# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1572301'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-10-16 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            'C20 H32 B10 Cl2 Ir N S'
_chemical_formula_weight         689.72

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.883(5)
_cell_length_b                   12.408(6)
_cell_length_c                   12.678(6)
_cell_angle_alpha                80.594(9)
_cell_angle_beta                 67.786(7)
_cell_angle_gamma                87.367(8)
_cell_volume                     1419.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1222
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      19.46

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.976
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            9338
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.757
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5489
_reflns_number_gt                3387
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 In asymmetric unit of this data, 9 ISOR instructions were 
 used to restrain carborane ligand and Cp* fragment so that 
 there were 54 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)+(0.0603P)²] 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         5489
_refine_ls_number_parameters     320
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.10387(5) 0.71790(4) 0.76123(4) 0.04402(18) Uani 1 1 d . . . . .
S1 S 0.2609(3) 0.5796(2) 0.7492(3) 0.0543(8) Uani 1 1 d . . . . .
N1 N 0.5300(10) 0.5794(7) 0.7614(8) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.4091(11) 0.7484(7) 0.7814(10) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.2540(12) 0.8136(9) 0.7830(9) 0.042(3) Uani 1 1 d . . . . .
B3 B 0.2817(15) 0.7793(10) 0.9096(11) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.2129 0.7189 0.9815 0.053 Uiso 1 1 calc R U . . .
B4 B 0.4717(15) 0.7920(12) 0.8764(13) 0.058(4) Uani 1 1 d . . . . .
H4 H 0.5249 0.7395 0.9275 0.070 Uiso 1 1 calc R U . . .
B5 B 0.5617(14) 0.8347(11) 0.7212(12) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.6735 0.8101 0.6726 0.056 Uiso 1 1 calc R U . . .
B6 B 0.4223(13) 0.8452(10) 0.6631(11) 0.040(3) Uani 1 1 d . . . . .
H6 H 0.4433 0.8263 0.5766 0.048 Uiso 1 1 calc R U . . .
B7 B 0.3040(16) 0.9472(12) 0.7194(13) 0.058(4) Uani 1 1 d . U . . .
H7 H 0.2481 0.9958 0.6678 0.070 Uiso 1 1 calc R U . . .
B8 B 0.2199(13) 0.9099(9) 0.8689(11) 0.042(3) Uani 1 1 d . U . . .
H8 H 0.1084 0.9357 0.9165 0.051 Uiso 1 1 calc R U . . .
B9 B 0.3562(17) 0.8996(12) 0.9282(13) 0.059(4) Uani 1 1 d . U . . .
H9 H 0.3360 0.9189 1.0145 0.070 Uiso 1 1 calc R U . . .
B10 B 0.5228(18) 0.9314(14) 0.8154(15) 0.072(5) Uani 1 1 d . U . . .
H10 H 0.6117 0.9706 0.8283 0.086 Uiso 1 1 calc R U . . .
B11 B 0.4936(16) 0.9641(10) 0.6842(13) 0.055(4) Uani 1 1 d . U . . .
H11 H 0.5619 1.0243 0.6119 0.066 Uiso 1 1 calc R U . . .
B12 B 0.3650(14) 1.0045(11) 0.8124(13) 0.053(4) Uani 1 1 d . U . . .
H12 H 0.3491 1.0910 0.8230 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4175(12) 0.6337(8) 0.7648(9) 0.043(3) Uani 1 1 d . . . . .
C4 C 0.5469(11) 0.4726(10) 0.7374(11) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.5543(13) 0.3883(10) 0.8188(11) 0.061(3) Uani 1 1 d . . . . .
H5A H 0.5416 0.4009 0.8922 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5802(14) 0.2864(10) 0.7921(14) 0.075(5) Uani 1 1 d . . . . .
H6A H 0.5816 0.2294 0.8492 0.090 Uiso 1 1 calc R U . . .
C7 C 0.6046(14) 0.2634(11) 0.6837(14) 0.072(4) Uani 1 1 d . . . . .
H7A H 0.6212 0.1925 0.6674 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6035(16) 0.3484(10) 0.6015(13) 0.072(4) Uani 1 1 d . . . . .
H8A H 0.6237 0.3362 0.5267 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5735(16) 0.4500(11) 0.6271(11) 0.068(4) Uani 1 1 d . . . . .
H9A H 0.5704 0.5065 0.5700 0.081 Uiso 1 1 calc R U . . .
C10 C -0.0677(13) 0.8340(10) 0.7513(14) 0.060(4) Uani 1 1 d . . . . .
C11 C -0.0234(12) 0.7773(11) 0.6576(12) 0.059(3) Uani 1 1 d . . . . .
C12 C -0.0575(12) 0.6622(9) 0.7003(12) 0.051(3) Uani 1 1 d . . . . .
C13 C -0.1141(13) 0.6486(11) 0.8217(12) 0.062(3) Uani 1 1 d . . . . .
C14 C -0.1199(12) 0.7589(13) 0.8504(13) 0.066(4) Uani 1 1 d . U . . .
C15 C -0.0708(15) 0.9601(10) 0.7490(16) 0.095(5) Uani 1 1 d . U . . .
H15A H -0.1491 0.9902 0.7268 0.142 Uiso 1 1 calc R U . . .
H15B H 0.0204 0.9921 0.6944 0.142 Uiso 1 1 calc R U . . .
H15C H -0.0856 0.9755 0.8243 0.142 Uiso 1 1 calc R U . . .
C16 C 0.0431(18) 0.8372(12) 0.5364(14) 0.095(5) Uani 1 1 d . U . . .
H16A H -0.0310 0.8781 0.5164 0.142 Uiso 1 1 calc R U . . .
H16B H 0.0841 0.7857 0.4843 0.142 Uiso 1 1 calc R U . . .
H16C H 0.1186 0.8863 0.5310 0.142 Uiso 1 1 calc R U . . .
C17 C -0.0360(15) 0.5787(14) 0.6253(13) 0.088(5) Uani 1 1 d . . . . .
H17A H 0.0047 0.6126 0.5459 0.131 Uiso 1 1 calc R U . . .
H17B H 0.0297 0.5245 0.6402 0.131 Uiso 1 1 calc R U . . .
H17C H -0.1283 0.5448 0.6407 0.131 Uiso 1 1 calc R U . . .
C18 C -0.1744(17) 0.5471(12) 0.9027(15) 0.095(5) Uani 1 1 d . . . . .
H18A H -0.1717 0.5528 0.9766 0.142 Uiso 1 1 calc R U . . .
H18B H -0.1171 0.4863 0.8735 0.142 Uiso 1 1 calc R U . . .
H18C H -0.2736 0.5363 0.9109 0.142 Uiso 1 1 calc R U . . .
C19 C -0.1846(17) 0.7753(15) 0.9760(14) 0.103(6) Uani 1 1 d . . . . .
H19A H -0.1466 0.8421 0.9838 0.154 Uiso 1 1 calc R U . . .
H19B H -0.1589 0.7151 1.0226 0.154 Uiso 1 1 calc R U . . .
H19C H -0.2890 0.7789 1.0010 0.154 Uiso 1 1 calc R U . . .
C20 C 0.210(2) 0.2864(14) 0.6990(14) 0.112(7) Uani 1 1 d . . . . .
H20A H 0.2332 0.3600 0.7040 0.135 Uiso 1 1 calc R U . . .
H20B H 0.2653 0.2357 0.7333 0.135 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2535(6) 0.2728(6) 0.5625(4) 0.151(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0131(8) 0.2579(7) 0.7760(6) 0.196(3) Uani 1 1 d . . . . .


_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 2.066(11) . ?
Ir1 C14 2.150(11) . ?
Ir1 C13 2.162(13) . ?
Ir1 C11 2.168(12) . ?
Ir1 C12 2.196(11) . ?
Ir1 C10 2.201(11) . ?
Ir1 S1 2.244(3) . ?
S1 C3 1.804(12) . ?
N1 C3 1.264(13) . ?
N1 C4 1.396(14) . ?
C1 C3 1.467(14) . ?
C1 C2 1.695(13) . ?
C1 B4 1.712(18) . ?
C1 B3 1.727(17) . ?
C1 B6 1.728(16) . ?
C1 B5 1.736(16) . ?
C2 B8 1.684(15) . ?
C2 B3 1.712(16) . ?
C2 B7 1.726(19) . ?
C2 B6 1.785(16) . ?
B3 B8 1.771(17) . ?
B3 B4 1.770(19) . ?
B3 B9 1.781(18) . ?
B4 B9 1.76(2) . ?
B4 B10 1.79(2) . ?
B4 B5 1.82(2) . ?
B5 B10 1.76(2) . ?
B5 B11 1.773(18) . ?
B5 B6 1.783(18) . ?
B6 B7 1.734(17) . ?
B6 B11 1.764(18) . ?
B7 B8 1.75(2) . ?
B7 B12 1.76(2) . ?
B7 B11 1.77(2) . ?
B8 B12 1.746(17) . ?
B8 B9 1.764(19) . ?
B9 B10 1.73(2) . ?
B9 B12 1.77(2) . ?
B10 B11 1.77(2) . ?
B10 B12 1.78(2) . ?
B11 B12 1.78(2) . ?
C4 C5 1.364(16) . ?
C4 C9 1.395(16) . ?
C5 C6 1.350(17) . ?
C6 C7 1.38(2) . ?
C7 C8 1.359(18) . ?
C8 C9 1.345(16) . ?
C10 C14 1.372(18) . ?
C10 C11 1.396(18) . ?
C10 C15 1.559(17) . ?
C11 C12 1.449(17) . ?
C11 C16 1.501(19) . ?
C12 C13 1.408(17) . ?
C12 C17 1.474(18) . ?
C13 C14 1.466(19) . ?
C13 C18 1.476(18) . ?
C14 C19 1.520(19) . ?
C20 Cl1 1.654(17) . ?
C20 Cl2 1.84(2) . ?

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 C14 114.0(5) . . ?
C2 Ir1 C13 150.0(5) . . ?
C14 Ir1 C13 39.7(5) . . ?
C2 Ir1 C11 123.4(5) . . ?
C14 Ir1 C11 62.5(5) . . ?
C13 Ir1 C11 64.4(5) . . ?
C2 Ir1 C12 162.0(4) . . ?
C14 Ir1 C12 63.5(5) . . ?
C13 Ir1 C12 37.7(5) . . ?
C11 Ir1 C12 38.8(4) . . ?
C2 Ir1 C10 103.2(4) . . ?
C14 Ir1 C10 36.7(5) . . ?
C13 Ir1 C10 64.5(5) . . ?
C11 Ir1 C10 37.3(5) . . ?
C12 Ir1 C10 63.5(4) . . ?
C2 Ir1 S1 88.0(3) . . ?
C14 Ir1 S1 142.1(4) . . ?
C13 Ir1 S1 108.0(4) . . ?
C11 Ir1 S1 131.3(4) . . ?
C12 Ir1 S1 104.4(3) . . ?
C10 Ir1 S1 167.6(4) . . ?
C3 S1 Ir1 105.8(4) . . ?
C3 N1 C4 121.9(10) . . ?
C3 C1 C2 116.0(9) . . ?
C3 C1 B4 121.7(9) . . ?
C2 C1 B4 110.9(8) . . ?
C3 C1 B3 116.9(9) . . ?
C2 C1 B3 60.0(6) . . ?
B4 C1 B3 62.0(7) . . ?
C3 C1 B6 116.6(9) . . ?
C2 C1 B6 62.8(6) . . ?
B4 C1 B6 114.5(9) . . ?
B3 C1 B6 113.5(8) . . ?
C3 C1 B5 121.6(9) . . ?
C2 C1 B5 112.5(8) . . ?
B4 C1 B5 63.8(8) . . ?
B3 C1 B5 114.4(9) . . ?
B6 C1 B5 61.9(7) . . ?
B8 C2 C1 108.8(8) . . ?
B8 C2 B3 62.9(7) . . ?
C1 C2 B3 60.9(7) . . ?
B8 C2 B7 61.7(7) . . ?
C1 C2 B7 106.6(8) . . ?
B3 C2 B7 112.8(9) . . ?
B8 C2 B6 109.6(8) . . ?
C1 C2 B6 59.5(6) . . ?
B3 C2 B6 111.5(8) . . ?
B7 C2 B6 59.2(7) . . ?
B8 C2 Ir1 127.6(7) . . ?
C1 C2 Ir1 114.4(7) . . ?
B3 C2 Ir1 116.0(7) . . ?
B7 C2 Ir1 126.8(7) . . ?
B6 C2 Ir1 117.0(7) . . ?
C2 B3 C1 59.1(6) . . ?
C2 B3 B8 57.8(7) . . ?
C1 B3 B8 103.5(8) . . ?
C2 B3 B4 107.3(10) . . ?
C1 B3 B4 58.6(7) . . ?
B8 B3 B4 107.3(10) . . ?
C2 B3 B9 105.1(9) . . ?
C1 B3 B9 103.3(10) . . ?
B8 B3 B9 59.5(7) . . ?
B4 B3 B9 59.4(8) . . ?
C1 B4 B9 104.8(9) . . ?
C1 B4 B3 59.5(7) . . ?
B9 B4 B3 60.6(7) . . ?
C1 B4 B10 103.2(10) . . ?
B9 B4 B10 58.5(8) . . ?
B3 B4 B10 107.1(9) . . ?
C1 B4 B5 58.7(7) . . ?
B9 B4 B5 105.8(10) . . ?
B3 B4 B5 108.2(9) . . ?
B10 B4 B5 58.3(8) . . ?
C1 B5 B10 103.4(10) . . ?
C1 B5 B11 104.8(9) . . ?
B10 B5 B11 60.3(8) . . ?
C1 B5 B6 58.8(7) . . ?
B10 B5 B6 106.8(9) . . ?
B11 B5 B6 59.5(7) . . ?
C1 B5 B4 57.4(7) . . ?
B10 B5 B4 59.8(9) . . ?
B11 B5 B4 108.2(10) . . ?
B6 B5 B4 106.7(9) . . ?
C1 B6 B7 104.9(9) . . ?
C1 B6 B11 105.5(9) . . ?
B7 B6 B11 60.8(8) . . ?
C1 B6 B5 59.2(7) . . ?
B7 B6 B5 108.5(9) . . ?
B11 B6 B5 60.0(7) . . ?
C1 B6 C2 57.7(6) . . ?
B7 B6 C2 58.7(7) . . ?
B11 B6 C2 106.3(9) . . ?
B5 B6 C2 106.2(9) . . ?
C2 B7 B6 62.1(7) . . ?
C2 B7 B8 58.0(7) . . ?
B6 B7 B8 109.1(9) . . ?
C2 B7 B12 106.2(10) . . ?
B6 B7 B12 109.1(10) . . ?
B8 B7 B12 59.6(8) . . ?
C2 B7 B11 108.7(9) . . ?
B6 B7 B11 60.5(7) . . ?
B8 B7 B11 108.2(10) . . ?
B12 B7 B11 60.4(9) . . ?
C2 B8 B12 108.9(9) . . ?
C2 B8 B7 60.3(7) . . ?
B12 B8 B7 60.6(8) . . ?
C2 B8 B9 107.1(8) . . ?
B12 B8 B9 60.7(8) . . ?
B7 B8 B9 108.4(10) . . ?
C2 B8 B3 59.3(6) . . ?
B12 B8 B3 110.2(9) . . ?
B7 B8 B3 108.9(9) . . ?
B9 B8 B3 60.5(7) . . ?
B10 B9 B4 61.5(9) . . ?
B10 B9 B8 107.6(10) . . ?
B4 B9 B8 108.1(9) . . ?
B10 B9 B12 60.9(9) . . ?
B4 B9 B12 110.4(11) . . ?
B8 B9 B12 59.2(7) . . ?
B10 B9 B3 109.0(11) . . ?
B4 B9 B3 60.0(8) . . ?
B8 B9 B3 60.0(7) . . ?
B12 B9 B3 108.5(10) . . ?
B9 B10 B5 109.9(11) . . ?
B9 B10 B11 109.1(11) . . ?
B5 B10 B11 60.3(8) . . ?
B9 B10 B12 60.6(8) . . ?
B5 B10 B12 108.9(10) . . ?
B11 B10 B12 60.0(8) . . ?
B9 B10 B4 60.0(9) . . ?
B5 B10 B4 61.9(9) . . ?
B11 B10 B4 109.8(11) . . ?
B12 B10 B4 108.9(11) . . ?
B6 B11 B7 58.8(8) . . ?
B6 B11 B5 60.5(7) . . ?
B7 B11 B5 107.4(9) . . ?
B6 B11 B10 106.9(10) . . ?
B7 B11 B10 106.6(11) . . ?
B5 B11 B10 59.4(8) . . ?
B6 B11 B12 107.2(10) . . ?
B7 B11 B12 59.7(8) . . ?
B5 B11 B12 108.3(10) . . ?
B10 B11 B12 60.1(9) . . ?
B8 B12 B7 59.7(8) . . ?
B8 B12 B9 60.1(8) . . ?
B7 B12 B9 107.3(9) . . ?
B8 B12 B11 108.0(9) . . ?
B7 B12 B11 60.0(8) . . ?
B9 B12 B11 107.2(10) . . ?
B8 B12 B10 106.5(10) . . ?
B7 B12 B10 106.7(10) . . ?
B9 B12 B10 58.5(9) . . ?
B11 B12 B10 59.9(8) . . ?
N1 C3 C1 120.1(10) . . ?
N1 C3 S1 124.1(8) . . ?
C1 C3 S1 115.8(8) . . ?
C5 C4 C9 117.8(11) . . ?
C5 C4 N1 120.2(11) . . ?
C9 C4 N1 121.6(11) . . ?
C6 C5 C4 119.7(13) . . ?
C5 C6 C7 122.7(12) . . ?
C8 C7 C6 117.4(12) . . ?
C9 C8 C7 120.8(14) . . ?
C8 C9 C4 121.5(12) . . ?
C14 C10 C11 107.9(12) . . ?
C14 C10 C15 124.0(14) . . ?
C11 C10 C15 127.9(14) . . ?
C14 C10 Ir1 69.6(7) . . ?
C11 C10 Ir1 70.1(7) . . ?
C15 C10 Ir1 129.2(9) . . ?
C10 C11 C12 108.8(11) . . ?
C10 C11 C16 120.6(13) . . ?
C12 C11 C16 130.6(14) . . ?
C10 C11 Ir1 72.7(7) . . ?
C12 C11 Ir1 71.7(6) . . ?
C16 C11 Ir1 123.1(9) . . ?
C13 C12 C11 107.6(11) . . ?
C13 C12 C17 128.5(12) . . ?
C11 C12 C17 123.8(13) . . ?
C13 C12 Ir1 69.8(7) . . ?
C11 C12 Ir1 69.6(6) . . ?
C17 C12 Ir1 126.6(8) . . ?
C12 C13 C14 105.4(12) . . ?
C12 C13 C18 127.1(13) . . ?
C14 C13 C18 126.9(14) . . ?
C12 C13 Ir1 72.5(7) . . ?
C14 C13 Ir1 69.7(7) . . ?
C18 C13 Ir1 128.6(9) . . ?
C10 C14 C13 110.1(12) . . ?
C10 C14 C19 130.3(15) . . ?
C13 C14 C19 119.5(14) . . ?
C10 C14 Ir1 73.6(7) . . ?
C13 C14 Ir1 70.6(7) . . ?
C19 C14 Ir1 124.4(10) . . ?
Cl1 C20 Cl2 108.2(11) . . ?

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
C3 C1 C2 B8 149.7(9) . . . . ?
B4 C1 C2 B8 5.4(11) . . . . ?
B3 C1 C2 B8 42.2(8) . . . . ?
B6 C1 C2 B8 -102.2(9) . . . . ?
B5 C1 C2 B8 -63.9(11) . . . . ?
C3 C1 C2 B3 107.5(10) . . . . ?
B4 C1 C2 B3 -36.8(9) . . . . ?
B6 C1 C2 B3 -144.4(9) . . . . ?
B5 C1 C2 B3 -106.1(10) . . . . ?
C3 C1 C2 B7 -145.2(9) . . . . ?
B4 C1 C2 B7 70.5(10) . . . . ?
B3 C1 C2 B7 107.3(9) . . . . ?
B6 C1 C2 B7 -37.1(8) . . . . ?
B5 C1 C2 B7 1.2(11) . . . . ?
C3 C1 C2 B6 -108.1(10) . . . . ?
B4 C1 C2 B6 107.6(10) . . . . ?
B3 C1 C2 B6 144.4(9) . . . . ?
B5 C1 C2 B6 38.3(8) . . . . ?
C3 C1 C2 Ir1 0.1(11) . . . . ?
B4 C1 C2 Ir1 -144.2(8) . . . . ?
B3 C1 C2 Ir1 -107.4(8) . . . . ?
B6 C1 C2 Ir1 108.2(8) . . . . ?
B5 C1 C2 Ir1 146.5(8) . . . . ?
B8 C2 B3 C1 -134.4(9) . . . . ?
B7 C2 B3 C1 -97.0(9) . . . . ?
B6 C2 B3 C1 -32.6(8) . . . . ?
Ir1 C2 B3 C1 104.7(8) . . . . ?
C1 C2 B3 B8 134.4(9) . . . . ?
B7 C2 B3 B8 37.4(9) . . . . ?
B6 C2 B3 B8 101.8(9) . . . . ?
Ir1 C2 B3 B8 -120.9(8) . . . . ?
B8 C2 B3 B4 -99.9(10) . . . . ?
C1 C2 B3 B4 34.5(8) . . . . ?
B7 C2 B3 B4 -62.5(11) . . . . ?
B6 C2 B3 B4 1.9(11) . . . . ?
Ir1 C2 B3 B4 139.3(8) . . . . ?
B8 C2 B3 B9 -37.8(9) . . . . ?
C1 C2 B3 B9 96.6(10) . . . . ?
B7 C2 B3 B9 -0.4(12) . . . . ?
B6 C2 B3 B9 64.0(11) . . . . ?
Ir1 C2 B3 B9 -158.6(8) . . . . ?
C3 C1 B3 C2 -105.9(10) . . . . ?
B4 C1 B3 C2 140.7(9) . . . . ?
B6 C1 B3 C2 34.4(9) . . . . ?
B5 C1 B3 C2 102.9(9) . . . . ?
C3 C1 B3 B8 -144.4(9) . . . . ?
C2 C1 B3 B8 -38.5(8) . . . . ?
B4 C1 B3 B8 102.2(10) . . . . ?
B6 C1 B3 B8 -4.1(12) . . . . ?
B5 C1 B3 B8 64.4(10) . . . . ?
C3 C1 B3 B4 113.4(10) . . . . ?
C2 C1 B3 B4 -140.7(9) . . . . ?
B6 C1 B3 B4 -106.3(10) . . . . ?
B5 C1 B3 B4 -37.8(9) . . . . ?
C3 C1 B3 B9 154.3(10) . . . . ?
C2 C1 B3 B9 -99.8(9) . . . . ?
B4 C1 B3 B9 40.8(9) . . . . ?
B6 C1 B3 B9 -65.5(11) . . . . ?
B5 C1 B3 B9 3.0(11) . . . . ?
C3 C1 B4 B9 -147.7(10) . . . . ?
C2 C1 B4 B9 -5.8(12) . . . . ?
B3 C1 B4 B9 -41.8(9) . . . . ?
B6 C1 B4 B9 62.9(12) . . . . ?
B5 C1 B4 B9 99.8(11) . . . . ?
C3 C1 B4 B3 -105.9(11) . . . . ?
C2 C1 B4 B3 36.0(9) . . . . ?
B6 C1 B4 B3 104.7(9) . . . . ?
B5 C1 B4 B3 141.6(9) . . . . ?
C3 C1 B4 B10 151.8(10) . . . . ?
C2 C1 B4 B10 -66.3(11) . . . . ?
B3 C1 B4 B10 -102.3(10) . . . . ?
B6 C1 B4 B10 2.4(12) . . . . ?
B5 C1 B4 B10 39.3(9) . . . . ?
C3 C1 B4 B5 112.5(11) . . . . ?
C2 C1 B4 B5 -105.6(9) . . . . ?
B3 C1 B4 B5 -141.6(9) . . . . ?
B6 C1 B4 B5 -36.9(9) . . . . ?
C2 B3 B4 C1 -34.7(7) . . . . ?
B8 B3 B4 C1 -95.6(9) . . . . ?
B9 B3 B4 C1 -132.3(10) . . . . ?
C2 B3 B4 B9 97.6(10) . . . . ?
C1 B3 B4 B9 132.3(10) . . . . ?
B8 B3 B4 B9 36.8(9) . . . . ?
C2 B3 B4 B10 60.8(11) . . . . ?
C1 B3 B4 B10 95.5(10) . . . . ?
B8 B3 B4 B10 0.0(13) . . . . ?
B9 B3 B4 B10 -36.8(10) . . . . ?
C2 B3 B4 B5 -0.7(12) . . . . ?
C1 B3 B4 B5 34.0(8) . . . . ?
B8 B3 B4 B5 -61.5(11) . . . . ?
B9 B3 B4 B5 -98.3(11) . . . . ?
C3 C1 B5 B10 -152.7(10) . . . . ?
C2 C1 B5 B10 63.0(11) . . . . ?
B4 C1 B5 B10 -40.1(9) . . . . ?
B3 C1 B5 B10 -3.0(12) . . . . ?
B6 C1 B5 B10 101.7(10) . . . . ?
C3 C1 B5 B11 144.9(10) . . . . ?
C2 C1 B5 B11 0.7(12) . . . . ?
B4 C1 B5 B11 -102.4(10) . . . . ?
B3 C1 B5 B11 -65.4(11) . . . . ?
B6 C1 B5 B11 39.4(9) . . . . ?
C3 C1 B5 B6 105.6(11) . . . . ?
C2 C1 B5 B6 -38.7(8) . . . . ?
B4 C1 B5 B6 -141.8(9) . . . . ?
B3 C1 B5 B6 -104.7(9) . . . . ?
C3 C1 B5 B4 -112.7(11) . . . . ?
C2 C1 B5 B4 103.1(9) . . . . ?
B3 C1 B5 B4 37.1(9) . . . . ?
B6 C1 B5 B4 141.8(9) . . . . ?
B9 B4 B5 C1 -98.0(9) . . . . ?
B3 B4 B5 C1 -34.3(8) . . . . ?
B10 B4 B5 C1 -133.6(9) . . . . ?
C1 B4 B5 B10 133.6(9) . . . . ?
B9 B4 B5 B10 35.6(9) . . . . ?
B3 B4 B5 B10 99.3(10) . . . . ?
C1 B4 B5 B11 96.2(9) . . . . ?
B9 B4 B5 B11 -1.8(12) . . . . ?
B3 B4 B5 B11 61.9(12) . . . . ?
B10 B4 B5 B11 -37.4(9) . . . . ?
C1 B4 B5 B6 33.6(8) . . . . ?
B9 B4 B5 B6 -64.4(11) . . . . ?
B3 B4 B5 B6 -0.8(12) . . . . ?
B10 B4 B5 B6 -100.0(10) . . . . ?
C3 C1 B6 B7 143.6(10) . . . . ?
C2 C1 B6 B7 36.6(8) . . . . ?
B4 C1 B6 B7 -65.4(11) . . . . ?
B3 C1 B6 B7 3.2(12) . . . . ?
B5 C1 B6 B7 -103.0(10) . . . . ?
C3 C1 B6 B11 -153.2(10) . . . . ?
C2 C1 B6 B11 99.8(9) . . . . ?
B4 C1 B6 B11 -2.2(12) . . . . ?
B3 C1 B6 B11 66.4(11) . . . . ?
B5 C1 B6 B11 -39.8(9) . . . . ?
C3 C1 B6 B5 -113.4(10) . . . . ?
C2 C1 B6 B5 139.5(9) . . . . ?
B4 C1 B6 B5 37.6(9) . . . . ?
B3 C1 B6 B5 106.2(10) . . . . ?
C3 C1 B6 C2 107.0(10) . . . . ?
B4 C1 B6 C2 -101.9(9) . . . . ?
B3 C1 B6 C2 -33.3(8) . . . . ?
B5 C1 B6 C2 -139.5(9) . . . . ?
B10 B5 B6 C1 -95.8(10) . . . . ?
B11 B5 B6 C1 -134.6(10) . . . . ?
B4 B5 B6 C1 -33.0(8) . . . . ?
C1 B5 B6 B7 96.6(10) . . . . ?
B10 B5 B6 B7 0.9(13) . . . . ?
B11 B5 B6 B7 -38.0(10) . . . . ?
B4 B5 B6 B7 63.6(11) . . . . ?
C1 B5 B6 B11 134.6(10) . . . . ?
B10 B5 B6 B11 38.9(10) . . . . ?
B4 B5 B6 B11 101.6(10) . . . . ?
C1 B5 B6 C2 34.8(7) . . . . ?
B10 B5 B6 C2 -60.9(11) . . . . ?
B11 B5 B6 C2 -99.8(10) . . . . ?
B4 B5 B6 C2 1.8(11) . . . . ?
B8 C2 B6 C1 100.8(9) . . . . ?
B3 C2 B6 C1 33.1(8) . . . . ?
B7 C2 B6 C1 137.6(9) . . . . ?
Ir1 C2 B6 C1 -103.7(8) . . . . ?
B8 C2 B6 B7 -36.9(9) . . . . ?
C1 C2 B6 B7 -137.6(10) . . . . ?
B3 C2 B6 B7 -104.5(10) . . . . ?
Ir1 C2 B6 B7 118.6(9) . . . . ?
B8 C2 B6 B11 2.5(11) . . . . ?
C1 C2 B6 B11 -98.3(10) . . . . ?
B3 C2 B6 B11 -65.2(11) . . . . ?
B7 C2 B6 B11 39.4(9) . . . . ?
Ir1 C2 B6 B11 158.0(7) . . . . ?
B8 C2 B6 B5 65.3(10) . . . . ?
C1 C2 B6 B5 -35.5(8) . . . . ?
B3 C2 B6 B5 -2.4(11) . . . . ?
B7 C2 B6 B5 102.1(10) . . . . ?
Ir1 C2 B6 B5 -139.3(7) . . . . ?
B8 C2 B7 B6 140.1(9) . . . . ?
C1 C2 B7 B6 37.3(8) . . . . ?
B3 C2 B7 B6 102.2(10) . . . . ?
Ir1 C2 B7 B6 -102.4(9) . . . . ?
C1 C2 B7 B8 -102.8(9) . . . . ?
B3 C2 B7 B8 -37.9(9) . . . . ?
B6 C2 B7 B8 -140.1(9) . . . . ?
Ir1 C2 B7 B8 117.6(9) . . . . ?
B8 C2 B7 B12 36.7(8) . . . . ?
C1 C2 B7 B12 -66.1(10) . . . . ?
B3 C2 B7 B12 -1.2(12) . . . . ?
B6 C2 B7 B12 -103.4(10) . . . . ?
Ir1 C2 B7 B12 154.2(8) . . . . ?
B8 C2 B7 B11 100.2(11) . . . . ?
C1 C2 B7 B11 -2.6(12) . . . . ?
B3 C2 B7 B11 62.3(12) . . . . ?
B6 C2 B7 B11 -39.8(9) . . . . ?
Ir1 C2 B7 B11 -142.2(9) . . . . ?
C1 B6 B7 C2 -36.1(8) . . . . ?
B11 B6 B7 C2 -135.8(10) . . . . ?
B5 B6 B7 C2 -98.1(9) . . . . ?
C1 B6 B7 B8 -0.9(13) . . . . ?
B11 B6 B7 B8 -100.6(11) . . . . ?
B5 B6 B7 B8 -62.9(12) . . . . ?
C2 B6 B7 B8 35.2(9) . . . . ?
C1 B6 B7 B12 62.6(12) . . . . ?
B11 B6 B7 B12 -37.1(10) . . . . ?
B5 B6 B7 B12 0.6(13) . . . . ?
C2 B6 B7 B12 98.7(10) . . . . ?
C1 B6 B7 B11 99.7(10) . . . . ?
B5 B6 B7 B11 37.7(9) . . . . ?
C2 B6 B7 B11 135.8(10) . . . . ?
C1 C2 B8 B12 61.5(11) . . . . ?
B3 C2 B8 B12 102.8(10) . . . . ?
B7 C2 B8 B12 -37.7(9) . . . . ?
B6 C2 B8 B12 -1.9(12) . . . . ?
Ir1 C2 B8 B12 -154.1(8) . . . . ?
C1 C2 B8 B7 99.2(9) . . . . ?
B3 C2 B8 B7 140.5(10) . . . . ?
B6 C2 B8 B7 35.8(9) . . . . ?
Ir1 C2 B8 B7 -116.3(10) . . . . ?
C1 C2 B8 B9 -2.6(12) . . . . ?
B3 C2 B8 B9 38.7(9) . . . . ?
B7 C2 B8 B9 -101.8(10) . . . . ?
B6 C2 B8 B9 -66.0(11) . . . . ?
Ir1 C2 B8 B9 141.8(9) . . . . ?
C1 C2 B8 B3 -41.3(8) . . . . ?
B7 C2 B8 B3 -140.5(10) . . . . ?
B6 C2 B8 B3 -104.7(9) . . . . ?
Ir1 C2 B8 B3 103.2(10) . . . . ?
B6 B7 B8 C2 -36.9(9) . . . . ?
B12 B7 B8 C2 -138.4(9) . . . . ?
B11 B7 B8 C2 -101.1(9) . . . . ?
C2 B7 B8 B12 138.4(9) . . . . ?
B6 B7 B8 B12 101.5(11) . . . . ?
B11 B7 B8 B12 37.3(9) . . . . ?
C2 B7 B8 B9 99.6(9) . . . . ?
B6 B7 B8 B9 62.7(12) . . . . ?
B12 B7 B8 B9 -38.8(9) . . . . ?
B11 B7 B8 B9 -1.5(12) . . . . ?
C2 B7 B8 B3 35.3(8) . . . . ?
B6 B7 B8 B3 -1.6(13) . . . . ?
B12 B7 B8 B3 -103.0(10) . . . . ?
B11 B7 B8 B3 -65.7(12) . . . . ?
C1 B3 B8 C2 39.1(8) . . . . ?
B4 B3 B8 C2 100.0(10) . . . . ?
B9 B3 B8 C2 136.7(10) . . . . ?
C2 B3 B8 B12 -100.5(10) . . . . ?
C1 B3 B8 B12 -61.4(11) . . . . ?
B4 B3 B8 B12 -0.5(12) . . . . ?
B9 B3 B8 B12 36.2(10) . . . . ?
C2 B3 B8 B7 -35.8(9) . . . . ?
C1 B3 B8 B7 3.3(12) . . . . ?
B4 B3 B8 B7 64.2(12) . . . . ?
B9 B3 B8 B7 100.9(11) . . . . ?
C2 B3 B8 B9 -136.7(10) . . . . ?
C1 B3 B8 B9 -97.6(10) . . . . ?
B4 B3 B8 B9 -36.7(9) . . . . ?
C1 B4 B9 B10 -96.6(11) . . . . ?
B3 B4 B9 B10 -137.8(11) . . . . ?
B5 B4 B9 B10 -35.5(9) . . . . ?
C1 B4 B9 B8 4.0(13) . . . . ?
B3 B4 B9 B8 -37.2(9) . . . . ?
B10 B4 B9 B8 100.7(11) . . . . ?
B5 B4 B9 B8 65.2(12) . . . . ?
C1 B4 B9 B12 -59.0(12) . . . . ?
B3 B4 B9 B12 -100.2(10) . . . . ?
B10 B4 B9 B12 37.7(10) . . . . ?
B5 B4 B9 B12 2.1(12) . . . . ?
C1 B4 B9 B3 41.2(9) . . . . ?
B10 B4 B9 B3 137.8(11) . . . . ?
B5 B4 B9 B3 102.3(10) . . . . ?
C2 B8 B9 B10 64.0(12) . . . . ?
B12 B8 B9 B10 -38.4(10) . . . . ?
B7 B8 B9 B10 0.3(12) . . . . ?
B3 B8 B9 B10 102.1(11) . . . . ?
C2 B8 B9 B4 -0.9(13) . . . . ?
B12 B8 B9 B4 -103.4(11) . . . . ?
B7 B8 B9 B4 -64.6(12) . . . . ?
B3 B8 B9 B4 37.2(10) . . . . ?
C2 B8 B9 B12 102.4(10) . . . . ?
B7 B8 B9 B12 38.7(9) . . . . ?
B3 B8 B9 B12 140.5(10) . . . . ?
C2 B8 B9 B3 -38.1(9) . . . . ?
B12 B8 B9 B3 -140.5(10) . . . . ?
B7 B8 B9 B3 -101.8(10) . . . . ?
C2 B3 B9 B10 -62.9(12) . . . . ?
C1 B3 B9 B10 -1.8(12) . . . . ?
B8 B3 B9 B10 -99.9(11) . . . . ?
B4 B3 B9 B10 38.6(10) . . . . ?
C2 B3 B9 B4 -101.5(10) . . . . ?
C1 B3 B9 B4 -40.4(8) . . . . ?
B8 B3 B9 B4 -138.5(10) . . . . ?
C2 B3 B9 B8 37.0(8) . . . . ?
C1 B3 B9 B8 98.1(9) . . . . ?
B4 B3 B9 B8 138.5(10) . . . . ?
C2 B3 B9 B12 1.8(13) . . . . ?
C1 B3 B9 B12 62.9(11) . . . . ?
B8 B3 B9 B12 -35.1(9) . . . . ?
B4 B3 B9 B12 103.3(11) . . . . ?
B4 B9 B10 B5 38.0(10) . . . . ?
B8 B9 B10 B5 -63.4(13) . . . . ?
B12 B9 B10 B5 -101.0(11) . . . . ?
B3 B9 B10 B5 0.1(14) . . . . ?
B4 B9 B10 B11 102.4(11) . . . . ?
B8 B9 B10 B11 0.9(14) . . . . ?
B12 B9 B10 B11 -36.7(9) . . . . ?
B3 B9 B10 B11 64.4(13) . . . . ?
B4 B9 B10 B12 139.0(10) . . . . ?
B8 B9 B10 B12 37.6(9) . . . . ?
B3 B9 B10 B12 101.1(11) . . . . ?
B8 B9 B10 B4 -101.4(10) . . . . ?
B12 B9 B10 B4 -139.0(10) . . . . ?
B3 B9 B10 B4 -37.9(9) . . . . ?
C1 B5 B10 B9 1.7(13) . . . . ?
B11 B5 B10 B9 101.2(11) . . . . ?
B6 B5 B10 B9 62.7(13) . . . . ?
B4 B5 B10 B9 -37.2(10) . . . . ?
C1 B5 B10 B11 -99.5(10) . . . . ?
B6 B5 B10 B11 -38.5(9) . . . . ?
B4 B5 B10 B11 -138.4(10) . . . . ?
C1 B5 B10 B12 -63.0(12) . . . . ?
B11 B5 B10 B12 36.5(10) . . . . ?
B6 B5 B10 B12 -2.0(14) . . . . ?
B4 B5 B10 B12 -101.9(12) . . . . ?
C1 B5 B10 B4 38.9(8) . . . . ?
B11 B5 B10 B4 138.4(10) . . . . ?
B6 B5 B10 B4 99.9(10) . . . . ?
C1 B4 B10 B9 99.4(10) . . . . ?
B3 B4 B10 B9 37.7(9) . . . . ?
B5 B4 B10 B9 138.9(10) . . . . ?
C1 B4 B10 B5 -39.5(8) . . . . ?
B9 B4 B10 B5 -138.9(10) . . . . ?
B3 B4 B10 B5 -101.2(10) . . . . ?
C1 B4 B10 B11 -1.7(13) . . . . ?
B9 B4 B10 B11 -101.2(11) . . . . ?
B3 B4 B10 B11 -63.4(13) . . . . ?
B5 B4 B10 B11 37.8(9) . . . . ?
C1 B4 B10 B12 62.3(12) . . . . ?
B9 B4 B10 B12 -37.1(10) . . . . ?
B3 B4 B10 B12 0.6(14) . . . . ?
B5 B4 B10 B12 101.8(11) . . . . ?
C1 B6 B11 B7 -98.6(10) . . . . ?
B5 B6 B11 B7 -138.0(10) . . . . ?
C2 B6 B11 B7 -38.4(9) . . . . ?
C1 B6 B11 B5 39.4(8) . . . . ?
B7 B6 B11 B5 138.0(10) . . . . ?
C2 B6 B11 B5 99.6(9) . . . . ?
C1 B6 B11 B10 0.9(12) . . . . ?
B7 B6 B11 B10 99.5(11) . . . . ?
B5 B6 B11 B10 -38.5(9) . . . . ?
C2 B6 B11 B10 61.1(11) . . . . ?
C1 B6 B11 B12 -62.3(11) . . . . ?
B7 B6 B11 B12 36.3(9) . . . . ?
B5 B6 B11 B12 -101.7(11) . . . . ?
C2 B6 B11 B12 -2.1(12) . . . . ?
C2 B7 B11 B6 40.6(9) . . . . ?
B8 B7 B11 B6 102.1(10) . . . . ?
B12 B7 B11 B6 139.0(10) . . . . ?
C2 B7 B11 B5 3.0(13) . . . . ?
B6 B7 B11 B5 -37.6(9) . . . . ?
B8 B7 B11 B5 64.5(12) . . . . ?
B12 B7 B11 B5 101.4(11) . . . . ?
C2 B7 B11 B10 -59.4(12) . . . . ?
B6 B7 B11 B10 -100.0(10) . . . . ?
B8 B7 B11 B10 2.0(13) . . . . ?
B12 B7 B11 B10 39.0(10) . . . . ?
C2 B7 B11 B12 -98.4(10) . . . . ?
B6 B7 B11 B12 -139.0(10) . . . . ?
B8 B7 B11 B12 -37.0(9) . . . . ?
C1 B5 B11 B6 -39.0(8) . . . . ?
B10 B5 B11 B6 -136.2(11) . . . . ?
B4 B5 B11 B6 -99.1(10) . . . . ?
C1 B5 B11 B7 -2.2(12) . . . . ?
B10 B5 B11 B7 -99.4(12) . . . . ?
B6 B5 B11 B7 36.8(9) . . . . ?
B4 B5 B11 B7 -62.3(12) . . . . ?
C1 B5 B11 B10 97.2(10) . . . . ?
B6 B5 B11 B10 136.2(11) . . . . ?
B4 B5 B11 B10 37.2(10) . . . . ?
C1 B5 B11 B12 60.8(11) . . . . ?
B10 B5 B11 B12 -36.4(10) . . . . ?
B6 B5 B11 B12 99.8(10) . . . . ?
B4 B5 B11 B12 0.7(12) . . . . ?
B9 B10 B11 B6 -63.5(13) . . . . ?
B5 B10 B11 B6 39.0(9) . . . . ?
B12 B10 B11 B6 -100.5(10) . . . . ?
B4 B10 B11 B6 0.5(14) . . . . ?
B9 B10 B11 B7 -1.8(14) . . . . ?
B5 B10 B11 B7 100.7(10) . . . . ?
B12 B10 B11 B7 -38.8(9) . . . . ?
B4 B10 B11 B7 62.2(12) . . . . ?
B9 B10 B11 B5 -102.5(12) . . . . ?
B12 B10 B11 B5 -139.5(11) . . . . ?
B4 B10 B11 B5 -38.5(10) . . . . ?
B9 B10 B11 B12 37.0(9) . . . . ?
B5 B10 B11 B12 139.5(10) . . . . ?
B4 B10 B11 B12 101.0(11) . . . . ?
C2 B8 B12 B7 37.6(9) . . . . ?
B9 B8 B12 B7 137.0(10) . . . . ?
B3 B8 B12 B7 100.9(10) . . . . ?
C2 B8 B12 B9 -99.4(10) . . . . ?
B7 B8 B12 B9 -137.0(10) . . . . ?
B3 B8 B12 B9 -36.1(9) . . . . ?
C2 B8 B12 B11 0.6(13) . . . . ?
B7 B8 B12 B11 -37.1(9) . . . . ?
B9 B8 B12 B11 100.0(11) . . . . ?
B3 B8 B12 B11 63.9(12) . . . . ?
C2 B8 B12 B10 -62.4(12) . . . . ?
B7 B8 B12 B10 -100.0(11) . . . . ?
B9 B8 B12 B10 37.0(9) . . . . ?
B3 B8 B12 B10 0.9(13) . . . . ?
C2 B7 B12 B8 -35.9(8) . . . . ?
B6 B7 B12 B8 -101.4(10) . . . . ?
B11 B7 B12 B8 -138.5(10) . . . . ?
C2 B7 B12 B9 2.3(12) . . . . ?
B6 B7 B12 B9 -63.2(13) . . . . ?
B8 B7 B12 B9 38.3(9) . . . . ?
B11 B7 B12 B9 -100.3(11) . . . . ?
C2 B7 B12 B11 102.6(9) . . . . ?
B6 B7 B12 B11 37.1(9) . . . . ?
B8 B7 B12 B11 138.5(10) . . . . ?
C2 B7 B12 B10 63.7(12) . . . . ?
B6 B7 B12 B10 -1.8(14) . . . . ?
B8 B7 B12 B10 99.7(10) . . . . ?
B11 B7 B12 B10 -38.9(10) . . . . ?
B10 B9 B12 B8 137.4(10) . . . . ?
B4 B9 B12 B8 99.5(10) . . . . ?
B3 B9 B12 B8 35.5(9) . . . . ?
B10 B9 B12 B7 99.3(11) . . . . ?
B4 B9 B12 B7 61.4(12) . . . . ?
B8 B9 B12 B7 -38.1(9) . . . . ?
B3 B9 B12 B7 -2.6(13) . . . . ?
B10 B9 B12 B11 36.2(10) . . . . ?
B4 B9 B12 B11 -1.7(13) . . . . ?
B8 B9 B12 B11 -101.2(10) . . . . ?
B3 B9 B12 B11 -65.7(12) . . . . ?
B4 B9 B12 B10 -37.9(10) . . . . ?
B8 B9 B12 B10 -137.4(10) . . . . ?
B3 B9 B12 B10 -101.9(12) . . . . ?
B6 B11 B12 B8 1.0(13) . . . . ?
B7 B11 B12 B8 37.0(9) . . . . ?
B5 B11 B12 B8 -62.9(12) . . . . ?
B10 B11 B12 B8 -99.0(11) . . . . ?
B6 B11 B12 B7 -35.9(9) . . . . ?
B5 B11 B12 B7 -99.8(10) . . . . ?
B10 B11 B12 B7 -136.0(11) . . . . ?
B6 B11 B12 B9 64.4(12) . . . . ?
B7 B11 B12 B9 100.4(10) . . . . ?
B5 B11 B12 B9 0.6(13) . . . . ?
B10 B11 B12 B9 -35.6(10) . . . . ?
B6 B11 B12 B10 100.0(11) . . . . ?
B7 B11 B12 B10 136.0(11) . . . . ?
B5 B11 B12 B10 36.1(10) . . . . ?
B9 B10 B12 B8 -37.8(9) . . . . ?
B5 B10 B12 B8 64.9(13) . . . . ?
B11 B10 B12 B8 101.5(11) . . . . ?
B4 B10 B12 B8 -0.9(14) . . . . ?
B9 B10 B12 B7 -100.4(10) . . . . ?
B5 B10 B12 B7 2.3(14) . . . . ?
B11 B10 B12 B7 38.9(10) . . . . ?
B4 B10 B12 B7 -63.5(13) . . . . ?
B5 B10 B12 B9 102.7(12) . . . . ?
B11 B10 B12 B9 139.3(10) . . . . ?
B4 B10 B12 B9 36.9(10) . . . . ?
B9 B10 B12 B11 -139.3(10) . . . . ?
B5 B10 B12 B11 -36.6(10) . . . . ?
B4 B10 B12 B11 -102.5(11) . . . . ?
C4 N1 C3 C1 -175.3(10) . . . . ?
C4 N1 C3 S1 4.2(16) . . . . ?
C2 C1 C3 N1 179.3(9) . . . . ?
B4 C1 C3 N1 -40.6(15) . . . . ?
B3 C1 C3 N1 -112.8(11) . . . . ?
B6 C1 C3 N1 108.2(12) . . . . ?
B5 C1 C3 N1 36.2(15) . . . . ?
C2 C1 C3 S1 -0.2(12) . . . . ?
B4 C1 C3 S1 139.9(9) . . . . ?
B3 C1 C3 S1 67.7(11) . . . . ?
B6 C1 C3 S1 -71.3(11) . . . . ?
B5 C1 C3 S1 -143.3(8) . . . . ?
Ir1 S1 C3 N1 -179.2(9) . . . . ?
Ir1 S1 C3 C1 0.3(9) . . . . ?
C3 N1 C4 C5 -116.0(13) . . . . ?
C3 N1 C4 C9 71.6(15) . . . . ?
C9 C4 C5 C6 -3.0(18) . . . . ?
N1 C4 C5 C6 -175.7(11) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -3(2) . . . . ?
C7 C8 C9 C4 2(2) . . . . ?
C5 C4 C9 C8 1(2) . . . . ?
N1 C4 C9 C8 173.6(12) . . . . ?
C14 C10 C11 C12 3.4(13) . . . . ?
C15 C10 C11 C12 -172.3(11) . . . . ?
Ir1 C10 C11 C12 63.0(8) . . . . ?
C14 C10 C11 C16 -178.3(11) . . . . ?
C15 C10 C11 C16 5.9(19) . . . . ?
Ir1 C10 C11 C16 -118.7(11) . . . . ?
C14 C10 C11 Ir1 -59.6(8) . . . . ?
C15 C10 C11 Ir1 124.7(12) . . . . ?
C10 C11 C12 C13 -3.9(13) . . . . ?
C16 C11 C12 C13 178.0(12) . . . . ?
Ir1 C11 C12 C13 59.7(8) . . . . ?
C10 C11 C12 C17 175.3(11) . . . . ?
C16 C11 C12 C17 -3(2) . . . . ?
Ir1 C11 C12 C17 -121.1(11) . . . . ?
C10 C11 C12 Ir1 -63.6(8) . . . . ?
C16 C11 C12 Ir1 118.3(13) . . . . ?
C11 C12 C13 C14 2.8(13) . . . . ?
C17 C12 C13 C14 -176.4(11) . . . . ?
Ir1 C12 C13 C14 62.3(8) . . . . ?
C11 C12 C13 C18 174.9(12) . . . . ?
C17 C12 C13 C18 -4(2) . . . . ?
Ir1 C12 C13 C18 -125.6(13) . . . . ?
C11 C12 C13 Ir1 -59.5(8) . . . . ?
C17 C12 C13 Ir1 121.3(12) . . . . ?
C11 C10 C14 C13 -1.7(14) . . . . ?
C15 C10 C14 C13 174.3(11) . . . . ?
Ir1 C10 C14 C13 -61.5(8) . . . . ?
C11 C10 C14 C19 -178.6(13) . . . . ?
C15 C10 C14 C19 -3(2) . . . . ?
Ir1 C10 C14 C19 121.6(15) . . . . ?
C11 C10 C14 Ir1 59.9(8) . . . . ?
C15 C10 C14 Ir1 -124.2(12) . . . . ?
C12 C13 C14 C10 -0.7(14) . . . . ?
C18 C13 C14 C10 -172.9(12) . . . . ?
Ir1 C13 C14 C10 63.4(8) . . . . ?
C12 C13 C14 C19 176.5(11) . . . . ?
C18 C13 C14 C19 4(2) . . . . ?
Ir1 C13 C14 C19 -119.3(12) . . . . ?
C12 C13 C14 Ir1 -64.2(8) . . . . ?
C18 C13 C14 Ir1 123.7(13) . . . . ?

