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

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

data_shelx_x
_database_code_depnum_ccdc_archive 'CCDC 1432106'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_date             2015-10-19T16:01:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_chemical_name_common            '[(ppy)2Ir(tmBBI)](DNBA)'
_chemical_formula_moiety         'C40 H34 Ir N6, C7 H3 N2 O6 '
_chemical_formula_sum            'C47 H37 Ir N8 O6'
_chemical_formula_weight         1002.04

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 2ybc'
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                   12.14320(10)
_cell_length_b                   30.0046(4)
_cell_length_c                   11.12950(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.4390(10)
_cell_angle_gamma                90
_cell_volume                     4051.38(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16146
_cell_measurement_theta_min      3.885
_cell_measurement_theta_max      76.01

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.1186
_exptl_crystal_size_mid          0.0535
_exptl_crystal_size_min          0.0246
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             2000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 19 -1 0.0098
0 3 -7 0.0246
-1 -19 1 0.0148
1 -3 7 0.0167
8 -1 1 0.0476
-6 1 5 0.0313

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.897
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.858
_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 10.3385
_diffrn_orient_matrix_ub_11      -0.011539
_diffrn_orient_matrix_ub_12      -0.046718
_diffrn_orient_matrix_ub_13      0.0554636
_diffrn_orient_matrix_ub_21      0.0002896
_diffrn_orient_matrix_ub_22      0.0208444
_diffrn_orient_matrix_ub_23      0.1265162
_diffrn_orient_matrix_ub_31      -0.1264668
_diffrn_orient_matrix_ub_32      0.0043022
_diffrn_orient_matrix_ub_33      -0.010712
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_number            33117
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         7.45
_diffrn_reflns_theta_max         74.469
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             8244
_reflns_number_gt                7209
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0227P)²+3.0882P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8244
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.054
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.771 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5528(2) 0.92460(10) 0.6976(3) 0.0265(6) Uani 1 d . .
H1 H 0.5267 0.9303 0.7734 0.032 Uiso 1 calc . .
C2 C 0.4979(2) 0.94273(10) 0.5980(3) 0.0309(6) Uani 1 d . .
H2 H 0.4368 0.9609 0.6067 0.037 Uiso 1 calc . .
C3 C 0.5353(3) 0.93335(12) 0.4855(3) 0.0336(7) Uani 1 d . .
H3 H 0.4998 0.9453 0.4172 0.04 Uiso 1 calc . .
C4 C 0.6260(2) 0.90608(11) 0.4750(3) 0.0313(6) Uani 1 d . .
H4 H 0.6503 0.8989 0.3993 0.038 Uiso 1 calc . .
C5 C 0.6812(2) 0.88932(10) 0.5779(2) 0.0246(5) Uani 1 d . .
C6 C 0.7799(2) 0.86147(10) 0.5816(3) 0.0248(5) Uani 1 d . .
C7 C 0.8383(3) 0.85029(11) 0.4803(3) 0.0335(7) Uani 1 d . .
H7 H 0.812 0.8588 0.404 0.04 Uiso 1 calc . .
C8 C 0.9353(3) 0.82655(13) 0.4944(3) 0.0390(8) Uani 1 d . .
H8 H 0.9755 0.8198 0.4275 0.047 Uiso 1 calc . .
C9 C 0.9730(3) 0.81283(12) 0.6068(3) 0.0374(7) Uani 1 d . .
H9 H 1.0379 0.7964 0.615 0.045 Uiso 1 calc . .
C10 C 0.9149(2) 0.82332(11) 0.7087(3) 0.0299(6) Uani 1 d . .
H10 H 0.9409 0.8136 0.784 0.036 Uiso 1 calc . .
C11 C 0.8183(2) 0.84832(9) 0.6982(2) 0.0234(5) Uani 1 d . .
C12 C 0.5713(2) 0.79831(11) 0.7459(3) 0.0291(6) Uani 1 d . .
H12 H 0.5457 0.817 0.6842 0.035 Uiso 1 calc . .
C13 C 0.5314(3) 0.75493(11) 0.7516(3) 0.0367(7) Uani 1 d . .
