# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1440216'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H55 B20 Ir N2 O2'
_chemical_formula_weight         968.23

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c   '

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'
'-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                   12.5230(2)
_cell_length_b                   25.7041(4)
_cell_length_c                   15.0564(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.8670(10)
_cell_angle_gamma                90.00
_cell_volume                     4465.65(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.76

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7127
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31835
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3815
_reflns_number_gt                3588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0148P)²+9.5348P] 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         3815
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0394
_refine_ls_wR_factor_gt          0.0382
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.5000 0.472557(5) 0.2500 0.01668(5) Uani 1 2 d S . .
O1 O 0.41821(15) 0.41273(6) 0.14609(11) 0.0230(4) Uani 1 1 d . . .
N1 N 0.62964(18) 0.47866(7) 0.20054(13) 0.0184(4) Uani 1 1 d . . .
C1 C 0.5018(2) 0.54197(8) 0.10007(16) 0.0184(5) Uani 1 1 d . . .
C2 C 0.4322(2) 0.52740(8) 0.15063(16) 0.0185(5) Uani 1 1 d . . .
C3 C 0.3257(2) 0.55282(9) 0.12605(16) 0.0204(5) Uani 1 1 d . . .
H3 H 0.2759 0.5427 0.1571 0.024 Uiso 1 1 calc R . .
C4 C 0.2905(2) 0.59236(9) 0.05774(16) 0.0198(5) Uani 1 1 d . . .
C5 C 0.3610(2) 0.60541(9) 0.00805(16) 0.0205(5) Uani 1 1 d . . .
H5 H 0.3372 0.6318 -0.0399 0.025 Uiso 1 1 calc R . .
C6 C 0.4647(2) 0.58008(9) 0.02859(16) 0.0199(5) Uani 1 1 d . . .
H6 H 0.5114 0.5886 -0.0062 0.024 Uiso 1 1 calc R . .
C7 C 0.6138(2) 0.51549(8) 0.13084(16) 0.0182(5) Uani 1 1 d . . .
C8 C 0.7015(2) 0.52621(9) 0.09872(17) 0.0227(5) Uani 1 1 d . . .
H8 H 0.6893 0.5510 0.0490 0.027 Uiso 1 1 calc R . .
C9 C 0.8066(2) 0.50072(9) 0.13920(18) 0.0249(6) Uani 1 1 d . . .
H9 H 0.8677 0.5084 0.1187 0.030 Uiso 1 1 calc R . .
C10 C 0.8216(2) 0.46371(9) 0.21031(18) 0.0242(6) Uani 1 1 d . . .
H10 H 0.8932 0.4457 0.2391 0.029 Uiso 1 1 calc R . .
C11 C 0.7318(2) 0.45342(9) 0.23842(17) 0.0227(6) Uani 1 1 d . . .
H11 H 0.7420 0.4276 0.2862 0.027 Uiso 1 1 calc R . .
C12 C 0.1789(2) 0.62147(9) 0.03716(16) 0.0193(5) Uani 1 1 d . A .
C13 C 0.1718(2) 0.66455(13) 0.12163(19) 0.0379(8) Uani 1 1 d . . .
C14 C 0.2825(5) 0.6544(3) 0.2263(4) 0.0192(13) Uani 0.504(5) 1 d P A 1
H14 H 0.2963 0.6162 0.2365 0.023 Uiso 0.504(5) 1 calc PR A 1
C15 C 0.2495(7) 0.6767(4) 0.3067(6) 0.036(2) Uani 0.504(5) 1 d P A 1
H15A H 0.3175 0.6762 0.3677 0.054 Uiso 0.504(5) 1 calc PR A 1
H15B H 0.1877 0.6555 0.3129 0.054 Uiso 0.504(5) 1 calc PR A 1
H15C H 0.2224 0.7126 0.2908 0.054 Uiso 0.504(5) 1 calc PR A 1
C16 C 0.3922(4) 0.6804(2) 0.2277(4) 0.0295(15) Uani 0.504(5) 1 d P A 1
H16A H 0.3773 0.7175 0.2129 0.044 Uiso 0.504(5) 1 calc PR A 1
H16B H 0.4158 0.6641 0.1794 0.044 Uiso 0.504(5) 1 calc PR A 1
H16C H 0.4541 0.6764 0.2917 0.044 Uiso 0.504(5) 1 calc PR A 1
C14A C 0.2764(5) 0.6832(3) 0.2052(4) 0.0248(15) Uani 0.496(5) 1 d P A 2
H14A H 0.3448 0.6694 0.1941 0.030 Uiso 0.496(5) 1 calc PR A 2
C15A C 0.2791(9) 0.6570(3) 0.2959(6) 0.045(2) Uani 0.496(5) 1 d P A 2
H15D H 0.3510 0.6662 0.3500 0.067 Uiso 0.496(5) 1 calc PR A 2
H15E H 0.2754 0.6192 0.2869 0.067 Uiso 0.496(5) 1 calc PR A 2
H15F H 0.2125 0.6686 0.3097 0.067 Uiso 0.496(5) 1 calc PR A 2
C16A C 0.2983(5) 0.7414(2) 0.2236(4) 0.0343(16) Uani 0.496(5) 1 d P A 2
H16D H 0.2985 0.7582 0.1653 0.051 Uiso 0.496(5) 1 calc PR A 2
H16E H 0.3736 0.7467 0.2767 0.051 Uiso 0.496(5) 1 calc PR A 2
H16F H 0.2371 0.7565 0.2407 0.051 Uiso 0.496(5) 1 calc PR A 2
C17 C 0.3736(2) 0.32967(9) 0.07673(19) 0.0277(6) Uani 1 1 d . . .
H17A H 0.3040 0.3472 0.0320 0.041 Uiso 1 1 calc R . .
H17B H 0.3516 0.2969 0.0983 0.041 Uiso 1 1 calc R . .
H17C H 0.4262 0.3225 0.0441 0.041 Uiso 1 1 calc R . .
C18 C 0.4334(2) 0.36413(9) 0.16234(18) 0.0214(5) Uani 1 1 d . . .
C19 C 0.5000 0.34075(12) 0.2500 0.0246(8) Uani 1 2 d S . .
H19 H 0.5000 0.3038 0.2500 0.029 Uiso 1 2 calc SR . .
B1 B 0.1829(3) 0.68716(11) 0.0183(2) 0.0291(7) Uani 1 1 d . A .
H1 H 0.2619 0.7075 0.0181 0.035 Uiso 1 1 calc R . .
B2 B 0.0883(3) 0.71664(14) 0.0651(3) 0.0455(10) Uani 1 1 d . A .
H2 H 0.1032 0.7571 0.0951 0.055 Uiso 1 1 calc R . .
B3 B 0.0335(3) 0.66708(17) 0.1160(2) 0.0450(10) Uani 1 1 d . A .
H3A H 0.0118 0.6744 0.1804 0.054 Uiso 1 1 calc R . .
B4 B 0.0934(3) 0.60741(15) 0.1003(3) 0.0421(9) Uani 1 1 d . A .
H4 H 0.1129 0.5752 0.1543 0.051 Uiso 1 1 calc R . .
B5 B 0.0416(3) 0.70472(12) -0.0587(3) 0.0373(8) Uani 1 1 d . . .
H5A H 0.0252 0.7374 -0.1117 0.045 Uiso 1 1 calc R A .
B6 B -0.0525(3) 0.69217(11) 0.0018(2) 0.0286(7) Uani 1 1 d . A .
H6A H -0.1318 0.7160 -0.0105 0.034 Uiso 1 1 calc R . .
B7 B -0.0488(3) 0.62397(12) 0.0228(3) 0.0360(8) Uani 1 1 d . . .
H7 H -0.1258 0.6024 0.0244 0.043 Uiso 1 1 calc R A .
B8 B 0.0454(3) 0.59527(11) -0.0250(2) 0.0332(8) Uani 1 1 d . A .
H8A H 0.0317 0.5548 -0.0548 0.040 Uiso 1 1 calc R . .
B9 B 0.1005(3) 0.64487(11) -0.0756(2) 0.0289(7) Uani 1 1 d . A .
H9A H 0.1232 0.6374 -0.1395 0.035 Uiso 1 1 calc R . .
B10 B -0.0450(3) 0.64795(11) -0.0860(2) 0.0324(7) Uani 1 1 d . A .
H10A H -0.1197 0.6428 -0.1568 0.039 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 C2 1.990(2) 2_655 ?
Ir1 C2 1.990(2) . ?
Ir1 N1 2.0383(19) . ?
Ir1 N1 2.0383(19) 2_655 ?
Ir1 O1 2.1485(15) 2_655 ?
Ir1 O1 2.1485(15) . ?
O1 C18 1.273(3) . ?
N1 C11 1.347(3) . ?
N1 C7 1.369(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.413(3) . ?
C1 C7 1.463(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.402(3) . ?
C4 C12 1.507(3) . ?
C5 C6 1.376(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.382(4) . ?
C9 C10 1.389(3) . ?
C10 C11 1.373(4) . ?
C12 B8 1.706(4) . ?
C12 B9 1.707(4) . ?
C12 C13 1.715(3) . ?
C12 B1 1.716(3) . ?
C12 B4 1.724(4) . ?
C13 C14A 1.499(6) . ?
C13 C14 1.667(7) . ?
C13 B3 1.702(4) . ?
C13 B2 1.708(5) . ?
C13 B1 1.716(4) . ?
C13 B4 1.726(5) . ?
C14 C16 1.520(8) . ?
C14 C15 1.533(9) . ?
C14A C15A 1.512(11) . ?
C14A C16A 1.526(9) . ?
C17 C18 1.502(3) . ?
C18 C19 1.394(3) . ?
C19 C18 1.394(3) 2_655 ?
B1 B5 1.756(5) . ?
B1 B9 1.765(4) . ?
B1 B2 1.767(4) . ?
B2 B5 1.751(5) . ?
B2 B3 1.758(5) . ?
B2 B6 1.763(4) . ?
B3 B6 1.758(5) . ?
B3 B4 1.764(6) . ?
B3 B7 1.770(5) . ?
B4 B7 1.761(4) . ?
B4 B8 1.771(5) . ?
B5 B9 1.766(4) . ?
B5 B10 1.769(5) . ?
B5 B6 1.777(4) . ?
B6 B10 1.773(4) . ?
B6 B7 1.779(4) . ?
B7 B8 1.764(5) . ?
B7 B10 1.768(5) . ?
B8 B9 1.758(4) . ?
B8 B10 1.775(4) . ?
B9 B10 1.768(5) . ?

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
C2 Ir1 C2 89.78(12) 2_655 . ?
C2 Ir1 N1 93.00(9) 2_655 . ?
C2 Ir1 N1 80.72(9) . . ?
C2 Ir1 N1 80.71(9) 2_655 2_655 ?
C2 Ir1 N1 92.99(9) . 2_655 ?
N1 Ir1 N1 171.17(10) . 2_655 ?
C2 Ir1 O1 90.92(7) 2_655 2_655 ?
C2 Ir1 O1 176.37(8) . 2_655 ?
N1 Ir1 O1 95.69(7) . 2_655 ?
N1 Ir1 O1 90.63(6) 2_655 2_655 ?
C2 Ir1 O1 176.37(8) 2_655 . ?
C2 Ir1 O1 90.92(7) . . ?
N1 Ir1 O1 90.64(6) . . ?
N1 Ir1 O1 95.69(7) 2_655 . ?
O1 Ir1 O1 88.60(9) 2_655 . ?
C18 O1 Ir1 124.67(16) . . ?
C11 N1 C7 119.2(2) . . ?
C11 N1 Ir1 124.62(15) . . ?
C7 N1 Ir1 115.74(16) . . ?
C6 C1 C2 120.8(2) . . ?
C6 C1 C7 124.2(2) . . ?
C2 C1 C7 115.0(2) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 Ir1 127.89(17) . . ?
C1 C2 Ir1 114.86(17) . . ?
C4 C3 C2 122.2(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 C12 121.1(2) . . ?
C5 C4 C12 119.8(2) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C1 120.5(2) . . ?
N1 C7 C8 120.3(2) . . ?
N1 C7 C1 113.6(2) . . ?
C8 C7 C1 126.0(2) . . ?
C9 C8 C7 119.9(2) . . ?
C8 C9 C10 119.0(2) . . ?
C11 C10 C9 119.2(2) . . ?
N1 C11 C10 122.2(2) . . ?
C4 C12 B8 123.4(2) . . ?
C4 C12 B9 120.6(2) . . ?
B8 C12 B9 62.02(17) . . ?
C4 C12 C13 118.66(19) . . ?
B8 C12 C13 109.8(2) . . ?
B9 C12 C13 109.54(19) . . ?
C4 C12 B1 115.98(19) . . ?
B8 C12 B1 112.5(2) . . ?
B9 C12 B1 62.06(17) . . ?
C13 C12 B1 60.02(16) . . ?
C4 C12 B4 120.5(2) . . ?
B8 C12 B4 62.16(19) . . ?
B9 C12 B4 112.4(2) . . ?
C13 C12 B4 60.24(18) . . ?
B1 C12 B4 111.2(2) . . ?
C14A C13 C14 28.6(2) . . ?
C14A C13 B3 124.8(3) . . ?
C14 C13 B3 120.7(3) . . ?
C14A C13 B2 109.5(4) . . ?
C14 C13 B2 135.8(3) . . ?
B3 C13 B2 62.1(2) . . ?
C14A C13 C12 123.2(3) . . ?
C14 C13 C12 109.7(3) . . ?
B3 C13 C12 109.5(2) . . ?
B2 C13 C12 109.6(2) . . ?
C14A C13 B1 107.4(3) . . ?
C14 C13 B1 125.4(3) . . ?
B3 C13 B1 112.4(2) . . ?
B2 C13 B1 62.13(19) . . ?
C12 C13 B1 60.03(14) . . ?
C14A C13 B4 132.6(4) . . ?
C14 C13 B4 104.3(3) . . ?
B3 C13 B4 61.9(2) . . ?
B2 C13 B4 112.4(2) . . ?
C12 C13 B4 60.13(17) . . ?
B1 C13 B4 111.1(2) . . ?
C16 C14 C15 110.1(5) . . ?
C16 C14 C13 111.1(5) . . ?
C15 C14 C13 107.9(5) . . ?
C13 C14A C15A 108.7(6) . . ?
C13 C14A C16A 120.2(5) . . ?
C15A C14A C16A 109.5(5) . . ?
O1 C18 C19 126.5(2) . . ?
O1 C18 C17 115.2(2) . . ?
C19 C18 C17 118.3(2) . . ?
C18 C19 C18 128.9(3) . 2_655 ?
C13 B1 C12 59.95(16) . . ?
C13 B1 B5 105.7(2) . . ?
C12 B1 B5 106.0(2) . . ?
C13 B1 B9 106.8(2) . . ?
C12 B1 B9 58.71(15) . . ?
B5 B1 B9 60.21(18) . . ?
C13 B1 B2 58.71(19) . . ?
C12 B1 B2 106.8(2) . . ?
B5 B1 B2 59.6(2) . . ?
B9 B1 B2 108.0(2) . . ?
C13 B2 B5 106.3(2) . . ?
C13 B2 B3 58.79(19) . . ?
B5 B2 B3 108.2(2) . . ?
C13 B2 B6 106.2(2) . . ?
B5 B2 B6 60.77(19) . . ?
B3 B2 B6 59.91(18) . . ?
C13 B2 B1 59.16(17) . . ?
B5 B2 B1 59.91(19) . . ?
B3 B2 B1 107.4(2) . . ?
B6 B2 B1 108.4(2) . . ?
C13 B3 B6 106.7(2) . . ?
C13 B3 B2 59.14(19) . . ?
B6 B3 B2 60.2(2) . . ?
C13 B3 B4 59.69(19) . . ?
B6 B3 B4 108.6(2) . . ?
B2 B3 B4 108.3(2) . . ?
C13 B3 B7 106.5(2) . . ?
B6 B3 B7 60.55(17) . . ?
B2 B3 B7 108.3(2) . . ?
B4 B3 B7 59.8(2) . . ?
C12 B4 C13 59.63(15) . . ?
C12 B4 B7 105.6(2) . . ?
C13 B4 B7 105.9(2) . . ?
C12 B4 B3 106.2(2) . . ?
C13 B4 B3 58.37(19) . . ?
B7 B4 B3 60.30(19) . . ?
C12 B4 B8 58.42(17) . . ?
C13 B4 B8 106.4(2) . . ?
B7 B4 B8 59.94(19) . . ?
B3 B4 B8 108.0(2) . . ?
B2 B5 B1 60.50(19) . . ?
B2 B5 B9 108.7(2) . . ?
B1 B5 B9 60.13(17) . . ?
B2 B5 B10 108.2(2) . . ?
B1 B5 B10 108.1(2) . . ?
B9 B5 B10 60.03(18) . . ?
B2 B5 B6 59.95(18) . . ?
B1 B5 B6 108.2(2) . . ?
B9 B5 B6 108.2(2) . . ?
B10 B5 B6 60.01(17) . . ?
B3 B6 B2 59.9(2) . . ?
B3 B6 B10 107.7(2) . . ?
B2 B6 B10 107.5(2) . . ?
B3 B6 B5 107.0(2) . . ?
B2 B6 B5 59.28(19) . . ?
B10 B6 B5 59.76(18) . . ?
B3 B6 B7 60.1(2) . . ?
B2 B6 B7 107.7(2) . . ?
B10 B6 B7 59.71(18) . . ?
B5 B6 B7 107.1(2) . . ?
B4 B7 B8 60.30(19) . . ?
B4 B7 B10 108.3(2) . . ?
B8 B7 B10 60.31(18) . . ?
B4 B7 B3 59.9(2) . . ?
B8 B7 B3 108.0(2) . . ?
B10 B7 B3 107.4(2) . . ?
B4 B7 B6 107.8(2) . . ?
B8 B7 B6 108.3(2) . . ?
B10 B7 B6 59.99(17) . . ?
B3 B7 B6 59.38(19) . . ?
C12 B8 B9 59.03(16) . . ?
C12 B8 B7 106.2(2) . . ?
B9 B8 B7 108.1(2) . . ?
C12 B8 B4 59.41(16) . . ?
B9 B8 B4 107.8(2) . . ?
B7 B8 B4 59.76(19) . . ?
C12 B8 B10 106.0(2) . . ?
B9 B8 B10 60.07(18) . . ?
B7 B8 B10 59.96(18) . . ?
B4 B8 B10 107.6(2) . . ?
C12 B9 B8 58.96(15) . . ?
C12 B9 B1 59.22(16) . . ?
B8 B9 B1 107.8(2) . . ?
C12 B9 B5 105.9(2) . . ?
B8 B9 B5 108.3(2) . . ?
B1 B9 B5 59.66(18) . . ?
C12 B9 B10 106.2(2) . . ?
B8 B9 B10 60.43(18) . . ?
B1 B9 B10 107.8(2) . . ?
B5 B9 B10 60.06(17) . . ?
B9 B10 B7 107.5(2) . . ?
B9 B10 B5 59.91(17) . . ?
B7 B10 B5 107.9(2) . . ?
B9 B10 B6 108.3(2) . . ?
B7 B10 B6 60.30(18) . . ?
B5 B10 B6 60.23(17) . . ?
B9 B10 B8 59.50(17) . . ?
B7 B10 B8 59.73(19) . . ?
B5 B10 B8 107.4(2) . . ?
B6 B10 B8 108.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 1440217'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H59 B20 Ir N2 O2'
_chemical_formula_sum            'C39 H59 B20 Ir N2 O2'
_chemical_formula_weight         996.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.2050 7.7920 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.771(5)
_cell_length_b                   13.231(3)
_cell_length_c                   14.707(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4625.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    80029
_cell_measurement_theta_min      0.40
_cell_measurement_theta_max      33.75

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70002
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30874
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4732
_reflns_number_gt                4046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX

_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)+(0.0905P)²+1.7833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4732
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.5000 0.54331(2) 0.2500 0.02150(14) Uani 1 2 d S T P . .
B1 B 0.65142(13) 0.1140(2) 0.1355(2) 0.0294(6) Uani 1 1 d . . . . .
H1 H 0.6129 0.0752 0.1091 0.035 Uiso 1 1 calc R U . . .
B2 B 0.69293(12) 0.1963(2) 0.0665(2) 0.0301(6) Uani 1 1 d . . . . .
H2 H 0.6826 0.2109 -0.0067 0.036 Uiso 1 1 calc R U . . .
B3 B 0.71969(13) 0.2928(2) 0.1386(2) 0.0342(7) Uani 1 1 d . . . . .
H3A H 0.7271 0.3715 0.1133 0.041 Uiso 1 1 calc R U . . .
B4 B 0.6948(2) 0.2695(4) 0.25021(19) 0.0324(10) Uani 1 1 d . . . . .
H4 H 0.6849 0.3326 0.2983 0.039 Uiso 1 1 calc R U . . .
B5 B 0.72074(13) 0.0793(2) 0.1030(2) 0.0337(7) Uani 1 1 d . . . . .
H5A H 0.7289 0.0165 0.0536 0.040 Uiso 1 1 calc R U . . .
B6 B 0.76330(13) 0.1896(2) 0.1061(2) 0.0356(7) Uani 1 1 d . . . . .
H6A H 0.8000 0.2000 0.0592 0.043 Uiso 1 1 calc R U . . .
B7 B 0.76454(14) 0.2347(3) 0.2208(3) 0.0373(7) Uani 1 1 d . . . . .
H7 H 0.8019 0.2747 0.2501 0.045 Uiso 1 1 calc R U . . .
B8 B 0.72300(14) 0.1517(3) 0.2873(3) 0.0377(8) Uani 1 1 d . . . . .
H8A H 0.7325 0.1371 0.3607 0.045 Uiso 1 1 calc R U . . .
B9 B 0.69653(15) 0.0549(2) 0.2154(3) 0.0351(7) Uani 1 1 d . . . . .
H9A H 0.6887 -0.0237 0.2406 0.042 Uiso 1 1 calc R U . . .
B10 B 0.76569(13) 0.1025(2) 0.1976(2) 0.0358(7) Uani 1 1 d . . . . .
H10A H 0.8039 0.0553 0.2109 0.043 Uiso 1 1 calc R U . . .
N1 N 0.44062(9) 0.53406(15) 0.15011(15) 0.0240(5) Uani 1 1 d . . . . .
O1 O 0.54381(7) 0.66243(13) 0.17798(13) 0.0285(4) Uani 1 1 d . . . . .
C1 C 0.50206(8) 0.4048(3) 0.0996(3) 0.0234(7) Uani 1 1 d . . . . .
C2 C 0.53436(10) 0.43334(18) 0.17565(18) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.58408(10) 0.38011(18) 0.19262(18) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.6068 0.3990 0.2430 0.030 Uiso 1 1 calc R U . . .
C4 C 0.60120(10) 0.29988(18) 0.13736(18) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.56864(10) 0.27403(18) 0.06125(19) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.5802 0.2204 0.0226 0.032 Uiso 1 1 calc R U . . .
C6 C 0.51957(11) 0.32670(18) 0.04232(18) 0.0261(5) Uani 1 1 d . . . . .
H6 H 0.4979 0.3096 -0.0097 0.031 Uiso 1 1 calc R U . . .
C7 C 0.44987(10) 0.46156(16) 0.08598(19) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.41086(11) 0.44532(19) 0.0164(2) 0.0282(6) Uani 1 1 d . . . . .
H8 H 0.4176 0.3953 -0.0287 0.034 Uiso 1 1 calc R U . . .
C9 C 0.36204(16) 0.50306(17) 0.0137(2) 0.0311(7) Uani 1 1 d . . . . .
H9 H 0.3351 0.4931 -0.0332 0.037 Uiso 1 1 calc R U . . .
C10 C 0.35313(11) 0.5752(2) 0.08035(19) 0.0314(6) Uani 1 1 d . . . . .
H10 H 0.3197 0.6145 0.0803 0.038 Uiso 1 1 calc R U . . .
C11 C 0.39316(11) 0.58937(19) 0.14662(18) 0.0271(5) Uani 1 1 d . . . . .
H11 H 0.3871 0.6399 0.1914 0.033 Uiso 1 1 calc R U . . .
C12 C 0.65456(10) 0.24195(18) 0.15546(18) 0.0266(5) Uani 1 1 d . . . . .
C13 C 0.65681(18) 0.1580(3) 0.24505(17) 0.0306(8) Uani 1 1 d . . . . .
C14 C 0.60469(12) 0.1547(2) 0.3058(2) 0.0375(7) Uani 1 1 d . . . . .
H14A H 0.6119 0.1981 0.3594 0.045 Uiso 1 1 calc R U . . .
H14B H 0.5730 0.1854 0.2718 0.045 Uiso 1 1 calc R U . . .
C15 C 0.58590(15) 0.0520(2) 0.3397(2) 0.0445(8) Uani 1 1 d . . . . .
H15 H 0.5853 0.0042 0.2871 0.053 Uiso 1 1 calc R U . . .
C16 C 0.62400(17) 0.0089(3) 0.4125(3) 0.0612(10) Uani 1 1 d . . . . .
H16A H 0.6262 0.0562 0.4637 0.092 Uiso 1 1 calc R U . . .
H16B H 0.6617 -0.0017 0.3873 0.092 Uiso 1 1 calc R U . . .
H16C H 0.6088 -0.0558 0.4336 0.092 Uiso 1 1 calc R U . . .
C17 C 0.52561(16) 0.0614(3) 0.3776(3) 0.0491(8) Uani 1 1 d . . . . .
H17A H 0.5134 -0.0042 0.4014 0.074 Uiso 1 1 calc R U . . .
H17B H 0.5001 0.0828 0.3288 0.074 Uiso 1 1 calc R U . . .
H17C H 0.5250 0.1116 0.4265 0.074 Uiso 1 1 calc R U . . .
C18 C 0.57748(13) 0.8201(2) 0.1356(2) 0.0396(7) Uani 1 1 d . . . . .
H18A H 0.6162 0.8098 0.1564 0.059 Uiso 1 1 calc R U . . .
H18B H 0.5671 0.8912 0.1437 0.059 Uiso 1 1 calc R U . . .
H18C H 0.5747 0.8022 0.0711 0.059 Uiso 1 1 calc R U . . .
C19 C 0.53837(11) 0.7544(2) 0.1900(2) 0.0325(6) Uani 1 1 d . . . . .
C20 C 0.5000 0.8020(5) 0.2500 0.0380(14) Uani 1 2 d S T P . .
H20 H 0.5000 0.8738 0.2500 0.046 Uiso 1 2 calc R U P . .