_refine_diff_density_max         1.041
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.180

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1572306'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-10-16 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            'C20 H33 B10 Cl3 Ir N S'
_chemical_formula_weight         726.18

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2270(15)
_cell_length_b                   26.087(3)
_cell_length_c                   9.7410(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.654(2)
_cell_angle_gamma                90
_cell_volume                     2926.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4419
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.40

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    4.922
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            20620
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         27.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6589
_reflns_number_gt                4814
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0361P)²+2.7862P] 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         6589
_refine_ls_number_parameters     337
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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 0.77639(2) 0.10301(2) 0.76336(3) 0.02130(8) Uani 1 1 d . . . . .
Cl1 Cl 0.66985(14) 0.14535(6) 0.89945(17) 0.0272(3) Uani 1 1 d . . . . .
S1 S 0.86811(13) 0.17914(6) 0.74767(18) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.8160(5) 0.2571(2) 0.5648(6) 0.0266(13) Uani 1 1 d . . . . .
H1 H 0.762(5) 0.278(2) 0.515(7) 0.014(16) Uiso 1 1 d . . . . .
C1 C 0.6740(5) 0.1884(2) 0.5040(7) 0.0233(14) Uani 1 1 d . . . . .
C2 C 0.5692(5) 0.1826(2) 0.5689(7) 0.0215(13) Uani 1 1 d D . . . .
H2 H 0.572(5) 0.200(2) 0.661(4) 0.026 Uiso 1 1 d D U . . .
B3 B 0.5538(6) 0.2275(3) 0.4345(8) 0.0227(16) Uani 1 1 d . . . . .
H3 H 0.5522 0.2700 0.4496 0.027 Uiso 1 1 calc R U . . .
B4 B 0.6227(6) 0.1987(3) 0.3215(8) 0.0275(17) Uani 1 1 d . . . . .
H4 H 0.6666 0.2225 0.2597 0.033 Uiso 1 1 calc R U . . .
B5 B 0.6811(7) 0.1375(3) 0.4018(8) 0.0256(16) Uani 1 1 d . . . . .
H5 H 0.7632 0.1217 0.3916 0.031 Uiso 1 1 calc R U . . .
B6 B 0.6507(6) 0.1253(3) 0.5691(8) 0.0207(15) Uani 1 1 d . . . . .
B7 B 0.4955(6) 0.1281(3) 0.5146(8) 0.0229(16) Uani 1 1 d . . . . .
H7 H 0.4521 0.1058 0.5802 0.027 Uiso 1 1 calc R U . . .
B8 B 0.4378(6) 0.1886(3) 0.4359(8) 0.0257(16) Uani 1 1 d . . . . .
H8 H 0.3583 0.2057 0.4504 0.031 Uiso 1 1 calc R U . . .
B9 B 0.4700(6) 0.1964(3) 0.2716(9) 0.0280(17) Uani 1 1 d . . . . .
H9 H 0.4118 0.2179 0.1751 0.034 Uiso 1 1 calc R U . . .
B10 B 0.5477(7) 0.1411(3) 0.2520(9) 0.0321(19) Uani 1 1 d . . . . .
H10 H 0.5404 0.1264 0.1413 0.038 Uiso 1 1 calc R U . . .
B11 B 0.5633(6) 0.0985(3) 0.4005(8) 0.0276(16) Uani 1 1 d . . . . .
H11 H 0.5649 0.0559 0.3861 0.033 Uiso 1 1 calc R U . . .
B12 B 0.4324(6) 0.1351(3) 0.3221(9) 0.0282(17) Uani 1 1 d . . . . .
H12 H 0.3480 0.1163 0.2590 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7862(5) 0.2121(2) 0.6004(7) 0.0230(14) Uani 1 1 d . . . . .
C4 C 0.9226(5) 0.2823(2) 0.6525(7) 0.0237(14) Uani 1 1 d . . . . .
C5 C 1.0227(5) 0.2740(3) 0.6232(9) 0.0380(19) Uani 1 1 d . . . . .
H5A H 1.0230 0.2524 0.5446 0.046 Uiso 1 1 calc R U . . .
C6 C 1.1255(6) 0.2978(3) 0.7114(10) 0.048(2) Uani 1 1 d . . . . .
H6 H 1.1964 0.2913 0.6946 0.057 Uiso 1 1 calc R U . . .
C7 C 1.1241(5) 0.3303(3) 0.8216(8) 0.0344(18) Uani 1 1 d . . . . .
H7A H 1.1934 0.3470 0.8791 0.041 Uiso 1 1 calc R U . . .
C8 C 1.0206(6) 0.3388(3) 0.8491(9) 0.0407(19) Uani 1 1 d . . . . .
H8A H 1.0190 0.3605 0.9267 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9207(6) 0.3150(3) 0.7611(9) 0.0354(17) Uani 1 1 d . . . . .
H9A H 0.8492 0.3215 0.7765 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7572(6) 0.0251(2) 0.8353(7) 0.0292(16) Uani 1 1 d . . . . .
C11 C 0.7875(6) 0.0226(3) 0.7080(8) 0.0326(17) Uani 1 1 d . . . . .
C12 C 0.8985(7) 0.0475(3) 0.7366(8) 0.0348(17) Uani 1 1 d . . . . .
C13 C 0.9425(6) 0.0610(2) 0.8922(7) 0.0297(16) Uani 1 1 d . . . . .
C14 C 0.8572(6) 0.0484(2) 0.9507(7) 0.0274(15) Uani 1 1 d . . . . .
C15 C 0.6520(7) 0.0049(3) 0.8587(9) 0.047(2) Uani 1 1 d . . . . .
H15A H 0.5869 0.0055 0.7664 0.070 Uiso 1 1 calc R U . . .
H15B H 0.6332 0.0262 0.9306 0.070 Uiso 1 1 calc R U . . .
H15C H 0.6660 -0.0305 0.8945 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7243(8) -0.0081(3) 0.5745(9) 0.056(3) Uani 1 1 d . . . . .
H16A H 0.7533 -0.0434 0.5872 0.084 Uiso 1 1 calc R U . . .
H16B H 0.7374 0.0072 0.4894 0.084 Uiso 1 1 calc R U . . .
H16C H 0.6410 -0.0080 0.5598 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9652(8) 0.0509(4) 0.6320(10) 0.057(3) Uani 1 1 d . . . . .
H17A H 1.0193 0.0220 0.6483 0.085 Uiso 1 1 calc R U . . .
H17B H 1.0089 0.0832 0.6480 0.085 Uiso 1 1 calc R U . . .
H17C H 0.9110 0.0499 0.5316 0.085 Uiso 1 1 calc R U . . .
C18 C 1.0584(6) 0.0853(3) 0.9676(9) 0.043(2) Uani 1 1 d . . . . .
H18A H 1.0748 0.1106 0.9027 0.065 Uiso 1 1 calc R U . . .
H18B H 1.1188 0.0588 0.9926 0.065 Uiso 1 1 calc R U . . .
H18C H 1.0572 0.1023 1.0568 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8604(8) 0.0545(3) 1.1043(8) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.9394 0.0633 1.1666 0.067 Uiso 1 1 calc R U . . .
H19B H 0.8370 0.0222 1.1380 0.067 Uiso 1 1 calc R U . . .
H19C H 0.8069 0.0818 1.1093 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3527(8) 0.1301(5) 0.8453(12) 0.085(4) Uani 1 1 d . . . . .
H20A H 0.3703 0.1309 0.9521 0.102 Uiso 1 1 calc R U . . .
H20B H 0.4238 0.1405 0.8254 0.102 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3165(4) 0.06813(14) 0.7834(4) 0.1065(12) Uani 1 1 d . . . . .
Cl3 Cl 0.2459(4) 0.17288(18) 0.7663(6) 0.154(2) Uani 1 1 d . U . . .


_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 B6 2.079(7) . ?
Ir1 C12 2.158(7) . ?
Ir1 C11 2.182(7) . ?
Ir1 C10 2.188(6) . ?
Ir1 C14 2.263(6) . ?
Ir1 C13 2.277(6) . ?
Ir1 S1 2.3111(16) . ?
Ir1 Cl1 2.4159(17) . ?
S1 C3 1.683(6) . ?
N1 C3 1.311(8) . ?
N1 C4 1.453(8) . ?
N1 H1 0.87(6) . ?
C1 C3 1.510(8) . ?
C1 C2 1.616(9) . ?
C1 B5 1.680(10) . ?
C1 B4 1.695(10) . ?
C1 B3 1.728(9) . ?
C1 B6 1.821(9) . ?
C2 B7 1.672(9) . ?
C2 B8 1.698(9) . ?
C2 B3 1.718(10) . ?
C2 B6 1.797(10) . ?
C2 H2 0.99(2) . ?
B3 B8 1.746(10) . ?
B3 B4 1.764(11) . ?
B3 B9 1.770(11) . ?
B3 H3 1.1200 . ?
B4 B9 1.765(10) . ?
B4 B10 1.770(11) . ?
B4 B5 1.815(11) . ?
B4 H4 1.1200 . ?
B5 B11 1.760(11) . ?
B5 B10 1.788(10) . ?
B5 B6 1.817(10) . ?
B5 H5 1.1200 . ?
B6 B11 1.774(10) . ?
B6 B7 1.793(10) . ?
B7 B11 1.771(11) . ?
B7 B12 1.781(11) . ?
B7 B8 1.794(10) . ?
B7 H7 1.1200 . ?
B8 B12 1.771(11) . ?
B8 B9 1.784(12) . ?
B8 H8 1.1200 . ?
B9 B10 1.772(12) . ?
B9 B12 1.780(11) . ?
B9 H9 1.1200 . ?
B10 B12 1.768(12) . ?
B10 B11 1.784(11) . ?
B10 H10 1.1200 . ?
B11 B12 1.798(10) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C4 C5 1.365(9) . ?
C4 C9 1.366(10) . ?
C5 C6 1.406(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.373(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(10) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.411(10) . ?
C10 C15 1.478(10) . ?
C10 C14 1.485(9) . ?
C11 C12 1.444(10) . ?
C11 C16 1.501(10) . ?
C12 C13 1.470(9) . ?
C12 C17 1.508(11) . ?
C13 C14 1.386(10) . ?
C13 C18 1.500(10) . ?
C14 C19 1.492(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Cl3 1.693(12) . ?
C20 Cl2 1.730(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
B6 Ir1 C12 114.0(3) . . ?
B6 Ir1 C11 97.6(3) . . ?
C12 Ir1 C11 38.9(3) . . ?
B6 Ir1 C10 115.2(3) . . ?
C12 Ir1 C10 64.4(3) . . ?
C11 Ir1 C10 37.7(3) . . ?
B6 Ir1 C14 154.0(3) . . ?
C12 Ir1 C14 62.8(3) . . ?
C11 Ir1 C14 63.1(2) . . ?
C10 Ir1 C14 38.9(2) . . ?
B6 Ir1 C13 152.3(3) . . ?
C12 Ir1 C13 38.6(2) . . ?
C11 Ir1 C13 63.6(3) . . ?
C10 Ir1 C13 63.1(3) . . ?
C14 Ir1 C13 35.5(2) . . ?
B6 Ir1 S1 85.8(2) . . ?
C12 Ir1 S1 101.4(2) . . ?
C11 Ir1 S1 137.6(2) . . ?
C10 Ir1 S1 157.83(18) . . ?
C14 Ir1 S1 120.27(17) . . ?
C13 Ir1 S1 95.02(18) . . ?
B6 Ir1 Cl1 90.1(2) . . ?
C12 Ir1 Cl1 153.6(2) . . ?
C11 Ir1 Cl1 131.7(2) . . ?
C10 Ir1 Cl1 96.5(2) . . ?
C14 Ir1 Cl1 90.84(18) . . ?
C13 Ir1 Cl1 117.60(18) . . ?
S1 Ir1 Cl1 90.37(6) . . ?
C3 S1 Ir1 109.4(2) . . ?
C3 N1 C4 121.6(5) . . ?
C3 N1 H1 119(4) . . ?
C4 N1 H1 114(4) . . ?
C3 C1 C2 118.0(5) . . ?
C3 C1 B5 118.4(5) . . ?
C2 C1 B5 111.3(5) . . ?
C3 C1 B4 121.7(5) . . ?
C2 C1 B4 111.3(5) . . ?
B5 C1 B4 65.1(4) . . ?
C3 C1 B3 118.5(5) . . ?
C2 C1 B3 61.7(4) . . ?
B5 C1 B3 116.2(5) . . ?
B4 C1 B3 62.0(4) . . ?
C3 C1 B6 111.6(5) . . ?
C2 C1 B6 62.7(4) . . ?
B5 C1 B6 62.4(4) . . ?
B4 C1 B6 117.5(5) . . ?
B3 C1 B6 117.2(5) . . ?
C1 C2 B7 111.7(5) . . ?
C1 C2 B8 111.3(5) . . ?
B7 C2 B8 64.3(4) . . ?
C1 C2 B3 62.3(4) . . ?
B7 C2 B3 115.4(5) . . ?
B8 C2 B3 61.5(4) . . ?
C1 C2 B6 64.2(4) . . ?
B7 C2 B6 62.1(4) . . ?
B8 C2 B6 117.4(5) . . ?
B3 C2 B6 119.1(5) . . ?
C1 C2 H2 121(4) . . ?
B7 C2 H2 121(4) . . ?
B8 C2 H2 113(4) . . ?
B3 C2 H2 110(4) . . ?
B6 C2 H2 122(4) . . ?
C2 B3 C1 55.9(4) . . ?
C2 B3 B8 58.7(4) . . ?
C1 B3 B8 104.0(5) . . ?
C2 B3 B4 103.5(5) . . ?
C1 B3 B4 58.1(4) . . ?
B8 B3 B4 108.5(6) . . ?
C2 B3 B9 104.7(5) . . ?
C1 B3 B9 104.0(5) . . ?
B8 B3 B9 61.0(4) . . ?
B4 B3 B9 59.9(4) . . ?
C2 B3 H3 125.2 . . ?
C1 B3 H3 125.6 . . ?
B8 B3 H3 121.6 . . ?
B4 B3 H3 122.4 . . ?
B9 B3 H3 122.7 . . ?
C1 B4 B3 59.9(4) . . ?
C1 B4 B9 105.5(5) . . ?
B3 B4 B9 60.2(4) . . ?
C1 B4 B10 103.2(5) . . ?
B3 B4 B10 107.7(6) . . ?
B9 B4 B10 60.2(5) . . ?
C1 B4 B5 57.1(4) . . ?
B3 B4 B5 107.9(5) . . ?
B9 B4 B5 108.4(6) . . ?
B10 B4 B5 59.8(4) . . ?
C1 B4 H4 125.1 . . ?
B3 B4 H4 121.0 . . ?
B9 B4 H4 121.6 . . ?
B10 B4 H4 123.0 . . ?
B5 B4 H4 121.9 . . ?
C1 B5 B11 104.8(5) . . ?
C1 B5 B10 103.1(5) . . ?
B11 B5 B10 60.4(4) . . ?
C1 B5 B4 57.9(4) . . ?
B11 B5 B4 107.6(5) . . ?
B10 B5 B4 58.8(4) . . ?
C1 B5 B6 62.6(4) . . ?
B11 B5 B6 59.5(4) . . ?
B10 B5 B6 109.6(6) . . ?
B4 B5 B6 111.8(6) . . ?
C1 B5 H5 124.7 . . ?
B11 B5 H5 123.0 . . ?
B10 B5 H5 123.1 . . ?
B4 B5 H5 121.2 . . ?
B6 B5 H5 118.4 . . ?
B11 B6 B7 59.6(4) . . ?
B11 B6 C2 99.5(5) . . ?
B7 B6 C2 55.5(4) . . ?
B11 B6 B5 58.7(4) . . ?
B7 B6 B5 104.0(5) . . ?
C2 B6 B5 97.7(5) . . ?
B11 B6 C1 98.6(5) . . ?
B7 B6 C1 97.7(5) . . ?
C2 B6 C1 53.1(4) . . ?
B5 B6 C1 55.0(4) . . ?
B11 B6 Ir1 139.7(5) . . ?
B7 B6 Ir1 131.7(5) . . ?
C2 B6 Ir1 118.3(4) . . ?
B5 B6 Ir1 123.6(4) . . ?
C1 B6 Ir1 114.6(4) . . ?
C2 B7 B11 104.7(5) . . ?
C2 B7 B12 104.0(5) . . ?
B11 B7 B12 60.8(4) . . ?
C2 B7 B6 62.4(4) . . ?
B11 B7 B6 59.7(4) . . ?
B12 B7 B6 110.9(5) . . ?
C2 B7 B8 58.6(4) . . ?
B11 B7 B8 108.4(6) . . ?
B12 B7 B8 59.4(4) . . ?
B6 B7 B8 112.8(5) . . ?
C2 B7 H7 124.7 . . ?
B11 B7 H7 122.9 . . ?
B12 B7 H7 122.2 . . ?
B6 B7 H7 117.9 . . ?
B8 B7 H7 120.5 . . ?
C2 B8 B3 59.8(4) . . ?
C2 B8 B12 103.4(5) . . ?
B3 B8 B12 108.2(6) . . ?
C2 B8 B9 104.9(5) . . ?
B3 B8 B9 60.2(4) . . ?
B12 B8 B9 60.1(5) . . ?
C2 B8 B7 57.1(4) . . ?
B3 B8 B7 108.1(5) . . ?
B12 B8 B7 59.9(4) . . ?
B9 B8 B7 108.1(6) . . ?
C2 B8 H8 125.3 . . ?
B3 B8 H8 120.8 . . ?
B12 B8 H8 122.8 . . ?
B9 B8 H8 122.1 . . ?
B7 B8 H8 121.9 . . ?
B4 B9 B3 59.9(4) . . ?
B4 B9 B10 60.1(4) . . ?
B3 B9 B10 107.4(5) . . ?
B4 B9 B12 107.5(5) . . ?
B3 B9 B12 106.8(5) . . ?
B10 B9 B12 59.7(5) . . ?
B4 B9 B8 106.8(5) . . ?
B3 B9 B8 58.9(4) . . ?
B10 B9 B8 107.0(6) . . ?
B12 B9 B8 59.6(4) . . ?
B4 B9 H9 121.9 . . ?
B3 B9 H9 122.4 . . ?
B10 B9 H9 122.0 . . ?
B12 B9 H9 122.2 . . ?
B8 B9 H9 122.7 . . ?
B12 B10 B4 107.8(6) . . ?
B12 B10 B9 60.4(5) . . ?
B4 B10 B9 59.8(4) . . ?
B12 B10 B11 60.8(5) . . ?
B4 B10 B11 108.5(5) . . ?
B9 B10 B11 109.6(6) . . ?
B12 B10 B5 107.9(6) . . ?
B4 B10 B5 61.3(4) . . ?
B9 B10 B5 109.3(6) . . ?
B11 B10 B5 59.0(4) . . ?
B12 B10 H10 121.7 . . ?
B4 B10 H10 121.5 . . ?
B9 B10 H10 120.8 . . ?
B11 B10 H10 121.2 . . ?
B5 B10 H10 121.4 . . ?
B5 B11 B7 107.4(5) . . ?
B5 B11 B6 61.9(4) . . ?
B7 B11 B6 60.7(4) . . ?
B5 B11 B10 60.6(4) . . ?
B7 B11 B10 107.0(6) . . ?
B6 B11 B10 111.8(6) . . ?
B5 B11 B12 107.8(5) . . ?
B7 B11 B12 59.8(4) . . ?
B6 B11 B12 110.9(6) . . ?
B10 B11 B12 59.1(4) . . ?
B5 B11 H11 121.7 . . ?
B7 B11 H11 122.8 . . ?
B6 B11 H11 118.4 . . ?
B10 B11 H11 121.2 . . ?
B12 B11 H11 121.5 . . ?
B10 B12 B8 107.7(5) . . ?
B10 B12 B9 59.9(5) . . ?
B8 B12 B9 60.3(4) . . ?
B10 B12 B7 107.3(5) . . ?
B8 B12 B7 60.7(4) . . ?
B9 B12 B7 108.8(5) . . ?
B10 B12 B11 60.0(4) . . ?
B8 B12 B11 108.2(5) . . ?
B9 B12 B11 108.6(5) . . ?
B7 B12 B11 59.3(4) . . ?
B10 B12 H12 122.2 . . ?
B8 B12 H12 121.4 . . ?
B9 B12 H12 121.1 . . ?
B7 B12 H12 121.7 . . ?
B11 B12 H12 121.7 . . ?
N1 C3 C1 118.5(5) . . ?
N1 C3 S1 123.0(5) . . ?
C1 C3 S1 118.5(5) . . ?
C5 C4 C9 120.9(6) . . ?
C5 C4 N1 119.7(6) . . ?
C9 C4 N1 119.5(6) . . ?
C4 C5 C6 118.8(8) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C7 C6 C5 120.5(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.9(6) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 118.6(7) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C4 C9 C8 121.3(7) . . ?
C4 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C15 128.2(7) . . ?
C11 C10 C14 107.0(6) . . ?
C15 C10 C14 124.6(7) . . ?
C11 C10 Ir1 70.9(4) . . ?
C15 C10 Ir1 125.0(5) . . ?
C14 C10 Ir1 73.3(4) . . ?
C10 C11 C12 108.5(6) . . ?
C10 C11 C16 125.2(7) . . ?
C12 C11 C16 125.7(7) . . ?
C10 C11 Ir1 71.4(4) . . ?
C12 C11 Ir1 69.7(4) . . ?
C16 C11 Ir1 132.1(5) . . ?
C11 C12 C13 107.6(6) . . ?
C11 C12 C17 125.7(7) . . ?
C13 C12 C17 126.0(7) . . ?
C11 C12 Ir1 71.5(4) . . ?
C13 C12 Ir1 75.1(4) . . ?
C17 C12 Ir1 126.5(5) . . ?
C14 C13 C12 107.6(6) . . ?
C14 C13 C18 128.0(7) . . ?
C12 C13 C18 124.4(7) . . ?
C14 C13 Ir1 71.7(4) . . ?
C12 C13 Ir1 66.3(4) . . ?
C18 C13 Ir1 125.9(5) . . ?
C13 C14 C10 109.1(6) . . ?
C13 C14 C19 128.2(6) . . ?
C10 C14 C19 122.7(7) . . ?
C13 C14 Ir1 72.8(4) . . ?
C10 C14 Ir1 67.8(3) . . ?
C19 C14 Ir1 126.9(5) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl3 C20 Cl2 112.9(5) . . ?
Cl3 C20 H20A 109.0 . . ?
Cl2 C20 H20A 109.0 . . ?
Cl3 C20 H20B 109.0 . . ?
Cl2 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?

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
C3 C1 C2 B7 -142.6(5) . . . . ?
B5 C1 C2 B7 -0.9(7) . . . . ?
B4 C1 C2 B7 69.6(6) . . . . ?
B3 C1 C2 B7 108.2(5) . . . . ?
B6 C1 C2 B7 -41.3(5) . . . . ?
C3 C1 C2 B8 147.6(5) . . . . ?
B5 C1 C2 B8 -70.7(6) . . . . ?
B4 C1 C2 B8 -0.2(7) . . . . ?
B3 C1 C2 B8 38.4(5) . . . . ?
B6 C1 C2 B8 -111.1(5) . . . . ?
C3 C1 C2 B3 109.2(6) . . . . ?
B5 C1 C2 B3 -109.1(5) . . . . ?
B4 C1 C2 B3 -38.6(5) . . . . ?
B6 C1 C2 B3 -149.5(5) . . . . ?
C3 C1 C2 B6 -101.3(6) . . . . ?
B5 C1 C2 B6 40.4(5) . . . . ?
B4 C1 C2 B6 110.9(6) . . . . ?
B3 C1 C2 B6 149.5(5) . . . . ?
B7 C2 B3 C1 -102.3(6) . . . . ?
B8 C2 B3 C1 -138.8(5) . . . . ?
B6 C2 B3 C1 -31.5(5) . . . . ?
C1 C2 B3 B8 138.8(5) . . . . ?
B7 C2 B3 B8 36.5(5) . . . . ?
B6 C2 B3 B8 107.3(6) . . . . ?
C1 C2 B3 B4 35.1(4) . . . . ?
B7 C2 B3 B4 -67.2(6) . . . . ?
B8 C2 B3 B4 -103.7(6) . . . . ?
B6 C2 B3 B4 3.6(7) . . . . ?
C1 C2 B3 B9 97.1(5) . . . . ?
B7 C2 B3 B9 -5.2(7) . . . . ?
B8 C2 B3 B9 -41.7(5) . . . . ?
B6 C2 B3 B9 65.6(6) . . . . ?
C3 C1 B3 C2 -108.3(6) . . . . ?
B5 C1 B3 C2 101.3(6) . . . . ?
B4 C1 B3 C2 138.8(5) . . . . ?
B6 C1 B3 C2 30.4(5) . . . . ?
C3 C1 B3 B8 -143.8(6) . . . . ?
C2 C1 B3 B8 -35.5(5) . . . . ?
B5 C1 B3 B8 65.8(7) . . . . ?
B4 C1 B3 B8 103.3(6) . . . . ?
B6 C1 B3 B8 -5.0(7) . . . . ?
C3 C1 B3 B4 112.9(6) . . . . ?
C2 C1 B3 B4 -138.8(5) . . . . ?
B5 C1 B3 B4 -37.5(6) . . . . ?
B6 C1 B3 B4 -108.4(6) . . . . ?
C3 C1 B3 B9 153.2(6) . . . . ?
C2 C1 B3 B9 -98.5(5) . . . . ?
B5 C1 B3 B9 2.8(7) . . . . ?
B4 C1 B3 B9 40.3(5) . . . . ?
B6 C1 B3 B9 -68.1(6) . . . . ?
C3 C1 B4 B3 -107.9(6) . . . . ?
C2 C1 B4 B3 38.5(5) . . . . ?
B5 C1 B4 B3 142.9(5) . . . . ?
B6 C1 B4 B3 107.9(6) . . . . ?
C3 C1 B4 B9 -148.7(6) . . . . ?
C2 C1 B4 B9 -2.3(7) . . . . ?
B5 C1 B4 B9 102.2(6) . . . . ?
B3 C1 B4 B9 -40.8(5) . . . . ?
B6 C1 B4 B9 67.1(7) . . . . ?
C3 C1 B4 B10 149.0(6) . . . . ?
C2 C1 B4 B10 -64.6(6) . . . . ?
B5 C1 B4 B10 39.9(5) . . . . ?
B3 C1 B4 B10 -103.0(6) . . . . ?
B6 C1 B4 B10 4.8(7) . . . . ?
C3 C1 B4 B5 109.2(7) . . . . ?
C2 C1 B4 B5 -104.4(6) . . . . ?
B3 C1 B4 B5 -142.9(5) . . . . ?
B6 C1 B4 B5 -35.1(5) . . . . ?
C2 B3 B4 C1 -34.1(4) . . . . ?
B8 B3 B4 C1 -95.2(5) . . . . ?
B9 B3 B4 C1 -133.5(6) . . . . ?
C2 B3 B4 B9 99.4(5) . . . . ?
C1 B3 B4 B9 133.5(6) . . . . ?
B8 B3 B4 B9 38.3(5) . . . . ?
C2 B3 B4 B10 61.2(6) . . . . ?
C1 B3 B4 B10 95.3(5) . . . . ?
B8 B3 B4 B10 0.1(7) . . . . ?
B9 B3 B4 B10 -38.2(5) . . . . ?
C2 B3 B4 B5 -2.0(6) . . . . ?
C1 B3 B4 B5 32.1(4) . . . . ?
B8 B3 B4 B5 -63.1(6) . . . . ?
B9 B3 B4 B5 -101.4(6) . . . . ?
C3 C1 B5 B11 144.2(6) . . . . ?
C2 C1 B5 B11 2.6(6) . . . . ?
B4 C1 B5 B11 -101.7(5) . . . . ?
B3 C1 B5 B11 -65.4(6) . . . . ?
B6 C1 B5 B11 43.2(4) . . . . ?
C3 C1 B5 B10 -153.5(6) . . . . ?
C2 C1 B5 B10 65.0(6) . . . . ?
B4 C1 B5 B10 -39.4(5) . . . . ?
B3 C1 B5 B10 -3.0(7) . . . . ?
B6 C1 B5 B10 105.5(6) . . . . ?
C3 C1 B5 B4 -114.1(6) . . . . ?
C2 C1 B5 B4 104.4(5) . . . . ?
B3 C1 B5 B4 36.4(5) . . . . ?
B6 C1 B5 B4 144.9(5) . . . . ?
C3 C1 B5 B6 101.0(6) . . . . ?
C2 C1 B5 B6 -40.6(5) . . . . ?
B4 C1 B5 B6 -144.9(5) . . . . ?
B3 C1 B5 B6 -108.5(6) . . . . ?
B3 B4 B5 C1 -33.2(5) . . . . ?
B9 B4 B5 C1 -96.9(6) . . . . ?
B10 B4 B5 C1 -133.8(6) . . . . ?
C1 B4 B5 B11 96.8(6) . . . . ?
B3 B4 B5 B11 63.5(6) . . . . ?
B9 B4 B5 B11 -0.2(7) . . . . ?
B10 B4 B5 B11 -37.0(5) . . . . ?
C1 B4 B5 B10 133.8(6) . . . . ?
B3 B4 B5 B10 100.5(6) . . . . ?
B9 B4 B5 B10 36.8(5) . . . . ?
C1 B4 B5 B6 33.3(5) . . . . ?
B3 B4 B5 B6 0.1(7) . . . . ?
B9 B4 B5 B6 -63.6(7) . . . . ?
B10 B4 B5 B6 -100.4(6) . . . . ?
C1 C2 B6 B11 -93.7(5) . . . . ?
B7 C2 B6 B11 42.4(5) . . . . ?
B8 C2 B6 B11 8.1(7) . . . . ?
B3 C2 B6 B11 -62.7(6) . . . . ?
C1 C2 B6 B7 -136.0(5) . . . . ?
B8 C2 B6 B7 -34.2(5) . . . . ?
B3 C2 B6 B7 -105.1(6) . . . . ?
C1 C2 B6 B5 -34.3(4) . . . . ?
B7 C2 B6 B5 101.8(5) . . . . ?
B8 C2 B6 B5 67.5(6) . . . . ?
B3 C2 B6 B5 -3.4(6) . . . . ?
B7 C2 B6 C1 136.0(5) . . . . ?
B8 C2 B6 C1 101.8(6) . . . . ?
B3 C2 B6 C1 30.9(5) . . . . ?
C1 C2 B6 Ir1 100.8(5) . . . . ?
B7 C2 B6 Ir1 -123.2(5) . . . . ?
B8 C2 B6 Ir1 -157.4(5) . . . . ?
B3 C2 B6 Ir1 131.7(5) . . . . ?
C1 B5 B6 B11 129.8(5) . . . . ?
B10 B5 B6 B11 34.9(5) . . . . ?
B4 B5 B6 B11 98.2(6) . . . . ?
C1 B5 B6 B7 89.6(5) . . . . ?
B11 B5 B6 B7 -40.2(5) . . . . ?
B10 B5 B6 B7 -5.3(7) . . . . ?
B4 B5 B6 B7 58.0(6) . . . . ?
C1 B5 B6 C2 33.4(4) . . . . ?
B11 B5 B6 C2 -96.5(5) . . . . ?
B10 B5 B6 C2 -61.6(6) . . . . ?
B4 B5 B6 C2 1.7(6) . . . . ?
B11 B5 B6 C1 -129.8(5) . . . . ?
B10 B5 B6 C1 -94.9(6) . . . . ?
B4 B5 B6 C1 -31.6(5) . . . . ?
C1 B5 B6 Ir1 -98.3(5) . . . . ?
B11 B5 B6 Ir1 131.9(6) . . . . ?
B10 B5 B6 Ir1 166.8(5) . . . . ?
B4 B5 B6 Ir1 -129.9(5) . . . . ?
C3 C1 B6 B11 -153.2(5) . . . . ?
C2 C1 B6 B11 95.5(5) . . . . ?
B5 C1 B6 B11 -41.6(5) . . . . ?
B4 C1 B6 B11 -5.6(7) . . . . ?
B3 C1 B6 B11 65.3(6) . . . . ?
C3 C1 B6 B7 146.6(5) . . . . ?
C2 C1 B6 B7 35.3(4) . . . . ?
B5 C1 B6 B7 -101.8(5) . . . . ?
B4 C1 B6 B7 -65.8(6) . . . . ?
B3 C1 B6 B7 5.1(7) . . . . ?
C3 C1 B6 C2 111.3(6) . . . . ?
B5 C1 B6 C2 -137.0(5) . . . . ?
B4 C1 B6 C2 -101.0(5) . . . . ?
B3 C1 B6 C2 -30.1(5) . . . . ?
C3 C1 B6 B5 -111.7(6) . . . . ?
C2 C1 B6 B5 137.0(5) . . . . ?
B4 C1 B6 B5 36.0(5) . . . . ?
B3 C1 B6 B5 106.9(6) . . . . ?
C3 C1 B6 Ir1 3.4(7) . . . . ?
C2 C1 B6 Ir1 -107.9(5) . . . . ?
B5 C1 B6 Ir1 115.0(5) . . . . ?
B4 C1 B6 Ir1 151.0(4) . . . . ?
B3 C1 B6 Ir1 -138.1(5) . . . . ?
C1 C2 B7 B11 -1.2(6) . . . . ?
B8 C2 B7 B11 102.8(6) . . . . ?
B3 C2 B7 B11 67.4(6) . . . . ?
B6 C2 B7 B11 -43.5(5) . . . . ?
C1 C2 B7 B12 -64.2(6) . . . . ?
B8 C2 B7 B12 39.8(5) . . . . ?
B3 C2 B7 B12 4.4(7) . . . . ?
B6 C2 B7 B12 -106.5(5) . . . . ?
C1 C2 B7 B6 42.3(5) . . . . ?
B8 C2 B7 B6 146.3(6) . . . . ?
B3 C2 B7 B6 110.9(6) . . . . ?
C1 C2 B7 B8 -104.1(6) . . . . ?
B3 C2 B7 B8 -35.4(5) . . . . ?
B6 C2 B7 B8 -146.3(6) . . . . ?
B11 B6 B7 C2 -129.6(5) . . . . ?
B5 B6 B7 C2 -89.8(5) . . . . ?
C1 B6 B7 C2 -34.0(4) . . . . ?
Ir1 B6 B7 C2 99.0(6) . . . . ?
C2 B6 B7 B11 129.6(5) . . . . ?
B5 B6 B7 B11 39.7(5) . . . . ?
C1 B6 B7 B11 95.5(5) . . . . ?
Ir1 B6 B7 B11 -131.4(7) . . . . ?
B11 B6 B7 B12 -34.2(5) . . . . ?
C2 B6 B7 B12 95.4(6) . . . . ?
B5 B6 B7 B12 5.6(7) . . . . ?
C1 B6 B7 B12 61.3(6) . . . . ?
Ir1 B6 B7 B12 -165.6(5) . . . . ?
B11 B6 B7 B8 -98.7(6) . . . . ?
C2 B6 B7 B8 30.9(5) . . . . ?
B5 B6 B7 B8 -58.9(7) . . . . ?
C1 B6 B7 B8 -3.2(6) . . . . ?
Ir1 B6 B7 B8 129.9(6) . . . . ?
C1 C2 B8 B3 -38.8(5) . . . . ?
B7 C2 B8 B3 -143.4(6) . . . . ?
B6 C2 B8 B3 -109.9(6) . . . . ?
C1 C2 B8 B12 64.7(6) . . . . ?
B7 C2 B8 B12 -40.0(5) . . . . ?
B3 C2 B8 B12 103.5(6) . . . . ?
B6 C2 B8 B12 -6.5(7) . . . . ?
C1 C2 B8 B9 2.5(7) . . . . ?
B7 C2 B8 B9 -102.1(6) . . . . ?
B3 C2 B8 B9 41.3(5) . . . . ?
B6 C2 B8 B9 -68.6(7) . . . . ?
C1 C2 B8 B7 104.6(6) . . . . ?
B3 C2 B8 B7 143.4(6) . . . . ?
B6 C2 B8 B7 33.5(5) . . . . ?
C1 B3 B8 C2 34.2(5) . . . . ?
B4 B3 B8 C2 94.8(5) . . . . ?
B9 B3 B8 C2 132.6(5) . . . . ?
C2 B3 B8 B12 -95.2(5) . . . . ?
C1 B3 B8 B12 -60.9(6) . . . . ?
B4 B3 B8 B12 -0.4(7) . . . . ?
B9 B3 B8 B12 37.5(5) . . . . ?
C2 B3 B8 B9 -132.6(5) . . . . ?
C1 B3 B8 B9 -98.4(5) . . . . ?
B4 B3 B8 B9 -37.8(5) . . . . ?
C2 B3 B8 B7 -31.8(5) . . . . ?
C1 B3 B8 B7 2.5(7) . . . . ?
B4 B3 B8 B7 63.0(6) . . . . ?
B9 B3 B8 B7 100.9(6) . . . . ?
B11 B7 B8 C2 -96.3(5) . . . . ?
B12 B7 B8 C2 -133.8(5) . . . . ?
B6 B7 B8 C2 -32.2(5) . . . . ?
C2 B7 B8 B3 32.8(5) . . . . ?
B11 B7 B8 B3 -63.5(6) . . . . ?
B12 B7 B8 B3 -101.0(6) . . . . ?
B6 B7 B8 B3 0.6(8) . . . . ?
C2 B7 B8 B12 133.8(5) . . . . ?
B11 B7 B8 B12 37.5(5) . . . . ?
B6 B7 B8 B12 101.6(6) . . . . ?
C2 B7 B8 B9 96.4(5) . . . . ?
B11 B7 B8 B9 0.2(6) . . . . ?
B12 B7 B8 B9 -37.3(5) . . . . ?
B6 B7 B8 B9 64.2(6) . . . . ?
C1 B4 B9 B3 40.6(5) . . . . ?
B10 B4 B9 B3 137.2(6) . . . . ?
B5 B4 B9 B3 100.5(6) . . . . ?
C1 B4 B9 B10 -96.6(6) . . . . ?
B3 B4 B9 B10 -137.2(6) . . . . ?
B5 B4 B9 B10 -36.7(5) . . . . ?
C1 B4 B9 B12 -59.0(7) . . . . ?
B3 B4 B9 B12 -99.6(6) . . . . ?
B10 B4 B9 B12 37.6(5) . . . . ?
B5 B4 B9 B12 0.9(7) . . . . ?
C1 B4 B9 B8 3.7(7) . . . . ?
B3 B4 B9 B8 -36.9(5) . . . . ?
B10 B4 B9 B8 100.2(6) . . . . ?
B5 B4 B9 B8 63.5(7) . . . . ?
C2 B3 B9 B4 -97.2(5) . . . . ?
C1 B3 B9 B4 -39.3(5) . . . . ?
B8 B3 B9 B4 -137.8(6) . . . . ?
C2 B3 B9 B10 -59.1(7) . . . . ?
C1 B3 B9 B10 -1.2(7) . . . . ?
B8 B3 B9 B10 -99.7(6) . . . . ?
B4 B3 B9 B10 38.1(5) . . . . ?
C2 B3 B9 B12 3.6(6) . . . . ?
C1 B3 B9 B12 61.5(6) . . . . ?
B8 B3 B9 B12 -36.9(5) . . . . ?
B4 B3 B9 B12 100.9(6) . . . . ?
C2 B3 B9 B8 40.5(5) . . . . ?
C1 B3 B9 B8 98.4(5) . . . . ?
B4 B3 B9 B8 137.8(6) . . . . ?
C2 B8 B9 B4 -3.8(7) . . . . ?
B3 B8 B9 B4 37.4(5) . . . . ?
B12 B8 B9 B4 -100.8(6) . . . . ?
B7 B8 B9 B4 -63.5(6) . . . . ?
C2 B8 B9 B3 -41.2(5) . . . . ?
B12 B8 B9 B3 -138.2(5) . . . . ?
B7 B8 B9 B3 -100.9(5) . . . . ?
C2 B8 B9 B10 59.3(6) . . . . ?
B3 B8 B9 B10 100.4(5) . . . . ?
B12 B8 B9 B10 -37.7(5) . . . . ?
B7 B8 B9 B10 -0.5(6) . . . . ?
C2 B8 B9 B12 97.0(5) . . . . ?
B3 B8 B9 B12 138.2(5) . . . . ?
B7 B8 B9 B12 37.3(5) . . . . ?
C1 B4 B10 B12 62.5(6) . . . . ?
B3 B4 B10 B12 0.3(7) . . . . ?
B9 B4 B10 B12 -38.0(5) . . . . ?
B5 B4 B10 B12 101.1(6) . . . . ?
C1 B4 B10 B9 100.5(6) . . . . ?
B3 B4 B10 B9 38.3(5) . . . . ?
B5 B4 B10 B9 139.0(6) . . . . ?
C1 B4 B10 B11 -1.9(7) . . . . ?
B3 B4 B10 B11 -64.1(7) . . . . ?
B9 B4 B10 B11 -102.4(6) . . . . ?
B5 B4 B10 B11 36.6(5) . . . . ?
C1 B4 B10 B5 -38.5(5) . . . . ?
B3 B4 B10 B5 -100.8(6) . . . . ?
B9 B4 B10 B5 -139.0(6) . . . . ?
B4 B9 B10 B12 137.6(6) . . . . ?
B3 B9 B10 B12 99.6(6) . . . . ?
B8 B9 B10 B12 37.7(5) . . . . ?
B3 B9 B10 B4 -38.0(5) . . . . ?
B12 B9 B10 B4 -137.6(6) . . . . ?
B8 B9 B10 B4 -99.9(6) . . . . ?
B4 B9 B10 B11 100.6(6) . . . . ?
B3 B9 B10 B11 62.5(7) . . . . ?
B12 B9 B10 B11 -37.1(5) . . . . ?
B8 B9 B10 B11 0.6(7) . . . . ?
B4 B9 B10 B5 37.6(5) . . . . ?
B3 B9 B10 B5 -0.5(8) . . . . ?
B12 B9 B10 B5 -100.1(6) . . . . ?
B8 B9 B10 B5 -62.4(7) . . . . ?
C1 B5 B10 B12 -62.1(7) . . . . ?
B11 B5 B10 B12 37.7(6) . . . . ?
B4 B5 B10 B12 -101.0(6) . . . . ?
B6 B5 B10 B12 3.2(8) . . . . ?
C1 B5 B10 B4 38.9(5) . . . . ?
B11 B5 B10 B4 138.7(6) . . . . ?
B6 B5 B10 B4 104.1(6) . . . . ?
C1 B5 B10 B9 2.0(7) . . . . ?
B11 B5 B10 B9 101.8(7) . . . . ?
B4 B5 B10 B9 -36.9(5) . . . . ?
B6 B5 B10 B9 67.2(7) . . . . ?
C1 B5 B10 B11 -99.8(6) . . . . ?
B4 B5 B10 B11 -138.7(6) . . . . ?
B6 B5 B10 B11 -34.5(5) . . . . ?
C1 B5 B11 B7 -3.2(6) . . . . ?
B10 B5 B11 B7 -100.1(6) . . . . ?
B4 B5 B11 B7 -63.7(6) . . . . ?
B6 B5 B11 B7 41.6(5) . . . . ?
C1 B5 B11 B6 -44.9(5) . . . . ?
B10 B5 B11 B6 -141.7(6) . . . . ?
B4 B5 B11 B6 -105.3(6) . . . . ?
C1 B5 B11 B10 96.8(6) . . . . ?
B4 B5 B11 B10 36.3(5) . . . . ?
B6 B5 B11 B10 141.7(6) . . . . ?
C1 B5 B11 B12 59.8(6) . . . . ?
B10 B5 B11 B12 -37.0(5) . . . . ?
B4 B5 B11 B12 -0.6(7) . . . . ?
B6 B5 B11 B12 104.7(6) . . . . ?
C2 B7 B11 B5 2.8(6) . . . . ?
B12 B7 B11 B5 100.9(6) . . . . ?
B6 B7 B11 B5 -42.2(5) . . . . ?
B8 B7 B11 B5 64.0(6) . . . . ?
C2 B7 B11 B6 44.9(5) . . . . ?
B12 B7 B11 B6 143.0(5) . . . . ?
B8 B7 B11 B6 106.2(5) . . . . ?
C2 B7 B11 B10 -61.0(6) . . . . ?
B12 B7 B11 B10 37.1(5) . . . . ?
B6 B7 B11 B10 -105.9(6) . . . . ?
B8 B7 B11 B10 0.2(6) . . . . ?
C2 B7 B11 B12 -98.1(5) . . . . ?
B6 B7 B11 B12 -143.0(5) . . . . ?
B8 B7 B11 B12 -36.9(5) . . . . ?
B7 B6 B11 B5 133.4(5) . . . . ?
C2 B6 B11 B5 93.3(5) . . . . ?
C1 B6 B11 B5 39.5(4) . . . . ?
Ir1 B6 B11 B5 -106.5(8) . . . . ?
C2 B6 B11 B7 -40.1(4) . . . . ?
B5 B6 B11 B7 -133.4(5) . . . . ?
C1 B6 B11 B7 -93.9(5) . . . . ?
Ir1 B6 B11 B7 120.0(7) . . . . ?
B7 B6 B11 B10 97.8(6) . . . . ?
C2 B6 B11 B10 57.7(6) . . . . ?
B5 B6 B11 B10 -35.6(5) . . . . ?
C1 B6 B11 B10 3.9(7) . . . . ?
Ir1 B6 B11 B10 -142.1(6) . . . . ?
B7 B6 B11 B12 33.8(5) . . . . ?
C2 B6 B11 B12 -6.3(6) . . . . ?
B5 B6 B11 B12 -99.6(6) . . . . ?
C1 B6 B11 B12 -60.1(6) . . . . ?
Ir1 B6 B11 B12 153.9(6) . . . . ?
B12 B10 B11 B5 -138.2(6) . . . . ?
B4 B10 B11 B5 -37.7(5) . . . . ?
B9 B10 B11 B5 -101.3(6) . . . . ?
B12 B10 B11 B7 -37.4(5) . . . . ?
B4 B10 B11 B7 63.1(6) . . . . ?
B9 B10 B11 B7 -0.5(7) . . . . ?
B5 B10 B11 B7 100.8(6) . . . . ?
B12 B10 B11 B6 -102.1(6) . . . . ?
B4 B10 B11 B6 -1.5(8) . . . . ?
B9 B10 B11 B6 -65.2(7) . . . . ?
B5 B10 B11 B6 36.1(5) . . . . ?
B4 B10 B11 B12 100.5(6) . . . . ?
B9 B10 B11 B12 36.9(5) . . . . ?
B5 B10 B11 B12 138.2(6) . . . . ?
B4 B10 B12 B8 -0.5(7) . . . . ?
B9 B10 B12 B8 -38.2(5) . . . . ?
B11 B10 B12 B8 101.2(6) . . . . ?
B5 B10 B12 B8 64.3(7) . . . . ?
B4 B10 B12 B9 37.7(5) . . . . ?
B11 B10 B12 B9 139.4(6) . . . . ?
B5 B10 B12 B9 102.5(6) . . . . ?
B4 B10 B12 B7 -64.5(7) . . . . ?
B9 B10 B12 B7 -102.2(6) . . . . ?
B11 B10 B12 B7 37.3(5) . . . . ?
B5 B10 B12 B7 0.3(8) . . . . ?
B4 B10 B12 B11 -101.7(6) . . . . ?
B9 B10 B12 B11 -139.4(6) . . . . ?
B5 B10 B12 B11 -36.9(5) . . . . ?
C2 B8 B12 B10 -61.7(6) . . . . ?
B3 B8 B12 B10 0.5(7) . . . . ?
B9 B8 B12 B10 38.0(5) . . . . ?
B7 B8 B12 B10 -100.2(6) . . . . ?
C2 B8 B12 B9 -99.7(5) . . . . ?
B3 B8 B12 B9 -37.5(5) . . . . ?
B7 B8 B12 B9 -138.3(5) . . . . ?
C2 B8 B12 B7 38.6(5) . . . . ?
B3 B8 B12 B7 100.8(5) . . . . ?
B9 B8 B12 B7 138.3(5) . . . . ?
C2 B8 B12 B11 1.8(7) . . . . ?
B3 B8 B12 B11 64.0(7) . . . . ?
B9 B8 B12 B11 101.5(6) . . . . ?
B7 B8 B12 B11 -36.8(5) . . . . ?
B4 B9 B12 B10 -37.7(5) . . . . ?
B3 B9 B12 B10 -100.7(5) . . . . ?
B8 B9 B12 B10 -137.3(5) . . . . ?
B4 B9 B12 B8 99.5(6) . . . . ?
B3 B9 B12 B8 36.6(5) . . . . ?
B10 B9 B12 B8 137.3(5) . . . . ?
B4 B9 B12 B7 61.7(7) . . . . ?
B3 B9 B12 B7 -1.2(7) . . . . ?
B10 B9 B12 B7 99.5(6) . . . . ?
B8 B9 B12 B7 -37.8(5) . . . . ?
B4 B9 B12 B11 -1.3(7) . . . . ?
B3 B9 B12 B11 -64.2(7) . . . . ?
B10 B9 B12 B11 36.5(5) . . . . ?
B8 B9 B12 B11 -100.8(6) . . . . ?
C2 B7 B12 B10 61.6(7) . . . . ?
B11 B7 B12 B10 -37.6(5) . . . . ?
B6 B7 B12 B10 -3.8(7) . . . . ?
B8 B7 B12 B10 101.0(6) . . . . ?
C2 B7 B12 B8 -39.4(5) . . . . ?
B11 B7 B12 B8 -138.6(5) . . . . ?
B6 B7 B12 B8 -104.8(6) . . . . ?
C2 B7 B12 B9 -1.8(7) . . . . ?
B11 B7 B12 B9 -100.9(6) . . . . ?
B6 B7 B12 B9 -67.2(7) . . . . ?
B8 B7 B12 B9 37.6(5) . . . . ?
C2 B7 B12 B11 99.2(5) . . . . ?
B6 B7 B12 B11 33.8(5) . . . . ?
B8 B7 B12 B11 138.6(5) . . . . ?
B5 B11 B12 B10 37.6(5) . . . . ?
B7 B11 B12 B10 137.8(6) . . . . ?
B6 B11 B12 B10 103.6(6) . . . . ?
B5 B11 B12 B8 -62.8(7) . . . . ?
B7 B11 B12 B8 37.4(5) . . . . ?
B6 B11 B12 B8 3.2(7) . . . . ?
B10 B11 B12 B8 -100.4(6) . . . . ?
B5 B11 B12 B9 1.2(7) . . . . ?
B7 B11 B12 B9 101.3(6) . . . . ?
B6 B11 B12 B9 67.2(7) . . . . ?
B10 B11 B12 B9 -36.4(5) . . . . ?
B5 B11 B12 B7 -100.1(6) . . . . ?
B6 B11 B12 B7 -34.2(5) . . . . ?
B10 B11 B12 B7 -137.8(6) . . . . ?
C4 N1 C3 C1 179.9(6) . . . . ?
C4 N1 C3 S1 -0.8(10) . . . . ?
C2 C1 C3 N1 -112.0(7) . . . . ?
B5 C1 C3 N1 109.0(7) . . . . ?
B4 C1 C3 N1 32.3(9) . . . . ?
B3 C1 C3 N1 -40.8(9) . . . . ?
B6 C1 C3 N1 178.4(6) . . . . ?
C2 C1 C3 S1 68.6(7) . . . . ?
B5 C1 C3 S1 -70.4(7) . . . . ?
B4 C1 C3 S1 -147.1(5) . . . . ?
B3 C1 C3 S1 139.9(5) . . . . ?
B6 C1 C3 S1 -1.0(7) . . . . ?
Ir1 S1 C3 N1 179.2(5) . . . . ?
Ir1 S1 C3 C1 -1.4(6) . . . . ?
C3 N1 C4 C5 90.1(9) . . . . ?
C3 N1 C4 C9 -91.5(8) . . . . ?
C9 C4 C5 C6 3.0(11) . . . . ?
N1 C4 C5 C6 -178.6(7) . . . . ?
C4 C5 C6 C7 -2.3(12) . . . . ?
C5 C6 C7 C8 1.6(13) . . . . ?
C6 C7 C8 C9 -1.6(12) . . . . ?
C5 C4 C9 C8 -3.0(11) . . . . ?
N1 C4 C9 C8 178.5(7) . . . . ?
C7 C8 C9 C4 2.3(12) . . . . ?
C15 C10 C11 C12 -179.9(7) . . . . ?
C14 C10 C11 C12 -4.8(8) . . . . ?
Ir1 C10 C11 C12 60.1(5) . . . . ?
C15 C10 C11 C16 -8.9(12) . . . . ?
C14 C10 C11 C16 166.2(6) . . . . ?
Ir1 C10 C11 C16 -128.9(7) . . . . ?
C15 C10 C11 Ir1 120.0(8) . . . . ?
C14 C10 C11 Ir1 -64.9(4) . . . . ?
C10 C11 C12 C13 5.8(8) . . . . ?
C16 C11 C12 C13 -165.1(6) . . . . ?
Ir1 C11 C12 C13 67.0(4) . . . . ?
C10 C11 C12 C17 176.7(7) . . . . ?
C16 C11 C12 C17 5.8(11) . . . . ?
Ir1 C11 C12 C17 -122.1(7) . . . . ?
C10 C11 C12 Ir1 -61.2(5) . . . . ?
C16 C11 C12 Ir1 127.9(7) . . . . ?
C11 C12 C13 C14 -4.6(7) . . . . ?
C17 C12 C13 C14 -175.4(7) . . . . ?
Ir1 C12 C13 C14 60.0(5) . . . . ?
C11 C12 C13 C18 177.0(6) . . . . ?
C17 C12 C13 C18 6.2(11) . . . . ?
Ir1 C12 C13 C18 -118.4(6) . . . . ?
C11 C12 C13 Ir1 -64.6(5) . . . . ?
C17 C12 C13 Ir1 124.6(7) . . . . ?
C12 C13 C14 C10 1.6(7) . . . . ?
C18 C13 C14 C10 -180.0(6) . . . . ?
Ir1 C13 C14 C10 58.3(4) . . . . ?
C12 C13 C14 C19 179.6(7) . . . . ?
C18 C13 C14 C19 -2.1(12) . . . . ?
Ir1 C13 C14 C19 -123.8(7) . . . . ?
C12 C13 C14 Ir1 -56.7(4) . . . . ?
C18 C13 C14 Ir1 121.7(7) . . . . ?
C11 C10 C14 C13 1.9(8) . . . . ?
C15 C10 C14 C13 177.3(7) . . . . ?
Ir1 C10 C14 C13 -61.4(5) . . . . ?
C11 C10 C14 C19 -176.1(6) . . . . ?
C15 C10 C14 C19 -0.8(11) . . . . ?
Ir1 C10 C14 C19 120.5(6) . . . . ?
C11 C10 C14 Ir1 63.3(5) . . . . ?
C15 C10 C14 Ir1 -121.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl1 0.87(6) 2.38(6) 3.213(6) 160(5) 4_565

