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

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

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1518998'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H32 B10 Cl Ir N2 O'
_chemical_formula_weight         640.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   12.581(2)
_cell_length_b                   8.8767(16)
_cell_length_c                   23.861(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.600(3)
_cell_angle_gamma                90
_cell_volume                     2627.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8442
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.41

_exptl_crystal_description       sheet
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.200
_shelx_estimated_absorpt_T_min   0.126
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_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            18172
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.642
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5979
_reflns_number_gt                4940
_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-2013 (Sheldrick, 2013)'
_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)+(0.0531P)²] 
 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         5979
_refine_ls_number_parameters     317
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.21359(2) 0.82387(2) 0.38279(2) 0.03222(8) Uani 1 1 d . . . . .
Cl1 Cl 0.02693(9) 0.76121(17) 0.36350(6) 0.0535(3) Uani 1 1 d . . . . .
N1 N 0.2775(3) 0.5217(4) 0.43501(15) 0.0401(9) Uani 1 1 d . . . . .
N2 N 0.2579(3) 0.6024(4) 0.39009(15) 0.0340(8) Uani 1 1 d . . . . .
O1 O 0.3344(3) 0.2723(5) 0.20299(15) 0.0554(9) Uani 1 1 d . . . . .
C1 C 0.2578(4) 0.6026(5) 0.48432(18) 0.0364(10) Uani 1 1 d . . . . .
C2 C 0.1339(4) 0.6453(5) 0.4877(2) 0.0391(10) Uani 1 1 d . . . . .
H2 H 0.080(4) 0.611(5) 0.4611(18) 0.030(11) Uiso 1 1 d . . . . .
B3 B 0.1921(6) 0.5039(7) 0.5309(3) 0.0540(16) Uani 1 1 d . . . . .
H3 H 0.1694 0.3841 0.5275 0.065 Uiso 1 1 calc R U . . .
B4 B 0.3298(5) 0.5641(7) 0.5492(2) 0.0525(15) Uani 1 1 d . . . . .
H4 H 0.3966 0.4829 0.5578 0.063 Uiso 1 1 calc R U . . .
B5 B 0.3433(4) 0.7401(7) 0.5132(2) 0.0436(13) Uani 1 1 d . . . . .
H5 H 0.4196 0.7711 0.4996 0.052 Uiso 1 1 calc R U . . .
B6 B 0.2172(4) 0.7905(6) 0.4692(2) 0.0349(11) Uani 1 1 d . . . . .
B7 B 0.1214(5) 0.8135(6) 0.5174(3) 0.0455(14) Uani 1 1 d . . . . .
H7 H 0.0529 0.8911 0.5065 0.055 Uiso 1 1 calc R U . . .
B8 B 0.1081(6) 0.6405(7) 0.5547(3) 0.0498(15) Uani 1 1 d . . . . .
H8 H 0.0310 0.6091 0.5675 0.060 Uiso 1 1 calc R U . . .
B9 B 0.2348(6) 0.5952(7) 0.5961(2) 0.0535(15) Uani 1 1 d . . . . .
H9 H 0.2406 0.5343 0.6367 0.064 Uiso 1 1 calc R U . . .
B10 B 0.3278(6) 0.7391(8) 0.5860(3) 0.0568(16) Uani 1 1 d . . . . .
H10 H 0.3940 0.7714 0.6201 0.068 Uiso 1 1 calc R U . . .
B11 B 0.2583(5) 0.8746(7) 0.5372(2) 0.0466(14) Uani 1 1 d . . . . .
H11 H 0.2791 0.9950 0.5400 0.056 Uiso 1 1 calc R U . . .
B12 B 0.1932(6) 0.7843(7) 0.5888(3) 0.0534(15) Uani 1 1 d . . . . .
H12 H 0.1722 0.8472 0.6251 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2777(3) 0.5200(5) 0.34088(17) 0.0353(9) Uani 1 1 d . . . . .
C4 C 0.3687(4) 0.4311(6) 0.3436(2) 0.0455(12) Uani 1 1 d . . . . .
H4A H 0.4182 0.4260 0.3772 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3864(4) 0.3500(6) 0.2967(2) 0.0507(13) Uani 1 1 d . . . . .
H5A H 0.4485 0.2923 0.2981 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3100(4) 0.3555(6) 0.2469(2) 0.0442(11) Uani 1 1 d . . . . .
C7 C 0.2190(4) 0.4430(6) 0.2450(2) 0.0463(12) Uani 1 1 d . . . . .
H7A H 0.1681 0.4466 0.2119 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2033(4) 0.5249(6) 0.2917(2) 0.0429(11) Uani 1 1 d . . . . .
H8A H 0.1418 0.5841 0.2901 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2697(5) 0.2965(7) 0.1486(2) 0.0569(14) Uani 1 1 d . . . . .
H9A H 0.1975 0.2626 0.1494 0.085 Uiso 1 1 calc R U . . .
H9B H 0.2993 0.2411 0.1203 0.085 Uiso 1 1 calc R U . . .
H9C H 0.2688 0.4019 0.1396 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3556(4) 0.9396(6) 0.3628(2) 0.0483(13) Uani 1 1 d . . . . .
C11 C 0.2936(4) 0.9093(6) 0.3071(2) 0.0485(12) Uani 1 1 d . . . . .
C12 C 0.1967(4) 0.9814(7) 0.3048(2) 0.0551(14) Uani 1 1 d . . . . .
C13 C 0.1965(5) 1.0593(6) 0.3584(3) 0.0590(15) Uani 1 1 d . . . . .
C14 C 0.3004(5) 1.0393(6) 0.3914(2) 0.0500(13) Uani 1 1 d . . . . .
C15 C 0.4725(5) 0.8925(9) 0.3792(3) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.5165 0.9520 0.3584 0.119 Uiso 1 1 calc R U . . .
H15B H 0.4797 0.7879 0.3702 0.119 Uiso 1 1 calc R U . . .
H15C H 0.4953 0.9077 0.4192 0.119 Uiso 1 1 calc R U . . .
C16 C 0.3391(7) 0.8258(8) 0.2602(3) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.2811 0.7791 0.2349 0.126 Uiso 1 1 calc R U . . .
H16B H 0.3889 0.7500 0.2769 0.126 Uiso 1 1 calc R U . . .
H16C H 0.3756 0.8960 0.2394 0.126 Uiso 1 1 calc R U . . .
C17 C 0.1050(6) 0.9859(10) 0.2552(3) 0.111(3) Uani 1 1 d . U . . .
H17A H 0.1046 1.0816 0.2364 0.166 Uiso 1 1 calc R U . . .
H17B H 0.0379 0.9721 0.2687 0.166 Uiso 1 1 calc R U . . .
H17C H 0.1141 0.9069 0.2289 0.166 Uiso 1 1 calc R U . . .
C18 C 0.1118(7) 1.1651(8) 0.3721(5) 0.106(3) Uani 1 1 d . U . . .
H18A H 0.1322 1.2021 0.4102 0.159 Uiso 1 1 calc R U . . .
H18B H 0.0442 1.1129 0.3690 0.159 Uiso 1 1 calc R U . . .
H18C H 0.1045 1.2481 0.3459 0.159 Uiso 1 1 calc R U . . .
C19 C 0.3464(7) 1.1246(8) 0.4453(3) 0.089(3) Uani 1 1 d . U . . .
H19A H 0.3955 1.0608 0.4696 0.134 Uiso 1 1 calc R U . . .
H19B H 0.2888 1.1545 0.4647 0.134 Uiso 1 1 calc R U . . .
H19C H 0.3839 1.2125 0.4355 0.134 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 N2 2.043(4) . ?
Ir1 B6 2.076(5) . ?
Ir1 C13 2.170(5) . ?
Ir1 C10 2.182(5) . ?
Ir1 C14 2.194(5) . ?
Ir1 C12 2.310(5) . ?
Ir1 C11 2.336(5) . ?
Ir1 Cl1 2.3824(12) . ?
N1 N2 1.278(5) . ?
N1 C1 1.435(6) . ?
N2 C3 1.440(6) . ?
O1 C6 1.358(6) . ?
O1 C9 1.428(6) . ?
C1 C2 1.619(7) . ?
C1 B4 1.692(7) . ?
C1 B5 1.696(7) . ?
C1 B3 1.729(8) . ?
C1 B6 1.764(7) . ?
C2 B7 1.671(7) . ?
C2 B8 1.683(8) . ?
C2 B3 1.710(8) . ?
C2 B6 1.763(7) . ?
C2 H2 0.90(4) . ?
B3 B9 1.757(8) . ?
B3 B8 1.763(10) . ?
B3 B4 1.796(10) . ?
B3 H3 1.1000 . ?
B4 B10 1.788(9) . ?
B4 B9 1.791(9) . ?
B4 B5 1.804(9) . ?
B4 H4 1.1000 . ?
B5 B11 1.760(9) . ?
B5 B10 1.780(9) . ?
B5 B6 1.807(7) . ?
B5 H5 1.1000 . ?
B6 B11 1.782(7) . ?
B6 B7 1.810(8) . ?
B7 B11 1.793(9) . ?
B7 B8 1.796(8) . ?
B7 B12 1.810(9) . ?
B7 H7 1.1000 . ?
B8 B12 1.774(9) . ?
B8 B9 1.776(10) . ?
B8 H8 1.1000 . ?
B9 B12 1.758(10) . ?
B9 B10 1.776(10) . ?
B9 H9 1.1000 . ?
B10 B12 1.752(11) . ?
B10 B11 1.797(9) . ?
B10 H10 1.1000 . ?
B11 B12 1.779(9) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C3 C8 1.375(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.380(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(7) . ?
C7 C8 1.373(7) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C14 1.375(8) . ?
C10 C11 1.448(7) . ?
C10 C15 1.517(7) . ?
C11 C12 1.370(8) . ?
C11 C16 1.530(9) . ?
C12 C13 1.455(9) . ?
C12 C17 1.510(7) . ?
C13 C14 1.421(8) . ?
C13 C18 1.497(9) . ?
C14 C19 1.520(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
N2 Ir1 B6 79.50(18) . . ?
N2 Ir1 C13 164.35(19) . . ?
B6 Ir1 C13 112.9(2) . . ?
N2 Ir1 C10 104.50(18) . . ?
B6 Ir1 C10 113.69(19) . . ?
C13 Ir1 C10 62.4(2) . . ?
N2 Ir1 C14 134.93(19) . . ?
B6 Ir1 C14 95.9(2) . . ?
C13 Ir1 C14 38.0(2) . . ?
C10 Ir1 C14 36.6(2) . . ?
N2 Ir1 C12 129.67(19) . . ?
B6 Ir1 C12 150.5(2) . . ?
C13 Ir1 C12 37.7(2) . . ?
C10 Ir1 C12 60.44(18) . . ?
C14 Ir1 C12 61.7(2) . . ?
N2 Ir1 C11 103.40(17) . . ?
B6 Ir1 C11 150.84(19) . . ?
C13 Ir1 C11 61.1(2) . . ?
C10 Ir1 C11 37.20(18) . . ?
C14 Ir1 C11 61.2(2) . . ?
C12 Ir1 C11 34.29(19) . . ?
N2 Ir1 Cl1 92.16(11) . . ?
B6 Ir1 Cl1 90.92(14) . . ?
C13 Ir1 Cl1 97.03(16) . . ?
C10 Ir1 Cl1 152.17(13) . . ?
C14 Ir1 Cl1 132.89(16) . . ?
C12 Ir1 Cl1 91.75(13) . . ?
C11 Ir1 Cl1 117.69(13) . . ?
N2 N1 C1 111.8(4) . . ?
N1 N2 C3 111.3(4) . . ?
N1 N2 Ir1 128.5(3) . . ?
C3 N2 Ir1 120.1(3) . . ?
C6 O1 C9 116.8(4) . . ?
N1 C1 C2 117.2(4) . . ?
N1 C1 B4 120.6(4) . . ?
C2 C1 B4 112.0(4) . . ?
N1 C1 B5 120.6(4) . . ?
C2 C1 B5 111.2(4) . . ?
B4 C1 B5 64.3(3) . . ?
N1 C1 B3 116.1(4) . . ?
C2 C1 B3 61.3(3) . . ?
B4 C1 B3 63.3(4) . . ?
B5 C1 B3 116.2(4) . . ?
N1 C1 B6 112.9(3) . . ?
C2 C1 B6 62.6(3) . . ?
B4 C1 B6 118.0(4) . . ?
B5 C1 B6 62.9(3) . . ?
B3 C1 B6 117.2(4) . . ?
C1 C2 B7 112.9(4) . . ?
C1 C2 B8 112.3(4) . . ?
B7 C2 B8 64.8(3) . . ?
C1 C2 B3 62.5(3) . . ?
B7 C2 B3 117.5(4) . . ?
B8 C2 B3 62.6(4) . . ?
C1 C2 B6 62.7(3) . . ?
B7 C2 B6 63.5(3) . . ?
B8 C2 B6 118.2(4) . . ?
B3 C2 B6 118.3(4) . . ?
C1 C2 H2 120(3) . . ?
B7 C2 H2 119(3) . . ?
B8 C2 H2 115(3) . . ?
B3 C2 H2 112(3) . . ?
B6 C2 H2 119(3) . . ?
C2 B3 C1 56.2(3) . . ?
C2 B3 B9 103.4(4) . . ?
C1 B3 B9 103.1(4) . . ?
C2 B3 B8 58.0(3) . . ?
C1 B3 B8 103.6(4) . . ?
B9 B3 B8 60.6(4) . . ?
C2 B3 B4 103.1(4) . . ?
C1 B3 B4 57.3(3) . . ?
B9 B3 B4 60.5(4) . . ?
B8 B3 B4 108.8(4) . . ?
C2 B3 H3 125.8 . . ?
C1 B3 H3 126.0 . . ?
B9 B3 H3 123.2 . . ?
B8 B3 H3 121.8 . . ?
B4 B3 H3 122.2 . . ?
C1 B4 B10 103.0(4) . . ?
C1 B4 B9 103.2(4) . . ?
B10 B4 B9 59.5(4) . . ?
C1 B4 B3 59.3(3) . . ?
B10 B4 B3 106.6(5) . . ?
B9 B4 B3 58.7(4) . . ?
C1 B4 B5 57.9(3) . . ?
B10 B4 B5 59.4(3) . . ?
B9 B4 B5 106.8(4) . . ?
B3 B4 B5 107.8(4) . . ?
C1 B4 H4 125.4 . . ?
B10 B4 H4 123.4 . . ?
B9 B4 H4 123.5 . . ?
B3 B4 H4 121.7 . . ?
B5 B4 H4 121.9 . . ?
C1 B5 B11 104.0(4) . . ?
C1 B5 B10 103.2(4) . . ?
B11 B5 B10 61.0(4) . . ?
C1 B5 B4 57.7(3) . . ?
B11 B5 B4 108.8(4) . . ?
B10 B5 B4 59.8(3) . . ?
C1 B5 B6 60.4(3) . . ?
B11 B5 B6 59.9(3) . . ?