_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 C2 1.995(3) . ?
Ir1 C2 1.995(3) 3_655 ?
Ir1 N1 2.041(2) 3_655 ?
Ir1 N1 2.041(2) . ?
Ir1 O1 2.1657(18) 3_655 ?
Ir1 O1 2.1657(18) . ?
B1 C13 1.718(4) . ?
B1 C12 1.720(4) . ?
B1 B9 1.773(5) . ?
B1 B5 1.776(4) . ?
B1 B2 1.786(4) . ?
B1 H1 1.1200 . ?
B2 C12 1.706(4) . ?
B2 B5 1.767(4) . ?
B2 B6 1.773(4) . ?
B2 B3 1.777(4) . ?
B2 H2 1.1200 . ?
B3 C12 1.706(4) . ?
B3 B4 1.772(5) . ?
B3 B6 1.779(4) . ?
B3 B7 1.786(5) . ?
B3 H3A 1.1200 . ?
B4 C12 1.729(4) . ?
B4 C13 1.731(7) . ?
B4 B7 1.774(6) . ?
B4 B8 1.782(6) . ?
B4 H4 1.1200 . ?
B5 B6 1.776(4) . ?
B5 B9 1.780(6) . ?
B5 B10 1.781(5) . ?
B5 H5A 1.1200 . ?
B6 B10 1.773(5) . ?
B6 B7 1.790(6) . ?
B6 H6A 1.1200 . ?
B7 B8 1.771(6) . ?
B7 B10 1.783(5) . ?
B7 H7 1.1200 . ?
B8 C13 1.694(5) . ?
B8 B9 1.776(5) . ?
B8 B10 1.788(5) . ?
B8 H8A 1.1200 . ?
B9 C13 1.716(5) . ?
B9 B10 1.780(5) . ?
B9 H9A 1.1200 . ?
B10 H10A 1.1200 . ?
N1 C11 1.346(3) . ?
N1 C7 1.363(3) . ?
O1 C19 1.236(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.408(4) . ?
C1 C7 1.464(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(4) . ?
C4 C12 1.506(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.398(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.724(4) . ?
C13 C14 1.528(5) . ?
C14 C15 1.515(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(5) . ?
C15 C17 1.543(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.504(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.417(4) . ?
C20 C19 1.417(4) 3_655 ?
C20 H20 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
C2 Ir1 C2 86.34(14) . 3_655 ?
C2 Ir1 N1 93.88(9) . 3_655 ?
C2 Ir1 N1 81.07(9) 3_655 3_655 ?
C2 Ir1 N1 81.07(9) . . ?
C2 Ir1 N1 93.88(9) 3_655 . ?
N1 Ir1 N1 173.12(11) 3_655 . ?
C2 Ir1 O1 174.69(8) . 3_655 ?
C2 Ir1 O1 93.77(9) 3_655 3_655 ?
N1 Ir1 O1 91.38(7) 3_655 3_655 ?
N1 Ir1 O1 93.62(8) . 3_655 ?
C2 Ir1 O1 93.77(9) . . ?
C2 Ir1 O1 174.69(8) 3_655 . ?
N1 Ir1 O1 93.62(8) 3_655 . ?
N1 Ir1 O1 91.38(7) . . ?
O1 Ir1 O1 86.61(10) 3_655 . ?
C13 B1 C12 60.19(19) . . ?
C13 B1 B9 58.9(2) . . ?
C12 B1 B9 107.1(2) . . ?
C13 B1 B5 105.7(2) . . ?
C12 B1 B5 105.1(2) . . ?
B9 B1 B5 60.2(2) . . ?
C13 B1 B2 106.6(2) . . ?
C12 B1 B2 58.20(15) . . ?
B9 B1 B2 108.2(2) . . ?
B5 B1 B2 59.47(17) . . ?
C13 B1 H1 122.8 . . ?
C12 B1 H1 123.1 . . ?
B9 B1 H1 121.5 . . ?
B5 B1 H1 123.2 . . ?
B2 B1 H1 122.3 . . ?
C12 B2 B5 106.1(2) . . ?
C12 B2 B6 105.7(2) . . ?
B5 B2 B6 60.24(18) . . ?
C12 B2 B3 58.61(16) . . ?
B5 B2 B3 108.3(2) . . ?
B6 B2 B3 60.14(17) . . ?
C12 B2 B1 58.97(16) . . ?
B5 B2 B1 59.99(17) . . ?
B6 B2 B1 107.7(2) . . ?
B3 B2 B1 107.2(2) . . ?
C12 B2 H2 123.9 . . ?
B5 B2 H2 121.7 . . ?
B6 B2 H2 122.1 . . ?
B3 B2 H2 121.8 . . ?
B1 B2 H2 122.0 . . ?
C12 B3 B4 59.6(2) . . ?
C12 B3 B2 58.61(16) . . ?
B4 B3 B2 108.0(2) . . ?
C12 B3 B6 105.4(2) . . ?
B4 B3 B6 108.1(3) . . ?
B2 B3 B6 59.82(17) . . ?
C12 B3 B7 105.9(2) . . ?
B4 B3 B7 59.8(2) . . ?
B2 B3 B7 108.0(2) . . ?
B6 B3 B7 60.3(2) . . ?
C12 B3 H3A 123.9 . . ?
B4 B3 H3A 121.4 . . ?
B2 B3 H3A 121.8 . . ?
B6 B3 H3A 122.2 . . ?
B7 B3 H3A 122.0 . . ?
C12 B4 C13 59.78(19) . . ?
C12 B4 B3 58.31(16) . . ?
C13 B4 B3 106.4(2) . . ?
C12 B4 B7 105.4(2) . . ?
C13 B4 B7 104.8(3) . . ?
B3 B4 B7 60.5(2) . . ?
C12 B4 B8 105.7(3) . . ?
C13 B4 B8 57.6(2) . . ?
B3 B4 B8 108.1(3) . . ?
B7 B4 B8 59.8(2) . . ?
C12 B4 H4 123.4 . . ?
C13 B4 H4 123.6 . . ?
B3 B4 H4 121.7 . . ?
B7 B4 H4 122.9 . . ?
B8 B4 H4 122.5 . . ?
B2 B5 B1 60.54(17) . . ?
B2 B5 B6 60.07(18) . . ?
B1 B5 B6 108.0(2) . . ?
B2 B5 B9 108.7(2) . . ?
B1 B5 B9 59.79(18) . . ?
B6 B5 B9 108.0(2) . . ?
B2 B5 B10 108.1(2) . . ?
B1 B5 B10 107.6(2) . . ?
B6 B5 B10 59.78(19) . . ?
B9 B5 B10 60.0(2) . . ?
B2 B5 H5A 121.2 . . ?
B1 B5 H5A 121.8 . . ?
B6 B5 H5A 121.8 . . ?
B9 B5 H5A 121.5 . . ?
B10 B5 H5A 122.0 . . ?
B10 B6 B2 108.2(2) . . ?
B10 B6 B5 60.23(18) . . ?
B2 B6 B5 59.69(17) . . ?
B10 B6 B3 108.3(2) . . ?
B2 B6 B3 60.04(17) . . ?
B5 B6 B3 107.8(2) . . ?
B10 B6 B7 60.0(2) . . ?
B2 B6 B7 108.0(2) . . ?
B5 B6 B7 107.9(2) . . ?
B3 B6 B7 60.04(19) . . ?
B10 B6 H6A 121.4 . . ?
B2 B6 H6A 121.8 . . ?
B5 B6 H6A 121.9 . . ?
B3 B6 H6A 121.7 . . ?
B7 B6 H6A 121.7 . . ?
B8 B7 B4 60.3(2) . . ?
B8 B7 B10 60.4(2) . . ?
B4 B7 B10 108.4(3) . . ?
B8 B7 B3 107.9(2) . . ?
B4 B7 B3 59.72(18) . . ?
B10 B7 B3 107.5(3) . . ?
B8 B7 B6 107.7(3) . . ?
B4 B7 B6 107.5(2) . . ?
B10 B7 B6 59.5(2) . . ?
B3 B7 B6 59.7(2) . . ?
B8 B7 H7 121.5 . . ?
B4 B7 H7 121.6 . . ?
B10 B7 H7 121.7 . . ?
B3 B7 H7 122.1 . . ?
B6 B7 H7 122.3 . . ?
C13 B8 B7 106.5(3) . . ?
C13 B8 B9 59.2(2) . . ?
B7 B8 B9 108.4(3) . . ?
C13 B8 B4 59.7(2) . . ?
B7 B8 B4 59.9(2) . . ?
B9 B8 B4 108.4(3) . . ?
C13 B8 B10 105.9(3) . . ?
B7 B8 B10 60.1(2) . . ?
B9 B8 B10 59.9(2) . . ?
B4 B8 B10 107.8(3) . . ?
C13 B8 H8A 123.3 . . ?
B7 B8 H8A 121.8 . . ?
B9 B8 H8A 121.4 . . ?
B4 B8 H8A 121.5 . . ?
B10 B8 H8A 122.3 . . ?
C13 B9 B1 58.99(17) . . ?
C13 B9 B8 58.0(2) . . ?
B1 B9 B8 106.9(2) . . ?
C13 B9 B10 105.3(3) . . ?
B1 B9 B10 107.7(3) . . ?
B8 B9 B10 60.4(2) . . ?
C13 B9 B5 105.6(2) . . ?
B1 B9 B5 60.0(2) . . ?
B8 B9 B5 107.9(3) . . ?
B10 B9 B5 60.0(2) . . ?
C13 B9 H9A 124.3 . . ?
B1 B9 H9A 121.9 . . ?
B8 B9 H9A 122.1 . . ?
B10 B9 H9A 122.1 . . ?
B5 B9 H9A 122.0 . . ?
B6 B10 B9 108.2(2) . . ?
B6 B10 B5 59.99(19) . . ?
B9 B10 B5 60.0(2) . . ?
B6 B10 B7 60.5(2) . . ?
B9 B10 B7 107.8(2) . . ?
B5 B10 B7 108.0(2) . . ?
B6 B10 B8 107.8(2) . . ?
B9 B10 B8 59.7(2) . . ?
B5 B10 B8 107.4(2) . . ?
B7 B10 B8 59.5(2) . . ?
B6 B10 H10A 121.5 . . ?
B9 B10 H10A 121.7 . . ?
B5 B10 H10A 121.9 . . ?
B7 B10 H10A 121.7 . . ?
B8 B10 H10A 122.3 . . ?
C11 N1 C7 119.4(2) . . ?
C11 N1 Ir1 125.07(18) . . ?
C7 N1 Ir1 115.39(16) . . ?
C19 O1 Ir1 126.58(18) . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 C7 123.4(3) . . ?
C2 C1 C7 115.6(3) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 Ir1 128.0(2) . . ?
C1 C2 Ir1 114.08(19) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 C12 121.9(2) . . ?
C5 C4 C12 118.8(2) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C8 120.5(2) . . ?
N1 C7 C1 113.8(3) . . ?
C8 C7 C1 125.7(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N1 C11 C10 122.2(2) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C4 C12 B3 122.6(2) . . ?
C4 C12 B2 119.7(2) . . ?
B3 C12 B2 62.78(17) . . ?
C4 C12 B1 115.7(2) . . ?
B3 C12 B1 113.7(2) . . ?
B2 C12 B1 62.83(17) . . ?
C4 C12 C13 119.3(2) . . ?
B3 C12 C13 109.7(2) . . ?
B2 C12 C13 110.0(2) . . ?
B1 C12 C13 59.85(18) . . ?
C4 C12 B4 120.1(2) . . ?
B3 C12 B4 62.1(2) . . ?
B2 C12 B4 113.4(2) . . ?
B1 C12 B4 111.6(2) . . ?
C13 C12 B4 60.2(2) . . ?
C14 C13 B8 122.5(2) . . ?
C14 C13 B9 124.9(3) . . ?
B8 C13 B9 62.8(2) . . ?
C14 C13 B1 118.6(3) . . ?
B8 C13 B1 113.4(3) . . ?
B9 C13 B1 62.2(2) . . ?
C14 C13 C12 116.1(3) . . ?
B8 C13 C12 109.9(3) . . ?
B9 C13 C12 109.6(2) . . ?
B1 C13 C12 59.96(15) . . ?
C14 C13 B4 114.9(3) . . ?
B8 C13 B4 62.7(2) . . ?
B9 C13 B4 113.7(3) . . ?
B1 C13 B4 111.6(2) . . ?
C12 C13 B4 60.05(19) . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 H14A 108.0 . . ?
C13 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
C13 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 C14 113.2(3) . . ?
C16 C15 C17 109.3(3) . . ?
C14 C15 C17 108.7(3) . . ?
C16 C15 H15 108.5 . . ?
C14 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 126.4(3) . . ?
O1 C19 C18 115.4(2) . . ?
C20 C19 C18 118.2(3) . . ?
C19 C20 C19 127.2(5) . 3_655 ?
C19 C20 H20 116.4 . . ?
C19 C20 H20 116.4 3_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 B1 B2 C12 -37.4(2) . . . . ?
B9 B1 B2 C12 -99.3(2) . . . . ?
B5 B1 B2 C12 -136.1(2) . . . . ?
C13 B1 B2 B5 98.8(2) . . . . ?
C12 B1 B2 B5 136.1(2) . . . . ?
B9 B1 B2 B5 36.8(2) . . . . ?
C13 B1 B2 B6 60.6(3) . . . . ?
C12 B1 B2 B6 98.0(2) . . . . ?
B9 B1 B2 B6 -1.3(3) . . . . ?
B5 B1 B2 B6 -38.2(2) . . . . ?
C13 B1 B2 B3 -2.8(3) . . . . ?
C12 B1 B2 B3 34.59(18) . . . . ?
B9 B1 B2 B3 -64.7(3) . . . . ?
B5 B1 B2 B3 -101.6(2) . . . . ?
B5 B2 B3 C12 -98.1(2) . . . . ?
B6 B2 B3 C12 -135.6(2) . . . . ?
B1 B2 B3 C12 -34.74(18) . . . . ?
C12 B2 B3 B4 34.8(2) . . . . ?
B5 B2 B3 B4 -63.3(3) . . . . ?
B6 B2 B3 B4 -100.9(3) . . . . ?
B1 B2 B3 B4 0.0(3) . . . . ?
C12 B2 B3 B6 135.6(2) . . . . ?
B5 B2 B3 B6 37.6(2) . . . . ?
B1 B2 B3 B6 100.9(2) . . . . ?
C12 B2 B3 B7 98.0(2) . . . . ?
B5 B2 B3 B7 -0.1(3) . . . . ?
B6 B2 B3 B7 -37.6(2) . . . . ?
B1 B2 B3 B7 63.2(3) . . . . ?
B2 B3 B4 C12 -34.4(2) . . . . ?
B6 B3 B4 C12 -97.6(2) . . . . ?
B7 B3 B4 C12 -135.1(2) . . . . ?
C12 B3 B4 C13 37.1(2) . . . . ?
B2 B3 B4 C13 2.7(4) . . . . ?
B6 B3 B4 C13 -60.5(3) . . . . ?
B7 B3 B4 C13 -98.1(3) . . . . ?
C12 B3 B4 B7 135.1(2) . . . . ?
B2 B3 B4 B7 100.8(2) . . . . ?
B6 B3 B4 B7 37.5(2) . . . . ?
C12 B3 B4 B8 97.7(3) . . . . ?
B2 B3 B4 B8 63.3(3) . . . . ?
B6 B3 B4 B8 0.1(3) . . . . ?
B7 B3 B4 B8 -37.5(3) . . . . ?
C12 B2 B5 B1 38.2(2) . . . . ?
B6 B2 B5 B1 137.3(2) . . . . ?
B3 B2 B5 B1 99.8(2) . . . . ?
C12 B2 B5 B6 -99.1(2) . . . . ?
B3 B2 B5 B6 -37.5(2) . . . . ?
B1 B2 B5 B6 -137.3(2) . . . . ?
C12 B2 B5 B9 1.4(3) . . . . ?
B6 B2 B5 B9 100.5(3) . . . . ?
B3 B2 B5 B9 63.0(3) . . . . ?
B1 B2 B5 B9 -36.8(2) . . . . ?
C12 B2 B5 B10 -62.2(3) . . . . ?
B6 B2 B5 B10 36.9(2) . . . . ?
B3 B2 B5 B10 -0.6(3) . . . . ?
B1 B2 B5 B10 -100.4(2) . . . . ?
C13 B1 B5 B2 -100.3(2) . . . . ?
C12 B1 B5 B2 -37.6(2) . . . . ?
B9 B1 B5 B2 -139.0(2) . . . . ?
C13 B1 B5 B6 -62.1(3) . . . . ?
C12 B1 B5 B6 0.6(3) . . . . ?
B9 B1 B5 B6 -100.8(3) . . . . ?
B2 B1 B5 B6 38.2(2) . . . . ?
C13 B1 B5 B9 38.7(2) . . . . ?
C12 B1 B5 B9 101.4(2) . . . . ?
B2 B1 B5 B9 139.0(2) . . . . ?
C13 B1 B5 B10 1.0(3) . . . . ?
C12 B1 B5 B10 63.7(3) . . . . ?
B9 B1 B5 B10 -37.7(2) . . . . ?
B2 B1 B5 B10 101.3(2) . . . . ?
C12 B2 B6 B10 62.7(3) . . . . ?
B5 B2 B6 B10 -37.1(2) . . . . ?
B3 B2 B6 B10 101.0(3) . . . . ?
B1 B2 B6 B10 0.9(3) . . . . ?
C12 B2 B6 B5 99.9(2) . . . . ?
B3 B2 B6 B5 138.2(2) . . . . ?
B1 B2 B6 B5 38.1(2) . . . . ?
C12 B2 B6 B3 -38.3(2) . . . . ?
B5 B2 B6 B3 -138.2(2) . . . . ?
B1 B2 B6 B3 -100.1(2) . . . . ?
C12 B2 B6 B7 -0.8(3) . . . . ?
B5 B2 B6 B7 -100.6(3) . . . . ?
B3 B2 B6 B7 37.5(2) . . . . ?
B1 B2 B6 B7 -62.6(3) . . . . ?
B2 B5 B6 B10 138.6(2) . . . . ?
B1 B5 B6 B10 100.2(2) . . . . ?
B9 B5 B6 B10 37.0(2) . . . . ?
B1 B5 B6 B2 -38.4(2) . . . . ?
B9 B5 B6 B2 -101.6(2) . . . . ?
B10 B5 B6 B2 -138.6(2) . . . . ?
B2 B5 B6 B3 37.3(2) . . . . ?
B1 B5 B6 B3 -1.0(3) . . . . ?
B9 B5 B6 B3 -64.3(3) . . . . ?
B10 B5 B6 B3 -101.3(3) . . . . ?
B2 B5 B6 B7 100.8(2) . . . . ?
B1 B5 B6 B7 62.4(3) . . . . ?
B9 B5 B6 B7 -0.9(3) . . . . ?
B10 B5 B6 B7 -37.9(2) . . . . ?
C12 B3 B6 B10 -62.6(3) . . . . ?
B4 B3 B6 B10 -0.2(3) . . . . ?
B2 B3 B6 B10 -100.9(2) . . . . ?
B7 B3 B6 B10 37.1(2) . . . . ?
C12 B3 B6 B2 38.3(2) . . . . ?
B4 B3 B6 B2 100.7(3) . . . . ?
B7 B3 B6 B2 138.0(2) . . . . ?
C12 B3 B6 B5 1.1(3) . . . . ?
B4 B3 B6 B5 63.5(3) . . . . ?
B2 B3 B6 B5 -37.2(2) . . . . ?
B7 B3 B6 B5 100.8(3) . . . . ?
C12 B3 B6 B7 -99.8(2) . . . . ?
B4 B3 B6 B7 -37.3(2) . . . . ?
B2 B3 B6 B7 -138.0(2) . . . . ?
C12 B4 B7 B8 -99.5(3) . . . . ?
C13 B4 B7 B8 -37.3(2) . . . . ?
B3 B4 B7 B8 -138.0(3) . . . . ?
C12 B4 B7 B10 -61.5(3) . . . . ?
C13 B4 B7 B10 0.7(3) . . . . ?
B3 B4 B7 B10 -100.0(3) . . . . ?
B8 B4 B7 B10 38.0(2) . . . . ?
C12 B4 B7 B3 38.5(2) . . . . ?
C13 B4 B7 B3 100.7(2) . . . . ?
B8 B4 B7 B3 138.0(3) . . . . ?
C12 B4 B7 B6 1.4(3) . . . . ?
C13 B4 B7 B6 63.5(3) . . . . ?
B3 B4 B7 B6 -37.1(2) . . . . ?
B8 B4 B7 B6 100.8(3) . . . . ?
C12 B3 B7 B8 -1.5(3) . . . . ?
B4 B3 B7 B8 37.7(3) . . . . ?
B2 B3 B7 B8 -63.0(3) . . . . ?
B6 B3 B7 B8 -100.5(3) . . . . ?
C12 B3 B7 B4 -39.2(2) . . . . ?
B2 B3 B7 B4 -100.7(3) . . . . ?
B6 B3 B7 B4 -138.2(3) . . . . ?
C12 B3 B7 B10 62.2(3) . . . . ?
B4 B3 B7 B10 101.5(3) . . . . ?
B2 B3 B7 B10 0.7(3) . . . . ?
B6 B3 B7 B10 -36.7(2) . . . . ?
C12 B3 B7 B6 99.0(2) . . . . ?
B4 B3 B7 B6 138.2(3) . . . . ?
B2 B3 B7 B6 37.4(2) . . . . ?