H13 H 0.4814 0.7447 0.6921 0.044 Uiso 1 calc . .
C14 C 0.5650(3) 0.72686(11) 0.8445(3) 0.0388(7) Uani 1 d . .
H14 H 0.5363 0.6982 0.8488 0.047 Uiso 1 calc . .
C15 C 0.6414(3) 0.74155(12) 0.9309(3) 0.0359(7) Uani 1 d . .
H15 H 0.6648 0.7227 0.9933 0.043 Uiso 1 calc . .
C16 C 0.6837(2) 0.78476(10) 0.9245(3) 0.0264(6) Uani 1 d . .
C17 C 0.7718(2) 0.80162(10) 1.0056(3) 0.0292(6) Uani 1 d . .
C18 C 0.8134(3) 0.78022(13) 1.1087(3) 0.0427(8) Uani 1 d . .
H18 H 0.7821 0.7537 1.1337 0.051 Uiso 1 calc . .
C19 C 0.9013(3) 0.79852(14) 1.1734(3) 0.0485(9) Uani 1 d . .
H19 H 0.9296 0.7844 1.2424 0.058 Uiso 1 calc . .
C20 C 0.9474(3) 0.83791(13) 1.1358(3) 0.0455(9) Uani 1 d . .
H20 H 1.0079 0.8502 1.1776 0.055 Uiso 1 calc . .
C21 C 0.9018(3) 0.85861(11) 1.0346(3) 0.0341(7) Uani 1 d . .
H21 H 0.9322 0.8853 1.0092 0.041 Uiso 1 calc . .
C22 C 0.6494(2) 0.81422(9) 0.8317(2) 0.0213(5) Uani 1 d . .
C23 C 0.6895(2) 0.95121(9) 0.9884(2) 0.0224(5) Uani 1 d . .
C24 C 0.7856(2) 0.96416(9) 0.9230(2) 0.0218(5) Uani 1 d . .
C25 C 0.5568(2) 0.90787(10) 1.0388(2) 0.0236(5) Uani 1 d . .
C26 C 0.5464(2) 0.94832(9) 1.0996(2) 0.0226(5) Uani 1 d . .
C27 C 0.9092(2) 0.95515(9) 0.7917(2) 0.0236(5) Uani 1 d . .
C28 C 0.9244(2) 0.99736(10) 0.8440(2) 0.0250(5) Uani 1 d . .
C29 C 0.4837(2) 0.87274(10) 1.0554(2) 0.0253(5) Uani 1 d . .
H29 H 0.4914 0.8459 1.015 0.03 Uiso 1 calc . .
C30 C 0.3988(2) 0.87892(10) 1.1342(2) 0.0260(5) Uani 1 d . .
C32 C 0.4596(2) 0.95541(10) 1.1760(2) 0.0260(6) Uani 1 d . .
H32 H 0.4514 0.9826 1.2146 0.031 Uiso 1 calc . .
C33 C 0.9771(2) 0.94109(10) 0.6998(3) 0.0272(6) Uani 1 d . .
H33 H 0.9676 0.9132 0.6645 0.033 Uiso 1 calc . .
C34 C 1.0585(2) 0.96977(11) 0.6633(3) 0.0287(6) Uani 1 d . .
C35 C 1.0747(2) 1.01195(11) 0.7190(3) 0.0296(6) Uani 1 d . .
C36 C 1.0071(2) 1.02587(10) 0.8093(3) 0.0295(6) Uani 1 d . .
H36 H 1.0171 1.0536 0.8455 0.035 Uiso 1 calc . .
C37 C 0.3860(2) 0.92084(10) 1.1929(3) 0.0270(6) Uani 1 d . .
C38 C 0.2912(3) 0.92747(12) 1.2746(3) 0.0346(7) Uani 1 d . .
H38A H 0.2922 0.9575 1.3045 0.052 Uiso 1 calc . .
H38B H 0.2983 0.907 1.3409 0.052 Uiso 1 calc . .
H38C H 0.2229 0.9221 1.2304 0.052 Uiso 1 calc . .
C39 C 0.3216(2) 0.84103(11) 1.1586(3) 0.0325(6) Uani 1 d . .
