 
data_platon_sq 
  
_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 
 'C112 H152 B20 Ir4 N8 O8 S4' 
_chemical_formula_weight          2851.65 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0137   0.0067 
 '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'   0.0070   0.0029 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ir'  'Ir'  -5.7005   5.2682 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0241   0.0134 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0389   0.0241 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.2925   0.4295 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            61 
_space_group_name_H-M_alt         'P b c a' 
_space_group_name_Hall            '-P 2ac 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, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x-1/2, y-1/2, z' 
  
_cell_length_a                    22.3072(9) 
_cell_length_b                    17.7179(8) 
_cell_length_c                    30.6044(14) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      12096.0(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9441 
_cell_measurement_theta_min       3.74 
_cell_measurement_theta_max       54.85 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             red 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.566 
_exptl_crystal_F_000              5664 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.230 
_exptl_crystal_size_mid           0.210 
_exptl_crystal_size_min           0.120 
_exptl_absorpt_coefficient_mu     6.231 
_shelx_estimated_absorpt_T_min    0.328 
_shelx_estimated_absorpt_T_max    0.522 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.524 
_exptl_absorpt_correction_T_max   0.751 
_exptl_absorpt_process_details    sadabs 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.34138 
_diffrn_radiation_type            GaK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             61627 
_diffrn_reflns_av_unetI/netI      0.0541 
_diffrn_reflns_av_R_equivalents   0.0820 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        25 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -33 
_diffrn_reflns_limit_l_max        37 
_diffrn_reflns_theta_min          3.043 
_diffrn_reflns_theta_max          54.971 
_diffrn_reflns_theta_full         53.594 
_diffrn_measured_fraction_theta_max   0.997 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.997 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.997 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              11494 
_reflns_number_gt                 8693 
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details 
; 
 Phenyl group of carborane ligand, benzene ring of bipyridine 
 ligand and pentamethylcyclopentadienyl fragments (Cp* for 
 short) were disordered and they were divided into two parts 
 (38:62, 60:40 for phenyl group, 38:62  for benzene ring and 
 53:47, 58:42 for Cp*). 79 ISOR, 5 SIMU and 15 DFIX 
 instructions were used to restrain anions, ligands and Cp* 
 fragments so that there were 579 restraints in the data. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0567P)²+126.4669P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          11494 
_refine_ls_number_parameters      859 
_refine_ls_number_restraints      579 
_refine_ls_R_factor_all           0.0926 
_refine_ls_R_factor_gt            0.0730 
_refine_ls_wR_factor_ref          0.1859 
_refine_ls_wR_factor_gt           0.1754 
_refine_ls_goodness_of_fit_ref    1.068 
_refine_ls_restrained_S_all       1.053 
_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 0.67601(2) 0.94145(3) 0.54100(2) 0.05461(15) Uani 1 1 d . . . . . 
Ir2 Ir 0.71297(3) 0.74719(3) 0.31558(2) 0.06790(18) Uani 1 1 d . . . . . 
S1 S 0.76461(12) 0.87372(18) 0.55104(9) 0.0639(7) Uani 1 1 d . . . . . 
S2 S 0.63002(16) 0.82445(18) 0.30353(9) 0.0714(8) Uani 1 1 d . . . . . 
N1 N 0.8323(6) 0.7897(8) 0.4969(4) 0.114(5) Uani 1 1 d D U . . . 
N3 N 0.6253(4) 0.8474(5) 0.5615(3) 0.053(2) Uani 1 1 d . . . . . 
N4 N 0.3433(4) 0.3407(5) 0.6616(3) 0.055(2) Uani 1 1 d . . . . . 
C3 C 0.8838(11) 0.8171(15) 0.5213(9) 0.065(8) Uani 0.384(15) 1 d D U P A 1 
C4 C 0.9085(16) 0.7551(19) 0.5428(11) 0.077(10) Uani 0.384(15) 1 d D U P A 1 
H4 H 0.8881 0.7090 0.5373 0.092 Uiso 0.384(15) 1 calc R U P A 1 
C5 C 0.958(2) 0.747(2) 0.5714(18) 0.110(11) Uani 0.384(15) 1 d D U P A 1 
H5 H 0.9734 0.7015 0.5833 0.132 Uiso 0.384(15) 1 calc R U P A 1 
C6 C 0.9812(19) 0.820(2) 0.5790(13) 0.108(14) Uani 0.384(15) 1 d D U P A 1 
H6 H 1.0079 0.8253 0.6030 0.129 Uiso 0.384(15) 1 calc R U P A 1 
C7 C 0.969(2) 0.886(2) 0.5559(13) 0.111(14) Uani 0.384(15) 1 d D U P A 1 
H7 H 0.9949 0.9287 0.5566 0.134 Uiso 0.384(15) 1 calc R U P A 1 
C8 C 0.9152(14) 0.8824(17) 0.5306(11) 0.088(11) Uani 0.384(15) 1 d D U P A 1 
H8 H 0.8999 0.9286 0.5194 0.106 Uiso 0.384(15) 1 calc R U P A 1 
C3' C 0.8702(8) 0.7698(11) 0.5341(5) 0.090(7) Uani 0.616(15) 1 d DG U P A 2 
C4' C 0.9262(10) 0.8045(13) 0.5302(6) 0.142(13) Uani 0.616(15) 1 d G U P A 2 
H4' H 0.9338 0.8380 0.5067 0.171 Uiso 0.616(15) 1 calc R U P A 2 
C5' C 0.9710(10) 0.7897(14) 0.5610(7) 0.115(9) Uani 0.616(15) 1 d G U P A 2 
H5' H 1.0091 0.8132 0.5583 0.138 Uiso 0.616(15) 1 calc R U P A 2 
C6' C 0.9598(10) 0.7402(13) 0.5956(7) 0.144(14) Uani 0.616(15) 1 d G U P A 2 
H6' H 0.9903 0.7302 0.6165 0.172 Uiso 0.616(15) 1 calc R U P A 2 
C7' C 0.9038(10) 0.7056(10) 0.5995(6) 0.116(9) Uani 0.616(15) 1 d G U P A 2 
H7' H 0.8962 0.6720 0.6231 0.140 Uiso 0.616(15) 1 calc R U P A 2 
C8' C 0.8589(8) 0.7204(9) 0.5688(6) 0.095(8) Uani 0.616(15) 1 d G U P A 2 
H8' H 0.8209 0.6969 0.5714 0.114 Uiso 0.616(15) 1 calc R U P A 2 
B2 B 0.6791(5) 0.8961(7) 0.4771(4) 0.049(2) Uani 1 1 d . . . . . 
B3 B 0.7398(6) 0.9179(8) 0.4407(4) 0.060(3) Uani 1 1 d . . . . . 
H3 H 0.7706 0.9657 0.4492 0.072 Uiso 1 1 calc R U . . . 
B4 B 0.7671(6) 0.8340(9) 0.4137(4) 0.068(4) Uani 1 1 d . . . . . 
H4A H 0.8155 0.8266 0.4050 0.082 Uiso 1 1 calc R U . . . 
B5 B 0.7246(6) 0.7579(8) 0.4318(4) 0.067(3) Uani 1 1 d . . . . . 
H5A H 0.7444 0.7001 0.4352 0.080 Uiso 1 1 calc R U . . . 
B6 B 0.6713(6) 0.7935(7) 0.4704(4) 0.054(3) Uani 1 1 d . . . . . 
H6A H 0.6566 0.7580 0.4987 0.065 Uiso 1 1 calc R U . . . 
B7 B 0.6223(5) 0.8559(8) 0.4422(4) 0.058(3) Uani 1 1 d . . . . . 
H7A H 0.5737 0.8619 0.4507 0.070 Uiso 1 1 calc R U . . . 
B8 B 0.6659(5) 0.9322(7) 0.4240(4) 0.056(3) Uani 1 1 d . . . . . 
H8A H 0.6461 0.9899 0.4203 0.068 Uiso 1 1 calc R U . . . 
B9 B 0.7198(5) 0.8965(7) 0.3860(4) 0.056(3) Uani 1 1 d . . . . . 
H9 H 0.7359 0.9315 0.3578 0.068 Uiso 1 1 calc R U . . . 
B10 B 0.7100(5) 0.7959(7) 0.3787(4) 0.054(3) Uani 1 1 d . . . . . 
B11 B 0.6498(6) 0.7739(7) 0.4156(4) 0.057(3) Uani 1 1 d . . . . . 
H11 H 0.6184 0.7267 0.4073 0.068 Uiso 1 1 calc R U . . . 
C12 C 0.6515(4) 0.8581(6) 0.3900(3) 0.056(2) Uani 1 1 d . . . . . 
N2 N 0.5696(9) 0.9247(13) 0.3559(7) 0.072(6) Uani 0.60(3) 1 d D U P B 1 
C10 C 0.5267(11) 0.9379(16) 0.3214(7) 0.084(8) Uani 0.60(3) 1 d D U P B 1 
C11 C 0.4849(11) 0.8835(17) 0.3083(7) 0.083(7) Uani 0.60(3) 1 d D U P B 1 
H11A H 0.4862 0.8347 0.3212 0.100 Uiso 0.60(3) 1 calc R U P B 1 
C13 C 0.4419(15) 0.8987(19) 0.2770(9) 0.121(11) Uani 0.60(3) 1 d D U P B 1 
H13 H 0.4166 0.8604 0.2657 0.146 Uiso 0.60(3) 1 calc R U P B 1 
C14 C 0.4377(13) 0.9734(17) 0.2630(9) 0.103(9) Uani 0.60(3) 1 d D U P B 1 
H14 H 0.4073 0.9845 0.2423 0.124 Uiso 0.60(3) 1 calc R U P B 1 
C15 C 0.4735(12) 1.0334(18) 0.2762(9) 0.104(10) Uani 0.60(3) 1 d D U P B 1 
H15 H 0.4682 1.0839 0.2665 0.125 Uiso 0.60(3) 1 calc R U P B 1 
C16 C 0.5188(14) 1.0106(19) 0.3059(10) 0.114(10) Uani 0.60(3) 1 d D U P B 1 
H16 H 0.5459 1.0482 0.3159 0.137 Uiso 0.60(3) 1 calc R U P B 1 
N2' N 0.5556(9) 0.891(2) 0.3593(11) 0.064(8) Uani 0.40(3) 1 d D U P B 2 
C10' C 0.5226(8) 0.8968(15) 0.3215(6) 0.064(9) Uani 0.40(3) 1 d G U P B 2 
C11' C 0.5260(10) 0.9631(17) 0.2961(7) 0.094(13) Uani 0.40(3) 1 d G U P B 2 
H11' H 0.5563 0.9994 0.3019 0.113 Uiso 0.40(3) 1 calc R U P B 2 
C13' C 0.4845(10) 0.9755(17) 0.2621(7) 0.107(14) Uani 0.40(3) 1 d G U P B 2 
H13' H 0.4868 1.0202 0.2450 0.128 Uiso 0.40(3) 1 calc R U P B 2 
C14' C 0.4394(10) 0.9216(18) 0.2535(7) 0.104(14) Uani 0.40(3) 1 d G U P B 2 
H14' H 0.4114 0.9300 0.2306 0.125 Uiso 0.40(3) 1 calc R U P B 2 
C15' C 0.4360(11) 0.8553(17) 0.2789(6) 0.14(2) Uani 0.40(3) 1 d G U P B 2 
H15' H 0.4057 0.8190 0.2731 0.164 Uiso 0.40(3) 1 calc R U P B 2 
C16' C 0.4776(9) 0.8429(14) 0.3129(5) 0.106(15) Uani 0.40(3) 1 d G U P B 2 
H16' H 0.4752 0.7983 0.3300 0.127 Uiso 0.40(3) 1 calc R U P B 2 
C22 C 0.5215(9) 0.6519(10) 0.5997(5) 0.046(8) Uani 0.379(16) 1 d G U P C 1 
C23 C 0.4591(9) 0.6544(9) 0.5959(5) 0.058(9) Uani 0.379(16) 1 d G U P C 1 
H23 H 0.4400 0.6995 0.5866 0.070 Uiso 0.379(16) 1 calc R U P C 1 
C24 C 0.4249(8) 0.5907(12) 0.6059(6) 0.053(9) Uani 0.379(16) 1 d G U P C 1 
H24 H 0.3825 0.5924 0.6033 0.064 Uiso 0.379(16) 1 calc R U P C 1 
C25 C 0.4531(9) 0.5244(11) 0.6196(6) 0.045(8) Uani 0.379(16) 1 d G U P C 1 
C26 C 0.5155(9) 0.5219(11) 0.6234(6) 0.084(11) Uani 0.379(16) 1 d G U P C 1 
H26 H 0.5346 0.4768 0.6328 0.101 Uiso 0.379(16) 1 calc R U P C 1 
C27 C 0.5496(8) 0.5856(12) 0.6135(6) 0.072(9) Uani 0.379(16) 1 d G U P C 1 
H27 H 0.5921 0.5839 0.6161 0.087 Uiso 0.379(16) 1 calc R U P C 1 
C22' C 0.5131(10) 0.6658(13) 0.6032(7) 0.052(4) Uani 0.621(16) 1 d . U P C 2 
C23' C 0.4666(10) 0.6400(12) 0.5772(7) 0.064(6) Uani 0.621(16) 1 d . U P C 2 
H23' H 0.4568 0.6671 0.5514 0.077 Uiso 0.621(16) 1 calc R U P C 2 
C24' C 0.4332(9) 0.5747(11) 0.5877(7) 0.056(5) Uani 0.621(16) 1 d . U P C 2 
H24' H 0.4030 0.5565 0.5685 0.067 Uiso 0.621(16) 1 calc R U P C 2 
C25' C 0.4455(9) 0.5375(12) 0.6267(7) 0.042(4) Uani 0.621(16) 1 d . U P C 2 
C26' C 0.4910(7) 0.5635(9) 0.6528(5) 0.055(4) Uani 0.621(16) 1 d . U P C 2 