B10 B5 B6 109.9(4) . . ?
B4 B5 B6 110.4(4) . . ?
C1 B5 H5 125.8 . . ?
B11 B5 H5 122.3 . . ?
B10 B5 H5 122.2 . . ?
B4 B5 H5 120.9 . . ?
B6 B5 H5 119.4 . . ?
C2 B6 C1 54.7(3) . . ?
C2 B6 B11 100.0(4) . . ?
C1 B6 B11 100.4(3) . . ?
C2 B6 B5 100.1(4) . . ?
C1 B6 B5 56.7(3) . . ?
B11 B6 B5 58.7(3) . . ?
C2 B6 B7 55.8(3) . . ?
C1 B6 B7 100.2(3) . . ?
B11 B6 B7 59.9(3) . . ?
B5 B6 B7 105.8(4) . . ?
C2 B6 Ir1 115.9(3) . . ?
C1 B6 Ir1 107.2(3) . . ?
B11 B6 Ir1 143.1(3) . . ?
B5 B6 Ir1 118.9(4) . . ?
B7 B6 Ir1 135.1(3) . . ?
C2 B7 B11 103.2(4) . . ?
C2 B7 B8 58.0(3) . . ?
B11 B7 B8 107.0(5) . . ?
C2 B7 B6 60.7(3) . . ?
B11 B7 B6 59.3(3) . . ?
B8 B7 B6 110.2(4) . . ?
C2 B7 B12 101.8(4) . . ?
B11 B7 B12 59.2(3) . . ?
B8 B7 B12 58.9(3) . . ?
B6 B7 B12 107.5(4) . . ?
C2 B7 H7 125.8 . . ?
B11 B7 H7 123.6 . . ?
B8 B7 H7 121.3 . . ?
B6 B7 H7 119.9 . . ?
B12 B7 H7 124.1 . . ?
C2 B8 B3 59.4(3) . . ?
C2 B8 B12 102.8(4) . . ?
B3 B8 B12 107.1(5) . . ?
C2 B8 B9 103.8(5) . . ?
B3 B8 B9 59.6(4) . . ?
B12 B8 B9 59.4(4) . . ?
C2 B8 B7 57.3(3) . . ?
B3 B8 B7 108.6(4) . . ?
B12 B8 B7 60.9(4) . . ?
B9 B8 B7 108.7(5) . . ?
C2 B8 H8 126.0 . . ?
B3 B8 H8 121.2 . . ?
B12 B8 H8 123.2 . . ?
B9 B8 H8 122.6 . . ?
B7 B8 H8 120.8 . . ?
B3 B9 B12 108.1(4) . . ?
B3 B9 B8 59.9(4) . . ?
B12 B9 B8 60.3(4) . . ?
B3 B9 B10 108.8(4) . . ?
B12 B9 B10 59.4(4) . . ?
B8 B9 B10 108.2(4) . . ?
B3 B9 B4 60.8(4) . . ?
B12 B9 B4 107.7(4) . . ?
B8 B9 B4 108.5(4) . . ?
B10 B9 B4 60.2(4) . . ?
B3 B9 H9 121.2 . . ?
B12 B9 H9 122.1 . . ?
B8 B9 H9 121.5 . . ?
B10 B9 H9 121.6 . . ?
B4 B9 H9 121.4 . . ?
B12 B10 B9 59.8(4) . . ?
B12 B10 B5 107.4(4) . . ?
B9 B10 B5 108.5(4) . . ?
B12 B10 B4 108.1(4) . . ?
B9 B10 B4 60.3(4) . . ?
B5 B10 B4 60.7(3) . . ?
B12 B10 B11 60.2(4) . . ?
B9 B10 B11 108.0(4) . . ?
B5 B10 B11 59.0(3) . . ?
B4 B10 B11 107.9(4) . . ?
B12 B10 H10 121.9 . . ?
B9 B10 H10 121.5 . . ?
B5 B10 H10 121.9 . . ?
B4 B10 H10 121.3 . . ?
B11 B10 H10 122.1 . . ?
B5 B11 B12 107.1(5) . . ?
B5 B11 B6 61.3(3) . . ?
B12 B11 B6 110.1(4) . . ?
B5 B11 B7 108.5(4) . . ?
B12 B11 B7 60.9(4) . . ?
B6 B11 B7 60.8(3) . . ?
B5 B11 B10 60.0(4) . . ?
B12 B11 B10 58.7(4) . . ?
B6 B11 B10 110.3(4) . . ?
B7 B11 B10 108.1(4) . . ?
B5 B11 H11 121.8 . . ?
B12 B11 H11 121.9 . . ?
B6 B11 H11 119.5 . . ?
B7 B11 H11 121.2 . . ?
B10 B11 H11 121.7 . . ?
B10 B12 B9 60.8(4) . . ?
B10 B12 B8 109.3(5) . . ?
B9 B12 B8 60.4(4) . . ?
B10 B12 B11 61.2(4) . . ?
B9 B12 B11 109.6(5) . . ?
B8 B12 B11 108.6(4) . . ?
B10 B12 B7 109.3(4) . . ?
B9 B12 B7 108.9(4) . . ?
B8 B12 B7 60.1(3) . . ?
B11 B12 B7 59.9(3) . . ?
B10 B12 H12 120.5 . . ?
B9 B12 H12 120.9 . . ?
B8 B12 H12 121.4 . . ?
B11 B12 H12 121.1 . . ?
B7 B12 H12 121.4 . . ?
C8 C3 C4 119.9(4) . . ?
C8 C3 N2 119.6(4) . . ?
C4 C3 N2 120.4(4) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
O1 C6 C7 125.0(5) . . ?
O1 C6 C5 115.1(5) . . ?
C7 C6 C5 119.9(5) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C3 120.4(4) . . ?
C7 C8 H8A 119.8 . . ?
C3 C8 H8A 119.8 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C10 C11 109.7(5) . . ?
C14 C10 C15 126.7(5) . . ?
C11 C10 C15 122.4(6) . . ?
C14 C10 Ir1 72.2(3) . . ?
C11 C10 Ir1 77.2(3) . . ?
C15 C10 Ir1 127.4(4) . . ?
C12 C11 C10 106.8(5) . . ?
C12 C11 C16 129.4(6) . . ?
C10 C11 C16 123.5(6) . . ?
C12 C11 Ir1 71.8(3) . . ?
C10 C11 Ir1 65.6(3) . . ?
C16 C11 Ir1 132.1(4) . . ?
C11 C12 C13 108.6(4) . . ?
C11 C12 C17 127.1(6) . . ?
C13 C12 C17 124.3(6) . . ?
C11 C12 Ir1 73.9(3) . . ?
C13 C12 Ir1 65.9(3) . . ?
C17 C12 Ir1 127.1(4) . . ?
C14 C13 C12 107.0(5) . . ?
C14 C13 C18 125.4(7) . . ?
C12 C13 C18 126.6(7) . . ?
C14 C13 Ir1 71.9(3) . . ?
C12 C13 Ir1 76.3(3) . . ?
C18 C13 Ir1 126.0(4) . . ?
C10 C14 C13 107.4(5) . . ?
C10 C14 C19 126.1(6) . . ?
C13 C14 C19 126.3(6) . . ?
C10 C14 Ir1 71.2(3) . . ?
C13 C14 Ir1 70.1(3) . . ?
C19 C14 Ir1 128.8(4) . . ?
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 . . ?

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
C1 N1 N2 C3 -179.9(4) . . . . ?
C1 N1 N2 Ir1 4.1(5) . . . . ?
N2 N1 C1 C2 67.7(5) . . . . ?
N2 N1 C1 B4 -149.7(4) . . . . ?
N2 N1 C1 B5 -73.3(5) . . . . ?
N2 N1 C1 B3 137.3(4) . . . . ?
N2 N1 C1 B6 -2.2(5) . . . . ?
N1 C1 C2 B7 -143.4(4) . . . . ?
B4 C1 C2 B7 70.9(5) . . . . ?
B5 C1 C2 B7 1.0(5) . . . . ?
B3 C1 C2 B7 110.2(5) . . . . ?
B6 C1 C2 B7 -40.3(4) . . . . ?
N1 C1 C2 B8 145.7(4) . . . . ?
B4 C1 C2 B8 0.0(5) . . . . ?
B5 C1 C2 B8 -69.9(5) . . . . ?
B3 C1 C2 B8 39.2(4) . . . . ?
B6 C1 C2 B8 -111.2(4) . . . . ?
N1 C1 C2 B3 106.4(5) . . . . ?
B4 C1 C2 B3 -39.3(4) . . . . ?
B5 C1 C2 B3 -109.1(4) . . . . ?
B6 C1 C2 B3 -150.5(4) . . . . ?
N1 C1 C2 B6 -103.1(4) . . . . ?
B4 C1 C2 B6 111.2(4) . . . . ?
B5 C1 C2 B6 41.3(4) . . . . ?
B3 C1 C2 B6 150.5(4) . . . . ?
B7 C2 B3 C1 -103.0(5) . . . . ?
B8 C2 B3 C1 -138.8(4) . . . . ?
B6 C2 B3 C1 -29.8(4) . . . . ?
C1 C2 B3 B9 97.0(5) . . . . ?
B7 C2 B3 B9 -6.0(6) . . . . ?
B8 C2 B3 B9 -41.8(4) . . . . ?
B6 C2 B3 B9 67.1(6) . . . . ?
C1 C2 B3 B8 138.8(4) . . . . ?
B7 C2 B3 B8 35.8(5) . . . . ?
B6 C2 B3 B8 108.9(5) . . . . ?
C1 C2 B3 B4 34.6(4) . . . . ?
B7 C2 B3 B4 -68.4(6) . . . . ?
B8 C2 B3 B4 -104.2(5) . . . . ?
B6 C2 B3 B4 4.8(6) . . . . ?
N1 C1 B3 C2 -108.2(4) . . . . ?
B4 C1 B3 C2 138.9(4) . . . . ?
B5 C1 B3 C2 101.0(4) . . . . ?
B6 C1 B3 C2 29.5(4) . . . . ?
N1 C1 B3 B9 154.3(4) . . . . ?
C2 C1 B3 B9 -97.5(5) . . . . ?
B4 C1 B3 B9 41.4(4) . . . . ?
B5 C1 B3 B9 3.4(6) . . . . ?
B6 C1 B3 B9 -68.1(5) . . . . ?
N1 C1 B3 B8 -143.3(4) . . . . ?
C2 C1 B3 B8 -35.1(4) . . . . ?
B4 C1 B3 B8 103.9(5) . . . . ?
B5 C1 B3 B8 65.9(5) . . . . ?
B6 C1 B3 B8 -5.6(5) . . . . ?
N1 C1 B3 B4 112.9(5) . . . . ?
C2 C1 B3 B4 -138.9(4) . . . . ?
B5 C1 B3 B4 -38.0(4) . . . . ?
B6 C1 B3 B4 -109.5(4) . . . . ?
N1 C1 B4 B10 152.3(5) . . . . ?
C2 C1 B4 B10 -63.3(5) . . . . ?
B5 C1 B4 B10 40.4(4) . . . . ?
B3 C1 B4 B10 -101.8(5) . . . . ?
B6 C1 B4 B10 6.4(6) . . . . ?
N1 C1 B4 B9 -146.5(4) . . . . ?
C2 C1 B4 B9 -2.1(5) . . . . ?
B5 C1 B4 B9 101.7(4) . . . . ?
B3 C1 B4 B9 -40.5(4) . . . . ?
B6 C1 B4 B9 67.7(5) . . . . ?
N1 C1 B4 B3 -106.0(5) . . . . ?
C2 C1 B4 B3 38.4(4) . . . . ?
B5 C1 B4 B3 142.2(5) . . . . ?
B6 C1 B4 B3 108.2(5) . . . . ?
N1 C1 B4 B5 111.8(5) . . . . ?
C2 C1 B4 B5 -103.8(4) . . . . ?
B3 C1 B4 B5 -142.2(5) . . . . ?
B6 C1 B4 B5 -34.1(4) . . . . ?
C2 B3 B4 C1 -34.1(4) . . . . ?
B9 B3 B4 C1 -132.3(4) . . . . ?
B8 B3 B4 C1 -94.3(4) . . . . ?
C2 B3 B4 B10 61.5(5) . . . . ?
C1 B3 B4 B10 95.5(4) . . . . ?
B9 B3 B4 B10 -36.7(4) . . . . ?
B8 B3 B4 B10 1.2(5) . . . . ?
C2 B3 B4 B9 98.2(4) . . . . ?
C1 B3 B4 B9 132.3(4) . . . . ?
B8 B3 B4 B9 37.9(4) . . . . ?
C2 B3 B4 B5 -1.0(6) . . . . ?
C1 B3 B4 B5 33.0(4) . . . . ?
B9 B3 B4 B5 -99.2(5) . . . . ?
B8 B3 B4 B5 -61.3(5) . . . . ?
N1 C1 B5 B11 144.5(4) . . . . ?
C2 C1 B5 B11 1.4(5) . . . . ?
B4 C1 B5 B11 -103.6(5) . . . . ?
B3 C1 B5 B11 -66.0(5) . . . . ?
B6 C1 B5 B11 42.6(3) . . . . ?
N1 C1 B5 B10 -152.5(4) . . . . ?
C2 C1 B5 B10 64.4(5) . . . . ?
B4 C1 B5 B10 -40.7(4) . . . . ?
B3 C1 B5 B10 -3.1(6) . . . . ?
B6 C1 B5 B10 105.6(4) . . . . ?
N1 C1 B5 B4 -111.9(5) . . . . ?
C2 C1 B5 B4 105.1(4) . . . . ?
B3 C1 B5 B4 37.6(5) . . . . ?
B6 C1 B5 B4 146.3(4) . . . . ?
N1 C1 B5 B6 101.9(4) . . . . ?
C2 C1 B5 B6 -41.2(4) . . . . ?
B4 C1 B5 B6 -146.3(4) . . . . ?
B3 C1 B5 B6 -108.7(4) . . . . ?
B10 B4 B5 C1 -132.8(5) . . . . ?
B9 B4 B5 C1 -95.3(4) . . . . ?
B3 B4 B5 C1 -33.6(4) . . . . ?
C1 B4 B5 B11 95.0(4) . . . . ?
B10 B4 B5 B11 -37.8(4) . . . . ?
B9 B4 B5 B11 -0.3(5) . . . . ?
B3 B4 B5 B11 61.4(5) . . . . ?
C1 B4 B5 B10 132.8(5) . . . . ?
B9 B4 B5 B10 37.4(4) . . . . ?
B3 B4 B5 B10 99.2(5) . . . . ?
C1 B4 B5 B6 31.0(4) . . . . ?
B10 B4 B5 B6 -101.8(5) . . . . ?
B9 B4 B5 B6 -64.3(5) . . . . ?
B3 B4 B5 B6 -2.6(6) . . . . ?
B7 C2 B6 C1 138.3(4) . . . . ?
B8 C2 B6 C1 102.1(5) . . . . ?
B3 C2 B6 C1 29.8(4) . . . . ?