H39A H 0.3369 0.8165 1.1067 0.049 Uiso 1 calc . .
H39B H 0.2469 0.8506 1.1439 0.049 Uiso 1 calc . .
H39C H 0.3319 0.8318 1.241 0.049 Uiso 1 calc . .
C40 C 1.1295(3) 0.95590(12) 0.5609(3) 0.0367(7) Uani 1 d . .
H40A H 1.1083 0.9266 0.5338 0.055 Uiso 1 calc . .
H40B H 1.2056 0.9556 0.5884 0.055 Uiso 1 calc . .
H40C H 1.1198 0.9767 0.4958 0.055 Uiso 1 calc . .
C41 C 1.1658(3) 1.04201(13) 0.6794(3) 0.0421(8) Uani 1 d . .
H41A H 1.1685 1.0683 0.7286 0.063 Uiso 1 calc . .
H41B H 1.1519 1.0503 0.5969 0.063 Uiso 1 calc . .
H41C H 1.2349 1.0266 0.6877 0.063 Uiso 1 calc . .
N1 N 0.64757(19) 0.91091(8) 0.9669(2) 0.0221(4) Uani 1 d . .
N2 N 0.82160(18) 0.93433(8) 0.8445(2) 0.0222(4) Uani 1 d . .
N3 N 0.84364(19) 1.00196(8) 0.9274(2) 0.0246(5) Uani 1 d . .
H3A H 0.833 1.0246 0.9728 0.029 Uiso 1 calc . .
N4 N 0.63233(19) 0.97537(8) 1.0669(2) 0.0232(4) Uani 1 d . .
H4A H 0.6464 1.002 1.0914 0.028 Uiso 1 calc . .
N5 N 0.81487(19) 0.84141(8) 0.9718(2) 0.0257(5) Uani 1 d . .
N6 N 0.64312(18) 0.89884(8) 0.6885(2) 0.0217(4) Uani 1 d . .
O1 O 0.81445(19) 1.07638(7) 1.0443(2) 0.0346(5) Uani 1 d . .
O2 O 0.68625(18) 1.05383(7) 1.1701(2) 0.0331(5) Uani 1 d . .
Ir1 Ir 0.73125(2) 0.87282(2) 0.83178(2) 0.01942(4) Uani 1 d . .
O5 O 0.6550(2) 1.22423(8) 1.4972(2) 0.0410(5) Uani 1 d . .
O4 O 0.8589(2) 1.27819(8) 1.1667(2) 0.0438(6) Uani 1 d . .
O6 O 0.6218(2) 1.15383(9) 1.5129(2) 0.0462(6) Uani 1 d . .
N8 N 0.8549(2) 1.24175(9) 1.1173(3) 0.0332(6) Uani 1 d . .
N7 N 0.6576(2) 1.18602(9) 1.4602(2) 0.0303(5) Uani 1 d . .
C43 C 0.7538(2) 1.12772(10) 1.1865(2) 0.0253(5) Uani 1 d . .
O3 O 0.8916(2) 1.23404(9) 1.0182(2) 0.0500(7) Uani 1 d . .
C44 C 0.7041(2) 1.13533(10) 1.2952(3) 0.0264(6) Uani 1 d . .
H44 H 0.6695 1.1122 1.3347 0.032 Uiso 1 calc . .
C47 C 0.8018(2) 1.20488(10) 1.1788(3) 0.0258(6) Uani 1 d . .
C48 C 0.8045(2) 1.16279(10) 1.1290(2) 0.0257(6) Uani 1 d . .
H48 H 0.8398 1.158 1.0577 0.031 Uiso 1 calc . .
C42 C 0.7516(2) 1.08168(10) 1.1292(3) 0.0275(6) Uani 1 d . .
C46 C 0.7533(2) 1.21381(10) 1.2864(3) 0.0257(5) Uani 1 d . .
H46 H 0.7519 1.2424 1.3186 0.031 Uiso 1 calc . .
C45 C 0.7070(2) 1.17796(10) 1.3434(3) 0.0254(6) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N6 1.349(4) . ?
C1 C2 1.380(4) . ?
C2 C3 1.380(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.396(4) . ?
C5 N6 1.364(4) . ?