H26' H 0.4999 0.5376 0.6792 0.066 Uiso 0.621(16) 1 calc R U P C 2 
C27' C 0.5245(8) 0.6269(11) 0.6417(6) 0.062(5) Uani 0.621(16) 1 d . U P C 2 
H27' H 0.5556 0.6436 0.6606 0.075 Uiso 0.621(16) 1 calc R U P C 2 
C33 C 0.6623(4) 1.0187(4) 0.5991(2) 0.075(5) Uani 0.526(17) 1 d G U P D 1 
C34 C 0.7123(3) 1.0427(4) 0.5733(3) 0.073(5) Uani 0.526(17) 1 d G U P D 1 
C35 C 0.6908(4) 1.0601(4) 0.5304(3) 0.072(7) Uani 0.526(17) 1 d G U P D 1 
C36 C 0.6274(4) 1.0469(5) 0.5297(3) 0.073(8) Uani 0.526(17) 1 d G U P D 1 
C37 C 0.6098(4) 1.0213(5) 0.5722(3) 0.061(6) Uani 0.526(17) 1 d G U P D 1 
C38 C 0.6645(8) 0.9946(7) 0.6468(3) 0.113(11) Uani 0.526(17) 1 d G U P D 1 
H38A H 0.7057 0.9811 0.6547 0.169 Uiso 0.526(17) 1 calc R U P D 1 
H38B H 0.6383 0.9508 0.6512 0.169 Uiso 0.526(17) 1 calc R U P D 1 
H38C H 0.6508 1.0363 0.6654 0.169 Uiso 0.526(17) 1 calc R U P D 1 
C39 C 0.7770(5) 1.0486(7) 0.5887(5) 0.127(13) Uani 0.526(17) 1 d G U P D 1 
H39A H 0.7916 1.1000 0.5839 0.191 Uiso 0.526(17) 1 calc R U P D 1 
H39B H 0.8019 1.0129 0.5723 0.191 Uiso 0.526(17) 1 calc R U P D 1 
H39C H 0.7791 1.0365 0.6200 0.191 Uiso 0.526(17) 1 calc R U P D 1 
C40 C 0.7286(8) 1.0879(6) 0.4922(4) 0.093(9) Uani 0.526(17) 1 d G U P D 1 
H40A H 0.7233 1.1425 0.4888 0.139 Uiso 0.526(17) 1 calc R U P D 1 
H40B H 0.7159 1.0623 0.4654 0.139 Uiso 0.526(17) 1 calc R U P D 1 
H40C H 0.7709 1.0768 0.4979 0.139 Uiso 0.526(17) 1 calc R U P D 1 
C41 C 0.5861(7) 1.0582(8) 0.4907(4) 0.105(10) Uani 0.526(17) 1 d G U P D 1 
H41A H 0.5536 1.0210 0.4917 0.157 Uiso 0.526(17) 1 calc R U P D 1 
H41B H 0.6090 1.0517 0.4636 0.157 Uiso 0.526(17) 1 calc R U P D 1 
H41C H 0.5691 1.1092 0.4916 0.157 Uiso 0.526(17) 1 calc R U P D 1 
C42 C 0.5465(5) 1.0005(8) 0.5862(6) 0.111(11) Uani 0.526(17) 1 d G U P D 1 
H42A H 0.5342 1.0328 0.6107 0.166 Uiso 0.526(17) 1 calc R U P D 1 
H42B H 0.5455 0.9475 0.5954 0.166 Uiso 0.526(17) 1 calc R U P D 1 
H42C H 0.5189 1.0079 0.5616 0.166 Uiso 0.526(17) 1 calc R U P D 1 
C33' C 0.6441(4) 1.0229(4) 0.5940(3) 0.070(5) Uani 0.474(17) 1 d G U P D 2 
C34' C 0.7069(4) 1.0364(4) 0.5867(3) 0.071(5) Uani 0.474(17) 1 d G U P D 2 
C35' C 0.7142(4) 1.0624(4) 0.5424(3) 0.088(10) Uani 0.474(17) 1 d G U P D 2 
C36' C 0.6559(5) 1.0650(4) 0.5224(3) 0.076(9) Uani 0.474(17) 1 d G U P D 2 
C37' C 0.6126(3) 1.0407(5) 0.5543(3) 0.069(8) Uani 0.474(17) 1 d G U P D 2 
C38' C 0.6159(7) 0.9948(7) 0.6365(4) 0.103(11) Uani 0.474(17) 1 d G U P D 2 
H38D H 0.6396 0.9527 0.6481 0.155 Uiso 0.474(17) 1 calc R U P D 2 
H38E H 0.5748 0.9777 0.6308 0.155 Uiso 0.474(17) 1 calc R U P D 2 
H38F H 0.6151 1.0359 0.6579 0.155 Uiso 0.474(17) 1 calc R U P D 2 
C39' C 0.7572(6) 1.0250(8) 0.6200(5) 0.097(10) Uani 0.474(17) 1 d G U P D 2 
H39D H 0.7831 0.9835 0.6105 0.145 Uiso 0.474(17) 1 calc R U P D 2 
H39E H 0.7398 1.0128 0.6486 0.145 Uiso 0.474(17) 1 calc R U P D 2 
H39F H 0.7809 1.0714 0.6224 0.145 Uiso 0.474(17) 1 calc R U P D 2 
C40' C 0.7735(6) 1.0835(7) 0.5205(6) 0.085(9) Uani 0.474(17) 1 d G U P D 2 
H40D H 0.7926 1.1246 0.5369 0.128 Uiso 0.474(17) 1 calc R U P D 2 
H40E H 0.7658 1.1000 0.4905 0.128 Uiso 0.474(17) 1 calc R U P D 2 
H40F H 0.8001 1.0395 0.5202 0.128 Uiso 0.474(17) 1 calc R U P D 2 
C41' C 0.6423(9) 1.0895(7) 0.4755(3) 0.095(10) Uani 0.474(17) 1 d G U P D 2 
H41D H 0.5991 1.0861 0.4702 0.142 Uiso 0.474(17) 1 calc R U P D 2 
H41E H 0.6635 1.0563 0.4551 0.142 Uiso 0.474(17) 1 calc R U P D 2 
H41F H 0.6556 1.1416 0.4712 0.142 Uiso 0.474(17) 1 calc R U P D 2 
C42' C 0.5449(5) 1.0346(8) 0.5472(6) 0.104(11) Uani 0.474(17) 1 d G U P D 2 
H42D H 0.5335 1.0637 0.5213 0.156 Uiso 0.474(17) 1 calc R U P D 2 
H42E H 0.5239 1.0547 0.5728 0.156 Uiso 0.474(17) 1 calc R U P D 2 
H42F H 0.5339 0.9816 0.5430 0.156 Uiso 0.474(17) 1 calc R U P D 2 
C1 C 0.7395(4) 0.8345(6) 0.4660(3) 0.056(2) Uani 1 1 d . . . . . 
C2 C 0.7834(5) 0.8276(8) 0.5032(4) 0.072(3) Uani 1 1 d . . . . . 
C9 C 0.6087(5) 0.8699(7) 0.3518(4) 0.072(3) Uani 1 1 d D . . . . 
C17 C 0.5679(4) 0.8383(6) 0.5464(3) 0.058(3) Uani 1 1 d . . . . . 
H17 H 0.5521 0.8747 0.5267 0.070 Uiso 1 1 calc R U . . . 
C18 C 0.5325(5) 0.7793(7) 0.5585(3) 0.062(3) Uani 1 1 d . . . . . 
H18 H 0.4935 0.7746 0.5463 0.075 Uiso 1 1 calc R U . . . 
C19 C 0.5523(4) 0.7258(6) 0.5884(3) 0.052(2) Uani 1 1 d . . . . . 
C20 C 0.6104(5) 0.7363(6) 0.6039(4) 0.062(3) Uani 1 1 d . . . . . 
H20 H 0.6271 0.7010 0.6238 0.074 Uiso 1 1 calc R U . . . 
C21 C 0.6438(5) 0.7971(6) 0.5906(3) 0.057(3) Uani 1 1 d . . . . . 
H21 H 0.6825 0.8036 0.6029 0.068 Uiso 1 1 calc R U . . . 
C28 C 0.3219(5) 0.3927(7) 0.6346(4) 0.061(3) Uani 1 1 d . . . . . 
H28 H 0.2824 0.3861 0.6236 0.073 Uiso 1 1 calc R U . . . 
C29 C 0.3525(5) 0.4541(6) 0.6218(3) 0.059(3) Uani 1 1 d . . . . . 
H29 H 0.3345 0.4894 0.6025 0.071 Uiso 1 1 calc R U . . . 
C30 C 0.4116(4) 0.4662(6) 0.6371(3) 0.052(2) Uani 1 1 d . . . . . 
C31 C 0.4331(5) 0.4115(6) 0.6649(3) 0.058(3) Uani 1 1 d . . . . . 
H31 H 0.4726 0.4161 0.6763 0.069 Uiso 1 1 calc R U . . . 
C32 C 0.3984(5) 0.3498(6) 0.6767(3) 0.063(3) Uani 1 1 d . . . . . 
H32 H 0.4146 0.3133 0.6962 0.075 Uiso 1 1 calc R U . . . 
C43 C 0.7735(4) 0.8015(5) 0.2686(3) 0.077(5) Uani 0.582(17) 1 d G U P E 1 
C44 C 0.8065(4) 0.7580(6) 0.2986(3) 0.080(5) Uani 0.582(17) 1 d G U P E 1 
C45 C 0.7921(5) 0.6816(5) 0.2917(3) 0.082(8) Uani 0.582(17) 1 d G U P E 1 
C46 C 0.7502(5) 0.6778(6) 0.2574(4) 0.086(8) Uani 0.582(17) 1 d G U P E 1 
C47 C 0.7386(4) 0.7520(8) 0.2431(3) 0.101(9) Uani 0.582(17) 1 d G U P E 1 
C48 C 0.7750(7) 0.8857(7) 0.2645(6) 0.135(13) Uani 0.582(17) 1 d G U P E 1 
H48A H 0.7942 0.8996 0.2368 0.202 Uiso 0.582(17) 1 calc R U P E 1 
H48B H 0.7980 0.9071 0.2889 0.202 Uiso 0.582(17) 1 calc R U P E 1 
H48C H 0.7340 0.9055 0.2652 0.202 Uiso 0.582(17) 1 calc R U P E 1 
C49 C 0.8494(5) 0.7878(11) 0.3321(4) 0.133(13) Uani 0.582(17) 1 d G U P E 1 
H49A H 0.8585 0.7481 0.3534 0.199 Uiso 0.582(17) 1 calc R U P E 1 
H49B H 0.8314 0.8310 0.3471 0.199 Uiso 0.582(17) 1 calc R U P E 1 
H49C H 0.8865 0.8037 0.3176 0.199 Uiso 0.582(17) 1 calc R U P E 1 
C50 C 0.8170(7) 0.6158(9) 0.3164(6) 0.122(12) Uani 0.582(17) 1 d G U P E 1 
H50A H 0.8609 0.6169 0.3151 0.183 Uiso 0.582(17) 1 calc R U P E 1 
H50B H 0.8024 0.5687 0.3034 0.183 Uiso 0.582(17) 1 calc R U P E 1 
H50C H 0.8041 0.6186 0.3470 0.183 Uiso 0.582(17) 1 calc R U P E 1 
C51 C 0.7226(8) 0.6074(9) 0.2393(7) 0.151(15) Uani 0.582(17) 1 d G U P E 1 
H51A H 0.6803 0.6051 0.2477 0.227 Uiso 0.582(17) 1 calc R U P E 1 
H51B H 0.7437 0.5633 0.2509 0.227 Uiso 0.582(17) 1 calc R U P E 1 
H51C H 0.7259 0.6078 0.2073 0.227 Uiso 0.582(17) 1 calc R U P E 1 
C52 C 0.6967(7) 0.7742(13) 0.2072(4) 0.160(15) Uani 0.582(17) 1 d G U P E 1 
H52A H 0.6787 0.7289 0.1944 0.240 Uiso 0.582(17) 1 calc R U P E 1 
H52B H 0.7189 0.8018 0.1846 0.240 Uiso 0.582(17) 1 calc R U P E 1 
H52C H 0.6650 0.8067 0.2190 0.240 Uiso 0.582(17) 1 calc R U P E 1 
C43' C 0.7673(4) 0.7860(6) 0.2603(3) 0.074(6) Uani 0.418(17) 1 d G U P E 2 
C44' C 0.8077(4) 0.7810(6) 0.2957(3) 0.073(6) Uani 0.418(17) 1 d G U P E 2 
C45' C 0.8091(4) 0.7052(7) 0.3098(3) 0.080(10) Uani 0.418(17) 1 d G U P E 2 
C46' C 0.7696(5) 0.6633(5) 0.2831(4) 0.059(8) Uani 0.418(17) 1 d G U P E 2 
C47' C 0.7438(4) 0.7132(7) 0.2525(3) 0.058(8) Uani 0.418(17) 1 d G U P E 2 
C48' C 0.7520(7) 0.8562(9) 0.2353(5) 0.126(16) Uani 0.418(17) 1 d G U P E 2 
H48D H 0.7605 0.8484 0.2042 0.188 Uiso 0.418(17) 1 calc R U P E 2 
H48E H 0.7762 0.8984 0.2462 0.188 Uiso 0.418(17) 1 calc R U P E 2 
H48F H 0.7094 0.8678 0.2391 0.188 Uiso 0.418(17) 1 calc R U P E 2 
C49' C 0.8428(6) 0.8451(10) 0.3149(5) 0.123(16) Uani 0.418(17) 1 d G U P E 2 
H49D H 0.8358 0.8472 0.3465 0.185 Uiso 0.418(17) 1 calc R U P E 2 
H49E H 0.8300 0.8926 0.3015 0.185 Uiso 0.418(17) 1 calc R U P E 2 
H49F H 0.8856 0.8372 0.3094 0.185 Uiso 0.418(17) 1 calc R U P E 2 
C50' C 0.8461(7) 0.6745(12) 0.3467(5) 0.140(18) Uani 0.418(17) 1 d G U P E 2 
H50D H 0.8267 0.6866 0.3746 0.210 Uiso 0.418(17) 1 calc R U P E 2 
H50E H 0.8861 0.6972 0.3459 0.210 Uiso 0.418(17) 1 calc R U P E 2 
H50F H 0.8496 0.6196 0.3437 0.210 Uiso 0.418(17) 1 calc R U P E 2 
C51' C 0.7573(8) 0.5802(7) 0.2867(7) 0.19(2) Uani 0.418(17) 1 d G U P E 2 
H51D H 0.7811 0.5589 0.3107 0.280 Uiso 0.418(17) 1 calc R U P E 2 
H51E H 0.7146 0.5722 0.2925 0.280 Uiso 0.418(17) 1 calc R U P E 2 
H51F H 0.7683 0.5553 0.2592 0.280 Uiso 0.418(17) 1 calc R U P E 2 
C52' C 0.6992(6) 0.6926(12) 0.2178(5) 0.20(3) Uani 0.418(17) 1 d G U P E 2 
H52D H 0.6885 0.7377 0.2010 0.296 Uiso 0.418(17) 1 calc R U P E 2 
H52E H 0.7168 0.6548 0.1983 0.296 Uiso 0.418(17) 1 calc R U P E 2 
H52F H 0.6631 0.6717 0.2315 0.296 Uiso 0.418(17) 1 calc R U P E 2 
  
  
_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 N3 2.110(8) . ? 
Ir1 B2 2.117(12) . ? 
Ir1 C35 2.153(7) . ? 
Ir1 C36 2.188(7) . ? 
Ir1 C34 2.202(7) . ? 
Ir1 C37 2.256(7) . ? 
Ir1 C33 2.265(7) . ? 
Ir1 C33' 2.284(7) . ? 
Ir1 C34' 2.293(7) . ? 
Ir1 C37' 2.293(7) . ? 
Ir1 C35' 2.306(7) . ? 
Ir1 C36' 2.306(7) . ? 
Ir2 B10 2.118(13) . ? 
Ir2 N4 2.118(8) 5_666 ? 
Ir2 C47' 2.135(8) . ? 
Ir2 C44 2.159(7) . ? 
Ir2 C46' 2.190(8) . ? 
Ir2 C43' 2.192(7) . ? 
Ir2 C43 2.194(7) . ? 
Ir2 C45 2.237(8) . ? 
Ir2 C45' 2.277(9) . ? 
Ir2 C44' 2.278(8) . ? 
Ir2 C47 2.292(8) . ? 
Ir2 C46 2.317(8) . ? 
S1 C2 1.729(13) . ? 
S2 C9 1.749(12) . ? 
N1 C2 1.295(15) . ? 
N1 C3 1.454(17) . ? 
N1 C3' 1.461(14) . ? 
N3 C21 1.324(13) . ? 
N3 C17 1.371(12) . ? 
N4 C32 1.323(13) . ? 
N4 C28 1.329(13) . ? 
N4 Ir2 2.118(8) 5_666 ? 
C3 C8 1.382(19) . ? 
C3 C4 1.396(19) . ? 
C4 C5 1.42(6) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.41(2) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.38(2) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.44(5) . ? 
C7 H7 0.9500 . ? 
C8 H8 0.9500 . ? 
C3' C8' 1.398(12) . ? 
C3' C4' 1.398(12) . ? 
C4' C5' 1.398(12) . ? 
C4' H4' 0.9500 . ? 
C5' C6' 1.398(12) . ? 