_refine_diff_density_max         1.194
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1572304'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2017-10-16 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            'C25 H36 B10 Ir N O4 S'
_chemical_formula_weight         746.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   10.0392(2)
_cell_length_b                   12.9768(2)
_cell_length_c                   24.0642(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3135.00(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      70.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    9.116
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            13147
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.870
_diffrn_reflns_theta_max         70.023
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5545
_reflns_number_gt                5415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.994

_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0041P)²] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.089(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5545
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0412
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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 0.46463(2) 0.52223(2) 0.34297(2) 0.01564(5) Uani 1 1 d . . . . .
S1 S 0.33894(9) 0.67652(7) 0.35042(6) 0.0175(2) Uani 1 1 d . . . . .
N1 N 0.1310(4) 0.7189(3) 0.4218(2) 0.0298(11) Uani 1 1 d . . . . .
O1 O 0.1092(3) 0.7575(2) 0.27973(18) 0.0329(9) Uani 1 1 d . . . . .
O2 O 0.1103(4) 0.6314(3) 0.2153(2) 0.0480(11) Uani 1 1 d . . . . .
O3 O 0.3806(3) 0.5314(3) 0.18405(14) 0.0284(7) Uani 1 1 d . . . . .
O4 O 0.2764(4) 0.3956(3) 0.22230(18) 0.0357(9) Uani 1 1 d . . . . .
C1 C 0.1947(4) 0.5413(3) 0.4191(2) 0.0237(11) Uani 1 1 d . . . . .
C2 C 0.3113(4) 0.4591(3) 0.3933(2) 0.0197(11) Uani 1 1 d . . . . .
B3 B 0.3189(6) 0.4996(4) 0.4631(3) 0.0237(13) Uani 1 1 d . . . . .
H3 H 0.4014 0.5488 0.4797 0.028 Uiso 1 1 calc R U . . .
B4 B 0.1505(5) 0.5145(5) 0.4862(3) 0.0318(13) Uani 1 1 d . . . . .
H4 H 0.1228 0.5734 0.5182 0.038 Uiso 1 1 calc R U . . .
B5 B 0.0440(5) 0.4853(4) 0.4297(3) 0.0314(12) Uani 1 1 d . . . . .
H5 H -0.0539 0.5255 0.4247 0.038 Uiso 1 1 calc R U . . .
B6 B 0.1442(5) 0.4523(4) 0.3707(3) 0.0265(13) Uani 1 1 d . . . . .
H6 H 0.1129 0.4703 0.3271 0.032 Uiso 1 1 calc R U . . .
B7 B 0.2354(6) 0.3407(4) 0.3878(3) 0.0261(12) Uani 1 1 d . . . . .
H7 H 0.2637 0.2834 0.3551 0.031 Uiso 1 1 calc R U . . .
B8 B 0.3411(6) 0.3690(4) 0.4440(3) 0.0266(13) Uani 1 1 d . . . . .
H8 H 0.4401 0.3301 0.4484 0.032 Uiso 1 1 calc R U . . .
B9 B 0.2422(6) 0.4010(4) 0.5029(3) 0.0280(12) Uani 1 1 d . . . . .
H9 H 0.2752 0.3837 0.5464 0.034 Uiso 1 1 calc R U . . .
B10 B 0.0709(6) 0.3915(4) 0.4825(3) 0.0367(16) Uani 1 1 d . . . . .
H10 H -0.0091 0.3679 0.5123 0.044 Uiso 1 1 calc R U . . .
B11 B 0.0666(5) 0.3549(4) 0.4114(3) 0.0343(15) Uani 1 1 d . . . . .
H11 H -0.0169 0.3072 0.3944 0.041 Uiso 1 1 calc R U . . .
B12 B 0.1899(6) 0.3029(5) 0.4566(3) 0.0336(15) Uani 1 1 d . . . . .
H12 H 0.1882 0.2200 0.4696 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2071(4) 0.6512(3) 0.4015(2) 0.0223(11) Uani 1 1 d . . . . .
C4 C 0.1427(5) 0.8262(3) 0.4101(3) 0.0308(12) Uani 1 1 d . . . . .
C5 C 0.0292(6) 0.8763(4) 0.3901(3) 0.0439(14) Uani 1 1 d . . . . .
H5A H -0.0515 0.8391 0.3851 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0348(7) 0.9801(4) 0.3777(3) 0.0551(17) Uani 1 1 d . . . . .
H6A H -0.0408 1.0138 0.3625 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1491(7) 1.0343(4) 0.3872(3) 0.0478(16) Uani 1 1 d . . . . .
H7A H 0.1522 1.1058 0.3789 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2592(7) 0.9866(5) 0.4086(3) 0.0484(17) Uani 1 1 d . . . . .
H8A H 0.3377 1.0255 0.4154 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2574(5) 0.8814(4) 0.4205(3) 0.0334(12) Uani 1 1 d . . . . .
H9A H 0.3339 0.8484 0.4355 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2648(4) 0.6253(3) 0.2883(2) 0.0199(10) Uani 1 1 d . . . . .
C11 C 0.3372(4) 0.5399(3) 0.2788(2) 0.0200(10) Uani 1 1 d . . . . .
C12 C 0.1543(4) 0.6696(4) 0.2567(2) 0.0258(11) Uani 1 1 d . . . . .
C13 C 0.0090(6) 0.8129(5) 0.2480(3) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.0371 0.8175 0.2091 0.083 Uiso 1 1 calc R U . . .
H13B H -0.0016 0.8824 0.2633 0.083 Uiso 1 1 calc R U . . .
H13C H -0.0761 0.7760 0.2502 0.083 Uiso 1 1 calc R U . . .
C14 C 0.3244(4) 0.4804(4) 0.2260(2) 0.0237(10) Uani 1 1 d . . . . .
C15 C 0.3771(6) 0.4801(5) 0.1313(2) 0.0405(12) Uani 1 1 d . . . . .
H15A H 0.4296 0.4166 0.1333 0.061 Uiso 1 1 calc R U . . .
H15B H 0.4145 0.5255 0.1027 0.061 Uiso 1 1 calc R U . . .
H15C H 0.2847 0.4633 0.1218 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6516(4) 0.4834(5) 0.3928(2) 0.0247(11) Uani 1 1 d . . . . .
C17 C 0.6255(4) 0.4042(3) 0.3511(3) 0.0241(11) Uani 1 1 d . . . . .
C18 C 0.6314(4) 0.4528(3) 0.2964(3) 0.0269(12) Uani 1 1 d . . . . .
C19 C 0.6568(4) 0.5611(4) 0.3044(3) 0.0260(12) Uani 1 1 d . . . . .
C20 C 0.6706(4) 0.5781(4) 0.3634(3) 0.0271(12) Uani 1 1 d . . . . .
C21 C 0.6730(5) 0.4672(5) 0.4532(3) 0.0431(15) Uani 1 1 d . . . . .
H21A H 0.7609 0.4363 0.4593 0.065 Uiso 1 1 calc R U . . .
H21B H 0.6040 0.4211 0.4678 0.065 Uiso 1 1 calc R U . . .
H21C H 0.6683 0.5336 0.4725 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6181(5) 0.2910(4) 0.3604(3) 0.0412(16) Uani 1 1 d . . . . .
H22A H 0.7049 0.2599 0.3523 0.062 Uiso 1 1 calc R U . . .
H22B H 0.5505 0.2613 0.3357 0.062 Uiso 1 1 calc R U . . .
H22C H 0.5939 0.2774 0.3991 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6233(6) 0.3984(5) 0.2424(3) 0.0431(15) Uani 1 1 d . . . . .
H23A H 0.5996 0.4476 0.2132 0.065 Uiso 1 1 calc R U . . .
H23B H 0.5552 0.3445 0.2445 0.065 Uiso 1 1 calc R U . . .
H23C H 0.7098 0.3672 0.2339 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6815(6) 0.6364(5) 0.2588(3) 0.0433(16) Uani 1 1 d . . . . .
H24A H 0.6635 0.7063 0.2723 0.065 Uiso 1 1 calc R U . . .
H24B H 0.6227 0.6210 0.2274 0.065 Uiso 1 1 calc R U . . .
H24C H 0.7746 0.6315 0.2468 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7018(6) 0.6800(4) 0.3902(3) 0.0422(16) Uani 1 1 d . . . . .
H25A H 0.6507 0.6868 0.4247 0.063 Uiso 1 1 calc R U . . .
H25B H 0.6778 0.7361 0.3648 0.063 Uiso 1 1 calc R U . . .
H25C H 0.7972 0.6836 0.3986 0.063 Uiso 1 1 calc R U . . .


_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 C11 2.018(5) . ?
Ir1 C2 2.123(5) . ?
Ir1 C19 2.200(5) . ?
Ir1 C18 2.207(5) . ?
Ir1 C17 2.235(4) . ?
Ir1 C20 2.246(4) . ?
Ir1 C16 2.284(4) . ?
Ir1 S1 2.3733(9) . ?
S1 C10 1.797(5) . ?
S1 C3 1.836(5) . ?
N1 C3 1.262(6) . ?
N1 C4 1.425(6) . ?
O1 C12 1.346(6) . ?
O1 C13 1.453(6) . ?
O2 C12 1.198(7) . ?
O3 C14 1.332(6) . ?
O3 C15 1.433(6) . ?
O4 C14 1.205(6) . ?
C1 C3 1.494(6) . ?
C1 B5 1.697(7) . ?
C1 C2 1.701(5) . ?
C1 B4 1.710(8) . ?
C1 B6 1.717(8) . ?
C1 B3 1.723(7) . ?
C2 B8 1.715(7) . ?
C2 B7 1.720(6) . ?
C2 B3 1.761(8) . ?
C2 B6 1.766(7) . ?
B3 B8 1.770(7) . ?
B3 B9 1.774(8) . ?
B3 B4 1.790(8) . ?
B3 H3 1.1200 . ?
B4 B5 1.771(9) . ?
B4 B9 1.782(8) . ?
B4 B10 1.787(8) . ?
B4 H4 1.1200 . ?
B5 B11 1.763(9) . ?
B5 B10 1.780(8) . ?
B5 B6 1.792(8) . ?
B5 H5 1.1200 . ?
B6 B7 1.762(8) . ?
B6 B11 1.778(8) . ?
B6 H6 1.1200 . ?
B7 B8 1.757(9) . ?
B7 B12 1.786(9) . ?
B7 B11 1.796(8) . ?
B7 H7 1.1200 . ?
B8 B12 1.770(8) . ?
B8 B9 1.780(9) . ?
B8 H8 1.1200 . ?
B9 B12 1.772(9) . ?
B9 B10 1.793(8) . ?
B9 H9 1.1200 . ?
B10 B12 1.772(9) . ?
B10 B11 1.777(11) . ?
B10 H10 1.1200 . ?
B11 B12 1.781(9) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C4 C9 1.379(7) . ?
C4 C5 1.397(8) . ?
C5 C6 1.382(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.365(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.367(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(8) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.345(6) . ?
C10 C12 1.463(7) . ?
C11 C14 1.493(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.432(7) . ?
C16 C17 1.460(8) . ?
C16 C21 1.484(8) . ?
C17 C18 1.461(8) . ?
C17 C22 1.487(6) . ?
C18 C19 1.442(7) . ?
C18 C23 1.479(8) . ?
C19 C20 1.443(8) . ?
C19 C24 1.489(7) . ?
C20 C25 1.505(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C11 Ir1 C2 91.19(18) . . ?
C11 Ir1 C19 102.0(2) . . ?
C2 Ir1 C19 164.84(18) . . ?
C11 Ir1 C18 98.0(2) . . ?
C2 Ir1 C18 133.01(18) . . ?
C19 Ir1 C18 38.21(18) . . ?
C11 Ir1 C17 127.1(2) . . ?
C2 Ir1 C17 102.09(16) . . ?
C19 Ir1 C17 63.92(17) . . ?
C18 Ir1 C17 38.4(2) . . ?
C11 Ir1 C20 135.58(19) . . ?
C2 Ir1 C20 131.9(2) . . ?
C19 Ir1 C20 37.9(2) . . ?
C18 Ir1 C20 62.91(19) . . ?
C17 Ir1 C20 62.40(16) . . ?
C11 Ir1 C16 161.43(18) . . ?
C2 Ir1 C16 102.17(18) . . ?
C19 Ir1 C16 63.4(2) . . ?
C18 Ir1 C16 63.5(2) . . ?
C17 Ir1 C16 37.7(2) . . ?
C20 Ir1 C16 36.86(18) . . ?
C11 Ir1 S1 67.96(12) . . ?
C2 Ir1 S1 84.09(12) . . ?
C19 Ir1 S1 107.73(12) . . ?
C18 Ir1 S1 141.82(14) . . ?
C17 Ir1 S1 162.91(13) . . ?
C20 Ir1 S1 101.56(13) . . ?
C16 Ir1 S1 125.70(15) . . ?
C10 S1 C3 101.1(2) . . ?
C10 S1 Ir1 81.12(14) . . ?
C3 S1 Ir1 106.45(14) . . ?
C3 N1 C4 123.6(4) . . ?
C12 O1 C13 115.8(5) . . ?
C14 O3 C15 115.5(4) . . ?
C3 C1 B5 121.7(4) . . ?
C3 C1 C2 116.0(4) . . ?
B5 C1 C2 113.6(3) . . ?
C3 C1 B4 118.9(4) . . ?
B5 C1 B4 62.6(3) . . ?
C2 C1 B4 113.3(3) . . ?
C3 C1 B6 118.3(5) . . ?
B5 C1 B6 63.3(3) . . ?
C2 C1 B6 62.2(3) . . ?
B4 C1 B6 115.3(4) . . ?
C3 C1 B3 114.4(4) . . ?
B5 C1 B3 114.7(4) . . ?
C2 C1 B3 61.9(3) . . ?
B4 C1 B3 62.8(3) . . ?
B6 C1 B3 114.8(3) . . ?
C1 C2 B8 106.8(4) . . ?
C1 C2 B7 106.4(3) . . ?
B8 C2 B7 61.5(3) . . ?
C1 C2 B3 59.7(3) . . ?
B8 C2 B3 61.2(3) . . ?
B7 C2 B3 111.1(4) . . ?
C1 C2 B6 59.3(3) . . ?
B8 C2 B6 110.5(4) . . ?
B7 C2 B6 60.7(3) . . ?
B3 C2 B6 110.5(4) . . ?
C1 C2 Ir1 117.7(2) . . ?
B8 C2 Ir1 122.8(3) . . ?
B7 C2 Ir1 128.4(3) . . ?
B3 C2 Ir1 113.4(3) . . ?
B6 C2 Ir1 122.1(3) . . ?
C1 B3 C2 58.5(3) . . ?
C1 B3 B8 103.4(4) . . ?
C2 B3 B8 58.1(3) . . ?
C1 B3 B9 104.1(4) . . ?
C2 B3 B9 106.3(4) . . ?
B8 B3 B9 60.3(3) . . ?
C1 B3 B4 58.2(3) . . ?
C2 B3 B4 106.7(4) . . ?
B8 B3 B4 107.7(4) . . ?
B9 B3 B4 60.0(3) . . ?
C1 B3 H3 125.2 . . ?
C2 B3 H3 122.9 . . ?
B8 B3 H3 123.0 . . ?
B9 B3 H3 122.6 . . ?
B4 B3 H3 121.7 . . ?
C1 B4 B5 58.3(3) . . ?
C1 B4 B9 104.3(4) . . ?
B5 B4 B9 107.9(4) . . ?
C1 B4 B10 104.5(5) . . ?
B5 B4 B10 60.0(4) . . ?
B9 B4 B10 60.3(3) . . ?
C1 B4 B3 58.9(3) . . ?
B5 B4 B3 108.0(4) . . ?
B9 B4 B3 59.6(3) . . ?
B10 B4 B3 108.1(4) . . ?
C1 B4 H4 125.0 . . ?
B5 B4 H4 121.6 . . ?
B9 B4 H4 122.5 . . ?
B10 B4 H4 122.2 . . ?
B3 B4 H4 121.5 . . ?
C1 B5 B11 105.0(4) . . ?
C1 B5 B4 59.0(3) . . ?
B11 B5 B4 108.6(4) . . ?
C1 B5 B10 105.4(4) . . ?
B11 B5 B10 60.2(4) . . ?
B4 B5 B10 60.4(3) . . ?
C1 B5 B6 58.9(3) . . ?
B11 B5 B6 60.0(3) . . ?
B4 B5 B6 108.7(4) . . ?
B10 B5 B6 108.5(4) . . ?
C1 B5 H5 124.5 . . ?
B11 B5 H5 122.2 . . ?
B4 B5 H5 120.9 . . ?
B10 B5 H5 121.9 . . ?
B6 B5 H5 121.2 . . ?
C1 B6 B7 103.9(4) . . ?
C1 B6 C2 58.4(3) . . ?
B7 B6 C2 58.4(3) . . ?
C1 B6 B11 103.5(5) . . ?
B7 B6 B11 61.0(3) . . ?
C2 B6 B11 106.4(4) . . ?
C1 B6 B5 57.8(3) . . ?
B7 B6 B5 107.6(4) . . ?
C2 B6 B5 106.1(4) . . ?
B11 B6 B5 59.2(3) . . ?
C1 B6 H6 125.3 . . ?
B7 B6 H6 122.4 . . ?
C2 B6 H6 123.0 . . ?
B11 B6 H6 122.8 . . ?
B5 B6 H6 122.4 . . ?
C2 B7 B8 59.1(3) . . ?
C2 B7 B6 61.0(3) . . ?
B8 B7 B6 108.8(4) . . ?
C2 B7 B12 106.7(4) . . ?
B8 B7 B12 59.9(3) . . ?
B6 B7 B12 108.1(4) . . ?
C2 B7 B11 107.6(4) . . ?
B8 B7 B11 107.8(5) . . ?
B6 B7 B11 60.0(3) . . ?
B12 B7 B11 59.6(4) . . ?
C2 B7 H7 122.3 . . ?
B8 B7 H7 121.7 . . ?
B6 B7 H7 120.9 . . ?
B12 B7 H7 122.3 . . ?
B11 B7 H7 122.0 . . ?
C2 B8 B7 59.4(3) . . ?
C2 B8 B3 60.7(3) . . ?
B7 B8 B3 108.9(4) . . ?
C2 B8 B12 107.6(4) . . ?
B7 B8 B12 60.8(4) . . ?
B3 B8 B12 108.2(4) . . ?
C2 B8 B9 108.1(4) . . ?
B7 B8 B9 108.9(4) . . ?
B3 B8 B9 60.0(3) . . ?
B12 B8 B9 59.9(4) . . ?
C2 B8 H8 122.0 . . ?
B7 B8 H8 121.1 . . ?
B3 B8 H8 121.2 . . ?
B12 B8 H8 121.7 . . ?
B9 B8 H8 121.6 . . ?
B12 B9 B3 107.9(4) . . ?
B12 B9 B8 59.8(3) . . ?
B3 B9 B8 59.7(3) . . ?
B12 B9 B4 107.4(4) . . ?
B3 B9 B4 60.4(3) . . ?
B8 B9 B4 107.5(4) . . ?
B12 B9 B10 59.6(4) . . ?
B3 B9 B10 108.5(4) . . ?
B8 B9 B10 107.5(5) . . ?
B4 B9 B10 60.0(3) . . ?
B12 B9 H9 122.1 . . ?
B3 B9 H9 121.3 . . ?
B8 B9 H9 122.2 . . ?
B4 B9 H9 121.9 . . ?
B10 B9 H9 121.7 . . ?
B12 B10 B11 60.2(4) . . ?
B12 B10 B5 107.2(5) . . ?
B11 B10 B5 59.4(4) . . ?
B12 B10 B4 107.2(4) . . ?
B11 B10 B4 107.3(4) . . ?
B5 B10 B4 59.5(3) . . ?
B12 B10 B9 59.6(3) . . ?
B11 B10 B9 107.8(4) . . ?
B5 B10 B9 107.1(4) . . ?
B4 B10 B9 59.7(3) . . ?
B12 B10 H10 122.1 . . ?
B11 B10 H10 121.8 . . ?
B5 B10 H10 122.4 . . ?
B4 B10 H10 122.2 . . ?
B9 B10 H10 122.1 . . ?
B5 B11 B10 60.4(4) . . ?
B5 B11 B6 60.8(3) . . ?
B10 B11 B6 109.3(4) . . ?
B5 B11 B12 107.5(5) . . ?
B10 B11 B12 59.7(4) . . ?
B6 B11 B12 107.6(4) . . ?
B5 B11 B7 107.4(4) . . ?
B10 B11 B7 108.0(4) . . ?
B6 B11 B7 59.1(3) . . ?
B12 B11 B7 59.9(3) . . ?
B5 B11 H11 121.7 . . ?
B10 B11 H11 121.1 . . ?
B6 B11 H11 121.4 . . ?
B12 B11 H11 122.2 . . ?
B7 B11 H11 122.3 . . ?
B8 B12 B9 60.4(4) . . ?
B8 B12 B10 108.9(4) . . ?
B9 B12 B10 60.8(4) . . ?
B8 B12 B11 107.9(4) . . ?
B9 B12 B11 108.5(4) . . ?
B10 B12 B11 60.0(4) . . ?
B8 B12 B7 59.2(3) . . ?
B9 B12 B7 108.0(4) . . ?
B10 B12 B7 108.6(4) . . ?
B11 B12 B7 60.4(3) . . ?
B8 B12 H12 121.8 . . ?
B9 B12 H12 121.3 . . ?
B10 B12 H12 121.0 . . ?
B11 B12 H12 121.6 . . ?
B7 B12 H12 121.8 . . ?
N1 C3 C1 120.3(5) . . ?
N1 C3 S1 124.8(4) . . ?
C1 C3 S1 114.9(3) . . ?
C9 C4 C5 120.1(4) . . ?
C9 C4 N1 122.7(5) . . ?
C5 C4 N1 117.1(5) . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.6(5) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C8 118.8(5) . . ?
C4 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C11 C10 C12 130.2(5) . . ?
C11 C10 S1 102.8(4) . . ?
C12 C10 S1 127.0(4) . . ?
C10 C11 C14 121.6(4) . . ?
C10 C11 Ir1 107.8(4) . . ?
C14 C11 Ir1 130.3(3) . . ?
O2 C12 O1 124.7(5) . . ?
O2 C12 C10 123.4(5) . . ?
O1 C12 C10 111.9(5) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 O3 124.6(5) . . ?
O4 C14 C11 124.7(5) . . ?
O3 C14 C11 110.6(4) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 106.7(5) . . ?
C20 C16 C21 125.9(5) . . ?
C17 C16 C21 126.9(5) . . ?
C20 C16 Ir1 70.1(3) . . ?
C17 C16 Ir1 69.3(2) . . ?
C21 C16 Ir1 131.7(3) . . ?
C16 C17 C18 108.0(4) . . ?
C16 C17 C22 127.0(5) . . ?
C18 C17 C22 124.2(5) . . ?
C16 C17 Ir1 73.0(2) . . ?
C18 C17 Ir1 69.8(2) . . ?
C22 C17 Ir1 130.8(3) . . ?
C19 C18 C17 107.9(5) . . ?
C19 C18 C23 126.3(6) . . ?
C17 C18 C23 125.7(5) . . ?
C19 C18 Ir1 70.6(3) . . ?
C17 C18 Ir1 71.8(3) . . ?
C23 C18 Ir1 126.8(4) . . ?
C18 C19 C20 107.3(5) . . ?
C18 C19 C24 124.8(6) . . ?
C20 C19 C24 127.4(5) . . ?
C18 C19 Ir1 71.2(3) . . ?
C20 C19 Ir1 72.8(3) . . ?
C24 C19 Ir1 127.4(3) . . ?
C16 C20 C19 110.0(5) . . ?
C16 C20 C25 124.7(6) . . ?
C19 C20 C25 125.2(5) . . ?
C16 C20 Ir1 73.0(3) . . ?
C19 C20 Ir1 69.3(3) . . ?
C25 C20 Ir1 124.7(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C3 C1 C2 B8 145.8(4) . . . . ?
B5 C1 C2 B8 -65.9(5) . . . . ?
B4 C1 C2 B8 3.1(5) . . . . ?
B6 C1 C2 B8 -104.3(4) . . . . ?
B3 C1 C2 B8 40.6(3) . . . . ?
C3 C1 C2 B7 -149.7(5) . . . . ?
B5 C1 C2 B7 -1.4(5) . . . . ?
B4 C1 C2 B7 67.6(5) . . . . ?
B6 C1 C2 B7 -39.8(4) . . . . ?
B3 C1 C2 B7 105.2(4) . . . . ?
C3 C1 C2 B3 105.2(5) . . . . ?
B5 C1 C2 B3 -106.5(4) . . . . ?
B4 C1 C2 B3 -37.5(4) . . . . ?
B6 C1 C2 B3 -145.0(4) . . . . ?
C3 C1 C2 B6 -109.9(5) . . . . ?
B5 C1 C2 B6 38.4(4) . . . . ?
B4 C1 C2 B6 107.4(4) . . . . ?
B3 C1 C2 B6 145.0(4) . . . . ?
C3 C1 C2 Ir1 2.9(5) . . . . ?
B5 C1 C2 Ir1 151.2(4) . . . . ?
B4 C1 C2 Ir1 -139.8(4) . . . . ?
B6 C1 C2 Ir1 112.8(4) . . . . ?
B3 C1 C2 Ir1 -102.3(3) . . . . ?
C3 C1 B3 C2 -107.6(4) . . . . ?
B5 C1 B3 C2 104.7(4) . . . . ?
B4 C1 B3 C2 141.0(4) . . . . ?
B6 C1 B3 C2 34.0(4) . . . . ?
C3 C1 B3 B8 -146.0(4) . . . . ?
B5 C1 B3 B8 66.3(5) . . . . ?
C2 C1 B3 B8 -38.4(3) . . . . ?
B4 C1 B3 B8 102.6(4) . . . . ?
B6 C1 B3 B8 -4.4(5) . . . . ?
C3 C1 B3 B9 151.7(4) . . . . ?
B5 C1 B3 B9 4.0(5) . . . . ?
C2 C1 B3 B9 -100.7(4) . . . . ?
B4 C1 B3 B9 40.4(4) . . . . ?
B6 C1 B3 B9 -66.6(5) . . . . ?
C3 C1 B3 B4 111.4(5) . . . . ?
B5 C1 B3 B4 -36.4(4) . . . . ?
C2 C1 B3 B4 -141.0(4) . . . . ?
B6 C1 B3 B4 -107.0(4) . . . . ?
B8 C2 B3 C1 -134.6(3) . . . . ?
B7 C2 B3 C1 -97.2(4) . . . . ?
B6 C2 B3 C1 -31.8(3) . . . . ?
Ir1 C2 B3 C1 109.5(3) . . . . ?
C1 C2 B3 B8 134.6(3) . . . . ?
B7 C2 B3 B8 37.4(4) . . . . ?
B6 C2 B3 B8 102.8(4) . . . . ?
Ir1 C2 B3 B8 -115.8(3) . . . . ?
C1 C2 B3 B9 96.8(4) . . . . ?
B8 C2 B3 B9 -37.8(4) . . . . ?
B7 C2 B3 B9 -0.4(5) . . . . ?
B6 C2 B3 B9 65.0(4) . . . . ?
Ir1 C2 B3 B9 -153.7(3) . . . . ?
C1 C2 B3 B4 33.9(3) . . . . ?
B8 C2 B3 B4 -100.7(4) . . . . ?
B7 C2 B3 B4 -63.3(4) . . . . ?
B6 C2 B3 B4 2.1(4) . . . . ?
Ir1 C2 B3 B4 143.4(3) . . . . ?
C3 C1 B4 B5 113.0(5) . . . . ?
C2 C1 B4 B5 -105.5(4) . . . . ?
B6 C1 B4 B5 -36.5(4) . . . . ?
B3 C1 B4 B5 -142.7(4) . . . . ?
C3 C1 B4 B9 -144.5(4) . . . . ?
B5 C1 B4 B9 102.5(4) . . . . ?
C2 C1 B4 B9 -3.0(5) . . . . ?
B6 C1 B4 B9 66.0(5) . . . . ?
B3 C1 B4 B9 -40.2(4) . . . . ?
C3 C1 B4 B10 153.0(4) . . . . ?
B5 C1 B4 B10 40.0(4) . . . . ?
C2 C1 B4 B10 -65.5(4) . . . . ?
B6 C1 B4 B10 3.5(5) . . . . ?
B3 C1 B4 B10 -102.6(4) . . . . ?
C3 C1 B4 B3 -104.3(4) . . . . ?
B5 C1 B4 B3 142.7(4) . . . . ?
C2 C1 B4 B3 37.1(3) . . . . ?
B6 C1 B4 B3 106.2(4) . . . . ?
C2 B3 B4 C1 -34.0(3) . . . . ?
B8 B3 B4 C1 -95.1(4) . . . . ?
B9 B3 B4 C1 -133.5(4) . . . . ?
C1 B3 B4 B5 32.9(3) . . . . ?
C2 B3 B4 B5 -1.2(5) . . . . ?
B8 B3 B4 B5 -62.3(5) . . . . ?
B9 B3 B4 B5 -100.7(5) . . . . ?
C1 B3 B4 B9 133.5(4) . . . . ?
C2 B3 B4 B9 99.5(4) . . . . ?
B8 B3 B4 B9 38.4(4) . . . . ?
C1 B3 B4 B10 96.3(5) . . . . ?
C2 B3 B4 B10 62.3(5) . . . . ?
B8 B3 B4 B10 1.2(6) . . . . ?
B9 B3 B4 B10 -37.2(4) . . . . ?
C3 C1 B5 B11 148.3(5) . . . . ?
C2 C1 B5 B11 2.0(6) . . . . ?
B4 C1 B5 B11 -103.0(5) . . . . ?
B6 C1 B5 B11 40.0(4) . . . . ?
B3 C1 B5 B11 -66.6(5) . . . . ?
C3 C1 B5 B4 -108.7(6) . . . . ?
C2 C1 B5 B4 105.1(4) . . . . ?
B6 C1 B5 B4 143.0(4) . . . . ?
B3 C1 B5 B4 36.5(4) . . . . ?
C3 C1 B5 B10 -149.1(5) . . . . ?
C2 C1 B5 B10 64.6(5) . . . . ?
B4 C1 B5 B10 -40.4(4) . . . . ?
B6 C1 B5 B10 102.6(4) . . . . ?
B3 C1 B5 B10 -3.9(6) . . . . ?
C3 C1 B5 B6 108.3(6) . . . . ?
C2 C1 B5 B6 -38.0(4) . . . . ?
B4 C1 B5 B6 -143.0(4) . . . . ?
B3 C1 B5 B6 -106.6(4) . . . . ?
B9 B4 B5 C1 -96.0(4) . . . . ?
B10 B4 B5 C1 -134.1(4) . . . . ?
B3 B4 B5 C1 -33.1(3) . . . . ?
C1 B4 B5 B11 96.6(4) . . . . ?
B9 B4 B5 B11 0.6(5) . . . . ?
B10 B4 B5 B11 -37.4(4) . . . . ?
B3 B4 B5 B11 63.5(5) . . . . ?
C1 B4 B5 B10 134.1(4) . . . . ?
B9 B4 B5 B10 38.0(4) . . . . ?
B3 B4 B5 B10 101.0(4) . . . . ?
C1 B4 B5 B6 32.9(3) . . . . ?
B9 B4 B5 B6 -63.1(5) . . . . ?
B10 B4 B5 B6 -101.1(4) . . . . ?
B3 B4 B5 B6 -0.2(5) . . . . ?
C3 C1 B6 B7 144.3(4) . . . . ?
B5 C1 B6 B7 -102.3(4) . . . . ?
C2 C1 B6 B7 38.1(3) . . . . ?
B4 C1 B6 B7 -66.0(5) . . . . ?
B3 C1 B6 B7 4.2(5) . . . . ?
C3 C1 B6 C2 106.1(4) . . . . ?
B5 C1 B6 C2 -140.4(4) . . . . ?
B4 C1 B6 C2 -104.2(4) . . . . ?
B3 C1 B6 C2 -33.9(4) . . . . ?
C3 C1 B6 B11 -152.8(4) . . . . ?
B5 C1 B6 B11 -39.3(4) . . . . ?
C2 C1 B6 B11 101.1(4) . . . . ?
B4 C1 B6 B11 -3.1(5) . . . . ?
B3 C1 B6 B11 67.2(5) . . . . ?
C3 C1 B6 B5 -113.5(5) . . . . ?
C2 C1 B6 B5 140.4(4) . . . . ?
B4 C1 B6 B5 36.2(4) . . . . ?
B3 C1 B6 B5 106.5(4) . . . . ?
B8 C2 B6 C1 97.8(4) . . . . ?
B7 C2 B6 C1 135.3(4) . . . . ?
B3 C2 B6 C1 31.9(3) . . . . ?
Ir1 C2 B6 C1 -105.5(3) . . . . ?
C1 C2 B6 B7 -135.3(4) . . . . ?
B8 C2 B6 B7 -37.5(4) . . . . ?
B3 C2 B6 B7 -103.3(4) . . . . ?
Ir1 C2 B6 B7 119.3(4) . . . . ?
C1 C2 B6 B11 -96.0(4) . . . . ?
B8 C2 B6 B11 1.8(5) . . . . ?
B7 C2 B6 B11 39.2(4) . . . . ?
B3 C2 B6 B11 -64.1(5) . . . . ?
Ir1 C2 B6 B11 158.5(3) . . . . ?
C1 C2 B6 B5 -34.1(3) . . . . ?
B8 C2 B6 B5 63.7(5) . . . . ?
B7 C2 B6 B5 101.1(4) . . . . ?
B3 C2 B6 B5 -2.2(4) . . . . ?
Ir1 C2 B6 B5 -139.6(3) . . . . ?
B11 B5 B6 C1 -134.2(4) . . . . ?
B4 B5 B6 C1 -33.0(4) . . . . ?
B10 B5 B6 C1 -97.1(4) . . . . ?
C1 B5 B6 B7 95.6(4) . . . . ?
B11 B5 B6 B7 -38.5(4) . . . . ?
B4 B5 B6 B7 62.7(5) . . . . ?
B10 B5 B6 B7 -1.5(5) . . . . ?
C1 B5 B6 C2 34.4(3) . . . . ?
B11 B5 B6 C2 -99.8(4) . . . . ?
B4 B5 B6 C2 1.4(5) . . . . ?
B10 B5 B6 C2 -62.7(5) . . . . ?
C1 B5 B6 B11 134.2(4) . . . . ?
B4 B5 B6 B11 101.2(4) . . . . ?
B10 B5 B6 B11 37.0(4) . . . . ?
C1 C2 B7 B8 -100.5(4) . . . . ?
B3 C2 B7 B8 -37.3(4) . . . . ?
B6 C2 B7 B8 -139.6(4) . . . . ?
Ir1 C2 B7 B8 110.9(4) . . . . ?
C1 C2 B7 B6 39.1(4) . . . . ?
B8 C2 B7 B6 139.6(4) . . . . ?
B3 C2 B7 B6 102.3(4) . . . . ?
Ir1 C2 B7 B6 -109.5(4) . . . . ?
C1 C2 B7 B12 -62.6(5) . . . . ?
B8 C2 B7 B12 37.9(4) . . . . ?
B3 C2 B7 B12 0.6(5) . . . . ?
B6 C2 B7 B12 -101.7(5) . . . . ?
Ir1 C2 B7 B12 148.8(4) . . . . ?
C1 C2 B7 B11 0.1(5) . . . . ?
B8 C2 B7 B11 100.6(5) . . . . ?
B3 C2 B7 B11 63.3(5) . . . . ?
B6 C2 B7 B11 -39.0(4) . . . . ?
Ir1 C2 B7 B11 -148.5(4) . . . . ?
C1 B6 B7 C2 -38.2(3) . . . . ?
B11 B6 B7 C2 -136.1(5) . . . . ?
B5 B6 B7 C2 -98.3(4) . . . . ?
C1 B6 B7 B8 -2.2(5) . . . . ?
C2 B6 B7 B8 35.9(4) . . . . ?
B11 B6 B7 B8 -100.1(5) . . . . ?
B5 B6 B7 B8 -62.4(5) . . . . ?
C1 B6 B7 B12 61.3(5) . . . . ?
C2 B6 B7 B12 99.5(4) . . . . ?
B11 B6 B7 B12 -36.6(4) . . . . ?
B5 B6 B7 B12 1.1(5) . . . . ?
C1 B6 B7 B11 97.9(5) . . . . ?
C2 B6 B7 B11 136.1(5) . . . . ?
B5 B6 B7 B11 37.7(4) . . . . ?
C1 C2 B8 B7 100.0(4) . . . . ?
B3 C2 B8 B7 139.8(4) . . . . ?
B6 C2 B8 B7 37.1(4) . . . . ?
Ir1 C2 B8 B7 -119.5(4) . . . . ?
C1 C2 B8 B3 -39.9(3) . . . . ?
B7 C2 B8 B3 -139.8(4) . . . . ?
B6 C2 B8 B3 -102.7(4) . . . . ?
Ir1 C2 B8 B3 100.7(4) . . . . ?
C1 C2 B8 B12 61.4(5) . . . . ?
B7 C2 B8 B12 -38.5(4) . . . . ?
B3 C2 B8 B12 101.3(5) . . . . ?
B6 C2 B8 B12 -1.4(6) . . . . ?
Ir1 C2 B8 B12 -158.0(4) . . . . ?
C1 C2 B8 B9 -1.8(5) . . . . ?
B7 C2 B8 B9 -101.7(4) . . . . ?
B3 C2 B8 B9 38.1(4) . . . . ?
B6 C2 B8 B9 -64.7(5) . . . . ?
Ir1 C2 B8 B9 138.8(4) . . . . ?
B6 B7 B8 C2 -36.7(4) . . . . ?
B12 B7 B8 C2 -137.2(4) . . . . ?
B11 B7 B8 C2 -100.2(4) . . . . ?
C2 B7 B8 B3 36.5(4) . . . . ?
B6 B7 B8 B3 -0.3(5) . . . . ?
B12 B7 B8 B3 -100.7(4) . . . . ?
B11 B7 B8 B3 -63.8(5) . . . . ?
C2 B7 B8 B12 137.2(4) . . . . ?
B6 B7 B8 B12 100.5(4) . . . . ?
B11 B7 B8 B12 37.0(4) . . . . ?
C2 B7 B8 B9 100.2(4) . . . . ?
B6 B7 B8 B9 63.5(5) . . . . ?
B12 B7 B8 B9 -37.0(4) . . . . ?
B11 B7 B8 B9 0.0(5) . . . . ?
C1 B3 B8 C2 38.6(3) . . . . ?
B9 B3 B8 C2 137.4(4) . . . . ?
B4 B3 B8 C2 99.1(4) . . . . ?
C1 B3 B8 B7 2.6(5) . . . . ?
C2 B3 B8 B7 -35.9(4) . . . . ?
B9 B3 B8 B7 101.4(4) . . . . ?
B4 B3 B8 B7 63.2(5) . . . . ?
C1 B3 B8 B12 -61.9(5) . . . . ?
C2 B3 B8 B12 -100.5(5) . . . . ?
B9 B3 B8 B12 36.9(4) . . . . ?
B4 B3 B8 B12 -1.4(6) . . . . ?
C1 B3 B8 B9 -98.8(4) . . . . ?
C2 B3 B8 B9 -137.4(4) . . . . ?
B4 B3 B8 B9 -38.3(4) . . . . ?
C1 B3 B9 B12 60.8(5) . . . . ?
C2 B3 B9 B12 0.0(5) . . . . ?
B8 B3 B9 B12 -36.8(4) . . . . ?
B4 B3 B9 B12 100.3(5) . . . . ?
C1 B3 B9 B8 97.6(4) . . . . ?
C2 B3 B9 B8 36.8(4) . . . . ?
B4 B3 B9 B8 137.1(5) . . . . ?
C1 B3 B9 B4 -39.5(4) . . . . ?
C2 B3 B9 B4 -100.2(4) . . . . ?
B8 B3 B9 B4 -137.1(5) . . . . ?
C1 B3 B9 B10 -2.3(5) . . . . ?
C2 B3 B9 B10 -63.1(5) . . . . ?
B8 B3 B9 B10 -99.9(5) . . . . ?
B4 B3 B9 B10 37.2(4) . . . . ?
C2 B8 B9 B12 100.3(4) . . . . ?
B7 B8 B9 B12 37.4(4) . . . . ?
B3 B8 B9 B12 138.7(4) . . . . ?
C2 B8 B9 B3 -38.4(4) . . . . ?
B7 B8 B9 B3 -101.4(4) . . . . ?
B12 B8 B9 B3 -138.7(4) . . . . ?
C2 B8 B9 B4 0.0(5) . . . . ?
B7 B8 B9 B4 -63.0(5) . . . . ?
B3 B8 B9 B4 38.4(4) . . . . ?
B12 B8 B9 B4 -100.3(5) . . . . ?
C2 B8 B9 B10 63.2(5) . . . . ?
B7 B8 B9 B10 0.3(5) . . . . ?
B3 B8 B9 B10 101.6(4) . . . . ?
B12 B8 B9 B10 -37.1(4) . . . . ?
C1 B4 B9 B12 -61.2(5) . . . . ?
B5 B4 B9 B12 -0.4(5) . . . . ?
B10 B4 B9 B12 37.5(4) . . . . ?
B3 B4 B9 B12 -101.1(5) . . . . ?
C1 B4 B9 B3 39.9(4) . . . . ?
B5 B4 B9 B3 100.7(4) . . . . ?
B10 B4 B9 B3 138.6(5) . . . . ?
C1 B4 B9 B8 1.8(5) . . . . ?
B5 B4 B9 B8 62.6(5) . . . . ?
B10 B4 B9 B8 100.5(5) . . . . ?
B3 B4 B9 B8 -38.1(4) . . . . ?
C1 B4 B9 B10 -98.7(5) . . . . ?
B5 B4 B9 B10 -37.9(4) . . . . ?
B3 B4 B9 B10 -138.6(5) . . . . ?
C1 B5 B10 B12 -60.5(5) . . . . ?
B11 B5 B10 B12 38.2(4) . . . . ?
B4 B5 B10 B12 -100.2(4) . . . . ?
B6 B5 B10 B12 1.3(6) . . . . ?
C1 B5 B10 B11 -98.7(4) . . . . ?
B4 B5 B10 B11 -138.4(4) . . . . ?
B6 B5 B10 B11 -36.9(4) . . . . ?
C1 B5 B10 B4 39.7(4) . . . . ?
B11 B5 B10 B4 138.4(4) . . . . ?
B6 B5 B10 B4 101.5(4) . . . . ?
C1 B5 B10 B9 2.2(6) . . . . ?
B11 B5 B10 B9 100.9(4) . . . . ?
B4 B5 B10 B9 -37.5(4) . . . . ?
B6 B5 B10 B9 63.9(5) . . . . ?
C1 B4 B10 B12 61.0(5) . . . . ?
B5 B4 B10 B12 100.2(5) . . . . ?
B9 B4 B10 B12 -37.4(4) . . . . ?
B3 B4 B10 B12 -0.6(6) . . . . ?
C1 B4 B10 B11 -2.4(5) . . . . ?
B5 B4 B10 B11 36.8(4) . . . . ?
B9 B4 B10 B11 -100.8(4) . . . . ?
B3 B4 B10 B11 -64.0(5) . . . . ?
C1 B4 B10 B5 -39.2(3) . . . . ?
B9 B4 B10 B5 -137.6(5) . . . . ?
B3 B4 B10 B5 -100.7(5) . . . . ?
C1 B4 B10 B9 98.4(4) . . . . ?
B5 B4 B10 B9 137.6(5) . . . . ?
B3 B4 B10 B9 36.9(4) . . . . ?
B3 B9 B10 B12 100.3(5) . . . . ?
B8 B9 B10 B12 37.2(4) . . . . ?
B4 B9 B10 B12 137.7(5) . . . . ?
B12 B9 B10 B11 -37.6(4) . . . . ?
B3 B9 B10 B11 62.7(5) . . . . ?
B8 B9 B10 B11 -0.4(5) . . . . ?
B4 B9 B10 B11 100.1(4) . . . . ?
B12 B9 B10 B5 -100.2(5) . . . . ?
B3 B9 B10 B5 0.1(6) . . . . ?
B8 B9 B10 B5 -63.0(5) . . . . ?
B4 B9 B10 B5 37.5(4) . . . . ?
B12 B9 B10 B4 -137.7(5) . . . . ?
B3 B9 B10 B4 -37.4(4) . . . . ?
B8 B9 B10 B4 -100.5(4) . . . . ?
C1 B5 B11 B10 99.4(4) . . . . ?
B4 B5 B11 B10 37.5(4) . . . . ?
B6 B5 B11 B10 138.8(4) . . . . ?
C1 B5 B11 B6 -39.5(4) . . . . ?
B4 B5 B11 B6 -101.3(4) . . . . ?
B10 B5 B11 B6 -138.8(4) . . . . ?
C1 B5 B11 B12 61.3(5) . . . . ?
B4 B5 B11 B12 -0.6(5) . . . . ?
B10 B5 B11 B12 -38.1(4) . . . . ?
B6 B5 B11 B12 100.7(4) . . . . ?
C1 B5 B11 B7 -1.8(6) . . . . ?
B4 B5 B11 B7 -63.7(5) . . . . ?
B10 B5 B11 B7 -101.2(5) . . . . ?
B6 B5 B11 B7 37.6(4) . . . . ?
B12 B10 B11 B5 -137.1(4) . . . . ?
B4 B10 B11 B5 -36.8(4) . . . . ?
B9 B10 B11 B5 -99.8(4) . . . . ?
B12 B10 B11 B6 -99.6(4) . . . . ?
B5 B10 B11 B6 37.5(4) . . . . ?
B4 B10 B11 B6 0.7(5) . . . . ?
B9 B10 B11 B6 -62.3(5) . . . . ?
B5 B10 B11 B12 137.1(4) . . . . ?
B4 B10 B11 B12 100.3(4) . . . . ?
B9 B10 B11 B12 37.3(4) . . . . ?
B12 B10 B11 B7 -36.9(4) . . . . ?
B5 B10 B11 B7 100.2(4) . . . . ?
B4 B10 B11 B7 63.4(5) . . . . ?
B9 B10 B11 B7 0.4(5) . . . . ?
C1 B6 B11 B5 38.6(4) . . . . ?
B7 B6 B11 B5 137.2(5) . . . . ?
C2 B6 B11 B5 99.2(4) . . . . ?
C1 B6 B11 B10 1.3(5) . . . . ?
B7 B6 B11 B10 99.9(4) . . . . ?
C2 B6 B11 B10 61.9(5) . . . . ?
B5 B6 B11 B10 -37.3(4) . . . . ?
C1 B6 B11 B12 -62.0(5) . . . . ?
B7 B6 B11 B12 36.6(4) . . . . ?
C2 B6 B11 B12 -1.4(6) . . . . ?
B5 B6 B11 B12 -100.6(5) . . . . ?
C1 B6 B11 B7 -98.6(4) . . . . ?
C2 B6 B11 B7 -38.0(4) . . . . ?
B5 B6 B11 B7 -137.2(5) . . . . ?
C2 B7 B11 B5 1.1(6) . . . . ?
B8 B7 B11 B5 63.4(5) . . . . ?
B6 B7 B11 B5 -38.4(4) . . . . ?
B12 B7 B11 B5 100.5(5) . . . . ?
C2 B7 B11 B10 -62.6(5) . . . . ?
B8 B7 B11 B10 -0.3(5) . . . . ?
B6 B7 B11 B10 -102.1(4) . . . . ?
B12 B7 B11 B10 36.8(4) . . . . ?
C2 B7 B11 B6 39.5(4) . . . . ?
B8 B7 B11 B6 101.8(4) . . . . ?
B12 B7 B11 B6 138.9(5) . . . . ?
C2 B7 B11 B12 -99.4(5) . . . . ?
B8 B7 B11 B12 -37.1(4) . . . . ?
B6 B7 B11 B12 -138.9(5) . . . . ?
C2 B8 B12 B9 -101.0(4) . . . . ?
B7 B8 B12 B9 -138.9(4) . . . . ?
B3 B8 B12 B9 -36.9(4) . . . . ?
C2 B8 B12 B10 -63.1(6) . . . . ?
B7 B8 B12 B10 -100.9(5) . . . . ?
B3 B8 B12 B10 1.0(6) . . . . ?
B9 B8 B12 B10 38.0(4) . . . . ?
C2 B8 B12 B11 0.5(6) . . . . ?
B7 B8 B12 B11 -37.3(4) . . . . ?
B3 B8 B12 B11 64.6(6) . . . . ?
B9 B8 B12 B11 101.6(5) . . . . ?
C2 B8 B12 B7 37.9(4) . . . . ?
B3 B8 B12 B7 102.0(5) . . . . ?
B9 B8 B12 B7 138.9(4) . . . . ?
B3 B9 B12 B8 36.8(4) . . . . ?
B4 B9 B12 B8 100.5(4) . . . . ?
B10 B9 B12 B8 138.2(4) . . . . ?
B3 B9 B12 B10 -101.4(4) . . . . ?
B8 B9 B12 B10 -138.2(4) . . . . ?
B4 B9 B12 B10 -37.7(4) . . . . ?
B3 B9 B12 B11 -63.7(5) . . . . ?
B8 B9 B12 B11 -100.5(4) . . . . ?
B4 B9 B12 B11 0.0(5) . . . . ?
B10 B9 B12 B11 37.7(4) . . . . ?
B3 B9 B12 B7 0.3(5) . . . . ?
B8 B9 B12 B7 -36.4(4) . . . . ?
B4 B9 B12 B7 64.1(5) . . . . ?
B10 B9 B12 B7 101.7(5) . . . . ?
B11 B10 B12 B8 100.2(5) . . . . ?
B5 B10 B12 B8 62.3(6) . . . . ?
B4 B10 B12 B8 -0.3(7) . . . . ?
B9 B10 B12 B8 -37.8(4) . . . . ?
B11 B10 B12 B9 138.0(4) . . . . ?
B5 B10 B12 B9 100.1(4) . . . . ?
B4 B10 B12 B9 37.5(4) . . . . ?
B5 B10 B12 B11 -37.9(4) . . . . ?
B4 B10 B12 B11 -100.5(5) . . . . ?
B9 B10 B12 B11 -138.0(4) . . . . ?
B11 B10 B12 B7 37.3(4) . . . . ?
B5 B10 B12 B7 -0.6(6) . . . . ?
B4 B10 B12 B7 -63.2(6) . . . . ?
B9 B10 B12 B7 -100.7(5) . . . . ?
B5 B11 B12 B8 -63.6(5) . . . . ?
B10 B11 B12 B8 -101.9(5) . . . . ?
B6 B11 B12 B8 0.5(6) . . . . ?
B7 B11 B12 B8 36.8(4) . . . . ?
B5 B11 B12 B9 0.3(5) . . . . ?
B10 B11 B12 B9 -38.0(4) . . . . ?
B6 B11 B12 B9 64.4(6) . . . . ?
B7 B11 B12 B9 100.7(4) . . . . ?
B5 B11 B12 B10 38.4(4) . . . . ?
B6 B11 B12 B10 102.5(5) . . . . ?
B7 B11 B12 B10 138.7(4) . . . . ?
B5 B11 B12 B7 -100.4(4) . . . . ?
B10 B11 B12 B7 -138.7(4) . . . . ?
B6 B11 B12 B7 -36.3(4) . . . . ?
C2 B7 B12 B8 -37.5(3) . . . . ?
B6 B7 B12 B8 -101.7(4) . . . . ?
B11 B7 B12 B8 -138.4(4) . . . . ?
C2 B7 B12 B9 -0.6(5) . . . . ?
B8 B7 B12 B9 36.9(4) . . . . ?
B6 B7 B12 B9 -64.7(5) . . . . ?
B11 B7 B12 B9 -101.5(5) . . . . ?
C2 B7 B12 B10 63.9(5) . . . . ?
B8 B7 B12 B10 101.3(5) . . . . ?
B6 B7 B12 B10 -0.3(6) . . . . ?
B11 B7 B12 B10 -37.1(4) . . . . ?
C2 B7 B12 B11 100.9(4) . . . . ?
B8 B7 B12 B11 138.4(4) . . . . ?
B6 B7 B12 B11 36.7(4) . . . . ?
C4 N1 C3 C1 175.5(5) . . . . ?
C4 N1 C3 S1 -3.9(8) . . . . ?
B5 C1 C3 N1 39.7(8) . . . . ?
C2 C1 C3 N1 -174.8(5) . . . . ?
B4 C1 C3 N1 -34.3(7) . . . . ?
B6 C1 C3 N1 114.3(6) . . . . ?
B3 C1 C3 N1 -105.5(6) . . . . ?
B5 C1 C3 S1 -140.8(4) . . . . ?
C2 C1 C3 S1 4.7(6) . . . . ?
B4 C1 C3 S1 145.2(4) . . . . ?
B6 C1 C3 S1 -66.3(5) . . . . ?
B3 C1 C3 S1 73.9(5) . . . . ?
C10 S1 C3 N1 -105.7(5) . . . . ?
Ir1 S1 C3 N1 170.4(5) . . . . ?
C10 S1 C3 C1 74.8(4) . . . . ?
Ir1 S1 C3 C1 -9.1(4) . . . . ?
C3 N1 C4 C9 -57.9(9) . . . . ?
C3 N1 C4 C5 125.7(6) . . . . ?
C9 C4 C5 C6 3.9(10) . . . . ?
N1 C4 C5 C6 -179.6(6) . . . . ?
C4 C5 C6 C7 -2.9(11) . . . . ?
C5 C6 C7 C8 0.6(11) . . . . ?
C6 C7 C8 C9 0.8(11) . . . . ?
C5 C4 C9 C8 -2.6(10) . . . . ?
N1 C4 C9 C8 -178.9(6) . . . . ?
C7 C8 C9 C4 0.2(10) . . . . ?
C3 S1 C10 C11 -109.1(3) . . . . ?
Ir1 S1 C10 C11 -4.0(3) . . . . ?
C3 S1 C10 C12 71.9(4) . . . . ?
Ir1 S1 C10 C12 177.1(4) . . . . ?
C12 C10 C11 C14 8.6(7) . . . . ?
S1 C10 C11 C14 -170.4(3) . . . . ?
C12 C10 C11 Ir1 -176.2(4) . . . . ?
S1 C10 C11 Ir1 4.9(3) . . . . ?
C13 O1 C12 O2 -6.2(8) . . . . ?
C13 O1 C12 C10 173.7(5) . . . . ?
C11 C10 C12 O2 0.8(8) . . . . ?
S1 C10 C12 O2 179.5(4) . . . . ?
C11 C10 C12 O1 -179.1(5) . . . . ?
S1 C10 C12 O1 -0.4(6) . . . . ?
C15 O3 C14 O4 2.3(7) . . . . ?
C15 O3 C14 C11 178.6(4) . . . . ?
C10 C11 C14 O4 -111.0(6) . . . . ?
Ir1 C11 C14 O4 75.0(6) . . . . ?
C10 C11 C14 O3 72.7(5) . . . . ?
Ir1 C11 C14 O3 -101.3(5) . . . . ?
C20 C16 C17 C18 0.9(5) . . . . ?
C21 C16 C17 C18 -171.4(4) . . . . ?
Ir1 C16 C17 C18 61.4(3) . . . . ?
C20 C16 C17 C22 170.8(4) . . . . ?
C21 C16 C17 C22 -1.5(7) . . . . ?
Ir1 C16 C17 C22 -128.7(5) . . . . ?
C20 C16 C17 Ir1 -60.5(3) . . . . ?
C21 C16 C17 Ir1 127.2(5) . . . . ?
C16 C17 C18 C19 -1.7(5) . . . . ?
C22 C17 C18 C19 -172.0(4) . . . . ?
Ir1 C17 C18 C19 61.8(3) . . . . ?
C16 C17 C18 C23 173.9(4) . . . . ?
C22 C17 C18 C23 3.6(7) . . . . ?
Ir1 C17 C18 C23 -122.7(5) . . . . ?
C16 C17 C18 Ir1 -63.4(3) . . . . ?
C22 C17 C18 Ir1 126.3(4) . . . . ?
C17 C18 C19 C20 1.8(5) . . . . ?
C23 C18 C19 C20 -173.7(5) . . . . ?
Ir1 C18 C19 C20 64.3(3) . . . . ?
C17 C18 C19 C24 174.5(4) . . . . ?
C23 C18 C19 C24 -1.1(8) . . . . ?
Ir1 C18 C19 C24 -123.0(5) . . . . ?
C17 C18 C19 Ir1 -62.5(3) . . . . ?
C23 C18 C19 Ir1 122.0(5) . . . . ?
C17 C16 C20 C19 0.2(5) . . . . ?
C21 C16 C20 C19 172.6(4) . . . . ?
Ir1 C16 C20 C19 -59.7(3) . . . . ?
C17 C16 C20 C25 -179.2(4) . . . . ?
C21 C16 C20 C25 -6.8(8) . . . . ?
Ir1 C16 C20 C25 120.9(5) . . . . ?
C17 C16 C20 Ir1 60.0(3) . . . . ?
C21 C16 C20 Ir1 -127.6(5) . . . . ?
C18 C19 C20 C16 -1.3(6) . . . . ?
C24 C19 C20 C16 -173.7(4) . . . . ?
Ir1 C19 C20 C16 62.0(3) . . . . ?
C18 C19 C20 C25 178.2(4) . . . . ?
C24 C19 C20 C25 5.7(8) . . . . ?
Ir1 C19 C20 C25 -118.6(5) . . . . ?
C18 C19 C20 Ir1 -63.2(3) . . . . ?
C24 C19 C20 Ir1 124.3(5) . . . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1572303'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-10-16 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            'C20 H32.50 B10 Cl3.50 Ir N S'
_chemical_formula_weight         743.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.2564(10)
_cell_length_b                   12.9860(11)
_cell_length_c                   18.7275(15)
_cell_angle_alpha                96.0060(10)
_cell_angle_beta                 96.1970(10)
_cell_angle_gamma                98.6200(10)
_cell_volume                     2907.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4483
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.999
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            21412
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13102
_reflns_number_gt                8716
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 In asymmetric unit of this data, 6 ISOR instructions were 
 used to restrain solvents and Cp* fragments so that there 
 were 36 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)+(0.0564P)²+11.7395P] 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         13102
_refine_ls_number_parameters     667
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.006
_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 0.83297(3) 0.22841(3) 0.44922(2) 0.02287(9) Uani 1 1 d . . . . .
Ir2 Ir 0.71403(3) 0.74188(3) 0.95248(2) 0.02891(11) Uani 1 1 d . . . . .
Cl1 Cl 0.98993(19) 0.2111(2) 0.38203(12) 0.0464(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5322(2) 0.6930(3) 0.88227(13) 0.0522(7) Uani 1 1 d . . . . .
S1 S 0.7884(2) 0.35695(17) 0.37908(12) 0.0349(5) Uani 1 1 d . . . . .
S2 S 0.7663(2) 0.8639(2) 0.87470(14) 0.0431(6) Uani 1 1 d . . . . .
N1 N 0.6438(6) 0.3514(5) 0.2604(4) 0.0250(15) Uani 1 1 d . . . . .
H1 H 0.5928 0.3157 0.2274 0.030 Uiso 1 1 calc R U . . .
N2 N 0.8848(6) 0.8542(5) 0.7629(4) 0.0292(16) Uani 1 1 d . . . . .
H2 H 0.9162 0.8167 0.7324 0.035 Uiso 1 1 calc R U . . .
C1 C 0.6526(7) 0.1819(6) 0.3040(4) 0.0214(17) Uani 1 1 d . . . . .
C2 C 0.7209(6) 0.1262(6) 0.3720(4) 0.0188(16) Uani 1 1 d . . . . .
B3 B 0.5822(8) 0.1406(8) 0.3719(5) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.5567 0.1937 0.4152 0.035 Uiso 1 1 calc R U . . .
B4 B 0.5173(8) 0.1279(8) 0.2806(5) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.4485 0.1706 0.2641 0.036 Uiso 1 1 calc R U . . .
B5 B 0.6216(8) 0.1065(7) 0.2231(5) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.6206 0.1344 0.1690 0.033 Uiso 1 1 calc R U . . .
B6 B 0.7486(9) 0.1078(8) 0.2814(5) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.8303 0.1384 0.2646 0.033 Uiso 1 1 calc R U . . .
B7 B 0.7306(9) 0.0032(8) 0.3345(5) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.8010 -0.0368 0.3521 0.038 Uiso 1 1 calc R U . . .
B8 B 0.6228(9) 0.0238(8) 0.3900(6) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.6209 -0.0033 0.4442 0.038 Uiso 1 1 calc R U . . .
B9 B 0.5000(9) 0.0244(8) 0.3331(6) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.4172 -0.0023 0.3497 0.038 Uiso 1 1 calc R U . . .
B10 B 0.5244(9) 0.0001(8) 0.2409(6) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.4599 -0.0431 0.1975 0.040 Uiso 1 1 calc R U . . .
B11 B 0.6693(9) -0.0122(9) 0.2436(5) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.6994 -0.0641 0.2017 0.038 Uiso 1 1 calc R U . . .
B12 B 0.5914(9) -0.0655(8) 0.3112(6) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.5700 -0.1512 0.3136 0.043 Uiso 1 1 calc R U . . .
B13 B 0.7203(9) 0.6080(8) 0.7906(5) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.6402 0.6309 0.7697 0.038 Uiso 1 1 calc R U . . .
B14 B 0.8318(10) 0.6084(9) 0.7370(6) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.8244 0.6317 0.6816 0.045 Uiso 1 1 calc R U . . .
B15 B 0.9578(11) 0.6397(9) 0.7961(6) 0.040(3) Uani 1 1 d . . . . .
H15 H 1.0325 0.6841 0.7783 0.048 Uiso 1 1 calc R U . . .
B16 B 0.9271(9) 0.6626(9) 0.8876(6) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.9805 0.7218 0.9289 0.043 Uiso 1 1 calc R U . . .
B17 B 0.8570(9) 0.5450(9) 0.9084(6) 0.036(3) Uani 1 1 d . . . . .
H17 H 0.8656 0.5248 0.9647 0.043 Uiso 1 1 calc R U . . .
B18 B 0.7302(11) 0.5125(8) 0.8509(7) 0.043(3) Uani 1 1 d . . . . .
H18 H 0.6548 0.4708 0.8696 0.051 Uiso 1 1 calc R U . . .
B19 B 0.7594(12) 0.4875(10) 0.7583(7) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.7045 0.4301 0.7166 0.061 Uiso 1 1 calc R U . . .
B20 B 0.9106(11) 0.5066(10) 0.7628(7) 0.046(3) Uani 1 1 d . . . . .
H20 H 0.9539 0.4619 0.7241 0.056 Uiso 1 1 calc R U . . .
B21 B 0.9682(11) 0.5413(9) 0.8555(7) 0.044(3) Uani 1 1 d . . . . .
H21 H 1.0486 0.5193 0.8766 0.053 Uiso 1 1 calc R U . . .
B22 B 0.8451(13) 0.4484(11) 0.8320(8) 0.057(4) Uani 1 1 d . . . . .
H22 H 0.8444 0.3640 0.8376 0.068 Uiso 1 1 calc R U . . .
C3 C 0.6922(6) 0.3008(6) 0.3097(4) 0.0216(17) Uani 1 1 d . . . . .
C4 C 0.6716(7) 0.4604(7) 0.2590(5) 0.0276(19) Uani 1 1 d . . . . .
C5 C 0.7774(9) 0.5085(7) 0.2533(5) 0.039(2) Uani 1 1 d . . . . .
H5A H 0.8346 0.4685 0.2486 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7992(9) 0.6174(9) 0.2545(6) 0.052(3) Uani 1 1 d . . . . .
H6A H 0.8726 0.6510 0.2543 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7162(10) 0.6751(7) 0.2561(7) 0.056(3) Uani 1 1 d . . . . .
H7A H 0.7319 0.7480 0.2549 0.067 Uiso 1 1 calc R U . . .
C8 C 0.6071(11) 0.6272(9) 0.2594(8) 0.069(4) Uani 1 1 d . . . . .
H8A H 0.5493 0.6673 0.2605 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5857(8) 0.5200(7) 0.2610(5) 0.033(2) Uani 1 1 d . . . . .
H9A H 0.5128 0.4868 0.2635 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8202(9) 0.3211(7) 0.5500(4) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.7524(8) 0.2208(8) 0.5462(5) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.8287(8) 0.1456(7) 0.5473(4) 0.0281(19) Uani 1 1 d . U . . .
C13 C 0.9376(8) 0.1979(8) 0.5492(5) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.9338(8) 0.3104(7) 0.5501(4) 0.0293(19) Uani 1 1 d . . . . .
C15 C 0.7781(10) 0.4248(8) 0.5549(6) 0.046(3) Uani 1 1 d . . . . .
H15A H 0.7840 0.4539 0.6053 0.069 Uiso 1 1 calc R U . . .
H15B H 0.7009 0.4141 0.5336 0.069 Uiso 1 1 calc R U . . .
H15C H 0.8223 0.4731 0.5290 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6346(8) 0.2027(9) 0.5608(6) 0.045(3) Uani 1 1 d . . . . .
H16A H 0.6322 0.2050 0.6125 0.068 Uiso 1 1 calc R U . . .
H16B H 0.5982 0.1345 0.5367 0.068 Uiso 1 1 calc R U . . .
H16C H 0.5967 0.2569 0.5425 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7995(8) 0.0288(7) 0.5534(5) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.7194 0.0096 0.5507 0.052 Uiso 1 1 calc R U . . .
H17B H 0.8260 -0.0114 0.5141 0.052 Uiso 1 1 calc R U . . .
H17C H 0.8345 0.0139 0.5993 0.052 Uiso 1 1 calc R U . . .
C18 C 1.0427(8) 0.1514(9) 0.5493(5) 0.046(3) Uani 1 1 d . . . . .
H18A H 1.0321 0.0845 0.5685 0.069 Uiso 1 1 calc R U . . .
H18B H 1.1030 0.1988 0.5793 0.069 Uiso 1 1 calc R U . . .
H18C H 1.0610 0.1408 0.5003 0.069 Uiso 1 1 calc R U . . .
C19 C 1.0320(10) 0.3951(10) 0.5566(6) 0.065(4) Uani 1 1 d . . . . .
H19A H 1.0698 0.3872 0.5139 0.097 Uiso 1 1 calc R U . . .
H19B H 1.0826 0.3904 0.5992 0.097 Uiso 1 1 calc R U . . .
H19C H 1.0075 0.4629 0.5608 0.097 Uiso 1 1 calc R U . . .
C20 C 0.8427(7) 0.6902(7) 0.8137(5) 0.0270(18) Uani 1 1 d . . . . .
C21 C 0.7807(8) 0.6384(7) 0.8829(5) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.8344(8) 0.8051(7) 0.8135(4) 0.031(2) Uani 1 1 d . . . . .
C23 C 0.8905(7) 0.9624(6) 0.7557(4) 0.0246(18) Uani 1 1 d . . . . .
C24 C 0.7985(8) 1.0098(8) 0.7555(5) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.7299 0.9716 0.7627 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8068(8) 1.1177(7) 0.7443(5) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.7437 1.1509 0.7433 0.045 Uiso 1 1 calc R U . . .
C26 C 0.9080(10) 1.1720(8) 0.7350(6) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.9141 1.2435 0.7288 0.054 Uiso 1 1 calc R U . . .
C27 C 1.0004(9) 1.1246(8) 0.7344(6) 0.047(3) Uani 1 1 d . . . . .
H27 H 1.0685 1.1622 0.7258 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9924(8) 1.0176(8) 0.7471(6) 0.042(2) Uani 1 1 d . . . . .
H28 H 1.0560 0.9849 0.7495 0.050 Uiso 1 1 calc R U . . .
C29 C 0.6271(8) 0.7359(10) 1.0504(5) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.7124(9) 0.6739(8) 1.0548(5) 0.038(2) Uani 1 1 d . U . . .
C31 C 0.8157(9) 0.7424(8) 1.0564(5) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.7897(9) 0.8467(8) 1.0493(5) 0.041(3) Uani 1 1 d . . . . .
C33 C 0.6723(9) 0.8408(9) 1.0437(5) 0.047(3) Uani 1 1 d . . . . .
C34 C 0.5051(10) 0.6954(13) 1.0549(7) 0.081(5) Uani 1 1 d . U . . .
H34A H 0.4907 0.6196 1.0434 0.121 Uiso 1 1 calc R U . . .
H34B H 0.4587 0.7264 1.0207 0.121 Uiso 1 1 calc R U . . .
H34C H 0.4882 0.7143 1.1035 0.121 Uiso 1 1 calc R U . . .
C35 C 0.6957(15) 0.5602(10) 1.0676(7) 0.090(5) Uani 1 1 d . U . . .
H35A H 0.6595 0.5525 1.1107 0.136 Uiso 1 1 calc R U . . .
H35B H 0.7673 0.5369 1.0740 0.136 Uiso 1 1 calc R U . . .
H35C H 0.6495 0.5181 1.0263 0.136 Uiso 1 1 calc R U . . .
C36 C 0.9310(10) 0.7187(11) 1.0738(6) 0.068(4) Uani 1 1 d . . . . .
H36A H 0.9427 0.7065 1.1241 0.101 Uiso 1 1 calc R U . . .
H36B H 0.9849 0.7777 1.0657 0.101 Uiso 1 1 calc R U . . .
H36C H 0.9400 0.6566 1.0430 0.101 Uiso 1 1 calc R U . . .
C37 C 0.8753(13) 0.9464(11) 1.0538(8) 0.085(5) Uani 1 1 d . . . . .
H37A H 0.8518 0.9890 1.0172 0.128 Uiso 1 1 calc R U . . .
H37B H 0.9470 0.9277 1.0455 0.128 Uiso 1 1 calc R U . . .
H37C H 0.8814 0.9859 1.1014 0.128 Uiso 1 1 calc R U . . .
C38 C 0.6078(16) 0.9322(11) 1.0365(7) 0.097(6) Uani 1 1 d . . . . .
H38A H 0.6400 0.9768 1.0032 0.145 Uiso 1 1 calc R U . . .
H38B H 0.6119 0.9728 1.0835 0.145 Uiso 1 1 calc R U . . .
H38C H 0.5306 0.9050 1.0183 0.145 Uiso 1 1 calc R U . . .
C39 C 0.3263(16) 0.3263(15) 0.4512(10) 0.112(6) Uani 1 1 d . U . . .
H39 H 0.2582 0.3562 0.4382 0.134 Uiso 1 1 calc R U . . .
C40 C 0.7874(11) 0.2835(12) -0.0113(7) 0.075(4) Uani 1 1 d . . . . .
H40A H 0.7405 0.3316 -0.0306 0.090 Uiso 1 1 calc R U . . .
H40B H 0.8653 0.3169 -0.0078 0.090 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3073(4) 0.2042(4) 0.4082(4) 0.153(3) Uani 1 1 d . U . . .
Cl4 Cl 0.4365(4) 0.4009(3) 0.4168(3) 0.1021(14) Uani 1 1 d . . . . .
Cl5 Cl 0.3473(5) 0.3340(7) 0.5424(3) 0.177(3) Uani 1 1 d . . . . .
Cl6 Cl 0.7544(4) 0.2578(5) 0.0754(3) 0.1176(17) Uani 1 1 d . . . . .
Cl7 Cl 0.7659(5) 0.1677(4) -0.0681(3) 0.1201(17) Uani 1 1 d . . . . .