C5 C6 1.460(4) . ?
C6 C7 1.399(4) . ?
C6 C11 1.416(4) . ?
C7 C8 1.379(5) . ?
C8 C9 1.377(5) . ?
C9 C10 1.397(4) . ?
C10 C11 1.394(4) . ?
C11 Ir1 2.000(3) . ?
C12 C13 1.391(5) . ?
C12 C22 1.401(4) . ?
C13 C14 1.382(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.397(4) . ?
C16 C22 1.408(4) . ?
C16 C17 1.460(4) . ?
C17 N5 1.363(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.376(6) . ?
C19 C20 1.380(6) . ?
C20 C21 1.381(5) . ?
C21 N5 1.344(4) . ?
C22 Ir1 2.020(3) . ?
C23 N1 1.330(4) . ?
C23 N4 1.350(3) . ?
C23 C24 1.455(4) . ?
C24 N3 1.335(4) . ?
C24 N2 1.337(3) . ?
C25 N1 1.392(3) . ?
C25 C29 1.396(4) . ?
C25 C26 1.398(4) . ?
C26 N4 1.383(4) . ?
C26 C32 1.398(4) . ?
C27 N2 1.386(3) . ?
C27 C28 1.403(4) . ?
C27 C33 1.405(4) . ?
C28 N3 1.385(4) . ?
C28 C36 1.387(4) . ?
C29 C30 1.394(4) . ?
C30 C37 1.429(4) . ?
C30 C39 1.505(4) . ?
C32 C37 1.387(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.419(5) . ?
C34 C40 1.516(4) . ?
C35 C36 1.388(4) . ?
C35 C41 1.508(4) . ?
C37 C38 1.510(4) . ?
N1 Ir1 2.175(2) . ?
N2 Ir1 2.149(2) . ?
N5 Ir1 2.053(2) . ?
N6 Ir1 2.038(2) . ?
O1 C42 1.250(4) . ?
O2 C42 1.252(4) . ?
O5 N7 1.219(4) . ?
O4 N8 1.224(4) . ?
O6 N7 1.220(4) . ?
N8 O3 1.228(4) . ?
N8 C47 1.465(4) . ?
N7 C45 1.475(4) . ?
C43 C48 1.389(4) . ?
C43 C44 1.394(4) . ?
C43 C42 1.521(4) . ?
C44 C45 1.387(4) . ?
C47 C48 1.380(4) . ?
C47 C46 1.383(4) . ?
C46 C45 1.380(4) . ?

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
N6 C1 C2 122.1(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 119.5(3) . . ?
C3 C4 C5 120.1(3) . . ?
N6 C5 C4 119.7(3) . . ?
N6 C5 C6 113.8(2) . . ?
C4 C5 C6 126.5(3) . . ?
C7 C6 C11 120.9(3) . . ?
C7 C6 C5 123.9(3) . . ?
C11 C6 C5 115.1(2) . . ?
C8 C7 C6 119.5(3) . . ?
C9 C8 C7 120.5(3) . . ?
C8 C9 C10 120.7(3) . . ?
C9 C10 C11 120.4(3) . . ?
C10 C11 C6 118.0(3) . . ?
C10 C11 Ir1 127.3(2) . . ?
C6 C11 Ir1 114.5(2) . . ?
C13 C12 C22 121.0(3) . . ?
C14 C13 C12 120.8(3) . . ?
C15 C14 C13 119.7(3) . . ?
C14 C15 C16 119.9(3) . . ?
C15 C16 C22 121.5(3) . . ?
C15 C16 C17 123.4(3) . . ?
C22 C16 C17 114.9(3) . . ?
N5 C17 C18 120.1(3) . . ?
N5 C17 C16 114.4(3) . . ?
C18 C17 C16 125.5(3) . . ?
C19 C18 C17 119.6(4) . . ?
C18 C19 C20 119.9(3) . . ?
C21 C20 C19 118.6(3) . . ?
N5 C21 C20 122.0(3) . . ?
C12 C22 C16 117.1(3) . . ?
C12 C22 Ir1 128.0(2) . . ?
C16 C22 Ir1 114.6(2) . . ?
N1 C23 N4 113.7(2) . . ?