C5' H5' 0.9500 . ? 
C6' C7' 1.398(12) . ? 
C6' H6' 0.9500 . ? 
C7' C8' 1.398(12) . ? 
C7' H7' 0.9500 . ? 
C8' H8' 0.9500 . ? 
B2 C1 1.767(16) . ? 
B2 B8 1.769(16) . ? 
B2 B3 1.795(16) . ? 
B2 B7 1.803(16) . ? 
B2 B6 1.836(17) . ? 
B3 C1 1.669(17) . ? 
B3 B8 1.745(18) . ? 
B3 B9 1.776(17) . ? 
B3 B4 1.81(2) . ? 
B3 H3 1.1200 . ? 
B4 C1 1.714(16) . ? 
B4 B5 1.74(2) . ? 
B4 B9 1.749(19) . ? 
B4 B10 1.795(18) . ? 
B4 H4A 1.1200 . ? 
B5 C1 1.745(17) . ? 
B5 B11 1.764(19) . ? 
B5 B10 1.789(18) . ? 
B5 B6 1.791(18) . ? 
B5 H5A 1.1200 . ? 
B6 C1 1.692(15) . ? 
B6 B7 1.778(18) . ? 
B6 B11 1.778(16) . ? 
B6 H6A 1.1200 . ? 
B7 C12 1.725(15) . ? 
B7 B8 1.756(16) . ? 
B7 B11 1.775(19) . ? 
B7 H7A 1.1200 . ? 
B8 C12 1.707(17) . ? 
B8 B9 1.789(17) . ? 
B8 H8A 1.1200 . ? 
B9 C12 1.674(15) . ? 
B9 B10 1.810(18) . ? 
B9 H9 1.1200 . ? 
B10 C12 1.742(16) . ? 
B10 B11 1.796(16) . ? 
B11 C12 1.684(16) . ? 
B11 H11 1.1200 . ? 
C12 C9 1.524(15) . ? 
N2 C9 1.312(16) . ? 
N2 C10 1.443(18) . ? 
C10 C16 1.384(18) . ? 
C10 C11 1.400(18) . ? 
C11 C13 1.382(18) . ? 
C11 H11A 0.9500 . ? 
C13 C14 1.395(19) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.388(18) . ? 
C14 H14 0.9500 . ? 
C15 C16 1.42(4) . ? 
C15 H15 0.9500 . ? 
C16 H16 0.9500 . ? 
N2' C9 1.264(18) . ? 
N2' C10' 1.38(3) . ? 
C10' C16' 1.411(3) . ? 
C10' C11' 1.411(3) . ? 
C11' C13' 1.411(3) . ? 
C11' H11' 0.9500 . ? 
C13' C14' 1.411(3) . ? 
C13' H13' 0.9500 . ? 
C14' C15' 1.411(3) . ? 
C14' H14' 0.9500 . ? 
C15' C16' 1.411(3) . ? 
C15' H15' 0.9500 . ? 
C16' H16' 0.9500 . ? 
C22 C23 1.397(3) . ? 
C22 C27 1.397(3) . ? 
C22 C19 1.519(19) . ? 
C23 C24 1.397(3) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.397(3) . ? 
C24 H24 0.9500 . ? 
C25 C26 1.397(3) . ? 
C25 C30 1.48(2) . ? 
C26 C27 1.397(3) . ? 
C26 H26 0.9500 . ? 
C27 H27 0.9500 . ? 
C22' C23' 1.39(3) . ? 
C22' C27' 1.39(2) . ? 
C22' C19 1.45(2) . ? 
C23' C24' 1.41(3) . ? 
C23' H23' 0.9500 . ? 
C24' C25' 1.39(3) . ? 
C24' H24' 0.9500 . ? 
C25' C26' 1.37(2) . ? 
C25' C30 1.51(2) . ? 
C26' C27' 1.39(2) . ? 
C26' H26' 0.9500 . ? 
C27' H27' 0.9500 . ? 
C33 C37 1.432(4) . ? 
C33 C34 1.432(4) . ? 
C33 C38 1.522(4) . ? 
C34 C35 1.432(4) . ? 
C34 C39 1.522(4) . ? 
C35 C36 1.432(4) . ? 
C35 C40 1.522(4) . ? 
C36 C37 1.432(4) . ? 
C36 C41 1.522(4) . ? 
C37 C42 1.522(4) . ? 
C38 H38A 0.9800 . ? 
C38 H38B 0.9800 . ? 
C38 H38C 0.9800 . ? 
C39 H39A 0.9800 . ? 
C39 H39B 0.9800 . ? 
C39 H39C 0.9800 . ? 
C40 H40A 0.9800 . ? 
C40 H40B 0.9800 . ? 
C40 H40C 0.9800 . ? 
C41 H41A 0.9800 . ? 
C41 H41B 0.9800 . ? 
C41 H41C 0.9800 . ? 
C42 H42A 0.9800 . ? 
C42 H42B 0.9800 . ? 
C42 H42C 0.9800 . ? 
C33' C34' 1.439(4) . ? 
C33' C37' 1.439(4) . ? 
C33' C38' 1.529(4) . ? 
C34' C35' 1.439(4) . ? 
C34' C39' 1.529(4) . ? 
C35' C36' 1.439(4) . ? 
C35' C40' 1.529(4) . ? 
C36' C37' 1.439(4) . ? 
C36' C41' 1.529(4) . ? 
C37' C42' 1.529(4) . ? 
C38' H38D 0.9800 . ? 
C38' H38E 0.9800 . ? 
C38' H38F 0.9800 . ? 
C39' H39D 0.9800 . ? 
C39' H39E 0.9800 . ? 
C39' H39F 0.9800 . ? 
C40' H40D 0.9800 . ? 
C40' H40E 0.9800 . ? 
C40' H40F 0.9800 . ? 
C41' H41D 0.9800 . ? 
C41' H41E 0.9800 . ? 
C41' H41F 0.9800 . ? 
C42' H42D 0.9800 . ? 
C42' H42E 0.9800 . ? 
C42' H42F 0.9800 . ? 
C1 C2 1.507(15) . ? 
C17 C18 1.361(14) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.390(14) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.392(14) . ? 
C20 C21 1.372(14) . ? 
C20 H20 0.9500 . ? 
C21 H21 0.9500 . ? 
C28 C29 1.342(15) . ? 
C28 H28 0.9500 . ? 
C29 C30 1.415(14) . ? 
C29 H29 0.9500 . ? 
C30 C31 1.376(14) . ? 
C31 C32 1.388(14) . ? 
C31 H31 0.9500 . ? 
C32 H32 0.9500 . ? 
C43 C44 1.408(5) . ? 
C43 C47 1.408(5) . ? 
C43 C48 1.497(5) . ? 
C44 C45 1.408(5) . ? 
C44 C49 1.497(5) . ? 
C45 C46 1.408(5) . ? 
C45 C50 1.497(5) . ? 
C46 C47 1.408(5) . ? 
C46 C51 1.497(5) . ? 
C47 C52 1.497(5) . ? 
C48 H48A 0.9800 . ? 
C48 H48B 0.9800 . ? 
C48 H48C 0.9800 . ? 
C49 H49A 0.9800 . ? 
C49 H49B 0.9800 . ? 
C49 H49C 0.9800 . ? 
C50 H50A 0.9800 . ? 
C50 H50B 0.9800 . ? 
C50 H50C 0.9800 . ? 
C51 H51A 0.9800 . ? 
C51 H51B 0.9800 . ? 
C51 H51C 0.9800 . ? 
C52 H52A 0.9800 . ? 
C52 H52B 0.9800 . ? 
C52 H52C 0.9800 . ? 
C43' C47' 1.412(5) . ? 
C43' C44' 1.412(5) . ? 
C43' C48' 1.501(5) . ? 
C44' C45' 1.412(5) . ? 
C44' C49' 1.501(5) . ? 
C45' C46' 1.412(5) . ? 
C45' C50' 1.501(5) . ? 
C46' C47' 1.412(5) . ? 
C46' C51' 1.501(5) . ? 
C47' C52' 1.501(5) . ? 
C48' H48D 0.9800 . ? 
C48' H48E 0.9800 . ? 
C48' H48F 0.9800 . ? 
C49' H49D 0.9800 . ? 
C49' H49E 0.9800 . ? 
C49' H49F 0.9800 . ? 
C50' H50D 0.9800 . ? 
C50' H50E 0.9800 . ? 
C50' H50F 0.9800 . ? 
C51' H51D 0.9800 . ? 
C51' H51E 0.9800 . ? 
C51' H51F 0.9800 . ? 
C52' H52D 0.9800 . ? 
C52' H52E 0.9800 . ? 
C52' H52F 0.9800 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N3 Ir1 B2 89.6(4) . . ? 
N3 Ir1 C35 154.0(3) . . ? 
B2 Ir1 C35 103.1(4) . . ? 
N3 Ir1 C36 117.2(4) . . ? 
B2 Ir1 C36 101.2(4) . . ? 
C35 Ir1 C36 38.51(14) . . ? 
N3 Ir1 C34 135.0(3) . . ? 
B2 Ir1 C34 135.4(4) . . ? 
C35 Ir1 C34 38.37(14) . . ? 
C36 Ir1 C34 63.7(2) . . ? 
N3 Ir1 C37 91.1(3) . . ? 
B2 Ir1 C37 130.6(4) . . ? 
C35 Ir1 C37 63.3(2) . . ? 
C36 Ir1 C37 37.55(13) . . ? 
C34 Ir1 C37 62.6(2) . . ? 
N3 Ir1 C33 99.9(3) . . ? 
B2 Ir1 C33 163.7(4) . . ? 
C35 Ir1 C33 63.2(2) . . ? 
C36 Ir1 C33 62.7(2) . . ? 
C34 Ir1 C33 37.37(14) . . ? 
C37 Ir1 C33 36.93(13) . . ? 
N3 Ir1 C33' 97.0(3) . . ? 
B2 Ir1 C33' 155.0(4) . . ? 
N3 Ir1 C34' 124.0(3) . . ? 
B2 Ir1 C34' 146.3(4) . . ? 
C33' Ir1 C34' 36.64(13) . . ? 
N3 Ir1 C37' 102.8(3) . . ? 
B2 Ir1 C37' 118.4(4) . . ? 
C33' Ir1 C37' 36.64(12) . . ? 
C34' Ir1 C37' 61.01(19) . . ? 
N3 Ir1 C35' 157.9(3) . . ? 
B2 Ir1 C35' 111.0(4) . . ? 
C33' Ir1 C35' 60.9(2) . . ? 
C34' Ir1 C35' 36.46(13) . . ? 
C37' Ir1 C35' 60.8(2) . . ? 
N3 Ir1 C36' 136.0(4) . . ? 
B2 Ir1 C36' 98.0(4) . . ? 
C33' Ir1 C36' 60.94(19) . . ? 
C34' Ir1 C36' 60.8(2) . . ? 
C37' Ir1 C36' 36.46(13) . . ? 
C35' Ir1 C36' 36.35(13) . . ? 
B10 Ir2 N4 88.9(4) . 5_666 ? 
B10 Ir2 C47' 161.8(4) . . ? 
N4 Ir2 C47' 106.3(4) 5_666 . ? 
B10 Ir2 C44 102.3(4) . . ? 
N4 Ir2 C44 135.8(4) 5_666 . ? 
B10 Ir2 C46' 135.1(5) . . ? 
N4 Ir2 C46' 89.6(3) 5_666 . ? 
C47' Ir2 C46' 38.08(16) . . ? 
B10 Ir2 C43' 126.5(4) . . ? 
N4 Ir2 C43' 144.3(4) 5_666 . ? 
C47' Ir2 C43' 38.06(16) . . ? 
C46' Ir2 C43' 62.8(2) . . ? 
B10 Ir2 C43 116.0(4) . . ? 
N4 Ir2 C43 154.5(4) 5_666 . ? 
C44 Ir2 C43 37.74(16) . . ? 
B10 Ir2 C45 122.3(5) . . ? 
N4 Ir2 C45 101.2(3) 5_666 . ? 
C44 Ir2 C45 37.32(15) . . ? 
C43 Ir2 C45 61.9(2) . . ? 
B10 Ir2 C45' 103.5(4) . . ? 
N4 Ir2 C45' 110.1(4) 5_666 . ? 
C47' Ir2 C45' 62.3(2) . . ? 
C46' Ir2 C45' 36.79(15) . . ? 
C43' Ir2 C45' 61.5(2) . . ? 
B10 Ir2 C44' 99.5(4) . . ? 
N4 Ir2 C44' 146.2(4) 5_666 . ? 
C47' Ir2 C44' 62.2(2) . . ? 
C46' Ir2 C44' 61.5(2) . . ? 
C43' Ir2 C44' 36.76(15) . . ? 
C45' Ir2 C44' 36.11(14) . . ? 
B10 Ir2 C47 151.1(5) . . ? 
N4 Ir2 C47 119.6(4) 5_666 . ? 
C44 Ir2 C47 61.5(2) . . ? 
C43 Ir2 C47 36.51(15) . . ? 
C45 Ir2 C47 60.4(2) . . ? 
B10 Ir2 C46 158.3(5) . . ? 
N4 Ir2 C46 94.3(3) 5_666 . ? 
C44 Ir2 C46 61.1(2) . . ? 
C43 Ir2 C46 60.6(2) . . ? 
C45 Ir2 C46 35.97(14) . . ? 
C47 Ir2 C46 35.57(15) . . ? 
C2 S1 Ir1 109.7(4) . . ? 
C9 S2 Ir2 110.6(4) . . ? 
C2 N1 C3 114.5(15) . . ? 
C2 N1 C3' 119.7(13) . . ? 
C21 N3 C17 116.0(9) . . ? 
C21 N3 Ir1 124.3(6) . . ? 
C17 N3 Ir1 119.6(7) . . ? 
C32 N4 C28 117.8(9) . . ? 
C32 N4 Ir2 121.7(7) . 5_666 ? 
C28 N4 Ir2 120.1(7) . 5_666 ? 
C8 C3 C4 111(3) . . ? 
C8 C3 N1 142(2) . . ? 
C4 C3 N1 107(2) . . ? 
C3 C4 C5 133(3) . . ? 
C3 C4 H4 113.7 . . ? 
C5 C4 H4 113.7 . . ? 
C6 C5 C4 107(4) . . ? 
C6 C5 H5 126.4 . . ? 
C4 C5 H5 126.4 . . ? 
C7 C6 C5 128(4) . . ? 
C7 C6 H6 116.0 . . ? 
C5 C6 H6 116.0 . . ? 
C6 C7 C8 114(3) . . ? 
C6 C7 H7 123.1 . . ? 
C8 C7 H7 123.1 . . ? 
C3 C8 C7 125(2) . . ? 
C3 C8 H8 117.6 . . ? 
C7 C8 H8 117.6 . . ? 
C8' C3' C4' 120.0 . . ? 
C8' C3' N1 129.7(15) . . ? 
C4' C3' N1 110.1(15) . . ? 
C5' C4' C3' 120.0 . . ? 
C5' C4' H4' 120.0 . . ? 
C3' C4' H4' 120.0 . . ? 
C6' C5' C4' 120.0 . . ? 
C6' C5' H5' 120.0 . . ? 
C4' C5' H5' 120.0 . . ? 
C5' C6' C7' 120.0 . . ? 
C5' C6' H6' 120.0 . . ? 
C7' C6' H6' 120.0 . . ? 
C6' C7' C8' 120.0 . . ? 
C6' C7' H7' 120.0 . . ? 
C8' C7' H7' 120.0 . . ? 
C3' C8' C7' 120.0 . . ? 
C3' C8' H8' 120.0 . . ? 
C7' C8' H8' 120.0 . . ? 
C1 B2 B8 100.0(8) . . ? 