B10 B6 B7 B8 -37.8(2) . . . . ?
B2 B6 B7 B8 63.3(3) . . . . ?
B5 B6 B7 B8 0.2(3) . . . . ?
B3 B6 B7 B8 100.8(2) . . . . ?
B10 B6 B7 B4 -101.4(3) . . . . ?
B2 B6 B7 B4 -0.4(3) . . . . ?
B5 B6 B7 B4 -63.5(3) . . . . ?
B3 B6 B7 B4 37.2(2) . . . . ?
B2 B6 B7 B10 101.0(2) . . . . ?
B5 B6 B7 B10 38.0(2) . . . . ?
B3 B6 B7 B10 138.6(2) . . . . ?
B10 B6 B7 B3 -138.6(2) . . . . ?
B2 B6 B7 B3 -37.5(2) . . . . ?
B5 B6 B7 B3 -100.6(2) . . . . ?
B4 B7 B8 C13 38.6(2) . . . . ?
B10 B7 B8 C13 -99.2(3) . . . . ?
B3 B7 B8 C13 1.2(4) . . . . ?
B6 B7 B8 C13 -61.8(3) . . . . ?
B4 B7 B8 B9 101.0(3) . . . . ?
B10 B7 B8 B9 -36.8(2) . . . . ?
B3 B7 B8 B9 63.6(3) . . . . ?
B6 B7 B8 B9 0.6(3) . . . . ?
B10 B7 B8 B4 -137.8(3) . . . . ?
B3 B7 B8 B4 -37.4(2) . . . . ?
B6 B7 B8 B4 -100.5(3) . . . . ?
B4 B7 B8 B10 137.8(3) . . . . ?
B3 B7 B8 B10 100.4(3) . . . . ?
B6 B7 B8 B10 37.4(2) . . . . ?
C12 B4 B8 C13 -37.1(2) . . . . ?
B3 B4 B8 C13 -98.3(3) . . . . ?
B7 B4 B8 C13 -136.1(3) . . . . ?
C12 B4 B8 B7 99.0(3) . . . . ?
C13 B4 B8 B7 136.1(3) . . . . ?
B3 B4 B8 B7 37.8(3) . . . . ?
C12 B4 B8 B9 -2.1(4) . . . . ?
C13 B4 B8 B9 35.0(2) . . . . ?
B3 B4 B8 B9 -63.3(4) . . . . ?
B7 B4 B8 B9 -101.1(3) . . . . ?
C12 B4 B8 B10 61.3(3) . . . . ?
C13 B4 B8 B10 98.4(3) . . . . ?
B3 B4 B8 B10 0.1(4) . . . . ?
B7 B4 B8 B10 -37.7(3) . . . . ?
C12 B1 B9 C13 37.4(2) . . . . ?
B5 B1 B9 C13 135.3(3) . . . . ?
B2 B1 B9 C13 98.8(3) . . . . ?
C13 B1 B9 B8 -34.0(3) . . . . ?
C12 B1 B9 B8 3.4(3) . . . . ?
B5 B1 B9 B8 101.3(3) . . . . ?
B2 B1 B9 B8 64.8(3) . . . . ?
C13 B1 B9 B10 -97.5(3) . . . . ?
C12 B1 B9 B10 -60.1(3) . . . . ?
B5 B1 B9 B10 37.7(2) . . . . ?
B2 B1 B9 B10 1.2(3) . . . . ?
C13 B1 B9 B5 -135.3(3) . . . . ?
C12 B1 B9 B5 -97.9(2) . . . . ?
B2 B1 B9 B5 -36.5(2) . . . . ?
B7 B8 B9 C13 -98.7(3) . . . . ?
B4 B8 B9 C13 -35.2(3) . . . . ?
B10 B8 B9 C13 -135.6(3) . . . . ?
C13 B8 B9 B1 34.4(2) . . . . ?
B7 B8 B9 B1 -64.3(3) . . . . ?
B4 B8 B9 B1 -0.8(4) . . . . ?
B10 B8 B9 B1 -101.2(3) . . . . ?
C13 B8 B9 B10 135.6(3) . . . . ?
B7 B8 B9 B10 36.9(2) . . . . ?
B4 B8 B9 B10 100.4(3) . . . . ?
C13 B8 B9 B5 97.6(3) . . . . ?
B7 B8 B9 B5 -1.1(3) . . . . ?
B4 B8 B9 B5 62.4(3) . . . . ?
B10 B8 B9 B5 -38.0(2) . . . . ?
B2 B5 B9 C13 -1.7(3) . . . . ?
B1 B5 B9 C13 -38.8(2) . . . . ?
B6 B5 B9 C13 62.0(3) . . . . ?
B10 B5 B9 C13 98.9(3) . . . . ?
B2 B5 B9 B1 37.1(2) . . . . ?
B6 B5 B9 B1 100.8(2) . . . . ?
B10 B5 B9 B1 137.7(2) . . . . ?
B2 B5 B9 B8 -62.5(3) . . . . ?
B1 B5 B9 B8 -99.6(2) . . . . ?
B6 B5 B9 B8 1.2(3) . . . . ?
B10 B5 B9 B8 38.1(2) . . . . ?
B2 B5 B9 B10 -100.6(2) . . . . ?
B1 B5 B9 B10 -137.7(2) . . . . ?
B6 B5 B9 B10 -36.9(2) . . . . ?
B2 B6 B10 B9 -0.2(3) . . . . ?
B5 B6 B10 B9 -37.1(2) . . . . ?
B3 B6 B10 B9 63.4(3) . . . . ?
B7 B6 B10 B9 100.5(3) . . . . ?
B2 B6 B10 B5 36.9(2) . . . . ?
B3 B6 B10 B5 100.5(2) . . . . ?
B7 B6 B10 B5 137.6(2) . . . . ?
B2 B6 B10 B7 -100.7(2) . . . . ?
B5 B6 B10 B7 -137.6(2) . . . . ?
B3 B6 B10 B7 -37.1(2) . . . . ?
B2 B6 B10 B8 -63.3(3) . . . . ?
B5 B6 B10 B8 -100.2(2) . . . . ?
B3 B6 B10 B8 0.3(3) . . . . ?
B7 B6 B10 B8 37.4(2) . . . . ?
C13 B9 B10 B6 -62.4(3) . . . . ?
B1 B9 B10 B6 -0.7(3) . . . . ?
B8 B9 B10 B6 -100.4(3) . . . . ?
B5 B9 B10 B6 37.1(2) . . . . ?
C13 B9 B10 B5 -99.5(3) . . . . ?
B1 B9 B10 B5 -37.7(2) . . . . ?
B8 B9 B10 B5 -137.5(2) . . . . ?
C13 B9 B10 B7 1.5(4) . . . . ?
B1 B9 B10 B7 63.3(3) . . . . ?
B8 B9 B10 B7 -36.5(3) . . . . ?
B5 B9 B10 B7 101.0(3) . . . . ?
C13 B9 B10 B8 38.0(2) . . . . ?
B1 B9 B10 B8 99.7(3) . . . . ?
B5 B9 B10 B8 137.5(2) . . . . ?
B2 B5 B10 B6 -37.0(2) . . . . ?
B1 B5 B10 B6 -101.0(2) . . . . ?
B9 B5 B10 B6 -138.6(2) . . . . ?
B2 B5 B10 B9 101.5(2) . . . . ?
B1 B5 B10 B9 37.6(2) . . . . ?
B6 B5 B10 B9 138.6(2) . . . . ?
B2 B5 B10 B7 1.1(3) . . . . ?
B1 B5 B10 B7 -62.9(3) . . . . ?
B6 B5 B10 B7 38.1(2) . . . . ?
B9 B5 B10 B7 -100.5(3) . . . . ?
B2 B5 B10 B8 63.8(3) . . . . ?
B1 B5 B10 B8 -0.1(3) . . . . ?
B6 B5 B10 B8 100.9(2) . . . . ?
B9 B5 B10 B8 -37.7(2) . . . . ?
B8 B7 B10 B6 137.8(2) . . . . ?
B4 B7 B10 B6 99.9(3) . . . . ?
B3 B7 B10 B6 36.8(2) . . . . ?
B8 B7 B10 B9 36.6(3) . . . . ?
B4 B7 B10 B9 -1.4(4) . . . . ?
B3 B7 B10 B9 -64.5(3) . . . . ?
B6 B7 B10 B9 -101.3(3) . . . . ?
B8 B7 B10 B5 100.0(3) . . . . ?
B4 B7 B10 B5 62.0(3) . . . . ?
B3 B7 B10 B5 -1.1(3) . . . . ?
B6 B7 B10 B5 -37.9(2) . . . . ?
B4 B7 B10 B8 -37.9(2) . . . . ?
B3 B7 B10 B8 -101.1(3) . . . . ?
B6 B7 B10 B8 -137.8(2) . . . . ?
C13 B8 B10 B6 62.4(3) . . . . ?
B7 B8 B10 B6 -37.8(2) . . . . ?
B9 B8 B10 B6 101.1(3) . . . . ?
B4 B8 B10 B6 -0.2(3) . . . . ?
C13 B8 B10 B9 -38.7(3) . . . . ?
B7 B8 B10 B9 -138.9(3) . . . . ?
B4 B8 B10 B9 -101.3(3) . . . . ?
C13 B8 B10 B5 -0.9(3) . . . . ?
B7 B8 B10 B5 -101.1(3) . . . . ?
B9 B8 B10 B5 37.8(2) . . . . ?
B4 B8 B10 B5 -63.5(3) . . . . ?
C13 B8 B10 B7 100.2(3) . . . . ?
B9 B8 B10 B7 138.9(3) . . . . ?
B4 B8 B10 B7 37.6(3) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 C1 C2 C3 178.8(2) . . . . ?
C6 C1 C2 Ir1 -178.1(2) . . . . ?
C7 C1 C2 Ir1 1.6(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
Ir1 C2 C3 C4 175.68(19) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C2 C3 C4 C12 -179.7(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C12 C4 C5 C6 -179.4(2) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
C7 C1 C6 C5 -177.9(3) . . . . ?
C11 N1 C7 C8 0.8(4) . . . . ?
Ir1 N1 C7 C8 177.33(18) . . . . ?
C11 N1 C7 C1 -178.0(2) . . . . ?
Ir1 N1 C7 C1 -1.5(3) . . . . ?
C6 C1 C7 N1 179.6(3) . . . . ?
C2 C1 C7 N1 -0.1(4) . . . . ?
C6 C1 C7 C8 0.9(5) . . . . ?
C2 C1 C7 C8 -178.8(3) . . . . ?
N1 C7 C8 C9 -0.8(4) . . . . ?
C1 C7 C8 C9 177.8(3) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C7 N1 C11 C10 0.2(4) . . . . ?
Ir1 N1 C11 C10 -175.95(19) . . . . ?
C9 C10 C11 N1 -1.2(4) . . . . ?
C3 C4 C12 B3 -70.8(3) . . . . ?
C5 C4 C12 B3 107.4(3) . . . . ?
C3 C4 C12 B2 -145.7(2) . . . . ?
C5 C4 C12 B2 32.5(3) . . . . ?
C3 C4 C12 B1 142.3(2) . . . . ?
C5 C4 C12 B1 -39.5(3) . . . . ?
C3 C4 C12 C13 73.9(3) . . . . ?
C5 C4 C12 C13 -107.8(3) . . . . ?
C3 C4 C12 B4 3.5(4) . . . . ?
C5 C4 C12 B4 -178.3(3) . . . . ?
B4 B3 C12 C4 109.6(3) . . . . ?
B2 B3 C12 C4 -109.4(3) . . . . ?
B6 B3 C12 C4 -148.2(2) . . . . ?
B7 B3 C12 C4 148.9(3) . . . . ?
B4 B3 C12 B2 -141.0(3) . . . . ?
B6 B3 C12 B2 -38.8(2) . . . . ?
B7 B3 C12 B2 -101.7(2) . . . . ?
B4 B3 C12 B1 -102.9(3) . . . . ?
B2 B3 C12 B1 38.1(2) . . . . ?
B6 B3 C12 B1 -0.7(3) . . . . ?
B7 B3 C12 B1 -63.6(3) . . . . ?
B4 B3 C12 C13 -38.1(2) . . . . ?
B2 B3 C12 C13 102.9(2) . . . . ?
B6 B3 C12 C13 64.1(3) . . . . ?
B7 B3 C12 C13 1.2(3) . . . . ?
B2 B3 C12 B4 141.0(3) . . . . ?
B6 B3 C12 B4 102.2(3) . . . . ?
B7 B3 C12 B4 39.3(2) . . . . ?
B5 B2 C12 C4 -144.3(2) . . . . ?
B6 B2 C12 C4 152.8(2) . . . . ?
B3 B2 C12 C4 113.8(2) . . . . ?
B1 B2 C12 C4 -105.6(2) . . . . ?
B5 B2 C12 B3 101.9(2) . . . . ?
B6 B2 C12 B3 39.0(2) . . . . ?
B1 B2 C12 B3 140.6(2) . . . . ?
B5 B2 C12 B1 -38.6(2) . . . . ?
B6 B2 C12 B1 -101.5(2) . . . . ?
B3 B2 C12 B1 -140.6(2) . . . . ?
B5 B2 C12 C13 -0.6(3) . . . . ?
B6 B2 C12 C13 -63.5(3) . . . . ?
B3 B2 C12 C13 -102.5(2) . . . . ?
B1 B2 C12 C13 38.1(2) . . . . ?
B5 B2 C12 B4 64.6(3) . . . . ?
B6 B2 C12 B4 1.7(3) . . . . ?
B3 B2 C12 B4 -37.3(2) . . . . ?
B1 B2 C12 B4 103.3(3) . . . . ?
C13 B1 C12 C4 -110.4(3) . . . . ?
B9 B1 C12 C4 -147.2(2) . . . . ?
B5 B1 C12 C4 149.9(2) . . . . ?
B2 B1 C12 C4 111.7(3) . . . . ?
C13 B1 C12 B3 99.8(3) . . . . ?
B9 B1 C12 B3 63.0(3) . . . . ?
B5 B1 C12 B3 0.1(3) . . . . ?
B2 B1 C12 B3 -38.1(2) . . . . ?
C13 B1 C12 B2 137.9(2) . . . . ?
B9 B1 C12 B2 101.1(2) . . . . ?
B5 B1 C12 B2 38.2(2) . . . . ?
B9 B1 C12 C13 -36.8(2) . . . . ?
B5 B1 C12 C13 -99.7(3) . . . . ?
B2 B1 C12 C13 -137.9(2) . . . . ?
C13 B1 C12 B4 31.8(3) . . . . ?
B9 B1 C12 B4 -5.0(3) . . . . ?
B5 B1 C12 B4 -67.9(3) . . . . ?
B2 B1 C12 B4 -106.1(3) . . . . ?
C13 B4 C12 C4 108.6(3) . . . . ?
B3 B4 C12 C4 -113.4(3) . . . . ?
B7 B4 C12 C4 -152.9(2) . . . . ?
B8 B4 C12 C4 144.8(3) . . . . ?
C13 B4 C12 B3 -138.0(3) . . . . ?
B7 B4 C12 B3 -39.5(2) . . . . ?
B8 B4 C12 B3 -101.8(3) . . . . ?
C13 B4 C12 B2 -100.4(3) . . . . ?
B3 B4 C12 B2 37.6(2) . . . . ?
B7 B4 C12 B2 -2.0(3) . . . . ?
B8 B4 C12 B2 -64.3(3) . . . . ?
C13 B4 C12 B1 -31.7(3) . . . . ?
B3 B4 C12 B1 106.2(2) . . . . ?
B7 B4 C12 B1 66.7(3) . . . . ?
B8 B4 C12 B1 4.4(3) . . . . ?
B3 B4 C12 C13 138.0(3) . . . . ?
B7 B4 C12 C13 98.4(3) . . . . ?
B8 B4 C12 C13 36.2(2) . . . . ?
B7 B8 C13 C14 -142.3(3) . . . . ?
B9 B8 C13 C14 115.8(4) . . . . ?
B4 B8 C13 C14 -103.5(4) . . . . ?
B10 B8 C13 C14 154.9(3) . . . . ?
B7 B8 C13 B9 101.9(3) . . . . ?
B4 B8 C13 B9 140.7(3) . . . . ?
B10 B8 C13 B9 39.0(3) . . . . ?
B7 B8 C13 B1 64.5(3) . . . . ?
B9 B8 C13 B1 -37.4(3) . . . . ?
B4 B8 C13 B1 103.2(3) . . . . ?
B10 B8 C13 B1 1.6(4) . . . . ?
B7 B8 C13 C12 -0.5(3) . . . . ?
B9 B8 C13 C12 -102.4(3) . . . . ?
B4 B8 C13 C12 38.3(2) . . . . ?
B10 B8 C13 C12 -63.3(3) . . . . ?
B7 B8 C13 B4 -38.8(2) . . . . ?
B9 B8 C13 B4 -140.7(3) . . . . ?
B10 B8 C13 B4 -101.6(3) . . . . ?
B1 B9 C13 C14 106.9(4) . . . . ?
B8 B9 C13 C14 -112.2(3) . . . . ?
B10 B9 C13 C14 -151.3(3) . . . . ?
B5 B9 C13 C14 146.2(3) . . . . ?
B1 B9 C13 B8 -140.9(3) . . . . ?
B10 B9 C13 B8 -39.1(3) . . . . ?
B5 B9 C13 B8 -101.6(3) . . . . ?
B8 B9 C13 B1 140.9(3) . . . . ?
B10 B9 C13 B1 101.8(3) . . . . ?
B5 B9 C13 B1 39.3(2) . . . . ?
B1 B9 C13 C12 -37.9(2) . . . . ?
B8 B9 C13 C12 102.9(3) . . . . ?
B10 B9 C13 C12 63.8(3) . . . . ?
B5 B9 C13 C12 1.3(3) . . . . ?
B1 B9 C13 B4 -102.9(2) . . . . ?
B8 B9 C13 B4 37.9(3) . . . . ?
B10 B9 C13 B4 -1.2(3) . . . . ?
B5 B9 C13 B4 -63.7(3) . . . . ?
C12 B1 C13 C14 105.3(3) . . . . ?
B9 B1 C13 C14 -116.7(4) . . . . ?
B5 B1 C13 C14 -156.1(3) . . . . ?
B2 B1 C13 C14 141.8(3) . . . . ?
C12 B1 C13 B8 -100.3(3) . . . . ?
B9 B1 C13 B8 37.7(3) . . . . ?
B5 B1 C13 B8 -1.7(3) . . . . ?
B2 B1 C13 B8 -63.9(3) . . . . ?
C12 B1 C13 B9 -138.0(3) . . . . ?
B5 B1 C13 B9 -39.4(2) . . . . ?
B2 B1 C13 B9 -101.5(2) . . . . ?
B9 B1 C13 C12 138.0(3) . . . . ?
B5 B1 C13 C12 98.6(2) . . . . ?
B2 B1 C13 C12 36.5(2) . . . . ?
C12 B1 C13 B4 -31.8(3) . . . . ?
B9 B1 C13 B4 106.2(3) . . . . ?
B5 B1 C13 B4 66.8(3) . . . . ?
B2 B1 C13 B4 4.7(4) . . . . ?
C4 C12 C13 C14 -4.9(4) . . . . ?
B3 C12 C13 C14 144.0(3) . . . . ?
B2 C12 C13 C14 -148.8(3) . . . . ?
B1 C12 C13 C14 -109.4(3) . . . . ?
B4 C12 C13 C14 105.0(3) . . . . ?
C4 C12 C13 B8 -149.4(3) . . . . ?
B3 C12 C13 B8 -0.5(3) . . . . ?
B2 C12 C13 B8 66.7(3) . . . . ?
B1 C12 C13 B8 106.1(3) . . . . ?
B4 C12 C13 B8 -39.5(3) . . . . ?
C4 C12 C13 B9 143.4(3) . . . . ?
B3 C12 C13 B9 -67.7(3) . . . . ?
B2 C12 C13 B9 -0.5(3) . . . . ?
B1 C12 C13 B9 38.9(2) . . . . ?
B4 C12 C13 B9 -106.7(3) . . . . ?
C4 C12 C13 B1 104.5(3) . . . . ?
B3 C12 C13 B1 -106.6(2) . . . . ?
B2 C12 C13 B1 -39.4(2) . . . . ?
B4 C12 C13 B1 -145.6(3) . . . . ?
C4 C12 C13 B4 -109.9(3) . . . . ?
B3 C12 C13 B4 38.9(3) . . . . ?
B2 C12 C13 B4 106.2(3) . . . . ?
B1 C12 C13 B4 145.6(3) . . . . ?
C12 B4 C13 C14 -107.0(3) . . . . ?
B3 B4 C13 C14 -143.4(3) . . . . ?
B7 B4 C13 C14 153.6(3) . . . . ?
B8 B4 C13 C14 115.3(3) . . . . ?
C12 B4 C13 B8 137.8(3) . . . . ?
B3 B4 C13 B8 101.3(3) . . . . ?
B7 B4 C13 B8 38.3(3) . . . . ?
C12 B4 C13 B9 99.8(3) . . . . ?
B3 B4 C13 B9 63.4(3) . . . . ?
B7 B4 C13 B9 0.3(3) . . . . ?
B8 B4 C13 B9 -38.0(3) . . . . ?
C12 B4 C13 B1 31.8(2) . . . . ?
B3 B4 C13 B1 -4.7(4) . . . . ?
B7 B4 C13 B1 -67.7(3) . . . . ?
B8 B4 C13 B1 -106.0(3) . . . . ?
B3 B4 C13 C12 -36.4(2) . . . . ?
B7 B4 C13 C12 -99.4(2) . . . . ?
B8 B4 C13 C12 -137.8(3) . . . . ?
B8 C13 C14 C15 -79.5(4) . . . . ?
B9 C13 C14 C15 -2.0(5) . . . . ?
B1 C13 C14 C15 72.4(4) . . . . ?
C12 C13 C14 C15 140.8(3) . . . . ?
B4 C13 C14 C15 -151.8(3) . . . . ?
C13 C14 C15 C16 72.9(4) . . . . ?
C13 C14 C15 C17 -165.4(3) . . . . ?
Ir1 O1 C19 C20 -3.8(4) . . . . ?
Ir1 O1 C19 C18 175.31(18) . . . . ?
O1 C19 C20 C19 2.2(2) . . . 3_655 ?
C18 C19 C20 C19 -176.9(3) . . . 3_655 ?