C1 C2 B6 B11 -95.7(4) . . . . ?
B7 C2 B6 B11 42.6(4) . . . . ?
B8 C2 B6 B11 6.4(6) . . . . ?
B3 C2 B6 B11 -65.9(5) . . . . ?
C1 C2 B6 B5 -35.9(3) . . . . ?
B7 C2 B6 B5 102.3(4) . . . . ?
B8 C2 B6 B5 66.1(5) . . . . ?
B3 C2 B6 B5 -6.2(5) . . . . ?
C1 C2 B6 B7 -138.3(4) . . . . ?
B8 C2 B6 B7 -36.2(5) . . . . ?
B3 C2 B6 B7 -108.5(5) . . . . ?
C1 C2 B6 Ir1 93.3(3) . . . . ?
B7 C2 B6 Ir1 -128.4(4) . . . . ?
B8 C2 B6 Ir1 -164.6(4) . . . . ?
B3 C2 B6 Ir1 123.1(4) . . . . ?
N1 C1 B6 C2 109.9(4) . . . . ?
B4 C1 B6 C2 -101.7(5) . . . . ?
B5 C1 B6 C2 -136.2(4) . . . . ?
B3 C1 B6 C2 -29.1(4) . . . . ?
N1 C1 B6 B11 -155.2(4) . . . . ?
C2 C1 B6 B11 94.9(4) . . . . ?
B4 C1 B6 B11 -6.8(5) . . . . ?
B5 C1 B6 B11 -41.3(4) . . . . ?
B3 C1 B6 B11 65.9(5) . . . . ?
N1 C1 B6 B5 -113.9(4) . . . . ?
C2 C1 B6 B5 136.2(4) . . . . ?
B4 C1 B6 B5 34.5(5) . . . . ?
B3 C1 B6 B5 107.2(4) . . . . ?
N1 C1 B6 B7 143.9(4) . . . . ?
C2 C1 B6 B7 34.0(3) . . . . ?
B4 C1 B6 B7 -67.7(5) . . . . ?
B5 C1 B6 B7 -102.3(4) . . . . ?
B3 C1 B6 B7 4.9(5) . . . . ?
N1 C1 B6 Ir1 -0.1(4) . . . . ?
C2 C1 B6 Ir1 -110.0(3) . . . . ?
B4 C1 B6 Ir1 148.3(4) . . . . ?
B5 C1 B6 Ir1 113.8(4) . . . . ?
B3 C1 B6 Ir1 -139.0(3) . . . . ?
C1 B5 B6 C2 35.0(3) . . . . ?
B11 B5 B6 C2 -95.6(4) . . . . ?
B10 B5 B6 C2 -59.3(5) . . . . ?
B4 B5 B6 C2 4.9(5) . . . . ?
B11 B5 B6 C1 -130.6(4) . . . . ?
B10 B5 B6 C1 -94.2(4) . . . . ?
B4 B5 B6 C1 -30.1(4) . . . . ?
C1 B5 B6 B11 130.6(4) . . . . ?
B10 B5 B6 B11 36.4(4) . . . . ?
B4 B5 B6 B11 100.5(5) . . . . ?
C1 B5 B6 B7 92.0(4) . . . . ?
B11 B5 B6 B7 -38.6(4) . . . . ?
B10 B5 B6 B7 -2.2(5) . . . . ?
B4 B5 B6 B7 62.0(5) . . . . ?
C1 B5 B6 Ir1 -92.3(4) . . . . ?
B11 B5 B6 Ir1 137.1(4) . . . . ?
B10 B5 B6 Ir1 173.5(3) . . . . ?
B4 B5 B6 Ir1 -122.4(4) . . . . ?
C1 C2 B7 B11 -2.9(5) . . . . ?
B8 C2 B7 B11 102.0(5) . . . . ?
B3 C2 B7 B11 66.9(5) . . . . ?
B6 C2 B7 B11 -42.9(3) . . . . ?
C1 C2 B7 B8 -104.9(5) . . . . ?
B3 C2 B7 B8 -35.0(5) . . . . ?
B6 C2 B7 B8 -144.8(4) . . . . ?
C1 C2 B7 B6 40.0(4) . . . . ?
B8 C2 B7 B6 144.8(4) . . . . ?
B3 C2 B7 B6 109.8(5) . . . . ?
C1 C2 B7 B12 -63.7(5) . . . . ?
B8 C2 B7 B12 41.2(4) . . . . ?
B3 C2 B7 B12 6.2(6) . . . . ?
B6 C2 B7 B12 -103.6(4) . . . . ?
C1 B6 B7 C2 -33.5(3) . . . . ?
B11 B6 B7 C2 -129.6(4) . . . . ?
B5 B6 B7 C2 -91.5(4) . . . . ?
Ir1 B6 B7 C2 93.8(5) . . . . ?
C2 B6 B7 B11 129.6(4) . . . . ?
C1 B6 B7 B11 96.1(4) . . . . ?
B5 B6 B7 B11 38.0(4) . . . . ?
Ir1 B6 B7 B11 -136.6(5) . . . . ?
C2 B6 B7 B8 31.3(4) . . . . ?
C1 B6 B7 B8 -2.2(5) . . . . ?
B11 B6 B7 B8 -98.3(5) . . . . ?
B5 B6 B7 B8 -60.2(5) . . . . ?
Ir1 B6 B7 B8 125.1(5) . . . . ?
C2 B6 B7 B12 93.9(4) . . . . ?
C1 B6 B7 B12 60.4(4) . . . . ?
B11 B6 B7 B12 -35.7(4) . . . . ?
B5 B6 B7 B12 2.4(5) . . . . ?
Ir1 B6 B7 B12 -172.3(4) . . . . ?
C1 C2 B8 B3 -39.2(4) . . . . ?
B7 C2 B8 B3 -145.0(5) . . . . ?
B6 C2 B8 B3 -109.2(5) . . . . ?
C1 C2 B8 B12 63.3(5) . . . . ?
B7 C2 B8 B12 -42.5(4) . . . . ?
B3 C2 B8 B12 102.5(5) . . . . ?
B6 C2 B8 B12 -6.7(6) . . . . ?
C1 C2 B8 B9 2.2(5) . . . . ?
B7 C2 B8 B9 -103.6(5) . . . . ?
B3 C2 B8 B9 41.4(4) . . . . ?
B6 C2 B8 B9 -67.8(5) . . . . ?
C1 C2 B8 B7 105.8(4) . . . . ?
B3 C2 B8 B7 145.0(5) . . . . ?
B6 C2 B8 B7 35.8(4) . . . . ?
C1 B3 B8 C2 34.3(3) . . . . ?
B9 B3 B8 C2 131.9(4) . . . . ?
B4 B3 B8 C2 94.0(4) . . . . ?
C2 B3 B8 B12 -95.0(4) . . . . ?
C1 B3 B8 B12 -60.7(5) . . . . ?
B9 B3 B8 B12 36.9(4) . . . . ?
B4 B3 B8 B12 -1.0(6) . . . . ?
C2 B3 B8 B9 -131.9(4) . . . . ?
C1 B3 B8 B9 -97.6(4) . . . . ?
B4 B3 B8 B9 -37.9(4) . . . . ?
C2 B3 B8 B7 -30.6(4) . . . . ?
C1 B3 B8 B7 3.7(6) . . . . ?
B9 B3 B8 B7 101.3(5) . . . . ?
B4 B3 B8 B7 63.4(5) . . . . ?
B11 B7 B8 C2 -95.2(5) . . . . ?
B6 B7 B8 C2 -32.3(4) . . . . ?
B12 B7 B8 C2 -131.1(5) . . . . ?
C2 B7 B8 B3 31.4(4) . . . . ?
B11 B7 B8 B3 -63.8(5) . . . . ?
B6 B7 B8 B3 -0.9(6) . . . . ?
B12 B7 B8 B3 -99.7(5) . . . . ?
C2 B7 B8 B12 131.1(5) . . . . ?
B11 B7 B8 B12 36.0(4) . . . . ?
B6 B7 B8 B12 98.8(5) . . . . ?
C2 B7 B8 B9 94.6(5) . . . . ?
B11 B7 B8 B9 -0.5(6) . . . . ?
B6 B7 B8 B9 62.3(5) . . . . ?
B12 B7 B8 B9 -36.5(4) . . . . ?
C2 B3 B9 B12 2.9(6) . . . . ?
C1 B3 B9 B12 60.8(6) . . . . ?
B8 B3 B9 B12 -37.5(4) . . . . ?
B4 B3 B9 B12 100.6(5) . . . . ?
C2 B3 B9 B8 40.5(4) . . . . ?
C1 B3 B9 B8 98.3(4) . . . . ?
B4 B3 B9 B8 138.1(4) . . . . ?
C2 B3 B9 B10 -60.1(6) . . . . ?
C1 B3 B9 B10 -2.2(6) . . . . ?
B8 B3 B9 B10 -100.6(5) . . . . ?
B4 B3 B9 B10 37.5(5) . . . . ?
C2 B3 B9 B4 -97.6(4) . . . . ?
C1 B3 B9 B4 -39.8(4) . . . . ?
B8 B3 B9 B4 -138.1(4) . . . . ?
C2 B8 B9 B3 -41.3(4) . . . . ?
B12 B8 B9 B3 -138.2(4) . . . . ?
B7 B8 B9 B3 -101.0(5) . . . . ?
C2 B8 B9 B12 96.9(4) . . . . ?
B3 B8 B9 B12 138.2(4) . . . . ?
B7 B8 B9 B12 37.2(4) . . . . ?
C2 B8 B9 B10 60.4(5) . . . . ?
B3 B8 B9 B10 101.7(5) . . . . ?
B12 B8 B9 B10 -36.5(4) . . . . ?
B7 B8 B9 B10 0.7(6) . . . . ?
C2 B8 B9 B4 -3.4(5) . . . . ?
B3 B8 B9 B4 37.9(4) . . . . ?
B12 B8 B9 B4 -100.2(5) . . . . ?
B7 B8 B9 B4 -63.1(5) . . . . ?
C1 B4 B9 B3 40.9(4) . . . . ?
B10 B4 B9 B3 138.3(5) . . . . ?
B5 B4 B9 B3 100.9(4) . . . . ?
C1 B4 B9 B12 -60.4(5) . . . . ?
B10 B4 B9 B12 37.1(4) . . . . ?
B3 B4 B9 B12 -101.3(5) . . . . ?
B5 B4 B9 B12 -0.3(5) . . . . ?
C1 B4 B9 B8 3.3(5) . . . . ?
B10 B4 B9 B8 100.8(5) . . . . ?
B3 B4 B9 B8 -37.5(4) . . . . ?
B5 B4 B9 B8 63.4(5) . . . . ?
C1 B4 B9 B10 -97.5(4) . . . . ?
B3 B4 B9 B10 -138.3(5) . . . . ?
B5 B4 B9 B10 -37.4(4) . . . . ?
B3 B9 B10 B12 100.4(5) . . . . ?
B8 B9 B10 B12 36.9(4) . . . . ?
B4 B9 B10 B12 138.2(4) . . . . ?
B3 B9 B10 B5 0.6(7) . . . . ?
B12 B9 B10 B5 -99.8(5) . . . . ?
B8 B9 B10 B5 -62.9(6) . . . . ?
B4 B9 B10 B5 38.4(4) . . . . ?
B3 B9 B10 B4 -37.8(4) . . . . ?
B12 B9 B10 B4 -138.2(4) . . . . ?
B8 B9 B10 B4 -101.3(5) . . . . ?
B3 B9 B10 B11 63.0(6) . . . . ?
B12 B9 B10 B11 -37.4(4) . . . . ?
B8 B9 B10 B11 -0.5(6) . . . . ?
B4 B9 B10 B11 100.8(5) . . . . ?
C1 B5 B10 B12 -61.8(5) . . . . ?
B11 B5 B10 B12 37.1(4) . . . . ?
B4 B5 B10 B12 -101.4(5) . . . . ?
B6 B5 B10 B12 1.2(6) . . . . ?
C1 B5 B10 B9 1.4(6) . . . . ?
B11 B5 B10 B9 100.3(5) . . . . ?
B4 B5 B10 B9 -38.2(4) . . . . ?
B6 B5 B10 B9 64.4(6) . . . . ?
C1 B5 B10 B4 39.6(4) . . . . ?
B11 B5 B10 B4 138.5(4) . . . . ?
B6 B5 B10 B4 102.6(4) . . . . ?
C1 B5 B10 B11 -98.9(4) . . . . ?
B4 B5 B10 B11 -138.5(4) . . . . ?
B6 B5 B10 B11 -35.9(4) . . . . ?
C1 B4 B10 B12 60.6(5) . . . . ?
B9 B4 B10 B12 -37.3(4) . . . . ?
B3 B4 B10 B12 -0.9(6) . . . . ?
B5 B4 B10 B12 100.2(5) . . . . ?
C1 B4 B10 B9 97.9(5) . . . . ?
B3 B4 B10 B9 36.3(4) . . . . ?
B5 B4 B10 B9 137.5(4) . . . . ?
C1 B4 B10 B5 -39.7(4) . . . . ?
B9 B4 B10 B5 -137.5(4) . . . . ?
B3 B4 B10 B5 -101.2(4) . . . . ?
C1 B4 B10 B11 -3.0(6) . . . . ?
B9 B4 B10 B11 -100.9(5) . . . . ?
B3 B4 B10 B11 -64.5(5) . . . . ?
B5 B4 B10 B11 36.6(4) . . . . ?
C1 B5 B11 B12 61.1(5) . . . . ?
B10 B5 B11 B12 -36.4(4) . . . . ?
B4 B5 B11 B12 0.9(5) . . . . ?
B6 B5 B11 B12 104.0(4) . . . . ?
C1 B5 B11 B6 -42.9(3) . . . . ?
B10 B5 B11 B6 -140.4(4) . . . . ?
B4 B5 B11 B6 -103.2(4) . . . . ?
C1 B5 B11 B7 -3.2(5) . . . . ?
B10 B5 B11 B7 -100.7(5) . . . . ?
B4 B5 B11 B7 -63.5(5) . . . . ?
B6 B5 B11 B7 39.7(4) . . . . ?
C1 B5 B11 B10 97.5(4) . . . . ?
B4 B5 B11 B10 37.3(4) . . . . ?
B6 B5 B11 B10 140.4(4) . . . . ?
C2 B6 B11 B5 95.8(4) . . . . ?
C1 B6 B11 B5 40.2(3) . . . . ?
B7 B6 B11 B5 136.1(4) . . . . ?
Ir1 B6 B11 B5 -97.8(6) . . . . ?
C2 B6 B11 B12 -3.2(5) . . . . ?
C1 B6 B11 B12 -58.8(5) . . . . ?
B5 B6 B11 B12 -99.0(5) . . . . ?
B7 B6 B11 B12 37.1(4) . . . . ?
Ir1 B6 B11 B12 163.2(5) . . . . ?
C2 B6 B11 B7 -40.3(3) . . . . ?
C1 B6 B11 B7 -95.9(4) . . . . ?