C1 B2 B3 55.9(7) . . ? 
B8 B2 B3 58.6(7) . . ? 
C1 B2 B7 100.3(8) . . ? 
B8 B2 B7 58.9(6) . . ? 
B3 B2 B7 104.4(8) . . ? 
C1 B2 B6 56.0(6) . . ? 
B8 B2 B6 103.9(8) . . ? 
B3 B2 B6 102.5(8) . . ? 
B7 B2 B6 58.5(7) . . ? 
C1 B2 Ir1 115.9(6) . . ? 
B8 B2 Ir1 134.8(8) . . ? 
B3 B2 Ir1 121.0(7) . . ? 
B7 B2 Ir1 132.4(7) . . ? 
B6 B2 Ir1 118.4(7) . . ? 
C1 B3 B8 105.1(8) . . ? 
C1 B3 B9 104.3(9) . . ? 
B8 B3 B9 61.1(7) . . ? 
C1 B3 B2 61.2(6) . . ? 
B8 B3 B2 60.0(7) . . ? 
B9 B3 B2 110.4(8) . . ? 
C1 B3 B4 59.0(7) . . ? 
B8 B3 B4 107.6(9) . . ? 
B9 B3 B4 58.5(7) . . ? 
B2 B3 B4 111.1(9) . . ? 
C1 B3 H3 124.4 . . ? 
B8 B3 H3 122.6 . . ? 
B9 B3 H3 122.3 . . ? 
B2 B3 H3 118.8 . . ? 
B4 B3 H3 121.4 . . ? 
C1 B4 B5 60.7(7) . . ? 
C1 B4 B9 103.5(9) . . ? 
B5 B4 B9 108.5(9) . . ? 
C1 B4 B10 107.7(8) . . ? 
B5 B4 B10 60.8(7) . . ? 
B9 B4 B10 61.4(7) . . ? 
C1 B4 B3 56.5(7) . . ? 
B5 B4 B3 108.0(9) . . ? 
B9 B4 B3 59.9(8) . . ? 
B10 B4 B3 110.1(9) . . ? 
C1 B4 H4A 124.6 . . ? 
B5 B4 H4A 120.7 . . ? 
B9 B4 H4A 122.7 . . ? 
B10 B4 H4A 119.9 . . ? 
B3 B4 H4A 122.0 . . ? 
B4 B5 C1 59.0(7) . . ? 
B4 B5 B11 107.5(9) . . ? 
C1 B5 B11 103.0(9) . . ? 
B4 B5 B10 61.2(7) . . ? 
C1 B5 B10 106.6(9) . . ? 
B11 B5 B10 60.7(7) . . ? 
B4 B5 B6 107.4(9) . . ? 
C1 B5 B6 57.2(6) . . ? 
B11 B5 B6 60.0(7) . . ? 
B10 B5 B6 110.2(9) . . ? 
B4 B5 H5A 121.5 . . ? 
C1 B5 H5A 125.4 . . ? 
B11 B5 H5A 123.2 . . ? 
B10 B5 H5A 120.1 . . ? 
B6 B5 H5A 121.5 . . ? 
C1 B6 B7 104.4(8) . . ? 
C1 B6 B11 104.5(8) . . ? 
B7 B6 B11 59.9(7) . . ? 
C1 B6 B5 60.1(7) . . ? 
B7 B6 B5 107.9(8) . . ? 
B11 B6 B5 59.2(7) . . ? 
C1 B6 B2 59.9(6) . . ? 
B7 B6 B2 59.8(7) . . ? 
B11 B6 B2 108.9(8) . . ? 
B5 B6 B2 111.0(8) . . ? 
C1 B6 H6A 124.4 . . ? 
B7 B6 H6A 123.1 . . ? 
B11 B6 H6A 122.8 . . ? 
B5 B6 H6A 120.4 . . ? 
B2 B6 H6A 119.8 . . ? 
C12 B7 B8 58.7(7) . . ? 
C12 B7 B11 57.5(7) . . ? 
B8 B7 B11 107.0(8) . . ? 
C12 B7 B6 103.3(9) . . ? 
B8 B7 B6 106.9(8) . . ? 
B11 B7 B6 60.1(7) . . ? 
C12 B7 B2 105.9(8) . . ? 
B8 B7 B2 59.6(7) . . ? 
B11 B7 B2 110.6(9) . . ? 
B6 B7 B2 61.7(6) . . ? 
C12 B7 H7A 125.4 . . ? 
B8 B7 H7A 122.5 . . ? 
B11 B7 H7A 121.3 . . ? 
B6 B7 H7A 122.8 . . ? 
B2 B7 H7A 120.4 . . ? 
C12 B8 B3 104.2(9) . . ? 
C12 B8 B7 59.7(7) . . ? 
B3 B8 B7 108.6(9) . . ? 
C12 B8 B2 108.2(8) . . ? 
B3 B8 B2 61.4(7) . . ? 
B7 B8 B2 61.5(6) . . ? 
C12 B8 B9 57.2(6) . . ? 
B3 B8 B9 60.3(7) . . ? 
B7 B8 B9 107.9(9) . . ? 
B2 B8 B9 111.0(9) . . ? 
C12 B8 H8A 124.5 . . ? 
B3 B8 H8A 122.4 . . ? 
B7 B8 H8A 121.0 . . ? 
B2 B8 H8A 119.3 . . ? 
B9 B8 H8A 121.5 . . ? 
C12 B9 B4 104.8(9) . . ? 
C12 B9 B3 104.2(8) . . ? 
B4 B9 B3 61.7(8) . . ? 
C12 B9 B8 58.9(6) . . ? 
B4 B9 B8 108.2(9) . . ? 
B3 B9 B8 58.6(7) . . ? 
C12 B9 B10 59.8(6) . . ? 
B4 B9 B10 60.6(7) . . ? 
B3 B9 B10 110.9(9) . . ? 
B8 B9 B10 110.2(8) . . ? 
C12 B9 H9 125.1 . . ? 
B4 B9 H9 122.0 . . ? 
B3 B9 H9 121.8 . . ? 
B8 B9 H9 121.4 . . ? 
B10 B9 H9 119.3 . . ? 
C12 B10 B5 101.2(8) . . ? 
C12 B10 B4 100.1(9) . . ? 
B5 B10 B4 58.1(8) . . ? 
C12 B10 B11 56.8(6) . . ? 
B5 B10 B11 58.9(7) . . ? 
B4 B10 B11 103.7(8) . . ? 
C12 B10 B9 56.2(6) . . ? 
B5 B10 B9 103.8(9) . . ? 
B4 B10 B9 58.1(8) . . ? 
B11 B10 B9 103.2(8) . . ? 
C12 B10 Ir2 117.5(7) . . ? 
B5 B10 Ir2 132.0(8) . . ? 
B4 B10 Ir2 132.4(7) . . ? 
B11 B10 Ir2 120.5(7) . . ? 
B9 B10 Ir2 120.6(7) . . ? 
C12 B11 B5 104.6(8) . . ? 
C12 B11 B7 59.8(7) . . ? 
B5 B11 B7 109.2(9) . . ? 
C12 B11 B6 105.0(8) . . ? 
B5 B11 B6 60.7(7) . . ? 
B7 B11 B6 60.0(7) . . ? 
C12 B11 B10 60.0(6) . . ? 
B5 B11 B10 60.3(7) . . ? 
B7 B11 B10 111.6(8) . . ? 
B6 B11 B10 110.4(9) . . ? 
C12 B11 H11 124.8 . . ? 
B5 B11 H11 122.4 . . ? 
B7 B11 H11 119.9 . . ? 
B6 B11 H11 121.8 . . ? 
B10 B11 H11 119.2 . . ? 
C9 C12 B9 117.2(9) . . ? 
C9 C12 B11 117.7(9) . . ? 
B9 C12 B11 114.5(9) . . ? 
C9 C12 B8 118.7(9) . . ? 
B9 C12 B8 63.9(7) . . ? 
B11 C12 B8 113.7(8) . . ? 
C9 C12 B7 118.5(8) . . ? 
B9 C12 B7 114.9(8) . . ? 
B11 C12 B7 62.7(7) . . ? 
B8 C12 B7 61.6(7) . . ? 
C9 C12 B10 113.8(9) . . ? 
B9 C12 B10 63.9(7) . . ? 
B11 C12 B10 63.2(7) . . ? 
B8 C12 B10 117.8(8) . . ? 
B7 C12 B10 116.9(8) . . ? 
C9 N2 C10 119.4(18) . . ? 
C16 C10 C11 117(2) . . ? 
C16 C10 N2 119(2) . . ? 
C11 C10 N2 123(2) . . ? 
C13 C11 C10 122(3) . . ? 
C13 C11 H11A 119.1 . . ? 
C10 C11 H11A 119.1 . . ? 
C11 C13 C14 116(3) . . ? 
C11 C13 H13 121.8 . . ? 
C14 C13 H13 121.8 . . ? 
C15 C14 C13 127(3) . . ? 
C15 C14 H14 116.6 . . ? 
C13 C14 H14 116.6 . . ? 
C14 C15 C16 112(3) . . ? 
C14 C15 H15 123.9 . . ? 
C16 C15 H15 123.9 . . ? 
C10 C16 C15 125(3) . . ? 
C10 C16 H16 117.4 . . ? 
C15 C16 H16 117.4 . . ? 
C9 N2' C10' 112(2) . . ? 
N2' C10' C16' 119.2(15) . . ? 
N2' C10' C11' 119.7(15) . . ? 
C16' C10' C11' 120.0 . . ? 
C13' C11' C10' 120.0 . . ? 
C13' C11' H11' 120.0 . . ? 
C10' C11' H11' 120.0 . . ? 
C11' C13' C14' 120.0 . . ? 
C11' C13' H13' 120.0 . . ? 
C14' C13' H13' 120.0 . . ? 
C15' C14' C13' 120.0 . . ? 
C15' C14' H14' 120.0 . . ? 
C13' C14' H14' 120.0 . . ? 
C14' C15' C16' 120.0 . . ? 
C14' C15' H15' 120.0 . . ? 
C16' C15' H15' 120.0 . . ? 
C10' C16' C15' 120.0 . . ? 
C10' C16' H16' 120.0 . . ? 
C15' C16' H16' 120.0 . . ? 
C23 C22 C27 120.0 . . ? 
C23 C22 C19 113.9(11) . . ? 
C27 C22 C19 126.1(11) . . ? 
C24 C23 C22 120.0 . . ? 
C24 C23 H23 120.0 . . ? 
C22 C23 H23 120.0 . . ? 
C25 C24 C23 120.0 . . ? 
C25 C24 H24 120.0 . . ? 
C23 C24 H24 120.0 . . ? 
C24 C25 C26 120.0 . . ? 
C24 C25 C30 114.3(11) . . ? 
C26 C25 C30 124.7(11) . . ? 
C27 C26 C25 120.0 . . ? 
C27 C26 H26 120.0 . . ? 
C25 C26 H26 120.0 . . ? 
C26 C27 C22 120.0 . . ? 
C26 C27 H27 120.0 . . ? 
C22 C27 H27 120.0 . . ? 
C23' C22' C27' 117.5(17) . . ? 
C23' C22' C19 121.0(16) . . ? 
C27' C22' C19 121.2(16) . . ? 
C22' C23' C24' 122.3(18) . . ? 
C22' C23' H23' 118.9 . . ? 
C24' C23' H23' 118.9 . . ? 
C25' C24' C23' 118.6(17) . . ? 
C25' C24' H24' 120.7 . . ? 
C23' C24' H24' 120.7 . . ? 
C26' C25' C24' 119.1(16) . . ? 
C26' C25' C30 122.0(15) . . ? 
C24' C25' C30 118.7(16) . . ? 
C25' C26' C27' 121.8(16) . . ? 
C25' C26' H26' 119.1 . . ? 
C27' C26' H26' 119.1 . . ? 
C22' C27' C26' 120.6(16) . . ? 
C22' C27' H27' 119.7 . . ? 
C26' C27' H27' 119.7 . . ? 
C37 C33 C34 108.0 . . ? 
C37 C33 C38 126.0 . . ? 
C34 C33 C38 126.0 . . ? 
C37 C33 Ir1 71.2(2) . . ? 
C34 C33 Ir1 68.9(2) . . ? 
C38 C33 Ir1 125.4(2) . . ? 
C35 C34 C33 108.0 . . ? 
C35 C34 C39 126.0 . . ? 
C33 C34 C39 126.0 . . ? 
C35 C34 Ir1 69.0(3) . . ? 
C33 C34 Ir1 73.7(2) . . ? 
C39 C34 Ir1 122.9(2) . . ? 
C34 C35 C36 108.0 . . ? 
C34 C35 C40 126.0 . . ? 
C36 C35 C40 126.0 . . ? 
C34 C35 Ir1 72.6(3) . . ? 
C36 C35 Ir1 72.1(3) . . ? 
C40 C35 Ir1 121.1(2) . . ? 
C37 C36 C35 108.0 . . ? 
C37 C36 C41 126.0 . . ? 
C35 C36 C41 126.0 . . ? 
C37 C36 Ir1 73.8(3) . . ? 
C35 C36 Ir1 69.4(3) . . ? 
C41 C36 Ir1 122.4(2) . . ? 
C36 C37 C33 108.0 . . ? 
C36 C37 C42 126.0 . . ? 
C33 C37 C42 126.0 . . ? 
C36 C37 Ir1 68.6(2) . . ? 
C33 C37 Ir1 71.8(3) . . ? 
C42 C37 Ir1 125.1(2) . . ? 
C33 C38 H38A 109.5 . . ? 
C33 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
C33 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
C34 C39 H39A 109.5 . . ? 
C34 C39 H39B 109.5 . . ? 
H39A C39 H39B 109.5 . . ? 
C34 C39 H39C 109.5 . . ? 
H39A C39 H39C 109.5 . . ? 
H39B C39 H39C 109.5 . . ? 
C35 C40 H40A 109.5 . . ? 
C35 C40 H40B 109.5 . . ? 
H40A C40 H40B 109.5 . . ? 
C35 C40 H40C 109.5 . . ? 
H40A C40 H40C 109.5 . . ? 
H40B C40 H40C 109.5 . . ? 
C36 C41 H41A 109.5 . . ? 
C36 C41 H41B 109.5 . . ? 
H41A C41 H41B 109.5 . . ? 
C36 C41 H41C 109.5 . . ? 
H41A C41 H41C 109.5 . . ? 
H41B C41 H41C 109.5 . . ? 
C37 C42 H42A 109.5 . . ? 
C37 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
C37 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
C34' C33' C37' 108.0 . . ? 
C34' C33' C38' 126.0 . . ? 
C37' C33' C38' 126.0 . . ? 
C34' C33' Ir1 72.0(2) . . ? 
C37' C33' Ir1 72.0(2) . . ? 
C38' C33' Ir1 121.7(2) . . ? 
C35' C34' C33' 108.0 . . ? 
C35' C34' C39' 126.0 . . ? 
C33' C34' C39' 126.0 . . ? 
C35' C34' Ir1 72.3(2) . . ? 
C33' C34' Ir1 71.4(2) . . ? 
C39' C34' Ir1 122.1(2) . . ? 
C34' C35' C36' 108.0 . . ? 
C34' C35' C40' 126.0 . . ? 
C36' C35' C40' 126.0 . . ? 
C34' C35' Ir1 71.3(2) . . ? 
C36' C35' Ir1 71.8(2) . . ? 
C40' C35' Ir1 122.6(2) . . ? 
C35' C36' C37' 108.0 . . ? 
C35' C36' C41' 126.0 . . ? 
C37' C36' C41' 126.0 . . ? 
C35' C36' Ir1 71.8(2) . . ? 