_refine_diff_density_max         2.910
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.147

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 1440218'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H53 B20 Cl2 Ir N2 O2'
_chemical_formula_weight         1121.18

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   26.5068(5)
_cell_length_b                   13.0602(3)
_cell_length_c                   15.2624(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.8820(10)
_cell_angle_gamma                90
_cell_volume                     5106.37(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      34.69

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.760
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40992
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         34.777
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10784
_reflns_number_gt                9927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0300P)²+0.0499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10784
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.0000 0.32336(2) 0.2500 0.01087(2) Uani 1 2 d S T P . .
O1 O 0.03502(4) 0.44007(7) 0.18728(6) 0.01925(18) Uani 1 1 d . . . . .
N1 N -0.05954(4) 0.31395(7) 0.13603(7) 0.01320(17) Uani 1 1 d . . . . .
C1 C -0.00210(5) 0.19417(9) 0.09651(8) 0.01274(19) Uani 1 1 d . . . . .
C2 C 0.02943(4) 0.21787(9) 0.18379(7) 0.01151(18) Uani 1 1 d . . . . .
C3 C 0.07840(5) 0.17033(8) 0.21101(8) 0.01252(19) Uani 1 1 d . . . . .
H3 H 0.0993 0.1821 0.2691 0.012(4) Uiso 1 1 d R . . . .
C4 C 0.09671(4) 0.10566(9) 0.15310(8) 0.01244(19) Uani 1 1 d . . . . .
C5 C 0.06484(5) 0.08383(10) 0.06681(8) 0.0159(2) Uani 1 1 d . . . . .
H5 H 0.0766 0.0401 0.0282 0.015(4) Uiso 1 1 d R . . . .
C6 C 0.01540(5) 0.12758(10) 0.03919(8) 0.0159(2) Uani 1 1 d . . . . .
H6 H -0.0060 0.1124 -0.0178 0.025(5) Uiso 1 1 d R . . . .
C7 C -0.05304(5) 0.24520(9) 0.07254(8) 0.01301(19) Uani 1 1 d . . . . .
C8 C -0.09319(5) 0.22723(10) -0.00440(8) 0.0178(2) Uani 1 1 d . . . . .
H8 H -0.0887 0.1798 -0.0473 0.020(5) Uiso 1 1 d R . . . .
C9 C -0.13990(5) 0.27994(11) -0.01777(9) 0.0217(2) Uani 1 1 d . . . . .
H9 H -0.1668 0.2684 -0.0694 0.025(5) Uiso 1 1 d R . . . .
C10 C -0.14586(6) 0.35005(12) 0.04733(10) 0.0222(2) Uani 1 1 d . . . . .
H10 H -0.1768 0.3866 0.0398 0.029(5) Uiso 1 1 d R . . . .
C11 C -0.10520(5) 0.36499(10) 0.12302(9) 0.0179(2) Uani 1 1 d . . . . .
H11 H -0.1093 0.4117 0.1667 0.015(4) Uiso 1 1 d R . . . .
C12 C 0.15193(4) 0.06692(9) 0.18325(8) 0.01304(19) Uani 1 1 d . . . . .
C13 C 0.19716(5) 0.12867(9) 0.13891(8) 0.0153(2) Uani 1 1 d . . . . .
C14 C 0.17575(5) 0.20865(10) 0.06810(9) 0.0169(2) Uani 1 1 d . . . . .
C15 C 0.17603(6) 0.18947(11) -0.02178(10) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.1916 0.1304 -0.0364 0.019(4) Uiso 1 1 d R . . . .
C16 C 0.15296(6) 0.25851(12) -0.08929(10) 0.0279(3) Uani 1 1 d . . . . .
H16 H 0.1533 0.2453 -0.1490 0.031(5) Uiso 1 1 d R . . . .
C17 C 0.12950(7) 0.34671(13) -0.06860(12) 0.0305(3) Uani 1 1 d . . . . .
H17 H 0.1137 0.3922 -0.1143 0.027(5) Uiso 1 1 d R . . . .
C18 C 0.12987(7) 0.36684(12) 0.02057(11) 0.0291(3) Uani 1 1 d . . . . .
H18 H 0.1145 0.4264 0.0349 0.048(6) Uiso 1 1 d R . . . .
C19 C 0.15281(6) 0.29832(11) 0.08887(10) 0.0222(2) Uani 1 1 d . . . . .
H19 H 0.1530 0.3124 0.1487 0.031(6) Uiso 1 1 d R . . . .
C20 C 0.05458(9) 0.60294(14) 0.14021(15) 0.0443(5) Uani 1 1 d . . . . .
H20A H 0.0918 0.5862 0.1541 0.066 Uiso 1 1 calc R U . . .
H20B H 0.0503 0.6749 0.1552 0.066 Uiso 1 1 calc R U . . .
H20C H 0.0387 0.5917 0.0755 0.066 Uiso 1 1 calc R U . . .
C21 C 0.02821(6) 0.53526(11) 0.19546(10) 0.0241(3) Uani 1 1 d . . . . .
C22 C 0.0000 0.58284(17) 0.2500 0.0302(5) Uani 1 2 d S T P . .
H22 H 0.0000 0.6556 0.2500 0.036 Uiso 1 2 calc R U P . .
B1 B 0.17878(6) 0.00407(11) 0.10664(10) 0.0162(2) Uani 1 1 d . . . . .
H1 H 0.1563 -0.0168 0.0379 0.023(4) Uiso 1 1 d R . . . .
B2 B 0.24493(6) 0.04433(12) 0.12979(11) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.2658 0.0485 0.0762 0.031(5) Uiso 1 1 d R . . . .
B3 B 0.25600(6) 0.13510(12) 0.21908(11) 0.0204(3) Uani 1 1 d . . . . .
H3A H 0.2841 0.1981 0.2238 0.031(5) Uiso 1 1 d R . . . .
B4 B 0.19658(6) 0.15115(11) 0.24996(10) 0.0165(2) Uani 1 1 d . . . . .
H4 H 0.1856 0.2254 0.2737 0.021(4) Uiso 1 1 d R . . . .
B5 B 0.16894(6) -0.05877(11) 0.20408(10) 0.0161(2) Uani 1 1 d . . . . .
H5A H 0.1406 -0.1215 0.1991 0.024(4) Uiso 1 1 d R . . . .
B6 B 0.22841(6) -0.07481(12) 0.17191(11) 0.0197(3) Uani 1 1 d . . . . .
H6A H 0.2389 -0.1482 0.1460 0.021(4) Uiso 1 1 d R . . . .
B7 B 0.27640(6) 0.00630(12) 0.24231(12) 0.0217(3) Uani 1 1 d . . . . .
H7 H 0.3179 -0.0150 0.2623 0.023(4) Uiso 1 1 d R . . . .
B8 B 0.24593(6) 0.07324(12) 0.31678(11) 0.0202(3) Uani 1 1 d . . . . .
H8A H 0.2677 0.0960 0.3855 0.028(5) Uiso 1 1 d R . . . .
B9 B 0.17975(5) 0.03279(11) 0.29311(9) 0.0163(2) Uani 1 1 d . . . . .
H9A H 0.1583 0.0300 0.3459 0.030(5) Uiso 1 1 d R . . . .
B10 B 0.22940(6) -0.05686(12) 0.28858(11) 0.0202(3) Uani 1 1 d . . . . .
H10A H 0.2406 -0.1187 0.3387 0.027(5) Uiso 1 1 d R . . . .
Cl1 Cl 0.04994(2) 0.11265(4) 0.81793(3) 0.03796(9) Uani 1 1 d . . . . .
C23 C 0.0000 0.03734(17) 0.7500 0.0309(4) Uani 1 2 d S T P . .
H23 H 0.0147 -0.0064 0.7114 0.048(6) 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 C2 1.9832(11) . ?
Ir1 C2 1.9832(11) 2 ?
Ir1 N1 2.0302(11) 2 ?
Ir1 N1 2.0302(11) . ?
Ir1 O1 2.1349(9) . ?
Ir1 O1 2.1349(9) 2 ?
O1 C21 1.2670(17) . ?
N1 C11 1.3509(16) . ?
N1 C7 1.3639(15) . ?
C1 C6 1.3948(16) . ?
C1 C2 1.4132(17) . ?
C1 C7 1.4654(17) . ?
C2 C3 1.4020(17) . ?
C3 C4 1.3966(15) . ?
C4 C5 1.3993(17) . ?
C4 C12 1.5046(16) . ?
C5 C6 1.3922(17) . ?
C7 C8 1.3873(17) . ?
C8 C9 1.3851(18) . ?
C9 C10 1.390(2) . ?
C10 C11 1.376(2) . ?
C12 B9 1.7085(18) . ?
C12 B5 1.7104(18) . ?
C12 C13 1.7213(16) . ?
C12 B1 1.7248(17) . ?
C12 B4 1.7404(19) . ?
C13 C14 1.5054(18) . ?
C13 B2 1.7107(19) . ?
C13 B3 1.719(2) . ?
C13 B4 1.7240(19) . ?
C13 B1 1.7335(18) . ?
C14 C19 1.3931(19) . ?
C14 C15 1.3964(19) . ?
C15 C16 1.387(2) . ?
C16 C17 1.384(3) . ?
C17 C18 1.384(2) . ?
C18 C19 1.390(2) . ?
C20 C21 1.511(2) . ?
C21 C22 1.3992(17) . ?
C22 C21 1.3993(17) 2 ?
B1 B6 1.764(2) . ?
B1 B5 1.7754(19) . ?
B1 B2 1.777(2) . ?
B2 B3 1.773(2) . ?
B2 B7 1.776(2) . ?
B2 B6 1.781(2) . ?
B3 B4 1.769(2) . ?
B3 B7 1.775(2) . ?
B3 B8 1.775(2) . ?
B4 B8 1.761(2) . ?
B4 B9 1.781(2) . ?
B5 B9 1.777(2) . ?
B5 B6 1.7794(19) . ?
B5 B10 1.781(2) . ?
B6 B7 1.787(2) . ?
B6 B10 1.789(2) . ?
B7 B8 1.783(2) . ?
B7 B10 1.784(2) . ?
B8 B9 1.778(2) . ?
B8 B10 1.780(2) . ?
B9 B10 1.776(2) . ?
Cl1 C23 1.7578(13) . ?
C23 Cl1 1.7577(13) 2_556 ?

