C 0.3245(15) 0.2135(5) 0.2827(12) 0.105(5) Uani 1 1 d . . .
H27 H 0.2987 0.1849 0.2599 0.126 Uiso 1 1 calc R . .
C28 C 0.4079(14) 0.2171(4) 0.3658(12) 0.103(4) Uani 1 1 d . . .
H28 H 0.4412 0.1915 0.3987 0.124 Uiso 1 1 calc R . .
C29 C 0.4411(11) 0.2584(4) 0.3993(8) 0.071(3) Uani 1 1 d . . .
C30 C 0.5237(12) 0.2665(4) 0.4963(9) 0.080(3) Uani 1 1 d . . .
C31 C 0.5754(13) 0.2321(4) 0.5636(10) 0.092(4) Uani 1 1 d . . .
H31 H 0.5533 0.2017 0.5534 0.111 Uiso 1 1 calc R . .
C32 C 0.6580(17) 0.2461(5) 0.6427(10) 0.104(4) Uani 1 1 d . . .
H32 H 0.7081 0.2247 0.6806 0.125 Uiso 1 1 calc R . .
C33 C 0.6683(13) 0.2876(5) 0.6659(9) 0.088(4) Uani 1 1 d . . .
H33 H 0.7123 0.2955 0.7250 0.106 Uiso 1 1 calc R . .
C34 C 0.6140(11) 0.3216(4) 0.6032(7) 0.071(3) Uani 1 1 d . . .
H34 H 0.6249 0.3517 0.6206 0.085 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 C13 2.003(8) . ?
Ir1 N3 2.010(7) . ?
Ir1 C24 2.010(9) . ?
Ir1 N4 2.053(8) . ?
Ir1 N2 2.142(7) . ?
Ir1 N1 2.192(7) . ?
N1 C7 1.267(11) . ?
N1 C1 1.446(10) . ?
N2 C8 1.323(11) . ?
N2 C12 1.347(11) . ?
N3 C23 1.316(13) . ?
N3 C19 1.361(12) . ?
N4 C34 1.342(12) . ?
N4 C30 1.365(13) . ?
C1 C2 1.360(11) . ?
C1 C6 1.366(11) . ?
C2 C3 1.371(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(11) . ?
C4 C4 1.511(15) 3_766 ?
C5 C6 1.338(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.476(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(12) . ?
C9 C10 1.302(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.369(13) . ?
C13 C18 1.423(14) . ?
C14 C15 1.375(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.42(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.337(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.511(16) . ?
C19 C20 1.381(14) . ?
C20 C21 1.411(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.278(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(16) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.346(13) . ?
C24 C29 1.409(13) . ?
C25 C26 1.406(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.358(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.341(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.535(15) . ?
C30 C31 1.451(15) . ?
C31 C32 1.368(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.275(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.408(14) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Ir1 N3 82.3(3) . . ?
C13 Ir1 C24 85.9(3) . . ?
N3 Ir1 C24 91.9(4) . . ?
C13 Ir1 N4 94.3(3) . . ?
N3 Ir1 N4 173.4(3) . . ?
C24 Ir1 N4 82.2(4) . . ?
C13 Ir1 N2 176.3(3) . . ?
N3 Ir1 N2 97.1(3) . . ?
C24 Ir1 N2 97.8(3) . . ?
N4 Ir1 N2 86.7(3) . . ?
C13 Ir1 N1 101.3(3) . . ?
N3 Ir1 N1 91.8(3) . . ?
C24 Ir1 N1 172.4(3) . . ?
N4 Ir1 N1 94.5(3) . . ?
N2 Ir1 N1 75.1(3) . . ?
C7 N1 C1 120.1(7) . . ?
C7 N1 Ir1 114.5(6) . . ?
C1 N1 Ir1 125.1(5) . . ?
C8 N2 C12 117.1(8) . . ?
C8 N2 Ir1 116.6(6) . . ?
C12 N2 Ir1 125.7(7) . . ?
C23 N3 C19 116.6(9) . . ?
C23 N3 Ir1 127.4(7) . . ?
C19 N3 Ir1 116.0(6) . . ?
C34 N4 C30 119.0(9) . . ?
C34 N4 Ir1 126.1(7) . . ?
C30 N4 Ir1 114.7(7) . . ?
C2 C1 C6 118.7(8) . . ?
C2 C1 N1 120.0(7) . . ?
C6 C1 N1 121.3(7) . . ?
C1 C2 C3 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 122.1(7) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 115.5(7) . . ?
C5 C4 C4 121.4(9) . 3_766 ?
C3 C4 C4 123.1(9) . 3_766 ?
C6 C5 C4 121.4(8) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 122.1(8) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
N1 C7 C8 119.1(9) . . ?
N1 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N2 C8 C9 121.9(9) . . ?
N2 C8 C7 114.3(8) . . ?
C9 C8 C7 123.8(9) . . ?
C10 C9 C8 121.7(11) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 118.4(11) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 119.5(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 121.3(10) . . ?
N2 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C18 116.9(9) . . ?
C14 C13 Ir1 129.3(7) . . ?
C18 C13 Ir1 113.8(8) . . ?
C13 C14 C15 122.4(11) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 117.3(12) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C15 C16 C17 123.6(12) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 114.7(13) . . ?
C18 C17 H17 122.7 . . ?
C16 C17 H17 122.7 . . ?
C17 C18 C13 125.1(13) . . ?
C17 C18 C19 121.0(12) . . ?
C13 C18 C19 113.9(9) . . ?
N3 C19 C20 120.8(11) . . ?
N3 C19 C18 113.9(9) . . ?
C20 C19 C18 125.3(12) . . ?
C19 C20 C21 119.3(13) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 118.4(13) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 120.2(15) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N3 C23 C22 123.9(12) . . ?
N3 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C25 C24 C29 117.0(10) . . ?
C25 C24 Ir1 128.3(9) . . ?
C29 C24 Ir1 114.7(7) . . ?
C24 C25 C26 122.3(13) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 116.9(13) . . ?
C27 C26 H26 121.5 . . ?
C25 C26 H26 121.5 . . ?
C28 C27 C26 122.1(13) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 118.4(14) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C24 123.2(12) . . ?
C28 C29 C30 122.9(12) . . ?
C24 C29 C30 113.8(9) . . ?
N4 C30 C31 119.4(12) . . ?
N4 C30 C29 114.5(9) . . ?
C31 C30 C29 126.1(11) . . ?
C32 C31 C30 117.1(13) . . ?
C32 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C33 C32 C31 122.0(13) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 120.9(13) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
N4 C34 C33 120.7(12) . . ?
N4 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.835
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 970289'