C37' C36' Ir1 71.3(2) . . ? 
C41' C36' Ir1 122.6(2) . . ? 
C36' C37' C33' 108.0 . . ? 
C36' C37' C42' 126.0 . . ? 
C33' C37' C42' 126.0 . . ? 
C36' C37' Ir1 72.3(2) . . ? 
C33' C37' Ir1 71.4(2) . . ? 
C42' C37' Ir1 122.1(2) . . ? 
C33' C38' H38D 109.5 . . ? 
C33' C38' H38E 109.5 . . ? 
H38D C38' H38E 109.5 . . ? 
C33' C38' H38F 109.5 . . ? 
H38D C38' H38F 109.5 . . ? 
H38E C38' H38F 109.5 . . ? 
C34' C39' H39D 109.5 . . ? 
C34' C39' H39E 109.5 . . ? 
H39D C39' H39E 109.5 . . ? 
C34' C39' H39F 109.5 . . ? 
H39D C39' H39F 109.5 . . ? 
H39E C39' H39F 109.5 . . ? 
C35' C40' H40D 109.5 . . ? 
C35' C40' H40E 109.5 . . ? 
H40D C40' H40E 109.5 . . ? 
C35' C40' H40F 109.5 . . ? 
H40D C40' H40F 109.5 . . ? 
H40E C40' H40F 109.5 . . ? 
C36' C41' H41D 109.5 . . ? 
C36' C41' H41E 109.5 . . ? 
H41D C41' H41E 109.5 . . ? 
C36' C41' H41F 109.5 . . ? 
H41D C41' H41F 109.5 . . ? 
H41E C41' H41F 109.5 . . ? 
C37' C42' H42D 109.5 . . ? 
C37' C42' H42E 109.5 . . ? 
H42D C42' H42E 109.5 . . ? 
C37' C42' H42F 109.5 . . ? 
H42D C42' H42F 109.5 . . ? 
H42E C42' H42F 109.5 . . ? 
C2 C1 B3 114.8(9) . . ? 
C2 C1 B6 119.4(9) . . ? 
B3 C1 B6 114.9(8) . . ? 
C2 C1 B4 118.1(9) . . ? 
B3 C1 B4 64.5(8) . . ? 
B6 C1 B4 113.3(8) . . ? 
C2 C1 B5 120.9(10) . . ? 
B3 C1 B5 114.3(8) . . ? 
B6 C1 B5 62.8(7) . . ? 
B4 C1 B5 60.4(8) . . ? 
C2 C1 B2 113.6(9) . . ? 
B3 C1 B2 62.9(7) . . ? 
B6 C1 B2 64.1(7) . . ? 
B4 C1 B2 117.1(8) . . ? 
B5 C1 B2 116.7(8) . . ? 
N1 C2 C1 118.5(11) . . ? 
N1 C2 S1 125.2(9) . . ? 
C1 C2 S1 116.3(8) . . ? 
N2' C9 C12 119.3(17) . . ? 
N2 C9 C12 116.5(13) . . ? 
N2' C9 S2 123.0(18) . . ? 
N2 C9 S2 127.0(12) . . ? 
C12 C9 S2 114.5(8) . . ? 
C18 C17 N3 122.7(10) . . ? 
C18 C17 H17 118.7 . . ? 
N3 C17 H17 118.7 . . ? 
C17 C18 C19 121.2(10) . . ? 
C17 C18 H18 119.4 . . ? 
C19 C18 H18 119.4 . . ? 
C18 C19 C20 115.4(9) . . ? 
C18 C19 C22' 120.9(12) . . ? 
C20 C19 C22' 123.7(12) . . ? 
C18 C19 C22 126.4(10) . . ? 
C20 C19 C22 117.4(11) . . ? 
C21 C20 C19 120.7(10) . . ? 
C21 C20 H20 119.7 . . ? 
C19 C20 H20 119.7 . . ? 
N3 C21 C20 123.9(9) . . ? 
N3 C21 H21 118.1 . . ? 
C20 C21 H21 118.1 . . ? 
N4 C28 C29 124.1(10) . . ? 
N4 C28 H28 118.0 . . ? 
C29 C28 H28 118.0 . . ? 
C28 C29 C30 120.1(10) . . ? 
C28 C29 H29 119.9 . . ? 
C30 C29 H29 119.9 . . ? 
C31 C30 C29 114.9(9) . . ? 
C31 C30 C25 119.6(11) . . ? 
C29 C30 C25 124.6(11) . . ? 
C31 C30 C25' 123.2(11) . . ? 
C29 C30 C25' 121.7(11) . . ? 
C30 C31 C32 121.5(10) . . ? 
C30 C31 H31 119.3 . . ? 
C32 C31 H31 119.3 . . ? 
N4 C32 C31 121.6(10) . . ? 
N4 C32 H32 119.2 . . ? 
C31 C32 H32 119.2 . . ? 
C44 C43 C47 108.0 . . ? 
C44 C43 C48 126.0 . . ? 
C47 C43 C48 126.0 . . ? 
C44 C43 Ir2 69.8(3) . . ? 
C47 C43 Ir2 75.5(3) . . ? 
C48 C43 Ir2 120.4(3) . . ? 
C45 C44 C43 108.0 . . ? 
C45 C44 C49 126.0 . . ? 
C43 C44 C49 126.0 . . ? 
C45 C44 Ir2 74.4(3) . . ? 
C43 C44 Ir2 72.5(3) . . ? 
C49 C44 Ir2 119.0(3) . . ? 
C44 C45 C46 108.0 . . ? 
C44 C45 C50 126.0 . . ? 
C46 C45 C50 126.0 . . ? 
C44 C45 Ir2 68.3(3) . . ? 
C46 C45 Ir2 75.1(3) . . ? 
C50 C45 Ir2 122.2(3) . . ? 
C47 C46 C45 108.0 . . ? 
C47 C46 C51 126.0 . . ? 
C45 C46 C51 126.0 . . ? 
C47 C46 Ir2 71.2(3) . . ? 
C45 C46 Ir2 68.9(3) . . ? 
C51 C46 Ir2 125.4(3) . . ? 
C46 C47 C43 108.0 . . ? 
C46 C47 C52 126.0 . . ? 
C43 C47 C52 126.0 . . ? 
C46 C47 Ir2 73.2(3) . . ? 
C43 C47 Ir2 68.0(3) . . ? 
C52 C47 Ir2 124.4(3) . . ? 
C43 C48 H48A 109.5 . . ? 
C43 C48 H48B 109.5 . . ? 
H48A C48 H48B 109.5 . . ? 
C43 C48 H48C 109.5 . . ? 
H48A C48 H48C 109.5 . . ? 
H48B C48 H48C 109.5 . . ? 
C44 C49 H49A 109.5 . . ? 
C44 C49 H49B 109.5 . . ? 
H49A C49 H49B 109.5 . . ? 
C44 C49 H49C 109.5 . . ? 
H49A C49 H49C 109.5 . . ? 
H49B C49 H49C 109.5 . . ? 
C45 C50 H50A 109.5 . . ? 
C45 C50 H50B 109.5 . . ? 
H50A C50 H50B 109.5 . . ? 
C45 C50 H50C 109.5 . . ? 
H50A C50 H50C 109.5 . . ? 
H50B C50 H50C 109.5 . . ? 
C46 C51 H51A 109.5 . . ? 
C46 C51 H51B 109.5 . . ? 
H51A C51 H51B 109.5 . . ? 
C46 C51 H51C 109.5 . . ? 
H51A C51 H51C 109.5 . . ? 
H51B C51 H51C 109.5 . . ? 
C47 C52 H52A 109.5 . . ? 
C47 C52 H52B 109.5 . . ? 
H52A C52 H52B 109.5 . . ? 
C47 C52 H52C 109.5 . . ? 
H52A C52 H52C 109.5 . . ? 
H52B C52 H52C 109.5 . . ? 
C47' C43' C44' 108.0 . . ? 
C47' C43' C48' 126.0 . . ? 
C44' C43' C48' 126.0 . . ? 
C47' C43' Ir2 68.8(3) . . ? 
C44' C43' Ir2 75.0(3) . . ? 
C48' C43' Ir2 121.9(3) . . ? 
C45' C44' C43' 108.0 . . ? 
C45' C44' C49' 126.0 . . ? 
C43' C44' C49' 126.0 . . ? 
C45' C44' Ir2 71.9(3) . . ? 
C43' C44' Ir2 68.3(3) . . ? 
C49' C44' Ir2 125.4(3) . . ? 
C44' C45' C46' 108.0 . . ? 
C44' C45' C50' 126.0 . . ? 
C46' C45' C50' 126.0 . . ? 
C44' C45' Ir2 72.0(3) . . ? 
C46' C45' Ir2 68.2(3) . . ? 
C50' C45' Ir2 125.3(3) . . ? 
C47' C46' C45' 108.0 . . ? 
C47' C46' C51' 126.0 . . ? 
C45' C46' C51' 126.0 . . ? 
C47' C46' Ir2 68.9(3) . . ? 
C45' C46' Ir2 75.0(3) . . ? 
C51' C46' Ir2 121.8(3) . . ? 
C46' C47' C43' 108.0 . . ? 
C46' C47' C52' 126.0 . . ? 
C43' C47' C52' 126.0 . . ? 
C46' C47' Ir2 73.1(3) . . ? 
C43' C47' Ir2 73.1(3) . . ? 
C52' C47' Ir2 119.7(3) . . ? 
C43' C48' H48D 109.5 . . ? 
C43' C48' H48E 109.5 . . ? 
H48D C48' H48E 109.5 . . ? 
C43' C48' H48F 109.5 . . ? 
H48D C48' H48F 109.5 . . ? 
H48E C48' H48F 109.5 . . ? 
C44' C49' H49D 109.5 . . ? 
C44' C49' H49E 109.5 . . ? 
H49D C49' H49E 109.5 . . ? 
C44' C49' H49F 109.5 . . ? 
H49D C49' H49F 109.5 . . ? 
H49E C49' H49F 109.5 . . ? 
C45' C50' H50D 109.5 . . ? 
C45' C50' H50E 109.5 . . ? 
H50D C50' H50E 109.5 . . ? 
C45' C50' H50F 109.5 . . ? 
H50D C50' H50F 109.5 . . ? 
H50E C50' H50F 109.5 . . ? 
C46' C51' H51D 109.5 . . ? 
C46' C51' H51E 109.5 . . ? 
H51D C51' H51E 109.5 . . ? 
C46' C51' H51F 109.5 . . ? 
H51D C51' H51F 109.5 . . ? 
H51E C51' H51F 109.5 . . ? 
C47' C52' H52D 109.5 . . ? 
C47' C52' H52E 109.5 . . ? 
H52D C52' H52E 109.5 . . ? 
C47' C52' H52F 109.5 . . ? 
H52D C52' H52F 109.5 . . ? 
H52E C52' H52F 109.5 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C2 N1 C3 C8 -50(5) . . . . ? 
C2 N1 C3 C4 129(2) . . . . ? 
C8 C3 C4 C5 0(6) . . . . ? 
N1 C3 C4 C5 -179(4) . . . . ? 
C3 C4 C5 C6 4(7) . . . . ? 
C4 C5 C6 C7 -15(7) . . . . ? 
C5 C6 C7 C8 20(7) . . . . ? 
C4 C3 C8 C7 5(5) . . . . ? 
N1 C3 C8 C7 -176(4) . . . . ? 
C6 C7 C8 C3 -14(6) . . . . ? 
C2 N1 C3' C8' 68(2) . . . . ? 
C2 N1 C3' C4' -116.8(16) . . . . ? 
C8' C3' C4' C5' 0.0 . . . . ? 
N1 C3' C4' C5' -176.1(16) . . . . ? 
C3' C4' C5' C6' 0.0 . . . . ? 
C4' C5' C6' C7' 0.0 . . . . ? 
C5' C6' C7' C8' 0.0 . . . . ? 
C4' C3' C8' C7' 0.0 . . . . ? 
N1 C3' C8' C7' 175.3(19) . . . . ? 
C6' C7' C8' C3' 0.0 . . . . ? 
B8 B2 B3 C1 -131.3(9) . . . . ? 
B7 B2 B3 C1 -92.8(9) . . . . ? 
B6 B2 B3 C1 -32.5(7) . . . . ? 
Ir1 B2 B3 C1 102.0(8) . . . . ? 
C1 B2 B3 B8 131.3(9) . . . . ? 
B7 B2 B3 B8 38.5(8) . . . . ? 
B6 B2 B3 B8 98.8(8) . . . . ? 
Ir1 B2 B3 B8 -126.6(9) . . . . ? 
C1 B2 B3 B9 95.5(10) . . . . ? 
B8 B2 B3 B9 -35.8(9) . . . . ? 
B7 B2 B3 B9 2.7(12) . . . . ? 
B6 B2 B3 B9 63.0(11) . . . . ? 
Ir1 B2 B3 B9 -162.4(8) . . . . ? 
C1 B2 B3 B4 32.6(8) . . . . ? 
B8 B2 B3 B4 -98.8(10) . . . . ? 
B7 B2 B3 B4 -60.2(11) . . . . ? 
B6 B2 B3 B4 0.0(11) . . . . ? 
Ir1 B2 B3 B4 134.6(8) . . . . ? 
B8 B3 B4 C1 -97.3(9) . . . . ? 
B9 B3 B4 C1 -135.1(9) . . . . ? 
B2 B3 B4 C1 -33.4(8) . . . . ? 
C1 B3 B4 B5 33.7(9) . . . . ? 
B8 B3 B4 B5 -63.6(11) . . . . ? 
B9 B3 B4 B5 -101.4(10) . . . . ? 
B2 B3 B4 B5 0.3(13) . . . . ? 
C1 B3 B4 B9 135.1(9) . . . . ? 
B8 B3 B4 B9 37.8(8) . . . . ? 
B2 B3 B4 B9 101.7(10) . . . . ? 
C1 B3 B4 B10 98.4(10) . . . . ? 
B8 B3 B4 B10 1.1(12) . . . . ? 
B9 B3 B4 B10 -36.7(8) . . . . ? 
B2 B3 B4 B10 65.0(12) . . . . ? 
B9 B4 B5 C1 -95.4(10) . . . . ? 
B10 B4 B5 C1 -135.5(9) . . . . ? 
B3 B4 B5 C1 -32.0(8) . . . . ? 
C1 B4 B5 B11 94.8(9) . . . . ? 
B9 B4 B5 B11 -0.6(12) . . . . ? 
B10 B4 B5 B11 -40.6(8) . . . . ? 
B3 B4 B5 B11 62.8(11) . . . . ? 
C1 B4 B5 B10 135.5(9) . . . . ? 
B9 B4 B5 B10 40.0(9) . . . . ? 
B3 B4 B5 B10 103.4(10) . . . . ? 
C1 B4 B5 B6 31.6(8) . . . . ? 
B9 B4 B5 B6 -63.9(11) . . . . ? 
B10 B4 B5 B6 -103.9(10) . . . . ? 
B3 B4 B5 B6 -0.5(12) . . . . ? 
B4 B5 B6 C1 -32.3(8) . . . . ? 
B11 B5 B6 C1 -132.9(9) . . . . ? 
B10 B5 B6 C1 -97.2(10) . . . . ? 
B4 B5 B6 B7 64.3(11) . . . . ? 
C1 B5 B6 B7 96.6(9) . . . . ? 
B11 B5 B6 B7 -36.3(8) . . . . ? 
B10 B5 B6 B7 -0.6(12) . . . . ? 
B4 B5 B6 B11 100.6(10) . . . . ? 
C1 B5 B6 B11 132.9(9) . . . . ? 
B10 B5 B6 B11 35.6(8) . . . . ? 
B4 B5 B6 B2 0.5(12) . . . . ? 