B5 B6 B11 B7 -136.1(4) . . . . ?
Ir1 B6 B11 B7 126.2(6) . . . . ?
C2 B6 B11 B10 59.7(5) . . . . ?
C1 B6 B11 B10 4.1(5) . . . . ?
B5 B6 B11 B10 -36.1(4) . . . . ?
B7 B6 B11 B10 100.0(5) . . . . ?
Ir1 B6 B11 B10 -133.8(5) . . . . ?
C2 B7 B11 B5 3.7(5) . . . . ?
B8 B7 B11 B5 63.8(5) . . . . ?
B6 B7 B11 B5 -39.9(4) . . . . ?
B12 B7 B11 B5 99.7(5) . . . . ?
C2 B7 B11 B12 -96.0(4) . . . . ?
B8 B7 B11 B12 -35.9(4) . . . . ?
B6 B7 B11 B12 -139.6(4) . . . . ?
C2 B7 B11 B6 43.6(4) . . . . ?
B8 B7 B11 B6 103.8(4) . . . . ?
B12 B7 B11 B6 139.6(4) . . . . ?
C2 B7 B11 B10 -59.9(5) . . . . ?
B8 B7 B11 B10 0.2(6) . . . . ?
B6 B7 B11 B10 -103.6(5) . . . . ?
B12 B7 B11 B10 36.1(4) . . . . ?
B12 B10 B11 B5 -138.4(4) . . . . ?
B9 B10 B11 B5 -101.2(5) . . . . ?
B4 B10 B11 B5 -37.4(4) . . . . ?
B9 B10 B11 B12 37.2(4) . . . . ?
B5 B10 B11 B12 138.4(4) . . . . ?
B4 B10 B11 B12 101.0(5) . . . . ?
B12 B10 B11 B6 -101.8(5) . . . . ?
B9 B10 B11 B6 -64.6(6) . . . . ?
B5 B10 B11 B6 36.6(4) . . . . ?
B4 B10 B11 B6 -0.8(6) . . . . ?
B12 B10 B11 B7 -37.0(4) . . . . ?
B9 B10 B11 B7 0.2(6) . . . . ?
B5 B10 B11 B7 101.4(4) . . . . ?
B4 B10 B11 B7 64.0(6) . . . . ?
B5 B10 B12 B9 101.7(5) . . . . ?
B4 B10 B12 B9 37.5(4) . . . . ?
B11 B10 B12 B9 138.2(4) . . . . ?
B9 B10 B12 B8 -37.2(4) . . . . ?
B5 B10 B12 B8 64.5(6) . . . . ?
B4 B10 B12 B8 0.4(6) . . . . ?
B11 B10 B12 B8 101.1(5) . . . . ?
B9 B10 B12 B11 -138.2(4) . . . . ?
B5 B10 B12 B11 -36.6(4) . . . . ?
B4 B10 B12 B11 -100.7(4) . . . . ?
B9 B10 B12 B7 -101.3(4) . . . . ?
B5 B10 B12 B7 0.3(6) . . . . ?
B4 B10 B12 B7 -63.8(5) . . . . ?
B11 B10 B12 B7 36.9(4) . . . . ?
B3 B9 B12 B10 -101.6(5) . . . . ?
B8 B9 B12 B10 -139.0(5) . . . . ?
B4 B9 B12 B10 -37.4(4) . . . . ?
B3 B9 B12 B8 37.4(4) . . . . ?
B10 B9 B12 B8 139.0(5) . . . . ?
B4 B9 B12 B8 101.6(5) . . . . ?
B3 B9 B12 B11 -63.4(6) . . . . ?
B8 B9 B12 B11 -100.7(5) . . . . ?
B10 B9 B12 B11 38.3(4) . . . . ?
B4 B9 B12 B11 0.9(6) . . . . ?
B3 B9 B12 B7 0.5(6) . . . . ?
B8 B9 B12 B7 -36.9(4) . . . . ?
B10 B9 B12 B7 102.1(5) . . . . ?
B4 B9 B12 B7 64.7(5) . . . . ?
C2 B8 B12 B10 -61.2(5) . . . . ?
B3 B8 B12 B10 0.4(6) . . . . ?
B9 B8 B12 B10 37.4(4) . . . . ?
B7 B8 B12 B10 -101.7(5) . . . . ?
C2 B8 B12 B9 -98.6(5) . . . . ?
B3 B8 B12 B9 -37.0(4) . . . . ?
B7 B8 B12 B9 -139.1(5) . . . . ?
C2 B8 B12 B11 3.9(6) . . . . ?
B3 B8 B12 B11 65.5(6) . . . . ?
B9 B8 B12 B11 102.4(5) . . . . ?
B7 B8 B12 B11 -36.7(4) . . . . ?
C2 B8 B12 B7 40.5(4) . . . . ?
B3 B8 B12 B7 102.1(5) . . . . ?
B9 B8 B12 B7 139.1(5) . . . . ?
B5 B11 B12 B10 37.0(4) . . . . ?
B6 B11 B12 B10 102.0(5) . . . . ?
B7 B11 B12 B10 139.1(4) . . . . ?
B5 B11 B12 B9 -1.1(5) . . . . ?
B6 B11 B12 B9 63.9(6) . . . . ?
B7 B11 B12 B9 101.0(5) . . . . ?
B10 B11 B12 B9 -38.1(4) . . . . ?
B5 B11 B12 B8 -65.3(5) . . . . ?
B6 B11 B12 B8 -0.3(6) . . . . ?
B7 B11 B12 B8 36.7(4) . . . . ?
B10 B11 B12 B8 -102.3(5) . . . . ?
B5 B11 B12 B7 -102.1(4) . . . . ?
B6 B11 B12 B7 -37.1(4) . . . . ?
B10 B11 B12 B7 -139.1(4) . . . . ?
C2 B7 B12 B10 61.0(5) . . . . ?
B11 B7 B12 B10 -37.4(4) . . . . ?
B8 B7 B12 B10 101.7(5) . . . . ?
B6 B7 B12 B10 -1.7(5) . . . . ?
C2 B7 B12 B9 -3.7(6) . . . . ?
B11 B7 B12 B9 -102.2(5) . . . . ?
B8 B7 B12 B9 37.0(4) . . . . ?
B6 B7 B12 B9 -66.4(5) . . . . ?
C2 B7 B12 B8 -40.7(4) . . . . ?
B11 B7 B12 B8 -139.2(5) . . . . ?
B6 B7 B12 B8 -103.4(4) . . . . ?
C2 B7 B12 B11 98.5(5) . . . . ?
B8 B7 B12 B11 139.2(5) . . . . ?
B6 B7 B12 B11 35.7(4) . . . . ?
N1 N2 C3 C8 134.0(5) . . . . ?
Ir1 N2 C3 C8 -49.6(6) . . . . ?
N1 N2 C3 C4 -43.1(6) . . . . ?
Ir1 N2 C3 C4 133.2(4) . . . . ?
C8 C3 C4 C5 1.6(8) . . . . ?
N2 C3 C4 C5 178.7(5) . . . . ?
C3 C4 C5 C6 -1.7(8) . . . . ?
C9 O1 C6 C7 10.4(8) . . . . ?
C9 O1 C6 C5 -168.6(5) . . . . ?
C4 C5 C6 O1 179.9(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
O1 C6 C7 C8 -178.8(5) . . . . ?
C5 C6 C7 C8 0.1(8) . . . . ?
C6 C7 C8 C3 -0.3(8) . . . . ?
C4 C3 C8 C7 -0.5(8) . . . . ?
N2 C3 C8 C7 -177.7(5) . . . . ?
C14 C10 C11 C12 -5.2(6) . . . . ?
C15 C10 C11 C12 -173.3(5) . . . . ?
Ir1 C10 C11 C12 60.3(4) . . . . ?
C14 C10 C11 C16 168.9(5) . . . . ?
C15 C10 C11 C16 0.8(8) . . . . ?
Ir1 C10 C11 C16 -125.6(5) . . . . ?
C14 C10 C11 Ir1 -65.5(4) . . . . ?
C15 C10 C11 Ir1 126.4(5) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C16 C11 C12 C13 -173.0(6) . . . . ?
Ir1 C11 C12 C13 57.0(3) . . . . ?
C10 C11 C12 C17 178.9(5) . . . . ?
C16 C11 C12 C17 5.3(10) . . . . ?
Ir1 C11 C12 C17 -124.7(6) . . . . ?
C10 C11 C12 Ir1 -56.4(3) . . . . ?
C16 C11 C12 Ir1 130.0(6) . . . . ?
C11 C12 C13 C14 4.0(6) . . . . ?
C17 C12 C13 C14 -174.4(5) . . . . ?
Ir1 C12 C13 C14 65.9(3) . . . . ?
C11 C12 C13 C18 173.1(6) . . . . ?
C17 C12 C13 C18 -5.3(9) . . . . ?
Ir1 C12 C13 C18 -125.0(6) . . . . ?
C11 C12 C13 Ir1 -61.9(4) . . . . ?
C17 C12 C13 Ir1 119.7(5) . . . . ?
C11 C10 C14 C13 7.7(6) . . . . ?
C15 C10 C14 C13 175.1(5) . . . . ?
Ir1 C10 C14 C13 -61.1(3) . . . . ?
C11 C10 C14 C19 -166.4(5) . . . . ?
C15 C10 C14 C19 1.0(9) . . . . ?
Ir1 C10 C14 C19 124.9(5) . . . . ?
C11 C10 C14 Ir1 68.8(4) . . . . ?
C15 C10 C14 Ir1 -123.8(6) . . . . ?
C12 C13 C14 C10 -7.2(6) . . . . ?
C18 C13 C14 C10 -176.4(6) . . . . ?
Ir1 C13 C14 C10 61.8(4) . . . . ?
C12 C13 C14 C19 166.9(5) . . . . ?
C18 C13 C14 C19 -2.4(9) . . . . ?
Ir1 C13 C14 C19 -124.2(5) . . . . ?
C12 C13 C14 Ir1 -68.9(4) . . . . ?
C18 C13 C14 Ir1 121.8(6) . . . . ?

_refine_diff_density_max         1.036
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.156

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1518999'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-22 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            'C18 H29 B10 Cl F Ir N2'
_chemical_formula_weight         628.18

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'
F F 0.0171 0.0103 '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/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                   9.0717(17)
_cell_length_b                   18.623(3)
_cell_length_c                   15.039(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.994(3)
_cell_angle_gamma                90
_cell_volume                     2442.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.650
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    5.594
_shelx_estimated_absorpt_T_min   0.094
_shelx_estimated_absorpt_T_max   0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_T_max  0.021
_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            17061
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5627
_reflns_number_gt                5065
_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)+(0.0651P)²+6.7111P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5627
_refine_ls_number_parameters     308
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.45725(2) 0.15872(2) 0.71236(2) 0.02625(11) Uani 1 1 d . . . . .
Cl1 Cl 0.69101(16) 0.21730(8) 0.71162(10) 0.0377(3) Uani 1 1 d . . . . .
N1 N 0.5897(5) 0.1193(3) 0.9119(3) 0.0341(10) Uani 1 1 d . . . . .
N2 N 0.5125(6) 0.1644(2) 0.8521(4) 0.0330(10) Uani 1 1 d . . . . .
F1 F 0.3078(6) 0.3974(3) 1.0082(4) 0.0696(13) Uani 1 1 d . . . . .
C1 C 0.6325(6) 0.0562(3) 0.8682(4) 0.0294(10) Uani 1 1 d . . . . .
C2 C 0.7619(6) 0.0661(3) 0.8131(4) 0.0334(11) Uani 1 1 d D . . . .
H2 H 0.820(8) 0.110(3) 0.802(5) 0.05(2) Uiso 1 1 d D . . . .
B3 B 0.8119(8) 0.0216(4) 0.9176(5) 0.0397(14) Uani 1 1 d . . . . .
H3 H 0.8944 0.0412 0.9830 0.048 Uiso 1 1 calc R U . . .
B4 B 0.6429(8) -0.0256(3) 0.9190(4) 0.0354(13) Uani 1 1 d . . . . .
H4 H 0.6150 -0.0376 0.9855 0.043 Uiso 1 1 calc R U . . .
B5 B 0.4968(7) -0.0034(3) 0.8157(5) 0.0334(12) Uani 1 1 d . . . . .
H5 H 0.3736 -0.0016 0.8161 0.040 Uiso 1 1 calc R U . . .
B6 B 0.5669(7) 0.0608(3) 0.7457(4) 0.0300(11) Uani 1 1 d . . . . .
B7 B 0.7237(8) 0.0161(4) 0.7171(5) 0.0403(14) Uani 1 1 d . . . . .
H7 H 0.7530 0.0312 0.6520 0.048 Uiso 1 1 calc R U . . .
B8 B 0.8721(8) -0.0071(4) 0.8206(5) 0.0414(15) Uani 1 1 d . . . . .
H8 H 0.9963 -0.0073 0.8223 0.050 Uiso 1 1 calc R U . . .
B9 B 0.7951(8) -0.0697(4) 0.8852(5) 0.0393(14) Uani 1 1 d . . . . .
H9 H 0.8685 -0.1120 0.9288 0.047 Uiso 1 1 calc R U . . .
B10 B 0.5990(9) -0.0855(3) 0.8220(5) 0.0395(14) Uani 1 1 d . . . . .
H10 H 0.5433 -0.1387 0.8251 0.047 Uiso 1 1 calc R U . . .
B11 B 0.5557(8) -0.0325(3) 0.7183(5) 0.0378(13) Uani 1 1 d . . . . .
H11 H 0.4716 -0.0511 0.6529 0.045 Uiso 1 1 calc R U . . .
B12 B 0.7360(9) -0.0745(4) 0.7595(5) 0.0424(15) Uani 1 1 d . . . . .
H12 H 0.7698 -0.1202 0.7209 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4669(6) 0.2253(3) 0.8966(4) 0.0329(11) Uani 1 1 d . . . . .
C4 C 0.4856(7) 0.2931(3) 0.8643(4) 0.0362(11) Uani 1 1 d . . . . .
H4A H 0.5330 0.2993 0.8158 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4346(9) 0.3518(3) 0.9035(5) 0.0474(15) Uani 1 1 d . . . . .
H5A H 0.4480 0.3992 0.8836 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3639(9) 0.3398(3) 0.9721(5) 0.0484(17) Uani 1 1 d . . . . .
C7 C 0.3465(8) 0.2719(4) 1.0062(4) 0.0464(15) Uani 1 1 d . . . . .
H7A H 0.2993 0.2657 1.0547 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3995(7) 0.2143(3) 0.9677(4) 0.0377(12) Uani 1 1 d . . . . .
H8A H 0.3901 0.1672 0.9896 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3436(7) 0.2053(3) 0.5708(4) 0.0367(12) Uani 1 1 d . . . . .
C10 C 0.3087(7) 0.1303(3) 0.5751(4) 0.0369(12) Uani 1 1 d . . . . .
C11 C 0.2287(7) 0.1221(3) 0.6438(4) 0.0392(12) Uani 1 1 d . . . . .