N1 C23 C24 117.5(2) . . ?
N4 C23 C24 128.8(3) . . ?
N3 C24 N2 113.9(2) . . ?
N3 C24 C23 130.0(2) . . ?
N2 C24 C23 116.1(2) . . ?
N1 C25 C29 130.5(3) . . ?
N1 C25 C26 108.2(2) . . ?
C29 C25 C26 121.3(3) . . ?
N4 C26 C32 131.9(3) . . ?
N4 C26 C25 107.2(2) . . ?
C32 C26 C25 120.9(3) . . ?
N2 C27 C28 108.7(2) . . ?
N2 C27 C33 131.2(3) . . ?
C28 C27 C33 120.1(3) . . ?
N3 C28 C36 131.8(3) . . ?
N3 C28 C27 106.5(2) . . ?
C36 C28 C27 121.7(3) . . ?
C30 C29 C25 118.4(3) . . ?
C29 C30 C37 120.2(3) . . ?
C29 C30 C39 119.7(3) . . ?
C37 C30 C39 120.1(3) . . ?
C37 C32 C26 118.4(3) . . ?
C34 C33 C27 118.4(3) . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 C40 119.1(3) . . ?
C35 C34 C40 120.0(3) . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 C41 119.7(3) . . ?
C34 C35 C41 119.7(3) . . ?
C28 C36 C35 118.3(3) . . ?
C32 C37 C30 120.9(3) . . ?
C32 C37 C38 119.7(3) . . ?
C30 C37 C38 119.4(3) . . ?
C23 N1 C25 105.2(2) . . ?
C23 N1 Ir1 114.59(17) . . ?
C25 N1 Ir1 140.12(19) . . ?
C24 N2 C27 104.7(2) . . ?
C24 N2 Ir1 115.96(17) . . ?
C27 N2 Ir1 139.32(19) . . ?
C24 N3 C28 106.2(2) . . ?
C23 N4 C26 105.6(2) . . ?
C21 N5 C17 119.7(3) . . ?
C21 N5 Ir1 124.8(2) . . ?
C17 N5 Ir1 115.35(19) . . ?
C1 N6 C5 119.7(2) . . ?
C1 N6 Ir1 124.21(19) . . ?
C5 N6 Ir1 116.06(19) . . ?
C11 Ir1 C22 87.45(11) . . ?
C11 Ir1 N6 80.54(11) . . ?
C22 Ir1 N6 95.24(10) . . ?
C11 Ir1 N5 97.79(11) . . ?
C22 Ir1 N5 80.09(11) . . ?
N6 Ir1 N5 175.14(9) . . ?
C11 Ir1 N2 94.59(10) . . ?
C22 Ir1 N2 176.09(10) . . ?
N6 Ir1 N2 88.39(9) . . ?
N5 Ir1 N2 96.31(10) . . ?
C11 Ir1 N1 169.79(10) . . ?
C22 Ir1 N1 102.32(9) . . ?
N6 Ir1 N1 95.42(9) . . ?
N5 Ir1 N1 86.96(9) . . ?
N2 Ir1 N1 75.84(9) . . ?
O4 N8 O3 124.2(3) . . ?
O4 N8 C47 118.3(3) . . ?
O3 N8 C47 117.5(3) . . ?
O5 N7 O6 124.6(3) . . ?
O5 N7 C45 118.0(3) . . ?
O6 N7 C45 117.4(3) . . ?
C48 C43 C44 119.5(3) . . ?
C48 C43 C42 119.7(2) . . ?
C44 C43 C42 120.8(3) . . ?
C45 C44 C43 118.8(3) . . ?
C48 C47 C46 122.9(3) . . ?
C48 C47 N8 119.0(3) . . ?
C46 C47 N8 118.1(3) . . ?
C47 C48 C43 119.4(3) . . ?
O1 C42 O2 127.4(3) . . ?
O1 C42 C43 115.6(3) . . ?
O2 C42 C43 117.0(3) . . ?
C45 C46 C47 116.4(3) . . ?
C46 C45 C44 123.0(3) . . ?
C46 C45 N7 117.8(3) . . ?
C44 C45 N7 119.2(3) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