C1 B5 B6 B2 32.8(8) . . . . ? 
B11 B5 B6 B2 -100.1(9) . . . . ? 
B10 B5 B6 B2 -64.4(11) . . . . ? 
B8 B2 B6 C1 92.8(8) . . . . ? 
B3 B2 B6 C1 32.5(7) . . . . ? 
B7 B2 B6 C1 131.9(8) . . . . ? 
Ir1 B2 B6 C1 -103.6(8) . . . . ? 
C1 B2 B6 B7 -131.9(8) . . . . ? 
B8 B2 B6 B7 -39.1(7) . . . . ? 
B3 B2 B6 B7 -99.4(9) . . . . ? 
Ir1 B2 B6 B7 124.5(8) . . . . ? 
C1 B2 B6 B11 -96.2(9) . . . . ? 
B8 B2 B6 B11 -3.4(11) . . . . ? 
B3 B2 B6 B11 -63.7(10) . . . . ? 
B7 B2 B6 B11 35.7(8) . . . . ? 
Ir1 B2 B6 B11 160.2(7) . . . . ? 
C1 B2 B6 B5 -32.8(8) . . . . ? 
B8 B2 B6 B5 60.0(10) . . . . ? 
B3 B2 B6 B5 -0.3(11) . . . . ? 
B7 B2 B6 B5 99.1(9) . . . . ? 
Ir1 B2 B6 B5 -136.4(8) . . . . ? 
C1 B6 B7 C12 59.4(10) . . . . ? 
B11 B6 B7 C12 -39.3(7) . . . . ? 
B5 B6 B7 C12 -3.3(11) . . . . ? 
B2 B6 B7 C12 101.1(8) . . . . ? 
C1 B6 B7 B8 -1.6(11) . . . . ? 
B11 B6 B7 B8 -100.2(9) . . . . ? 
B5 B6 B7 B8 -64.3(11) . . . . ? 
B2 B6 B7 B8 40.1(8) . . . . ? 
C1 B6 B7 B11 98.7(8) . . . . ? 
B5 B6 B7 B11 36.0(8) . . . . ? 
B2 B6 B7 B11 140.4(8) . . . . ? 
C1 B6 B7 B2 -41.7(7) . . . . ? 
B11 B6 B7 B2 -140.4(8) . . . . ? 
B5 B6 B7 B2 -104.4(9) . . . . ? 
C1 B2 B7 C12 -58.0(10) . . . . ? 
B8 B2 B7 C12 37.5(8) . . . . ? 
B3 B2 B7 C12 -0.9(11) . . . . ? 
B6 B2 B7 C12 -96.9(9) . . . . ? 
Ir1 B2 B7 C12 161.9(8) . . . . ? 
C1 B2 B7 B8 -95.6(8) . . . . ? 
B3 B2 B7 B8 -38.4(8) . . . . ? 
B6 B2 B7 B8 -134.4(9) . . . . ? 
Ir1 B2 B7 B8 124.3(11) . . . . ? 
C1 B2 B7 B11 2.6(10) . . . . ? 
B8 B2 B7 B11 98.2(9) . . . . ? 
B3 B2 B7 B11 59.8(10) . . . . ? 
B6 B2 B7 B11 -36.2(8) . . . . ? 
Ir1 B2 B7 B11 -137.5(9) . . . . ? 
C1 B2 B7 B6 38.8(7) . . . . ? 
B8 B2 B7 B6 134.4(9) . . . . ? 
B3 B2 B7 B6 96.0(9) . . . . ? 
Ir1 B2 B7 B6 -101.3(10) . . . . ? 
C1 B3 B8 C12 -60.3(10) . . . . ? 
B9 B3 B8 C12 38.0(7) . . . . ? 
B2 B3 B8 C12 -103.2(8) . . . . ? 
B4 B3 B8 C12 1.4(10) . . . . ? 
C1 B3 B8 B7 2.1(12) . . . . ? 
B9 B3 B8 B7 100.4(10) . . . . ? 
B2 B3 B8 B7 -40.8(8) . . . . ? 
B4 B3 B8 B7 63.8(11) . . . . ? 
C1 B3 B8 B2 43.0(8) . . . . ? 
B9 B3 B8 B2 141.2(9) . . . . ? 
B4 B3 B8 B2 104.6(9) . . . . ? 
C1 B3 B8 B9 -98.3(9) . . . . ? 
B2 B3 B8 B9 -141.2(9) . . . . ? 
B4 B3 B8 B9 -36.6(8) . . . . ? 
B11 B7 B8 C12 32.5(8) . . . . ? 
B6 B7 B8 C12 95.6(9) . . . . ? 
B2 B7 B8 C12 136.7(9) . . . . ? 
C12 B7 B8 B3 -95.9(9) . . . . ? 
B11 B7 B8 B3 -63.5(11) . . . . ? 
B6 B7 B8 B3 -0.3(12) . . . . ? 
B2 B7 B8 B3 40.8(9) . . . . ? 
C12 B7 B8 B2 -136.7(9) . . . . ? 
B11 B7 B8 B2 -104.2(9) . . . . ? 
B6 B7 B8 B2 -41.1(8) . . . . ? 
C12 B7 B8 B9 -32.0(8) . . . . ? 
B11 B7 B8 B9 0.4(11) . . . . ? 
B6 B7 B8 B9 63.5(11) . . . . ? 
B2 B7 B8 B9 104.7(9) . . . . ? 
C1 B2 B8 C12 57.5(9) . . . . ? 
B3 B2 B8 C12 96.6(9) . . . . ? 
B7 B2 B8 C12 -38.6(8) . . . . ? 
B6 B2 B8 C12 0.3(10) . . . . ? 
Ir1 B2 B8 C12 -159.2(8) . . . . ? 
C1 B2 B8 B3 -39.1(7) . . . . ? 
B7 B2 B8 B3 -135.2(10) . . . . ? 
B6 B2 B8 B3 -96.3(9) . . . . ? 
Ir1 B2 B8 B3 104.2(10) . . . . ? 
C1 B2 B8 B7 96.0(9) . . . . ? 
B3 B2 B8 B7 135.2(10) . . . . ? 
B6 B2 B8 B7 38.9(8) . . . . ? 
Ir1 B2 B8 B7 -120.6(10) . . . . ? 
C1 B2 B8 B9 -3.5(10) . . . . ? 
B3 B2 B8 B9 35.6(8) . . . . ? 
B7 B2 B8 B9 -99.6(10) . . . . ? 
B6 B2 B8 B9 -60.7(10) . . . . ? 
Ir1 B2 B8 B9 139.8(9) . . . . ? 
C1 B4 B9 C12 -61.1(10) . . . . ? 
B5 B4 B9 C12 2.1(12) . . . . ? 
B10 B4 B9 C12 41.8(7) . . . . ? 
B3 B4 B9 C12 -98.4(9) . . . . ? 
C1 B4 B9 B3 37.3(8) . . . . ? 
B5 B4 B9 B3 100.5(10) . . . . ? 
B10 B4 B9 B3 140.3(8) . . . . ? 
C1 B4 B9 B8 0.5(11) . . . . ? 
B5 B4 B9 B8 63.7(11) . . . . ? 
B10 B4 B9 B8 103.5(9) . . . . ? 
B3 B4 B9 B8 -36.8(8) . . . . ? 
C1 B4 B9 B10 -103.0(9) . . . . ? 
B5 B4 B9 B10 -39.8(9) . . . . ? 
B3 B4 B9 B10 -140.3(8) . . . . ? 
C1 B3 B9 C12 60.7(10) . . . . ? 
B8 B3 B9 C12 -38.9(8) . . . . ? 
B2 B3 B9 C12 -3.5(12) . . . . ? 
B4 B3 B9 C12 99.3(9) . . . . ? 
C1 B3 B9 B4 -38.7(8) . . . . ? 
B8 B3 B9 B4 -138.2(9) . . . . ? 
B2 B3 B9 B4 -102.8(10) . . . . ? 
C1 B3 B9 B8 99.5(9) . . . . ? 
B2 B3 B9 B8 35.3(8) . . . . ? 
B4 B3 B9 B8 138.2(9) . . . . ? 
C1 B3 B9 B10 -2.1(11) . . . . ? 
B8 B3 B9 B10 -101.6(9) . . . . ? 
B2 B3 B9 B10 -66.3(11) . . . . ? 
B4 B3 B9 B10 36.6(8) . . . . ? 
B3 B8 B9 C12 134.8(9) . . . . ? 
B7 B8 B9 C12 33.1(8) . . . . ? 
B2 B8 B9 C12 98.7(9) . . . . ? 
C12 B8 B9 B4 -96.6(9) . . . . ? 
B3 B8 B9 B4 38.1(9) . . . . ? 
B7 B8 B9 B4 -63.6(11) . . . . ? 
B2 B8 B9 B4 2.1(12) . . . . ? 
C12 B8 B9 B3 -134.8(9) . . . . ? 
B7 B8 B9 B3 -101.7(9) . . . . ? 
B2 B8 B9 B3 -36.1(8) . . . . ? 
C12 B8 B9 B10 -32.1(8) . . . . ? 
B3 B8 B9 B10 102.7(10) . . . . ? 
B7 B8 B9 B10 1.0(12) . . . . ? 
B2 B8 B9 B10 66.6(11) . . . . ? 
B4 B5 B10 C12 -95.0(9) . . . . ? 
C1 B5 B10 C12 -56.2(10) . . . . ? 
B11 B5 B10 C12 39.6(8) . . . . ? 
B6 B5 B10 C12 4.2(11) . . . . ? 
C1 B5 B10 B4 38.8(8) . . . . ? 
B11 B5 B10 B4 134.6(10) . . . . ? 
B6 B5 B10 B4 99.3(10) . . . . ? 
B4 B5 B10 B11 -134.6(10) . . . . ? 
C1 B5 B10 B11 -95.8(9) . . . . ? 
B6 B5 B10 B11 -35.3(9) . . . . ? 
B4 B5 B10 B9 -37.4(8) . . . . ? 
C1 B5 B10 B9 1.4(11) . . . . ? 
B11 B5 B10 B9 97.2(9) . . . . ? 
B6 B5 B10 B9 61.9(11) . . . . ? 
B4 B5 B10 Ir2 120.6(11) . . . . ? 
C1 B5 B10 Ir2 159.4(8) . . . . ? 
B11 B5 B10 Ir2 -104.8(10) . . . . ? 
B6 B5 B10 Ir2 -140.1(9) . . . . ? 
C1 B4 B10 C12 57.0(11) . . . . ? 
B5 B4 B10 C12 97.0(8) . . . . ? 
B9 B4 B10 C12 -39.0(7) . . . . ? 
B3 B4 B10 C12 -2.9(11) . . . . ? 
C1 B4 B10 B5 -39.9(9) . . . . ? 
B9 B4 B10 B5 -136.0(9) . . . . ? 
B3 B4 B10 B5 -99.9(10) . . . . ? 
C1 B4 B10 B11 -1.0(12) . . . . ? 
B5 B4 B10 B11 38.9(9) . . . . ? 
B9 B4 B10 B11 -97.1(9) . . . . ? 
B3 B4 B10 B11 -61.0(11) . . . . ? 
C1 B4 B10 B9 96.1(10) . . . . ? 
B5 B4 B10 B9 136.0(9) . . . . ? 
B3 B4 B10 B9 36.1(8) . . . . ? 
C1 B4 B10 Ir2 -159.8(8) . . . . ? 
B5 B4 B10 Ir2 -119.9(12) . . . . ? 
B9 B4 B10 Ir2 104.1(11) . . . . ? 
B3 B4 B10 Ir2 140.2(9) . . . . ? 
B4 B9 B10 C12 131.8(8) . . . . ? 
B3 B9 B10 C12 94.8(9) . . . . ? 
B8 B9 B10 C12 31.7(8) . . . . ? 
C12 B9 B10 B5 -94.4(8) . . . . ? 
B4 B9 B10 B5 37.4(8) . . . . ? 
B3 B9 B10 B5 0.4(11) . . . . ? 
B8 B9 B10 B5 -62.7(11) . . . . ? 
C12 B9 B10 B4 -131.8(8) . . . . ? 
B3 B9 B10 B4 -37.0(8) . . . . ? 
B8 B9 B10 B4 -100.0(9) . . . . ? 
C12 B9 B10 B11 -33.6(7) . . . . ? 
B4 B9 B10 B11 98.2(9) . . . . ? 
B3 B9 B10 B11 61.1(10) . . . . ? 
B8 B9 B10 B11 -1.9(11) . . . . ? 
C12 B9 B10 Ir2 104.5(8) . . . . ? 
B4 B9 B10 Ir2 -123.7(9) . . . . ? 
B3 B9 B10 Ir2 -160.7(7) . . . . ? 
B8 B9 B10 Ir2 136.2(8) . . . . ? 
B4 B5 B11 C12 -1.1(11) . . . . ? 
C1 B5 B11 C12 60.1(10) . . . . ? 
B10 B5 B11 C12 -41.9(8) . . . . ? 
B6 B5 B11 C12 99.3(9) . . . . ? 
B4 B5 B11 B7 -63.7(11) . . . . ? 
C1 B5 B11 B7 -2.5(11) . . . . ? 
B10 B5 B11 B7 -104.5(9) . . . . ? 
B6 B5 B11 B7 36.7(8) . . . . ? 
B4 B5 B11 B6 -100.4(10) . . . . ? 
C1 B5 B11 B6 -39.2(7) . . . . ? 
B10 B5 B11 B6 -141.2(9) . . . . ? 
B4 B5 B11 B10 40.8(9) . . . . ? 
C1 B5 B11 B10 102.0(9) . . . . ? 
B6 B5 B11 B10 141.2(9) . . . . ? 
B8 B7 B11 C12 -32.9(8) . . . . ? 
B6 B7 B11 C12 -133.0(8) . . . . ? 
B2 B7 B11 C12 -96.2(9) . . . . ? 
C12 B7 B11 B5 96.1(9) . . . . ? 
B8 B7 B11 B5 63.1(10) . . . . ? 
B6 B7 B11 B5 -37.0(8) . . . . ? 
B2 B7 B11 B5 -0.1(11) . . . . ? 
C12 B7 B11 B6 133.0(8) . . . . ? 
B8 B7 B11 B6 100.1(9) . . . . ? 
B2 B7 B11 B6 36.9(8) . . . . ? 
C12 B7 B11 B10 31.3(8) . . . . ? 
B8 B7 B11 B10 -1.7(11) . . . . ? 
B6 B7 B11 B10 -101.8(9) . . . . ? 
B2 B7 B11 B10 -64.9(11) . . . . ? 
C1 B6 B11 C12 -57.6(10) . . . . ? 
B7 B6 B11 C12 40.8(8) . . . . ? 
B5 B6 B11 C12 -98.6(9) . . . . ? 
B2 B6 B11 C12 5.2(11) . . . . ? 
C1 B6 B11 B5 41.0(8) . . . . ? 
B7 B6 B11 B5 139.4(9) . . . . ? 
B2 B6 B11 B5 103.7(9) . . . . ? 
C1 B6 B11 B7 -98.4(9) . . . . ? 
B5 B6 B11 B7 -139.4(9) . . . . ? 
B2 B6 B11 B7 -35.7(8) . . . . ? 
C1 B6 B11 B10 5.5(12) . . . . ? 
B7 B6 B11 B10 103.9(9) . . . . ? 
B5 B6 B11 B10 -35.5(9) . . . . ? 
B2 B6 B11 B10 68.2(11) . . . . ? 
B5 B10 B11 C12 131.7(9) . . . . ? 
B4 B10 B11 C12 93.2(9) . . . . ? 
B9 B10 B11 C12 33.4(7) . . . . ? 