C12 C 0.2079(7) 0.1926(4) 0.6794(4) 0.0391(13) Uani 1 1 d . . . . .
C13 C 0.2805(6) 0.2440(3) 0.6343(4) 0.0349(11) Uani 1 1 d . . . . .
C14 C 0.4227(9) 0.2382(5) 0.5057(5) 0.0517(16) Uani 1 1 d . . . . .
H14A H 0.3462 0.2537 0.4493 0.078 Uiso 1 1 calc R U . . .
H14B H 0.4911 0.2027 0.4899 0.078 Uiso 1 1 calc R U . . .
H14C H 0.4827 0.2797 0.5353 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3367(10) 0.0744(4) 0.5103(5) 0.0574(19) Uani 1 1 d . . . . .
H15A H 0.3237 0.0266 0.5342 0.086 Uiso 1 1 calc R U . . .
H15B H 0.4414 0.0793 0.5047 0.086 Uiso 1 1 calc R U . . .
H15C H 0.2634 0.0807 0.4493 0.086 Uiso 1 1 calc R U . . .
C16 C 0.1496(9) 0.0551(4) 0.6609(6) 0.062(2) Uani 1 1 d . . . . .
H16A H 0.0437 0.0551 0.6215 0.093 Uiso 1 1 calc R U . . .
H16B H 0.1494 0.0533 0.7260 0.093 Uiso 1 1 calc R U . . .
H16C H 0.2038 0.0131 0.6465 0.093 Uiso 1 1 calc R U . . .
C17 C 0.1208(7) 0.2098(5) 0.7477(5) 0.0536(17) Uani 1 1 d . . . . .
H17A H 0.1612 0.2541 0.7806 0.080 Uiso 1 1 calc R U . . .
H17B H 0.1320 0.1703 0.7922 0.080 Uiso 1 1 calc R U . . .
H17C H 0.0121 0.2163 0.7152 0.080 Uiso 1 1 calc R U . . .
C18 C 0.2842(9) 0.3248(3) 0.6439(5) 0.0478(15) Uani 1 1 d . . . . .
H18A H 0.2131 0.3462 0.5891 0.072 Uiso 1 1 calc R U . . .
H18B H 0.3883 0.3422 0.6495 0.072 Uiso 1 1 calc R U . . .
H18C H 0.2536 0.3384 0.6992 0.072 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 N2 2.025(5) . ?
Ir1 B6 2.071(6) . ?
Ir1 C11 2.156(6) . ?
Ir1 C10 2.197(6) . ?
Ir1 C9 2.267(5) . ?
Ir1 C12 2.268(6) . ?
Ir1 C13 2.330(5) . ?
Ir1 Cl1 2.3875(14) . ?
N1 N2 1.287(7) . ?
N1 C1 1.452(7) . ?
N2 C3 1.433(7) . ?
F1 C6 1.362(7) . ?
C1 C2 1.623(7) . ?
C1 B5 1.683(8) . ?
C1 B4 1.694(8) . ?
C1 B3 1.717(8) . ?
C1 B6 1.775(8) . ?
C2 B7 1.672(9) . ?
C2 B8 1.676(8) . ?
C2 B3 1.724(9) . ?
C2 B6 1.783(8) . ?
C2 H2 1.01(4) . ?
B3 B9 1.764(10) . ?
B3 B4 1.772(10) . ?
B3 B8 1.776(10) . ?
B3 H3 1.1200 . ?
B4 B5 1.790(9) . ?
B4 B10 1.793(10) . ?
B4 B9 1.797(10) . ?
B4 H4 1.1200 . ?
B5 B10 1.777(9) . ?
B5 B11 1.778(9) . ?
B5 B6 1.821(9) . ?
B5 H5 1.1200 . ?
B6 B11 1.783(9) . ?
B6 B7 1.799(9) . ?
B7 B11 1.776(11) . ?
B7 B12 1.795(10) . ?
B7 B8 1.807(10) . ?
B7 H7 1.1200 . ?
B8 B9 1.778(10) . ?
B8 B12 1.821(11) . ?
B8 H8 1.1200 . ?
B9 B10 1.796(11) . ?
B9 B12 1.818(10) . ?
B9 H9 1.1200 . ?
B10 B12 1.764(10) . ?
B10 B11 1.795(10) . ?
B10 H10 1.1200 . ?
B11 B12 1.764(10) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 C4 1.380(8) . ?
C3 C8 1.386(8) . ?
C4 C5 1.381(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(11) . ?
C7 C8 1.367(9) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C13 1.436(8) . ?
C9 C10 1.437(9) . ?
C9 C14 1.495(9) . ?
C10 C11 1.425(9) . ?
C10 C15 1.495(9) . ?
C11 C12 1.450(10) . ?
C11 C16 1.497(9) . ?
C12 C13 1.433(8) . ?
C12 C17 1.493(9) . ?
C13 C18 1.512(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 . ?

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
N2 Ir1 B6 80.2(2) . . ?
N2 Ir1 C11 116.3(2) . . ?
B6 Ir1 C11 99.9(2) . . ?
N2 Ir1 C10 154.2(2) . . ?
B6 Ir1 C10 98.3(2) . . ?
C11 Ir1 C10 38.2(2) . . ?
N2 Ir1 C9 150.9(2) . . ?
B6 Ir1 C9 128.9(2) . . ?
C11 Ir1 C9 62.8(2) . . ?
C10 Ir1 C9 37.5(2) . . ?
N2 Ir1 C12 99.1(2) . . ?
B6 Ir1 C12 133.0(2) . . ?
C11 Ir1 C12 38.2(3) . . ?
C10 Ir1 C12 62.9(2) . . ?
C9 Ir1 C12 61.3(2) . . ?
N2 Ir1 C13 115.22(19) . . ?
B6 Ir1 C13 159.9(2) . . ?
C11 Ir1 C13 62.4(2) . . ?
C10 Ir1 C13 62.1(2) . . ?
C9 Ir1 C13 36.4(2) . . ?
C12 Ir1 C13 36.3(2) . . ?
N2 Ir1 Cl1 90.85(14) . . ?
B6 Ir1 Cl1 92.02(17) . . ?
C11 Ir1 Cl1 151.73(17) . . ?
C10 Ir1 Cl1 114.93(17) . . ?
C9 Ir1 Cl1 89.75(16) . . ?
C12 Ir1 Cl1 134.87(17) . . ?
C13 Ir1 Cl1 100.10(15) . . ?
N2 N1 C1 112.0(4) . . ?
N1 N2 C3 111.2(5) . . ?
N1 N2 Ir1 128.5(4) . . ?
C3 N2 Ir1 120.3(4) . . ?
N1 C1 C2 117.4(4) . . ?
N1 C1 B5 119.6(4) . . ?
C2 C1 B5 112.0(4) . . ?
N1 C1 B4 120.8(4) . . ?
C2 C1 B4 112.0(4) . . ?
B5 C1 B4 64.0(4) . . ?
N1 C1 B3 116.6(5) . . ?
C2 C1 B3 62.1(4) . . ?
B5 C1 B3 116.1(4) . . ?
B4 C1 B3 62.6(4) . . ?
N1 C1 B6 112.0(4) . . ?
C2 C1 B6 63.1(3) . . ?
B5 C1 B6 63.5(3) . . ?
B4 C1 B6 118.3(4) . . ?
B3 C1 B6 118.3(4) . . ?
C1 C2 B7 111.7(5) . . ?
C1 C2 B8 112.0(4) . . ?
B7 C2 B8 65.3(4) . . ?
C1 C2 B3 61.6(4) . . ?
B7 C2 B3 117.4(5) . . ?
B8 C2 B3 63.0(4) . . ?
C1 C2 B6 62.6(3) . . ?
B7 C2 B6 62.7(4) . . ?
B8 C2 B6 118.3(5) . . ?
B3 C2 B6 117.6(4) . . ?
C1 C2 H2 132(5) . . ?
B7 C2 H2 107(4) . . ?
B8 C2 H2 110(4) . . ?
B3 C2 H2 122(4) . . ?
B6 C2 H2 116(4) . . ?
C1 B3 C2 56.3(3) . . ?
C1 B3 B9 104.0(5) . . ?
C2 B3 B9 103.3(5) . . ?
C1 B3 B4 58.1(3) . . ?
C2 B3 B4 103.8(5) . . ?
B9 B3 B4 61.1(4) . . ?
C1 B3 B8 103.1(5) . . ?
C2 B3 B8 57.2(4) . . ?
B9 B3 B8 60.3(4) . . ?
B4 B3 B8 108.8(5) . . ?
C1 B3 H3 125.6 . . ?
C2 B3 H3 126.0 . . ?
B9 B3 H3 122.9 . . ?
B4 B3 H3 121.6 . . ?
B8 B3 H3 122.5 . . ?
C1 B4 B3 59.4(3) . . ?
C1 B4 B5 57.7(3) . . ?
B3 B4 B5 108.2(4) . . ?
C1 B4 B10 102.7(4) . . ?
B3 B4 B10 107.4(5) . . ?
B5 B4 B10 59.5(4) . . ?
C1 B4 B9 103.6(4) . . ?
B3 B4 B9 59.3(4) . . ?
B5 B4 B9 107.6(5) . . ?
B10 B4 B9 60.0(4) . . ?
C1 B4 H4 125.8 . . ?
B3 B4 H4 121.3 . . ?
B5 B4 H4 121.7 . . ?
B10 B4 H4 123.2 . . ?
B9 B4 H4 122.8 . . ?
C1 B5 B10 103.8(5) . . ?
C1 B5 B11 103.9(4) . . ?
B10 B5 B11 60.7(4) . . ?
C1 B5 B4 58.3(3) . . ?
B10 B5 B4 60.3(4) . . ?
B11 B5 B4 109.0(5) . . ?
C1 B5 B6 60.7(3) . . ?
B10 B5 B6 109.6(4) . . ?
B11 B5 B6 59.4(4) . . ?
B4 B5 B6 111.1(4) . . ?
C1 B5 H5 125.4 . . ?
B10 B5 H5 122.2 . . ?
B11 B5 H5 122.7 . . ?
B4 B5 H5 120.2 . . ?
B6 B5 H5 119.5 . . ?
C1 B6 C2 54.3(3) . . ?
C1 B6 B11 100.0(4) . . ?
C2 B6 B11 99.8(4) . . ?
C1 B6 B7 99.4(4) . . ?
C2 B6 B7 55.6(4) . . ?
B11 B6 B7 59.4(4) . . ?
C1 B6 B5 55.8(3) . . ?
C2 B6 B5 99.0(4) . . ?
B11 B6 B5 59.1(4) . . ?
B7 B6 B5 105.0(4) . . ?
C1 B6 Ir1 107.2(3) . . ?
C2 B6 Ir1 115.1(4) . . ?
B11 B6 Ir1 144.0(4) . . ?
B7 B6 Ir1 135.1(4) . . ?
B5 B6 Ir1 119.8(4) . . ?
C2 B7 B11 104.5(5) . . ?
C2 B7 B12 103.8(5) . . ?
B11 B7 B12 59.2(4) . . ?
C2 B7 B6 61.7(3) . . ?
B11 B7 B6 59.8(4) . . ?
B12 B7 B6 109.0(5) . . ?
C2 B7 B8 57.4(4) . . ?
B11 B7 B8 107.9(5) . . ?
B12 B7 B8 60.7(4) . . ?
B6 B7 B8 110.8(5) . . ?
C2 B7 H7 124.9 . . ?
B11 B7 H7 123.2 . . ?
B12 B7 H7 122.7 . . ?
B6 B7 H7 119.1 . . ?
B8 B7 H7 120.9 . . ?
C2 B8 B3 59.8(4) . . ?
C2 B8 B9 104.7(5) . . ?
B3 B8 B9 59.5(4) . . ?
C2 B8 B7 57.2(4) . . ?
B3 B8 B7 108.1(4) . . ?
B9 B8 B7 108.4(5) . . ?
C2 B8 B12 102.6(5) . . ?
B3 B8 B12 107.6(5) . . ?
B9 B8 B12 60.7(4) . . ?
B7 B8 B12 59.3(4) . . ?
C2 B8 H8 125.6 . . ?
B3 B8 H8 121.1 . . ?
B9 B8 H8 121.9 . . ?
B7 B8 H8 121.8 . . ?
B12 B8 H8 123.2 . . ?
B3 B9 B8 60.2(4) . . ?
B3 B9 B10 107.5(5) . . ?
B8 B9 B10 107.4(5) . . ?
B3 B9 B4 59.7(4) . . ?
B8 B9 B4 107.6(4) . . ?
B10 B9 B4 59.9(4) . . ?
B3 B9 B12 108.2(5) . . ?
B8 B9 B12 60.8(4) . . ?
B10 B9 B12 58.4(4) . . ?
B4 B9 B12 106.7(5) . . ?
B3 B9 H9 121.6 . . ?
B8 B9 H9 121.5 . . ?
B10 B9 H9 122.5 . . ?
B4 B9 H9 122.3 . . ?
B12 B9 H9 122.2 . . ?
B12 B10 B5 107.8(5) . . ?
B12 B10 B4 109.2(5) . . ?
B5 B10 B4 60.2(4) . . ?
B12 B10 B11 59.4(4) . . ?
B5 B10 B11 59.7(4) . . ?
B4 B10 B11 108.2(4) . . ?
B12 B10 B9 61.4(4) . . ?
B5 B10 B9 108.3(5) . . ?
B4 B10 B9 60.1(4) . . ?
B11 B10 B9 108.5(5) . . ?
B12 B10 H10 121.2 . . ?
B5 B10 H10 122.0 . . ?
B4 B10 H10 121.2 . . ?
B11 B10 H10 122.0 . . ?
B9 B10 H10 121.0 . . ?
B12 B11 B7 60.9(4) . . ?
B12 B11 B5 107.8(5) . . ?
B7 B11 B5 107.8(5) . . ?
B12 B11 B6 111.2(5) . . ?
B7 B11 B6 60.7(4) . . ?
B5 B11 B6 61.5(3) . . ?
B12 B11 B10 59.4(4) . . ?
B7 B11 B10 107.8(5) . . ?
B5 B11 B10 59.6(4) . . ?
B6 B11 B10 110.5(5) . . ?
B12 B11 H11 120.9 . . ?
B7 B11 H11 121.8 . . ?
B5 B11 H11 122.1 . . ?
B6 B11 H11 119.0 . . ?
B10 B11 H11 121.7 . . ?
B11 B12 B10 61.2(4) . . ?
B11 B12 B7 59.9(4) . . ?
B10 B12 B7 108.3(5) . . ?
B11 B12 B9 108.9(5) . . ?
B10 B12 B9 60.1(4) . . ?
B7 B12 B9 107.2(5) . . ?
B11 B12 B8 107.8(5) . . ?
B10 B12 B8 106.9(5) . . ?
B7 B12 B8 60.0(4) . . ?
B9 B12 B8 58.5(4) . . ?
B11 B12 H12 120.9 . . ?
B10 B12 H12 121.4 . . ?