_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 2.088(8) . ?
Ir1 C10 2.163(9) . ?
Ir1 C11 2.164(9) . ?
Ir1 C14 2.216(9) . ?
Ir1 C12 2.224(8) . ?
Ir1 C13 2.258(9) . ?
Ir1 S1 2.321(2) . ?
Ir1 Cl1 2.435(2) . ?
Ir2 C21 2.089(9) . ?
Ir2 C32 2.178(9) . ?
Ir2 C33 2.180(10) . ?
Ir2 C30 2.192(9) . ?
Ir2 C31 2.194(9) . ?
Ir2 C29 2.220(9) . ?
Ir2 S2 2.328(2) . ?
Ir2 Cl2 2.422(3) . ?
S1 C3 1.680(8) . ?
S2 C22 1.676(10) . ?
N1 C3 1.328(10) . ?
N1 C4 1.409(10) . ?
N1 H1 0.8700 . ?
N2 C22 1.349(11) . ?
N2 C23 1.417(10) . ?
N2 H2 0.8700 . ?
C1 C3 1.536(11) . ?
C1 B6 1.688(13) . ?
C1 B5 1.688(12) . ?
C1 B4 1.693(13) . ?
C1 B3 1.701(12) . ?
C1 C2 1.730(10) . ?
C2 B7 1.702(13) . ?
C2 B3 1.738(13) . ?
C2 B8 1.741(12) . ?
C2 B6 1.766(12) . ?
B3 B8 1.721(14) . ?
B3 B9 1.726(14) . ?
B3 B4 1.788(14) . ?
B3 H3 1.1100 . ?
B4 B9 1.748(14) . ?
B4 B10 1.765(15) . ?
B4 B5 1.792(14) . ?
B4 H4 1.1100 . ?
B5 B10 1.769(14) . ?
B5 B11 1.792(15) . ?
B5 B6 1.799(14) . ?
B5 H5 1.1100 . ?
B6 B11 1.743(15) . ?
B6 B7 1.768(14) . ?
B6 H6 1.1100 . ?
B7 B11 1.763(14) . ?
B7 B12 1.789(15) . ?
B7 B8 1.801(15) . ?
B7 H7 1.1100 . ?
B8 B12 1.749(15) . ?
B8 B9 1.750(16) . ?
B8 H8 1.1100 . ?
B9 B12 1.782(15) . ?
B9 B10 1.787(15) . ?
B9 H9 1.1100 . ?
B10 B11 1.803(15) . ?
B10 B12 1.830(16) . ?
B10 H10 1.1100 . ?
B11 B12 1.800(15) . ?
B11 H11 1.1100 . ?
B12 H12 1.1100 . ?
B13 C20 1.692(13) . ?
B13 B19 1.771(17) . ?
B13 B18 1.772(15) . ?
B13 B14 1.780(14) . ?
B13 C21 1.785(13) . ?
B13 H13 1.1100 . ?
B14 C20 1.675(13) . ?
B14 B15 1.767(18) . ?
B14 B19 1.789(16) . ?
B14 B20 1.825(18) . ?
B14 H14 1.1100 . ?
B15 C20 1.691(14) . ?
B15 B20 1.762(17) . ?
B15 B21 1.790(16) . ?
B15 B16 1.798(15) . ?
B15 H15 1.1100 . ?
B16 C20 1.737(13) . ?
B16 B17 1.740(16) . ?
B16 C21 1.766(15) . ?
B16 B21 1.790(16) . ?
B16 H16 1.1100 . ?
B17 C21 1.715(14) . ?
B17 B18 1.761(18) . ?
B17 B21 1.772(15) . ?
B17 B22 1.779(17) . ?
B17 H17 1.1100 . ?
B18 C21 1.681(14) . ?
B18 B22 1.788(18) . ?
B18 B19 1.814(18) . ?
B18 H18 1.1100 . ?
B19 B22 1.81(2) . ?
B19 B20 1.824(19) . ?
B19 H19 1.1100 . ?
B20 B22 1.772(18) . ?
B20 B21 1.786(18) . ?
B20 H20 1.1100 . ?
B21 B22 1.77(2) . ?
B21 H21 1.1100 . ?
B22 H22 1.1100 . ?
C4 C5 1.372(13) . ?
C4 C9 1.399(12) . ?
C5 C6 1.396(14) . ?
C5 H5A 0.9400 . ?
C6 C7 1.353(16) . ?
C6 H6A 0.9400 . ?
C7 C8 1.398(16) . ?
C7 H7A 0.9400 . ?
C8 C9 1.382(14) . ?
C8 H8A 0.9400 . ?
C9 H9A 0.9400 . ?
C10 C14 1.419(13) . ?
C10 C11 1.427(13) . ?
C10 C15 1.511(13) . ?
C11 C12 1.451(13) . ?
C11 C16 1.486(13) . ?
C12 C13 1.399(13) . ?
C12 C17 1.524(12) . ?
C13 C14 1.467(13) . ?
C13 C18 1.503(13) . ?
C14 C19 1.489(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C22 1.510(12) . ?
C20 C21 1.718(12) . ?
C23 C24 1.362(12) . ?
C23 C28 1.378(12) . ?
C24 C25 1.429(13) . ?
C24 H24 0.9400 . ?
C25 C26 1.370(14) . ?
C25 H25 0.9400 . ?
C26 C27 1.369(15) . ?
C26 H26 0.9400 . ?
C27 C28 1.425(14) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 C30 1.412(15) . ?
C29 C33 1.415(16) . ?
C29 C34 1.523(14) . ?
C30 C31 1.430(14) . ?
C30 C35 1.508(16) . ?
C31 C32 1.453(14) . ?
C31 C36 1.499(16) . ?
C32 C33 1.421(15) . ?
C32 C37 1.529(16) . ?
C33 C38 1.532(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 Cl3 1.673(18) . ?
C39 Cl5 1.690(19) . ?
C39 Cl4 1.762(19) . ?
C39 H39 0.9900 . ?
C40 Cl7 1.717(16) . ?
C40 Cl6 1.767(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 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
C2 Ir1 C10 135.0(3) . . ?
C2 Ir1 C11 102.8(3) . . ?
C10 Ir1 C11 38.5(3) . . ?
C2 Ir1 C14 165.5(3) . . ?
C10 Ir1 C14 37.8(3) . . ?
C11 Ir1 C14 64.6(3) . . ?
C2 Ir1 C12 102.8(3) . . ?
C10 Ir1 C12 63.0(3) . . ?
C11 Ir1 C12 38.6(3) . . ?
C14 Ir1 C12 63.0(3) . . ?
C2 Ir1 C13 131.0(3) . . ?
C10 Ir1 C13 62.8(4) . . ?
C11 Ir1 C13 63.5(4) . . ?
C14 Ir1 C13 38.3(3) . . ?
C12 Ir1 C13 36.4(3) . . ?
C2 Ir1 S1 84.6(2) . . ?
C10 Ir1 S1 93.7(2) . . ?
C11 Ir1 S1 115.2(3) . . ?
C14 Ir1 S1 106.9(2) . . ?
C12 Ir1 S1 153.5(2) . . ?
C13 Ir1 S1 144.5(3) . . ?
C2 Ir1 Cl1 93.2(2) . . ?
C10 Ir1 Cl1 131.8(3) . . ?
C11 Ir1 Cl1 152.0(3) . . ?
C14 Ir1 Cl1 95.8(2) . . ?
C12 Ir1 Cl1 115.7(2) . . ?
C13 Ir1 Cl1 88.6(2) . . ?
S1 Ir1 Cl1 88.84(10) . . ?
C21 Ir2 C32 131.3(4) . . ?
C21 Ir2 C33 166.9(4) . . ?
C32 Ir2 C33 38.1(4) . . ?
C21 Ir2 C30 105.8(4) . . ?
C32 Ir2 C30 64.1(4) . . ?
C33 Ir2 C30 64.0(4) . . ?
C21 Ir2 C31 102.6(4) . . ?
C32 Ir2 C31 38.8(4) . . ?
C33 Ir2 C31 64.3(4) . . ?
C30 Ir2 C31 38.0(4) . . ?
C21 Ir2 C29 137.6(4) . . ?
C32 Ir2 C29 62.4(4) . . ?
C33 Ir2 C29 37.5(4) . . ?
C30 Ir2 C29 37.3(4) . . ?
C31 Ir2 C29 62.5(4) . . ?
C21 Ir2 S2 84.6(2) . . ?
C32 Ir2 S2 93.6(3) . . ?
C33 Ir2 S2 102.2(3) . . ?
C30 Ir2 S2 157.0(3) . . ?
C31 Ir2 S2 120.4(3) . . ?
C29 Ir2 S2 137.7(3) . . ?
C21 Ir2 Cl2 91.1(3) . . ?
C32 Ir2 Cl2 137.6(3) . . ?
C33 Ir2 Cl2 100.0(3) . . ?
C30 Ir2 Cl2 109.2(3) . . ?
C31 Ir2 Cl2 146.8(3) . . ?
C29 Ir2 Cl2 86.9(3) . . ?
S2 Ir2 Cl2 90.67(10) . . ?
C3 S1 Ir1 108.7(3) . . ?
C22 S2 Ir2 107.2(3) . . ?
C3 N1 C4 122.8(7) . . ?
C3 N1 H1 118.6 . . ?
C4 N1 H1 118.6 . . ?
C22 N2 C23 125.0(7) . . ?
C22 N2 H2 117.5 . . ?
C23 N2 H2 117.5 . . ?
C3 C1 B6 114.5(6) . . ?
C3 C1 B5 121.7(6) . . ?
B6 C1 B5 64.4(6) . . ?
C3 C1 B4 122.0(7) . . ?
B6 C1 B4 117.1(7) . . ?
B5 C1 B4 64.0(6) . . ?
C3 C1 B3 115.5(7) . . ?
B6 C1 B3 113.9(6) . . ?
B5 C1 B3 116.3(7) . . ?
B4 C1 B3 63.6(6) . . ?
C3 C1 C2 111.8(6) . . ?
B6 C1 C2 62.2(5) . . ?
B5 C1 C2 115.4(6) . . ?
B4 C1 C2 114.2(6) . . ?
B3 C1 C2 60.8(5) . . ?
B7 C2 C1 105.4(6) . . ?
B7 C2 B3 110.3(7) . . ?
C1 C2 B3 58.8(5) . . ?
B7 C2 B8 63.0(6) . . ?
C1 C2 B8 104.6(6) . . ?
B3 C2 B8 59.3(5) . . ?
B7 C2 B6 61.3(5) . . ?
C1 C2 B6 57.7(5) . . ?
B3 C2 B6 108.4(6) . . ?
B8 C2 B6 111.0(6) . . ?
B7 C2 Ir1 129.1(6) . . ?
C1 C2 Ir1 116.8(5) . . ?
B3 C2 Ir1 115.3(5) . . ?
B8 C2 Ir1 125.7(5) . . ?
B6 C2 Ir1 120.2(5) . . ?
C1 B3 B8 106.7(7) . . ?
C1 B3 B9 103.9(7) . . ?
B8 B3 B9 61.0(6) . . ?
C1 B3 C2 60.4(5) . . ?
B8 B3 C2 60.4(5) . . ?
B9 B3 C2 108.6(7) . . ?
C1 B3 B4 58.0(5) . . ?
B8 B3 B4 109.7(7) . . ?
B9 B3 B4 59.6(6) . . ?
C2 B3 B4 109.3(6) . . ?
C1 B3 H3 124.5 . . ?
B8 B3 H3 120.8 . . ?
B9 B3 H3 122.8 . . ?
C2 B3 H3 120.4 . . ?
B4 B3 H3 121.2 . . ?
C1 B4 B9 103.4(7) . . ?
C1 B4 B10 103.2(7) . . ?
B9 B4 B10 61.2(6) . . ?
C1 B4 B3 58.4(5) . . ?
B9 B4 B3 58.4(6) . . ?
B10 B4 B3 107.0(8) . . ?
C1 B4 B5 57.9(5) . . ?
B9 B4 B5 108.4(7) . . ?
B10 B4 B5 59.6(6) . . ?
B3 B4 B5 107.1(7) . . ?
C1 B4 H4 125.9 . . ?
B9 B4 H4 122.4 . . ?
B10 B4 H4 122.6 . . ?
B3 B4 H4 122.4 . . ?
B5 B4 H4 121.6 . . ?
C1 B5 B10 103.2(7) . . ?
C1 B5 B11 101.6(6) . . ?
B10 B5 B11 60.8(6) . . ?
C1 B5 B4 58.1(5) . . ?
B10 B5 B4 59.4(6) . . ?
B11 B5 B4 106.9(7) . . ?
C1 B5 B6 57.8(5) . . ?
B10 B5 B6 107.3(7) . . ?
B11 B5 B6 58.1(6) . . ?
B4 B5 B6 106.9(7) . . ?
C1 B5 H5 126.4 . . ?
B10 B5 H5 122.3 . . ?
B11 B5 H5 123.7 . . ?
B4 B5 H5 122.0 . . ?
B6 B5 H5 122.4 . . ?
C1 B6 B11 103.7(7) . . ?
C1 B6 C2 60.1(5) . . ?
B11 B6 C2 105.8(7) . . ?
C1 B6 B7 104.3(7) . . ?
B11 B6 B7 60.3(6) . . ?
C2 B6 B7 57.6(5) . . ?
C1 B6 B5 57.8(5) . . ?
B11 B6 B5 60.7(6) . . ?
C2 B6 B5 108.3(7) . . ?
B7 B6 B5 109.2(7) . . ?
C1 B6 H6 125.0 . . ?
B11 B6 H6 123.1 . . ?
C2 B6 H6 122.4 . . ?
B7 B6 H6 122.6 . . ?
B5 B6 H6 120.6 . . ?
C2 B7 B11 107.7(7) . . ?
C2 B7 B6 61.1(5) . . ?
B11 B7 B6 59.2(6) . . ?
C2 B7 B12 106.7(7) . . ?
B11 B7 B12 60.9(6) . . ?
B6 B7 B12 108.1(8) . . ?
C2 B7 B8 59.5(5) . . ?
B11 B7 B8 107.0(8) . . ?
B6 B7 B8 108.1(7) . . ?
B12 B7 B8 58.3(6) . . ?
C2 B7 H7 121.8 . . ?
B11 B7 H7 122.0 . . ?
B6 B7 H7 121.2 . . ?
B12 B7 H7 122.3 . . ?
B8 B7 H7 122.6 . . ?
B3 B8 C2 60.2(5) . . ?
B3 B8 B12 108.7(8) . . ?
C2 B8 B12 106.8(7) . . ?
B3 B8 B9 59.6(6) . . ?
C2 B8 B9 107.3(7) . . ?
B12 B8 B9 61.3(6) . . ?
B3 B8 B7 106.5(7) . . ?
C2 B8 B7 57.4(5) . . ?
B12 B8 B7 60.5(6) . . ?
B9 B8 B7 108.3(7) . . ?
B3 B8 H8 121.8 . . ?
C2 B8 H8 123.1 . . ?
B12 B8 H8 121.0 . . ?
B9 B8 H8 121.3 . . ?
B7 B8 H8 122.7 . . ?
B3 B9 B4 61.9(6) . . ?
B3 B9 B8 59.4(6) . . ?
B4 B9 B8 110.2(7) . . ?
B3 B9 B12 107.0(8) . . ?
B4 B9 B12 109.8(7) . . ?
B8 B9 B12 59.3(6) . . ?
B3 B9 B10 108.7(7) . . ?
B4 B9 B10 59.9(6) . . ?
B8 B9 B10 109.4(8) . . ?
B12 B9 B10 61.7(6) . . ?
B3 B9 H9 122.0 . . ?
B4 B9 H9 119.9 . . ?
B8 B9 H9 121.3 . . ?
B12 B9 H9 121.6 . . ?
B10 B9 H9 120.8 . . ?
B4 B10 B5 61.0(6) . . ?
B4 B10 B9 59.0(6) . . ?
B5 B10 B9 107.7(7) . . ?
B4 B10 B11 107.6(7) . . ?
B5 B10 B11 60.2(6) . . ?
B9 B10 B11 106.0(8) . . ?
B4 B10 B12 106.9(8) . . ?
B5 B10 B12 108.3(7) . . ?
B9 B10 B12 59.0(6) . . ?
B11 B10 B12 59.4(6) . . ?
B4 B10 H10 122.0 . . ?
B5 B10 H10 120.9 . . ?
B9 B10 H10 123.1 . . ?
B11 B10 H10 122.5 . . ?
B12 B10 H10 122.2 . . ?
B6 B11 B7 60.6(6) . . ?
B6 B11 B5 61.2(6) . . ?
B7 B11 B5 109.8(7) . . ?
B6 B11 B12 108.7(7) . . ?
B7 B11 B12 60.3(6) . . ?
B5 B11 B12 108.6(7) . . ?
B6 B11 B10 108.3(8) . . ?
B7 B11 B10 109.3(7) . . ?
B5 B11 B10 58.9(6) . . ?
B12 B11 B10 61.0(6) . . ?
B6 B11 H11 121.2 . . ?
B7 B11 H11 120.6 . . ?
B5 B11 H11 121.2 . . ?
B12 B11 H11 121.2 . . ?
B10 B11 H11 121.6 . . ?
B8 B12 B9 59.4(6) . . ?
B8 B12 B7 61.2(6) . . ?
B9 B12 B7 107.4(7) . . ?
B8 B12 B11 107.7(7) . . ?
B9 B12 B11 106.3(8) . . ?
B7 B12 B11 58.8(6) . . ?
B8 B12 B10 107.5(7) . . ?
B9 B12 B10 59.3(6) . . ?
B7 B12 B10 107.0(7) . . ?
B11 B12 B10 59.6(6) . . ?
B8 B12 H12 121.3 . . ?
B9 B12 H12 122.7 . . ?
B7 B12 H12 121.9 . . ?
B11 B12 H12 122.7 . . ?
B10 B12 H12 122.3 . . ?
C20 B13 B19 104.0(8) . . ?
C20 B13 B18 102.5(8) . . ?
B19 B13 B18 61.6(7) . . ?
C20 B13 B14 57.6(6) . . ?
B19 B13 B14 60.5(6) . . ?
B18 B13 B14 108.5(8) . . ?
C20 B13 C21 59.1(5) . . ?
B19 B13 C21 106.4(8) . . ?
B18 B13 C21 56.4(6) . . ?
B14 B13 C21 107.1(8) . . ?
C20 B13 H13 125.7 . . ?
B19 B13 H13 122.0 . . ?
B18 B13 H13 123.3 . . ?
B14 B13 H13 121.3 . . ?
C21 B13 H13 123.1 . . ?
C20 B14 B15 58.8(6) . . ?
C20 B14 B13 58.5(5) . . ?
B15 B14 B13 107.9(8) . . ?
C20 B14 B19 103.9(7) . . ?
B15 B14 B19 107.4(9) . . ?
B13 B14 B19 59.5(6) . . ?
C20 B14 B20 103.6(8) . . ?
B15 B14 B20 58.7(7) . . ?
B13 B14 B20 107.8(8) . . ?
B19 B14 B20 60.6(7) . . ?
C20 B14 H14 125.3 . . ?
B15 B14 H14 121.9 . . ?
B13 B14 H14 121.5 . . ?
B19 B14 H14 122.6 . . ?
B20 B14 H14 122.8 . . ?
C20 B15 B20 105.7(9) . . ?
C20 B15 B14 57.9(6) . . ?
B20 B15 B14 62.3(7) . . ?
C20 B15 B21 105.4(8) . . ?
B20 B15 B21 60.4(7) . . ?
B14 B15 B21 110.3(9) . . ?
C20 B15 B16 59.6(6) . . ?
B20 B15 B16 108.9(8) . . ?
B14 B15 B16 109.1(8) . . ?
B21 B15 B16 59.8(6) . . ?
C20 B15 H15 124.8 . . ?
B20 B15 H15 121.2 . . ?
B14 B15 H15 120.1 . . ?
B21 B15 H15 121.7 . . ?
B16 B15 H15 121.0 . . ?
C20 B16 B17 103.6(8) . . ?
C20 B16 C21 58.8(5) . . ?
B17 B16 C21 58.6(6) . . ?
C20 B16 B21 103.5(8) . . ?
B17 B16 B21 60.2(6) . . ?
C21 B16 B21 106.6(8) . . ?
C20 B16 B15 57.1(6) . . ?
B17 B16 B15 107.2(8) . . ?
C21 B16 B15 106.1(8) . . ?
B21 B16 B15 59.9(6) . . ?
C20 B16 H16 125.5 . . ?
B17 B16 H16 122.9 . . ?
C21 B16 H16 122.6 . . ?
B21 B16 H16 122.7 . . ?
B15 B16 H16 122.5 . . ?
C21 B17 B16 61.5(6) . . ?
C21 B17 B18 57.8(6) . . ?
B16 B17 B18 108.2(8) . . ?
C21 B17 B21 109.7(8) . . ?
B16 B17 B21 61.3(6) . . ?
B18 B17 B21 109.0(8) . . ?
C21 B17 B22 106.9(8) . . ?
B16 B17 B22 108.6(8) . . ?
B18 B17 B22 60.7(7) . . ?
B21 B17 B22 59.7(7) . . ?
C21 B17 H17 122.0 . . ?
B16 B17 H17 120.6 . . ?
B18 B17 H17 122.0 . . ?
B21 B17 H17 120.5 . . ?
B22 B17 H17 122.1 . . ?
C21 B18 B17 59.7(6) . . ?
C21 B18 B13 62.2(6) . . ?
B17 B18 B13 109.7(8) . . ?
C21 B18 B22 107.9(9) . . ?
B17 B18 B22 60.2(7) . . ?
B13 B18 B22 107.8(9) . . ?
C21 B18 B19 109.1(8) . . ?
B17 B18 B19 108.9(9) . . ?
B13 B18 B19 59.2(7) . . ?
B22 B18 B19 60.1(8) . . ?
C21 B18 H18 120.9 . . ?
B17 B18 H18 121.1 . . ?
B13 B18 H18 120.9 . . ?
B22 B18 H18 122.1 . . ?
B19 B18 H18 121.5 . . ?
B13 B19 B14 60.0(6) . . ?
B13 B19 B22 107.1(9) . . ?
B14 B19 B22 106.8(10) . . ?
B13 B19 B18 59.2(6) . . ?
B14 B19 B18 106.3(8) . . ?
B22 B19 B18 59.2(7) . . ?
B13 B19 B20 108.3(9) . . ?
B14 B19 B20 60.7(7) . . ?
B22 B19 B20 58.5(8) . . ?
B18 B19 B20 105.9(10) . . ?
B13 B19 H19 121.6 . . ?
B14 B19 H19 122.0 . . ?
B22 B19 H19 122.8 . . ?
B18 B19 H19 123.3 . . ?
B20 B19 H19 122.2 . . ?
B15 B20 B22 106.8(8) . . ?
B15 B20 B21 60.6(7) . . ?
B22 B20 B21 59.6(7) . . ?
B15 B20 B19 106.1(9) . . ?
B22 B20 B19 60.2(8) . . ?
B21 B20 B19 108.1(8) . . ?
B15 B20 B14 59.0(7) . . ?
B22 B20 B14 106.6(9) . . ?
B21 B20 B14 107.9(8) . . ?
B19 B20 B14 58.7(7) . . ?
B15 B20 H20 122.7 . . ?
B22 B20 H20 122.4 . . ?
B21 B20 H20 121.1 . . ?
B19 B20 H20 122.4 . . ?
B14 B20 H20 122.7 . . ?
B22 B21 B17 60.4(7) . . ?
B22 B21 B20 59.8(8) . . ?
B17 B21 B20 108.2(9) . . ?
B22 B21 B16 106.9(8) . . ?
B17 B21 B16 58.5(6) . . ?
B20 B21 B16 108.2(8) . . ?
B22 B21 B15 105.8(10) . . ?
B17 B21 B15 106.1(8) . . ?
B20 B21 B15 59.0(7) . . ?
B16 B21 B15 60.3(6) . . ?
B22 B21 H21 122.5 . . ?
B17 B21 H21 122.3 . . ?
B20 B21 H21 121.4 . . ?
B16 B21 H21 122.0 . . ?
B15 B21 H21 123.2 . . ?
B21 B22 B20 60.6(8) . . ?
B21 B22 B17 59.9(7) . . ?
B20 B22 B17 108.5(9) . . ?
B21 B22 B18 107.9(9) . . ?
B20 B22 B18 109.2(10) . . ?
B17 B22 B18 59.1(7) . . ?
B21 B22 B19 109.8(9) . . ?
B20 B22 B19 61.3(8) . . ?
B17 B22 B19 108.4(9) . . ?
B18 B22 B19 60.6(8) . . ?
B21 B22 H22 121.3 . . ?
B20 B22 H22 120.7 . . ?
B17 B22 H22 122.1 . . ?
B18 B22 H22 121.8 . . ?
B19 B22 H22 120.5 . . ?
N1 C3 C1 116.6(7) . . ?
N1 C3 S1 125.3(6) . . ?
C1 C3 S1 118.0(6) . . ?
C5 C4 C9 119.6(9) . . ?
C5 C4 N1 122.8(8) . . ?
C9 C4 N1 117.6(8) . . ?
C4 C5 C6 119.4(10) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 120.9(10) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 120.5(10) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C9 C8 C7 118.8(11) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C8 C9 C4 120.5(9) . . ?
C8 C9 H9A 119.7 . . ?
C4 C9 H9A 119.7 . . ?
C14 C10 C11 110.6(8) . . ?
C14 C10 C15 124.4(9) . . ?
C11 C10 C15 125.0(10) . . ?
C14 C10 Ir1 73.1(5) . . ?
C11 C10 Ir1 70.8(5) . . ?
C15 C10 Ir1 124.0(6) . . ?
C10 C11 C12 105.6(8) . . ?
C10 C11 C16 125.3(9) . . ?
C12 C11 C16 126.8(9) . . ?
C10 C11 Ir1 70.7(5) . . ?
C12 C11 Ir1 73.0(5) . . ?
C16 C11 Ir1 134.3(7) . . ?
C13 C12 C11 109.6(8) . . ?
C13 C12 C17 123.7(8) . . ?
C11 C12 C17 126.4(8) . . ?
C13 C12 Ir1 73.1(5) . . ?
C11 C12 Ir1 68.4(5) . . ?
C17 C12 Ir1 129.8(6) . . ?
C12 C13 C14 108.0(8) . . ?
C12 C13 C18 128.1(9) . . ?
C14 C13 C18 123.9(9) . . ?
C12 C13 Ir1 70.5(5) . . ?
C14 C13 Ir1 69.3(5) . . ?
C18 C13 Ir1 125.0(6) . . ?
C10 C14 C13 106.1(8) . . ?
C10 C14 C19 128.0(9) . . ?
C13 C14 C19 125.7(9) . . ?
C10 C14 Ir1 69.1(5) . . ?
C13 C14 Ir1 72.4(5) . . ?
C19 C14 Ir1 127.3(6) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 B14 122.1(7) . . ?
C22 C20 B15 123.2(8) . . ?
B14 C20 B15 63.3(6) . . ?
C22 C20 B13 114.4(7) . . ?
B14 C20 B13 63.8(6) . . ?
B15 C20 B13 115.9(8) . . ?
C22 C20 C21 111.7(7) . . ?
B14 C20 C21 115.4(7) . . ?
B15 C20 C21 113.3(7) . . ?
B13 C20 C21 63.1(5) . . ?
C22 C20 B16 114.4(7) . . ?
B14 C20 B16 116.7(7) . . ?
B15 C20 B16 63.2(6) . . ?
B13 C20 B16 115.7(7) . . ?
C21 C20 B16 61.5(6) . . ?
B18 C21 B17 62.5(7) . . ?
B18 C21 C20 105.3(7) . . ?
B17 C21 C20 105.5(7) . . ?
B18 C21 B16 110.7(8) . . ?
B17 C21 B16 60.0(6) . . ?
C20 C21 B16 59.8(5) . . ?
B18 C21 B13 61.4(6) . . ?
B17 C21 B13 111.2(7) . . ?
C20 C21 B13 57.7(5) . . ?
B16 C21 B13 109.7(7) . . ?
B18 C21 Ir2 128.9(7) . . ?
B17 C21 Ir2 125.9(6) . . ?
C20 C21 Ir2 116.6(6) . . ?
B16 C21 Ir2 114.9(6) . . ?
B13 C21 Ir2 119.3(6) . . ?
N2 C22 C20 116.3(8) . . ?
N2 C22 S2 124.1(7) . . ?
C20 C22 S2 119.6(6) . . ?
C24 C23 C28 121.1(9) . . ?
C24 C23 N2 121.5(8) . . ?
C28 C23 N2 117.4(8) . . ?
C23 C24 C25 119.7(9) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.1(9) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 119.3(10) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C23 C28 C27 119.3(10) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C33 110.1(9) . . ?
C30 C29 C34 124.4(12) . . ?
C33 C29 C34 125.5(12) . . ?
C30 C29 Ir2 70.2(5) . . ?
C33 C29 Ir2 69.7(5) . . ?
C34 C29 Ir2 128.3(7) . . ?
C29 C30 C31 107.5(9) . . ?
C29 C30 C35 124.6(11) . . ?
C31 C30 C35 127.3(11) . . ?
C29 C30 Ir2 72.4(5) . . ?
C31 C30 Ir2 71.1(5) . . ?
C35 C30 Ir2 129.4(7) . . ?
C30 C31 C32 107.0(10) . . ?
C30 C31 C36 128.0(10) . . ?
C32 C31 C36 124.4(10) . . ?
C30 C31 Ir2 70.9(5) . . ?
C32 C31 Ir2 70.0(5) . . ?
C36 C31 Ir2 131.3(7) . . ?
C33 C32 C31 108.3(9) . . ?
C33 C32 C37 126.3(11) . . ?
C31 C32 C37 125.3(11) . . ?
C33 C32 Ir2 71.0(6) . . ?
C31 C32 Ir2 71.2(5) . . ?
C37 C32 Ir2 127.4(7) . . ?
C29 C33 C32 107.0(10) . . ?
C29 C33 C38 126.5(12) . . ?
C32 C33 C38 126.4(12) . . ?
C29 C33 Ir2 72.8(6) . . ?
C32 C33 Ir2 70.9(6) . . ?
C38 C33 Ir2 124.4(7) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 . . ?
Cl3 C39 Cl5 114.5(13) . . ?
Cl3 C39 Cl4 107.8(11) . . ?
Cl5 C39 Cl4 111.9(10) . . ?
Cl3 C39 H39 107.4 . . ?
Cl5 C39 H39 107.4 . . ?
Cl4 C39 H39 107.5 . . ?
Cl7 C40 Cl6 109.3(8) . . ?
Cl7 C40 H40A 109.8 . . ?
Cl6 C40 H40A 109.8 . . ?
Cl7 C40 H40B 109.8 . . ?
Cl6 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?