Ir2 B10 B11 C12 -104.8(9) . . . . ? 
C12 B10 B11 B5 -131.7(9) . . . . ? 
B4 B10 B11 B5 -38.5(9) . . . . ? 
B9 B10 B11 B5 -98.3(9) . . . . ? 
Ir2 B10 B11 B5 123.5(10) . . . . ? 
C12 B10 B11 B7 -31.2(8) . . . . ? 
B5 B10 B11 B7 100.5(10) . . . . ? 
B4 B10 B11 B7 62.0(11) . . . . ? 
B9 B10 B11 B7 2.2(11) . . . . ? 
Ir2 B10 B11 B7 -136.0(8) . . . . ? 
C12 B10 B11 B6 -96.0(9) . . . . ? 
B5 B10 B11 B6 35.7(9) . . . . ? 
B4 B10 B11 B6 -2.8(12) . . . . ? 
B9 B10 B11 B6 -62.6(11) . . . . ? 
Ir2 B10 B11 B6 159.2(8) . . . . ? 
B4 B9 C12 C9 -146.9(10) . . . . ? 
B3 B9 C12 C9 149.2(10) . . . . ? 
B8 B9 C12 C9 110.5(11) . . . . ? 
B10 B9 C12 C9 -104.7(10) . . . . ? 
B4 B9 C12 B11 -3.0(11) . . . . ? 
B3 B9 C12 B11 -66.9(11) . . . . ? 
B8 B9 C12 B11 -105.6(9) . . . . ? 
B10 B9 C12 B11 39.2(8) . . . . ? 
B4 B9 C12 B8 102.6(9) . . . . ? 
B3 B9 C12 B8 38.7(8) . . . . ? 
B10 B9 C12 B8 144.8(8) . . . . ? 
B4 B9 C12 B7 67.0(11) . . . . ? 
B3 B9 C12 B7 3.1(12) . . . . ? 
B8 B9 C12 B7 -35.6(9) . . . . ? 
B10 B9 C12 B7 109.2(10) . . . . ? 
B4 B9 C12 B10 -42.2(8) . . . . ? 
B3 B9 C12 B10 -106.1(9) . . . . ? 
B8 B9 C12 B10 -144.8(8) . . . . ? 
B5 B11 C12 C9 146.4(9) . . . . ? 
B7 B11 C12 C9 -109.6(10) . . . . ? 
B6 B11 C12 C9 -150.6(9) . . . . ? 
B10 B11 C12 C9 104.2(10) . . . . ? 
B5 B11 C12 B9 2.6(11) . . . . ? 
B7 B11 C12 B9 106.6(9) . . . . ? 
B6 B11 C12 B9 65.6(11) . . . . ? 
B10 B11 C12 B9 -39.5(8) . . . . ? 
B5 B11 C12 B8 -68.3(10) . . . . ? 
B7 B11 C12 B8 35.7(8) . . . . ? 
B6 B11 C12 B8 -5.2(12) . . . . ? 
B10 B11 C12 B8 -110.4(9) . . . . ? 
B5 B11 C12 B7 -104.0(9) . . . . ? 
B6 B11 C12 B7 -41.0(8) . . . . ? 
B10 B11 C12 B7 -146.1(9) . . . . ? 
B5 B11 C12 B10 42.1(8) . . . . ? 
B7 B11 C12 B10 146.1(9) . . . . ? 
B6 B11 C12 B10 105.2(9) . . . . ? 
B3 B8 C12 C9 -147.7(9) . . . . ? 
B7 B8 C12 C9 108.8(10) . . . . ? 
B2 B8 C12 C9 148.2(9) . . . . ? 
B9 B8 C12 C9 -108.2(10) . . . . ? 
B3 B8 C12 B9 -39.5(8) . . . . ? 
B7 B8 C12 B9 -143.1(9) . . . . ? 
B2 B8 C12 B9 -103.7(9) . . . . ? 
B3 B8 C12 B11 67.3(10) . . . . ? 
B7 B8 C12 B11 -36.2(9) . . . . ? 
B2 B8 C12 B11 3.2(11) . . . . ? 
B9 B8 C12 B11 106.9(10) . . . . ? 
B3 B8 C12 B7 103.5(9) . . . . ? 
B2 B8 C12 B7 39.4(8) . . . . ? 
B9 B8 C12 B7 143.1(9) . . . . ? 
B3 B8 C12 B10 -3.7(11) . . . . ? 
B7 B8 C12 B10 -107.3(9) . . . . ? 
B2 B8 C12 B10 -67.9(10) . . . . ? 
B9 B8 C12 B10 35.8(8) . . . . ? 
B8 B7 C12 C9 -109.1(11) . . . . ? 
B11 B7 C12 C9 108.4(11) . . . . ? 
B6 B7 C12 C9 149.0(10) . . . . ? 
B2 B7 C12 C9 -147.1(10) . . . . ? 
B8 B7 C12 B9 36.5(9) . . . . ? 
B11 B7 C12 B9 -106.0(10) . . . . ? 
B6 B7 C12 B9 -65.4(11) . . . . ? 
B2 B7 C12 B9 -1.4(12) . . . . ? 
B8 B7 C12 B11 142.5(9) . . . . ? 
B6 B7 C12 B11 40.6(8) . . . . ? 
B2 B7 C12 B11 104.6(9) . . . . ? 
B11 B7 C12 B8 -142.5(9) . . . . ? 
B6 B7 C12 B8 -101.9(9) . . . . ? 
B2 B7 C12 B8 -38.0(8) . . . . ? 
B8 B7 C12 B10 108.6(10) . . . . ? 
B11 B7 C12 B10 -33.9(9) . . . . ? 
B6 B7 C12 B10 6.7(11) . . . . ? 
B2 B7 C12 B10 70.7(11) . . . . ? 
B5 B10 C12 C9 -151.0(9) . . . . ? 
B4 B10 C12 C9 149.9(9) . . . . ? 
B11 B10 C12 C9 -110.3(10) . . . . ? 
B9 B10 C12 C9 109.9(10) . . . . ? 
Ir2 B10 C12 C9 -0.2(12) . . . . ? 
B5 B10 C12 B9 99.2(9) . . . . ? 
B4 B10 C12 B9 40.0(8) . . . . ? 
B11 B10 C12 B9 139.9(9) . . . . ? 
Ir2 B10 C12 B9 -110.0(8) . . . . ? 
B5 B10 C12 B11 -40.7(8) . . . . ? 
B4 B10 C12 B11 -99.9(9) . . . . ? 
B9 B10 C12 B11 -139.9(9) . . . . ? 
Ir2 B10 C12 B11 110.1(8) . . . . ? 
B5 B10 C12 B8 63.4(10) . . . . ? 
B4 B10 C12 B8 4.2(11) . . . . ? 
B11 B10 C12 B8 104.1(9) . . . . ? 
B9 B10 C12 B8 -35.8(8) . . . . ? 
Ir2 B10 C12 B8 -145.8(7) . . . . ? 
B5 B10 C12 B7 -7.0(12) . . . . ? 
B4 B10 C12 B7 -66.1(10) . . . . ? 
B11 B10 C12 B7 33.7(9) . . . . ? 
B9 B10 C12 B7 -106.1(10) . . . . ? 
Ir2 B10 C12 B7 143.8(7) . . . . ? 
C9 N2 C10 C16 -131(3) . . . . ? 
C9 N2 C10 C11 61(3) . . . . ? 
C16 C10 C11 C13 8(4) . . . . ? 
N2 C10 C11 C13 176(2) . . . . ? 
C10 C11 C13 C14 -7(4) . . . . ? 
C11 C13 C14 C15 2(5) . . . . ? 
C13 C14 C15 C16 2(5) . . . . ? 
C11 C10 C16 C15 -3(4) . . . . ? 
N2 C10 C16 C15 -172(3) . . . . ? 
C14 C15 C16 C10 -2(4) . . . . ? 
C9 N2' C10' C16' 108(2) . . . . ? 
C9 N2' C10' C11' -84(3) . . . . ? 
N2' C10' C11' C13' -168.1(16) . . . . ? 
C16' C10' C11' C13' 0.0 . . . . ? 
C10' C11' C13' C14' 0.0 . . . . ? 
C11' C13' C14' C15' 0.0 . . . . ? 
C13' C14' C15' C16' 0.0 . . . . ? 
N2' C10' C16' C15' 168.2(17) . . . . ? 
C11' C10' C16' C15' 0.0 . . . . ? 
C14' C15' C16' C10' 0.0 . . . . ? 
C27 C22 C23 C24 0.0 . . . . ? 
C19 C22 C23 C24 -179.2(9) . . . . ? 
C22 C23 C24 C25 0.0 . . . . ? 
C23 C24 C25 C26 0.0 . . . . ? 
C23 C24 C25 C30 168.9(11) . . . . ? 
C24 C25 C26 C27 0.0 . . . . ? 
C30 C25 C26 C27 -167.7(13) . . . . ? 
C25 C26 C27 C22 0.0 . . . . ? 
C23 C22 C27 C26 0.0 . . . . ? 
C19 C22 C27 C26 179.1(11) . . . . ? 
C27' C22' C23' C24' -3(4) . . . . ? 
C19 C22' C23' C24' 170.4(19) . . . . ? 
C22' C23' C24' C25' 3(3) . . . . ? 
C23' C24' C25' C26' -3(3) . . . . ? 
C23' C24' C25' C30 -177.6(18) . . . . ? 
C24' C25' C26' C27' 1(3) . . . . ? 
C30 C25' C26' C27' 176.1(17) . . . . ? 
C23' C22' C27' C26' 1(3) . . . . ? 
C19 C22' C27' C26' -171.9(18) . . . . ? 
C25' C26' C27' C22' 0(3) . . . . ? 
C37 C33 C34 C35 0.0 . . . . ? 
C38 C33 C34 C35 180.0 . . . . ? 
Ir1 C33 C34 C35 60.8(3) . . . . ? 
C37 C33 C34 C39 180.0 . . . . ? 
C38 C33 C34 C39 0.0 . . . . ? 
Ir1 C33 C34 C39 -119.2(3) . . . . ? 
C37 C33 C34 Ir1 -60.8(3) . . . . ? 
C38 C33 C34 Ir1 119.2(3) . . . . ? 
C33 C34 C35 C36 0.0 . . . . ? 
C39 C34 C35 C36 180.0 . . . . ? 
Ir1 C34 C35 C36 63.8(3) . . . . ? 
C33 C34 C35 C40 180.0 . . . . ? 
C39 C34 C35 C40 0.0 . . . . ? 
Ir1 C34 C35 C40 -116.2(3) . . . . ? 
C33 C34 C35 Ir1 -63.8(3) . . . . ? 
C39 C34 C35 Ir1 116.2(3) . . . . ? 
C34 C35 C36 C37 0.0 . . . . ? 
C40 C35 C36 C37 180.0 . . . . ? 
Ir1 C35 C36 C37 64.2(3) . . . . ? 
C34 C35 C36 C41 180.0 . . . . ? 
C40 C35 C36 C41 0.0 . . . . ? 
Ir1 C35 C36 C41 -115.8(3) . . . . ? 
C34 C35 C36 Ir1 -64.2(3) . . . . ? 
C40 C35 C36 Ir1 115.8(3) . . . . ? 
C35 C36 C37 C33 0.0 . . . . ? 
C41 C36 C37 C33 180.0 . . . . ? 
Ir1 C36 C37 C33 61.4(3) . . . . ? 
C35 C36 C37 C42 180.0 . . . . ? 
C41 C36 C37 C42 0.0 . . . . ? 
Ir1 C36 C37 C42 -118.6(3) . . . . ? 
C35 C36 C37 Ir1 -61.4(3) . . . . ? 
C41 C36 C37 Ir1 118.6(3) . . . . ? 
C34 C33 C37 C36 0.0 . . . . ? 
C38 C33 C37 C36 180.0 . . . . ? 
Ir1 C33 C37 C36 -59.4(3) . . . . ? 
C34 C33 C37 C42 180.0 . . . . ? 
C38 C33 C37 C42 0.0 . . . . ? 
Ir1 C33 C37 C42 120.6(2) . . . . ? 
C34 C33 C37 Ir1 59.4(3) . . . . ? 
C38 C33 C37 Ir1 -120.7(2) . . . . ? 
C37' C33' C34' C35' 0.0 . . . . ? 
C38' C33' C34' C35' 180.0 . . . . ? 
Ir1 C33' C34' C35' 63.4(3) . . . . ? 
C37' C33' C34' C39' 180.0 . . . . ? 
C38' C33' C34' C39' 0.0 . . . . ? 
Ir1 C33' C34' C39' -116.6(3) . . . . ? 
C37' C33' C34' Ir1 -63.4(3) . . . . ? 
C38' C33' C34' Ir1 116.6(3) . . . . ? 
C33' C34' C35' C36' 0.0 . . . . ? 
C39' C34' C35' C36' 180.0 . . . . ? 
Ir1 C34' C35' C36' 62.8(2) . . . . ? 
C33' C34' C35' C40' 180.0 . . . . ? 
C39' C34' C35' C40' 0.0 . . . . ? 
Ir1 C34' C35' C40' -117.2(2) . . . . ? 
C33' C34' C35' Ir1 -62.8(2) . . . . ? 
C39' C34' C35' Ir1 117.2(2) . . . . ? 
C34' C35' C36' C37' 0.0 . . . . ? 
C40' C35' C36' C37' 180.0 . . . . ? 
Ir1 C35' C36' C37' 62.5(2) . . . . ? 
C34' C35' C36' C41' 180.0 . . . . ? 
C40' C35' C36' C41' 0.0 . . . . ? 
Ir1 C35' C36' C41' -117.5(2) . . . . ? 
C34' C35' C36' Ir1 -62.5(2) . . . . ? 
C40' C35' C36' Ir1 117.5(2) . . . . ? 
C35' C36' C37' C33' 0.0 . . . . ? 
C41' C36' C37' C33' 180.0 . . . . ? 
Ir1 C36' C37' C33' 62.8(3) . . . . ? 
C35' C36' C37' C42' 180.0 . . . . ? 
C41' C36' C37' C42' 0.0 . . . . ? 
Ir1 C36' C37' C42' -117.2(3) . . . . ? 
C35' C36' C37' Ir1 -62.8(3) . . . . ? 
C41' C36' C37' Ir1 117.2(3) . . . . ? 
C34' C33' C37' C36' 0.0 . . . . ? 
C38' C33' C37' C36' 180.0 . . . . ? 
Ir1 C33' C37' C36' -63.4(3) . . . . ? 
C34' C33' C37' C42' 180.0 . . . . ? 
C38' C33' C37' C42' 0.0 . . . . ? 
Ir1 C33' C37' C42' 116.6(3) . . . . ? 
C34' C33' C37' Ir1 63.4(3) . . . . ? 
C38' C33' C37' Ir1 -116.6(3) . . . . ? 
B8 B3 C1 C2 -147.4(10) . . . . ? 
B9 B3 C1 C2 149.2(9) . . . . ? 
B2 B3 C1 C2 -105.1(10) . . . . ? 
B4 B3 C1 C2 110.8(10) . . . . ? 
B8 B3 C1 B6 -3.4(12) . . . . ? 
B9 B3 C1 B6 -66.8(11) . . . . ? 
B2 B3 C1 B6 38.9(8) . . . . ? 
B4 B3 C1 B6 -105.2(9) . . . . ? 
B8 B3 C1 B4 101.8(9) . . . . ? 
B9 B3 C1 B4 38.4(8) . . . . ? 
B2 B3 C1 B4 144.1(8) . . . . ? 
B8 B3 C1 B5 66.5(11) . . . . ? 
B9 B3 C1 B5 3.1(12) . . . . ? 
B2 B3 C1 B5 108.9(9) . . . . ? 