B7 B12 H12 121.9 . . ?
B9 B12 H12 122.1 . . ?
B8 B12 H12 122.7 . . ?
C4 C3 C8 121.9(5) . . ?
C4 C3 N2 118.7(5) . . ?
C8 C3 N2 119.3(5) . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 118.2(6) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
F1 C6 C5 118.3(6) . . ?
F1 C6 C7 118.5(7) . . ?
C5 C6 C7 123.2(6) . . ?
C8 C7 C6 118.0(6) . . ?
C8 C7 H7A 121.0 . . ?
C6 C7 H7A 121.0 . . ?
C7 C8 C3 119.5(6) . . ?
C7 C8 H8A 120.2 . . ?
C3 C8 H8A 120.2 . . ?
C13 C9 C10 108.9(5) . . ?
C13 C9 C14 125.5(6) . . ?
C10 C9 C14 125.4(6) . . ?
C13 C9 Ir1 74.2(3) . . ?
C10 C9 Ir1 68.6(3) . . ?
C14 C9 Ir1 126.5(4) . . ?
C11 C10 C9 107.4(5) . . ?
C11 C10 C15 127.6(6) . . ?
C9 C10 C15 124.6(6) . . ?
C11 C10 Ir1 69.3(3) . . ?
C9 C10 Ir1 73.9(3) . . ?
C15 C10 Ir1 127.6(5) . . ?
C10 C11 C12 108.4(5) . . ?
C10 C11 C16 125.3(7) . . ?
C12 C11 C16 125.0(7) . . ?
C10 C11 Ir1 72.4(3) . . ?
C12 C11 Ir1 75.1(3) . . ?
C16 C11 Ir1 128.7(4) . . ?
C13 C12 C11 107.8(5) . . ?
C13 C12 C17 125.6(6) . . ?
C11 C12 C17 126.6(6) . . ?
C13 C12 Ir1 74.3(3) . . ?
C11 C12 Ir1 66.7(3) . . ?
C17 C12 Ir1 126.5(4) . . ?
C12 C13 C9 107.4(5) . . ?
C12 C13 C18 128.4(6) . . ?
C9 C13 C18 124.1(6) . . ?
C12 C13 Ir1 69.5(3) . . ?
C9 C13 Ir1 69.4(3) . . ?
C18 C13 Ir1 129.5(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?

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
C1 N1 N2 C3 178.1(5) . . . . ?
C1 N1 N2 Ir1 -3.1(7) . . . . ?
N2 N1 C1 C2 70.7(6) . . . . ?
N2 N1 C1 B5 -70.5(6) . . . . ?
N2 N1 C1 B4 -146.1(5) . . . . ?
N2 N1 C1 B3 141.4(5) . . . . ?
N2 N1 C1 B6 0.6(6) . . . . ?
N1 C1 C2 B7 -142.5(5) . . . . ?
B5 C1 C2 B7 1.5(6) . . . . ?
B4 C1 C2 B7 71.2(6) . . . . ?
B3 C1 C2 B7 110.3(5) . . . . ?
B6 C1 C2 B7 -40.3(4) . . . . ?
N1 C1 C2 B8 146.4(5) . . . . ?
B5 C1 C2 B8 -69.6(6) . . . . ?
B4 C1 C2 B8 0.1(6) . . . . ?
B3 C1 C2 B8 39.2(5) . . . . ?
B6 C1 C2 B8 -111.5(5) . . . . ?
N1 C1 C2 B3 107.2(5) . . . . ?
B5 C1 C2 B3 -108.8(5) . . . . ?
B4 C1 C2 B3 -39.1(5) . . . . ?
B6 C1 C2 B3 -150.6(5) . . . . ?
N1 C1 C2 B6 -102.2(5) . . . . ?
B5 C1 C2 B6 41.8(4) . . . . ?
B4 C1 C2 B6 111.6(5) . . . . ?
B3 C1 C2 B6 150.6(5) . . . . ?
N1 C1 B3 C2 -108.5(5) . . . . ?
B5 C1 B3 C2 102.3(5) . . . . ?
B4 C1 B3 C2 138.8(5) . . . . ?
B6 C1 B3 C2 29.8(4) . . . . ?
N1 C1 B3 B9 154.7(5) . . . . ?
C2 C1 B3 B9 -96.8(5) . . . . ?
B5 C1 B3 B9 5.5(6) . . . . ?
B4 C1 B3 B9 42.0(4) . . . . ?
B6 C1 B3 B9 -67.0(6) . . . . ?
N1 C1 B3 B4 112.7(5) . . . . ?
C2 C1 B3 B4 -138.8(5) . . . . ?
B5 C1 B3 B4 -36.6(5) . . . . ?
B6 C1 B3 B4 -109.0(5) . . . . ?
N1 C1 B3 B8 -143.0(5) . . . . ?
C2 C1 B3 B8 -34.6(4) . . . . ?
B5 C1 B3 B8 67.7(6) . . . . ?
B4 C1 B3 B8 104.2(5) . . . . ?
B6 C1 B3 B8 -4.8(6) . . . . ?
B7 C2 B3 C1 -101.2(5) . . . . ?
B8 C2 B3 C1 -138.9(5) . . . . ?
B6 C2 B3 C1 -29.4(4) . . . . ?
C1 C2 B3 B9 98.1(5) . . . . ?
B7 C2 B3 B9 -3.1(7) . . . . ?
B8 C2 B3 B9 -40.7(5) . . . . ?
B6 C2 B3 B9 68.7(6) . . . . ?
C1 C2 B3 B4 35.1(4) . . . . ?
B7 C2 B3 B4 -66.1(6) . . . . ?
B8 C2 B3 B4 -103.8(5) . . . . ?
B6 C2 B3 B4 5.7(6) . . . . ?
C1 C2 B3 B8 138.9(5) . . . . ?
B7 C2 B3 B8 37.7(5) . . . . ?
B6 C2 B3 B8 109.5(5) . . . . ?
N1 C1 B4 B3 -106.1(6) . . . . ?
C2 C1 B4 B3 38.9(5) . . . . ?
B5 C1 B4 B3 143.5(5) . . . . ?
B6 C1 B4 B3 109.2(5) . . . . ?
N1 C1 B4 B5 110.4(5) . . . . ?
C2 C1 B4 B5 -104.6(5) . . . . ?
B3 C1 B4 B5 -143.5(5) . . . . ?
B6 C1 B4 B5 -34.3(4) . . . . ?
N1 C1 B4 B10 151.1(5) . . . . ?
C2 C1 B4 B10 -64.0(6) . . . . ?
B5 C1 B4 B10 40.7(4) . . . . ?
B3 C1 B4 B10 -102.8(5) . . . . ?
B6 C1 B4 B10 6.3(6) . . . . ?
N1 C1 B4 B9 -147.1(5) . . . . ?
C2 C1 B4 B9 -2.2(6) . . . . ?
B5 C1 B4 B9 102.5(5) . . . . ?
B3 C1 B4 B9 -41.0(4) . . . . ?
B6 C1 B4 B9 68.1(6) . . . . ?
C2 B3 B4 C1 -34.3(4) . . . . ?
B9 B3 B4 C1 -132.1(5) . . . . ?
B8 B3 B4 C1 -93.9(5) . . . . ?
C1 B3 B4 B5 32.0(4) . . . . ?
C2 B3 B4 B5 -2.4(6) . . . . ?
B9 B3 B4 B5 -100.1(5) . . . . ?
B8 B3 B4 B5 -62.0(6) . . . . ?
C1 B3 B4 B10 94.7(5) . . . . ?
C2 B3 B4 B10 60.4(5) . . . . ?
B9 B3 B4 B10 -37.4(4) . . . . ?
B8 B3 B4 B10 0.8(6) . . . . ?
C1 B3 B4 B9 132.1(5) . . . . ?
C2 B3 B4 B9 97.8(5) . . . . ?
B8 B3 B4 B9 38.1(4) . . . . ?
N1 C1 B5 B10 -153.6(5) . . . . ?
C2 C1 B5 B10 63.3(5) . . . . ?
B4 C1 B5 B10 -41.3(4) . . . . ?
B3 C1 B5 B10 -5.3(6) . . . . ?
B6 C1 B5 B10 105.0(5) . . . . ?
N1 C1 B5 B11 143.7(5) . . . . ?
C2 C1 B5 B11 0.6(6) . . . . ?
B4 C1 B5 B11 -104.0(5) . . . . ?
B3 C1 B5 B11 -68.0(5) . . . . ?
B6 C1 B5 B11 42.3(4) . . . . ?
N1 C1 B5 B4 -112.3(5) . . . . ?
C2 C1 B5 B4 104.6(5) . . . . ?
B3 C1 B5 B4 36.0(5) . . . . ?
B6 C1 B5 B4 146.3(4) . . . . ?
N1 C1 B5 B6 101.5(5) . . . . ?
C2 C1 B5 B6 -41.7(4) . . . . ?
B4 C1 B5 B6 -146.3(4) . . . . ?
B3 C1 B5 B6 -110.3(5) . . . . ?
B3 B4 B5 C1 -32.6(4) . . . . ?
B10 B4 B5 C1 -132.4(5) . . . . ?
B9 B4 B5 C1 -95.2(5) . . . . ?
C1 B4 B5 B10 132.4(5) . . . . ?
B3 B4 B5 B10 99.8(5) . . . . ?
B9 B4 B5 B10 37.2(4) . . . . ?
C1 B4 B5 B11 94.9(5) . . . . ?
B3 B4 B5 B11 62.3(6) . . . . ?
B10 B4 B5 B11 -37.6(4) . . . . ?
B9 B4 B5 B11 -0.3(6) . . . . ?
C1 B4 B5 B6 31.3(4) . . . . ?
B3 B4 B5 B6 -1.3(6) . . . . ?
B10 B4 B5 B6 -101.2(5) . . . . ?
B9 B4 B5 B6 -63.9(6) . . . . ?
N1 C1 B6 C2 110.5(5) . . . . ?
B5 C1 B6 C2 -136.3(4) . . . . ?
B4 C1 B6 C2 -101.8(5) . . . . ?
B3 C1 B6 C2 -29.5(4) . . . . ?
N1 C1 B6 B11 -154.6(4) . . . . ?
C2 C1 B6 B11 94.9(4) . . . . ?
B5 C1 B6 B11 -41.4(4) . . . . ?
B4 C1 B6 B11 -6.9(6) . . . . ?
B3 C1 B6 B11 65.4(5) . . . . ?
N1 C1 B6 B7 145.0(5) . . . . ?
C2 C1 B6 B7 34.5(4) . . . . ?
B5 C1 B6 B7 -101.8(4) . . . . ?
B4 C1 B6 B7 -67.3(5) . . . . ?
B3 C1 B6 B7 5.0(6) . . . . ?
N1 C1 B6 B5 -113.2(5) . . . . ?
C2 C1 B6 B5 136.3(4) . . . . ?
B4 C1 B6 B5 34.5(4) . . . . ?
B3 C1 B6 B5 106.8(5) . . . . ?
N1 C1 B6 Ir1 1.6(5) . . . . ?
C2 C1 B6 Ir1 -109.0(4) . . . . ?
B5 C1 B6 Ir1 114.8(4) . . . . ?
B4 C1 B6 Ir1 149.3(4) . . . . ?
B3 C1 B6 Ir1 -138.4(4) . . . . ?
B7 C2 B6 C1 137.4(5) . . . . ?
B8 C2 B6 C1 101.6(5) . . . . ?
B3 C2 B6 C1 29.1(4) . . . . ?
C1 C2 B6 B11 -95.3(4) . . . . ?
B7 C2 B6 B11 42.1(4) . . . . ?
B8 C2 B6 B11 6.2(6) . . . . ?
B3 C2 B6 B11 -66.2(5) . . . . ?
C1 C2 B6 B7 -137.4(5) . . . . ?
B8 C2 B6 B7 -35.8(5) . . . . ?
B3 C2 B6 B7 -108.3(5) . . . . ?
C1 C2 B6 B5 -35.4(4) . . . . ?
B7 C2 B6 B5 102.0(4) . . . . ?
B8 C2 B6 B5 66.2(6) . . . . ?
B3 C2 B6 B5 -6.2(6) . . . . ?
C1 C2 B6 Ir1 93.7(4) . . . . ?
B7 C2 B6 Ir1 -128.9(4) . . . . ?
B8 C2 B6 Ir1 -164.7(4) . . . . ?
B3 C2 B6 Ir1 122.8(4) . . . . ?
B10 B5 B6 C1 -95.2(5) . . . . ?
B11 B5 B6 C1 -130.6(5) . . . . ?
B4 B5 B6 C1 -30.4(4) . . . . ?
C1 B5 B6 C2 34.6(4) . . . . ?
B10 B5 B6 C2 -60.6(5) . . . . ?
B11 B5 B6 C2 -96.0(4) . . . . ?
B4 B5 B6 C2 4.2(5) . . . . ?
C1 B5 B6 B11 130.6(5) . . . . ?
B10 B5 B6 B11 35.4(5) . . . . ?
B4 B5 B6 B11 100.2(5) . . . . ?
C1 B5 B6 B7 91.3(5) . . . . ?
B10 B5 B6 B7 -3.9(6) . . . . ?
B11 B5 B6 B7 -39.3(4) . . . . ?
B4 B5 B6 B7 60.9(6) . . . . ?
C1 B5 B6 Ir1 -91.3(4) . . . . ?
B10 B5 B6 Ir1 173.5(4) . . . . ?
B11 B5 B6 Ir1 138.1(5) . . . . ?
B4 B5 B6 Ir1 -121.7(4) . . . . ?
C1 C2 B7 B11 -2.9(6) . . . . ?
B8 C2 B7 B11 102.2(5) . . . . ?
B3 C2 B7 B11 65.4(6) . . . . ?
B6 C2 B7 B11 -43.2(4) . . . . ?
C1 C2 B7 B12 -64.1(6) . . . . ?
B8 C2 B7 B12 41.0(5) . . . . ?
B3 C2 B7 B12 4.2(7) . . . . ?
B6 C2 B7 B12 -104.4(5) . . . . ?
C1 C2 B7 B6 40.3(4) . . . . ?
B8 C2 B7 B6 145.4(5) . . . . ?
B3 C2 B7 B6 108.6(5) . . . . ?
C1 C2 B7 B8 -105.1(5) . . . . ?
B3 C2 B7 B8 -36.8(5) . . . . ?
B6 C2 B7 B8 -145.4(5) . . . . ?
C1 B6 B7 C2 -33.8(4) . . . . ?
B11 B6 B7 C2 -129.9(5) . . . . ?
B5 B6 B7 C2 -90.8(4) . . . . ?
Ir1 B6 B7 C2 92.4(6) . . . . ?
C1 B6 B7 B11 96.1(4) . . . . ?
C2 B6 B7 B11 129.9(5) . . . . ?
B5 B6 B7 B11 39.1(4) . . . . ?
Ir1 B6 B7 B11 -137.7(6) . . . . ?
C1 B6 B7 B12 61.9(6) . . . . ?