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
C3 C1 C2 B7 -147.4(7) . . . . ?
B6 C1 C2 B7 -40.3(6) . . . . ?
B5 C1 C2 B7 -2.6(9) . . . . ?
B4 C1 C2 B7 68.9(8) . . . . ?
B3 C1 C2 B7 104.7(7) . . . . ?
C3 C1 C2 B3 107.9(7) . . . . ?
B6 C1 C2 B3 -145.0(7) . . . . ?
B5 C1 C2 B3 -107.3(7) . . . . ?
B4 C1 C2 B3 -35.9(7) . . . . ?
C3 C1 C2 B8 147.1(6) . . . . ?
B6 C1 C2 B8 -105.8(7) . . . . ?
B5 C1 C2 B8 -68.1(8) . . . . ?
B4 C1 C2 B8 3.3(8) . . . . ?
B3 C1 C2 B8 39.2(6) . . . . ?
C3 C1 C2 B6 -107.1(7) . . . . ?
B5 C1 C2 B6 37.7(7) . . . . ?
B4 C1 C2 B6 109.1(7) . . . . ?
B3 C1 C2 B6 145.0(7) . . . . ?
C3 C1 C2 Ir1 3.2(8) . . . . ?
B6 C1 C2 Ir1 110.3(6) . . . . ?
B5 C1 C2 Ir1 148.0(6) . . . . ?
B4 C1 C2 Ir1 -140.6(6) . . . . ?
B3 C1 C2 Ir1 -104.7(6) . . . . ?
C3 C1 B3 B8 -142.1(7) . . . . ?
B6 C1 B3 B8 -6.5(10) . . . . ?
B5 C1 B3 B8 65.6(9) . . . . ?
B4 C1 B3 B8 103.2(8) . . . . ?
C2 C1 B3 B8 -40.2(6) . . . . ?
C3 C1 B3 B9 154.4(7) . . . . ?
B6 C1 B3 B9 -69.9(9) . . . . ?
B5 C1 B3 B9 2.1(10) . . . . ?
B4 C1 B3 B9 39.7(7) . . . . ?
C2 C1 B3 B9 -103.7(7) . . . . ?
C3 C1 B3 C2 -101.9(7) . . . . ?
B6 C1 B3 C2 33.7(7) . . . . ?
B5 C1 B3 C2 105.8(7) . . . . ?
B4 C1 B3 C2 143.4(7) . . . . ?
C3 C1 B3 B4 114.7(8) . . . . ?
B6 C1 B3 B4 -109.7(8) . . . . ?
B5 C1 B3 B4 -37.6(7) . . . . ?
C2 C1 B3 B4 -143.4(7) . . . . ?
B7 C2 B3 C1 -96.1(7) . . . . ?
B8 C2 B3 C1 -134.7(7) . . . . ?
B6 C2 B3 C1 -30.7(6) . . . . ?
Ir1 C2 B3 C1 107.2(5) . . . . ?
B7 C2 B3 B8 38.6(7) . . . . ?
C1 C2 B3 B8 134.7(7) . . . . ?
B6 C2 B3 B8 104.0(7) . . . . ?
Ir1 C2 B3 B8 -118.1(6) . . . . ?
B7 C2 B3 B9 -0.3(9) . . . . ?
C1 C2 B3 B9 95.8(7) . . . . ?
B8 C2 B3 B9 -38.9(7) . . . . ?
B6 C2 B3 B9 65.1(8) . . . . ?
Ir1 C2 B3 B9 -157.0(5) . . . . ?
B7 C2 B3 B4 -63.7(8) . . . . ?
C1 C2 B3 B4 32.4(6) . . . . ?
B8 C2 B3 B4 -102.3(8) . . . . ?
B6 C2 B3 B4 1.7(9) . . . . ?
Ir1 C2 B3 B4 139.6(6) . . . . ?
C3 C1 B4 B9 -143.9(7) . . . . ?
B6 C1 B4 B9 65.7(8) . . . . ?
B5 C1 B4 B9 103.5(7) . . . . ?
B3 C1 B4 B9 -39.0(6) . . . . ?
C2 C1 B4 B9 -4.2(9) . . . . ?
C3 C1 B4 B10 153.1(7) . . . . ?
B6 C1 B4 B10 2.7(9) . . . . ?
B5 C1 B4 B10 40.5(6) . . . . ?
B3 C1 B4 B10 -102.0(8) . . . . ?
C2 C1 B4 B10 -67.2(8) . . . . ?
C3 C1 B4 B3 -104.9(8) . . . . ?
B6 C1 B4 B3 104.7(7) . . . . ?
B5 C1 B4 B3 142.5(7) . . . . ?
C2 C1 B4 B3 34.8(6) . . . . ?
C3 C1 B4 B5 112.6(8) . . . . ?
B6 C1 B4 B5 -37.8(7) . . . . ?
B3 C1 B4 B5 -142.5(7) . . . . ?
C2 C1 B4 B5 -107.7(7) . . . . ?
B8 B3 B4 C1 -97.9(7) . . . . ?
B9 B3 B4 C1 -134.1(7) . . . . ?
C2 B3 B4 C1 -33.3(6) . . . . ?
C1 B3 B4 B9 134.1(7) . . . . ?
B8 B3 B4 B9 36.2(7) . . . . ?
C2 B3 B4 B9 100.7(8) . . . . ?
C1 B3 B4 B10 95.3(7) . . . . ?
B8 B3 B4 B10 -2.6(9) . . . . ?
B9 B3 B4 B10 -38.8(7) . . . . ?
C2 B3 B4 B10 62.0(9) . . . . ?
C1 B3 B4 B5 32.6(6) . . . . ?
B8 B3 B4 B5 -65.3(9) . . . . ?
B9 B3 B4 B5 -101.5(8) . . . . ?
C2 B3 B4 B5 -0.7(9) . . . . ?
C3 C1 B5 B10 -153.5(7) . . . . ?
B6 C1 B5 B10 102.4(7) . . . . ?
B4 C1 B5 B10 -40.4(7) . . . . ?
B3 C1 B5 B10 -3.0(9) . . . . ?
C2 C1 B5 B10 65.5(8) . . . . ?
C3 C1 B5 B11 144.1(7) . . . . ?
B6 C1 B5 B11 39.9(6) . . . . ?
B4 C1 B5 B11 -102.8(7) . . . . ?
B3 C1 B5 B11 -65.4(9) . . . . ?
C2 C1 B5 B11 3.1(9) . . . . ?
C3 C1 B5 B4 -113.1(8) . . . . ?
B6 C1 B5 B4 142.8(7) . . . . ?
B3 C1 B5 B4 37.4(7) . . . . ?
C2 C1 B5 B4 105.9(7) . . . . ?
C3 C1 B5 B6 104.2(8) . . . . ?
B4 C1 B5 B6 -142.8(7) . . . . ?
B3 C1 B5 B6 -105.4(8) . . . . ?
C2 C1 B5 B6 -36.9(6) . . . . ?
B9 B4 B5 C1 -94.5(7) . . . . ?
B10 B4 B5 C1 -132.9(7) . . . . ?
B3 B4 B5 C1 -32.8(6) . . . . ?
C1 B4 B5 B10 132.9(7) . . . . ?
B9 B4 B5 B10 38.4(7) . . . . ?
B3 B4 B5 B10 100.0(8) . . . . ?
C1 B4 B5 B11 93.3(7) . . . . ?
B9 B4 B5 B11 -1.2(9) . . . . ?
B10 B4 B5 B11 -39.5(7) . . . . ?
B3 B4 B5 B11 60.5(8) . . . . ?
C1 B4 B5 B6 32.4(6) . . . . ?
B9 B4 B5 B6 -62.2(9) . . . . ?
B10 B4 B5 B6 -100.5(8) . . . . ?
B3 B4 B5 B6 -0.5(9) . . . . ?
C3 C1 B6 B11 -156.6(7) . . . . ?
B5 C1 B6 B11 -41.7(6) . . . . ?
B4 C1 B6 B11 -4.0(9) . . . . ?
B3 C1 B6 B11 67.3(8) . . . . ?
C2 C1 B6 B11 100.6(6) . . . . ?
C3 C1 B6 C2 102.8(7) . . . . ?
B5 C1 B6 C2 -142.2(6) . . . . ?
B4 C1 B6 C2 -104.6(7) . . . . ?
B3 C1 B6 C2 -33.2(7) . . . . ?
C3 C1 B6 B7 141.1(7) . . . . ?
B5 C1 B6 B7 -104.0(7) . . . . ?
B4 C1 B6 B7 -66.3(9) . . . . ?
B3 C1 B6 B7 5.0(9) . . . . ?
C2 C1 B6 B7 38.3(6) . . . . ?
C3 C1 B6 B5 -114.9(7) . . . . ?
B4 C1 B6 B5 37.7(7) . . . . ?
B3 C1 B6 B5 109.0(7) . . . . ?
C2 C1 B6 B5 142.2(6) . . . . ?
B7 C2 B6 C1 134.7(7) . . . . ?
B3 C2 B6 C1 31.1(6) . . . . ?
B8 C2 B6 C1 94.5(7) . . . . ?
Ir1 C2 B6 C1 -104.4(6) . . . . ?
B7 C2 B6 B11 37.8(7) . . . . ?
C1 C2 B6 B11 -96.9(7) . . . . ?
B3 C2 B6 B11 -65.8(8) . . . . ?
B8 C2 B6 B11 -2.4(9) . . . . ?
Ir1 C2 B6 B11 158.7(6) . . . . ?
C1 C2 B6 B7 -134.7(7) . . . . ?
B3 C2 B6 B7 -103.6(7) . . . . ?
B8 C2 B6 B7 -40.2(7) . . . . ?
Ir1 C2 B6 B7 120.9(7) . . . . ?
B7 C2 B6 B5 101.6(8) . . . . ?
C1 C2 B6 B5 -33.1(6) . . . . ?
B3 C2 B6 B5 -1.9(9) . . . . ?
B8 C2 B6 B5 61.4(8) . . . . ?
Ir1 C2 B6 B5 -137.5(6) . . . . ?
B10 B5 B6 C1 -95.0(7) . . . . ?
B11 B5 B6 C1 -132.2(7) . . . . ?
B4 B5 B6 C1 -32.5(6) . . . . ?
C1 B5 B6 B11 132.2(7) . . . . ?
B10 B5 B6 B11 37.3(7) . . . . ?
B4 B5 B6 B11 99.8(7) . . . . ?
C1 B5 B6 C2 34.0(6) . . . . ?
B10 B5 B6 C2 -61.0(8) . . . . ?
B11 B5 B6 C2 -98.3(7) . . . . ?
B4 B5 B6 C2 1.5(9) . . . . ?
C1 B5 B6 B7 95.1(7) . . . . ?
B10 B5 B6 B7 0.2(9) . . . . ?
B11 B5 B6 B7 -37.1(7) . . . . ?
B4 B5 B6 B7 62.6(9) . . . . ?
C1 C2 B7 B11 0.8(9) . . . . ?
B3 C2 B7 B11 62.7(8) . . . . ?
B8 C2 B7 B11 99.7(8) . . . . ?
B6 C2 B7 B11 -37.8(7) . . . . ?
Ir1 C2 B7 B11 -144.8(6) . . . . ?
C1 C2 B7 B6 38.6(6) . . . . ?
B3 C2 B7 B6 100.4(7) . . . . ?
B8 C2 B7 B6 137.4(7) . . . . ?
Ir1 C2 B7 B6 -107.0(7) . . . . ?
C1 C2 B7 B12 -63.3(8) . . . . ?
B3 C2 B7 B12 -1.4(9) . . . . ?
B8 C2 B7 B12 35.6(7) . . . . ?
B6 C2 B7 B12 -101.8(8) . . . . ?
Ir1 C2 B7 B12 151.2(6) . . . . ?
C1 C2 B7 B8 -98.9(7) . . . . ?
B3 C2 B7 B8 -37.0(7) . . . . ?
B6 C2 B7 B8 -137.4(7) . . . . ?
Ir1 C2 B7 B8 115.5(7) . . . . ?
C1 B6 B7 C2 -39.5(6) . . . . ?
B11 B6 B7 C2 -137.2(8) . . . . ?
B5 B6 B7 C2 -99.9(7) . . . . ?
C1 B6 B7 B11 97.8(8) . . . . ?
C2 B6 B7 B11 137.2(8) . . . . ?
B5 B6 B7 B11 37.3(7) . . . . ?
C1 B6 B7 B12 60.0(8) . . . . ?
B11 B6 B7 B12 -37.7(7) . . . . ?
C2 B6 B7 B12 99.5(8) . . . . ?
B5 B6 B7 B12 -0.4(9) . . . . ?
C1 B6 B7 B8 -1.6(9) . . . . ?
B11 B6 B7 B8 -99.4(8) . . . . ?
C2 B6 B7 B8 37.8(6) . . . . ?
B5 B6 B7 B8 -62.1(8) . . . . ?
C1 B3 B8 C2 40.2(6) . . . . ?
B9 B3 B8 C2 137.1(7) . . . . ?
B4 B3 B8 C2 101.5(7) . . . . ?
C1 B3 B8 B12 -58.9(9) . . . . ?
B9 B3 B8 B12 38.1(7) . . . . ?
C2 B3 B8 B12 -99.1(7) . . . . ?
B4 B3 B8 B12 2.4(10) . . . . ?
C1 B3 B8 B9 -96.9(7) . . . . ?
C2 B3 B8 B9 -137.1(7) . . . . ?
B4 B3 B8 B9 -35.6(7) . . . . ?
C1 B3 B8 B7 4.9(9) . . . . ?
B9 B3 B8 B7 101.9(8) . . . . ?
C2 B3 B8 B7 -35.3(6) . . . . ?
B4 B3 B8 B7 66.2(9) . . . . ?
B7 C2 B8 B3 -139.0(7) . . . . ?
C1 C2 B8 B3 -38.9(6) . . . . ?
B6 C2 B8 B3 -99.5(7) . . . . ?
Ir1 C2 B8 B3 100.7(7) . . . . ?
B7 C2 B8 B12 -36.6(7) . . . . ?
C1 C2 B8 B12 63.4(8) . . . . ?
B3 C2 B8 B12 102.4(8) . . . . ?
B6 C2 B8 B12 2.8(9) . . . . ?
Ir1 C2 B8 B12 -157.0(6) . . . . ?
B7 C2 B8 B9 -101.0(8) . . . . ?
C1 C2 B8 B9 -1.0(8) . . . . ?
B3 C2 B8 B9 37.9(7) . . . . ?
B6 C2 B8 B9 -61.6(8) . . . . ?
Ir1 C2 B8 B9 138.6(6) . . . . ?
C1 C2 B8 B7 100.0(7) . . . . ?
B3 C2 B8 B7 139.0(7) . . . . ?
B6 C2 B8 B7 39.4(7) . . . . ?
Ir1 C2 B8 B7 -120.4(7) . . . . ?
C2 B7 B8 B3 36.5(6) . . . . ?
B11 B7 B8 B3 -64.4(9) . . . . ?
B6 B7 B8 B3 -2.1(9) . . . . ?
B12 B7 B8 B3 -102.5(8) . . . . ?
B11 B7 B8 C2 -100.9(8) . . . . ?
B6 B7 B8 C2 -38.6(6) . . . . ?
B12 B7 B8 C2 -139.0(8) . . . . ?
C2 B7 B8 B12 139.0(8) . . . . ?
B11 B7 B8 B12 38.1(7) . . . . ?
B6 B7 B8 B12 100.5(8) . . . . ?
C2 B7 B8 B9 99.3(7) . . . . ?
B11 B7 B8 B9 -1.7(9) . . . . ?
B6 B7 B8 B9 60.7(9) . . . . ?
B12 B7 B8 B9 -39.8(7) . . . . ?
C1 B3 B9 B4 -38.9(6) . . . . ?
B8 B3 B9 B4 -140.5(7) . . . . ?
C2 B3 B9 B4 -101.9(7) . . . . ?
C1 B3 B9 B8 101.6(7) . . . . ?
C2 B3 B9 B8 38.6(6) . . . . ?
B4 B3 B9 B8 140.5(7) . . . . ?
C1 B3 B9 B12 64.9(9) . . . . ?
B8 B3 B9 B12 -36.8(7) . . . . ?
C2 B3 B9 B12 1.8(9) . . . . ?
B4 B3 B9 B12 103.7(8) . . . . ?
C1 B3 B9 B10 -0.3(9) . . . . ?
B8 B3 B9 B10 -101.9(8) . . . . ?
C2 B3 B9 B10 -63.3(9) . . . . ?
B4 B3 B9 B10 38.6(7) . . . . ?
C1 B4 B9 B3 39.0(6) . . . . ?
B10 B4 B9 B3 136.9(8) . . . . ?
B5 B4 B9 B3 99.2(7) . . . . ?
C1 B4 B9 B8 3.4(9) . . . . ?
B10 B4 B9 B8 101.2(8) . . . . ?
B3 B4 B9 B8 -35.6(7) . . . . ?
B5 B4 B9 B8 63.6(9) . . . . ?
C1 B4 B9 B12 -60.2(9) . . . . ?
B10 B4 B9 B12 37.7(7) . . . . ?
B3 B4 B9 B12 -99.2(8) . . . . ?
B5 B4 B9 B12 0.0(10) . . . . ?
C1 B4 B9 B10 -97.9(7) . . . . ?
B3 B4 B9 B10 -136.9(8) . . . . ?
B5 B4 B9 B10 -37.7(7) . . . . ?
C2 B8 B9 B3 -38.2(6) . . . . ?
B12 B8 B9 B3 -138.2(8) . . . . ?
B7 B8 B9 B3 -98.8(7) . . . . ?
B3 B8 B9 B4 36.7(7) . . . . ?
C2 B8 B9 B4 -1.5(9) . . . . ?
B12 B8 B9 B4 -101.5(8) . . . . ?
B7 B8 B9 B4 -62.1(9) . . . . ?
B3 B8 B9 B12 138.2(8) . . . . ?
C2 B8 B9 B12 100.0(8) . . . . ?
B7 B8 B9 B12 39.4(7) . . . . ?
B3 B8 B9 B10 100.8(8) . . . . ?
C2 B8 B9 B10 62.5(9) . . . . ?
B12 B8 B9 B10 -37.5(7) . . . . ?
B7 B8 B9 B10 1.9(9) . . . . ?
C1 B4 B10 B5 -39.6(6) . . . . ?
B9 B4 B10 B5 -137.8(8) . . . . ?
B3 B4 B10 B5 -100.2(7) . . . . ?
C1 B4 B10 B9 98.2(7) . . . . ?
B3 B4 B10 B9 37.5(7) . . . . ?
B5 B4 B10 B9 137.8(8) . . . . ?
C1 B4 B10 B11 -0.2(9) . . . . ?
B9 B4 B10 B11 -98.4(8) . . . . ?
B3 B4 B10 B11 -60.8(9) . . . . ?
B5 B4 B10 B11 39.4(7) . . . . ?
C1 B4 B10 B12 62.3(8) . . . . ?
B9 B4 B10 B12 -35.8(7) . . . . ?
B3 B4 B10 B12 1.7(9) . . . . ?
B5 B4 B10 B12 101.9(8) . . . . ?
C1 B5 B10 B4 39.7(6) . . . . ?
B11 B5 B10 B4 135.8(7) . . . . ?
B6 B5 B10 B4 99.7(7) . . . . ?
C1 B5 B10 B9 2.6(9) . . . . ?
B11 B5 B10 B9 98.6(8) . . . . ?
B4 B5 B10 B9 -37.2(7) . . . . ?
B6 B5 B10 B9 62.5(9) . . . . ?
C1 B5 B10 B11 -96.1(7) . . . . ?
B4 B5 B10 B11 -135.8(7) . . . . ?
B6 B5 B10 B11 -36.1(7) . . . . ?
C1 B5 B10 B12 -59.9(8) . . . . ?
B11 B5 B10 B12 36.2(7) . . . . ?
B4 B5 B10 B12 -99.6(8) . . . . ?
B6 B5 B10 B12 0.1(9) . . . . ?
B3 B9 B10 B4 -39.6(7) . . . . ?
B8 B9 B10 B4 -102.7(8) . . . . ?
B12 B9 B10 B4 -139.2(8) . . . . ?
B3 B9 B10 B5 -1.5(10) . . . . ?
B4 B9 B10 B5 38.1(7) . . . . ?
B8 B9 B10 B5 -64.6(9) . . . . ?
B12 B9 B10 B5 -101.1(8) . . . . ?
B3 B9 B10 B11 61.7(9) . . . . ?
B4 B9 B10 B11 101.3(8) . . . . ?
B8 B9 B10 B11 -1.4(9) . . . . ?
B12 B9 B10 B11 -37.9(7) . . . . ?
B3 B9 B10 B12 99.6(8) . . . . ?
B4 B9 B10 B12 139.2(8) . . . . ?
B8 B9 B10 B12 36.5(7) . . . . ?
C1 B6 B11 B7 -98.9(7) . . . . ?
C2 B6 B11 B7 -36.6(6) . . . . ?
B5 B6 B11 B7 -139.0(8) . . . . ?
C1 B6 B11 B5 40.2(6) . . . . ?
C2 B6 B11 B5 102.4(7) . . . . ?
B7 B6 B11 B5 139.0(8) . . . . ?
C1 B6 B11 B12 -61.3(8) . . . . ?
C2 B6 B11 B12 1.0(9) . . . . ?
B7 B6 B11 B12 37.6(7) . . . . ?
B5 B6 B11 B12 -101.4(8) . . . . ?
C1 B6 B11 B10 3.5(9) . . . . ?
C2 B6 B11 B10 65.8(8) . . . . ?
B7 B6 B11 B10 102.3(8) . . . . ?
B5 B6 B11 B10 -36.7(7) . . . . ?
C2 B7 B11 B6 38.6(7) . . . . ?
B12 B7 B11 B6 138.3(8) . . . . ?
B8 B7 B11 B6 101.3(8) . . . . ?
C2 B7 B11 B5 1.0(10) . . . . ?
B6 B7 B11 B5 -37.6(7) . . . . ?
B12 B7 B11 B5 100.6(8) . . . . ?
B8 B7 B11 B5 63.7(9) . . . . ?
C2 B7 B11 B12 -99.6(8) . . . . ?
B6 B7 B11 B12 -138.3(8) . . . . ?
B8 B7 B11 B12 -36.9(7) . . . . ?
C2 B7 B11 B10 -61.9(9) . . . . ?
B6 B7 B11 B10 -100.6(8) . . . . ?
B12 B7 B11 B10 37.7(7) . . . . ?
B8 B7 B11 B10 0.8(10) . . . . ?
C1 B5 B11 B6 -39.8(6) . . . . ?
B10 B5 B11 B6 -138.5(7) . . . . ?
B4 B5 B11 B6 -99.7(7) . . . . ?
C1 B5 B11 B7 -2.4(9) . . . . ?
B10 B5 B11 B7 -101.2(8) . . . . ?
B4 B5 B11 B7 -62.3(9) . . . . ?
B6 B5 B11 B7 37.4(7) . . . . ?
C1 B5 B11 B12 61.8(8) . . . . ?
B10 B5 B11 B12 -37.0(7) . . . . ?
B4 B5 B11 B12 1.9(9) . . . . ?
B6 B5 B11 B12 101.6(8) . . . . ?
C1 B5 B11 B10 98.8(7) . . . . ?
B4 B5 B11 B10 38.9(7) . . . . ?
B6 B5 B11 B10 138.5(7) . . . . ?
B4 B10 B11 B6 -2.1(9) . . . . ?
B5 B10 B11 B6 37.6(7) . . . . ?
B9 B10 B11 B6 -64.0(8) . . . . ?
B12 B10 B11 B6 -101.7(7) . . . . ?
B4 B10 B11 B7 62.2(9) . . . . ?
B5 B10 B11 B7 102.0(8) . . . . ?
B9 B10 B11 B7 0.4(10) . . . . ?
B12 B10 B11 B7 -37.4(7) . . . . ?
B4 B10 B11 B5 -39.8(7) . . . . ?
B9 B10 B11 B5 -101.6(7) . . . . ?
B12 B10 B11 B5 -139.3(7) . . . . ?
B4 B10 B11 B12 99.6(8) . . . . ?
B5 B10 B11 B12 139.3(7) . . . . ?
B9 B10 B11 B12 37.8(7) . . . . ?
B3 B8 B12 B9 -37.4(7) . . . . ?
C2 B8 B12 B9 -100.9(8) . . . . ?
B7 B8 B12 B9 -136.2(8) . . . . ?
B3 B8 B12 B7 98.8(8) . . . . ?
C2 B8 B12 B7 35.2(7) . . . . ?
B9 B8 B12 B7 136.2(8) . . . . ?
B3 B8 B12 B11 61.5(9) . . . . ?
C2 B8 B12 B11 -2.1(10) . . . . ?
B9 B8 B12 B11 98.8(8) . . . . ?
B7 B8 B12 B11 -37.3(7) . . . . ?
B3 B8 B12 B10 -1.3(9) . . . . ?
C2 B8 B12 B10 -64.9(9) . . . . ?
B9 B8 B12 B10 36.0(7) . . . . ?
B7 B8 B12 B10 -100.2(8) . . . . ?
B3 B9 B12 B8 36.8(7) . . . . ?
B4 B9 B12 B8 102.4(8) . . . . ?
B10 B9 B12 B8 139.3(7) . . . . ?
B3 B9 B12 B7 -2.7(10) . . . . ?
B4 B9 B12 B7 62.9(10) . . . . ?
B8 B9 B12 B7 -39.5(7) . . . . ?
B10 B9 B12 B7 99.8(8) . . . . ?
B3 B9 B12 B11 -64.4(9) . . . . ?
B4 B9 B12 B11 1.2(10) . . . . ?
B8 B9 B12 B11 -101.2(8) . . . . ?
B10 B9 B12 B11 38.1(7) . . . . ?
B3 B9 B12 B10 -102.5(8) . . . . ?
B4 B9 B12 B10 -36.9(7) . . . . ?
B8 B9 B12 B10 -139.3(7) . . . . ?
C2 B7 B12 B8 -36.2(7) . . . . ?
B11 B7 B12 B8 -137.5(8) . . . . ?
B6 B7 B12 B8 -100.6(8) . . . . ?
C2 B7 B12 B9 2.5(10) . . . . ?
B11 B7 B12 B9 -98.9(8) . . . . ?
B6 B7 B12 B9 -61.9(9) . . . . ?
B8 B7 B12 B9 38.7(7) . . . . ?
C2 B7 B12 B11 101.4(8) . . . . ?
B6 B7 B12 B11 37.0(7) . . . . ?
B8 B7 B12 B11 137.5(8) . . . . ?
C2 B7 B12 B10 64.9(8) . . . . ?
B11 B7 B12 B10 -36.5(7) . . . . ?
B6 B7 B12 B10 0.5(9) . . . . ?
B8 B7 B12 B10 101.0(8) . . . . ?
B6 B11 B12 B8 0.7(10) . . . . ?
B7 B11 B12 B8 38.4(7) . . . . ?
B5 B11 B12 B8 -64.3(9) . . . . ?
B10 B11 B12 B8 -100.4(8) . . . . ?
B6 B11 B12 B9 63.1(9) . . . . ?
B7 B11 B12 B9 100.8(8) . . . . ?
B5 B11 B12 B9 -1.9(10) . . . . ?
B10 B11 B12 B9 -38.0(7) . . . . ?
B6 B11 B12 B7 -37.7(7) . . . . ?
B5 B11 B12 B7 -102.7(8) . . . . ?
B10 B11 B12 B7 -138.7(8) . . . . ?
B6 B11 B12 B10 101.0(8) . . . . ?
B7 B11 B12 B10 138.7(8) . . . . ?
B5 B11 B12 B10 36.1(7) . . . . ?
B4 B10 B12 B8 -0.3(9) . . . . ?
B5 B10 B12 B8 64.0(9) . . . . ?
B9 B10 B12 B8 -36.1(7) . . . . ?
B11 B10 B12 B8 100.6(8) . . . . ?
B4 B10 B12 B9 35.8(7) . . . . ?
B5 B10 B12 B9 100.1(8) . . . . ?
B11 B10 B12 B9 136.6(8) . . . . ?
B4 B10 B12 B7 -64.7(9) . . . . ?
B5 B10 B12 B7 -0.4(9) . . . . ?
B9 B10 B12 B7 -100.5(8) . . . . ?
B11 B10 B12 B7 36.2(7) . . . . ?
B4 B10 B12 B11 -100.8(8) . . . . ?
B5 B10 B12 B11 -36.6(7) . . . . ?
B9 B10 B12 B11 -136.6(8) . . . . ?
B19 B13 B14 C20 -133.4(9) . . . . ?
B18 B13 B14 C20 -93.4(8) . . . . ?
C21 B13 B14 C20 -33.8(7) . . . . ?
C20 B13 B14 B15 33.3(7) . . . . ?
B19 B13 B14 B15 -100.0(9) . . . . ?
B18 B13 B14 B15 -60.0(9) . . . . ?
C21 B13 B14 B15 -0.5(10) . . . . ?
C20 B13 B14 B19 133.4(9) . . . . ?
B18 B13 B14 B19 40.0(9) . . . . ?
C21 B13 B14 B19 99.5(9) . . . . ?
C20 B13 B14 B20 95.3(9) . . . . ?
B19 B13 B14 B20 -38.0(8) . . . . ?
B18 B13 B14 B20 2.0(10) . . . . ?
C21 B13 B14 B20 61.5(9) . . . . ?
B13 B14 B15 C20 -33.2(7) . . . . ?
B19 B14 B15 C20 -96.0(8) . . . . ?
B20 B14 B15 C20 -133.6(8) . . . . ?
C20 B14 B15 B20 133.6(8) . . . . ?
B13 B14 B15 B20 100.4(8) . . . . ?
B19 B14 B15 B20 37.6(8) . . . . ?
C20 B14 B15 B21 95.8(8) . . . . ?
B13 B14 B15 B21 62.6(10) . . . . ?
B19 B14 B15 B21 -0.2(10) . . . . ?
B20 B14 B15 B21 -37.8(7) . . . . ?
C20 B14 B15 B16 31.8(7) . . . . ?
B13 B14 B15 B16 -1.4(10) . . . . ?
B19 B14 B15 B16 -64.2(9) . . . . ?
B20 B14 B15 B16 -101.8(9) . . . . ?
B20 B15 B16 C20 -97.5(9) . . . . ?
B14 B15 B16 C20 -31.2(7) . . . . ?
B21 B15 B16 C20 -134.1(9) . . . . ?
C20 B15 B16 B17 95.3(8) . . . . ?
B20 B15 B16 B17 -2.2(11) . . . . ?
B14 B15 B16 B17 64.2(9) . . . . ?
B21 B15 B16 B17 -38.7(8) . . . . ?
C20 B15 B16 C21 34.0(7) . . . . ?
B20 B15 B16 C21 -63.6(10) . . . . ?
B14 B15 B16 C21 2.8(10) . . . . ?
B21 B15 B16 C21 -100.1(9) . . . . ?
C20 B15 B16 B21 134.1(9) . . . . ?
B20 B15 B16 B21 36.6(8) . . . . ?
B14 B15 B16 B21 102.9(9) . . . . ?
C20 B16 B17 C21 -39.3(6) . . . . ?
B21 B16 B17 C21 -137.3(8) . . . . ?
B15 B16 B17 C21 -98.7(8) . . . . ?
C20 B16 B17 B18 -4.1(9) . . . . ?
C21 B16 B17 B18 35.2(7) . . . . ?
B21 B16 B17 B18 -102.1(9) . . . . ?
B15 B16 B17 B18 -63.5(9) . . . . ?
C20 B16 B17 B21 97.9(8) . . . . ?
C21 B16 B17 B21 137.3(8) . . . . ?
B15 B16 B17 B21 38.6(8) . . . . ?
C20 B16 B17 B22 60.2(9) . . . . ?
C21 B16 B17 B22 99.5(9) . . . . ?
B21 B16 B17 B22 -37.7(8) . . . . ?
B15 B16 B17 B22 0.8(11) . . . . ?
B16 B17 B18 C21 -36.7(7) . . . . ?
B21 B17 B18 C21 -101.8(8) . . . . ?
B22 B17 B18 C21 -138.3(9) . . . . ?
C21 B17 B18 B13 38.5(7) . . . . ?
B16 B17 B18 B13 1.7(10) . . . . ?
B21 B17 B18 B13 -63.3(10) . . . . ?
B22 B17 B18 B13 -99.8(9) . . . . ?
C21 B17 B18 B22 138.3(9) . . . . ?
B16 B17 B18 B22 101.5(9) . . . . ?
B21 B17 B18 B22 36.5(8) . . . . ?
C21 B17 B18 B19 101.6(8) . . . . ?
B16 B17 B18 B19 64.9(10) . . . . ?
B21 B17 B18 B19 -0.2(11) . . . . ?
B22 B17 B18 B19 -36.6(8) . . . . ?
C20 B13 B18 C21 38.9(6) . . . . ?
B19 B13 B18 C21 138.2(9) . . . . ?
B14 B13 B18 C21 98.6(8) . . . . ?
C20 B13 B18 B17 1.5(10) . . . . ?
B19 B13 B18 B17 100.7(9) . . . . ?
B14 B13 B18 B17 61.2(10) . . . . ?
C21 B13 B18 B17 -37.4(7) . . . . ?
C20 B13 B18 B22 -62.4(10) . . . . ?
B19 B13 B18 B22 36.8(9) . . . . ?
B14 B13 B18 B22 -2.7(11) . . . . ?
C21 B13 B18 B22 -101.3(9) . . . . ?
C20 B13 B18 B19 -99.2(8) . . . . ?
B14 B13 B18 B19 -39.5(8) . . . . ?
C21 B13 B18 B19 -138.2(9) . . . . ?
C20 B13 B19 B14 -39.3(7) . . . . ?
B18 B13 B19 B14 -136.1(9) . . . . ?
C21 B13 B19 B14 -100.7(8) . . . . ?
C20 B13 B19 B22 60.6(9) . . . . ?
B18 B13 B19 B22 -36.3(8) . . . . ?
B14 B13 B19 B22 99.8(10) . . . . ?
C21 B13 B19 B22 -0.9(10) . . . . ?
C20 B13 B19 B18 96.9(8) . . . . ?
B14 B13 B19 B18 136.1(9) . . . . ?
C21 B13 B19 B18 35.4(7) . . . . ?
C20 B13 B19 B20 -1.1(10) . . . . ?
B18 B13 B19 B20 -97.9(10) . . . . ?
B14 B13 B19 B20 38.2(8) . . . . ?
C21 B13 B19 B20 -62.5(9) . . . . ?
C20 B14 B19 B13 39.7(7) . . . . ?
B15 B14 B19 B13 100.9(8) . . . . ?
B20 B14 B19 B13 137.7(9) . . . . ?
C20 B14 B19 B22 -60.7(10) . . . . ?
B15 B14 B19 B22 0.5(10) . . . . ?
B13 B14 B19 B22 -100.4(9) . . . . ?
B20 B14 B19 B22 37.3(8) . . . . ?
C20 B14 B19 B18 1.4(11) . . . . ?
B15 B14 B19 B18 62.5(10) . . . . ?
B13 B14 B19 B18 -38.3(8) . . . . ?
B20 B14 B19 B18 99.4(10) . . . . ?
C20 B14 B19 B20 -98.0(9) . . . . ?
B15 B14 B19 B20 -36.8(7) . . . . ?
B13 B14 B19 B20 -137.7(9) . . . . ?
C21 B18 B19 B13 -38.7(8) . . . . ?
B17 B18 B19 B13 -102.2(9) . . . . ?
B22 B18 B19 B13 -138.8(9) . . . . ?
C21 B18 B19 B14 0.1(13) . . . . ?
B17 B18 B19 B14 -63.5(11) . . . . ?
B13 B18 B19 B14 38.7(8) . . . . ?
B22 B18 B19 B14 -100.1(10) . . . . ?
C21 B18 B19 B22 100.2(10) . . . . ?
B17 B18 B19 B22 36.7(8) . . . . ?
B13 B18 B19 B22 138.8(9) . . . . ?
C21 B18 B19 B20 63.5(11) . . . . ?
B17 B18 B19 B20 0.0(11) . . . . ?
B13 B18 B19 B20 102.1(9) . . . . ?
B22 B18 B19 B20 -36.7(8) . . . . ?
C20 B15 B20 B22 -60.0(11) . . . . ?
B14 B15 B20 B22 -99.6(10) . . . . ?
B21 B15 B20 B22 39.0(9) . . . . ?
B16 B15 B20 B22 2.6(12) . . . . ?
C20 B15 B20 B21 -99.0(8) . . . . ?
B14 B15 B20 B21 -138.6(8) . . . . ?
B16 B15 B20 B21 -36.3(8) . . . . ?
C20 B15 B20 B19 3.0(10) . . . . ?
B14 B15 B20 B19 -36.5(8) . . . . ?
B21 B15 B20 B19 102.1(9) . . . . ?
B16 B15 B20 B19 65.7(10) . . . . ?
C20 B15 B20 B14 39.6(7) . . . . ?
B21 B15 B20 B14 138.6(8) . . . . ?
B16 B15 B20 B14 102.2(9) . . . . ?
B13 B19 B20 B15 -1.2(11) . . . . ?
B14 B19 B20 B15 36.6(8) . . . . ?
B22 B19 B20 B15 -100.5(9) . . . . ?
B18 B19 B20 B15 -63.4(10) . . . . ?
B13 B19 B20 B22 99.2(9) . . . . ?
B14 B19 B20 B22 137.1(9) . . . . ?
B18 B19 B20 B22 37.1(8) . . . . ?
B13 B19 B20 B21 62.4(11) . . . . ?
B14 B19 B20 B21 100.3(9) . . . . ?
B22 B19 B20 B21 -36.8(8) . . . . ?
B18 B19 B20 B21 0.3(11) . . . . ?
B13 B19 B20 B14 -37.9(8) . . . . ?
B22 B19 B20 B14 -137.1(9) . . . . ?
B18 B19 B20 B14 -100.1(9) . . . . ?
C20 B14 B20 B15 -39.6(7) . . . . ?
B13 B14 B20 B15 -100.5(8) . . . . ?
B19 B14 B20 B15 -138.0(8) . . . . ?
C20 B14 B20 B22 60.4(10) . . . . ?
B15 B14 B20 B22 99.9(9) . . . . ?
B13 B14 B20 B22 -0.5(11) . . . . ?
B19 B14 B20 B22 -38.1(9) . . . . ?
C20 B14 B20 B21 -2.3(10) . . . . ?
B15 B14 B20 B21 37.3(8) . . . . ?
B13 B14 B20 B21 -63.2(10) . . . . ?
B19 B14 B20 B21 -100.7(9) . . . . ?
C20 B14 B20 B19 98.4(8) . . . . ?
B15 B14 B20 B19 138.0(8) . . . . ?
B13 B14 B20 B19 37.5(8) . . . . ?
C21 B17 B21 B22 -98.5(9) . . . . ?
B16 B17 B21 B22 -137.8(9) . . . . ?
B18 B17 B21 B22 -36.9(8) . . . . ?
C21 B17 B21 B20 -61.3(10) . . . . ?
B16 B17 B21 B20 -100.6(9) . . . . ?
B18 B17 B21 B20 0.4(11) . . . . ?
B22 B17 B21 B20 37.2(9) . . . . ?
C21 B17 B21 B16 39.3(8) . . . . ?
B18 B17 B21 B16 100.9(8) . . . . ?
B22 B17 B21 B16 137.8(9) . . . . ?
C21 B17 B21 B15 0.8(12) . . . . ?
B16 B17 B21 B15 -38.5(8) . . . . ?
B18 B17 B21 B15 62.4(10) . . . . ?
B22 B17 B21 B15 99.3(10) . . . . ?
B15 B20 B21 B22 135.7(9) . . . . ?
B19 B20 B21 B22 37.1(8) . . . . ?
B14 B20 B21 B22 99.1(9) . . . . ?
B15 B20 B21 B17 98.2(9) . . . . ?
B22 B20 B21 B17 -37.5(8) . . . . ?
B19 B20 B21 B17 -0.4(11) . . . . ?
B14 B20 B21 B17 61.7(10) . . . . ?
B15 B20 B21 B16 36.4(8) . . . . ?
B22 B20 B21 B16 -99.4(9) . . . . ?
B19 B20 B21 B16 -62.3(11) . . . . ?
B14 B20 B21 B16 -0.2(11) . . . . ?
B22 B20 B21 B15 -135.7(9) . . . . ?
B19 B20 B21 B15 -98.6(9) . . . . ?
B14 B20 B21 B15 -36.6(8) . . . . ?
C20 B16 B21 B22 -60.5(10) . . . . ?
B17 B16 B21 B22 37.6(8) . . . . ?
C21 B16 B21 B22 0.5(11) . . . . ?
B15 B16 B21 B22 -98.9(10) . . . . ?
C20 B16 B21 B17 -98.1(8) . . . . ?
C21 B16 B21 B17 -37.1(7) . . . . ?
B15 B16 B21 B17 -136.5(9) . . . . ?
C20 B16 B21 B20 2.5(10) . . . . ?
B17 B16 B21 B20 100.6(9) . . . . ?
C21 B16 B21 B20 63.5(10) . . . . ?
B15 B16 B21 B20 -35.8(8) . . . . ?
C20 B16 B21 B15 38.4(7) . . . . ?
B17 B16 B21 B15 136.5(9) . . . . ?
C21 B16 B21 B15 99.3(8) . . . . ?
C20 B15 B21 B22 60.7(10) . . . . ?
B20 B15 B21 B22 -38.8(8) . . . . ?
B14 B15 B21 B22 -0.2(10) . . . . ?
B16 B15 B21 B22 100.7(9) . . . . ?
C20 B15 B21 B17 -2.3(11) . . . . ?
B20 B15 B21 B17 -101.9(10) . . . . ?
B14 B15 B21 B17 -63.2(10) . . . . ?
B16 B15 B21 B17 37.7(8) . . . . ?
C20 B15 B21 B20 99.6(9) . . . . ?
B14 B15 B21 B20 38.7(8) . . . . ?
B16 B15 B21 B20 139.6(9) . . . . ?
C20 B15 B21 B16 -40.0(7) . . . . ?
B20 B15 B21 B16 -139.6(9) . . . . ?
B14 B15 B21 B16 -100.9(9) . . . . ?
B17 B21 B22 B20 138.3(9) . . . . ?
B16 B21 B22 B20 101.6(9) . . . . ?
B15 B21 B22 B20 38.5(8) . . . . ?
B20 B21 B22 B17 -138.3(9) . . . . ?
B16 B21 B22 B17 -36.8(8) . . . . ?
B15 B21 B22 B17 -99.9(8) . . . . ?
B17 B21 B22 B18 35.9(8) . . . . ?
B20 B21 B22 B18 -102.4(11) . . . . ?
B16 B21 B22 B18 -0.8(12) . . . . ?
B15 B21 B22 B18 -63.9(11) . . . . ?
B17 B21 B22 B19 100.4(9) . . . . ?
B20 B21 B22 B19 -38.0(8) . . . . ?
B16 B21 B22 B19 63.6(10) . . . . ?
B15 B21 B22 B19 0.5(11) . . . . ?
B15 B20 B22 B21 -39.5(8) . . . . ?
B19 B20 B22 B21 -138.7(9) . . . . ?
B14 B20 B22 B21 -101.3(9) . . . . ?
B15 B20 B22 B17 -2.1(13) . . . . ?
B21 B20 B22 B17 37.3(8) . . . . ?
B19 B20 B22 B17 -101.3(10) . . . . ?
B14 B20 B22 B17 -64.0(11) . . . . ?
B15 B20 B22 B18 60.7(12) . . . . ?
B21 B20 B22 B18 100.2(10) . . . . ?
B19 B20 B22 B18 -38.5(9) . . . . ?
B14 B20 B22 B18 -1.1(12) . . . . ?
B15 B20 B22 B19 99.2(10) . . . . ?
B21 B20 B22 B19 138.7(9) . . . . ?
B14 B20 B22 B19 37.4(8) . . . . ?
C21 B17 B22 B21 103.3(9) . . . . ?
B16 B17 B22 B21 38.4(8) . . . . ?
B18 B17 B22 B21 139.4(9) . . . . ?
C21 B17 B22 B20 65.7(11) . . . . ?
B16 B17 B22 B20 0.8(12) . . . . ?
B18 B17 B22 B20 101.8(11) . . . . ?
B21 B17 B22 B20 -37.6(9) . . . . ?
C21 B17 B22 B18 -36.1(7) . . . . ?
B16 B17 B22 B18 -101.0(8) . . . . ?
B21 B17 B22 B18 -139.4(9) . . . . ?
C21 B17 B22 B19 0.6(11) . . . . ?
B16 B17 B22 B19 -64.2(11) . . . . ?
B18 B17 B22 B19 36.7(8) . . . . ?
B21 B17 B22 B19 -102.7(10) . . . . ?
C21 B18 B22 B21 0.9(12) . . . . ?
B17 B18 B22 B21 -36.3(8) . . . . ?
B13 B18 B22 B21 66.6(11) . . . . ?
B19 B18 B22 B21 103.1(10) . . . . ?
C21 B18 B22 B20 -63.4(12) . . . . ?
B17 B18 B22 B20 -100.6(10) . . . . ?
B13 B18 B22 B20 2.4(12) . . . . ?
B19 B18 B22 B20 38.8(9) . . . . ?
C21 B18 B22 B17 37.2(8) . . . . ?
B13 B18 B22 B17 102.9(9) . . . . ?
B19 B18 B22 B17 139.4(9) . . . . ?
C21 B18 B22 B19 -102.2(9) . . . . ?
B17 B18 B22 B19 -139.4(9) . . . . ?
B13 B18 B22 B19 -36.4(8) . . . . ?
B13 B19 B22 B21 -63.6(10) . . . . ?
B14 B19 B22 B21 -0.6(11) . . . . ?
B18 B19 B22 B21 -99.9(9) . . . . ?
B20 B19 B22 B21 37.7(8) . . . . ?
B13 B19 B22 B20 -101.3(9) . . . . ?
B14 B19 B22 B20 -38.3(8) . . . . ?
B18 B19 B22 B20 -137.6(9) . . . . ?
B13 B19 B22 B17 0.2(12) . . . . ?
B14 B19 B22 B17 63.2(11) . . . . ?
B18 B19 B22 B17 -36.1(8) . . . . ?
B20 B19 B22 B17 101.5(10) . . . . ?
B13 B19 B22 B18 36.3(8) . . . . ?
B14 B19 B22 B18 99.3(9) . . . . ?
B20 B19 B22 B18 137.6(9) . . . . ?
C4 N1 C3 C1 179.9(7) . . . . ?
C4 N1 C3 S1 2.5(11) . . . . ?
B6 C1 C3 N1 112.5(8) . . . . ?
B5 C1 C3 N1 38.5(10) . . . . ?
B4 C1 C3 N1 -38.7(10) . . . . ?
B3 C1 C3 N1 -112.2(8) . . . . ?
C2 C1 C3 N1 -179.2(6) . . . . ?
B6 C1 C3 S1 -69.9(8) . . . . ?
B5 C1 C3 S1 -143.9(6) . . . . ?
B4 C1 C3 S1 138.9(7) . . . . ?
B3 C1 C3 S1 65.4(8) . . . . ?
C2 C1 C3 S1 -1.6(8) . . . . ?
Ir1 S1 C3 N1 177.0(6) . . . . ?
Ir1 S1 C3 C1 -0.4(6) . . . . ?
C3 N1 C4 C5 58.3(12) . . . . ?
C3 N1 C4 C9 -124.0(9) . . . . ?
C9 C4 C5 C6 4.4(14) . . . . ?
N1 C4 C5 C6 -178.0(9) . . . . ?
C4 C5 C6 C7 -4.8(17) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C4 -0.3(18) . . . . ?
C5 C4 C9 C8 -1.9(15) . . . . ?
N1 C4 C9 C8 -179.6(10) . . . . ?
C14 C10 C11 C12 2.5(10) . . . . ?
C15 C10 C11 C12 -176.2(8) . . . . ?
Ir1 C10 C11 C12 65.2(6) . . . . ?
C14 C10 C11 C16 166.1(9) . . . . ?
C15 C10 C11 C16 -12.6(14) . . . . ?
Ir1 C10 C11 C16 -131.2(10) . . . . ?
C14 C10 C11 Ir1 -62.7(6) . . . . ?
C15 C10 C11 Ir1 118.7(9) . . . . ?
C10 C11 C12 C13 -1.8(9) . . . . ?
C16 C11 C12 C13 -165.1(9) . . . . ?
Ir1 C11 C12 C13 61.8(6) . . . . ?
C10 C11 C12 C17 172.1(8) . . . . ?
C16 C11 C12 C17 8.9(14) . . . . ?
Ir1 C11 C12 C17 -124.3(8) . . . . ?
C10 C11 C12 Ir1 -63.6(6) . . . . ?
C16 C11 C12 Ir1 133.1(10) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C17 C12 C13 C14 -173.6(7) . . . . ?
Ir1 C12 C13 C14 59.4(6) . . . . ?
C11 C12 C13 C18 -178.7(8) . . . . ?
C17 C12 C13 C18 7.2(14) . . . . ?
Ir1 C12 C13 C18 -119.7(9) . . . . ?
C11 C12 C13 Ir1 -58.9(6) . . . . ?
C17 C12 C13 Ir1 126.9(8) . . . . ?
C11 C10 C14 C13 -2.2(10) . . . . ?
C15 C10 C14 C13 176.5(8) . . . . ?
Ir1 C10 C14 C13 -63.4(6) . . . . ?
C11 C10 C14 C19 -177.2(9) . . . . ?
C15 C10 C14 C19 1.5(14) . . . . ?
Ir1 C10 C14 C19 121.6(9) . . . . ?
C11 C10 C14 Ir1 61.2(6) . . . . ?
C15 C10 C14 Ir1 -120.1(8) . . . . ?
C12 C13 C14 C10 1.0(9) . . . . ?
C18 C13 C14 C10 -179.7(8) . . . . ?
Ir1 C13 C14 C10 61.2(6) . . . . ?
C12 C13 C14 C19 176.2(9) . . . . ?
C18 C13 C14 C19 -4.6(14) . . . . ?
Ir1 C13 C14 C19 -123.7(9) . . . . ?
C12 C13 C14 Ir1 -60.2(6) . . . . ?
C18 C13 C14 Ir1 119.0(8) . . . . ?
B15 B14 C20 C22 114.1(9) . . . . ?
B13 B14 C20 C22 -103.6(9) . . . . ?
B19 B14 C20 C22 -143.8(9) . . . . ?
B20 B14 C20 C22 153.6(8) . . . . ?
B13 B14 C20 B15 142.3(8) . . . . ?
B19 B14 C20 B15 102.1(9) . . . . ?
B20 B14 C20 B15 39.5(7) . . . . ?
B15 B14 C20 B13 -142.3(8) . . . . ?
B19 B14 C20 B13 -40.2(8) . . . . ?
B20 B14 C20 B13 -102.8(8) . . . . ?
B15 B14 C20 C21 -104.5(8) . . . . ?
B13 B14 C20 C21 37.8(7) . . . . ?
B19 B14 C20 C21 -2.4(11) . . . . ?
B20 B14 C20 C21 -65.0(9) . . . . ?
B15 B14 C20 B16 -35.2(8) . . . . ?
B13 B14 C20 B16 107.1(8) . . . . ?
B19 B14 C20 B16 66.9(10) . . . . ?
B20 B14 C20 B16 4.3(10) . . . . ?
B20 B15 C20 C22 -154.1(8) . . . . ?
B14 B15 C20 C22 -112.4(9) . . . . ?
B21 B15 C20 C22 143.0(9) . . . . ?
B16 B15 C20 C22 102.9(9) . . . . ?
B20 B15 C20 B14 -41.7(8) . . . . ?
B21 B15 C20 B14 -104.6(9) . . . . ?
B16 B15 C20 B14 -144.7(8) . . . . ?
B20 B15 C20 B13 -4.1(10) . . . . ?
B14 B15 C20 B13 37.6(8) . . . . ?
B21 B15 C20 B13 -67.0(10) . . . . ?
B16 B15 C20 B13 -107.1(8) . . . . ?
B20 B15 C20 C21 66.1(9) . . . . ?
B14 B15 C20 C21 107.8(8) . . . . ?
B21 B15 C20 C21 3.2(11) . . . . ?
B16 B15 C20 C21 -36.9(8) . . . . ?
B20 B15 C20 B16 103.0(8) . . . . ?
B14 B15 C20 B16 144.7(8) . . . . ?
B21 B15 C20 B16 40.1(8) . . . . ?
B19 B13 C20 C22 156.0(8) . . . . ?
B18 B13 C20 C22 -140.6(8) . . . . ?
B14 B13 C20 C22 115.3(9) . . . . ?
C21 B13 C20 C22 -103.1(8) . . . . ?
B19 B13 C20 B14 40.7(8) . . . . ?
B18 B13 C20 B14 104.1(8) . . . . ?
C21 B13 C20 B14 141.7(8) . . . . ?
B19 B13 C20 B15 3.3(10) . . . . ?
B18 B13 C20 B15 66.7(9) . . . . ?
B14 B13 C20 B15 -37.4(8) . . . . ?
C21 B13 C20 B15 104.3(8) . . . . ?
B19 B13 C20 C21 -101.0(8) . . . . ?
B18 B13 C20 C21 -37.6(6) . . . . ?
B14 B13 C20 C21 -141.7(8) . . . . ?
B19 B13 C20 B16 -67.9(9) . . . . ?
B18 B13 C20 B16 -4.5(10) . . . . ?
B14 B13 C20 B16 -108.6(8) . . . . ?
C21 B13 C20 B16 33.1(7) . . . . ?
B17 B16 C20 C22 141.7(7) . . . . ?
C21 B16 C20 C22 102.5(8) . . . . ?
B21 B16 C20 C22 -156.1(8) . . . . ?
B15 B16 C20 C22 -116.4(8) . . . . ?
B17 B16 C20 B14 -66.6(9) . . . . ?
C21 B16 C20 B14 -105.8(8) . . . . ?
B21 B16 C20 B14 -4.4(10) . . . . ?
B15 B16 C20 B14 35.3(8) . . . . ?
B17 B16 C20 B15 -101.9(8) . . . . ?
C21 B16 C20 B15 -141.1(8) . . . . ?
B21 B16 C20 B15 -39.7(7) . . . . ?
B17 B16 C20 B13 5.6(10) . . . . ?
C21 B16 C20 B13 -33.7(7) . . . . ?
B21 B16 C20 B13 67.7(9) . . . . ?
B15 B16 C20 B13 107.4(8) . . . . ?
B17 B16 C20 C21 39.2(6) . . . . ?
B21 B16 C20 C21 101.4(8) . . . . ?
B15 B16 C20 C21 141.1(8) . . . . ?
B13 B18 C21 B17 -138.5(8) . . . . ?
B22 B18 C21 B17 -37.4(8) . . . . ?
B19 B18 C21 B17 -101.2(10) . . . . ?
B17 B18 C21 C20 99.8(8) . . . . ?
B13 B18 C21 C20 -38.8(7) . . . . ?
B22 B18 C21 C20 62.4(10) . . . . ?
B19 B18 C21 C20 -1.4(11) . . . . ?
B17 B18 C21 B16 36.8(7) . . . . ?
B13 B18 C21 B16 -101.7(8) . . . . ?
B22 B18 C21 B16 -0.6(11) . . . . ?
B19 B18 C21 B16 -64.4(11) . . . . ?
B17 B18 C21 B13 138.5(8) . . . . ?
B22 B18 C21 B13 101.1(9) . . . . ?
B19 B18 C21 B13 37.3(9) . . . . ?
B17 B18 C21 Ir2 -115.4(8) . . . . ?
B13 B18 C21 Ir2 106.1(9) . . . . ?
B22 B18 C21 Ir2 -152.8(8) . . . . ?
B19 B18 C21 Ir2 143.4(8) . . . . ?
B16 B17 C21 B18 139.7(8) . . . . ?
B21 B17 C21 B18 100.5(9) . . . . ?
B22 B17 C21 B18 37.4(8) . . . . ?
B16 B17 C21 C20 40.3(7) . . . . ?
B18 B17 C21 C20 -99.4(8) . . . . ?
B21 B17 C21 C20 1.1(10) . . . . ?
B22 B17 C21 C20 -62.1(9) . . . . ?
B18 B17 C21 B16 -139.7(8) . . . . ?
B21 B17 C21 B16 -39.2(8) . . . . ?
B22 B17 C21 B16 -102.4(9) . . . . ?
B16 B17 C21 B13 101.1(8) . . . . ?
B18 B17 C21 B13 -38.6(7) . . . . ?
B21 B17 C21 B13 61.9(10) . . . . ?
B22 B17 C21 B13 -1.2(10) . . . . ?
B16 B17 C21 Ir2 -100.5(8) . . . . ?
B18 B17 C21 Ir2 119.8(8) . . . . ?
B21 B17 C21 Ir2 -139.6(8) . . . . ?
B22 B17 C21 Ir2 157.2(7) . . . . ?
C22 C20 C21 B18 147.8(8) . . . . ?
B14 C20 C21 B18 2.5(10) . . . . ?
B15 C20 C21 B18 -67.8(9) . . . . ?
B13 C20 C21 B18 40.5(8) . . . . ?
B16 C20 C21 B18 -105.4(8) . . . . ?
C22 C20 C21 B17 -147.2(8) . . . . ?
B14 C20 C21 B17 67.6(9) . . . . ?
B15 C20 C21 B17 -2.7(10) . . . . ?
B13 C20 C21 B17 105.6(8) . . . . ?
B16 C20 C21 B17 -40.4(7) . . . . ?
C22 C20 C21 B16 -106.8(8) . . . . ?
B14 C20 C21 B16 107.9(9) . . . . ?
B15 C20 C21 B16 37.6(8) . . . . ?
B13 C20 C21 B16 145.9(8) . . . . ?
C22 C20 C21 B13 107.2(8) . . . . ?
B14 C20 C21 B13 -38.0(8) . . . . ?
B15 C20 C21 B13 -108.3(8) . . . . ?
B16 C20 C21 B13 -145.9(8) . . . . ?
C22 C20 C21 Ir2 -2.1(9) . . . . ?
B14 C20 C21 Ir2 -147.4(7) . . . . ?
B15 C20 C21 Ir2 142.3(7) . . . . ?
B13 C20 C21 Ir2 -109.4(7) . . . . ?
B16 C20 C21 Ir2 104.7(7) . . . . ?
C20 B16 C21 B18 96.1(8) . . . . ?
B17 B16 C21 B18 -37.8(8) . . . . ?
B21 B16 C21 B18 0.1(10) . . . . ?
B15 B16 C21 B18 62.8(9) . . . . ?
C20 B16 C21 B17 133.9(8) . . . . ?
B21 B16 C21 B17 37.9(7) . . . . ?
B15 B16 C21 B17 100.6(8) . . . . ?
B17 B16 C21 C20 -133.9(8) . . . . ?
B21 B16 C21 C20 -96.0(8) . . . . ?
B15 B16 C21 C20 -33.3(6) . . . . ?
C20 B16 C21 B13 30.2(7) . . . . ?
B17 B16 C21 B13 -103.7(8) . . . . ?
B21 B16 C21 B13 -65.8(9) . . . . ?
B15 B16 C21 B13 -3.1(10) . . . . ?
C20 B16 C21 Ir2 -107.5(6) . . . . ?
B17 B16 C21 Ir2 118.6(7) . . . . ?
B21 B16 C21 Ir2 156.5(6) . . . . ?
B15 B16 C21 Ir2 -140.8(6) . . . . ?
C20 B13 C21 B18 -134.4(8) . . . . ?
B19 B13 C21 B18 -37.7(8) . . . . ?
B14 B13 C21 B18 -101.2(9) . . . . ?
C20 B13 C21 B17 -95.4(8) . . . . ?
B19 B13 C21 B17 1.3(10) . . . . ?
B18 B13 C21 B17 39.0(8) . . . . ?
B14 B13 C21 B17 -62.1(9) . . . . ?
B19 B13 C21 C20 96.7(8) . . . . ?
B18 B13 C21 C20 134.4(8) . . . . ?
B14 B13 C21 C20 33.2(6) . . . . ?
C20 B13 C21 B16 -30.9(7) . . . . ?
B19 B13 C21 B16 65.8(9) . . . . ?
B18 B13 C21 B16 103.5(8) . . . . ?
B14 B13 C21 B16 2.3(10) . . . . ?
C20 B13 C21 Ir2 104.6(7) . . . . ?
B19 B13 C21 Ir2 -158.7(6) . . . . ?
B18 B13 C21 Ir2 -121.0(8) . . . . ?
B14 B13 C21 Ir2 137.8(7) . . . . ?
C23 N2 C22 C20 -177.3(8) . . . . ?
C23 N2 C22 S2 2.1(13) . . . . ?
B14 C20 C22 N2 -40.1(12) . . . . ?
B15 C20 C22 N2 37.0(12) . . . . ?
B13 C20 C22 N2 -113.4(9) . . . . ?
C21 C20 C22 N2 177.3(7) . . . . ?
B16 C20 C22 N2 109.9(8) . . . . ?
B14 C20 C22 S2 140.6(7) . . . . ?
B15 C20 C22 S2 -142.3(8) . . . . ?
B13 C20 C22 S2 67.3(9) . . . . ?
C21 C20 C22 S2 -2.1(10) . . . . ?
B16 C20 C22 S2 -69.5(9) . . . . ?
Ir2 S2 C22 N2 -174.6(7) . . . . ?
Ir2 S2 C22 C20 4.7(8) . . . . ?
C22 N2 C23 C24 -48.3(12) . . . . ?
C22 N2 C23 C28 133.2(9) . . . . ?
C28 C23 C24 C25 1.7(14) . . . . ?
N2 C23 C24 C25 -176.7(8) . . . . ?
C23 C24 C25 C26 -0.9(14) . . . . ?
C24 C25 C26 C27 1.6(16) . . . . ?
C25 C26 C27 C28 -2.8(17) . . . . ?
C24 C23 C28 C27 -2.9(14) . . . . ?
N2 C23 C28 C27 175.6(9) . . . . ?
C26 C27 C28 C23 3.5(16) . . . . ?
C33 C29 C30 C31 4.4(11) . . . . ?
C34 C29 C30 C31 -173.7(9) . . . . ?
Ir2 C29 C30 C31 62.9(6) . . . . ?
C33 C29 C30 C35 175.4(9) . . . . ?
C34 C29 C30 C35 -2.7(16) . . . . ?
Ir2 C29 C30 C35 -126.1(10) . . . . ?
C33 C29 C30 Ir2 -58.4(7) . . . . ?
C34 C29 C30 Ir2 123.5(10) . . . . ?
C29 C30 C31 C32 -2.8(10) . . . . ?
C35 C30 C31 C32 -173.4(10) . . . . ?
Ir2 C30 C31 C32 61.0(6) . . . . ?
C29 C30 C31 C36 168.3(10) . . . . ?
C35 C30 C31 C36 -2.4(16) . . . . ?
Ir2 C30 C31 C36 -128.0(10) . . . . ?
C29 C30 C31 Ir2 -63.8(6) . . . . ?
C35 C30 C31 Ir2 125.6(10) . . . . ?
C30 C31 C32 C33 0.1(10) . . . . ?
C36 C31 C32 C33 -171.3(9) . . . . ?
Ir2 C31 C32 C33 61.7(6) . . . . ?
C30 C31 C32 C37 175.4(10) . . . . ?
C36 C31 C32 C37 4.0(15) . . . . ?
Ir2 C31 C32 C37 -123.0(10) . . . . ?
C30 C31 C32 Ir2 -61.6(6) . . . . ?
C36 C31 C32 Ir2 127.0(9) . . . . ?
C30 C29 C33 C32 -4.3(11) . . . . ?
C34 C29 C33 C32 173.8(9) . . . . ?
Ir2 C29 C33 C32 -63.1(6) . . . . ?
C30 C29 C33 C38 179.2(9) . . . . ?
C34 C29 C33 C38 -2.7(16) . . . . ?
Ir2 C29 C33 C38 120.5(10) . . . . ?
C30 C29 C33 Ir2 58.7(7) . . . . ?
C34 C29 C33 Ir2 -123.2(10) . . . . ?
C31 C32 C33 C29 2.5(10) . . . . ?
C37 C32 C33 C29 -172.7(10) . . . . ?
Ir2 C32 C33 C29 64.3(7) . . . . ?
C31 C32 C33 C38 179.0(9) . . . . ?
C37 C32 C33 C38 3.8(16) . . . . ?
Ir2 C32 C33 C38 -119.2(10) . . . . ?
C31 C32 C33 Ir2 -61.8(6) . . . . ?
C37 C32 C33 Ir2 123.0(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl2 0.87 2.41 3.191(7) 149.9 2_666
N2 H2 Cl1 0.87 2.56 3.355(7) 152.6 2_766