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
C2 Ir1 C2 91.99(6) . 2 ?
C2 Ir1 N1 94.22(4) . 2 ?
C2 Ir1 N1 80.93(4) 2 2 ?
C2 Ir1 N1 80.93(4) . . ?
C2 Ir1 N1 94.22(4) 2 . ?
N1 Ir1 N1 173.06(5) 2 . ?
C2 Ir1 O1 89.67(4) . . ?
C2 Ir1 O1 176.15(4) 2 . ?
N1 Ir1 O1 95.49(4) 2 . ?
N1 Ir1 O1 89.48(4) . . ?
C2 Ir1 O1 176.15(4) . 2 ?
C2 Ir1 O1 89.67(4) 2 2 ?
N1 Ir1 O1 89.48(4) 2 2 ?
N1 Ir1 O1 95.48(4) . 2 ?
O1 Ir1 O1 88.88(5) . 2 ?
C21 O1 Ir1 124.55(8) . . ?
C11 N1 C7 119.49(11) . . ?
C11 N1 Ir1 124.47(9) . . ?
C7 N1 Ir1 115.87(8) . . ?
C6 C1 C2 121.08(11) . . ?
C6 C1 C7 124.10(11) . . ?
C2 C1 C7 114.82(10) . . ?
C3 C2 C1 117.44(10) . . ?
C3 C2 Ir1 127.74(9) . . ?
C1 C2 Ir1 114.68(8) . . ?
C4 C3 C2 121.74(11) . . ?
C3 C4 C5 119.66(11) . . ?
C3 C4 C12 118.61(10) . . ?
C5 C4 C12 121.60(10) . . ?
C6 C5 C4 119.68(10) . . ?
C5 C6 C1 120.33(11) . . ?
N1 C7 C8 120.22(11) . . ?
N1 C7 C1 113.48(10) . . ?
C8 C7 C1 126.27(11) . . ?
C9 C8 C7 120.19(12) . . ?
C8 C9 C10 118.92(13) . . ?
C11 C10 C9 119.02(13) . . ?
N1 C11 C10 122.15(12) . . ?
C4 C12 B9 121.92(9) . . ?
C4 C12 B5 124.68(10) . . ?
B9 C12 B5 62.65(8) . . ?
C4 C12 C13 116.32(9) . . ?
B9 C12 C13 109.84(9) . . ?
B5 C12 C13 110.22(9) . . ?
C4 C12 B1 119.41(10) . . ?
B9 C12 B1 113.08(10) . . ?
B5 C12 B1 62.24(8) . . ?
C13 C12 B1 60.40(7) . . ?
C4 C12 B4 115.36(10) . . ?
B9 C12 B4 62.19(8) . . ?
B5 C12 B4 113.00(10) . . ?
C13 C12 B4 59.74(7) . . ?
B1 C12 B4 111.12(9) . . ?
C14 C13 B2 122.61(10) . . ?
C14 C13 B3 125.65(10) . . ?
B2 C13 B3 62.24(9) . . ?
C14 C13 C12 115.79(10) . . ?
B2 C13 C12 109.58(9) . . ?
B3 C13 C12 109.83(9) . . ?
C14 C13 B4 119.39(10) . . ?
B2 C13 B4 112.54(10) . . ?
B3 C13 B4 61.81(8) . . ?
C12 C13 B4 60.68(7) . . ?
C14 C13 B1 114.88(11) . . ?
B2 C13 B1 62.12(8) . . ?
B3 C13 B1 112.67(10) . . ?
C12 C13 B1 59.90(7) . . ?
B4 C13 B1 111.49(9) . . ?
C19 C14 C15 119.15(13) . . ?
C19 C14 C13 121.74(12) . . ?
C15 C14 C13 118.99(12) . . ?
C16 C15 C14 120.03(14) . . ?
C17 C16 C15 120.65(14) . . ?
C16 C17 C18 119.51(15) . . ?
C17 C18 C19 120.44(15) . . ?
C18 C19 C14 120.20(14) . . ?
O1 C21 C22 127.28(14) . . ?
O1 C21 C20 114.90(13) . . ?
C22 C21 C20 117.82(15) . . ?
C21 C22 C21 127.3(2) . 2 ?
C12 B1 C13 59.70(7) . . ?
C12 B1 B6 105.83(10) . . ?
C13 B1 B6 105.86(10) . . ?
C12 B1 B5 58.48(7) . . ?
C13 B1 B5 106.68(9) . . ?
B6 B1 B5 60.37(8) . . ?
C12 B1 B2 106.40(10) . . ?
C13 B1 B2 58.31(8) . . ?
B6 B1 B2 60.38(9) . . ?
B5 B1 B2 108.65(11) . . ?
C13 B2 B3 59.12(8) . . ?
C13 B2 B7 105.96(10) . . ?
B3 B2 B7 60.00(9) . . ?
C13 B2 B1 59.57(7) . . ?
B3 B2 B1 108.11(9) . . ?
B7 B2 B1 107.70(10) . . ?
C13 B2 B6 106.11(9) . . ?
B3 B2 B6 108.32(11) . . ?
B7 B2 B6 60.31(9) . . ?
B1 B2 B6 59.45(8) . . ?
C13 B3 B4 59.22(8) . . ?
C13 B3 B2 58.64(8) . . ?
B4 B3 B2 107.52(10) . . ?
C13 B3 B7 105.66(10) . . ?
B4 B3 B7 107.79(10) . . ?
B2 B3 B7 60.10(9) . . ?
C13 B3 B8 105.71(10) . . ?
B4 B3 B8 59.59(8) . . ?
B2 B3 B8 108.08(11) . . ?
B7 B3 B8 60.31(9) . . ?
C13 B4 C12 59.58(7) . . ?
C13 B4 B8 106.15(10) . . ?
C12 B4 B8 105.43(10) . . ?
C13 B4 B3 58.97(8) . . ?
C12 B4 B3 106.71(10) . . ?
B8 B4 B3 60.40(9) . . ?
C13 B4 B9 106.38(10) . . ?
C12 B4 B9 58.03(7) . . ?
B8 B4 B9 60.25(8) . . ?
B3 B4 B9 108.69(11) . . ?
C12 B5 B1 59.28(7) . . ?
C12 B5 B9 58.63(8) . . ?
B1 B5 B9 107.45(10) . . ?
C12 B5 B6 105.77(9) . . ?
B1 B5 B6 59.50(8) . . ?
B9 B5 B6 108.05(10) . . ?
C12 B5 B10 105.46(10) . . ?
B1 B5 B10 107.57(10) . . ?
B9 B5 B10 59.89(8) . . ?
B6 B5 B10 60.35(8) . . ?
B1 B6 B5 60.14(8) . . ?
B1 B6 B2 60.18(8) . . ?
B5 B6 B2 108.31(10) . . ?
B1 B6 B7 107.82(10) . . ?
B5 B6 B7 107.97(10) . . ?
B2 B6 B7 59.73(9) . . ?
B1 B6 B10 107.69(10) . . ?
B5 B6 B10 59.86(8) . . ?
B2 B6 B10 107.62(11) . . ?
B7 B6 B10 59.85(9) . . ?
B3 B7 B2 59.90(9) . . ?
B3 B7 B8 59.87(9) . . ?
B2 B7 B8 107.58(10) . . ?
B3 B7 B10 108.03(10) . . ?
B2 B7 B10 108.04(11) . . ?
B8 B7 B10 59.86(8) . . ?
B3 B7 B6 107.97(11) . . ?
B2 B7 B6 59.96(9) . . ?
B8 B7 B6 107.75(10) . . ?
B10 B7 B6 60.15(9) . . ?
B4 B8 B3 60.01(8) . . ?
B4 B8 B9 60.44(8) . . ?
B3 B8 B9 108.54(11) . . ?
B4 B8 B10 108.15(11) . . ?
B3 B8 B10 108.18(11) . . ?
B9 B8 B10 59.90(8) . . ?
B4 B8 B7 107.74(11) . . ?
B3 B8 B7 59.82(9) . . ?
B9 B8 B7 108.03(11) . . ?
B10 B8 B7 60.09(9) . . ?
C12 B9 B10 105.73(9) . . ?
C12 B9 B5 58.73(7) . . ?
B10 B9 B5 60.14(8) . . ?
C12 B9 B8 106.06(9) . . ?
B10 B9 B8 60.10(8) . . ?
B5 B9 B8 108.19(10) . . ?
C12 B9 B4 59.78(8) . . ?
B10 B9 B4 107.41(10) . . ?
B5 B9 B4 107.92(9) . . ?
B8 B9 B4 59.31(8) . . ?
B9 B10 B8 60.00(8) . . ?
B9 B10 B5 59.96(8) . . ?
B8 B10 B5 107.96(10) . . ?
B9 B10 B7 108.08(10) . . ?
B8 B10 B7 60.05(9) . . ?
B5 B10 B7 108.05(11) . . ?
B9 B10 B6 107.66(10) . . ?
B8 B10 B6 107.79(11) . . ?
B5 B10 B6 59.79(8) . . ?
B7 B10 B6 60.00(9) . . ?
Cl1 C23 Cl1 111.95(12) 2_556 . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_3f
_database_code_depnum_ccdc_archive 'CCDC 1440219'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H63 B20 F6 Ir N2 O2'
_chemical_formula_weight         1258.43

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.744(5)
_cell_length_b                   14.295(5)
_cell_length_c                   16.525(6)
_cell_angle_alpha                99.553(18)
_cell_angle_beta                 108.392(16)
_cell_angle_gamma                95.195(18)
_cell_volume                     3002.4(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8458
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.74

_exptl_crystal_description       blocky
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7713
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30634
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10433
_reflns_number_gt                7953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0864P)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         10433
_refine_ls_number_parameters     742
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.51078(2) 0.98844(2) 0.745726(17) 0.03731(12) Uani 1 1 d . . .
O1 O 0.4741(4) 1.1217(3) 0.8000(3) 0.0401(12) Uani 1 1 d . . .
O2 O 0.3506(4) 0.9520(4) 0.6617(3) 0.0470(13) Uani 1 1 d . . .
N1 N 0.4870(4) 0.9315(4) 0.8456(4) 0.0353(14) Uani 1 1 d . . .
N2 N 0.5548(4) 1.0404(4) 0.6531(4) 0.0378(14) Uani 1 1 d . . .
C1 C 0.6663(6) 0.9911(5) 0.9102(5) 0.0408(18) Uani 1 1 d . . .
C2 C 0.6534(5) 1.0187(5) 0.8297(5) 0.0379(17) Uani 1 1 d . . .
C3 C 0.7395(6) 1.0694(5) 0.8213(5) 0.0435(18) Uani 1 1 d . . .
H3 H 0.7330 1.0883 0.7676 0.052 Uiso 1 1 calc R . .
C4 C 0.8348(6) 1.0937(5) 0.8880(5) 0.0450(19) Uani 1 1 d . . .
C5 C 0.8465(6) 1.0636(6) 0.9642(5) 0.055(2) Uani 1 1 d . . .
H5 H 0.9119 1.0783 1.0096 0.067 Uiso 1 1 calc R . .
C6 C 0.7629(6) 1.0116(6) 0.9755(5) 0.053(2) Uani 1 1 d . . .
H6 H 0.7719 0.9898 1.0283 0.063 Uiso 1 1 calc R . .
C7 C 0.5722(6) 0.9388(5) 0.9166(5) 0.0381(17) Uani 1 1 d . . .
C8 C 0.5646(6) 0.9005(5) 0.9857(5) 0.0427(18) Uani 1 1 d . . .
H8 H 0.6246 0.9049 1.0353 0.051 Uiso 1 1 calc R . .
C9 C 0.4704(7) 0.8559(5) 0.9838(5) 0.049(2) Uani 1 1 d . . .
H9 H 0.4649 0.8297 1.0317 0.058 Uiso 1 1 calc R . .
C10 C 0.3838(7) 0.8498(5) 0.9105(5) 0.052(2) Uani 1 1 d . . .
H10 H 0.3178 0.8203 0.9078 0.062 Uiso 1 1 calc R . .
C11 C 0.3949(6) 0.8870(5) 0.8422(5) 0.0431(18) Uani 1 1 d . . .
H11 H 0.3362 0.8813 0.7913 0.052 Uiso 1 1 calc R . .
C12 C 0.9207(6) 1.1512(6) 0.8713(5) 0.053(2) Uani 1 1 d . . .
C13 C 0.9484(6) 1.2722(6) 0.9115(6) 0.059(2) Uani 1 1 d . . .
C14 C 0.8831(7) 1.3159(6) 0.9615(6) 0.057(2) Uani 1 1 d . . .
C15 C 0.9349(9) 1.3674(7) 1.0509(7) 0.090(3) Uani 1 1 d . . .
H15 H 1.0082 1.3752 1.0767 0.108 Uiso 1 1 calc R . .
C16 C 0.8718(12) 1.4061(7) 1.0992(7) 0.094(4) Uani 1 1 d . . .
H16 H 0.9036 1.4393 1.1581 0.113 Uiso 1 1 calc R . .
C17 C 0.7661(11) 1.3955(7) 1.0609(8) 0.083(3) Uani 1 1 d . . .
C18 C 0.7219(9) 1.3456(7) 0.9794(7) 0.078(3) Uani 1 1 d . . .
H18 H 0.6485 1.3362 0.9539 0.093 Uiso 1 1 calc R . .
C19 C 0.7804(7) 1.3069(7) 0.9306(6) 0.063(2) Uani 1 1 d . . .
H19 H 0.7451 1.2725 0.8726 0.076 Uiso 1 1 calc R . .
C20 C 0.7068(13) 1.4433(9) 1.1178(13) 0.122(6) Uani 1 1 d . . .
C21 C 0.5504(6) 0.8704(5) 0.6917(4) 0.0381(17) Uani 1 1 d . . .
C22 C 0.5484(6) 0.7802(5) 0.7123(5) 0.0413(18) Uani 1 1 d . . .
H22 H 0.5254 0.7702 0.7592 0.050 Uiso 1 1 calc R . .
C23 C 0.5788(6) 0.7038(5) 0.6668(5) 0.047(2) Uani 1 1 d . . .
C24 C 0.6137(6) 0.7160(6) 0.5990(5) 0.051(2) Uani 1 1 d . . .
H24 H 0.6348 0.6639 0.5684 0.061 Uiso 1 1 calc R . .
C25 C 0.6175(6) 0.8052(5) 0.5761(5) 0.0475(19) Uani 1 1 d . . .
H25 H 0.6400 0.8138 0.5286 0.057 Uiso 1 1 calc R . .
C26 C 0.5890(6) 0.8805(5) 0.6217(4) 0.0387(17) Uani 1 1 d . . .
C27 C 0.5942(6) 0.9765(5) 0.6043(4) 0.0395(17) Uani 1 1 d . . .
C28 C 0.6360(6) 1.0088(6) 0.5441(5) 0.0480(19) Uani 1 1 d . . .
H28 H 0.6616 0.9648 0.5090 0.058 Uiso 1 1 calc R . .
C29 C 0.6403(6) 1.1022(6) 0.5356(5) 0.051(2) Uani 1 1 d . . .
H29 H 0.6690 1.1238 0.4955 0.061 Uiso 1 1 calc R . .
C30 C 0.6017(6) 1.1650(6) 0.5871(5) 0.049(2) Uani 1 1 d . . .
H30 H 0.6054 1.2309 0.5837 0.059 Uiso 1 1 calc R . .
C31 C 0.5584(6) 1.1317(5) 0.6424(5) 0.0428(18) Uani 1 1 d . . .
H31 H 0.5294 1.1750 0.6751 0.051 Uiso 1 1 calc R . .
C32 C 0.5763(6) 0.6087(5) 0.6950(5) 0.0467(19) Uani 1 1 d . . .
C33 C 0.6910(6) 0.5696(5) 0.7400(5) 0.049(2) Uani 1 1 d . . .
C34 C 0.7883(6) 0.6306(6) 0.7447(5) 0.051(2) Uani 1 1 d . . .
C35 C 0.8548(7) 0.5918(7) 0.7050(6) 0.065(2) Uani 1 1 d . . .
H35 H 0.8391 0.5262 0.6762 0.078 Uiso 1 1 calc R . .
C36 C 0.9436(8) 0.6470(8) 0.7066(6) 0.081(3) Uani 1 1 d . . .
H36 H 0.9892 0.6189 0.6803 0.097 Uiso 1 1 calc R . .
C37 C 0.9660(7) 0.7433(8) 0.7465(6) 0.072(3) Uani 1 1 d . . .
C38 C 0.9003(7) 0.7829(7) 0.7858(6) 0.065(2) Uani 1 1 d . . .
H38 H 0.9155 0.8488 0.8135 0.078 Uiso 1 1 calc R . .
C39 C 0.8113(7) 0.7266(6) 0.7853(5) 0.059(2) Uani 1 1 d . . .
H39 H 0.7666 0.7543 0.8129 0.070 Uiso 1 1 calc R . .
C40 C 1.0592(11) 0.8036(11) 0.7481(9) 0.100(4) Uani 1 1 d . . .
C41 C 0.3801(7) 1.2484(5) 0.8239(6) 0.059(2) Uani 1 1 d . . .
H41A H 0.3658 1.2393 0.8768 0.088 Uiso 1 1 calc R . .
H41B H 0.3243 1.2774 0.7882 0.088 Uiso 1 1 calc R . .
H41C H 0.4462 1.2909 0.8401 0.088 Uiso 1 1 calc R . .
C42 C 0.3861(7) 1.1514(6) 0.7721(5) 0.048(2) Uani 1 1 d . . .
C43 C 0.3002(6) 1.1030(6) 0.7043(5) 0.055(2) Uani 1 1 d . . .
H43 H 0.2433 1.1373 0.6890 0.066 Uiso 1 1 calc R . .
C44 C 0.2851(6) 1.0107(6) 0.6551(5) 0.050(2) Uani 1 1 d . . .
C45 C 0.1793(6) 0.9698(7) 0.5881(6) 0.067(3) Uani 1 1 d . . .
H45A H 0.1256 0.9975 0.6073 0.100 Uiso 1 1 calc R . .
H45B H 0.1677 0.8999 0.5817 0.100 Uiso 1 1 calc R . .
H45C H 0.1762 0.9857 0.5319 0.100 Uiso 1 1 calc R . .
C51 C 0.7712(17) 0.3298(16) 0.4759(15) 0.207(9) Uani 1 1 d U . .
H51A H 0.8302 0.3121 0.5189 0.310 Uiso 1 1 calc R . .
H51B H 0.7376 0.2743 0.4282 0.310 Uiso 1 1 calc R . .
H51C H 0.7212 0.3503 0.5038 0.310 Uiso 1 1 calc R . .
C52 C 0.808(2) 0.408(3) 0.441(2) 0.322(16) Uani 1 1 d U . .
H52A H 0.7568 0.3924 0.3815 0.387 Uiso 1 1 calc R . .
H52B H 0.8712 0.3860 0.4347 0.387 Uiso 1 1 calc R . .
C53 C 0.8413(19) 0.531(2) 0.4505(16) 0.256(11) Uani 1 1 d DU . .
H53A H 0.7754 0.5520 0.4529 0.308 Uiso 1 1 calc R . .
H53B H 0.8877 0.5471 0.5120 0.308 Uiso 1 1 calc R . .
C54 C 0.8822(18) 0.6137(16) 0.4195(15) 0.226(10) Uani 1 1 d DU . .
H54A H 0.8566 0.6023 0.3551 0.271 Uiso 1 1 calc R . .
H54B H 0.9590 0.6245 0.4407 0.271 Uiso 1 1 calc R . .
C55 C 0.8408(19) 0.698(2) 0.4580(18) 0.279(12) Uani 1 1 d DU . .
H55A H 0.7693 0.7003 0.4199 0.335 Uiso 1 1 calc R . .
H55B H 0.8385 0.6918 0.5161 0.335 Uiso 1 1 calc R . .
C56 C 0.908(4) 0.7877(18) 0.466(3) 0.56(3) Uani 1 1 d DU . .
H56A H 0.9594 0.7736 0.4375 0.842 Uiso 1 1 calc R . .
H56B H 0.9442 0.8164 0.5278 0.842 Uiso 1 1 calc R . .
H56C H 0.8661 0.8328 0.4381 0.842 Uiso 1 1 calc R . .
F1 F 1.1208(7) 0.7617(7) 0.7175(9) 0.212(7) Uani 1 1 d . . .
F2 F 1.0364(8) 0.8693(11) 0.7009(9) 0.232(7) Uani 1 1 d . . .
F3 F 1.1119(6) 0.8593(6) 0.8196(5) 0.141(3) Uani 1 1 d . . .
F4 F 0.6165(9) 1.3840(6) 1.0955(7) 0.190(5) Uani 1 1 d . . .
F5 F 0.7551(11) 1.4621(11) 1.1950(6) 0.254(9) Uani 1 1 d . . .
F6 F 0.6704(7) 1.5158(6) 1.0864(6) 0.141(3) Uani 1 1 d . . .
B1 B 0.8880(9) 1.2279(9) 0.8010(8) 0.070(3) Uani 1 1 d . . .
H1 H 0.8055 1.2339 0.7653 0.083 Uiso 1 1 calc R . .
B2 B 0.9855(9) 1.3305(9) 0.8391(9) 0.084(4) Uani 1 1 d . . .
H2 H 0.9686 1.4037 0.8289 0.101 Uiso 1 1 calc R . .
B3 B 1.0768(8) 1.3105(9) 0.9345(10) 0.090(4) Uani 1 1 d . . .
H3A H 1.1223 1.3724 0.9885 0.108 Uiso 1 1 calc R . .
B4 B 1.0327(8) 1.1993(7) 0.9574(9) 0.076(4) Uani 1 1 d . . .
H4 H 1.0471 1.1866 1.0250 0.091 Uiso 1 1 calc R . .
B5 B 1.0303(9) 1.1073(9) 0.8688(10) 0.086(4) Uani 1 1 d . . .
H5A H 1.0446 1.0333 0.8782 0.103 Uiso 1 1 calc R . .
B6 B 0.9415(10) 1.1254(9) 0.7741(9) 0.080(4) Uani 1 1 d . . .
H6A H 0.8960 1.0636 0.7201 0.096 Uiso 1 1 calc R . .
B7 B 0.9848(11) 1.2374(11) 0.7540(11) 0.097(5) Uani 1 1 d . . .
H7 H 0.9683 1.2497 0.6861 0.117 Uiso 1 1 calc R . .
B8 B 1.1026(11) 1.2889(11) 0.8371(13) 0.120(6) Uani 1 1 d . . .
H8A H 1.1649 1.3350 0.8251 0.143 Uiso 1 1 calc R . .
B9 B 1.1313(9) 1.2099(10) 0.9092(11) 0.101(5) Uani 1 1 d . . .
H9A H 1.2135 1.2042 0.9460 0.121 Uiso 1 1 calc R . .
B10 B 1.0738(12) 1.1631(12) 0.7971(12) 0.118(6) Uani 1 1 d . . .
H10A H 1.1180 1.1257 0.7583 0.142 Uiso 1 1 calc R . .
B11 B 0.6231(7) 0.6109(7) 0.8072(6) 0.048(2) Uani 1 1 d . . .
H11A H 0.6511 0.6783 0.8587 0.058 Uiso 1 1 calc R . .
B12 B 0.4902(8) 0.5760(7) 0.7442(7) 0.058(3) Uani 1 1 d . . .
H12 H 0.4302 0.6204 0.7540 0.070 Uiso 1 1 calc R . .
B13 B 0.4814(8) 0.5137(7) 0.6412(7) 0.061(3) Uani 1 1 d . . .
H13 H 0.4142 0.5161 0.5822 0.073 Uiso 1 1 calc R . .
B14 B 0.6086(8) 0.5123(7) 0.6360(6) 0.054(3) Uani 1 1 d . . .
H14 H 0.6274 0.5149 0.5751 0.065 Uiso 1 1 calc R . .
B15 B 0.5553(8) 0.5094(7) 0.8225(8) 0.058(3) Uani 1 1 d . . .
H15B H 0.5377 0.5082 0.8841 0.070 Uiso 1 1 calc R . .
B16 B 0.4649(9) 0.4478(7) 0.7175(7) 0.064(3) Uani 1 1 d . . .
H16B H 0.3884 0.4064 0.7103 0.077 Uiso 1 1 calc R . .
B17 B 0.5400(8) 0.4101(7) 0.6514(7) 0.064(3) Uani 1 1 d . . .
H17 H 0.5120 0.3430 0.5995 0.077 Uiso 1 1 calc R . .
B18 B 0.6722(8) 0.4454(7) 0.7129(7) 0.056(3) Uani 1 1 d . . .
H18A H 0.7328 0.4023 0.7022 0.068 Uiso 1 1 calc R . .
B19 B 0.6835(8) 0.5078(6) 0.8188(6) 0.052(2) Uani 1 1 d . . .
H19A H 0.7511 0.5063 0.8778 0.063 Uiso 1 1 calc R . .
B20 B 0.5865(8) 0.4063(7) 0.7620(7) 0.066(3) Uani 1 1 d . . .
H20 H 0.5898 0.3363 0.7841 0.080 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 C2 1.972(7) . ?
Ir1 C21 1.978(7) . ?
Ir1 N2 2.035(6) . ?
Ir1 N1 2.057(6) . ?
Ir1 O1 2.139(5) . ?
Ir1 O2 2.161(5) . ?
O1 C42 1.289(9) . ?
O2 C44 1.276(9) . ?
N1 C11 1.344(9) . ?
N1 C7 1.353(9) . ?
N2 C31 1.344(9) . ?
N2 C27 1.378(9) . ?
C1 C6 1.391(10) . ?
C1 C2 1.412(10) . ?
C1 C7 1.477(10) . ?
C2 C3 1.388(10) . ?
C3 C4 1.390(10) . ?
C4 C5 1.364(11) . ?
C4 C12 1.500(10) . ?
C5 C6 1.391(11) . ?
C7 C8 1.374(9) . ?
C8 C9 1.379(10) . ?
C9 C10 1.389(11) . ?
C10 C11 1.369(11) . ?
C12 B5 1.693(14) . ?
C12 B6 1.706(14) . ?
C12 C13 1.709(11) . ?
C12 B1 1.714(15) . ?
C12 B4 1.723(13) . ?
C13 C14 1.508(12) . ?
C13 B3 1.700(13) . ?
C13 B4 1.712(14) . ?
C13 B1 1.730(15) . ?
C13 B2 1.739(14) . ?
C14 C19 1.327(12) . ?
C14 C15 1.453(12) . ?
C15 C16 1.440(16) . ?
C16 C17 1.372(16) . ?
C17 C18 1.333(14) . ?
C17 C20 1.546(18) . ?
C18 C19 1.394(13) . ?
C20 F5 1.207(19) . ?
C20 F6 1.304(15) . ?
C20 F4 1.346(15) . ?
C21 C22 1.387(10) . ?
C21 C26 1.439(9) . ?
C22 C23 1.393(10) . ?
C23 C24 1.380(11) . ?
C23 C32 1.509(10) . ?
C24 C25 1.390(10) . ?
C25 C26 1.369(10) . ?
C26 C27 1.448(10) . ?
C27 C28 1.414(10) . ?
C28 C29 1.363(11) . ?
C29 C30 1.389(11) . ?
C30 C31 1.362(10) . ?
C32 B13 1.698(12) . ?
C32 C33 1.706(11) . ?
C32 B12 1.706(13) . ?
C32 B14 1.727(12) . ?
C32 B11 1.754(11) . ?
C33 C34 1.502(11) . ?
C33 B19 1.714(12) . ?
C33 B11 1.729(12) . ?
C33 B18 1.732(11) . ?
C33 B14 1.745(11) . ?
C34 C39 1.385(11) . ?
C34 C35 1.387(11) . ?
C35 C36 1.382(12) . ?
C36 C37 1.386(14) . ?
C37 C38 1.379(12) . ?
C37 C40 1.467(15) . ?
C38 C39 1.398(11) . ?
C40 F1 1.263(15) . ?
C40 F3 1.265(13) . ?
C40 F2 1.315(17) . ?
C41 C42 1.529(11) . ?
C42 C43 1.374(11) . ?
C43 C44 1.391(11) . ?
C44 C45 1.516(11) . ?
C51 C52 1.46(3) . ?
C52 C53 1.74(3) . ?
C53 C54 1.496(17) . ?
C54 C55 1.514(17) . ?
C55 C56 1.469(19) . ?
B1 B7 1.744(16) . ?
B1 B6 1.751(17) . ?
B1 B2 1.774(16) . ?
B2 B3 1.763(19) . ?
B2 B7 1.765(19) . ?
B2 B8 1.774(19) . ?
B3 B9 1.731(19) . ?
B3 B8 1.74(2) . ?
B3 B4 1.792(17) . ?
B4 B9 1.784(19) . ?
B4 B5 1.788(17) . ?
B5 B6 1.73(2) . ?
B5 B10 1.75(2) . ?
B5 B9 1.801(17) . ?
B6 B10 1.750(18) . ?
B6 B7 1.775(19) . ?
B7 B10 1.75(2) . ?
B7 B8 1.76(2) . ?
B8 B9 1.75(2) . ?
B8 B10 1.77(2) . ?
B9 B10 1.75(2) . ?
B11 B15 1.750(13) . ?
B11 B19 1.765(13) . ?
B11 B12 1.770(14) . ?
B12 B13 1.747(15) . ?
B12 B16 1.787(14) . ?
B12 B15 1.792(14) . ?
B13 B16 1.750(16) . ?
B13 B17 1.756(14) . ?
B13 B14 1.778(15) . ?
B14 B17 1.765(15) . ?
B14 B18 1.774(14) . ?
B15 B19 1.785(15) . ?
B15 B20 1.804(15) . ?
B15 B16 1.807(15) . ?
B16 B17 1.779(17) . ?
B16 B20 1.799(15) . ?
B17 B20 1.748(16) . ?
B17 B18 1.757(14) . ?
B18 B20 1.730(16) . ?
B18 B19 1.780(14) . ?
B19 B20 1.780(13) . ?