C2 B6 B7 B12 95.8(5) . . . . ?
B11 B6 B7 B12 -34.2(5) . . . . ?
B5 B6 B7 B12 5.0(6) . . . . ?
Ir1 B6 B7 B12 -171.8(5) . . . . ?
C1 B6 B7 B8 -3.1(6) . . . . ?
C2 B6 B7 B8 30.8(4) . . . . ?
B11 B6 B7 B8 -99.2(5) . . . . ?
B5 B6 B7 B8 -60.0(6) . . . . ?
Ir1 B6 B7 B8 123.2(6) . . . . ?
C1 C2 B8 B3 -38.6(5) . . . . ?
B7 C2 B8 B3 -143.3(5) . . . . ?
B6 C2 B8 B3 -108.4(5) . . . . ?
C1 C2 B8 B9 2.0(7) . . . . ?
B7 C2 B8 B9 -102.7(6) . . . . ?
B3 C2 B8 B9 40.6(5) . . . . ?
B6 C2 B8 B9 -67.8(6) . . . . ?
C1 C2 B8 B7 104.7(5) . . . . ?
B3 C2 B8 B7 143.3(5) . . . . ?
B6 C2 B8 B7 34.9(5) . . . . ?
C1 C2 B8 B12 64.6(6) . . . . ?
B7 C2 B8 B12 -40.1(5) . . . . ?
B3 C2 B8 B12 103.2(5) . . . . ?
B6 C2 B8 B12 -5.2(6) . . . . ?
C1 B3 B8 C2 34.2(4) . . . . ?
B9 B3 B8 C2 133.0(5) . . . . ?
B4 B3 B8 C2 94.5(5) . . . . ?
C1 B3 B8 B9 -98.9(5) . . . . ?
C2 B3 B8 B9 -133.0(5) . . . . ?
B4 B3 B8 B9 -38.5(4) . . . . ?
C1 B3 B8 B7 2.3(6) . . . . ?
C2 B3 B8 B7 -31.9(4) . . . . ?
B9 B3 B8 B7 101.1(6) . . . . ?
B4 B3 B8 B7 62.6(6) . . . . ?
C1 B3 B8 B12 -60.4(5) . . . . ?
C2 B3 B8 B12 -94.6(5) . . . . ?
B9 B3 B8 B12 38.5(4) . . . . ?
B4 B3 B8 B12 0.0(6) . . . . ?
B11 B7 B8 C2 -96.0(5) . . . . ?
B12 B7 B8 C2 -133.1(5) . . . . ?
B6 B7 B8 C2 -32.3(4) . . . . ?
C2 B7 B8 B3 32.9(5) . . . . ?
B11 B7 B8 B3 -63.1(6) . . . . ?
B12 B7 B8 B3 -100.2(5) . . . . ?
B6 B7 B8 B3 0.6(7) . . . . ?
C2 B7 B8 B9 95.9(5) . . . . ?
B11 B7 B8 B9 -0.1(6) . . . . ?
B12 B7 B8 B9 -37.1(4) . . . . ?
B6 B7 B8 B9 63.6(6) . . . . ?
C2 B7 B8 B12 133.1(5) . . . . ?
B11 B7 B8 B12 37.0(4) . . . . ?
B6 B7 B8 B12 100.8(5) . . . . ?
C1 B3 B9 B8 97.2(5) . . . . ?
C2 B3 B9 B8 39.2(4) . . . . ?
B4 B3 B9 B8 137.7(5) . . . . ?
C1 B3 B9 B10 -3.2(6) . . . . ?
C2 B3 B9 B10 -61.2(6) . . . . ?
B4 B3 B9 B10 37.3(4) . . . . ?
B8 B3 B9 B10 -100.4(5) . . . . ?
C1 B3 B9 B4 -40.5(4) . . . . ?
C2 B3 B9 B4 -98.6(5) . . . . ?
B8 B3 B9 B4 -137.7(5) . . . . ?
C1 B3 B9 B12 58.6(6) . . . . ?
C2 B3 B9 B12 0.5(6) . . . . ?
B4 B3 B9 B12 99.0(5) . . . . ?
B8 B3 B9 B12 -38.7(5) . . . . ?
C2 B8 B9 B3 -40.8(5) . . . . ?
B7 B8 B9 B3 -100.6(5) . . . . ?
B12 B8 B9 B3 -137.2(5) . . . . ?
C2 B8 B9 B10 59.8(6) . . . . ?
B3 B8 B9 B10 100.6(5) . . . . ?
B7 B8 B9 B10 0.0(6) . . . . ?
B12 B8 B9 B10 -36.5(4) . . . . ?
C2 B8 B9 B4 -3.3(7) . . . . ?
B3 B8 B9 B4 37.5(5) . . . . ?
B7 B8 B9 B4 -63.1(6) . . . . ?
B12 B8 B9 B4 -99.6(5) . . . . ?
C2 B8 B9 B12 96.4(5) . . . . ?
B3 B8 B9 B12 137.2(5) . . . . ?
B7 B8 B9 B12 36.6(4) . . . . ?
C1 B4 B9 B3 41.1(4) . . . . ?
B5 B4 B9 B3 101.1(5) . . . . ?
B10 B4 B9 B3 138.0(5) . . . . ?
C1 B4 B9 B8 3.3(6) . . . . ?
B3 B4 B9 B8 -37.8(5) . . . . ?
B5 B4 B9 B8 63.3(6) . . . . ?
B10 B4 B9 B8 100.3(5) . . . . ?
C1 B4 B9 B10 -97.0(5) . . . . ?
B3 B4 B9 B10 -138.0(5) . . . . ?
B5 B4 B9 B10 -37.0(4) . . . . ?
C1 B4 B9 B12 -60.7(6) . . . . ?
B3 B4 B9 B12 -101.7(5) . . . . ?
B5 B4 B9 B12 -0.7(6) . . . . ?
B10 B4 B9 B12 36.3(4) . . . . ?
C1 B5 B10 B12 -62.1(6) . . . . ?
B11 B5 B10 B12 36.2(5) . . . . ?
B4 B5 B10 B12 -102.4(5) . . . . ?
B6 B5 B10 B12 1.3(7) . . . . ?
C1 B5 B10 B4 40.3(4) . . . . ?
B11 B5 B10 B4 138.6(5) . . . . ?
B6 B5 B10 B4 103.7(5) . . . . ?
C1 B5 B10 B11 -98.4(5) . . . . ?
B4 B5 B10 B11 -138.6(5) . . . . ?
B6 B5 B10 B11 -34.9(5) . . . . ?
C1 B5 B10 B9 2.8(6) . . . . ?
B11 B5 B10 B9 101.2(5) . . . . ?
B4 B5 B10 B9 -37.4(4) . . . . ?
B6 B5 B10 B9 66.3(6) . . . . ?
C1 B4 B10 B12 60.2(6) . . . . ?
B3 B4 B10 B12 -1.3(6) . . . . ?
B5 B4 B10 B12 100.0(5) . . . . ?
B9 B4 B10 B12 -38.3(5) . . . . ?
C1 B4 B10 B5 -39.7(4) . . . . ?
B3 B4 B10 B5 -101.3(5) . . . . ?
B9 B4 B10 B5 -138.3(5) . . . . ?
C1 B4 B10 B11 -2.8(6) . . . . ?
B3 B4 B10 B11 -64.4(6) . . . . ?
B5 B4 B10 B11 36.9(4) . . . . ?
B9 B4 B10 B11 -101.4(5) . . . . ?
C1 B4 B10 B9 98.5(5) . . . . ?
B3 B4 B10 B9 37.0(4) . . . . ?
B5 B4 B10 B9 138.3(5) . . . . ?
B3 B9 B10 B12 101.0(5) . . . . ?
B8 B9 B10 B12 37.6(5) . . . . ?
B4 B9 B10 B12 138.2(5) . . . . ?
B3 B9 B10 B5 0.2(6) . . . . ?
B8 B9 B10 B5 -63.2(6) . . . . ?
B4 B9 B10 B5 37.5(4) . . . . ?
B12 B9 B10 B5 -100.8(5) . . . . ?
B3 B9 B10 B4 -37.2(4) . . . . ?
B8 B9 B10 B4 -100.7(5) . . . . ?
B12 B9 B10 B4 -138.2(5) . . . . ?
B3 B9 B10 B11 63.5(6) . . . . ?
B8 B9 B10 B11 0.1(6) . . . . ?
B4 B9 B10 B11 100.7(5) . . . . ?
B12 B9 B10 B11 -37.5(4) . . . . ?
C2 B7 B11 B12 -97.7(5) . . . . ?
B6 B7 B11 B12 -141.8(5) . . . . ?
B8 B7 B11 B12 -37.7(5) . . . . ?
C2 B7 B11 B5 3.2(6) . . . . ?
B12 B7 B11 B5 100.8(5) . . . . ?
B6 B7 B11 B5 -41.0(4) . . . . ?
B8 B7 B11 B5 63.1(6) . . . . ?
C2 B7 B11 B6 44.2(4) . . . . ?
B12 B7 B11 B6 141.8(5) . . . . ?
B8 B7 B11 B6 104.2(5) . . . . ?
C2 B7 B11 B10 -59.8(5) . . . . ?
B12 B7 B11 B10 37.9(4) . . . . ?
B6 B7 B11 B10 -104.0(5) . . . . ?
B8 B7 B11 B10 0.2(6) . . . . ?
C1 B5 B11 B12 62.0(6) . . . . ?
B10 B5 B11 B12 -36.2(5) . . . . ?
B4 B5 B11 B12 1.2(6) . . . . ?
B6 B5 B11 B12 105.0(5) . . . . ?
C1 B5 B11 B7 -2.3(6) . . . . ?
B10 B5 B11 B7 -100.6(5) . . . . ?
B4 B5 B11 B7 -63.2(5) . . . . ?
B6 B5 B11 B7 40.6(4) . . . . ?
C1 B5 B11 B6 -43.0(4) . . . . ?
B10 B5 B11 B6 -141.2(5) . . . . ?
B4 B5 B11 B6 -103.8(5) . . . . ?
C1 B5 B11 B10 98.2(5) . . . . ?
B4 B5 B11 B10 37.4(5) . . . . ?
B6 B5 B11 B10 141.2(5) . . . . ?
C1 B6 B11 B12 -59.7(5) . . . . ?
C2 B6 B11 B12 -4.6(6) . . . . ?
B7 B6 B11 B12 35.4(5) . . . . ?
B5 B6 B11 B12 -99.3(5) . . . . ?
Ir1 B6 B11 B12 161.4(5) . . . . ?
C1 B6 B11 B7 -95.1(4) . . . . ?
C2 B6 B11 B7 -40.0(4) . . . . ?
B5 B6 B11 B7 -134.7(5) . . . . ?
Ir1 B6 B11 B7 126.0(7) . . . . ?
C1 B6 B11 B5 39.6(4) . . . . ?
C2 B6 B11 B5 94.7(4) . . . . ?
B7 B6 B11 B5 134.7(5) . . . . ?
Ir1 B6 B11 B5 -99.3(7) . . . . ?
C1 B6 B11 B10 4.3(6) . . . . ?
C2 B6 B11 B10 59.5(5) . . . . ?
B7 B6 B11 B10 99.5(5) . . . . ?
B5 B6 B11 B10 -35.2(5) . . . . ?
Ir1 B6 B11 B10 -134.6(6) . . . . ?
B5 B10 B11 B12 139.2(5) . . . . ?
B4 B10 B11 B12 102.1(6) . . . . ?
B9 B10 B11 B12 38.4(5) . . . . ?
B12 B10 B11 B7 -38.6(5) . . . . ?
B5 B10 B11 B7 100.6(5) . . . . ?
B4 B10 B11 B7 63.5(6) . . . . ?
B9 B10 B11 B7 -0.2(6) . . . . ?
B12 B10 B11 B5 -139.2(5) . . . . ?
B4 B10 B11 B5 -37.1(5) . . . . ?
B9 B10 B11 B5 -100.8(5) . . . . ?
B12 B10 B11 B6 -103.2(6) . . . . ?
B5 B10 B11 B6 36.0(5) . . . . ?
B4 B10 B11 B6 -1.1(7) . . . . ?
B9 B10 B11 B6 -64.8(6) . . . . ?
B7 B11 B12 B10 137.2(5) . . . . ?
B5 B11 B12 B10 36.3(5) . . . . ?
B6 B11 B12 B10 101.9(5) . . . . ?
B5 B11 B12 B7 -100.9(5) . . . . ?
B6 B11 B12 B7 -35.3(5) . . . . ?
B10 B11 B12 B7 -137.2(5) . . . . ?
B7 B11 B12 B9 99.3(5) . . . . ?
B5 B11 B12 B9 -1.6(6) . . . . ?
B6 B11 B12 B9 64.0(6) . . . . ?
B10 B11 B12 B9 -37.9(5) . . . . ?
B7 B11 B12 B8 37.4(5) . . . . ?
B5 B11 B12 B8 -63.6(6) . . . . ?
B6 B11 B12 B8 2.0(6) . . . . ?
B10 B11 B12 B8 -99.9(5) . . . . ?
B5 B10 B12 B11 -36.3(5) . . . . ?
B4 B10 B12 B11 -100.2(5) . . . . ?
B9 B10 B12 B11 -137.9(5) . . . . ?
B5 B10 B12 B7 1.9(7) . . . . ?
B4 B10 B12 B7 -62.0(6) . . . . ?
B11 B10 B12 B7 38.2(5) . . . . ?
B9 B10 B12 B7 -99.7(5) . . . . ?
B5 B10 B12 B9 101.6(5) . . . . ?
B4 B10 B12 B9 37.7(4) . . . . ?
B11 B10 B12 B9 137.9(5) . . . . ?
B5 B10 B12 B8 65.1(6) . . . . ?
B4 B10 B12 B8 1.2(6) . . . . ?
B11 B10 B12 B8 101.4(5) . . . . ?
B9 B10 B12 B8 -36.5(4) . . . . ?
C2 B7 B12 B11 98.8(5) . . . . ?
B6 B7 B12 B11 34.4(5) . . . . ?
B8 B7 B12 B11 138.2(5) . . . . ?
C2 B7 B12 B10 60.0(6) . . . . ?
B11 B7 B12 B10 -38.8(5) . . . . ?
B6 B7 B12 B10 -4.4(7) . . . . ?
B8 B7 B12 B10 99.4(6) . . . . ?
C2 B7 B12 B9 -3.5(6) . . . . ?
B11 B7 B12 B9 -102.3(5) . . . . ?
B6 B7 B12 B9 -67.9(6) . . . . ?
B8 B7 B12 B9 35.9(4) . . . . ?
C2 B7 B12 B8 -39.4(4) . . . . ?
B11 B7 B12 B8 -138.2(5) . . . . ?
B6 B7 B12 B8 -103.8(5) . . . . ?
B3 B9 B12 B11 -61.4(6) . . . . ?
B8 B9 B12 B11 -99.8(5) . . . . ?
B10 B9 B12 B11 38.4(5) . . . . ?
B4 B9 B12 B11 1.4(6) . . . . ?