_refine_diff_density_max         1.532
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.199

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1572305'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2017-10-16 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            'C35 H58 B10 N Rh2 S'
_chemical_formula_weight         838.80

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.9711(17)
_cell_length_b                   24.739(4)
_cell_length_c                   24.982(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8017(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5725
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             3448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            23445
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8402
_reflns_number_gt                5506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.998

_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          
; 
 Refined as a 2-component inversion twin. 
 3 ISOR instructions were used to restrain Cp* fragments so 
 that there were 19 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)+(0.0862P)²] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   -0.01(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8402
_refine_ls_number_parameters     426
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.007
_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
Rh1 Rh 0.38978(6) 0.98856(3) 0.88596(3) 0.0450(2) Uani 1 1 d . . . . .
S1 S 0.5000 0.99574(15) 0.95862(18) 0.0511(10) Uani 1 2 d S T P . .
N1 N 0.5000 0.9130(5) 1.0314(5) 0.050(3) Uani 1 2 d S T P . .
C1 C 0.5000 0.8867(5) 0.9393(5) 0.041(3) Uani 1 2 d S T P . .
C2 C 0.4318(8) 0.9078(4) 0.8842(5) 0.043(2) Uani 0.5 1 d . . P . .
B2 B 0.4318(8) 0.9078(4) 0.8842(5) 0.043(2) Uani 0.5 1 d . . P . .
B3 B 0.3884(9) 0.8551(4) 0.9253(5) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.3218 0.8486 0.9518 0.053 Uiso 1 1 calc R U . . .
B4 B 0.5000 0.8195(7) 0.9487(9) 0.050(5) Uani 1 2 d S T P . .
H4 H 0.5000 0.7990 0.9878 0.061 Uiso 1 2 calc R U P . .
B5 B 0.5000 0.8808(6) 0.8300(7) 0.042(4) Uani 1 2 d S T P . .
H5 H 0.5000 0.8853 0.7862 0.051 Uiso 1 2 calc R U P . .
B6 B 0.3883(9) 0.8475(4) 0.8546(5) 0.042(2) Uani 1 1 d . . . . .
H6 H 0.3221 0.8344 0.8303 0.050 Uiso 1 1 calc R U . . .
B7 B 0.4343(11) 0.7934(5) 0.8969(7) 0.057(4) Uani 1 1 d . . . . .
H7 H 0.3904 0.7557 0.9015 0.068 Uiso 1 1 calc R U . . .
B8 B 0.5000 0.8078(7) 0.8371(9) 0.061(5) Uani 1 2 d S T P . .
H8 H 0.5000 0.7800 0.8028 0.074 Uiso 1 2 calc R U P . .
C3 C 0.5000 0.9271(6) 0.9845(6) 0.049(3) Uani 1 2 d S T P . .
C4 C 0.5000 0.9511(6) 1.0752(6) 0.054(4) Uani 1 2 d S T P . .
C5 C 0.4067(10) 0.9674(5) 1.0974(5) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.3448 0.9562 1.0822 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4064(11) 1.0000(7) 1.1417(6) 0.072(4) Uani 1 1 d . . . . .
H6A H 0.3447 1.0120 1.1565 0.087 Uiso 1 1 calc R U . . .
C7 C 0.5000 1.0148(7) 1.1641(8) 0.084(6) Uani 1 2 d S T P . .
H7A H 0.5000 1.0353 1.1952 0.100 Uiso 1 2 calc R U P . .
C8 C 0.2462(10) 1.0211(6) 0.9177(9) 0.073(6) Uani 1 1 d . . . . .
C9 C 0.2976(11) 1.0642(5) 0.8917(7) 0.071(4) Uani 1 1 d . . . . .
C10 C 0.3066(11) 1.0505(5) 0.8377(6) 0.074(4) Uani 1 1 d . . . . .
C11 C 0.2617(12) 0.9950(8) 0.8272(10) 0.076(5) Uani 1 1 d . . . . .
C12 C 0.2211(11) 0.9812(4) 0.8815(8) 0.060(3) Uani 1 1 d . . . . .
C13 C 0.2163(16) 1.0188(8) 0.9769(7) 0.105(6) Uani 1 1 d . . . . .
H13A H 0.1479 1.0328 0.9813 0.158 Uiso 1 1 calc R U . . .
H13B H 0.2639 1.0401 0.9974 0.158 Uiso 1 1 calc R U . . .
H13C H 0.2184 0.9820 0.9890 0.158 Uiso 1 1 calc R U . . .
C14 C 0.3325(18) 1.1161(5) 0.9196(8) 0.126(7) Uani 1 1 d . . . . .
H14A H 0.3671 1.1390 0.8943 0.189 Uiso 1 1 calc R U . . .
H14B H 0.3788 1.1072 0.9483 0.189 Uiso 1 1 calc R U . . .
H14C H 0.2735 1.1347 0.9338 0.189 Uiso 1 1 calc R U . . .
C15 C 0.3488(15) 1.0849(7) 0.7925(7) 0.108(5) Uani 1 1 d . . . . .
H15A H 0.2931 1.1037 0.7753 0.163 Uiso 1 1 calc R U . . .
H15B H 0.3829 1.0621 0.7669 0.163 Uiso 1 1 calc R U . . .
H15C H 0.3970 1.1106 0.8067 0.163 Uiso 1 1 calc R U . . .
C16 C 0.2483(11) 0.9701(8) 0.7778(8) 0.090(5) Uani 1 1 d . . . . .
H16A H 0.2588 0.9319 0.7815 0.135 Uiso 1 1 calc R U . . .
H16B H 0.2973 0.9845 0.7527 0.135 Uiso 1 1 calc R U . . .
H16C H 0.1797 0.9769 0.7651 0.135 Uiso 1 1 calc R U . . .
C17 C 0.1588(9) 0.9308(5) 0.8887(8) 0.081(4) Uani 1 1 d . . . . .
H17A H 0.1565 0.9215 0.9260 0.122 Uiso 1 1 calc R U . . .
H17B H 0.1899 0.9018 0.8689 0.122 Uiso 1 1 calc R U . . .
H17C H 0.0900 0.9368 0.8759 0.122 Uiso 1 1 calc R U . . .
Rh2 Rh 0.10942(6) 0.76522(3) 0.11493(3) 0.0459(2) Uani 1 1 d . . . . .
S2 S 0.0000 0.76020(14) 0.04131(18) 0.0495(9) Uani 1 2 d S T P . .
N2 N 0.0000 0.8437(5) -0.0294(5) 0.054(3) Uani 1 2 d S T P . .
C18 C 0.0000 0.8680(5) 0.0641(7) 0.047(3) Uani 1 2 d S T P . .
C19 C 0.0645(8) 0.8467(4) 0.1187(5) 0.047(2) Uani 0.5 1 d . . P . .
B19 B 0.0645(8) 0.8467(4) 0.1187(5) 0.047(2) Uani 0.5 1 d . . P . .
B9 B 0.1102(9) 0.9015(5) 0.0784(6) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.1763 0.9097 0.0521 0.058 Uiso 1 1 calc R U . . .
B10 B 0.0000 0.9363(7) 0.0524(9) 0.055(5) Uani 1 2 d S T P . .
H10 H 0.0000 0.9562 0.0130 0.066 Uiso 1 2 calc R U P . .
B11 B 0.0000 0.8713(9) 0.1733(8) 0.066(5) Uani 1 2 d S T P . .
H11 H 0.0000 0.8655 0.2169 0.079 Uiso 1 2 calc R U P . .
B12 B 0.1132(12) 0.9058(5) 0.1491(7) 0.063(4) Uani 1 1 d . . . . .
H12 H 0.1808 0.9178 0.1728 0.076 Uiso 1 1 calc R U . . .
B13 B 0.0694(12) 0.9618(5) 0.1089(8) 0.065(4) Uani 1 1 d . . . . .
H13 H 0.1140 0.9995 0.1063 0.078 Uiso 1 1 calc R U . . .
B14 B 0.0000 0.9424(8) 0.1680(9) 0.072(6) Uani 1 2 d S T P . .
H14 H 0.0000 0.9680 0.2040 0.086 Uiso 1 2 calc R U P . .
C20 C 0.0000 0.8281(5) 0.0198(6) 0.043(3) Uani 1 2 d S T P . .
C21 C 0.0000 0.8059(5) -0.0719(7) 0.051(4) Uani 1 2 d S T P . .
C22 C 0.0897(11) 0.7898(5) -0.0942(7) 0.071(4) Uani 1 1 d . . . . .
H22 H 0.1521 0.8018 -0.0803 0.085 Uiso 1 1 calc R U . . .
C23 C 0.0883(16) 0.7547(7) -0.1386(8) 0.104(7) Uani 1 1 d . . . . .
H23 H 0.1504 0.7436 -0.1536 0.125 Uiso 1 1 calc R U . . .
C24 C 0.0000 0.7369(8) -0.1595(10) 0.095(7) Uani 1 2 d S T P . .
H24 H 0.0000 0.7128 -0.1881 0.114 Uiso 1 2 calc R U P . .
C25 C 0.2374(12) 0.7498(9) 0.1698(8) 0.070(4) Uani 1 1 d . . . . .
C26 C 0.1925(9) 0.7006(5) 0.1590(5) 0.059(3) Uani 1 1 d . . . . .
C27 C 0.2015(11) 0.6901(5) 0.1041(5) 0.063(3) Uani 1 1 d . . . . .
C28 C 0.2521(9) 0.7348(6) 0.0815(9) 0.067(6) Uani 1 1 d . . . . .
C29 C 0.2774(11) 0.7723(5) 0.1236(9) 0.074(5) Uani 1 1 d . . . . .
C30 C 0.2431(18) 0.7763(10) 0.2277(9) 0.141(10) Uani 1 1 d . U . . .
H30A H 0.2396 0.7484 0.2543 0.212 Uiso 1 1 calc R U . . .
H30B H 0.1863 0.8007 0.2323 0.212 Uiso 1 1 calc R U . . .
H30C H 0.3067 0.7957 0.2314 0.212 Uiso 1 1 calc R U . . .
C31 C 0.1461(14) 0.6610(6) 0.2003(6) 0.095(5) Uani 1 1 d . . . . .
H31A H 0.1993 0.6488 0.2241 0.142 Uiso 1 1 calc R U . . .
H31B H 0.1169 0.6305 0.1819 0.142 Uiso 1 1 calc R U . . .
H31C H 0.0933 0.6790 0.2205 0.142 Uiso 1 1 calc R U . . .
C32 C 0.1721(14) 0.6398(6) 0.0766(7) 0.101(5) Uani 1 1 d . . . . .
H32A H 0.1401 0.6484 0.0430 0.151 Uiso 1 1 calc R U . . .
H32B H 0.1246 0.6199 0.0985 0.151 Uiso 1 1 calc R U . . .
H32C H 0.2326 0.6183 0.0703 0.151 Uiso 1 1 calc R U . . .
C33 C 0.2804(16) 0.7365(8) 0.0200(7) 0.107(6) Uani 1 1 d . U . . .
H33A H 0.3424 0.7162 0.0140 0.161 Uiso 1 1 calc R U . . .
H33B H 0.2909 0.7733 0.0092 0.161 Uiso 1 1 calc R U . . .
H33C H 0.2251 0.7210 -0.0004 0.161 Uiso 1 1 calc R U . . .
C34 C 0.3435(10) 0.8216(6) 0.1186(12) 0.134(8) Uani 1 1 d . U . . .
H34A H 0.3268 0.8465 0.1468 0.201 Uiso 1 1 calc R U . . .
H34B H 0.3313 0.8385 0.0846 0.201 Uiso 1 1 calc R U . . .
H34C H 0.4148 0.8115 0.1213 0.201 Uiso 1 1 calc R U . . .


_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
Rh1 C2 2.071(9) . ?
Rh1 C8 2.179(13) . ?
Rh1 C12 2.198(15) . ?
Rh1 C11 2.222(19) . ?
Rh1 C9 2.226(11) . ?
Rh1 C10 2.227(13) . ?
Rh1 S1 2.318(4) . ?
Rh1 Rh1 2.8592(16) 4_655 ?
S1 C3 1.817(15) . ?
S1 Rh1 2.317(4) 4_655 ?
N1 C3 1.224(19) . ?
N1 C4 1.444(19) . ?
C1 C3 1.508(19) . ?
C1 B4 1.68(2) . ?
C1 B3 1.682(13) 4_655 ?
C1 B3 1.682(13) . ?
C1 C2 1.716(16) . ?
C1 C2 1.716(16) 4_655 ?
C1 B2 1.716(16) 4_655 ?
C2 B5 1.750(18) . ?
C2 B3 1.751(15) . ?
C2 B6 1.758(14) . ?
C2 B2 1.77(2) 4_655 ?
C2 C2 1.77(2) 4_655 ?
B3 B6 1.775(17) . ?
B3 B7 1.786(17) . ?
B3 B4 1.794(15) . ?
B4 B7 1.68(2) 4_655 ?
B4 B7 1.68(2) . ?
B4 B3 1.794(15) 4_655 ?
B5 B2 1.750(18) 4_655 ?
B5 C2 1.750(18) 4_655 ?
B5 B6 1.776(15) . ?
B5 B6 1.776(15) 4_655 ?
B5 B8 1.81(2) . ?
B6 B8 1.805(16) . ?
B6 B7 1.806(19) . ?
B7 B7 1.70(3) 4_655 ?
B7 B8 1.76(3) . ?
B8 B7 1.76(3) 4_655 ?
B8 B6 1.805(16) 4_655 ?
C4 C5 1.391(14) 4_655 ?
C4 C5 1.391(13) . ?
C5 C6 1.37(2) . ?
C6 C7 1.385(15) . ?
C7 C6 1.385(15) 4_655 ?
C8 C12 1.38(2) . ?
C8 C9 1.41(2) . ?
C8 C13 1.53(2) . ?
C9 C10 1.40(2) . ?
C9 C14 1.529(19) . ?
C10 C11 1.51(2) . ?
C10 C15 1.517(19) . ?
C11 C16 1.39(3) . ?
C11 C12 1.49(3) . ?
C12 C17 1.497(17) . ?
Rh2 C19 2.101(10) . ?
Rh2 C28 2.165(13) . ?
Rh2 C25 2.187(16) . ?
Rh2 C29 2.197(15) . ?
Rh2 C26 2.220(10) . ?
Rh2 C27 2.225(12) . ?
Rh2 S2 2.326(4) . ?
Rh2 Rh2 2.8386(16) 4 ?
S2 C20 1.765(13) . ?
S2 Rh2 2.326(4) 4 ?
N2 C20 1.288(18) . ?
N2 C21 1.414(19) . ?
C18 C20 1.483(19) . ?
C18 B19 1.683(18) 4 ?
C18 C19 1.683(18) 4 ?
C18 C19 1.683(18) . ?
C18 B9 1.689(13) . ?
C18 B9 1.689(13) 4 ?
C18 B10 1.71(2) . ?
C19 B19 1.67(2) 4 ?
C19 C19 1.67(2) 4 ?
C19 B11 1.712(19) . ?
C19 B12 1.764(16) . ?
C19 B9 1.788(17) . ?
B9 B13 1.758(18) . ?
B9 B12 1.769(19) . ?
B9 B10 1.791(16) . ?
B10 B13 1.79(3) 4 ?
B10 B13 1.79(3) . ?
B10 B9 1.791(16) 4 ?
B11 B19 1.712(19) 4 ?
B11 C19 1.712(19) 4 ?
B11 B14 1.76(3) . ?
B11 B12 1.802(19) . ?
B11 B12 1.802(19) 4 ?
B12 B14 1.789(19) . ?
B12 B13 1.80(2) . ?
B13 B14 1.79(3) . ?
B13 B13 1.80(3) 4 ?
B14 B12 1.789(19) 4 ?
B14 B13 1.79(3) 4 ?
C21 C22 1.350(16) 4 ?
C21 C22 1.350(16) . ?
C22 C23 1.41(2) . ?
C23 C24 1.33(2) . ?
C24 C23 1.33(2) 4 ?
C25 C26 1.38(2) . ?
C25 C29 1.38(3) . ?
C25 C30 1.59(3) . ?
C26 C27 1.400(17) . ?
C26 C31 1.546(17) . ?
C27 C28 1.404(18) . ?
C27 C32 1.474(18) . ?
C28 C29 1.44(3) . ?
C28 C33 1.58(3) . ?
C29 C34 1.496(18) . ?

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 Rh1 C8 126.1(5) . . ?
C2 Rh1 C12 100.4(4) . . ?
C8 Rh1 C12 36.7(6) . . ?
C2 Rh1 C11 104.6(6) . . ?
C8 Rh1 C11 64.8(8) . . ?
C12 Rh1 C11 39.5(7) . . ?
C2 Rh1 C9 162.5(5) . . ?
C8 Rh1 C9 37.5(5) . . ?
C12 Rh1 C9 62.5(4) . . ?
C11 Rh1 C9 65.2(7) . . ?
C2 Rh1 C10 141.2(5) . . ?
C8 Rh1 C10 61.9(6) . . ?
C12 Rh1 C10 63.1(5) . . ?
C11 Rh1 C10 39.8(6) . . ?
C9 Rh1 C10 36.5(6) . . ?
C2 Rh1 S1 85.9(3) . . ?
C8 Rh1 S1 102.4(6) . . ?
C12 Rh1 S1 131.3(5) . . ?
C11 Rh1 S1 166.6(5) . . ?
C9 Rh1 S1 102.5(4) . . ?
C10 Rh1 S1 132.1(4) . . ?
C2 Rh1 Rh1 74.7(3) . 4_655 ?
C8 Rh1 Rh1 148.8(5) . 4_655 ?
C12 Rh1 Rh1 174.4(4) . 4_655 ?
C11 Rh1 Rh1 138.4(5) . 4_655 ?
C9 Rh1 Rh1 122.5(4) . 4_655 ?
C10 Rh1 Rh1 119.0(3) . 4_655 ?
S1 Rh1 Rh1 51.91(7) . 4_655 ?
C3 S1 Rh1 101.9(4) . 4_655 ?
C3 S1 Rh1 101.9(4) . . ?
Rh1 S1 Rh1 76.18(14) 4_655 . ?
C3 N1 C4 122.7(13) . . ?
C3 C1 B4 123.5(13) . . ?
C3 C1 B3 117.6(6) . 4_655 ?
B4 C1 B3 64.5(6) . 4_655 ?
C3 C1 B3 117.6(6) . . ?
B4 C1 B3 64.5(6) . . ?
B3 C1 B3 118.9(11) 4_655 . ?
C3 C1 C2 113.5(9) . . ?
B4 C1 C2 114.4(10) . . ?
B3 C1 C2 114.8(9) 4_655 . ?
B3 C1 C2 62.0(6) . . ?
C3 C1 C2 113.5(9) . 4_655 ?
B4 C1 C2 114.4(10) . 4_655 ?
B3 C1 C2 62.0(6) 4_655 4_655 ?
B3 C1 C2 114.8(9) . 4_655 ?
C2 C1 C2 62.1(8) . 4_655 ?
C3 C1 B2 113.5(9) . 4_655 ?
B4 C1 B2 114.4(10) . 4_655 ?
B3 C1 B2 62.0(6) 4_655 4_655 ?
B3 C1 B2 114.8(9) . 4_655 ?
C2 C1 B2 62.1 . 4_655 ?
C2 C1 B2 0.0(5) 4_655 4_655 ?
C1 C2 B5 104.1(7) . . ?
C1 C2 B3 58.0(6) . . ?
B5 C2 B3 109.4(8) . . ?
C1 C2 B6 104.2(7) . . ?
B5 C2 B6 60.8(7) . . ?
B3 C2 B6 60.8(6) . . ?
C1 C2 B2 59.0(4) . 4_655 ?
B5 C2 B2 59.7(4) . 4_655 ?
B3 C2 B2 108.8(5) . 4_655 ?
B6 C2 B2 108.7(5) . 4_655 ?
C1 C2 C2 59.0(4) . 4_655 ?
B5 C2 C2 59.7(4) . 4_655 ?
B3 C2 C2 108.8(5) . 4_655 ?
B6 C2 C2 108.7(5) . 4_655 ?
B2 C2 C2 0.0 4_655 4_655 ?
C1 C2 Rh1 114.4(7) . . ?
B5 C2 Rh1 121.1(8) . . ?
B3 C2 Rh1 128.4(7) . . ?
B6 C2 Rh1 137.9(7) . . ?
B2 C2 Rh1 105.3(3) 4_655 . ?
C2 C2 Rh1 105.3(3) 4_655 . ?
C1 B3 C2 59.9(7) . . ?
C1 B3 B6 104.8(9) . . ?
C2 B3 B6 59.8(7) . . ?
C1 B3 B7 101.1(8) . . ?
C2 B3 B7 107.2(9) . . ?
B6 B3 B7 61.0(8) . . ?
C1 B3 B4 57.7(7) . . ?
C2 B3 B4 107.3(8) . . ?
B6 B3 B4 105.8(11) . . ?
B7 B3 B4 55.9(9) . . ?
B7 B4 B7 61.1(14) 4_655 . ?
B7 B4 C1 105.8(12) 4_655 . ?
B7 B4 C1 105.8(12) . . ?
B7 B4 B3 110.4(14) 4_655 . ?
B7 B4 B3 61.8(7) . . ?
C1 B4 B3 57.8(6) . . ?
B7 B4 B3 61.8(7) 4_655 4_655 ?
B7 B4 B3 110.4(14) . 4_655 ?
C1 B4 B3 57.8(6) . 4_655 ?
B3 B4 B3 107.7(11) . 4_655 ?
B2 B5 C2 0.0 4_655 4_655 ?
B2 B5 C2 60.7 4_655 . ?
C2 B5 C2 60.7(9) 4_655 . ?
B2 B5 B6 108.7(10) 4_655 . ?
C2 B5 B6 108.7(10) 4_655 . ?
C2 B5 B6 59.8(6) . . ?
B2 B5 B6 59.8(6) 4_655 4_655 ?
C2 B5 B6 59.8(6) 4_655 4_655 ?
C2 B5 B6 108.7(10) . 4_655 ?
B6 B5 B6 109.4(11) . 4_655 ?
B2 B5 B8 107.7(10) 4_655 . ?
C2 B5 B8 107.7(10) 4_655 . ?
C2 B5 B8 107.7(11) . . ?
B6 B5 B8 60.3(6) . . ?
B6 B5 B8 60.3(6) 4_655 . ?
C2 B6 B3 59.4(7) . . ?
C2 B6 B5 59.4(7) . . ?
B3 B6 B5 107.1(9) . . ?
C2 B6 B8 107.8(8) . . ?
B3 B6 B8 107.3(10) . . ?
B5 B6 B8 60.9(8) . . ?
C2 B6 B7 106.0(8) . . ?
B3 B6 B7 59.8(7) . . ?
B5 B6 B7 106.0(9) . . ?
B8 B6 B7 58.2(9) . . ?
B4 B7 B7 59.5(7) . 4_655 ?
B4 B7 B8 109.4(10) . . ?
B7 B7 B8 61.0(6) 4_655 . ?
B4 B7 B3 62.3(7) . . ?
B7 B7 B3 109.5(6) 4_655 . ?
B8 B7 B3 109.1(10) . . ?
B4 B7 B6 109.5(9) . . ?
B7 B7 B6 109.3(6) 4_655 . ?
B8 B7 B6 60.9(8) . . ?
B3 B7 B6 59.2(6) . . ?
B7 B8 B7 58.1(12) . 4_655 ?
B7 B8 B6 61.0(7) . . ?
B7 B8 B6 107.1(12) 4_655 . ?
B7 B8 B6 107.1(12) . 4_655 ?
B7 B8 B6 61.0(8) 4_655 4_655 ?
B6 B8 B6 106.8(11) . 4_655 ?
B7 B8 B5 106.5(11) . . ?
B7 B8 B5 106.5(11) 4_655 . ?
B6 B8 B5 58.8(6) . . ?
B6 B8 B5 58.8(6) 4_655 . ?
N1 C3 C1 122.0(13) . . ?
N1 C3 S1 127.4(12) . . ?
C1 C3 S1 110.7(11) . . ?
C5 C4 C5 121.0(15) 4_655 . ?
C5 C4 N1 119.4(8) 4_655 . ?
C5 C4 N1 119.4(8) . . ?
C6 C5 C4 119.6(13) . . ?
C5 C6 C7 118.6(13) . . ?
C6 C7 C6 122.4(17) 4_655 . ?
C12 C8 C9 110.5(17) . . ?
C12 C8 C13 123.2(16) . . ?
C9 C8 C13 126.2(16) . . ?
C12 C8 Rh1 72.4(9) . . ?
C9 C8 Rh1 73.1(7) . . ?
C13 C8 Rh1 123.7(13) . . ?
C10 C9 C8 107.4(13) . . ?
C10 C9 C14 128.3(13) . . ?
C8 C9 C14 124.3(16) . . ?
C10 C9 Rh1 71.8(7) . . ?
C8 C9 Rh1 69.5(7) . . ?
C14 C9 Rh1 125.2(11) . . ?
C9 C10 C11 110.9(13) . . ?
C9 C10 C15 127.8(14) . . ?
C11 C10 C15 121.2(16) . . ?
C9 C10 Rh1 71.7(7) . . ?
C11 C10 Rh1 70.0(8) . . ?
C15 C10 Rh1 127.9(11) . . ?
C16 C11 C12 131.3(19) . . ?
C16 C11 C10 127(2) . . ?
C12 C11 C10 100.7(16) . . ?
C16 C11 Rh1 130.4(12) . . ?
C12 C11 Rh1 69.4(10) . . ?
C10 C11 Rh1 70.3(9) . . ?
C8 C12 C11 110.4(15) . . ?
C8 C12 C17 130.2(19) . . ?
C11 C12 C17 119.4(17) . . ?
C8 C12 Rh1 70.9(9) . . ?
C11 C12 Rh1 71.1(9) . . ?
C17 C12 Rh1 126.9(8) . . ?
C19 Rh2 C28 126.0(5) . . ?
C19 Rh2 C25 110.5(6) . . ?
C28 Rh2 C25 62.1(8) . . ?
C19 Rh2 C29 101.2(4) . . ?
C28 Rh2 C29 38.6(7) . . ?
C25 Rh2 C29 36.8(7) . . ?
C19 Rh2 C26 143.5(5) . . ?
C28 Rh2 C26 61.7(6) . . ?
C25 Rh2 C26 36.4(6) . . ?
C29 Rh2 C26 61.8(5) . . ?
C19 Rh2 C27 162.9(5) . . ?
C28 Rh2 C27 37.3(5) . . ?
C25 Rh2 C27 61.5(6) . . ?
C29 Rh2 C27 63.0(5) . . ?
C26 Rh2 C27 36.7(5) . . ?
C19 Rh2 S2 85.2(3) . . ?
C28 Rh2 S2 101.4(6) . . ?
C25 Rh2 S2 161.7(5) . . ?
C29 Rh2 S2 133.4(6) . . ?
C26 Rh2 S2 130.5(3) . . ?
C27 Rh2 S2 100.8(4) . . ?
C19 Rh2 Rh2 73.9(3) . 4 ?
C28 Rh2 Rh2 148.7(6) . 4 ?
C25 Rh2 Rh2 139.4(6) . 4 ?
C29 Rh2 Rh2 172.7(5) . 4 ?
C26 Rh2 Rh2 119.1(3) . 4 ?
C27 Rh2 Rh2 122.5(4) . 4 ?
S2 Rh2 Rh2 52.41(7) . 4 ?
C20 S2 Rh2 101.0(4) . . ?
C20 S2 Rh2 101.0(4) . 4 ?
Rh2 S2 Rh2 75.19(14) . 4 ?
C20 N2 C21 121.3(12) . . ?
C20 C18 B19 113.4(9) . 4 ?
C20 C18 C19 113.4(9) . 4 ?
B19 C18 C19 0.0 4 4 ?
C20 C18 C19 113.4(9) . . ?
B19 C18 C19 59.6 4 . ?
C19 C18 C19 59.6(9) 4 . ?
C20 C18 B9 118.9(7) . . ?
B19 C18 B9 113.7(11) 4 . ?
C19 C18 B9 113.7(11) 4 . ?
C19 C18 B9 64.0(7) . . ?
C20 C18 B9 118.9(7) . 4 ?
B19 C18 B9 64.0(7) 4 4 ?
C19 C18 B9 64.0(7) 4 4 ?
C19 C18 B9 113.7(11) . 4 ?
B9 C18 B9 115.5(11) . 4 ?
C20 C18 B10 121.8(14) . . ?
B19 C18 B10 116.5(10) 4 . ?
C19 C18 B10 116.5(10) 4 . ?
C19 C18 B10 116.5(10) . . ?
B9 C18 B10 63.5(6) . . ?
B9 C18 B10 63.5(6) 4 . ?
B19 C19 C19 0.0 4 4 ?
B19 C19 C18 60.2(5) 4 . ?
C19 C19 C18 60.2(5) 4 . ?
B19 C19 B11 60.8(5) 4 . ?
C19 C19 B11 60.8(5) 4 . ?
C18 C19 B11 106.9(8) . . ?
B19 C19 B12 111.0(6) 4 . ?
C19 C19 B12 111.0(6) 4 . ?
C18 C19 B12 105.5(9) . . ?
B11 C19 B12 62.4(8) . . ?
B19 C19 B9 109.4(5) 4 . ?
C19 C19 B9 109.4(5) 4 . ?
C18 C19 B9 58.2(6) . . ?
B11 C19 B9 109.9(10) . . ?
B12 C19 B9 59.7(7) . . ?
B19 C19 Rh2 106.1(3) 4 . ?
C19 C19 Rh2 106.1(3) 4 . ?
C18 C19 Rh2 113.7(7) . . ?
B11 C19 Rh2 120.8(10) . . ?
B12 C19 Rh2 135.6(8) . . ?
B9 C19 Rh2 127.6(7) . . ?
C18 B9 B13 104.7(9) . . ?
C18 B9 B12 105.1(10) . . ?
B13 B9 B12 61.5(9) . . ?
C18 B9 C19 57.8(7) . . ?
B13 B9 C19 107.5(10) . . ?
B12 B9 C19 59.5(7) . . ?
C18 B9 B10 58.9(7) . . ?
B13 B9 B10 60.6(10) . . ?
B12 B9 B10 110.6(12) . . ?
C19 B9 B10 107.7(8) . . ?
C18 B10 B13 102.3(11) . 4 ?
C18 B10 B13 102.3(11) . . ?
B13 B10 B13 60.4(13) 4 . ?
C18 B10 B9 57.6(6) . . ?
B13 B10 B9 106.5(13) 4 . ?
B13 B10 B9 58.8(7) . . ?
C18 B10 B9 57.6(6) . 4 ?
B13 B10 B9 58.8(7) 4 4 ?
B13 B10 B9 106.5(13) . 4 ?
B9 B10 B9 105.8(12) . 4 ?
C19 B11 B19 58.5 . 4 ?
C19 B11 C19 58.5(9) . 4 ?
B19 B11 C19 0.0 4 4 ?
C19 B11 B14 107.2(13) . . ?
B19 B11 B14 107.2(13) 4 . ?
C19 B11 B14 107.2(13) 4 . ?
C19 B11 B12 60.2(7) . . ?
B19 B11 B12 107.4(12) 4 . ?
C19 B11 B12 107.4(12) 4 . ?
B14 B11 B12 60.2(8) . . ?
C19 B11 B12 107.4(12) . 4 ?
B19 B11 B12 60.2(7) 4 4 ?
C19 B11 B12 60.2(7) 4 4 ?
B14 B11 B12 60.2(8) . 4 ?
B12 B11 B12 109.1(16) . 4 ?
C19 B12 B9 60.8(8) . . ?
C19 B12 B14 103.9(10) . . ?
B9 B12 B14 106.0(12) . . ?
C19 B12 B11 57.4(8) . . ?
B9 B12 B11 106.7(11) . . ?
B14 B12 B11 58.8(9) . . ?
C19 B12 B13 106.5(11) . . ?
B9 B12 B13 58.9(9) . . ?
B14 B12 B13 59.9(10) . . ?
B11 B12 B13 107.0(12) . . ?
B9 B13 B10 60.6(8) . . ?
B9 B13 B14 106.3(11) . . ?
B10 B13 B14 107.6(10) . . ?
B9 B13 B13 107.5(6) . 4 ?
B10 B13 B13 59.8(6) . 4 ?
B14 B13 B13 59.9(6) . 4 ?
B9 B13 B12 59.6(7) . . ?
B10 B13 B12 109.1(9) . . ?
B14 B13 B12 59.6(9) . . ?
B13 B13 B12 108.4(7) 4 . ?
B11 B14 B12 60.9(7) . 4 ?
B11 B14 B12 60.9(7) . . ?
B12 B14 B12 110.3(13) 4 . ?
B11 B14 B13 109.1(12) . 4 ?
B12 B14 B13 60.4(8) 4 4 ?
B12 B14 B13 109.3(13) . 4 ?
B11 B14 B13 109.1(12) . . ?
B12 B14 B13 109.3(13) 4 . ?
B12 B14 B13 60.4(8) . . ?
B13 B14 B13 60.2(13) 4 . ?
N2 C20 C18 121.0(12) . . ?
N2 C20 S2 125.1(11) . . ?
C18 C20 S2 113.9(10) . . ?
C22 C21 C22 119.1(18) 4 . ?
C22 C21 N2 120.3(9) 4 . ?
C22 C21 N2 120.3(9) . . ?
C21 C22 C23 119.7(15) . . ?
C24 C23 C22 121.5(18) . . ?
C23 C24 C23 118(2) . 4 ?
C26 C25 C29 110.6(16) . . ?
C26 C25 C30 124.2(19) . . ?
C29 C25 C30 125.3(19) . . ?
C26 C25 Rh2 73.1(8) . . ?
C29 C25 Rh2 72.0(10) . . ?
C30 C25 Rh2 122.3(12) . . ?
C25 C26 C27 108.7(13) . . ?
C25 C26 C31 126.5(14) . . ?
C27 C26 C31 124.6(12) . . ?
C25 C26 Rh2 70.5(9) . . ?
C27 C26 Rh2 71.8(7) . . ?
C31 C26 Rh2 126.8(9) . . ?
C26 C27 C28 106.7(14) . . ?
C26 C27 C32 126.4(12) . . ?
C28 C27 C32 126.7(14) . . ?
C26 C27 Rh2 71.5(7) . . ?
C28 C27 Rh2 69.1(7) . . ?
C32 C27 Rh2 128.6(11) . . ?
C27 C28 C29 108.7(17) . . ?
C27 C28 C33 121.4(18) . . ?
C29 C28 C33 129.8(15) . . ?
C27 C28 Rh2 73.7(7) . . ?
C29 C28 Rh2 71.9(9) . . ?
C33 C28 Rh2 124.4(11) . . ?
C25 C29 C28 105.3(15) . . ?
C25 C29 C34 128(2) . . ?
C28 C29 C34 127(2) . . ?
C25 C29 Rh2 71.2(9) . . ?
C28 C29 Rh2 69.5(8) . . ?
C34 C29 Rh2 128.7(10) . . ?