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
C2 Ir1 C21 87.9(3) . . ?
C2 Ir1 N2 92.2(3) . . ?
C21 Ir1 N2 81.2(3) . . ?
C2 Ir1 N1 80.8(3) . . ?
C21 Ir1 N1 94.5(2) . . ?
N2 Ir1 N1 172.0(2) . . ?
C2 Ir1 O1 91.0(2) . . ?
C21 Ir1 O1 176.0(2) . . ?
N2 Ir1 O1 94.9(2) . . ?
N1 Ir1 O1 89.13(19) . . ?
C2 Ir1 O2 175.5(2) . . ?
C21 Ir1 O2 93.2(3) . . ?
N2 Ir1 O2 92.3(2) . . ?
N1 Ir1 O2 94.7(2) . . ?
O1 Ir1 O2 88.1(2) . . ?
C42 O1 Ir1 125.1(5) . . ?
C44 O2 Ir1 123.8(5) . . ?
C11 N1 C7 120.4(6) . . ?
C11 N1 Ir1 124.0(5) . . ?
C7 N1 Ir1 115.5(5) . . ?
C31 N2 C27 118.8(6) . . ?
C31 N2 Ir1 125.9(5) . . ?
C27 N2 Ir1 114.9(5) . . ?
C6 C1 C2 120.2(7) . . ?
C6 C1 C7 124.8(7) . . ?
C2 C1 C7 115.0(7) . . ?
C3 C2 C1 116.9(7) . . ?
C3 C2 Ir1 127.8(6) . . ?
C1 C2 Ir1 115.1(5) . . ?
C2 C3 C4 122.8(7) . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 C12 123.3(7) . . ?
C3 C4 C12 117.5(7) . . ?
C4 C5 C6 120.1(8) . . ?
C1 C6 C5 120.5(8) . . ?
N1 C7 C8 119.8(7) . . ?
N1 C7 C1 113.4(6) . . ?
C8 C7 C1 126.8(7) . . ?
C7 C8 C9 120.5(7) . . ?
C8 C9 C10 118.7(7) . . ?
C11 C10 C9 119.1(8) . . ?
N1 C11 C10 121.5(7) . . ?
C4 C12 B5 122.2(8) . . ?
C4 C12 B6 121.1(7) . . ?
B5 C12 B6 61.2(7) . . ?
C4 C12 C13 119.1(6) . . ?
B5 C12 C13 109.8(7) . . ?
B6 C12 C13 109.9(7) . . ?
C4 C12 B1 118.1(7) . . ?
B5 C12 B1 111.4(8) . . ?
B6 C12 B1 61.6(7) . . ?
C13 C12 B1 60.7(6) . . ?
C4 C12 B4 118.7(8) . . ?
B5 C12 B4 63.1(7) . . ?
B6 C12 B4 112.9(8) . . ?
C13 C12 B4 59.8(5) . . ?
B1 C12 B4 111.4(7) . . ?
C14 C13 B3 124.4(8) . . ?
C14 C13 C12 117.5(7) . . ?
B3 C13 C12 110.0(7) . . ?
C14 C13 B4 118.6(8) . . ?
B3 C13 B4 63.4(6) . . ?
C12 C13 B4 60.5(5) . . ?
C14 C13 B1 117.1(7) . . ?
B3 C13 B1 110.7(8) . . ?
C12 C13 B1 59.8(6) . . ?
B4 C13 B1 111.2(8) . . ?
C14 C13 B2 120.9(8) . . ?
B3 C13 B2 61.7(7) . . ?
C12 C13 B2 110.1(7) . . ?
B4 C13 B2 114.3(8) . . ?
B1 C13 B2 61.5(6) . . ?
C19 C14 C15 117.3(9) . . ?
C19 C14 C13 124.3(8) . . ?
C15 C14 C13 118.3(9) . . ?
C16 C15 C14 118.1(10) . . ?
C17 C16 C15 120.4(10) . . ?
C18 C17 C16 119.3(11) . . ?
C18 C17 C20 124.8(14) . . ?
C16 C17 C20 115.9(13) . . ?
C17 C18 C19 121.8(11) . . ?
C14 C19 C18 123.0(10) . . ?
F5 C20 F6 114.4(15) . . ?
F5 C20 F4 114.3(15) . . ?
F6 C20 F4 98.5(14) . . ?
F5 C20 C17 114.2(15) . . ?
F6 C20 C17 108.7(13) . . ?
F4 C20 C17 105.2(12) . . ?
C22 C21 C26 115.4(6) . . ?
C22 C21 Ir1 129.7(5) . . ?
C26 C21 Ir1 114.9(5) . . ?
C21 C22 C23 122.4(7) . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 C32 120.7(7) . . ?
C22 C23 C32 118.8(7) . . ?
C23 C24 C25 119.3(7) . . ?
C26 C25 C24 120.1(7) . . ?
C25 C26 C21 122.3(7) . . ?
C25 C26 C27 123.8(7) . . ?
C21 C26 C27 113.9(6) . . ?
N2 C27 C28 118.9(6) . . ?
N2 C27 C26 114.9(6) . . ?
C28 C27 C26 126.2(7) . . ?
C29 C28 C27 121.0(7) . . ?
C28 C29 C30 118.4(7) . . ?
C31 C30 C29 119.6(8) . . ?
N2 C31 C30 123.1(7) . . ?
C23 C32 B13 123.1(7) . . ?
C23 C32 C33 118.6(6) . . ?
B13 C32 C33 110.1(6) . . ?
C23 C32 B12 120.6(7) . . ?
B13 C32 B12 61.7(6) . . ?
C33 C32 B12 109.8(6) . . ?
C23 C32 B14 119.0(7) . . ?
B13 C32 B14 62.5(6) . . ?
C33 C32 B14 61.1(5) . . ?
B12 C32 B14 113.4(7) . . ?
C23 C32 B11 117.4(6) . . ?
B13 C32 B11 111.3(7) . . ?
C33 C32 B11 60.0(5) . . ?
B12 C32 B11 61.5(5) . . ?
B14 C32 B11 111.7(6) . . ?
C34 C33 C32 117.2(6) . . ?
C34 C33 B19 123.4(7) . . ?
C32 C33 B19 110.6(6) . . ?
C34 C33 B11 119.0(6) . . ?
C32 C33 B11 61.4(5) . . ?
B19 C33 B11 61.7(5) . . ?
C34 C33 B18 122.8(7) . . ?
C32 C33 B18 108.8(6) . . ?
B19 C33 B18 62.2(5) . . ?
B11 C33 B18 111.8(7) . . ?
C34 C33 B14 116.3(7) . . ?
C32 C33 B14 60.1(5) . . ?
B19 C33 B14 112.8(6) . . ?
B11 C33 B14 112.1(7) . . ?
B18 C33 B14 61.4(5) . . ?
C39 C34 C35 118.9(8) . . ?
C39 C34 C33 121.1(8) . . ?
C35 C34 C33 119.9(7) . . ?
C36 C35 C34 121.1(9) . . ?
C35 C36 C37 120.0(9) . . ?
C38 C37 C36 119.5(9) . . ?
C38 C37 C40 119.6(10) . . ?
C36 C37 C40 121.0(10) . . ?
C37 C38 C39 120.5(9) . . ?
C34 C39 C38 120.0(9) . . ?
F1 C40 F3 108.2(13) . . ?
F1 C40 F2 102.6(13) . . ?
F3 C40 F2 97.8(13) . . ?
F1 C40 C37 116.7(13) . . ?
F3 C40 C37 116.9(11) . . ?
F2 C40 C37 112.1(13) . . ?
O1 C42 C43 126.2(7) . . ?
O1 C42 C41 114.3(8) . . ?
C43 C42 C41 119.4(7) . . ?
C42 C43 C44 128.9(8) . . ?
O2 C44 C43 127.1(8) . . ?
O2 C44 C45 113.8(7) . . ?
C43 C44 C45 119.0(8) . . ?
C51 C52 C53 149(3) . . ?
C54 C53 C52 151(2) . . ?
C53 C54 C55 104(2) . . ?
C56 C55 C54 109.5(18) . . ?
C12 B1 C13 59.5(6) . . ?
C12 B1 B7 107.0(9) . . ?
C13 B1 B7 106.1(9) . . ?
C12 B1 B6 59.0(7) . . ?
C13 B1 B6 106.8(9) . . ?
B7 B1 B6 61.1(7) . . ?
C12 B1 B2 108.2(9) . . ?
C13 B1 B2 59.5(6) . . ?
B7 B1 B2 60.2(7) . . ?
B6 B1 B2 110.0(9) . . ?
C13 B2 B3 58.1(6) . . ?
C13 B2 B7 104.8(9) . . ?
B3 B2 B7 105.9(11) . . ?
C13 B2 B1 59.0(6) . . ?
B3 B2 B1 105.8(9) . . ?
B7 B2 B1 59.0(7) . . ?
C13 B2 B8 104.4(10) . . ?
B3 B2 B8 58.9(9) . . ?
B7 B2 B8 59.6(9) . . ?
B1 B2 B8 106.3(10) . . ?
C13 B3 B9 106.6(8) . . ?
C13 B3 B8 107.6(9) . . ?
B9 B3 B8 60.7(9) . . ?
C13 B3 B2 60.2(6) . . ?
B9 B3 B2 109.6(11) . . ?
B8 B3 B2 60.9(8) . . ?
C13 B3 B4 58.6(6) . . ?
B9 B3 B4 60.8(7) . . ?
B8 B3 B4 109.8(10) . . ?
B2 B3 B4 109.2(8) . . ?
C13 B4 C12 59.7(5) . . ?
C13 B4 B9 103.8(9) . . ?
C12 B4 B9 104.8(9) . . ?
C13 B4 B5 105.4(9) . . ?
C12 B4 B5 57.6(6) . . ?
B9 B4 B5 60.6(7) . . ?
C13 B4 B3 58.0(6) . . ?
C12 B4 B3 105.2(9) . . ?
B9 B4 B3 57.9(8) . . ?
B5 B4 B3 106.3(10) . . ?
C12 B5 B6 59.8(6) . . ?
C12 B5 B10 106.2(10) . . ?
B6 B5 B10 60.3(8) . . ?
C12 B5 B4 59.2(6) . . ?
B6 B5 B4 108.6(9) . . ?
B10 B5 B4 107.4(10) . . ?
C12 B5 B9 105.2(9) . . ?
B6 B5 B9 107.4(10) . . ?
B10 B5 B9 59.1(8) . . ?
B4 B5 B9 59.6(7) . . ?
C12 B6 B5 59.0(7) . . ?
C12 B6 B10 105.8(10) . . ?
B5 B6 B10 60.5(9) . . ?
C12 B6 B1 59.4(6) . . ?
B5 B6 B1 107.9(9) . . ?
B10 B6 B1 106.8(9) . . ?
C12 B6 B7 105.9(9) . . ?
B5 B6 B7 108.4(10) . . ?
B10 B6 B7 59.6(8) . . ?
B1 B6 B7 59.3(7) . . ?
B1 B7 B10 107.0(11) . . ?
B1 B7 B8 108.3(11) . . ?
B10 B7 B8 60.6(9) . . ?
B1 B7 B2 60.7(7) . . ?
B10 B7 B2 108.9(12) . . ?
B8 B7 B2 60.5(8) . . ?
B1 B7 B6 59.7(7) . . ?
B10 B7 B6 59.5(8) . . ?
B8 B7 B6 108.7(12) . . ?
B2 B7 B6 109.3(9) . . ?
B3 B8 B9 59.4(9) . . ?
B3 B8 B7 107.2(9) . . ?
B9 B8 B7 107.2(10) . . ?
B3 B8 B10 106.7(11) . . ?
B9 B8 B10 59.6(9) . . ?
B7 B8 B10 59.5(9) . . ?
B3 B8 B2 60.2(8) . . ?
B9 B8 B2 108.0(10) . . ?
B7 B8 B2 59.9(8) . . ?
B10 B8 B2 107.6(10) . . ?
B3 B9 B10 107.9(11) . . ?
B3 B9 B8 59.9(9) . . ?
B10 B9 B8 60.6(10) . . ?
B3 B9 B4 61.3(7) . . ?
B10 B9 B4 107.7(9) . . ?
B8 B9 B4 109.5(10) . . ?
B3 B9 B5 108.4(8) . . ?
B10 B9 B5 59.1(8) . . ?
B8 B9 B5 108.3(11) . . ?
B4 B9 B5 59.8(6) . . ?
B6 B10 B7 60.9(8) . . ?
B6 B10 B9 108.7(10) . . ?
B7 B10 B9 107.7(11) . . ?
B6 B10 B5 59.2(7) . . ?
B7 B10 B5 108.4(10) . . ?
B9 B10 B5 61.8(9) . . ?
B6 B10 B8 109.3(11) . . ?
B7 B10 B8 59.9(9) . . ?
B9 B10 B8 59.7(9) . . ?
B5 B10 B8 109.8(12) . . ?
C33 B11 B15 106.6(7) . . ?
C33 B11 C32 58.6(5) . . ?
B15 B11 C32 106.1(7) . . ?
C33 B11 B19 58.7(5) . . ?
B15 B11 B19 61.0(5) . . ?
C32 B11 B19 106.0(6) . . ?
C33 B11 B12 105.9(7) . . ?
B15 B11 B12 61.2(6) . . ?
C32 B11 B12 57.9(5) . . ?
B19 B11 B12 109.5(7) . . ?
C32 B12 B13 58.9(6) . . ?
C32 B12 B11 60.6(5) . . ?
B13 B12 B11 108.3(8) . . ?
C32 B12 B16 105.9(8) . . ?
B13 B12 B16 59.4(6) . . ?
B11 B12 B16 107.9(7) . . ?
C32 B12 B15 106.3(7) . . ?
B13 B12 B15 107.6(8) . . ?
B11 B12 B15 58.8(5) . . ?
B16 B12 B15 60.6(6) . . ?
C32 B13 B12 59.4(5) . . ?
C32 B13 B16 107.9(7) . . ?
B12 B13 B16 61.4(6) . . ?
C32 B13 B17 106.6(7) . . ?
B12 B13 B17 109.6(8) . . ?
B16 B13 B17 61.0(6) . . ?
C32 B13 B14 59.5(5) . . ?
B12 B13 B14 109.0(7) . . ?
B16 B13 B14 109.7(7) . . ?
B17 B13 B14 59.9(6) . . ?
C32 B14 C33 58.8(5) . . ?
C32 B14 B17 104.9(7) . . ?
C33 B14 B17 105.1(7) . . ?
C32 B14 B18 105.9(7) . . ?
C33 B14 B18 59.0(5) . . ?
B17 B14 B18 59.5(6) . . ?
C32 B14 B13 57.9(5) . . ?
C33 B14 B13 104.7(7) . . ?
B17 B14 B13 59.4(6) . . ?
B18 B14 B13 106.6(8) . . ?
B11 B15 B19 59.9(5) . . ?
B11 B15 B12 59.9(5) . . ?
B19 B15 B12 107.6(7) . . ?
B11 B15 B20 106.8(8) . . ?
B19 B15 B20 59.5(6) . . ?
B12 B15 B20 106.5(8) . . ?
B11 B15 B16 107.8(7) . . ?
B19 B15 B16 108.1(8) . . ?
B12 B15 B16 59.5(5) . . ?
B20 B15 B16 59.8(6) . . ?
B13 B16 B17 59.7(6) . . ?
B13 B16 B12 59.2(6) . . ?
B17 B16 B12 106.8(8) . . ?
B13 B16 B20 105.9(8) . . ?
B17 B16 B20 58.5(6) . . ?
B12 B16 B20 106.9(7) . . ?
B13 B16 B15 106.8(7) . . ?
B17 B16 B15 106.8(8) . . ?
B12 B16 B15 59.8(6) . . ?
B20 B16 B15 60.0(6) . . ?
B20 B17 B13 108.0(8) . . ?
B20 B17 B18 59.2(6) . . ?
B13 B17 B18 108.4(7) . . ?
B20 B17 B14 108.1(7) . . ?
B13 B17 B14 60.7(6) . . ?
B18 B17 B14 60.5(6) . . ?
B20 B17 B16 61.3(6) . . ?
B13 B17 B16 59.4(6) . . ?
B18 B17 B16 108.9(7) . . ?
B14 B17 B16 109.0(7) . . ?
B20 B18 C33 106.1(7) . . ?
B20 B18 B17 60.2(6) . . ?
C33 B18 B17 106.0(7) . . ?
B20 B18 B14 108.5(8) . . ?
C33 B18 B14 59.7(5) . . ?
B17 B18 B14 60.0(6) . . ?
B20 B18 B19 60.9(6) . . ?
C33 B18 B19 58.4(5) . . ?
B17 B18 B19 108.8(8) . . ?
B14 B18 B19 108.4(7) . . ?
C33 B19 B11 59.6(5) . . ?
C33 B19 B18 59.4(5) . . ?
B11 B19 B18 107.9(7) . . ?
C33 B19 B20 104.6(7) . . ?
B11 B19 B20 107.1(7) . . ?
B18 B19 B20 58.1(6) . . ?
C33 B19 B15 105.7(7) . . ?
B11 B19 B15 59.1(5) . . ?
B18 B19 B15 107.4(7) . . ?
B20 B19 B15 60.8(6) . . ?
B18 B20 B17 60.7(6) . . ?
B18 B20 B19 60.9(6) . . ?
B17 B20 B19 109.2(8) . . ?
B18 B20 B16 109.2(8) . . ?
B17 B20 B16 60.2(6) . . ?
B19 B20 B16 108.6(7) . . ?
B18 B20 B15 108.7(7) . . ?
B17 B20 B15 108.3(7) . . ?
B19 B20 B15 59.7(6) . . ?
B16 B20 B15 60.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_3g
_database_code_depnum_ccdc_archive 'CCDC 1440220'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H41 B20 F10 Ir N2 O2'
_chemical_formula_weight         1216.18