B4 B3 C1 B5 -35.3(9) . . . . ? 
B8 B3 C1 B2 -42.3(8) . . . . ? 
B9 B3 C1 B2 -105.7(9) . . . . ? 
B4 B3 C1 B2 -144.1(8) . . . . ? 
B7 B6 C1 C2 145.4(10) . . . . ? 
B11 B6 C1 C2 -152.6(10) . . . . ? 
B5 B6 C1 C2 -112.0(11) . . . . ? 
B2 B6 C1 C2 103.8(11) . . . . ? 
B7 B6 C1 B3 3.2(11) . . . . ? 
B11 B6 C1 B3 65.2(11) . . . . ? 
B5 B6 C1 B3 105.8(10) . . . . ? 
B2 B6 C1 B3 -38.5(8) . . . . ? 
B7 B6 C1 B4 -68.4(11) . . . . ? 
B11 B6 C1 B4 -6.3(12) . . . . ? 
B5 B6 C1 B4 34.3(9) . . . . ? 
B2 B6 C1 B4 -110.0(10) . . . . ? 
B7 B6 C1 B5 -102.7(9) . . . . ? 
B11 B6 C1 B5 -40.6(8) . . . . ? 
B2 B6 C1 B5 -144.3(8) . . . . ? 
B7 B6 C1 B2 41.6(8) . . . . ? 
B11 B6 C1 B2 103.7(9) . . . . ? 
B5 B6 C1 B2 144.3(8) . . . . ? 
B5 B4 C1 C2 111.5(12) . . . . ? 
B9 B4 C1 C2 -144.7(10) . . . . ? 
B10 B4 C1 C2 151.5(10) . . . . ? 
B3 B4 C1 C2 -105.7(11) . . . . ? 
B5 B4 C1 B3 -142.8(9) . . . . ? 
B9 B4 C1 B3 -38.9(8) . . . . ? 
B10 B4 C1 B3 -102.8(10) . . . . ? 
B5 B4 C1 B6 -35.2(10) . . . . ? 
B9 B4 C1 B6 68.7(11) . . . . ? 
B10 B4 C1 B6 4.8(13) . . . . ? 
B3 B4 C1 B6 107.6(10) . . . . ? 
B9 B4 C1 B5 103.8(10) . . . . ? 
B10 B4 C1 B5 40.0(9) . . . . ? 
B3 B4 C1 B5 142.8(9) . . . . ? 
B5 B4 C1 B2 -106.9(10) . . . . ? 
B9 B4 C1 B2 -3.0(12) . . . . ? 
B10 B4 C1 B2 -66.9(12) . . . . ? 
B3 B4 C1 B2 35.9(9) . . . . ? 
B4 B5 C1 C2 -106.9(11) . . . . ? 
B11 B5 C1 C2 150.2(10) . . . . ? 
B10 B5 C1 C2 -146.8(10) . . . . ? 
B6 B5 C1 C2 109.6(11) . . . . ? 
B4 B5 C1 B3 36.8(9) . . . . ? 
B11 B5 C1 B3 -66.0(11) . . . . ? 
B10 B5 C1 B3 -3.0(12) . . . . ? 
B6 B5 C1 B3 -106.7(9) . . . . ? 
B4 B5 C1 B6 143.5(9) . . . . ? 
B11 B5 C1 B6 40.7(8) . . . . ? 
B10 B5 C1 B6 103.6(10) . . . . ? 
B11 B5 C1 B4 -102.8(9) . . . . ? 
B10 B5 C1 B4 -39.9(8) . . . . ? 
B6 B5 C1 B4 -143.5(9) . . . . ? 
B4 B5 C1 B2 107.5(10) . . . . ? 
B11 B5 C1 B2 4.7(11) . . . . ? 
B10 B5 C1 B2 67.6(11) . . . . ? 
B6 B5 C1 B2 -36.0(8) . . . . ? 
B8 B2 C1 C2 147.5(9) . . . . ? 
B3 B2 C1 C2 106.8(10) . . . . ? 
B7 B2 C1 C2 -152.6(9) . . . . ? 
B6 B2 C1 C2 -112.5(10) . . . . ? 
Ir1 B2 C1 C2 -4.4(11) . . . . ? 
B8 B2 C1 B3 40.6(7) . . . . ? 
B7 B2 C1 B3 100.5(8) . . . . ? 
B6 B2 C1 B3 140.7(8) . . . . ? 
Ir1 B2 C1 B3 -111.3(8) . . . . ? 
B8 B2 C1 B6 -100.1(8) . . . . ? 
B3 B2 C1 B6 -140.7(8) . . . . ? 
B7 B2 C1 B6 -40.2(7) . . . . ? 
Ir1 B2 C1 B6 108.1(7) . . . . ? 
B8 B2 C1 B4 4.1(11) . . . . ? 
B3 B2 C1 B4 -36.5(9) . . . . ? 
B7 B2 C1 B4 64.0(10) . . . . ? 
B6 B2 C1 B4 104.2(10) . . . . ? 
Ir1 B2 C1 B4 -147.8(8) . . . . ? 
B8 B2 C1 B5 -64.5(10) . . . . ? 
B3 B2 C1 B5 -105.1(10) . . . . ? 
B7 B2 C1 B5 -4.6(10) . . . . ? 
B6 B2 C1 B5 35.5(8) . . . . ? 
Ir1 B2 C1 B5 143.6(8) . . . . ? 
C3 N1 C2 C1 147.8(17) . . . . ? 
C3' N1 C2 C1 -168.4(14) . . . . ? 
C3 N1 C2 S1 -31(2) . . . . ? 
C3' N1 C2 S1 13(2) . . . . ? 
B3 C1 C2 N1 -103.6(15) . . . . ? 
B6 C1 C2 N1 114.1(14) . . . . ? 
B4 C1 C2 N1 -30.5(18) . . . . ? 
B5 C1 C2 N1 40.1(17) . . . . ? 
B2 C1 C2 N1 -173.4(12) . . . . ? 
B3 C1 C2 S1 75.0(11) . . . . ? 
B6 C1 C2 S1 -67.3(13) . . . . ? 
B4 C1 C2 S1 148.1(9) . . . . ? 
B5 C1 C2 S1 -141.4(9) . . . . ? 
B2 C1 C2 S1 5.2(13) . . . . ? 
Ir1 S1 C2 N1 174.7(13) . . . . ? 
Ir1 S1 C2 C1 -3.8(11) . . . . ? 
C10' N2' C9 C12 -178.2(17) . . . . ? 
C10' N2' C9 S2 -20(3) . . . . ? 
C10 N2 C9 C12 -178.4(17) . . . . ? 
C10 N2 C9 S2 19(3) . . . . ? 
B9 C12 C9 N2' -132(2) . . . . ? 
B11 C12 C9 N2' 85(2) . . . . ? 
B8 C12 C9 N2' -59(2) . . . . ? 
B7 C12 C9 N2' 12(3) . . . . ? 
B10 C12 C9 N2' 156(2) . . . . ? 
B9 C12 C9 N2 -97.8(17) . . . . ? 
B11 C12 C9 N2 119.4(17) . . . . ? 
B8 C12 C9 N2 -24.2(19) . . . . ? 
B7 C12 C9 N2 47.1(19) . . . . ? 
B10 C12 C9 N2 -169.5(16) . . . . ? 
B9 C12 C9 S2 67.3(12) . . . . ? 
B11 C12 C9 S2 -75.5(11) . . . . ? 
B8 C12 C9 S2 140.9(8) . . . . ? 
B7 C12 C9 S2 -147.8(9) . . . . ? 
B10 C12 C9 S2 -4.4(12) . . . . ? 
Ir2 S2 C9 N2' -153(2) . . . . ? 
Ir2 S2 C9 N2 170.0(17) . . . . ? 
Ir2 S2 C9 C12 6.7(10) . . . . ? 
C21 N3 C17 C18 -3.3(16) . . . . ? 
Ir1 N3 C17 C18 -179.5(9) . . . . ? 
N3 C17 C18 C19 2.2(18) . . . . ? 
C17 C18 C19 C20 -1.3(17) . . . . ? 
C17 C18 C19 C22' 176.1(15) . . . . ? 
C17 C18 C19 C22 -170.6(13) . . . . ? 
C23' C22' C19 C18 27(3) . . . . ? 
C27' C22' C19 C18 -160.0(18) . . . . ? 
C23' C22' C19 C20 -155.9(19) . . . . ? 
C27' C22' C19 C20 17(3) . . . . ? 
C23 C22 C19 C18 -30.4(17) . . . . ? 
C27 C22 C19 C18 150.4(10) . . . . ? 
C23 C22 C19 C20 160.4(9) . . . . ? 
C27 C22 C19 C20 -18.7(13) . . . . ? 
C18 C19 C20 C21 1.6(16) . . . . ? 
C22' C19 C20 C21 -175.7(15) . . . . ? 
C22 C19 C20 C21 171.9(12) . . . . ? 
C17 N3 C21 C20 3.7(16) . . . . ? 
Ir1 N3 C21 C20 179.7(8) . . . . ? 
C19 C20 C21 N3 -3.0(18) . . . . ? 
C32 N4 C28 C29 -0.3(17) . . . . ? 
Ir2 N4 C28 C29 173.4(9) 5_666 . . . ? 
N4 C28 C29 C30 0.4(18) . . . . ? 
C28 C29 C30 C31 -0.1(16) . . . . ? 
C28 C29 C30 C25 169.2(13) . . . . ? 
C28 C29 C30 C25' -174.6(14) . . . . ? 
C24 C25 C30 C31 -157.4(9) . . . . ? 
C26 C25 C30 C31 10.9(18) . . . . ? 
C24 C25 C30 C29 33.7(14) . . . . ? 
C26 C25 C30 C29 -158.0(10) . . . . ? 
C26' C25' C30 C31 -19(3) . . . . ? 
C24' C25' C30 C31 156.0(18) . . . . ? 
C26' C25' C30 C29 155.1(17) . . . . ? 
C24' C25' C30 C29 -30(3) . . . . ? 
C29 C30 C31 C32 -0.3(16) . . . . ? 
C25 C30 C31 C32 -170.2(13) . . . . ? 
C25' C30 C31 C32 174.2(15) . . . . ? 
C28 N4 C32 C31 -0.1(16) . . . . ? 
Ir2 N4 C32 C31 -173.7(8) 5_666 . . . ? 
C30 C31 C32 N4 0.4(17) . . . . ? 
C47 C43 C44 C45 0.0 . . . . ? 
C48 C43 C44 C45 180.0 . . . . ? 
Ir2 C43 C44 C45 66.4(3) . . . . ? 
C47 C43 C44 C49 180.0 . . . . ? 
C48 C43 C44 C49 0.0 . . . . ? 
Ir2 C43 C44 C49 -113.6(3) . . . . ? 
C47 C43 C44 Ir2 -66.4(3) . . . . ? 
C48 C43 C44 Ir2 113.6(3) . . . . ? 
C43 C44 C45 C46 0.0 . . . . ? 
C49 C44 C45 C46 -180.0 . . . . ? 
Ir2 C44 C45 C46 65.2(3) . . . . ? 
C43 C44 C45 C50 180.0 . . . . ? 
C49 C44 C45 C50 0.0 . . . . ? 
Ir2 C44 C45 C50 -114.8(3) . . . . ? 
C43 C44 C45 Ir2 -65.2(3) . . . . ? 
C49 C44 C45 Ir2 114.8(3) . . . . ? 
C44 C45 C46 C47 0.0 . . . . ? 
C50 C45 C46 C47 180.0 . . . . ? 
Ir2 C45 C46 C47 60.8(3) . . . . ? 
C44 C45 C46 C51 180.0 . . . . ? 
C50 C45 C46 C51 0.0 . . . . ? 
Ir2 C45 C46 C51 -119.2(3) . . . . ? 
C44 C45 C46 Ir2 -60.8(3) . . . . ? 
C50 C45 C46 Ir2 119.2(3) . . . . ? 
C45 C46 C47 C43 0.0 . . . . ? 
C51 C46 C47 C43 180.0 . . . . ? 
Ir2 C46 C47 C43 59.3(3) . . . . ? 
C45 C46 C47 C52 180.0 . . . . ? 
C51 C46 C47 C52 0.0 . . . . ? 
Ir2 C46 C47 C52 -120.7(3) . . . . ? 
C45 C46 C47 Ir2 -59.3(3) . . . . ? 
C51 C46 C47 Ir2 120.7(3) . . . . ? 
C44 C43 C47 C46 0.0 . . . . ? 
C48 C43 C47 C46 180.0 . . . . ? 
Ir2 C43 C47 C46 -62.7(3) . . . . ? 
C44 C43 C47 C52 180.0 . . . . ? 
C48 C43 C47 C52 0.0 . . . . ? 
Ir2 C43 C47 C52 117.3(3) . . . . ? 
C44 C43 C47 Ir2 62.7(3) . . . . ? 
C48 C43 C47 Ir2 -117.3(3) . . . . ? 
C47' C43' C44' C45' 0.0 . . . . ? 
C48' C43' C44' C45' 180.0 . . . . ? 
Ir2 C43' C44' C45' 61.2(3) . . . . ? 
C47' C43' C44' C49' 180.0 . . . . ? 
C48' C43' C44' C49' 0.0 . . . . ? 
Ir2 C43' C44' C49' -118.8(3) . . . . ? 
C47' C43' C44' Ir2 -61.3(3) . . . . ? 
C48' C43' C44' Ir2 118.7(3) . . . . ? 
C43' C44' C45' C46' 0.0 . . . . ? 
C49' C44' C45' C46' 180.0 . . . . ? 
Ir2 C44' C45' C46' 59.0(3) . . . . ? 
C43' C44' C45' C50' 180.0 . . . . ? 
C49' C44' C45' C50' 0.0 . . . . ? 
Ir2 C44' C45' C50' -121.0(3) . . . . ? 
C43' C44' C45' Ir2 -59.0(3) . . . . ? 
C49' C44' C45' Ir2 121.0(3) . . . . ? 
C44' C45' C46' C47' 0.0 . . . . ? 
C50' C45' C46' C47' 180.0 . . . . ? 
Ir2 C45' C46' C47' 61.3(3) . . . . ? 
C44' C45' C46' C51' 180.0 . . . . ? 
C50' C45' C46' C51' 0.0 . . . . ? 
Ir2 C45' C46' C51' -118.7(3) . . . . ? 
C44' C45' C46' Ir2 -61.3(3) . . . . ? 
C50' C45' C46' Ir2 118.7(3) . . . . ? 
C45' C46' C47' C43' 0.0 . . . . ? 
C51' C46' C47' C43' 180.0 . . . . ? 
Ir2 C46' C47' C43' 65.3(3) . . . . ? 
C45' C46' C47' C52' 180.0 . . . . ? 
C51' C46' C47' C52' 0.0 . . . . ? 
Ir2 C46' C47' C52' -114.7(3) . . . . ? 
C45' C46' C47' Ir2 -65.3(3) . . . . ? 
C51' C46' C47' Ir2 114.7(3) . . . . ? 
C44' C43' C47' C46' 0.0 . . . . ? 
C48' C43' C47' C46' 180.0 . . . . ? 
Ir2 C43' C47' C46' -65.2(3) . . . . ? 
C44' C43' C47' C52' 180.0 . . . . ? 
C48' C43' C47' C52' 0.0 . . . . ? 
Ir2 C43' C47' C52' 114.8(3) . . . . ? 
C44' C43' C47' Ir2 65.2(3) . . . . ? 
C48' C43' C47' Ir2 -114.8(3) . . . . ? 
  
_refine_diff_density_max    1.876 
_refine_diff_density_min   -1.370 
_refine_diff_density_rms    0.134 
  
  
  
  