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
C3 C1 C2 B5 145.8(8) . . . . ?
B4 C1 C2 B5 -65.2(9) . . . . ?
B3 C1 C2 B5 6.6(10) 4_655 . . . ?
B3 C1 C2 B5 -104.3(8) . . . . ?
C2 C1 C2 B5 40.6(7) 4_655 . . . ?
B2 C1 C2 B5 40.6(7) 4_655 . . . ?
C3 C1 C2 B3 -109.9(8) . . . . ?
B4 C1 C2 B3 39.1(8) . . . . ?
B3 C1 C2 B3 110.9(12) 4_655 . . . ?
C2 C1 C2 B3 144.9(7) 4_655 . . . ?
B2 C1 C2 B3 144.9(7) 4_655 . . . ?
C3 C1 C2 B6 -151.3(7) . . . . ?
B4 C1 C2 B6 -2.3(10) . . . . ?
B3 C1 C2 B6 69.6(10) 4_655 . . . ?
B3 C1 C2 B6 -41.3(8) . . . . ?
C2 C1 C2 B6 103.6(6) 4_655 . . . ?
B2 C1 C2 B6 103.6(6) 4_655 . . . ?
C3 C1 C2 B2 105.2(7) . . . 4_655 ?
B4 C1 C2 B2 -105.8(8) . . . 4_655 ?
B3 C1 C2 B2 -34.0(6) 4_655 . . 4_655 ?
B3 C1 C2 B2 -144.9(7) . . . 4_655 ?
C2 C1 C2 B2 0.000(3) 4_655 . . 4_655 ?
C3 C1 C2 C2 105.2(7) . . . 4_655 ?
B4 C1 C2 C2 -105.8(8) . . . 4_655 ?
B3 C1 C2 C2 -34.0(6) 4_655 . . 4_655 ?
B3 C1 C2 C2 -144.9(7) . . . 4_655 ?
B2 C1 C2 C2 0.000(3) 4_655 . . 4_655 ?
C3 C1 C2 Rh1 11.4(9) . . . . ?
B4 C1 C2 Rh1 160.4(7) . . . . ?
B3 C1 C2 Rh1 -127.7(8) 4_655 . . . ?
B3 C1 C2 Rh1 121.4(8) . . . . ?
C2 C1 C2 Rh1 -93.7(6) 4_655 . . . ?
B2 C1 C2 Rh1 -93.7(6) 4_655 . . . ?
C3 C1 B3 C2 103.4(11) . . . . ?
B4 C1 B3 C2 -140.5(11) . . . . ?
B3 C1 B3 C2 -104.4(12) 4_655 . . . ?
C2 C1 B3 C2 -34.0(7) 4_655 . . . ?
B2 C1 B3 C2 -34.0(7) 4_655 . . . ?
C3 C1 B3 B6 144.4(11) . . . . ?
B4 C1 B3 B6 -99.5(11) . . . . ?
B3 C1 B3 B6 -63.4(14) 4_655 . . . ?
C2 C1 B3 B6 41.0(7) . . . . ?
C2 C1 B3 B6 7.0(11) 4_655 . . . ?
B2 C1 B3 B6 7.0(11) 4_655 . . . ?
C3 C1 B3 B7 -153.0(11) . . . . ?
B4 C1 B3 B7 -36.9(11) . . . . ?
B3 C1 B3 B7 -0.8(16) 4_655 . . . ?
C2 C1 B3 B7 103.6(9) . . . . ?
C2 C1 B3 B7 69.6(11) 4_655 . . . ?
B2 C1 B3 B7 69.6(11) 4_655 . . . ?
C3 C1 B3 B4 -116.1(15) . . . . ?
B3 C1 B3 B4 36.1(14) 4_655 . . . ?
C2 C1 B3 B4 140.5(11) . . . . ?
C2 C1 B3 B4 106.5(12) 4_655 . . . ?
B2 C1 B3 B4 106.5(12) 4_655 . . . ?
B5 C2 B3 C1 94.9(8) . . . . ?
B6 C2 B3 C1 132.8(9) . . . . ?
B2 C2 B3 C1 31.4(6) 4_655 . . . ?
C2 C2 B3 C1 31.4(6) 4_655 . . . ?
Rh1 C2 B3 C1 -97.3(10) . . . . ?
C1 C2 B3 B6 -132.8(9) . . . . ?
B5 C2 B3 B6 -38.0(8) . . . . ?
B2 C2 B3 B6 -101.5(6) 4_655 . . . ?
C2 C2 B3 B6 -101.5(6) 4_655 . . . ?
Rh1 C2 B3 B6 129.9(9) . . . . ?
C1 C2 B3 B7 -93.0(9) . . . . ?
B5 C2 B3 B7 1.8(11) . . . . ?
B6 C2 B3 B7 39.8(8) . . . . ?
B2 C2 B3 B7 -61.7(8) 4_655 . . . ?
C2 C2 B3 B7 -61.7(8) 4_655 . . . ?
Rh1 C2 B3 B7 169.7(8) . . . . ?
C1 C2 B3 B4 -34.3(10) . . . . ?
B5 C2 B3 B4 60.6(12) . . . . ?
B6 C2 B3 B4 98.6(11) . . . . ?
B2 C2 B3 B4 -2.9(10) 4_655 . . . ?
C2 C2 B3 B4 -2.9(10) 4_655 . . . ?
Rh1 C2 B3 B4 -131.5(10) . . . . ?
C3 C1 B4 B7 -148.1(8) . . . 4_655 ?
B3 C1 B4 B7 -40.7(9) 4_655 . . 4_655 ?
B3 C1 B4 B7 104.4(12) . . . 4_655 ?
C2 C1 B4 B7 66.4(9) . . . 4_655 ?
C2 C1 B4 B7 -2.6(11) 4_655 . . 4_655 ?
B2 C1 B4 B7 -2.6(11) 4_655 . . 4_655 ?
C3 C1 B4 B7 148.1(8) . . . . ?
B3 C1 B4 B7 -104.4(12) 4_655 . . . ?
B3 C1 B4 B7 40.7(9) . . . . ?
C2 C1 B4 B7 2.6(12) . . . . ?
C2 C1 B4 B7 -66.4(9) 4_655 . . . ?
B2 C1 B4 B7 -66.4(9) 4_655 . . . ?
C3 C1 B4 B3 107.4(7) . . . . ?
B3 C1 B4 B3 -145.1(13) 4_655 . . . ?
C2 C1 B4 B3 -38.1(9) . . . . ?
C2 C1 B4 B3 -107.0(9) 4_655 . . . ?
B2 C1 B4 B3 -107.0(9) 4_655 . . . ?
C3 C1 B4 B3 -107.4(7) . . . 4_655 ?
B3 C1 B4 B3 145.1(13) . . . 4_655 ?
C2 C1 B4 B3 107.0(9) . . . 4_655 ?
C2 C1 B4 B3 38.1(9) 4_655 . . 4_655 ?
B2 C1 B4 B3 38.1(9) 4_655 . . 4_655 ?
C1 B3 B4 B7 -96.3(11) . . . 4_655 ?
C2 B3 B4 B7 -61.1(12) . . . 4_655 ?
B6 B3 B4 B7 1.5(12) . . . 4_655 ?
B7 B3 B4 B7 38.3(10) . . . 4_655 ?
C1 B3 B4 B7 -134.6(12) . . . . ?
C2 B3 B4 B7 -99.4(10) . . . . ?
B6 B3 B4 B7 -36.8(9) . . . . ?
C2 B3 B4 C1 35.2(10) . . . . ?
B6 B3 B4 C1 97.8(10) . . . . ?
B7 B3 B4 C1 134.6(12) . . . . ?
C1 B3 B4 B3 -30.5(11) . . . 4_655 ?
C2 B3 B4 B3 4.7(17) . . . 4_655 ?
B6 B3 B4 B3 67.3(14) . . . 4_655 ?
B7 B3 B4 B3 104.1(15) . . . 4_655 ?
C1 C2 B5 B2 -40.3(7) . . . 4_655 ?
B3 C2 B5 B2 -100.9(7) . . . 4_655 ?
B6 C2 B5 B2 -138.9(7) . . . 4_655 ?
C2 C2 B5 B2 0.000(2) 4_655 . . 4_655 ?
Rh1 C2 B5 B2 90.1(7) . . . 4_655 ?
C1 C2 B5 C2 -40.3(7) . . . 4_655 ?
B3 C2 B5 C2 -100.9(7) . . . 4_655 ?
B6 C2 B5 C2 -138.9(7) . . . 4_655 ?
B2 C2 B5 C2 0.000(2) 4_655 . . 4_655 ?
Rh1 C2 B5 C2 90.1(7) . . . 4_655 ?
C1 C2 B5 B6 98.6(7) . . . . ?
B3 C2 B5 B6 37.9(8) . . . . ?
B2 C2 B5 B6 138.9(7) 4_655 . . . ?
C2 C2 B5 B6 138.9(7) 4_655 . . . ?
Rh1 C2 B5 B6 -131.0(9) . . . . ?
C1 C2 B5 B6 -3.4(10) . . . 4_655 ?
B3 C2 B5 B6 -64.0(10) . . . 4_655 ?
B6 C2 B5 B6 -102.0(11) . . . 4_655 ?
B2 C2 B5 B6 36.9(5) 4_655 . . 4_655 ?
C2 C2 B5 B6 36.9(5) 4_655 . . 4_655 ?
Rh1 C2 B5 B6 127.0(8) . . . 4_655 ?
C1 C2 B5 B8 60.5(8) . . . . ?
B3 C2 B5 B8 -0.1(10) . . . . ?
B6 C2 B5 B8 -38.1(7) . . . . ?
B2 C2 B5 B8 100.8(8) 4_655 . . . ?
C2 C2 B5 B8 100.8(8) 4_655 . . . ?
Rh1 C2 B5 B8 -169.1(6) . . . . ?
C1 C2 B6 B3 39.9(7) . . . . ?
B5 C2 B6 B3 138.4(9) . . . . ?
B2 C2 B6 B3 101.5(6) 4_655 . . . ?
C2 C2 B6 B3 101.5(6) 4_655 . . . ?
Rh1 C2 B6 B3 -116.2(11) . . . . ?
C1 C2 B6 B5 -98.4(8) . . . . ?
B3 C2 B6 B5 -138.4(9) . . . . ?
B2 C2 B6 B5 -36.8(6) 4_655 . . . ?
C2 C2 B6 B5 -36.8(6) 4_655 . . . ?
Rh1 C2 B6 B5 105.4(13) . . . . ?
C1 C2 B6 B8 -60.1(11) . . . . ?
B5 C2 B6 B8 38.3(11) . . . . ?
B3 C2 B6 B8 -100.0(11) . . . . ?
B2 C2 B6 B8 1.5(11) 4_655 . . . ?
C2 C2 B6 B8 1.5(11) 4_655 . . . ?
Rh1 C2 B6 B8 143.7(11) . . . . ?
C1 C2 B6 B7 1.0(10) . . . . ?
B5 C2 B6 B7 99.4(10) . . . . ?
B3 C2 B6 B7 -38.9(8) . . . . ?
B2 C2 B6 B7 62.6(8) 4_655 . . . ?
C2 C2 B6 B7 62.6(8) 4_655 . . . ?
Rh1 C2 B6 B7 -155.2(10) . . . . ?
C1 B3 B6 C2 -41.1(7) . . . . ?
B7 B3 B6 C2 -135.7(8) . . . . ?
B4 B3 B6 C2 -101.1(8) . . . . ?
C1 B3 B6 B5 -4.3(11) . . . . ?
C2 B3 B6 B5 36.8(7) . . . . ?
B7 B3 B6 B5 -98.9(9) . . . . ?
B4 B3 B6 B5 -64.3(10) . . . . ?
C1 B3 B6 B8 59.8(10) . . . . ?
C2 B3 B6 B8 100.8(9) . . . . ?
B7 B3 B6 B8 -34.8(8) . . . . ?
B4 B3 B6 B8 -0.3(11) . . . . ?
C1 B3 B6 B7 94.6(9) . . . . ?
C2 B3 B6 B7 135.7(8) . . . . ?
B4 B3 B6 B7 34.6(8) . . . . ?
B2 B5 B6 C2 37.3(7) 4_655 . . . ?
C2 B5 B6 C2 37.3(7) 4_655 . . . ?
B6 B5 B6 C2 100.9(11) 4_655 . . . ?
B8 B5 B6 C2 137.5(11) . . . . ?
B2 B5 B6 B3 0.5(11) 4_655 . . . ?
C2 B5 B6 B3 0.5(11) 4_655 . . . ?
C2 B5 B6 B3 -36.8(8) . . . . ?
B6 B5 B6 B3 64.2(12) 4_655 . . . ?
B8 B5 B6 B3 100.7(11) . . . . ?
B2 B5 B6 B8 -100.2(11) 4_655 . . . ?
C2 B5 B6 B8 -100.2(11) 4_655 . . . ?
C2 B5 B6 B8 -137.5(11) . . . . ?
B6 B5 B6 B8 -36.5(12) 4_655 . . . ?
B2 B5 B6 B7 -62.1(11) 4_655 . . . ?
C2 B5 B6 B7 -62.1(11) 4_655 . . . ?
C2 B5 B6 B7 -99.4(9) . . . . ?
B6 B5 B6 B7 1.5(14) 4_655 . . . ?
B8 B5 B6 B7 38.0(10) . . . . ?
C1 B4 B7 B7 99.6(9) . . . 4_655 ?
B3 B4 B7 B7 138.4(8) . . . 4_655 ?
B3 B4 B7 B7 38.7(6) 4_655 . . 4_655 ?
B7 B4 B7 B8 -36.4(11) 4_655 . . . ?
C1 B4 B7 B8 63.2(11) . . . . ?
B3 B4 B7 B8 101.9(10) . . . . ?
B3 B4 B7 B8 2.2(13) 4_655 . . . ?
B7 B4 B7 B3 -138.4(8) 4_655 . . . ?
C1 B4 B7 B3 -38.7(8) . . . . ?
B3 B4 B7 B3 -99.7(11) 4_655 . . . ?
B7 B4 B7 B6 -101.4(9) 4_655 . . . ?
C1 B4 B7 B6 -1.8(13) . . . . ?
B3 B4 B7 B6 37.0(9) . . . . ?
B3 B4 B7 B6 -62.7(12) 4_655 . . . ?
C1 B3 B7 B4 37.8(10) . . . . ?
C2 B3 B7 B4 99.5(10) . . . . ?
B6 B3 B7 B4 138.7(10) . . . . ?
C1 B3 B7 B7 0.4(9) . . . 4_655 ?
C2 B3 B7 B7 62.1(8) . . . 4_655 ?
B6 B3 B7 B7 101.4(6) . . . 4_655 ?
B4 B3 B7 B7 -37.4(7) . . . 4_655 ?
C1 B3 B7 B8 -64.6(11) . . . . ?
C2 B3 B7 B8 -2.9(12) . . . . ?
B6 B3 B7 B8 36.4(9) . . . . ?
B4 B3 B7 B8 -102.4(11) . . . . ?
C1 B3 B7 B6 -100.9(9) . . . . ?
C2 B3 B7 B6 -39.2(7) . . . . ?
B4 B3 B7 B6 -138.7(10) . . . . ?
C2 B6 B7 B4 0.5(13) . . . . ?
B3 B6 B7 B4 -38.3(10) . . . . ?
B5 B6 B7 B4 62.5(12) . . . . ?
B8 B6 B7 B4 101.8(11) . . . . ?
C2 B6 B7 B7 -63.0(8) . . . 4_655 ?
B3 B6 B7 B7 -101.7(6) . . . 4_655 ?
B5 B6 B7 B7 -0.9(9) . . . 4_655 ?
B8 B6 B7 B7 38.4(6) . . . 4_655 ?
C2 B6 B7 B8 -101.3(9) . . . . ?
B3 B6 B7 B8 -140.1(10) . . . . ?
B5 B6 B7 B8 -39.3(9) . . . . ?
C2 B6 B7 B3 38.8(8) . . . . ?
B5 B6 B7 B3 100.8(9) . . . . ?
B8 B6 B7 B3 140.1(10) . . . . ?
B4 B7 B8 B7 35.8(11) . . . 4_655 ?
B3 B7 B8 B7 102.2(8) . . . 4_655 ?
B6 B7 B8 B7 137.9(7) . . . 4_655 ?
B4 B7 B8 B6 -102.1(10) . . . . ?
B7 B7 B8 B6 -137.9(7) 4_655 . . . ?
B3 B7 B8 B6 -35.7(8) . . . . ?
B4 B7 B8 B6 -2.0(13) . . . 4_655 ?
B7 B7 B8 B6 -37.8(6) 4_655 . . 4_655 ?
B3 B7 B8 B6 64.4(12) . . . 4_655 ?
B6 B7 B8 B6 100.1(11) . . . 4_655 ?
B4 B7 B8 B5 -63.7(11) . . . . ?
B7 B7 B8 B5 -99.5(7) 4_655 . . . ?
B3 B7 B8 B5 2.8(11) . . . . ?
B6 B7 B8 B5 38.4(7) . . . . ?
C2 B6 B8 B7 98.2(9) . . . . ?
B3 B6 B8 B7 35.5(8) . . . . ?
B5 B6 B8 B7 135.8(10) . . . . ?
C2 B6 B8 B7 61.6(12) . . . 4_655 ?
B3 B6 B8 B7 -1.0(12) . . . 4_655 ?
B5 B6 B8 B7 99.3(10) . . . 4_655 ?
B7 B6 B8 B7 -36.5(9) . . . 4_655 ?
C2 B6 B8 B6 -2.4(17) . . . 4_655 ?
B3 B6 B8 B6 -65.1(14) . . . 4_655 ?
B5 B6 B8 B6 35.3(11) . . . 4_655 ?
B7 B6 B8 B6 -100.6(13) . . . 4_655 ?
C2 B6 B8 B5 -37.7(10) . . . . ?
B3 B6 B8 B5 -100.3(10) . . . . ?
B7 B6 B8 B5 -135.8(10) . . . . ?
B2 B5 B8 B7 62.5(8) 4_655 . . . ?
C2 B5 B8 B7 62.5(8) 4_655 . . . ?
C2 B5 B8 B7 -1.6(10) . . . . ?
B6 B5 B8 B7 -39.5(8) . . . . ?
B6 B5 B8 B7 100.3(11) 4_655 . . . ?
B2 B5 B8 B7 1.6(10) 4_655 . . 4_655 ?
C2 B5 B8 B7 1.6(10) 4_655 . . 4_655 ?
C2 B5 B8 B7 -62.5(8) . . . 4_655 ?
B6 B5 B8 B7 -100.3(11) . . . 4_655 ?
B6 B5 B8 B7 39.5(8) 4_655 . . 4_655 ?
B2 B5 B8 B6 101.9(9) 4_655 . . . ?
C2 B5 B8 B6 101.9(9) 4_655 . . . ?
C2 B5 B8 B6 37.8(8) . . . . ?
B6 B5 B8 B6 139.7(13) 4_655 . . . ?
B2 B5 B8 B6 -37.8(8) 4_655 . . 4_655 ?
C2 B5 B8 B6 -37.8(8) 4_655 . . 4_655 ?
C2 B5 B8 B6 -101.9(9) . . . 4_655 ?
B6 B5 B8 B6 -139.7(13) . . . 4_655 ?
C4 N1 C3 C1 180.000(8) . . . . ?
C4 N1 C3 S1 0.000(11) . . . . ?
B4 C1 C3 N1 0.000(10) . . . . ?
B3 C1 C3 N1 -76.3(9) 4_655 . . . ?
B3 C1 C3 N1 76.3(9) . . . . ?
C2 C1 C3 N1 145.8(6) . . . . ?
C2 C1 C3 N1 -145.8(5) 4_655 . . . ?
B2 C1 C3 N1 -145.8(5) 4_655 . . . ?
B4 C1 C3 S1 180.000(5) . . . . ?
B3 C1 C3 S1 103.7(9) 4_655 . . . ?
B3 C1 C3 S1 -103.7(9) . . . . ?
C2 C1 C3 S1 -34.2(6) . . . . ?
C2 C1 C3 S1 34.2(5) 4_655 . . . ?
B2 C1 C3 S1 34.2(5) 4_655 . . . ?
Rh1 S1 C3 N1 140.91(11) 4_655 . . . ?
Rh1 S1 C3 N1 -140.91(11) . . . . ?
Rh1 S1 C3 C1 -39.09(11) 4_655 . . . ?
Rh1 S1 C3 C1 39.09(11) . . . . ?
C3 N1 C4 C5 -92.7(12) . . . 4_655 ?
C3 N1 C4 C5 92.7(12) . . . . ?
C5 C4 C5 C6 0(2) 4_655 . . . ?
N1 C4 C5 C6 174.7(14) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C6 3(3) . . . 4_655 ?
C12 C8 C9 C10 -1.1(16) . . . . ?
C13 C8 C9 C10 -178.1(16) . . . . ?
Rh1 C8 C9 C10 62.1(9) . . . . ?
C12 C8 C9 C14 177.5(15) . . . . ?
C13 C8 C9 C14 0(2) . . . . ?
Rh1 C8 C9 C14 -119.3(15) . . . . ?
C12 C8 C9 Rh1 -63.2(10) . . . . ?
C13 C8 C9 Rh1 119.7(17) . . . . ?
C8 C9 C10 C11 -1.5(15) . . . . ?
C14 C9 C10 C11 180.0(15) . . . . ?
Rh1 C9 C10 C11 59.1(9) . . . . ?
C8 C9 C10 C15 175.1(15) . . . . ?
C14 C9 C10 C15 -3(3) . . . . ?
Rh1 C9 C10 C15 -124.2(16) . . . . ?
C8 C9 C10 Rh1 -60.7(9) . . . . ?
C14 C9 C10 Rh1 120.8(16) . . . . ?
C9 C10 C11 C16 173.5(14) . . . . ?
C15 C10 C11 C16 -3(2) . . . . ?
Rh1 C10 C11 C16 -126.3(15) . . . . ?
C9 C10 C11 C12 3.2(15) . . . . ?
C15 C10 C11 C12 -173.7(14) . . . . ?
Rh1 C10 C11 C12 63.4(9) . . . . ?
C9 C10 C11 Rh1 -60.2(10) . . . . ?
C15 C10 C11 Rh1 122.9(14) . . . . ?
C9 C8 C12 C11 3.2(17) . . . . ?
C13 C8 C12 C11 -179.6(14) . . . . ?
Rh1 C8 C12 C11 -60.4(11) . . . . ?
C9 C8 C12 C17 -173.8(13) . . . . ?
C13 C8 C12 C17 3(3) . . . . ?
Rh1 C8 C12 C17 122.6(15) . . . . ?
C9 C8 C12 Rh1 63.6(9) . . . . ?
C13 C8 C12 Rh1 -119.2(16) . . . . ?
C16 C11 C12 C8 -173.5(17) . . . . ?
C10 C11 C12 C8 -3.8(16) . . . . ?
Rh1 C11 C12 C8 60.2(12) . . . . ?
C16 C11 C12 C17 4(2) . . . . ?
C10 C11 C12 C17 173.6(11) . . . . ?
Rh1 C11 C12 C17 -122.4(11) . . . . ?
C16 C11 C12 Rh1 126.2(18) . . . . ?
C10 C11 C12 Rh1 -64.0(8) . . . . ?
C20 C18 C19 B19 -104.3(7) . . . 4 ?
C19 C18 C19 B19 0.000(0) 4 . . 4 ?
B9 C18 C19 B19 143.6(7) . . . 4 ?
B9 C18 C19 B19 35.6(6) 4 . . 4 ?
B10 C18 C19 B19 106.6(9) . . . 4 ?
C20 C18 C19 C19 -104.3(7) . . . 4 ?
B19 C18 C19 C19 0.000(0) 4 . . 4 ?
B9 C18 C19 C19 143.6(7) . . . 4 ?
B9 C18 C19 C19 35.6(6) 4 . . 4 ?
B10 C18 C19 C19 106.6(9) . . . 4 ?
C20 C18 C19 B11 -144.6(9) . . . . ?
B19 C18 C19 B11 -40.3(9) 4 . . . ?
C19 C18 C19 B11 -40.3(9) 4 . . . ?
B9 C18 C19 B11 103.3(10) . . . . ?
B9 C18 C19 B11 -4.7(11) 4 . . . ?
B10 C18 C19 B11 66.3(11) . . . . ?
C20 C18 C19 B12 150.1(8) . . . . ?
B19 C18 C19 B12 -105.6(7) 4 . . . ?
C19 C18 C19 B12 -105.6(7) 4 . . . ?
B9 C18 C19 B12 38.0(9) . . . . ?
B9 C18 C19 B12 -70.0(10) 4 . . . ?
B10 C18 C19 B12 1.0(11) . . . . ?
C20 C18 C19 B9 112.1(8) . . . . ?
B19 C18 C19 B9 -143.6(7) 4 . . . ?
C19 C18 C19 B9 -143.6(7) 4 . . . ?
B9 C18 C19 B9 -108.0(12) 4 . . . ?
B10 C18 C19 B9 -37.0(8) . . . . ?
C20 C18 C19 Rh2 -8.7(9) . . . . ?
B19 C18 C19 Rh2 95.6(6) 4 . . . ?
C19 C18 C19 Rh2 95.6(6) 4 . . . ?
B9 C18 C19 Rh2 -120.8(8) . . . . ?
B9 C18 C19 Rh2 131.2(8) 4 . . . ?
B10 C18 C19 Rh2 -157.8(7) . . . . ?
C20 C18 B9 B13 154.8(12) . . . . ?
B19 C18 B9 B13 -67.7(12) 4 . . . ?
C19 C18 B9 B13 -67.7(12) 4 . . . ?
C19 C18 B9 B13 -101.7(11) . . . . ?
B9 C18 B9 B13 3.6(18) 4 . . . ?
B10 C18 B9 B13 41.3(12) . . . . ?
C20 C18 B9 B12 -141.3(12) . . . . ?
B19 C18 B9 B12 -3.8(12) 4 . . . ?
C19 C18 B9 B12 -3.8(12) 4 . . . ?
C19 C18 B9 B12 -37.8(9) . . . . ?
B9 C18 B9 B12 67.5(15) 4 . . . ?
B10 C18 B9 B12 105.2(12) . . . . ?
C20 C18 B9 C19 -103.6(12) . . . . ?
B19 C18 B9 C19 34.0(8) 4 . . . ?
C19 C18 B9 C19 34.0(8) 4 . . . ?
B9 C18 B9 C19 105.2(13) 4 . . . ?
B10 C18 B9 C19 143.0(11) . . . . ?
C20 C18 B9 B10 113.5(15) . . . . ?
B19 C18 B9 B10 -109.0(11) 4 . . . ?
C19 C18 B9 B10 -109.0(11) 4 . . . ?
C19 C18 B9 B10 -143.0(11) . . . . ?
B9 C18 B9 B10 -37.7(14) 4 . . . ?
B19 C19 B9 C18 -33.1(6) 4 . . . ?
C19 C19 B9 C18 -33.1(6) 4 . . . ?
B11 C19 B9 C18 -98.0(8) . . . . ?
B12 C19 B9 C18 -136.6(10) . . . . ?
Rh2 C19 B9 C18 96.9(10) . . . . ?
B19 C19 B9 B13 63.6(9) 4 . . . ?
C19 C19 B9 B13 63.6(9) 4 . . . ?
C18 C19 B9 B13 96.6(10) . . . . ?
B11 C19 B9 B13 -1.4(12) . . . . ?
B12 C19 B9 B13 -40.0(9) . . . . ?
Rh2 C19 B9 B13 -166.5(8) . . . . ?
B19 C19 B9 B12 103.6(7) 4 . . . ?
C19 C19 B9 B12 103.6(7) 4 . . . ?
C18 C19 B9 B12 136.6(10) . . . . ?
B11 C19 B9 B12 38.6(9) . . . . ?
Rh2 C19 B9 B12 -126.5(10) . . . . ?
B19 C19 B9 B10 -0.3(10) 4 . . . ?
C19 C19 B9 B10 -0.3(10) 4 . . . ?
C18 C19 B9 B10 32.8(10) . . . . ?
B11 C19 B9 B10 -65.2(12) . . . . ?
B12 C19 B9 B10 -103.9(12) . . . . ?
Rh2 C19 B9 B10 129.6(10) . . . . ?
C20 C18 B10 B13 149.0(7) . . . 4 ?
B19 C18 B10 B13 2.8(11) 4 . . 4 ?
C19 C18 B10 B13 2.8(11) 4 . . 4 ?
C19 C18 B10 B13 -64.7(9) . . . 4 ?
B9 C18 B10 B13 -101.9(12) . . . 4 ?
B9 C18 B10 B13 40.0(8) 4 . . 4 ?
C20 C18 B10 B13 -149.0(7) . . . . ?
B19 C18 B10 B13 64.7(9) 4 . . . ?
C19 C18 B10 B13 64.7(9) 4 . . . ?
C19 C18 B10 B13 -2.8(11) . . . . ?
B9 C18 B10 B13 -40.0(8) . . . . ?
B9 C18 B10 B13 101.9(12) 4 . . . ?
C20 C18 B10 B9 -109.1(7) . . . . ?
B19 C18 B10 B9 104.7(11) 4 . . . ?
C19 C18 B10 B9 104.7(11) 4 . . . ?
C19 C18 B10 B9 37.2(9) . . . . ?
B9 C18 B10 B9 141.9(14) 4 . . . ?
C20 C18 B10 B9 109.1(7) . . . 4 ?
B19 C18 B10 B9 -37.2(9) 4 . . 4 ?
C19 C18 B10 B9 -37.2(9) 4 . . 4 ?
C19 C18 B10 B9 -104.7(11) . . . 4 ?
B9 C18 B10 B9 -141.9(14) . . . 4 ?
B13 B9 B10 C18 -132.8(12) . . . . ?
B12 B9 B10 C18 -95.6(12) . . . . ?
C19 B9 B10 C18 -32.3(10) . . . . ?
C18 B9 B10 B13 94.3(10) . . . 4 ?
B13 B9 B10 B13 -38.5(10) . . . 4 ?
B12 B9 B10 B13 -1.3(12) . . . 4 ?
C19 B9 B10 B13 61.9(11) . . . 4 ?
C18 B9 B10 B13 132.8(12) . . . . ?
B12 B9 B10 B13 37.2(10) . . . . ?
C19 B9 B10 B13 100.5(11) . . . . ?
C18 B9 B10 B9 32.8(11) . . . 4 ?
B13 B9 B10 B9 -100.0(14) . . . 4 ?
B12 B9 B10 B9 -62.8(15) . . . 4 ?
C19 B9 B10 B9 0.5(16) . . . 4 ?
C19 C19 B11 B19 0.000(0) 4 . . 4 ?
C18 C19 B11 B19 40.1(9) . . . 4 ?
B12 C19 B11 B19 139.1(10) . . . 4 ?
B9 C19 B11 B19 101.6(8) . . . 4 ?
Rh2 C19 B11 B19 -92.1(7) . . . 4 ?
B19 C19 B11 C19 0.000(0) 4 . . 4 ?
C18 C19 B11 C19 40.1(9) . . . 4 ?
B12 C19 B11 C19 139.1(10) . . . 4 ?
B9 C19 B11 C19 101.6(8) . . . 4 ?
Rh2 C19 B11 C19 -92.1(7) . . . 4 ?
B19 C19 B11 B14 -100.0(9) 4 . . . ?
C19 C19 B11 B14 -100.0(9) 4 . . . ?
C18 C19 B11 B14 -59.9(9) . . . . ?
B12 C19 B11 B14 39.1(9) . . . . ?
B9 C19 B11 B14 1.7(10) . . . . ?
Rh2 C19 B11 B14 168.0(7) . . . . ?
B19 C19 B11 B12 -139.1(10) 4 . . . ?
C19 C19 B11 B12 -139.1(10) 4 . . . ?
C18 C19 B11 B12 -99.0(9) . . . . ?
B9 C19 B11 B12 -37.5(9) . . . . ?
Rh2 C19 B11 B12 128.8(10) . . . . ?
B19 C19 B11 B12 -36.6(7) 4 . . 4 ?
C19 C19 B11 B12 -36.6(7) 4 . . 4 ?
C18 C19 B11 B12 3.5(13) . . . 4 ?
B12 C19 B11 B12 102.5(16) . . . 4 ?
B9 C19 B11 B12 65.0(12) . . . 4 ?
Rh2 C19 B11 B12 -128.7(10) . . . 4 ?
B19 C19 B12 B9 -100.8(6) 4 . . . ?
C19 C19 B12 B9 -100.8(6) 4 . . . ?
C18 C19 B12 B9 -37.3(8) . . . . ?
B11 C19 B12 B9 -138.5(11) . . . . ?
Rh2 C19 B12 B9 114.4(12) . . . . ?
B19 C19 B12 B14 0.0(12) 4 . . . ?
C19 C19 B12 B14 0.0(12) 4 . . . ?
C18 C19 B12 B14 63.5(12) . . . . ?
B11 C19 B12 B14 -37.7(12) . . . . ?
B9 C19 B12 B14 100.8(13) . . . . ?
Rh2 C19 B12 B14 -144.8(11) . . . . ?
B19 C19 B12 B11 37.8(9) 4 . . . ?
C19 C19 B12 B11 37.8(9) 4 . . . ?
C18 C19 B12 B11 101.3(10) . . . . ?
B9 C19 B12 B11 138.5(11) . . . . ?
Rh2 C19 B12 B11 -107.0(13) . . . . ?
B19 C19 B12 B13 -62.2(10) 4 . . . ?
C19 C19 B12 B13 -62.2(10) 4 . . . ?
C18 C19 B12 B13 1.3(12) . . . . ?
B11 C19 B12 B13 -100.0(12) . . . . ?
B9 C19 B12 B13 38.5(9) . . . . ?
Rh2 C19 B12 B13 153.0(10) . . . . ?
C18 B9 B12 C19 37.0(8) . . . . ?
B13 B9 B12 C19 135.8(9) . . . . ?
B10 B9 B12 C19 99.0(9) . . . . ?
C18 B9 B12 B14 -60.2(12) . . . . ?
B13 B9 B12 B14 38.6(10) . . . . ?
C19 B9 B12 B14 -97.2(10) . . . . ?
B10 B9 B12 B14 1.8(13) . . . . ?
C18 B9 B12 B11 1.4(14) . . . . ?
B13 B9 B12 B11 100.2(12) . . . . ?
C19 B9 B12 B11 -35.6(9) . . . . ?
B10 B9 B12 B11 63.4(13) . . . . ?
C18 B9 B12 B13 -98.8(9) . . . . ?
C19 B9 B12 B13 -135.8(9) . . . . ?
B10 B9 B12 B13 -36.8(9) . . . . ?
B19 B11 B12 C19 -35.8(9) 4 . . . ?
C19 B11 B12 C19 -35.8(9) 4 . . . ?
B14 B11 B12 C19 -136.0(13) . . . . ?
B12 B11 B12 C19 -99.6(12) 4 . . . ?
C19 B11 B12 B9 37.1(9) . . . . ?
B19 B11 B12 B9 1.3(15) 4 . . . ?
C19 B11 B12 B9 1.3(15) 4 . . . ?
B14 B11 B12 B9 -98.9(13) . . . . ?
B12 B11 B12 B9 -62.5(14) 4 . . . ?
C19 B11 B12 B14 136.0(13) . . . . ?
B19 B11 B12 B14 100.2(13) 4 . . . ?
C19 B11 B12 B14 100.2(13) 4 . . . ?
B12 B11 B12 B14 36.4(13) 4 . . . ?
C19 B11 B12 B13 99.0(11) . . . . ?
B19 B11 B12 B13 63.1(13) 4 . . . ?
C19 B11 B12 B13 63.1(13) 4 . . . ?
B14 B11 B12 B13 -37.0(12) . . . . ?
B12 B11 B12 B13 -0.6(17) 4 . . . ?
C18 B9 B13 B10 -40.5(10) . . . . ?
B12 B9 B13 B10 -139.9(11) . . . . ?
C19 B9 B13 B10 -100.9(10) . . . . ?
C18 B9 B13 B14 60.9(13) . . . . ?
B12 B9 B13 B14 -38.5(10) . . . . ?
C19 B9 B13 B14 0.5(12) . . . . ?
B10 B9 B13 B14 101.4(10) . . . . ?
C18 B9 B13 B13 -2.0(10) . . . 4 ?
B12 B9 B13 B13 -101.4(7) . . . 4 ?
C19 B9 B13 B13 -62.4(8) . . . 4 ?
B10 B9 B13 B13 38.5(7) . . . 4 ?
C18 B9 B13 B12 99.4(11) . . . . ?
C19 B9 B13 B12 39.0(8) . . . . ?
B10 B9 B13 B12 139.9(11) . . . . ?
C18 B10 B13 B9 39.3(8) . . . . ?
B13 B10 B13 B9 136.6(8) 4 . . . ?
B9 B10 B13 B9 98.8(12) 4 . . . ?
C18 B10 B13 B14 -59.8(11) . . . . ?
B13 B10 B13 B14 37.5(11) 4 . . . ?
B9 B10 B13 B14 -99.1(11) . . . . ?
B9 B10 B13 B14 -0.3(12) 4 . . . ?
C18 B10 B13 B13 -97.3(8) . . . 4 ?
B9 B10 B13 B13 -136.6(8) . . . 4 ?
B9 B10 B13 B13 -37.8(6) 4 . . 4 ?
C18 B10 B13 B12 3.4(12) . . . . ?
B13 B10 B13 B12 100.6(9) 4 . . . ?
B9 B10 B13 B12 -36.0(9) . . . . ?
B9 B10 B13 B12 62.9(12) 4 . . . ?
C19 B12 B13 B9 -39.4(8) . . . . ?
B14 B12 B13 B9 -136.1(11) . . . . ?
B11 B12 B13 B9 -99.6(11) . . . . ?
C19 B12 B13 B10 -3.0(14) . . . . ?
B9 B12 B13 B10 36.4(10) . . . . ?
B14 B12 B13 B10 -99.7(11) . . . . ?
B11 B12 B13 B10 -63.2(13) . . . . ?
C19 B12 B13 B14 96.7(11) . . . . ?
B9 B12 B13 B14 136.1(11) . . . . ?
B11 B12 B13 B14 36.6(11) . . . . ?
C19 B12 B13 B13 60.5(9) . . . 4 ?
B9 B12 B13 B13 99.9(7) . . . 4 ?
B14 B12 B13 B13 -36.2(7) . . . 4 ?
B11 B12 B13 B13 0.4(10) . . . 4 ?
C19 B11 B14 B12 100.6(11) . . . 4 ?
B19 B11 B14 B12 39.1(9) 4 . . 4 ?
C19 B11 B14 B12 39.1(9) 4 . . 4 ?
B12 B11 B14 B12 139.7(16) . . . 4 ?
C19 B11 B14 B12 -39.1(9) . . . . ?
B19 B11 B14 B12 -100.6(11) 4 . . . ?
C19 B11 B14 B12 -100.6(11) 4 . . . ?
B12 B11 B14 B12 -139.7(16) 4 . . . ?
C19 B11 B14 B13 62.8(9) . . . 4 ?
B19 B11 B14 B13 1.3(11) 4 . . 4 ?
C19 B11 B14 B13 1.3(11) 4 . . 4 ?
B12 B11 B14 B13 101.9(12) . . . 4 ?
B12 B11 B14 B13 -37.8(10) 4 . . 4 ?
C19 B11 B14 B13 -1.3(11) . . . . ?
B19 B11 B14 B13 -62.8(9) 4 . . . ?
C19 B11 B14 B13 -62.8(9) 4 . . . ?
B12 B11 B14 B13 37.8(10) . . . . ?
B12 B11 B14 B13 -101.9(12) 4 . . . ?
C19 B12 B14 B11 37.0(11) . . . . ?
B9 B12 B14 B11 100.1(11) . . . . ?
B13 B12 B14 B11 138.3(12) . . . . ?
C19 B12 B14 B12 0.0(19) . . . 4 ?
B9 B12 B14 B12 63.1(17) . . . 4 ?
B11 B12 B14 B12 -37.0(14) . . . 4 ?
B13 B12 B14 B12 101.2(14) . . . 4 ?
C19 B12 B14 B13 -64.7(13) . . . 4 ?
B9 B12 B14 B13 -1.6(14) . . . 4 ?
B11 B12 B14 B13 -101.7(12) . . . 4 ?
B13 B12 B14 B13 36.6(10) . . . 4 ?
C19 B12 B14 B13 -101.2(12) . . . . ?
B9 B12 B14 B13 -38.1(10) . . . . ?
B11 B12 B14 B13 -138.3(12) . . . . ?
B9 B13 B14 B11 0.5(13) . . . . ?
B10 B13 B14 B11 64.2(11) . . . . ?
B13 B13 B14 B11 101.6(9) 4 . . . ?
B12 B13 B14 B11 -38.0(9) . . . . ?
B9 B13 B14 B12 -64.5(13) . . . 4 ?
B10 B13 B14 B12 -0.8(13) . . . 4 ?
B13 B13 B14 B12 36.7(6) 4 . . 4 ?
B12 B13 B14 B12 -103.0(14) . . . 4 ?
B9 B13 B14 B12 38.5(9) . . . . ?
B10 B13 B14 B12 102.2(10) . . . . ?
B13 B13 B14 B12 139.6(9) 4 . . . ?
B9 B13 B14 B13 -101.1(9) . . . 4 ?
B10 B13 B14 B13 -37.4(10) . . . 4 ?
B12 B13 B14 B13 -139.6(9) . . . 4 ?
C21 N2 C20 C18 180.000(4) . . . . ?
C21 N2 C20 S2 0.000(4) . . . . ?
B19 C18 C20 N2 147.2(6) 4 . . . ?
C19 C18 C20 N2 147.2(6) 4 . . . ?
C19 C18 C20 N2 -147.2(6) . . . . ?
B9 C18 C20 N2 -75.1(10) . . . . ?
B9 C18 C20 N2 75.1(10) 4 . . . ?
B10 C18 C20 N2 0.000(5) . . . . ?
B19 C18 C20 S2 -32.8(6) 4 . . . ?
C19 C18 C20 S2 -32.8(6) 4 . . . ?
C19 C18 C20 S2 32.8(6) . . . . ?
B9 C18 C20 S2 104.9(10) . . . . ?
B9 C18 C20 S2 -104.9(10) 4 . . . ?
B10 C18 C20 S2 180.000(3) . . . . ?
Rh2 S2 C20 N2 141.58(10) . . . . ?
Rh2 S2 C20 N2 -141.58(10) 4 . . . ?
Rh2 S2 C20 C18 -38.42(10) . . . . ?
Rh2 S2 C20 C18 38.42(10) 4 . . . ?
C20 N2 C21 C22 93.4(13) . . . 4 ?
C20 N2 C21 C22 -93.4(13) . . . . ?
C22 C21 C22 C23 -3(3) 4 . . . ?
N2 C21 C22 C23 -176.1(14) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C22 C23 C24 C23 2(4) . . . 4 ?
C29 C25 C26 C27 -0.7(17) . . . . ?
C30 C25 C26 C27 179.9(15) . . . . ?
Rh2 C25 C26 C27 62.0(10) . . . . ?
C29 C25 C26 C31 175.4(14) . . . . ?
C30 C25 C26 C31 -4(2) . . . . ?
Rh2 C25 C26 C31 -121.9(14) . . . . ?
C29 C25 C26 Rh2 -62.7(11) . . . . ?
C30 C25 C26 Rh2 117.9(17) . . . . ?
C25 C26 C27 C28 -0.8(15) . . . . ?
C31 C26 C27 C28 -177.0(12) . . . . ?
Rh2 C26 C27 C28 60.4(9) . . . . ?
C25 C26 C27 C32 174.1(14) . . . . ?
C31 C26 C27 C32 -2(2) . . . . ?
Rh2 C26 C27 C32 -124.8(16) . . . . ?
C25 C26 C27 Rh2 -61.2(10) . . . . ?
C31 C26 C27 Rh2 122.6(13) . . . . ?
C26 C27 C28 C29 1.9(14) . . . . ?
C32 C27 C28 C29 -172.9(14) . . . . ?
Rh2 C27 C28 C29 63.9(8) . . . . ?
C26 C27 C28 C33 177.4(12) . . . . ?
C32 C27 C28 C33 3(2) . . . . ?
Rh2 C27 C28 C33 -120.7(13) . . . . ?
C26 C27 C28 Rh2 -62.0(10) . . . . ?
C32 C27 C28 Rh2 123.2(15) . . . . ?
C26 C25 C29 C28 1.8(16) . . . . ?
C30 C25 C29 C28 -178.8(15) . . . . ?
Rh2 C25 C29 C28 -61.6(9) . . . . ?
C26 C25 C29 C34 -171.7(13) . . . . ?
C30 C25 C29 C34 8(3) . . . . ?
Rh2 C25 C29 C34 124.9(14) . . . . ?
C26 C25 C29 Rh2 63.4(10) . . . . ?
C30 C25 C29 Rh2 -117.2(17) . . . . ?
C27 C28 C29 C25 -2.3(15) . . . . ?
C33 C28 C29 C25 -177.2(14) . . . . ?
Rh2 C28 C29 C25 62.7(11) . . . . ?
C27 C28 C29 C34 171.3(14) . . . . ?
C33 C28 C29 C34 -4(2) . . . . ?
Rh2 C28 C29 C34 -123.7(15) . . . . ?
C27 C28 C29 Rh2 -65.0(9) . . . . ?
C33 C28 C29 Rh2 120.0(14) . . . . ?

_refine_diff_density_max         1.557
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.108



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1572302'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-10-16 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            'C25 H40 B10 Cl3 Ir N2 S'
_chemical_formula_weight         807.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4951(19)
_cell_length_b                   13.980(2)
_cell_length_c                   20.222(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.973(3)
_cell_angle_gamma                90
_cell_volume                     3532.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8987
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    4.086
_shelx_estimated_absorpt_T_min   0.250
_shelx_estimated_absorpt_T_max   0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            24085
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7661
_reflns_number_gt                5957
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0564P)²+1.7093P] 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         7661
_refine_ls_number_parameters     391
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.064
_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_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 0.79298(2) 0.21007(2) 0.14769(2) 0.02803(8) Uani 1 1 d . . . . .
S1 S 0.76472(12) 0.37080(9) 0.11720(6) 0.0359(3) Uani 1 1 d . . . . .
N1 N 0.7304(4) 0.4430(3) -0.0059(2) 0.0375(10) Uani 1 1 d . . . . .
N2 N 0.5632(4) 0.1849(4) 0.1948(3) 0.0513(13) Uani 1 1 d . . . . .
C1 C 0.7222(4) 0.2743(3) 0.0001(2) 0.0301(11) Uani 1 1 d . . . . .
C2 C 0.7449(4) 0.1790(4) 0.0503(2) 0.0324(11) Uani 1 1 d . . . . .
B3 B 0.6136(5) 0.2101(4) 0.0243(3) 0.0396(14) Uani 1 1 d . . . . .
H3 H 0.5516 0.2366 0.0585 0.048 Uiso 1 1 calc R U . . .
B4 B 0.6239(6) 0.2554(5) -0.0573(3) 0.0427(15) Uani 1 1 d . . . . .
H4 H 0.5683 0.3113 -0.0764 0.051 Uiso 1 1 calc R U . . .
B5 B 0.7597(6) 0.2544(5) -0.0794(3) 0.0414(15) Uani 1 1 d . . . . .
H5 H 0.7925 0.3094 -0.1130 0.050 Uiso 1 1 calc R U . . .
B6 B 0.8350(5) 0.2093(4) -0.0109(3) 0.0370(14) Uani 1 1 d . . . . .
H6 H 0.9170 0.2358 0.0007 0.044 Uiso 1 1 calc R U . . .
B7 B 0.7967(6) 0.0894(5) 0.0025(3) 0.0440(15) Uani 1 1 d . . . . .
H7 H 0.8539 0.0352 0.0222 0.053 Uiso 1 1 calc R U . . .
B8 B 0.6581(6) 0.0891(5) 0.0258(4) 0.0450(16) Uani 1 1 d . . . . .
H8 H 0.6248 0.0357 0.0604 0.054 Uiso 1 1 calc R U . . .
B9 B 0.5826(7) 0.1351(5) -0.0441(4) 0.0546(18) Uani 1 1 d . . . . .
H9 H 0.4997 0.1107 -0.0550 0.066 Uiso 1 1 calc R U . . .
B10 B 0.6742(7) 0.1626(5) -0.1087(4) 0.0522(18) Uani 1 1 d . . . . .
H10 H 0.6508 0.1562 -0.1618 0.063 Uiso 1 1 calc R U . . .
B11 B 0.8063(7) 0.1340(5) -0.0799(3) 0.0517(18) Uani 1 1 d . . . . .
H11 H 0.8694 0.1091 -0.1138 0.062 Uiso 1 1 calc R U . . .
B12 B 0.6963(7) 0.0614(5) -0.0578(4) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.6872 -0.0122 -0.0778 0.069 Uiso 1 1 calc R U . . .
C3 C 0.7391(4) 0.3711(4) 0.0320(2) 0.0310(10) Uani 1 1 d . . . . .
C4 C 0.7544(5) 0.5373(4) 0.0173(3) 0.0411(13) Uani 1 1 d . . . . .
C5 C 0.8561(6) 0.5623(5) 0.0346(3) 0.0594(18) Uani 1 1 d . . . . .
H5A H 0.9099 0.5153 0.0364 0.071 Uiso 1 1 calc R U . . .
C6 C 0.8814(8) 0.6577(6) 0.0499(4) 0.081(3) Uani 1 1 d . . . . .
H6A H 0.9519 0.6749 0.0617 0.097 Uiso 1 1 calc R U . . .
C7 C 0.8008(11) 0.7266(6) 0.0473(4) 0.092(4) Uani 1 1 d . . . . .
H7A H 0.8164 0.7908 0.0571 0.111 Uiso 1 1 calc R U . . .
C8 C 0.6993(10) 0.6997(5) 0.0303(4) 0.079(3) Uani 1 1 d . . . . .
H8A H 0.6452 0.7464 0.0285 0.095 Uiso 1 1 calc R U . . .
C9 C 0.6737(7) 0.6076(4) 0.0160(3) 0.0569(18) Uani 1 1 d . . . . .
H9A H 0.6027 0.5909 0.0053 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6474(4) 0.1958(4) 0.1739(2) 0.0338(11) Uani 1 1 d . . . . .
C11 C 0.4560(5) 0.1683(5) 0.2187(4) 0.0606(19) Uani 1 1 d . . . . .
C12 C 0.4360(8) 0.2418(8) 0.2719(4) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.4570 0.3046 0.2562 0.141 Uiso 1 1 calc R U . . .
H12B H 0.4777 0.2258 0.3112 0.141 Uiso 1 1 calc R U . . .
H12C H 0.3606 0.2424 0.2823 0.141 Uiso 1 1 calc R U . . .
C13 C 0.3791(6) 0.1852(6) 0.1603(5) 0.088(3) Uani 1 1 d . U . . .
H13A H 0.3831 0.2516 0.1466 0.133 Uiso 1 1 calc R U . . .
H13B H 0.3067 0.1704 0.1734 0.133 Uiso 1 1 calc R U . . .
H13C H 0.3989 0.1442 0.1237 0.133 Uiso 1 1 calc R U . . .
C14 C 0.4518(9) 0.0684(7) 0.2424(7) 0.157(6) Uani 1 1 d . U . . .
H14A H 0.4755 0.0258 0.2077 0.236 Uiso 1 1 calc R U . . .
H14B H 0.3789 0.0525 0.2539 0.236 Uiso 1 1 calc R U . . .
H14C H 0.4982 0.0613 0.2810 0.236 Uiso 1 1 calc R U . . .
C15 C 0.9631(4) 0.1479(4) 0.1497(3) 0.0382(12) Uani 1 1 d . . . . .
C16 C 0.9630(5) 0.2379(4) 0.1815(3) 0.0394(12) Uani 1 1 d . . . . .
C17 C 0.8927(5) 0.2347(4) 0.2370(3) 0.0381(12) Uani 1 1 d . . . . .
C18 C 0.8487(5) 0.1396(4) 0.2388(3) 0.0413(13) Uani 1 1 d . . . . .
C19 C 0.8887(5) 0.0871(4) 0.1837(3) 0.0422(13) Uani 1 1 d . . . . .
C20 C 1.0386(5) 0.1184(5) 0.0961(3) 0.0578(17) Uani 1 1 d . . . . .
H20A H 1.0535 0.1729 0.0681 0.087 Uiso 1 1 calc R U . . .
H20B H 1.0060 0.0679 0.0697 0.087 Uiso 1 1 calc R U . . .
H20C H 1.1049 0.0953 0.1160 0.087 Uiso 1 1 calc R U . . .
C21 C 1.0319(5) 0.3229(5) 0.1646(4) 0.0615(18) Uani 1 1 d . . . . .
H21A H 1.0969 0.3217 0.1916 0.092 Uiso 1 1 calc R U . . .
H21B H 0.9929 0.3815 0.1732 0.092 Uiso 1 1 calc R U . . .
H21C H 1.0504 0.3202 0.1183 0.092 Uiso 1 1 calc R U . . .
C22 C 0.8791(6) 0.3109(5) 0.2888(4) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.9418 0.3123 0.3177 0.097 Uiso 1 1 calc R U . . .
H22B H 0.8162 0.2970 0.3146 0.097 Uiso 1 1 calc R U . . .
H22C H 0.8705 0.3726 0.2675 0.097 Uiso 1 1 calc R U . . .
C23 C 0.7798(5) 0.1006(5) 0.2923(3) 0.0581(18) Uani 1 1 d . . . . .
H23A H 0.7339 0.0507 0.2742 0.087 Uiso 1 1 calc R U . . .
H23B H 0.7361 0.1515 0.3100 0.087 Uiso 1 1 calc R U . . .
H23C H 0.8248 0.0741 0.3273 0.087 Uiso 1 1 calc R U . . .
C24 C 0.8736(6) -0.0181(4) 0.1719(4) 0.0637(19) Uani 1 1 d . . . . .
H24A H 0.9207 -0.0538 0.2015 0.096 Uiso 1 1 calc R U . . .
H24B H 0.8907 -0.0331 0.1265 0.096 Uiso 1 1 calc R U . . .
H24C H 0.7999 -0.0353 0.1802 0.096 Uiso 1 1 calc R U . . .
C25 C 0.3670(5) 0.5158(5) 0.1525(3) 0.0499(15) Uani 1 1 d D . . . .
Cl1 Cl 0.48945(13) 0.45704(13) 0.13859(9) 0.0637(4) Uani 1 1 d . . . . .
Cl2 Cl 0.38137(17) 0.59980(15) 0.21593(9) 0.0749(5) Uani 1 1 d . . . . .
Cl3 Cl 0.26739(16) 0.43345(15) 0.16957(14) 0.0895(7) Uani 1 1 d . . . . .
H25 H 0.344(5) 0.553(4) 0.114(2) 0.051(17) Uiso 1 1 d D . . . .