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0264(5)
_cell_length_b                   12.8256(7)
_cell_length_c                   18.9683(10)
_cell_angle_alpha                78.772(4)
_cell_angle_beta                 74.603(4)
_cell_angle_gamma                86.356(4)
_cell_volume                     2536.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2073
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      18.90

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.812
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21469
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_sigmaI/netI    0.1796
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8712
_reflns_number_gt                5279
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0991P)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         8712
_refine_ls_number_parameters     693
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1990
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_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
Ir01 Ir 1.10657(5) 0.04312(4) 0.17040(3) 0.0291(2) Uani 1 1 d . . .
N1 N 1.1286(10) 0.1744(9) 0.2114(6) 0.037(3) Uani 1 1 d . . .
N2 N 1.0672(9) -0.0840(8) 0.1323(5) 0.025(2) Uani 1 1 d . . .
O1 O 1.2648(9) -0.0298(8) 0.2059(5) 0.045(3) Uani 1 1 d . . .
O2 O 1.2314(8) 0.1012(7) 0.0640(4) 0.033(2) Uani 1 1 d . . .
C1 C 1.0059(13) 0.0738(11) 0.3221(8) 0.040(4) Uani 1 1 d . . .
C2 C 1.0033(12) 0.0016(10) 0.2746(7) 0.033(3) Uani 1 1 d . . .
C3 C 0.9317(11) -0.0886(10) 0.3076(7) 0.029(3) Uani 1 1 d . . .
H3 H 0.9224 -0.1356 0.2778 0.035 Uiso 1 1 calc R . .
C4 C 0.8745(12) -0.1113(10) 0.3817(7) 0.033(3) Uani 1 1 d . . .
C5 C 0.8864(13) -0.0413(11) 0.4277(7) 0.041(4) Uani 1 1 d . . .
H5 H 0.8524 -0.0577 0.4789 0.049 Uiso 1 1 calc R . .
C6 C 0.9479(13) 0.0497(11) 0.3961(7) 0.038(3) Uani 1 1 d . . .
H6 H 0.9511 0.0984 0.4260 0.045 Uiso 1 1 calc R . .
C7 C 1.0745(13) 0.1723(11) 0.2847(7) 0.036(3) Uani 1 1 d . . .
C8 C 1.0765(14) 0.2577(11) 0.3167(8) 0.045(4) Uani 1 1 d . . .
H8 H 1.0371 0.2555 0.3668 0.055 Uiso 1 1 calc R . .
C9 C 1.1370(15) 0.3466(13) 0.2743(9) 0.055(4) Uani 1 1 d . . .
H9 H 1.1401 0.4051 0.2960 0.067 Uiso 1 1 calc R . .
C10 C 1.1932(15) 0.3517(12) 0.2003(9) 0.053(4) Uani 1 1 d . . .
H10 H 1.2343 0.4125 0.1710 0.064 Uiso 1 1 calc R . .
C11 C 1.1867(13) 0.2642(12) 0.1715(9) 0.050(4) Uani 1 1 d . . .
H11 H 1.2245 0.2664 0.1212 0.060 Uiso 1 1 calc R . .
C12 C 0.8030(12) -0.2163(11) 0.4189(7) 0.037(3) Uani 1 1 d . . .
C13 C 0.8907(13) -0.3312(11) 0.4286(7) 0.040(4) Uani 1 1 d . . .
C14 C 1.0331(13) -0.3241(10) 0.3919(7) 0.039(4) Uani 1 1 d . . .
C15 C 1.1189(15) -0.2852(13) 0.4214(9) 0.053(4) Uani 1 1 d . . .
C16 C 1.2456(17) -0.2803(15) 0.3912(11) 0.072(6) Uani 1 1 d . . .
C17 C 1.2945(15) -0.3188(13) 0.3245(11) 0.063(5) Uani 1 1 d . . .
C18 C 1.2111(17) -0.3599(13) 0.2938(8) 0.058(5) Uani 1 1 d . . .
C19 C 1.0874(15) -0.3637(12) 0.3256(9) 0.050(4) Uani 1 1 d . . .
C20 C 0.9034(11) 0.0316(9) 0.1033(6) 0.024(3) Uani 1 1 d . . .
C21 C 0.9547(11) 0.1000(10) 0.1361(7) 0.029(3) Uani 1 1 d . . .
C22 C 0.8960(13) 0.2014(10) 0.1411(8) 0.039(4) Uani 1 1 d . . .
H22 H 0.9281 0.2491 0.1625 0.047 Uiso 1 1 calc R . .
C23 C 0.7897(12) 0.2296(10) 0.1137(8) 0.033(3) Uani 1 1 d . . .
C24 C 0.7457(11) 0.1594(10) 0.0805(7) 0.034(3) Uani 1 1 d . . .
H24 H 0.6765 0.1788 0.0613 0.041 Uiso 1 1 calc R . .
C25 C 0.8018(11) 0.0604(10) 0.0747(7) 0.032(3) Uani 1 1 d . . .
H25 H 0.7707 0.0141 0.0517 0.039 Uiso 1 1 calc R . .
C26 C 0.9705(11) -0.0726(9) 0.1003(6) 0.024(3) Uani 1 1 d . . .
C27 C 0.9386(12) -0.1558(10) 0.0699(8) 0.039(4) Uani 1 1 d . . .
H27 H 0.8709 -0.1473 0.0486 0.047 Uiso 1 1 calc R . .
C28 C 1.0079(13) -0.2505(10) 0.0716(8) 0.038(3) Uani 1 1 d . . .
H28 H 0.9890 -0.3049 0.0504 0.046 Uiso 1 1 calc R . .
C29 C 1.1057(15) -0.2613(10) 0.1056(7) 0.043(4) Uani 1 1 d . . .
H29 H 1.1526 -0.3242 0.1087 0.052 Uiso 1 1 calc R . .
C30 C 1.1334(12) -0.1770(10) 0.1352(7) 0.034(3) Uani 1 1 d . . .
H30 H 1.1996 -0.1848 0.1577 0.041 Uiso 1 1 calc R . .
C31 C 0.7338(14) 0.3364(11) 0.1199(9) 0.060(5) Uani 1 1 d . . .
C32 C 0.6407(12) 0.3569(10) 0.2028(8) 0.037(3) Uani 1 1 d . . .
C33 C 0.6357(13) 0.2741(10) 0.2691(5) 0.054(4) Uani 1 1 d GU . .
C34 C 0.7117(12) 0.2945(10) 0.3126(8) 0.088(6) Uani 1 1 d GU . .
C35 C 0.7100(13) 0.2268(13) 0.3797(7) 0.105(7) Uani 1 1 d GU . .
C36 C 0.6324(15) 0.1387(11) 0.4032(6) 0.085(6) Uani 1 1 d GU . .
C37 C 0.5564(13) 0.1183(9) 0.3597(9) 0.102(7) Uani 1 1 d GU . .
C38 C 0.5581(12) 0.1860(12) 0.2926(8) 0.089(6) Uani 1 1 d GU . .
C39 C 1.4733(13) -0.0662(12) 0.2116(9) 0.050(4) Uani 1 1 d . . .
H39A H 1.4411 -0.0688 0.2641 0.075 Uiso 1 1 calc R . .
H39B H 1.5500 -0.0268 0.1940 0.075 Uiso 1 1 calc R . .
H39C H 1.4896 -0.1372 0.2019 0.075 Uiso 1 1 calc R . .
C40 C 1.3781(13) -0.0128(11) 0.1719(9) 0.040(4) Uani 1 1 d . . .
C41 C 1.4192(13) 0.0508(11) 0.1013(8) 0.044(4) Uani 1 1 d . . .
H41 H 1.5058 0.0604 0.0849 0.052 Uiso 1 1 calc R . .
C42 C 1.3512(14) 0.1025(10) 0.0511(8) 0.038(3) Uani 1 1 d . . .
C43 C 1.4183(12) 0.1681(11) -0.0213(7) 0.045(4) Uani 1 1 d . . .
H43A H 1.3877 0.1513 -0.0606 0.068 Uiso 1 1 calc R . .
H43B H 1.5070 0.1529 -0.0307 0.068 Uiso 1 1 calc R . .
H43C H 1.4034 0.2421 -0.0192 0.068 Uiso 1 1 calc R . .
F1 F 1.0826(9) -0.2478(9) 0.4844(6) 0.085(3) Uani 1 1 d . . .
F2 F 1.3220(9) -0.2384(10) 0.4195(7) 0.106(4) Uani 1 1 d . . .
F3 F 1.4162(9) -0.3199(8) 0.2932(6) 0.085(3) Uani 1 1 d . . .
F4 F 1.2563(8) -0.3994(7) 0.2293(5) 0.072(3) Uani 1 1 d . . .
F5 F 1.0166(9) -0.4038(7) 0.2897(5) 0.063(3) Uani 1 1 d . . .
F6 F 0.7851(14) 0.3751(12) 0.3031(8) 0.143(5) Uani 1 1 d U . .
F7 F 0.7718(16) 0.2531(14) 0.4280(10) 0.176(6) Uani 1 1 d U . .
F8 F 0.6366(14) 0.0853(12) 0.4657(8) 0.145(5) Uani 1 1 d U . .
F9 F 0.4852(14) 0.0404(11) 0.3790(8) 0.139(5) Uani 1 1 d U . .
F10 F 0.4795(12) 0.1765(9) 0.2549(7) 0.110(4) Uani 1 1 d U . .
B1 B 0.7944(16) -0.3104(12) 0.3668(9) 0.042(4) Uani 1 1 d . . .
H1B H 0.8297 -0.2973 0.3058 0.050 Uiso 1 1 calc R . .
B2 B 0.6577(15) -0.2429(14) 0.4100(9) 0.042(4) Uani 1 1 d . . .
H2B H 0.6035 -0.1866 0.3781 0.051 Uiso 1 1 calc R . .
B3 B 0.6770(16) -0.2224(14) 0.4958(10) 0.046(5) Uani 1 1 d . . .
H3B H 0.6343 -0.1527 0.5192 0.055 Uiso 1 1 calc R . .
B4 B 0.8240(18) -0.2710(14) 0.5062(8) 0.048(5) Uani 1 1 d . . .
H4B H 0.8779 -0.2324 0.5350 0.057 Uiso 1 1 calc R . .
B5 B 0.6604(16) -0.3856(13) 0.4127(9) 0.042(4) Uani 1 1 d . . .
H5B H 0.6084 -0.4226 0.3821 0.050 Uiso 1 1 calc R . .
B6 B 0.5852(18) -0.3292(15) 0.4939(10) 0.056(5) Uani 1 1 d . . .
H6B H 0.4823 -0.3307 0.5160 0.068 Uiso 1 1 calc R . .
B7 B 0.6902(16) -0.3449(15) 0.5523(9) 0.049(5) Uani 1 1 d . . .
H7B H 0.6557 -0.3556 0.6132 0.059 Uiso 1 1 calc R . .
B8 B 0.8262(15) -0.4144(13) 0.5099(9) 0.044(4) Uani 1 1 d . . .
H8B H 0.8813 -0.4697 0.5418 0.053 Uiso 1 1 calc R . .
B9 B 0.8084(16) -0.4373(14) 0.4261(9) 0.047(5) Uani 1 1 d . . .
H9B H 0.8521 -0.5076 0.4038 0.057 Uiso 1 1 calc R . .
B10 B 0.6797(16) -0.4452(14) 0.5034(9) 0.049(5) Uani 1 1 d . . .
H10B H 0.6364 -0.5218 0.5328 0.059 Uiso 1 1 calc R . .
B11 B 0.5720(17) 0.3421(16) 0.1358(9) 0.056(6) Uani 1 1 d . . .
H11B H 0.5165 0.2714 0.1410 0.067 Uiso 1 1 calc R . .
B12 B 0.5175(18) 0.4397(13) 0.1917(10) 0.052(5) Uani 1 1 d . . .
H12B H 0.4277 0.4382 0.2345 0.063 Uiso 1 1 calc R . .
B13 B 0.649(2) 0.4866(19) 0.2097(15) 0.088(7) Uani 1 1 d U . .
H13B H 0.6498 0.5133 0.2612 0.106 Uiso 1 1 calc R . .
B14 B 0.785(2) 0.4220(17) 0.1557(13) 0.079(7) Uani 1 1 d U . .
H14B H 0.8715 0.4106 0.1754 0.095 Uiso 1 1 calc R . .
B15 B 0.662(2) 0.3960(19) 0.0491(14) 0.090(7) Uani 1 1 d U . .
H15B H 0.6698 0.3612 -0.0005 0.108 Uiso 1 1 calc R . .
B16 B 0.523(3) 0.465(2) 0.0946(15) 0.101(8) Uani 1 1 d U . .
H16B H 0.4358 0.4782 0.0757 0.121 Uiso 1 1 calc R . .
B17 B 0.578(3) 0.552(2) 0.1335(16) 0.105(8) Uani 1 1 d U . .
H17B H 0.5301 0.6276 0.1424 0.126 Uiso 1 1 calc R . .
B18 B 0.7356(19) 0.5534(16) 0.0984(12) 0.066(6) Uani 1 1 d U . .
H18B H 0.7900 0.6272 0.0791 0.080 Uiso 1 1 calc R . .
B19 B 0.783(3) 0.4502(18) 0.0599(14) 0.091(7) Uani 1 1 d U . .
H19B H 0.8735 0.4539 0.0172 0.109 Uiso 1 1 calc R . .
B20 B 0.652(3) 0.529(3) 0.0463(19) 0.127(11) Uani 1 1 d U . .
H20B H 0.6473 0.5845 -0.0050 0.153 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
Ir01 C2 1.989(14) . ?
Ir01 C21 2.000(13) . ?
Ir01 N2 2.021(10) . ?
Ir01 N1 2.040(11) . ?
Ir01 O1 2.131(9) . ?
Ir01 O2 2.143(8) . ?
N1 C11 1.344(17) . ?
N1 C7 1.357(15) . ?
N2 C26 1.347(15) . ?
N2 C30 1.358(15) . ?
O1 C40 1.255(15) . ?
O2 C42 1.279(15) . ?
C1 C6 1.362(17) . ?
C1 C2 1.420(17) . ?
C1 C7 1.470(18) . ?
C2 C3 1.388(17) . ?
C3 C4 1.361(17) . ?
C4 C5 1.402(17) . ?
C4 C12 1.549(18) . ?
C5 C6 1.339(18) . ?
C7 C8 1.355(17) . ?
C8 C9 1.36(2) . ?
C9 C10 1.37(2) . ?
C10 C11 1.353(18) . ?
C12 C13 1.717(19) . ?
C12 B2 1.72(2) . ?
C12 B3 1.72(2) . ?
C12 B1 1.72(2) . ?
C12 B4 1.74(2) . ?
C13 C14 1.540(18) . ?
C13 B9 1.70(2) . ?
C13 B8 1.70(2) . ?
C13 B1 1.76(2) . ?
C13 B4 1.76(2) . ?
C14 C15 1.38(2) . ?
C14 C19 1.417(19) . ?
C15 F1 1.329(17) . ?
C15 C16 1.36(2) . ?
C16 F2 1.30(2) . ?
C16 C17 1.41(2) . ?
C17 F3 1.316(16) . ?
C17 C18 1.39(2) . ?
C18 C19 1.34(2) . ?
C18 F4 1.375(17) . ?
C19 F5 1.346(18) . ?
C20 C25 1.371(16) . ?
C20 C21 1.392(15) . ?
C20 C26 1.490(16) . ?
C21 C22 1.424(17) . ?
C22 C23 1.403(18) . ?
C23 C24 1.371(17) . ?
C23 C31 1.480(18) . ?
C24 C25 1.388(17) . ?
C26 C27 1.411(16) . ?
C27 C28 1.393(17) . ?
C28 C29 1.384(19) . ?
C29 C30 1.395(17) . ?
C31 B14 1.60(3) . ?
C31 B19 1.69(3) . ?
C31 C32 1.693(19) . ?
C31 B11 1.73(2) . ?
C31 B15 1.76(3) . ?
C32 C33 1.470(16) . ?
C32 B11 1.69(2) . ?
C32 B12 1.70(2) . ?
C32 B13 1.70(3) . ?
C32 B14 1.78(3) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 F6 1.308(16) . ?
C34 C35 1.3900 . ?
C35 F7 1.378(18) . ?
C35 C36 1.3900 . ?
C36 F8 1.259(15) . ?
C36 C37 1.3900 . ?
C37 F9 1.247(16) . ?
C37 C38 1.3900 . ?
C38 F10 1.286(15) . ?
C39 C40 1.505(18) . ?
C40 C41 1.402(19) . ?
C41 C42 1.406(19) . ?
C42 C43 1.494(18) . ?
B1 B5 1.74(2) . ?
B1 B2 1.77(2) . ?
B1 B9 1.81(2) . ?
B2 B3 1.77(2) . ?
B2 B6 1.77(3) . ?
B2 B5 1.82(2) . ?
B3 B7 1.74(2) . ?
B3 B4 1.75(3) . ?
B3 B6 1.77(3) . ?
B4 B7 1.74(2) . ?
B4 B8 1.83(2) . ?
B5 B9 1.78(2) . ?
B5 B10 1.80(2) . ?
B5 B6 1.81(2) . ?
B6 B10 1.77(3) . ?
B6 B7 1.78(2) . ?
B7 B10 1.75(3) . ?
B7 B8 1.78(2) . ?
B8 B10 1.73(2) . ?
B8 B9 1.73(2) . ?
B9 B10 1.74(2) . ?
B11 B15 1.71(3) . ?
B11 B16 1.74(3) . ?
B11 B12 1.77(2) . ?
B12 B17 1.69(3) . ?
B12 B13 1.74(3) . ?
B12 B16 1.79(3) . ?
B13 B14 1.83(3) . ?
B13 B17 1.85(4) . ?
B13 B18 2.11(3) . ?
B14 B19 1.79(3) . ?
B14 B18 1.95(3) . ?
B15 B19 1.63(4) . ?
B15 B20 1.69(4) . ?
B15 B16 1.82(3) . ?
B16 B20 1.64(4) . ?
B16 B17 1.67(4) . ?
B17 B18 1.68(3) . ?
B17 B20 1.71(4) . ?
B18 B20 1.60(4) . ?
B18 B19 1.63(3) . ?
B19 B20 1.76(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
C2 Ir01 C21 91.4(5) . . ?
C2 Ir01 N2 97.0(5) . . ?
C21 Ir01 N2 80.6(4) . . ?
C2 Ir01 N1 80.2(5) . . ?
C21 Ir01 N1 94.8(5) . . ?
N2 Ir01 N1 174.6(4) . . ?
C2 Ir01 O1 88.2(4) . . ?
C21 Ir01 O1 175.4(4) . . ?
N2 Ir01 O1 94.9(4) . . ?
N1 Ir01 O1 89.6(4) . . ?
C2 Ir01 O2 172.3(4) . . ?
C21 Ir01 O2 92.5(4) . . ?
N2 Ir01 O2 90.2(3) . . ?
N1 Ir01 O2 92.8(4) . . ?
O1 Ir01 O2 88.5(3) . . ?
C11 N1 C7 117.4(12) . . ?
C11 N1 Ir01 125.8(10) . . ?
C7 N1 Ir01 116.7(9) . . ?
C26 N2 C30 119.1(11) . . ?
C26 N2 Ir01 116.5(8) . . ?
C30 N2 Ir01 124.4(9) . . ?
C40 O1 Ir01 125.8(9) . . ?
C42 O2 Ir01 124.3(8) . . ?
C6 C1 C2 120.5(13) . . ?
C6 C1 C7 124.9(12) . . ?
C2 C1 C7 114.6(12) . . ?
C3 C2 C1 115.6(12) . . ?
C3 C2 Ir01 129.4(10) . . ?
C1 C2 Ir01 115.0(9) . . ?
C4 C3 C2 122.9(12) . . ?
C3 C4 C5 119.6(12) . . ?
C3 C4 C12 122.3(11) . . ?
C5 C4 C12 117.9(12) . . ?
C6 C5 C4 118.4(12) . . ?
C5 C6 C1 122.8(13) . . ?
C8 C7 N1 121.7(13) . . ?
C8 C7 C1 124.9(13) . . ?
N1 C7 C1 113.2(11) . . ?
C7 C8 C9 118.9(14) . . ?
C8 C9 C10 121.2(14) . . ?
C11 C10 C9 117.1(15) . . ?
N1 C11 C10 123.7(15) . . ?
C4 C12 C13 117.7(10) . . ?
C4 C12 B2 124.0(12) . . ?
C13 C12 B2 110.6(11) . . ?
C4 C12 B3 121.5(11) . . ?
C13 C12 B3 108.7(10) . . ?
B2 C12 B3 61.9(9) . . ?
C4 C12 B1 120.5(10) . . ?
C13 C12 B1 61.3(8) . . ?
B2 C12 B1 62.1(9) . . ?
B3 C12 B1 111.9(11) . . ?
C4 C12 B4 114.4(11) . . ?
C13 C12 B4 61.3(8) . . ?
B2 C12 B4 112.6(11) . . ?
B3 C12 B4 60.7(9) . . ?
B1 C12 B4 113.3(11) . . ?
C14 C13 B9 120.4(11) . . ?
C14 C13 B8 123.6(12) . . ?
B9 C13 B8 61.3(9) . . ?
C14 C13 C12 117.4(11) . . ?
B9 C13 C12 110.6(11) . . ?
B8 C13 C12 111.1(10) . . ?
C14 C13 B1 115.3(11) . . ?
B9 C13 B1 63.3(9) . . ?
B8 C13 B1 113.0(11) . . ?
C12 C13 B1 59.6(8) . . ?
C14 C13 B4 120.3(12) . . ?
B9 C13 B4 113.2(11) . . ?
B8 C13 B4 63.6(9) . . ?
C12 C13 B4 60.0(8) . . ?
B1 C13 B4 110.7(11) . . ?
C15 C14 C19 114.3(14) . . ?
C15 C14 C13 124.3(12) . . ?
C19 C14 C13 121.3(14) . . ?
F1 C15 C16 113.0(16) . . ?
F1 C15 C14 121.3(13) . . ?
C16 C15 C14 125.7(16) . . ?
F2 C16 C15 123.2(18) . . ?
F2 C16 C17 119.0(16) . . ?
C15 C16 C17 117.7(19) . . ?
F3 C17 C18 120.4(17) . . ?
F3 C17 C16 121.4(19) . . ?
C18 C17 C16 118.2(15) . . ?
C19 C18 F4 118.5(18) . . ?
C19 C18 C17 122.0(16) . . ?
F4 C18 C17 119.5(15) . . ?
C18 C19 F5 116.2(15) . . ?
C18 C19 C14 122.0(18) . . ?
F5 C19 C14 121.7(13) . . ?
C25 C20 C21 122.0(11) . . ?
C25 C20 C26 123.7(11) . . ?
C21 C20 C26 114.3(11) . . ?
C20 C21 C22 117.8(12) . . ?
C20 C21 Ir01 115.0(9) . . ?
C22 C21 Ir01 127.2(10) . . ?
C23 C22 C21 120.1(12) . . ?
C24 C23 C22 119.1(12) . . ?
C24 C23 C31 123.4(13) . . ?
C22 C23 C31 117.5(13) . . ?
C23 C24 C25 121.7(12) . . ?
C20 C25 C24 119.2(12) . . ?
N2 C26 C27 120.6(11) . . ?
N2 C26 C20 113.5(10) . . ?
C27 C26 C20 125.8(11) . . ?
C28 C27 C26 120.3(13) . . ?
C29 C28 C27 118.2(13) . . ?
C28 C29 C30 119.3(13) . . ?
N2 C30 C29 122.4(13) . . ?
C23 C31 B14 124.8(15) . . ?
C23 C31 B19 125.6(13) . . ?
B14 C31 B19 65.8(13) . . ?
C23 C31 C32 118.9(12) . . ?
B14 C31 C32 65.3(11) . . ?
B19 C31 C32 113.2(12) . . ?
C23 C31 B11 114.3(13) . . ?
B14 C31 B11 112.4(13) . . ?
B19 C31 B11 104.3(14) . . ?
C32 C31 B11 59.1(8) . . ?
C23 C31 B15 115.8(15) . . ?
B14 C31 B15 112.6(15) . . ?
B19 C31 B15 56.2(13) . . ?
C32 C31 B15 108.8(12) . . ?
B11 C31 B15 58.8(11) . . ?
C33 C32 B11 122.2(13) . . ?
C33 C32 C31 118.7(10) . . ?
B11 C32 C31 61.5(10) . . ?
C33 C32 B12 123.4(11) . . ?
B11 C32 B12 63.0(10) . . ?
C31 C32 B12 111.5(11) . . ?
C33 C32 B13 118.9(14) . . ?
B11 C32 B13 112.5(14) . . ?
C31 C32 B13 109.4(12) . . ?
B12 C32 B13 61.4(11) . . ?
C33 C32 B14 119.1(13) . . ?
B11 C32 B14 105.9(13) . . ?
C31 C32 B14 54.8(9) . . ?
B12 C32 B14 110.1(12) . . ?
B13 C32 B14 63.5(11) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 113.6(12) . . ?
C38 C33 C32 126.2(12) . . ?
F6 C34 C35 110.1(13) . . ?
F6 C34 C33 129.7(13) . . ?
C35 C34 C33 120.0 . . ?
F7 C35 C36 118.8(15) . . ?
F7 C35 C34 120.7(15) . . ?
C36 C35 C34 120.0 . . ?
F8 C36 C35 114.0(16) . . ?
F8 C36 C37 125.9(16) . . ?
C35 C36 C37 120.0 . . ?
F9 C37 C36 121.9(15) . . ?
F9 C37 C38 118.1(15) . . ?
C36 C37 C38 120.0 . . ?
F10 C38 C37 121.7(13) . . ?
F10 C38 C33 117.9(13) . . ?
C37 C38 C33 120.0 . . ?
O1 C40 C41 124.5(13) . . ?
O1 C40 C39 116.0(14) . . ?
C41 C40 C39 119.5(13) . . ?
C40 C41 C42 130.6(13) . . ?
O2 C42 C41 124.3(13) . . ?
O2 C42 C43 115.5(12) . . ?
C41 C42 C43 120.1(13) . . ?
C12 B1 B5 107.6(11) . . ?
C12 B1 C13 59.1(8) . . ?
B5 B1 C13 105.4(11) . . ?
C12 B1 B2 58.8(8) . . ?
B5 B1 B2 62.3(9) . . ?
C13 B1 B2 106.2(11) . . ?
C12 B1 B9 105.1(11) . . ?
B5 B1 B9 60.2(9) . . ?
C13 B1 B9 56.8(9) . . ?
B2 B1 B9 108.9(12) . . ?
C12 B2 B3 59.1(9) . . ?
C12 B2 B1 59.2(9) . . ?
B3 B2 B1 107.4(12) . . ?
C12 B2 B6 105.4(12) . . ?
B3 B2 B6 59.8(10) . . ?
B1 B2 B6 106.5(12) . . ?
C12 B2 B5 104.6(12) . . ?
B3 B2 B5 107.7(12) . . ?
B1 B2 B5 58.0(9) . . ?
B6 B2 B5 60.3(10) . . ?
C12 B3 B7 105.9(12) . . ?
C12 B3 B4 60.2(9) . . ?
B7 B3 B4 59.7(10) . . ?
C12 B3 B6 105.7(12) . . ?
B7 B3 B6 61.0(10) . . ?
B4 B3 B6 109.2(12) . . ?
C12 B3 B2 59.0(9) . . ?
B7 B3 B2 109.5(13) . . ?
B4 B3 B2 109.8(12) . . ?
B6 B3 B2 60.3(10) . . ?
B7 B4 C12 105.4(13) . . ?
B7 B4 B3 60.0(10) . . ?
C12 B4 B3 59.2(9) . . ?
B7 B4 C13 103.7(12) . . ?
C12 B4 C13 58.8(8) . . ?
B3 B4 C13 105.6(12) . . ?
B7 B4 B8 59.8(10) . . ?
C12 B4 B8 104.5(11) . . ?
B3 B4 B8 107.5(13) . . ?
C13 B4 B8 56.6(8) . . ?
B1 B5 B9 61.8(9) . . ?
B1 B5 B10 106.7(12) . . ?
B9 B5 B10 58.0(9) . . ?
B1 B5 B6 106.4(13) . . ?
B9 B5 B6 105.9(13) . . ?
B10 B5 B6 58.7(9) . . ?
B1 B5 B2 59.7(9) . . ?
B9 B5 B2 108.1(12) . . ?
B10 B5 B2 105.3(12) . . ?
B6 B5 B2 58.6(10) . . ?
B3 B6 B10 106.4(13) . . ?
B3 B6 B2 59.9(10) . . ?
B10 B6 B2 108.7(12) . . ?
B3 B6 B7 58.8(10) . . ?
B10 B6 B7 59.1(11) . . ?
B2 B6 B7 107.3(13) . . ?
B3 B6 B5 108.3(13) . . ?
B10 B6 B5 60.6(10) . . ?
B2 B6 B5 61.1(10) . . ?
B7 B6 B5 107.9(13) . . ?
B4 B7 B3 60.3(10) . . ?
B4 B7 B10 109.1(12) . . ?
B3 B7 B10 108.3(12) . . ?
B4 B7 B8 62.6(10) . . ?
B3 B7 B8 109.9(12) . . ?
B10 B7 B8 58.7(10) . . ?
B4 B7 B6 109.0(13) . . ?
B3 B7 B6 60.1(10) . . ?
B10 B7 B6 60.1(10) . . ?
B8 B7 B6 108.0(12) . . ?
C13 B8 B10 105.3(12) . . ?
C13 B8 B9 59.2(9) . . ?
B10 B8 B9 60.3(10) . . ?
C13 B8 B7 104.4(12) . . ?
B10 B8 B7 59.9(10) . . ?
B9 B8 B7 108.1(13) . . ?
C13 B8 B4 59.7(8) . . ?
B10 B8 B4 106.1(13) . . ?
B9 B8 B4 108.4(12) . . ?
B7 B8 B4 57.6(9) . . ?
C13 B9 B8 59.4(9) . . ?
C13 B9 B10 104.9(12) . . ?
B8 B9 B10 59.7(10) . . ?
C13 B9 B5 106.0(12) . . ?
B8 B9 B5 110.1(12) . . ?
B10 B9 B5 61.5(10) . . ?
C13 B9 B1 59.9(9) . . ?
B8 B9 B1 108.7(12) . . ?
B10 B9 B1 106.4(12) . . ?
B5 B9 B1 58.0(9) . . ?
B8 B10 B9 60.0(9) . . ?
B8 B10 B7 61.4(10) . . ?
B9 B10 B7 109.0(12) . . ?
B8 B10 B6 110.7(13) . . ?
B9 B10 B6 109.5(13) . . ?
B7 B10 B6 60.8(10) . . ?
B8 B10 B5 109.5(12) . . ?
B9 B10 B5 60.5(9) . . ?
B7 B10 B5 109.3(12) . . ?
B6 B10 B5 60.7(10) . . ?
C32 B11 B15 111.3(17) . . ?
C32 B11 C31 59.4(10) . . ?
B15 B11 C31 61.6(12) . . ?
C32 B11 B16 110.3(17) . . ?
B15 B11 B16 63.5(13) . . ?
C31 B11 B16 111.0(16) . . ?
C32 B11 B12 58.9(10) . . ?
B15 B11 B12 112.0(15) . . ?
C31 B11 B12 106.6(14) . . ?
B16 B11 B12 61.4(12) . . ?
B17 B12 C32 107.1(15) . . ?
B17 B12 B13 65.5(15) . . ?
C32 B12 B13 59.3(11) . . ?
B17 B12 B11 101.8(15) . . ?
C32 B12 B11 58.1(9) . . ?
B13 B12 B11 107.0(14) . . ?
B17 B12 B16 57.4(14) . . ?
C32 B12 B16 107.2(13) . . ?
B13 B12 B16 113.0(16) . . ?
B11 B12 B16 58.4(11) . . ?
C32 B13 B12 59.3(10) . . ?
C32 B13 B14 60.3(11) . . ?
B12 B13 B14 106.1(15) . . ?
C32 B13 B17 99.9(17) . . ?
B12 B13 B17 55.9(13) . . ?
B14 B13 B17 99.5(17) . . ?
C32 B13 B18 100.7(13) . . ?
B12 B13 B18 96.0(15) . . ?
B14 B13 B18 58.9(12) . . ?
B17 B13 B18 49.9(12) . . ?
C31 B14 C32 59.8(10) . . ?
C31 B14 B19 59.4(12) . . ?
C32 B14 B19 104.6(16) . . ?
C31 B14 B13 107.5(15) . . ?
C32 B14 B13 56.2(10) . . ?
B19 B14 B13 108.9(17) . . ?
C31 B14 B18 100.1(16) . . ?
C32 B14 B18 104.0(14) . . ?
B19 B14 B18 51.3(11) . . ?
B13 B14 B18 67.5(13) . . ?
B19 B15 B20 64.1(17) . . ?
B19 B15 B11 108(2) . . ?
B20 B15 B11 104.8(19) . . ?
B19 B15 C31 59.6(14) . . ?
B20 B15 C31 109(2) . . ?
B11 B15 C31 59.6(11) . . ?
B19 B15 B16 107(2) . . ?
B20 B15 B16 55.7(15) . . ?
B11 B15 B16 58.9(12) . . ?
C31 B15 B16 106.0(17) . . ?
B20 B16 B17 62.1(18) . . ?
B20 B16 B11 106(2) . . ?
B17 B16 B11 104(2) . . ?
B20 B16 B12 110(2) . . ?
B17 B16 B12 58.0(14) . . ?
B11 B16 B12 60.1(12) . . ?
B20 B16 B15 58.2(16) . . ?
B17 B16 B15 104(2) . . ?
B11 B16 B15 57.5(12) . . ?
B12 B16 B15 106.3(18) . . ?
B16 B17 B18 107(2) . . ?
B16 B17 B12 64.6(15) . . ?
B18 B17 B12 116.6(19) . . ?
B16 B17 B20 58.1(17) . . ?
B18 B17 B20 56.4(15) . . ?
B12 B17 B20 112(2) . . ?
B16 B17 B13 113.2(19) . . ?
B18 B17 B13 72.9(16) . . ?
B12 B17 B13 58.7(13) . . ?
B20 B17 B13 117(2) . . ?
B20 B18 B19 66.0(17) . . ?
B20 B18 B17 62.7(17) . . ?
B19 B18 B17 110.6(19) . . ?
B20 B18 B14 110.8(18) . . ?
B19 B18 B14 59.1(12) . . ?
B17 B18 B14 101.1(15) . . ?
B20 B18 B13 108.9(17) . . ?
B19 B18 B13 103.5(14) . . ?
B17 B18 B13 57.3(13) . . ?
B14 B18 B13 53.5(10) . . ?
B15 B19 B18 108.4(19) . . ?
B15 B19 C31 64.2(14) . . ?
B18 B19 C31 111.1(17) . . ?
B15 B19 B20 59.8(16) . . ?
B18 B19 B20 56.4(14) . . ?
C31 B19 B20 109.2(19) . . ?
B15 B19 B14 110.2(18) . . ?
B18 B19 B14 69.6(14) . . ?
C31 B19 B14 54.8(11) . . ?
B20 B19 B14 111.6(19) . . ?
B18 B20 B16 112(2) . . ?
B18 B20 B15 106(2) . . ?
B16 B20 B15 66.1(17) . . ?
B18 B20 B17 61.0(17) . . ?
B16 B20 B17 59.8(17) . . ?
B15 B20 B17 109(2) . . ?
B18 B20 B19 57.6(16) . . ?
B16 B20 B19 109(2) . . ?
B15 B20 B19 56.2(15) . . ?
B17 B20 B19 103(2) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.195