_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 C10 1.913(5) . ?
Ir1 C2 2.095(5) . ?
Ir1 C18 2.193(5) . ?
Ir1 C17 2.204(5) . ?
Ir1 C19 2.211(5) . ?
Ir1 C16 2.255(6) . ?
Ir1 C15 2.296(5) . ?
Ir1 S1 2.3552(13) . ?
S1 C3 1.747(5) . ?
N1 C3 1.268(6) . ?
N1 C4 1.429(7) . ?
N2 C10 1.151(7) . ?
N2 C11 1.450(7) . ?
C1 C3 1.513(7) . ?
C1 B6 1.695(8) . ?
C1 C2 1.696(7) . ?
C1 B4 1.696(8) . ?
C1 B5 1.706(7) . ?
C1 B3 1.706(8) . ?
C2 B7 1.716(8) . ?
C2 B8 1.728(8) . ?
C2 B6 1.740(8) . ?
C2 B3 1.768(9) . ?
B3 B9 1.773(10) . ?
B3 B4 1.776(9) . ?
B3 B8 1.781(9) . ?
B3 H3 1.1100 . ?
B4 B5 1.762(10) . ?
B4 B9 1.781(10) . ?
B4 B10 1.783(10) . ?
B4 H4 1.1100 . ?
B5 B10 1.766(11) . ?
B5 B6 1.777(9) . ?
B5 B11 1.780(10) . ?
B5 H5 1.1100 . ?
B6 B7 1.767(9) . ?
B6 B11 1.779(9) . ?
B6 H6 1.1100 . ?
B7 B12 1.779(10) . ?
B7 B11 1.786(10) . ?
B7 B8 1.802(10) . ?
B7 H7 1.1100 . ?
B8 B9 1.804(10) . ?
B8 B12 1.805(10) . ?
B8 H8 1.1100 . ?
B9 B12 1.781(12) . ?
B9 B10 1.794(11) . ?
B9 H9 1.1100 . ?
B10 B12 1.771(11) . ?
B10 B11 1.788(11) . ?
B10 H10 1.1100 . ?
B11 B12 1.773(11) . ?
B11 H11 1.1100 . ?
B12 H12 1.1100 . ?
C4 C5 1.358(9) . ?
C4 C9 1.408(9) . ?
C5 C6 1.404(10) . ?
C5 H5A 0.9400 . ?
C6 C7 1.394(14) . ?
C6 H6A 0.9400 . ?
C7 C8 1.362(15) . ?
C7 H7A 0.9400 . ?
C8 C9 1.356(9) . ?
C8 H8A 0.9400 . ?
C9 H9A 0.9400 . ?
C11 C14 1.478(10) . ?
C11 C12 1.511(11) . ?
C11 C13 1.529(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.413(8) . ?
C15 C19 1.444(7) . ?
C15 C20 1.507(8) . ?
C16 C17 1.438(8) . ?
C16 C21 1.510(8) . ?
C17 C18 1.439(8) . ?
C17 C22 1.506(8) . ?
C18 C19 1.431(8) . ?
C18 C23 1.496(8) . ?
C19 C24 1.501(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 Cl3 1.735(6) . ?
C25 Cl2 1.746(7) . ?
C25 Cl1 1.764(7) . ?
C25 H25 0.98(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
C10 Ir1 C2 88.8(2) . . ?
C10 Ir1 C18 90.6(2) . . ?
C2 Ir1 C18 141.2(2) . . ?
C10 Ir1 C17 108.4(2) . . ?
C2 Ir1 C17 162.2(2) . . ?
C18 Ir1 C17 38.2(2) . . ?
C10 Ir1 C19 109.8(2) . . ?
C2 Ir1 C19 107.1(2) . . ?
C18 Ir1 C19 37.9(2) . . ?
C17 Ir1 C19 63.6(2) . . ?
C10 Ir1 C16 146.0(2) . . ?
C2 Ir1 C16 125.1(2) . . ?
C18 Ir1 C16 62.5(2) . . ?
C17 Ir1 C16 37.6(2) . . ?
C19 Ir1 C16 62.1(2) . . ?
C10 Ir1 C15 147.1(2) . . ?
C2 Ir1 C15 100.9(2) . . ?
C18 Ir1 C15 62.3(2) . . ?
C17 Ir1 C15 62.2(2) . . ?
C19 Ir1 C15 37.3(2) . . ?
C16 Ir1 C15 36.2(2) . . ?
C10 Ir1 S1 91.88(16) . . ?
C2 Ir1 S1 84.96(15) . . ?
C18 Ir1 S1 133.86(16) . . ?
C17 Ir1 S1 98.39(16) . . ?
C19 Ir1 S1 154.97(16) . . ?
C16 Ir1 S1 92.92(15) . . ?
C15 Ir1 S1 120.01(14) . . ?
C3 S1 Ir1 106.55(18) . . ?
C3 N1 C4 121.1(4) . . ?
C10 N2 C11 177.4(7) . . ?
C3 C1 B6 115.2(4) . . ?
C3 C1 C2 115.3(4) . . ?
B6 C1 C2 61.7(3) . . ?
C3 C1 B4 121.7(4) . . ?
B6 C1 B4 114.9(4) . . ?
C2 C1 B4 113.5(4) . . ?
C3 C1 B5 120.7(4) . . ?
B6 C1 B5 63.0(4) . . ?
C2 C1 B5 113.0(4) . . ?
B4 C1 B5 62.4(4) . . ?
C3 C1 B3 117.0(4) . . ?
B6 C1 B3 115.0(4) . . ?
C2 C1 B3 62.6(3) . . ?
B4 C1 B3 62.9(4) . . ?
B5 C1 B3 114.7(4) . . ?
C1 C2 B7 107.3(4) . . ?
C1 C2 B8 107.6(4) . . ?
B7 C2 B8 63.1(4) . . ?
C1 C2 B6 59.1(3) . . ?
B7 C2 B6 61.5(3) . . ?
B8 C2 B6 112.6(4) . . ?
C1 C2 B3 59.0(3) . . ?
B7 C2 B3 111.7(4) . . ?
B8 C2 B3 61.3(4) . . ?
B6 C2 B3 109.7(4) . . ?
C1 C2 Ir1 116.3(3) . . ?
B7 C2 Ir1 125.1(4) . . ?
B8 C2 Ir1 126.1(4) . . ?
B6 C2 Ir1 116.1(4) . . ?
B3 C2 Ir1 118.6(3) . . ?
C1 B3 C2 58.4(3) . . ?
C1 B3 B9 104.5(5) . . ?
C2 B3 B9 106.0(5) . . ?
C1 B3 B4 58.3(3) . . ?
C2 B3 B4 106.4(4) . . ?
B9 B3 B4 60.2(4) . . ?
C1 B3 B8 104.8(5) . . ?
C2 B3 B8 58.3(3) . . ?
B9 B3 B8 61.0(4) . . ?
B4 B3 B8 109.1(5) . . ?
C1 B3 H3 124.8 . . ?
C2 B3 H3 123.4 . . ?
B9 B3 H3 122.5 . . ?
B4 B3 H3 121.5 . . ?
B8 B3 H3 121.9 . . ?
C1 B4 B5 59.1(3) . . ?
C1 B4 B3 58.8(3) . . ?
B5 B4 B3 108.6(5) . . ?
C1 B4 B9 104.6(5) . . ?
B5 B4 B9 108.3(5) . . ?
B3 B4 B9 59.8(4) . . ?
C1 B4 B10 104.8(5) . . ?
B5 B4 B10 59.7(4) . . ?
B3 B4 B10 108.3(5) . . ?
B9 B4 B10 60.4(4) . . ?
C1 B4 H4 124.7 . . ?
B5 B4 H4 121.2 . . ?
B3 B4 H4 121.2 . . ?
B9 B4 H4 122.3 . . ?
B10 B4 H4 122.3 . . ?
C1 B5 B4 58.5(3) . . ?
C1 B5 B10 105.1(5) . . ?
B4 B5 B10 60.7(4) . . ?
C1 B5 B6 58.2(3) . . ?
B4 B5 B6 107.7(4) . . ?
B10 B5 B6 108.3(5) . . ?
C1 B5 B11 104.7(4) . . ?
B4 B5 B11 109.0(5) . . ?
B10 B5 B11 60.5(4) . . ?
B6 B5 B11 60.0(4) . . ?
C1 B5 H5 125.0 . . ?
B4 B5 H5 121.1 . . ?
B10 B5 H5 121.7 . . ?
B6 B5 H5 121.8 . . ?
B11 B5 H5 121.9 . . ?
C1 B6 C2 59.2(3) . . ?
C1 B6 B7 105.1(4) . . ?
C2 B6 B7 58.6(3) . . ?
C1 B6 B5 58.8(3) . . ?
C2 B6 B5 107.5(5) . . ?
B7 B6 B5 108.4(5) . . ?
C1 B6 B11 105.3(5) . . ?
C2 B6 B11 106.8(5) . . ?
B7 B6 B11 60.5(4) . . ?
B5 B6 B11 60.1(4) . . ?
C1 B6 H6 124.1 . . ?
C2 B6 H6 122.5 . . ?
B7 B6 H6 122.3 . . ?
B5 B6 H6 121.4 . . ?
B11 B6 H6 122.4 . . ?
C2 B7 B6 59.9(3) . . ?
C2 B7 B12 106.1(5) . . ?
B6 B7 B12 107.0(5) . . ?
C2 B7 B11 107.5(5) . . ?
B6 B7 B11 60.1(4) . . ?
B12 B7 B11 59.7(4) . . ?
C2 B7 B8 58.7(3) . . ?
B6 B7 B8 107.8(5) . . ?
B12 B7 B8 60.5(4) . . ?
B11 B7 B8 108.9(5) . . ?
C2 B7 H7 122.9 . . ?
B6 B7 H7 121.9 . . ?
B12 B7 H7 122.5 . . ?
B11 B7 H7 121.3 . . ?
B8 B7 H7 121.4 . . ?
C2 B8 B3 60.5(3) . . ?
C2 B8 B7 58.1(3) . . ?
B3 B8 B7 107.2(5) . . ?
C2 B8 B9 106.4(5) . . ?
B3 B8 B9 59.3(4) . . ?
B7 B8 B9 106.7(5) . . ?
C2 B8 B12 104.5(5) . . ?
B3 B8 B12 106.0(5) . . ?
B7 B8 B12 59.1(4) . . ?
B9 B8 B12 59.1(4) . . ?
C2 B8 H8 123.3 . . ?
B3 B8 H8 121.9 . . ?
B7 B8 H8 122.6 . . ?
B9 B8 H8 122.5 . . ?
B12 B8 H8 123.6 . . ?
B3 B9 B12 107.4(5) . . ?
B3 B9 B4 59.9(4) . . ?
B12 B9 B4 106.8(6) . . ?
B3 B9 B10 108.0(5) . . ?
B12 B9 B10 59.4(5) . . ?
B4 B9 B10 59.8(4) . . ?
B3 B9 B8 59.7(4) . . ?
B12 B9 B8 60.5(4) . . ?
B4 B9 B8 107.8(5) . . ?
B10 B9 B8 108.4(6) . . ?
B3 B9 H9 121.9 . . ?
B12 B9 H9 122.3 . . ?
B4 B9 H9 122.2 . . ?
B10 B9 H9 121.7 . . ?
B8 B9 H9 121.4 . . ?
B5 B10 B12 107.3(5) . . ?
B5 B10 B4 59.5(4) . . ?
B12 B10 B4 107.2(5) . . ?
B5 B10 B11 60.1(4) . . ?
B12 B10 B11 59.8(4) . . ?
B4 B10 B11 107.7(5) . . ?
B5 B10 B9 107.5(5) . . ?
B12 B10 B9 59.9(5) . . ?
B4 B10 B9 59.7(4) . . ?
B11 B10 B9 108.1(5) . . ?
B5 B10 H10 122.1 . . ?
B12 B10 H10 122.2 . . ?
B4 B10 H10 122.2 . . ?
B11 B10 H10 121.6 . . ?
B9 B10 H10 121.8 . . ?
B12 B11 B6 106.8(5) . . ?
B12 B11 B5 106.6(5) . . ?
B6 B11 B5 59.9(4) . . ?
B12 B11 B7 60.0(4) . . ?
B6 B11 B7 59.4(4) . . ?
B5 B11 B7 107.4(4) . . ?
B12 B11 B10 59.6(5) . . ?
B6 B11 B10 107.2(5) . . ?
B5 B11 B10 59.3(4) . . ?
B7 B11 B10 107.9(5) . . ?
B12 B11 H11 122.5 . . ?
B6 B11 H11 122.3 . . ?
B5 B11 H11 122.4 . . ?
B7 B11 H11 121.8 . . ?
B10 B11 H11 122.0 . . ?
B10 B12 B11 60.6(4) . . ?
B10 B12 B7 108.9(5) . . ?
B11 B12 B7 60.4(4) . . ?
B10 B12 B9 60.7(4) . . ?
B11 B12 B9 109.3(5) . . ?
B7 B12 B9 108.7(5) . . ?
B10 B12 B8 109.4(5) . . ?
B11 B12 B8 109.3(5) . . ?
B7 B12 B8 60.4(4) . . ?
B9 B12 B8 60.4(4) . . ?
B10 B12 H12 120.9 . . ?
B11 B12 H12 120.9 . . ?
B7 B12 H12 121.4 . . ?
B9 B12 H12 121.1 . . ?
B8 B12 H12 120.9 . . ?
N1 C3 C1 116.2(4) . . ?
N1 C3 S1 127.7(4) . . ?
C1 C3 S1 116.1(4) . . ?
C5 C4 C9 119.4(6) . . ?
C5 C4 N1 120.8(6) . . ?
C9 C4 N1 119.5(6) . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C7 C6 C5 119.2(8) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C8 C7 C6 119.2(8) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C9 C8 C7 122.0(9) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C8 C9 C4 119.6(8) . . ?
C8 C9 H9A 120.2 . . ?
C4 C9 H9A 120.2 . . ?
N2 C10 Ir1 174.2(5) . . ?
N2 C11 C14 107.3(6) . . ?
N2 C11 C12 107.1(6) . . ?
C14 C11 C12 113.9(8) . . ?
N2 C11 C13 106.8(6) . . ?
C14 C11 C13 111.7(8) . . ?
C12 C11 C13 109.6(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C19 107.6(5) . . ?
C16 C15 C20 125.3(5) . . ?
C19 C15 C20 126.7(5) . . ?
C16 C15 Ir1 70.3(3) . . ?
C19 C15 Ir1 68.2(3) . . ?
C20 C15 Ir1 133.0(4) . . ?
C15 C16 C17 109.4(5) . . ?
C15 C16 C21 126.3(6) . . ?
C17 C16 C21 124.1(6) . . ?
C15 C16 Ir1 73.5(3) . . ?
C17 C16 Ir1 69.3(3) . . ?
C21 C16 Ir1 127.3(4) . . ?
C16 C17 C18 106.7(5) . . ?
C16 C17 C22 126.7(6) . . ?
C18 C17 C22 126.1(6) . . ?
C16 C17 Ir1 73.1(3) . . ?
C18 C17 Ir1 70.5(3) . . ?
C22 C17 Ir1 127.7(4) . . ?
C19 C18 C17 108.4(5) . . ?
C19 C18 C23 126.0(6) . . ?
C17 C18 C23 125.4(5) . . ?
C19 C18 Ir1 71.7(3) . . ?
C17 C18 Ir1 71.3(3) . . ?
C23 C18 Ir1 126.3(4) . . ?
C18 C19 C15 107.8(5) . . ?
C18 C19 C24 125.6(5) . . ?
C15 C19 C24 125.5(5) . . ?
C18 C19 Ir1 70.4(3) . . ?
C15 C19 Ir1 74.5(3) . . ?
C24 C19 Ir1 130.1(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl3 C25 Cl2 111.4(4) . . ?
Cl3 C25 Cl1 110.5(4) . . ?
Cl2 C25 Cl1 110.6(4) . . ?
Cl3 C25 H25 108(4) . . ?
Cl2 C25 H25 105(4) . . ?
Cl1 C25 H25 111(4) . . ?

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
C3 C1 C2 B7 -146.0(4) . . . . ?
B6 C1 C2 B7 -39.7(4) . . . . ?
B4 C1 C2 B7 67.0(5) . . . . ?
B5 C1 C2 B7 -1.6(6) . . . . ?
B3 C1 C2 B7 105.3(5) . . . . ?
C3 C1 C2 B8 147.5(4) . . . . ?
B6 C1 C2 B8 -106.2(5) . . . . ?
B4 C1 C2 B8 0.4(6) . . . . ?
B5 C1 C2 B8 -68.2(5) . . . . ?
B3 C1 C2 B8 38.8(4) . . . . ?
C3 C1 C2 B6 -106.3(5) . . . . ?
B4 C1 C2 B6 106.7(5) . . . . ?
B5 C1 C2 B6 38.1(4) . . . . ?
B3 C1 C2 B6 145.0(4) . . . . ?
C3 C1 C2 B3 108.7(5) . . . . ?
B6 C1 C2 B3 -145.0(4) . . . . ?
B4 C1 C2 B3 -38.3(4) . . . . ?
B5 C1 C2 B3 -106.9(5) . . . . ?
C3 C1 C2 Ir1 -0.3(5) . . . . ?
B6 C1 C2 Ir1 106.0(4) . . . . ?
B4 C1 C2 Ir1 -147.3(4) . . . . ?
B5 C1 C2 Ir1 144.1(4) . . . . ?
B3 C1 C2 Ir1 -109.0(4) . . . . ?
C3 C1 B3 C2 -106.0(5) . . . . ?
B6 C1 B3 C2 33.9(4) . . . . ?
B4 C1 B3 C2 140.3(4) . . . . ?
B5 C1 B3 C2 104.2(5) . . . . ?
C3 C1 B3 B9 153.9(5) . . . . ?
B6 C1 B3 B9 -66.2(6) . . . . ?
C2 C1 B3 B9 -100.1(5) . . . . ?
B4 C1 B3 B9 40.3(5) . . . . ?
B5 C1 B3 B9 4.1(6) . . . . ?
C3 C1 B3 B4 113.7(5) . . . . ?
B6 C1 B3 B4 -106.4(5) . . . . ?
C2 C1 B3 B4 -140.3(4) . . . . ?
B5 C1 B3 B4 -36.1(5) . . . . ?
C3 C1 B3 B8 -142.8(5) . . . . ?
B6 C1 B3 B8 -2.9(6) . . . . ?
C2 C1 B3 B8 -36.8(4) . . . . ?
B4 C1 B3 B8 103.5(5) . . . . ?
B5 C1 B3 B8 67.4(6) . . . . ?
B7 C2 B3 C1 -97.7(4) . . . . ?
B8 C2 B3 C1 -137.1(5) . . . . ?
B6 C2 B3 C1 -31.5(4) . . . . ?
Ir1 C2 B3 C1 105.1(4) . . . . ?
C1 C2 B3 B9 97.5(5) . . . . ?
B7 C2 B3 B9 -0.3(6) . . . . ?
B8 C2 B3 B9 -39.6(4) . . . . ?
B6 C2 B3 B9 66.0(5) . . . . ?
Ir1 C2 B3 B9 -157.4(4) . . . . ?
C1 C2 B3 B4 34.5(4) . . . . ?
B7 C2 B3 B4 -63.3(5) . . . . ?
B8 C2 B3 B4 -102.6(5) . . . . ?
B6 C2 B3 B4 2.9(5) . . . . ?
Ir1 C2 B3 B4 139.6(4) . . . . ?
C1 C2 B3 B8 137.1(5) . . . . ?
B7 C2 B3 B8 39.3(5) . . . . ?
B6 C2 B3 B8 105.6(5) . . . . ?
Ir1 C2 B3 B8 -117.8(4) . . . . ?
C3 C1 B4 B5 110.7(5) . . . . ?
B6 C1 B4 B5 -36.2(5) . . . . ?
C2 C1 B4 B5 -104.6(5) . . . . ?
B3 C1 B4 B5 -142.8(5) . . . . ?
C3 C1 B4 B3 -106.5(5) . . . . ?
B6 C1 B4 B3 106.7(5) . . . . ?
C2 C1 B4 B3 38.2(4) . . . . ?
B5 C1 B4 B3 142.8(5) . . . . ?
C3 C1 B4 B9 -146.5(5) . . . . ?
B6 C1 B4 B9 66.6(6) . . . . ?
C2 C1 B4 B9 -1.8(6) . . . . ?
B5 C1 B4 B9 102.8(5) . . . . ?
B3 C1 B4 B9 -40.1(5) . . . . ?
C3 C1 B4 B10 150.8(5) . . . . ?
B6 C1 B4 B10 3.9(6) . . . . ?
C2 C1 B4 B10 -64.6(6) . . . . ?
B5 C1 B4 B10 40.1(5) . . . . ?
B3 C1 B4 B10 -102.8(5) . . . . ?
C2 B3 B4 C1 -34.5(4) . . . . ?
B9 B3 B4 C1 -133.9(5) . . . . ?
B8 B3 B4 C1 -95.9(5) . . . . ?
C1 B3 B4 B5 33.1(4) . . . . ?
C2 B3 B4 B5 -1.4(6) . . . . ?
B9 B3 B4 B5 -100.8(6) . . . . ?
B8 B3 B4 B5 -62.8(6) . . . . ?
C1 B3 B4 B9 133.9(5) . . . . ?
C2 B3 B4 B9 99.4(5) . . . . ?
B8 B3 B4 B9 38.0(5) . . . . ?
C1 B3 B4 B10 96.5(5) . . . . ?
C2 B3 B4 B10 62.0(6) . . . . ?
B9 B3 B4 B10 -37.4(5) . . . . ?
B8 B3 B4 B10 0.6(6) . . . . ?
C3 C1 B5 B4 -112.3(5) . . . . ?
B6 C1 B5 B4 143.1(5) . . . . ?
C2 C1 B5 B4 105.5(5) . . . . ?
B3 C1 B5 B4 36.3(5) . . . . ?
C3 C1 B5 B10 -152.9(5) . . . . ?
B6 C1 B5 B10 102.4(5) . . . . ?
C2 C1 B5 B10 64.9(6) . . . . ?
B4 C1 B5 B10 -40.6(5) . . . . ?
B3 C1 B5 B10 -4.3(6) . . . . ?
C3 C1 B5 B6 104.7(5) . . . . ?
C2 C1 B5 B6 -37.5(4) . . . . ?
B4 C1 B5 B6 -143.1(5) . . . . ?
B3 C1 B5 B6 -106.8(5) . . . . ?
C3 C1 B5 B11 144.2(5) . . . . ?
B6 C1 B5 B11 39.5(5) . . . . ?
C2 C1 B5 B11 2.0(6) . . . . ?
B4 C1 B5 B11 -103.5(6) . . . . ?
B3 C1 B5 B11 -67.2(6) . . . . ?
B3 B4 B5 C1 -33.0(4) . . . . ?
B9 B4 B5 C1 -96.4(5) . . . . ?
B10 B4 B5 C1 -133.9(5) . . . . ?
C1 B4 B5 B10 133.9(5) . . . . ?
B3 B4 B5 B10 100.8(5) . . . . ?
B9 B4 B5 B10 37.4(5) . . . . ?
C1 B4 B5 B6 32.4(4) . . . . ?
B3 B4 B5 B6 -0.6(6) . . . . ?
B9 B4 B5 B6 -64.0(5) . . . . ?
B10 B4 B5 B6 -101.5(5) . . . . ?
C1 B4 B5 B11 96.0(5) . . . . ?
B3 B4 B5 B11 63.0(6) . . . . ?
B9 B4 B5 B11 -0.4(6) . . . . ?
B10 B4 B5 B11 -37.9(5) . . . . ?
C3 C1 B6 C2 106.4(5) . . . . ?
B4 C1 B6 C2 -104.5(5) . . . . ?
B5 C1 B6 C2 -140.4(5) . . . . ?
B3 C1 B6 C2 -34.2(4) . . . . ?
C3 C1 B6 B7 144.3(4) . . . . ?
C2 C1 B6 B7 37.8(4) . . . . ?
B4 C1 B6 B7 -66.7(5) . . . . ?
B5 C1 B6 B7 -102.6(5) . . . . ?
B3 C1 B6 B7 3.6(6) . . . . ?
C3 C1 B6 B5 -113.1(5) . . . . ?
C2 C1 B6 B5 140.4(5) . . . . ?
B4 C1 B6 B5 35.9(5) . . . . ?
B3 C1 B6 B5 106.2(5) . . . . ?
C3 C1 B6 B11 -152.8(4) . . . . ?
C2 C1 B6 B11 100.7(5) . . . . ?
B4 C1 B6 B11 -3.8(6) . . . . ?
B5 C1 B6 B11 -39.7(5) . . . . ?
B3 C1 B6 B11 66.5(6) . . . . ?
B7 C2 B6 C1 136.1(5) . . . . ?
B8 C2 B6 C1 97.6(5) . . . . ?
B3 C2 B6 C1 31.5(4) . . . . ?
Ir1 C2 B6 C1 -106.3(4) . . . . ?
C1 C2 B6 B7 -136.1(5) . . . . ?
B8 C2 B6 B7 -38.5(5) . . . . ?
B3 C2 B6 B7 -104.6(5) . . . . ?
Ir1 C2 B6 B7 117.6(4) . . . . ?
C1 C2 B6 B5 -34.8(4) . . . . ?
B7 C2 B6 B5 101.2(5) . . . . ?
B8 C2 B6 B5 62.8(5) . . . . ?
B3 C2 B6 B5 -3.4(5) . . . . ?
Ir1 C2 B6 B5 -141.2(4) . . . . ?
C1 C2 B6 B11 -98.0(5) . . . . ?
B7 C2 B6 B11 38.0(5) . . . . ?
B8 C2 B6 B11 -0.4(6) . . . . ?
B3 C2 B6 B11 -66.6(5) . . . . ?
Ir1 C2 B6 B11 155.6(4) . . . . ?
B4 B5 B6 C1 -32.5(4) . . . . ?
B10 B5 B6 C1 -96.8(5) . . . . ?
B11 B5 B6 C1 -134.7(5) . . . . ?
C1 B5 B6 C2 35.0(4) . . . . ?
B4 B5 B6 C2 2.4(6) . . . . ?
B10 B5 B6 C2 -61.8(5) . . . . ?
B11 B5 B6 C2 -99.7(5) . . . . ?
C1 B5 B6 B7 96.9(5) . . . . ?
B4 B5 B6 B7 64.4(5) . . . . ?
B10 B5 B6 B7 0.1(6) . . . . ?
B11 B5 B6 B7 -37.8(5) . . . . ?
C1 B5 B6 B11 134.7(5) . . . . ?
B4 B5 B6 B11 102.1(6) . . . . ?
B10 B5 B6 B11 37.9(5) . . . . ?
C1 C2 B7 B6 38.6(4) . . . . ?
B8 C2 B7 B6 139.9(5) . . . . ?
B3 C2 B7 B6 101.4(5) . . . . ?
Ir1 C2 B7 B6 -103.3(5) . . . . ?
C1 C2 B7 B12 -62.1(6) . . . . ?
B8 C2 B7 B12 39.3(5) . . . . ?
B6 C2 B7 B12 -100.7(5) . . . . ?
B3 C2 B7 B12 0.7(6) . . . . ?
Ir1 C2 B7 B12 156.1(4) . . . . ?
C1 C2 B7 B11 0.5(6) . . . . ?
B8 C2 B7 B11 101.9(6) . . . . ?
B6 C2 B7 B11 -38.1(5) . . . . ?
B3 C2 B7 B11 63.3(6) . . . . ?
Ir1 C2 B7 B11 -141.3(4) . . . . ?
C1 C2 B7 B8 -101.3(5) . . . . ?
B6 C2 B7 B8 -139.9(5) . . . . ?
B3 C2 B7 B8 -38.5(4) . . . . ?
Ir1 C2 B7 B8 116.8(5) . . . . ?
C1 B6 B7 C2 -38.1(4) . . . . ?
B5 B6 B7 C2 -99.7(5) . . . . ?
B11 B6 B7 C2 -137.3(5) . . . . ?
C1 B6 B7 B12 61.0(6) . . . . ?
C2 B6 B7 B12 99.1(5) . . . . ?
B5 B6 B7 B12 -0.6(6) . . . . ?
B11 B6 B7 B12 -38.2(5) . . . . ?
C1 B6 B7 B11 99.2(5) . . . . ?
C2 B6 B7 B11 137.3(5) . . . . ?
B5 B6 B7 B11 37.6(5) . . . . ?
C1 B6 B7 B8 -2.8(6) . . . . ?
C2 B6 B7 B8 35.3(4) . . . . ?
B5 B6 B7 B8 -64.4(5) . . . . ?
B11 B6 B7 B8 -102.0(5) . . . . ?
C1 C2 B8 B3 -37.7(4) . . . . ?
B7 C2 B8 B3 -138.7(5) . . . . ?
B6 C2 B8 B3 -100.9(5) . . . . ?
Ir1 C2 B8 B3 105.9(5) . . . . ?
C1 C2 B8 B7 100.9(4) . . . . ?
B6 C2 B8 B7 37.8(5) . . . . ?
B3 C2 B8 B7 138.7(5) . . . . ?
Ir1 C2 B8 B7 -115.4(5) . . . . ?
C1 C2 B8 B9 1.2(6) . . . . ?
B7 C2 B8 B9 -99.8(5) . . . . ?
B6 C2 B8 B9 -62.0(6) . . . . ?
B3 C2 B8 B9 38.9(5) . . . . ?
Ir1 C2 B8 B9 144.8(4) . . . . ?
C1 C2 B8 B12 62.7(5) . . . . ?
B7 C2 B8 B12 -38.2(5) . . . . ?
B6 C2 B8 B12 -0.4(6) . . . . ?
B3 C2 B8 B12 100.4(5) . . . . ?
Ir1 C2 B8 B12 -153.6(4) . . . . ?
C1 B3 B8 C2 36.9(4) . . . . ?
B9 B3 B8 C2 135.5(5) . . . . ?
B4 B3 B8 C2 97.9(5) . . . . ?
C1 B3 B8 B7 0.9(6) . . . . ?
C2 B3 B8 B7 -35.9(4) . . . . ?
B9 B3 B8 B7 99.6(5) . . . . ?
B4 B3 B8 B7 61.9(6) . . . . ?
C1 B3 B8 B9 -98.7(5) . . . . ?
C2 B3 B8 B9 -135.5(5) . . . . ?
B4 B3 B8 B9 -37.7(5) . . . . ?
C1 B3 B8 B12 -61.0(6) . . . . ?
C2 B3 B8 B12 -97.9(5) . . . . ?
B9 B3 B8 B12 37.7(5) . . . . ?
B4 B3 B8 B12 0.0(6) . . . . ?
B6 B7 B8 C2 -35.8(4) . . . . ?
B12 B7 B8 C2 -135.7(5) . . . . ?
B11 B7 B8 C2 -99.5(5) . . . . ?
C2 B7 B8 B3 37.0(4) . . . . ?
B6 B7 B8 B3 1.2(6) . . . . ?
B12 B7 B8 B3 -98.7(5) . . . . ?
B11 B7 B8 B3 -62.5(6) . . . . ?
C2 B7 B8 B9 99.2(5) . . . . ?
B6 B7 B8 B9 63.4(5) . . . . ?
B12 B7 B8 B9 -36.5(5) . . . . ?
B11 B7 B8 B9 -0.3(6) . . . . ?
C2 B7 B8 B12 135.7(5) . . . . ?
B6 B7 B8 B12 99.9(5) . . . . ?
B11 B7 B8 B12 36.2(5) . . . . ?
C1 B3 B9 B12 60.5(6) . . . . ?
C2 B3 B9 B12 -0.3(6) . . . . ?
B4 B3 B9 B12 99.7(6) . . . . ?
B8 B3 B9 B12 -38.6(5) . . . . ?
C1 B3 B9 B4 -39.3(4) . . . . ?
C2 B3 B9 B4 -100.0(5) . . . . ?
B8 B3 B9 B4 -138.3(5) . . . . ?
C1 B3 B9 B10 -2.2(7) . . . . ?
C2 B3 B9 B10 -62.9(6) . . . . ?
B4 B3 B9 B10 37.1(5) . . . . ?
B8 B3 B9 B10 -101.2(6) . . . . ?
C1 B3 B9 B8 99.0(5) . . . . ?
C2 B3 B9 B8 38.3(4) . . . . ?
B4 B3 B9 B8 138.3(5) . . . . ?
C1 B4 B9 B3 39.6(4) . . . . ?
B5 B4 B9 B3 101.3(5) . . . . ?
B10 B4 B9 B3 138.5(5) . . . . ?
C1 B4 B9 B12 -61.2(6) . . . . ?
B5 B4 B9 B12 0.6(6) . . . . ?
B3 B4 B9 B12 -100.8(5) . . . . ?
B10 B4 B9 B12 37.7(5) . . . . ?
C1 B4 B9 B10 -98.9(5) . . . . ?
B5 B4 B9 B10 -37.1(5) . . . . ?
B3 B4 B9 B10 -138.5(5) . . . . ?
C1 B4 B9 B8 2.5(7) . . . . ?
B5 B4 B9 B8 64.2(6) . . . . ?
B3 B4 B9 B8 -37.1(5) . . . . ?
B10 B4 B9 B8 101.4(6) . . . . ?
C2 B8 B9 B3 -39.5(4) . . . . ?
B7 B8 B9 B3 -100.4(5) . . . . ?
B12 B8 B9 B3 -136.8(5) . . . . ?
C2 B8 B9 B12 97.4(5) . . . . ?
B3 B8 B9 B12 136.8(5) . . . . ?
B7 B8 B9 B12 36.5(5) . . . . ?
C2 B8 B9 B4 -2.3(7) . . . . ?
B3 B8 B9 B4 37.2(5) . . . . ?
B7 B8 B9 B4 -63.2(6) . . . . ?
B12 B8 B9 B4 -99.6(6) . . . . ?
C2 B8 B9 B10 61.0(6) . . . . ?
B3 B8 B9 B10 100.5(5) . . . . ?
B7 B8 B9 B10 0.1(6) . . . . ?
B12 B8 B9 B10 -36.3(5) . . . . ?
C1 B5 B10 B12 -60.5(6) . . . . ?
B4 B5 B10 B12 -100.1(6) . . . . ?
B6 B5 B10 B12 0.4(6) . . . . ?
B11 B5 B10 B12 38.1(5) . . . . ?
C1 B5 B10 B4 39.6(4) . . . . ?
B6 B5 B10 B4 100.5(5) . . . . ?
B11 B5 B10 B4 138.2(5) . . . . ?
C1 B5 B10 B11 -98.6(5) . . . . ?
B4 B5 B10 B11 -138.2(5) . . . . ?
B6 B5 B10 B11 -37.7(4) . . . . ?
C1 B5 B10 B9 2.6(7) . . . . ?
B4 B5 B10 B9 -36.9(5) . . . . ?
B6 B5 B10 B9 63.5(6) . . . . ?
B11 B5 B10 B9 101.2(6) . . . . ?
C1 B4 B10 B5 -39.7(4) . . . . ?
B3 B4 B10 B5 -101.3(5) . . . . ?
B9 B4 B10 B5 -138.4(5) . . . . ?
C1 B4 B10 B12 60.6(6) . . . . ?
B5 B4 B10 B12 100.4(6) . . . . ?
B3 B4 B10 B12 -0.9(7) . . . . ?
B9 B4 B10 B12 -38.1(5) . . . . ?
C1 B4 B10 B11 -2.4(6) . . . . ?
B5 B4 B10 B11 37.4(5) . . . . ?
B3 B4 B10 B11 -63.9(6) . . . . ?
B9 B4 B10 B11 -101.0(6) . . . . ?
C1 B4 B10 B9 98.7(5) . . . . ?
B5 B4 B10 B9 138.4(5) . . . . ?
B3 B4 B10 B9 37.1(5) . . . . ?
B3 B9 B10 B5 -0.3(7) . . . . ?
B12 B9 B10 B5 -100.3(6) . . . . ?
B4 B9 B10 B5 36.9(5) . . . . ?
B8 B9 B10 B5 -63.5(6) . . . . ?
B3 B9 B10 B12 100.0(6) . . . . ?
B4 B9 B10 B12 137.1(5) . . . . ?
B8 B9 B10 B12 36.8(5) . . . . ?
B3 B9 B10 B4 -37.1(5) . . . . ?
B12 B9 B10 B4 -137.1(5) . . . . ?
B8 B9 B10 B4 -100.3(5) . . . . ?
B3 B9 B10 B11 63.2(6) . . . . ?
B12 B9 B10 B11 -36.8(5) . . . . ?
B4 B9 B10 B11 100.4(5) . . . . ?
B8 B9 B10 B11 0.0(6) . . . . ?
C1 B6 B11 B12 -60.7(6) . . . . ?
C2 B6 B11 B12 1.1(6) . . . . ?
B7 B6 B11 B12 38.3(5) . . . . ?
B5 B6 B11 B12 -99.8(6) . . . . ?
C1 B6 B11 B5 39.1(4) . . . . ?
C2 B6 B11 B5 100.9(5) . . . . ?
B7 B6 B11 B5 138.1(5) . . . . ?
C1 B6 B11 B7 -99.0(5) . . . . ?
C2 B6 B11 B7 -37.2(4) . . . . ?
B5 B6 B11 B7 -138.1(5) . . . . ?
C1 B6 B11 B10 2.0(6) . . . . ?
C2 B6 B11 B10 63.8(6) . . . . ?
B7 B6 B11 B10 101.0(6) . . . . ?
B5 B6 B11 B10 -37.1(5) . . . . ?
C1 B5 B11 B12 61.4(6) . . . . ?
B4 B5 B11 B12 0.1(6) . . . . ?
B10 B5 B11 B12 -37.8(5) . . . . ?
B6 B5 B11 B12 100.1(5) . . . . ?
C1 B5 B11 B6 -38.7(4) . . . . ?
B4 B5 B11 B6 -100.0(5) . . . . ?
B10 B5 B11 B6 -137.9(5) . . . . ?
C1 B5 B11 B7 -1.6(7) . . . . ?
B4 B5 B11 B7 -62.9(6) . . . . ?
B10 B5 B11 B7 -100.8(6) . . . . ?
B6 B5 B11 B7 37.1(5) . . . . ?
C1 B5 B11 B10 99.3(5) . . . . ?
B4 B5 B11 B10 38.0(4) . . . . ?
B6 B5 B11 B10 137.9(5) . . . . ?
C2 B7 B11 B12 -98.8(5) . . . . ?
B6 B7 B11 B12 -136.7(5) . . . . ?
B8 B7 B11 B12 -36.6(5) . . . . ?
C2 B7 B11 B6 38.0(4) . . . . ?
B12 B7 B11 B6 136.7(5) . . . . ?
B8 B7 B11 B6 100.1(5) . . . . ?
C2 B7 B11 B5 0.7(7) . . . . ?
B6 B7 B11 B5 -37.3(5) . . . . ?
B12 B7 B11 B5 99.5(6) . . . . ?
B8 B7 B11 B5 62.8(6) . . . . ?
C2 B7 B11 B10 -61.9(6) . . . . ?
B6 B7 B11 B10 -99.9(5) . . . . ?
B12 B7 B11 B10 36.9(5) . . . . ?
B8 B7 B11 B10 0.3(6) . . . . ?
B5 B10 B11 B12 137.1(5) . . . . ?
B4 B10 B11 B12 99.9(6) . . . . ?
B9 B10 B11 B12 36.8(5) . . . . ?
B5 B10 B11 B6 37.4(4) . . . . ?
B12 B10 B11 B6 -99.7(5) . . . . ?
B4 B10 B11 B6 0.3(7) . . . . ?
B9 B10 B11 B6 -62.8(6) . . . . ?
B12 B10 B11 B5 -137.1(5) . . . . ?
B4 B10 B11 B5 -37.1(4) . . . . ?
B9 B10 B11 B5 -100.2(5) . . . . ?
B5 B10 B11 B7 100.0(5) . . . . ?
B12 B10 B11 B7 -37.0(5) . . . . ?
B4 B10 B11 B7 62.9(6) . . . . ?
B9 B10 B11 B7 -0.2(6) . . . . ?
B5 B10 B12 B11 -38.2(5) . . . . ?
B4 B10 B12 B11 -100.9(5) . . . . ?
B9 B10 B12 B11 -138.8(5) . . . . ?
B5 B10 B12 B7 -0.8(7) . . . . ?
B4 B10 B12 B7 -63.4(7) . . . . ?
B11 B10 B12 B7 37.5(5) . . . . ?
B9 B10 B12 B7 -101.4(5) . . . . ?
B5 B10 B12 B9 100.6(5) . . . . ?
B4 B10 B12 B9 38.0(5) . . . . ?
B11 B10 B12 B9 138.8(5) . . . . ?
B5 B10 B12 B8 63.6(7) . . . . ?
B4 B10 B12 B8 0.9(7) . . . . ?
B11 B10 B12 B8 101.8(5) . . . . ?
B9 B10 B12 B8 -37.0(5) . . . . ?
B6 B11 B12 B10 100.5(5) . . . . ?
B5 B11 B12 B10 37.7(4) . . . . ?
B7 B11 B12 B10 138.5(5) . . . . ?
B6 B11 B12 B7 -38.0(5) . . . . ?
B5 B11 B12 B7 -100.9(5) . . . . ?
B10 B11 B12 B7 -138.5(5) . . . . ?
B6 B11 B12 B9 63.0(6) . . . . ?
B5 B11 B12 B9 0.2(6) . . . . ?
B7 B11 B12 B9 101.1(5) . . . . ?
B10 B11 B12 B9 -37.5(5) . . . . ?
B6 B11 B12 B8 -1.4(7) . . . . ?
B5 B11 B12 B8 -64.2(6) . . . . ?
B7 B11 B12 B8 36.6(5) . . . . ?
B10 B11 B12 B8 -101.9(6) . . . . ?
C2 B7 B12 B10 63.6(6) . . . . ?
B6 B7 B12 B10 0.8(7) . . . . ?
B11 B7 B12 B10 -37.6(5) . . . . ?
B8 B7 B12 B10 102.0(6) . . . . ?
C2 B7 B12 B11 101.2(5) . . . . ?
B6 B7 B12 B11 38.4(5) . . . . ?
B8 B7 B12 B11 139.6(5) . . . . ?
C2 B7 B12 B9 -0.9(7) . . . . ?
B6 B7 B12 B9 -63.7(6) . . . . ?
B11 B7 B12 B9 -102.1(6) . . . . ?
B8 B7 B12 B9 37.5(5) . . . . ?
C2 B7 B12 B8 -38.4(4) . . . . ?
B6 B7 B12 B8 -101.2(5) . . . . ?
B11 B7 B12 B8 -139.6(5) . . . . ?
B3 B9 B12 B10 -101.0(5) . . . . ?
B4 B9 B12 B10 -37.9(5) . . . . ?
B8 B9 B12 B10 -139.2(5) . . . . ?
B3 B9 B12 B11 -63.5(6) . . . . ?
B4 B9 B12 B11 -0.5(7) . . . . ?
B10 B9 B12 B11 37.4(5) . . . . ?
B8 B9 B12 B11 -101.8(5) . . . . ?
B3 B9 B12 B7 0.7(7) . . . . ?
B4 B9 B12 B7 63.8(6) . . . . ?
B10 B9 B12 B7 101.7(6) . . . . ?
B8 B9 B12 B7 -37.5(5) . . . . ?
B3 B9 B12 B8 38.3(5) . . . . ?
B4 B9 B12 B8 101.3(5) . . . . ?
B10 B9 B12 B8 139.2(5) . . . . ?
C2 B8 B12 B10 -63.5(6) . . . . ?
B3 B8 B12 B10 -0.6(7) . . . . ?
B7 B8 B12 B10 -101.3(6) . . . . ?
B9 B8 B12 B10 37.1(5) . . . . ?
C2 B8 B12 B11 1.1(7) . . . . ?
B3 B8 B12 B11 64.1(6) . . . . ?
B7 B8 B12 B11 -36.6(5) . . . . ?
B9 B8 B12 B11 101.8(6) . . . . ?
C2 B8 B12 B7 37.8(4) . . . . ?
B3 B8 B12 B7 100.7(5) . . . . ?
B9 B8 B12 B7 138.4(5) . . . . ?
C2 B8 B12 B9 -100.7(5) . . . . ?
B3 B8 B12 B9 -37.7(5) . . . . ?
B7 B8 B12 B9 -138.4(5) . . . . ?
C4 N1 C3 C1 -174.1(5) . . . . ?
C4 N1 C3 S1 7.8(8) . . . . ?
B6 C1 C3 N1 105.8(5) . . . . ?
C2 C1 C3 N1 174.9(4) . . . . ?
B4 C1 C3 N1 -41.0(7) . . . . ?
B5 C1 C3 N1 33.5(7) . . . . ?
B3 C1 C3 N1 -114.4(5) . . . . ?
B6 C1 C3 S1 -75.9(5) . . . . ?
C2 C1 C3 S1 -6.8(6) . . . . ?
B4 C1 C3 S1 137.4(4) . . . . ?
B5 C1 C3 S1 -148.2(4) . . . . ?
B3 C1 C3 S1 64.0(5) . . . . ?
Ir1 S1 C3 N1 -172.1(4) . . . . ?
Ir1 S1 C3 C1 9.7(4) . . . . ?
C3 N1 C4 C5 67.0(7) . . . . ?
C3 N1 C4 C9 -119.3(6) . . . . ?
C9 C4 C5 C6 -1.3(9) . . . . ?
N1 C4 C5 C6 172.4(5) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
C5 C6 C7 C8 0.4(12) . . . . ?
C6 C7 C8 C9 0.2(13) . . . . ?
C7 C8 C9 C4 -1.3(11) . . . . ?
C5 C4 C9 C8 1.8(9) . . . . ?
N1 C4 C9 C8 -172.0(6) . . . . ?
C19 C15 C16 C17 2.1(6) . . . . ?
C20 C15 C16 C17 -170.3(5) . . . . ?
Ir1 C15 C16 C17 60.3(4) . . . . ?
C19 C15 C16 C21 177.4(6) . . . . ?
C20 C15 C16 C21 4.9(9) . . . . ?
Ir1 C15 C16 C21 -124.4(6) . . . . ?
C19 C15 C16 Ir1 -58.2(4) . . . . ?
C20 C15 C16 Ir1 129.4(5) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C21 C16 C17 C18 -175.4(5) . . . . ?
Ir1 C16 C17 C18 62.9(4) . . . . ?
C15 C16 C17 C22 172.3(6) . . . . ?
C21 C16 C17 C22 -3.1(10) . . . . ?
Ir1 C16 C17 C22 -124.8(6) . . . . ?
C15 C16 C17 Ir1 -62.9(4) . . . . ?
C21 C16 C17 Ir1 121.7(6) . . . . ?
C16 C17 C18 C19 -2.1(6) . . . . ?
C22 C17 C18 C19 -174.5(6) . . . . ?
Ir1 C17 C18 C19 62.5(4) . . . . ?
C16 C17 C18 C23 173.6(5) . . . . ?
C22 C17 C18 C23 1.2(9) . . . . ?
Ir1 C17 C18 C23 -121.8(6) . . . . ?
C16 C17 C18 Ir1 -64.6(4) . . . . ?
C22 C17 C18 Ir1 123.0(6) . . . . ?
C17 C18 C19 C15 3.4(6) . . . . ?
C23 C18 C19 C15 -172.2(5) . . . . ?
Ir1 C18 C19 C15 65.7(4) . . . . ?
C17 C18 C19 C24 171.9(6) . . . . ?
C23 C18 C19 C24 -3.8(10) . . . . ?
Ir1 C18 C19 C24 -125.8(6) . . . . ?
C17 C18 C19 Ir1 -62.3(4) . . . . ?
C23 C18 C19 Ir1 122.1(6) . . . . ?
C16 C15 C19 C18 -3.4(6) . . . . ?
C20 C15 C19 C18 168.9(5) . . . . ?
Ir1 C15 C19 C18 -63.0(4) . . . . ?
C16 C15 C19 C24 -171.9(6) . . . . ?
C20 C15 C19 C24 0.4(10) . . . . ?
Ir1 C15 C19 C24 128.6(6) . . . . ?
C16 C15 C19 Ir1 59.5(4) . . . . ?
C20 C15 C19 Ir1 -128.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25 N1 0.98(4) 2.35(5) 3.236(8) 150(5) 3_665

_refine_diff_density_max         1.387
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.153