B3 B9 B12 B10 -99.8(5) . . . . ?
B8 B9 B12 B10 -138.2(5) . . . . ?
B4 B9 B12 B10 -37.0(4) . . . . ?
B3 B9 B12 B7 1.9(6) . . . . ?
B8 B9 B12 B7 -36.5(4) . . . . ?
B10 B9 B12 B7 101.6(5) . . . . ?
B4 B9 B12 B7 64.7(6) . . . . ?
B3 B9 B12 B8 38.4(4) . . . . ?
B10 B9 B12 B8 138.2(5) . . . . ?
B4 B9 B12 B8 101.2(5) . . . . ?
C2 B8 B12 B11 1.7(6) . . . . ?
B3 B8 B12 B11 63.7(6) . . . . ?
B9 B8 B12 B11 101.6(5) . . . . ?
B7 B8 B12 B11 -37.3(4) . . . . ?
C2 B8 B12 B10 -62.7(6) . . . . ?
B3 B8 B12 B10 -0.7(6) . . . . ?
B9 B8 B12 B10 37.2(4) . . . . ?
B7 B8 B12 B10 -101.7(5) . . . . ?
C2 B8 B12 B7 39.0(4) . . . . ?
B3 B8 B12 B7 101.0(5) . . . . ?
B9 B8 B12 B7 138.9(5) . . . . ?
C2 B8 B12 B9 -99.9(5) . . . . ?
B3 B8 B12 B9 -37.9(4) . . . . ?
B7 B8 B12 B9 -138.9(5) . . . . ?
N1 N2 C3 C4 134.4(5) . . . . ?
Ir1 N2 C3 C4 -44.5(7) . . . . ?
N1 N2 C3 C8 -48.3(7) . . . . ?
Ir1 N2 C3 C8 132.8(5) . . . . ?
C8 C3 C4 C5 -0.5(9) . . . . ?
N2 C3 C4 C5 176.6(6) . . . . ?
C3 C4 C5 C6 -1.4(10) . . . . ?
C4 C5 C6 F1 -177.3(6) . . . . ?
C4 C5 C6 C7 2.5(11) . . . . ?
F1 C6 C7 C8 178.2(6) . . . . ?
C5 C6 C7 C8 -1.5(11) . . . . ?
C6 C7 C8 C3 -0.4(10) . . . . ?
C4 C3 C8 C7 1.5(9) . . . . ?
N2 C3 C8 C7 -175.7(6) . . . . ?
C13 C9 C10 C11 -2.1(6) . . . . ?
C14 C9 C10 C11 -178.0(6) . . . . ?
Ir1 C9 C10 C11 61.6(4) . . . . ?
C13 C9 C10 C15 171.4(6) . . . . ?
C14 C9 C10 C15 -4.5(10) . . . . ?
Ir1 C9 C10 C15 -124.9(6) . . . . ?
C13 C9 C10 Ir1 -63.7(4) . . . . ?
C14 C9 C10 Ir1 120.4(6) . . . . ?
C9 C10 C11 C12 2.5(6) . . . . ?
C15 C10 C11 C12 -170.7(6) . . . . ?
Ir1 C10 C11 C12 67.1(4) . . . . ?
C9 C10 C11 C16 170.0(6) . . . . ?
C15 C10 C11 C16 -3.2(10) . . . . ?
Ir1 C10 C11 C16 -125.4(6) . . . . ?
C9 C10 C11 Ir1 -64.6(4) . . . . ?
C15 C10 C11 Ir1 122.2(6) . . . . ?
C10 C11 C12 C13 -2.0(6) . . . . ?
C16 C11 C12 C13 -169.5(6) . . . . ?
Ir1 C11 C12 C13 63.4(4) . . . . ?
C10 C11 C12 C17 175.5(6) . . . . ?
C16 C11 C12 C17 8.0(10) . . . . ?
Ir1 C11 C12 C17 -119.2(6) . . . . ?
C10 C11 C12 Ir1 -65.3(4) . . . . ?
C16 C11 C12 Ir1 127.1(6) . . . . ?
C11 C12 C13 C9 0.7(6) . . . . ?
C17 C12 C13 C9 -176.8(6) . . . . ?
Ir1 C12 C13 C9 59.2(4) . . . . ?
C11 C12 C13 C18 176.7(6) . . . . ?
C17 C12 C13 C18 -0.8(10) . . . . ?
Ir1 C12 C13 C18 -124.7(6) . . . . ?
C11 C12 C13 Ir1 -58.6(4) . . . . ?
C17 C12 C13 Ir1 123.9(6) . . . . ?
C10 C9 C13 C12 0.9(6) . . . . ?
C14 C9 C13 C12 176.8(6) . . . . ?
Ir1 C9 C13 C12 -59.3(4) . . . . ?
C10 C9 C13 C18 -175.4(5) . . . . ?
C14 C9 C13 C18 0.6(9) . . . . ?
Ir1 C9 C13 C18 124.5(6) . . . . ?
C10 C9 C13 Ir1 60.1(4) . . . . ?
C14 C9 C13 Ir1 -123.9(6) . . . . ?

_refine_diff_density_max         3.211
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.191

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1519001'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H43 B20 Ir N2 O3'
_chemical_formula_weight         791.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.2100(10)
_cell_length_b                   13.1239(13)
_cell_length_c                   14.7976(15)
_cell_angle_alpha                91.425(2)
_cell_angle_beta                 106.823(2)
_cell_angle_gamma                106.644(2)
_cell_volume                     1805.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2544
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.73

_exptl_crystal_description       sheet
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.727
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_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            12765
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7741
_reflns_number_gt                5541
_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-2013 (Sheldrick, 2013)'
_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)+(0.0558P)²+0.2994P] 
 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         7741
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.67942(3) 0.81317(2) 0.20100(2) 0.03450(11) Uani 1 1 d . . . . .
N1 N 0.4382(7) 0.6969(6) 0.2734(5) 0.0460(17) Uani 1 1 d . . . . .
N2 N 0.5763(6) 0.7362(5) 0.2903(5) 0.0433(16) Uani 1 1 d . . . . .
O1 O 0.9033(8) 0.6714(7) 0.6396(6) 0.088(3) Uani 1 1 d . . . . .
O2 O 0.6400(6) 0.9538(4) 0.2467(4) 0.0502(15) Uani 1 1 d . . . . .
O3 O 0.8437(7) 1.0331(5) 0.3583(5) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.3553(8) 0.7044(7) 0.1801(6) 0.0420(19) Uani 1 1 d . . . . .
C2 C 0.3554(8) 0.8260(7) 0.1576(7) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.4067 0.8860 0.2081 0.059 Uiso 1 1 calc R U . . .
B3 B 0.4669(10) 0.7714(7) 0.1138(7) 0.039(2) Uani 1 1 d . . . . .
B4 B 0.3578(10) 0.6328(7) 0.0855(6) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.4105 0.5701 0.0885 0.046 Uiso 1 1 calc R U . . .
B5 B 0.1979(10) 0.6129(8) 0.1210(8) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.1489 0.5381 0.1470 0.062 Uiso 1 1 calc R U . . .
B6 B 0.2015(10) 0.7382(9) 0.1704(8) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.1566 0.7464 0.2284 0.065 Uiso 1 1 calc R U . . .
B7 B 0.1967(10) 0.8241(8) 0.0781(8) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.1454 0.8876 0.0759 0.065 Uiso 1 1 calc R U . . .
B8 B 0.3558(10) 0.8431(8) 0.0447(8) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.4075 0.9187 0.0209 0.060 Uiso 1 1 calc R U . . .
B9 B 0.3512(10) 0.7169(8) -0.0022(7) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.3989 0.7077 -0.0585 0.053 Uiso 1 1 calc R U . . .
B10 B 0.1880(10) 0.6227(9) -0.0011(8) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.1296 0.5542 -0.0565 0.060 Uiso 1 1 calc R U . . .
B11 B 0.0974(10) 0.6863(8) 0.0530(8) 0.056(3) Uani 1 1 d . . . . .
H11 H -0.0206 0.6578 0.0336 0.067 Uiso 1 1 calc R U . . .
B12 B 0.1878(11) 0.7547(8) -0.0266(8) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.1308 0.7722 -0.0969 0.062 Uiso 1 1 calc R U . . .
B13 B 0.6954(15) 1.2265(9) 0.2872(8) 0.068(3) Uani 1 1 d . . . . .
H13 H 0.7609 1.2435 0.2387 0.081 Uiso 1 1 calc R U . . .
B14 B 0.5172(13) 1.1360(10) 0.2510(8) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.4661 1.0931 0.1788 0.076 Uiso 1 1 calc R U . . .
B15 B 0.4856(13) 1.0731(10) 0.3487(10) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.4139 0.9908 0.3416 0.084 Uiso 1 1 calc R U . . .
B16 B 0.6461(14) 1.1235(10) 0.4446(8) 0.066(3) Uani 1 1 d . . . . .
H16 H 0.6806 1.0731 0.4993 0.079 Uiso 1 1 calc R U . . .
B17 B 0.6764(15) 1.2613(11) 0.4736(9) 0.073(4) Uani 1 1 d . . . . .
H17 H 0.7290 1.3007 0.5469 0.087 Uiso 1 1 calc R U . . .
B18 B 0.7106(16) 1.3263(10) 0.3738(10) 0.080(4) Uani 1 1 d . . . . .
H18 H 0.7857 1.4075 0.3822 0.096 Uiso 1 1 calc R U . . .
B19 B 0.5490(18) 1.2783(10) 0.2776(11) 0.090(5) Uani 1 1 d . . . . .
H19 H 0.5171 1.3297 0.2231 0.108 Uiso 1 1 calc R U . . .
B20 B 0.4215(15) 1.1834(11) 0.3125(11) 0.087(5) Uani 1 1 d . . . . .
H20 H 0.3063 1.1724 0.2795 0.105 Uiso 1 1 calc R U . . .
B21 B 0.4999(14) 1.1761(11) 0.4359(10) 0.082(5) Uani 1 1 d . . . . .
H21 H 0.4352 1.1607 0.4849 0.099 Uiso 1 1 calc R U . . .
B22 B 0.5391(15) 1.2988(12) 0.3924(10) 0.087(5) Uani 1 1 d . . . . .
H22 H 0.5008 1.3633 0.4132 0.104 Uiso 1 1 calc R U . . .
C3 C 0.6538(8) 0.7161(6) 0.3797(6) 0.0390(18) Uani 1 1 d . . . . .
C4 C 0.7734(9) 0.7949(7) 0.4373(6) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.8026 0.8605 0.4150 0.061 Uiso 1 1 calc R U . . .
C5 C 0.8491(10) 0.7805(8) 0.5242(7) 0.063(3) Uani 1 1 d . . . . .
H5A H 0.9238 0.8369 0.5634 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8146(10) 0.6827(9) 0.5536(7) 0.064(3) Uani 1 1 d . . . . .
C7 C 0.7041(11) 0.5950(9) 0.4980(7) 0.071(3) Uani 1 1 d . . . . .
H7A H 0.6880 0.5271 0.5178 0.085 Uiso 1 1 calc R U . . .
C8 C 0.6182(10) 0.6134(7) 0.4108(6) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.5386 0.5586 0.3738 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8801(17) 0.5720(14) 0.6765(11) 0.138(7) Uani 1 1 d . . . . .
H9A H 0.7884 0.5521 0.6875 0.208 Uiso 1 1 calc R U . . .
H9B H 0.9546 0.5778 0.7353 0.208 Uiso 1 1 calc R U . . .
H9C H 0.8816 0.5184 0.6317 0.208 Uiso 1 1 calc R U . . .
C10 C 0.6506(9) 1.1082(6) 0.3327(6) 0.045(2) Uani 1 1 d . . . . .
C11 C 0.7594(10) 1.2136(7) 0.4028(7) 0.062(3) Uani 1 1 d . . . . .
H11A H 0.8606 1.2162 0.4261 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7180(8) 1.0195(8) 0.3090(7) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.7585(8) 0.7229(7) 0.1187(6) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.7861(9) 0.8279(7) 0.0907(6) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.8815(8) 0.8991(7) 0.1694(7) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.9252(8) 0.8437(7) 0.2462(6) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.8493(10) 0.7290(7) 0.2170(8) 0.056(2) Uani 1 1 d . . . . .
C18 C 0.6799(10) 0.6188(8) 0.0532(9) 0.081(4) Uani 1 1 d . . . . .
H18A H 0.7473 0.5947 0.0317 0.121 Uiso 1 1 calc R U . . .
H18B H 0.6084 0.6303 -0.0005 0.121 Uiso 1 1 calc R U . . .
H18C H 0.6343 0.5656 0.0871 0.121 Uiso 1 1 calc R U . . .
C19 C 0.7324(12) 0.8548(12) -0.0083(8) 0.091(4) Uani 1 1 d . . . . .
H19A H 0.6562 0.8854 -0.0126 0.137 Uiso 1 1 calc R U . . .
H19B H 0.6969 0.7909 -0.0523 0.137 Uiso 1 1 calc R U . . .
H19C H 0.8095 0.9054 -0.0234 0.137 Uiso 1 1 calc R U . . .
C20 C 0.9414(12) 1.0205(8) 0.1704(9) 0.081(4) Uani 1 1 d . . . . .
H20A H 0.8697 1.0533 0.1732 0.122 Uiso 1 1 calc R U . . .
H20B H 0.9673 1.0355 0.1136 0.122 Uiso 1 1 calc R U . . .
H20C H 1.0249 1.0487 0.2249 0.122 Uiso 1 1 calc R U . . .
C21 C 1.0449(9) 0.8867(9) 0.3392(7) 0.070(3) Uani 1 1 d . . . . .
H21A H 1.1355 0.9106 0.3269 0.105 Uiso 1 1 calc R U . . .
H21B H 1.0459 0.8312 0.3802 0.105 Uiso 1 1 calc R U . . .
H21C H 1.0293 0.9457 0.3695 0.105 Uiso 1 1 calc R U . . .
C22 C 0.8656(12) 0.6373(9) 0.2715(10) 0.092(4) Uani 1 1 d . . . . .
H22A H 0.7735 0.5841 0.2585 0.138 Uiso 1 1 calc R U . . .
H22B H 0.9036 0.6620 0.3383 0.138 Uiso 1 1 calc R U . . .
H22C H 0.9302 0.6068 0.2529 0.138 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 N2 2.033(7) . ?
Ir1 B3 2.083(9) . ?
Ir1 O2 2.132(5) . ?
Ir1 C13 2.141(7) . ?
Ir1 C14 2.194(8) . ?
Ir1 C15 2.236(7) . ?
Ir1 C17 2.271(9) . ?
Ir1 C16 2.311(8) . ?
N1 N2 1.300(8) . ?
N1 C1 1.418(10) . ?
N2 C3 1.406(10) . ?
O1 C6 1.372(12) . ?
O1 C9 1.411(15) . ?
O2 C12 1.170(10) . ?
O3 C12 1.237(10) . ?
C1 C2 1.638(12) . ?
C1 B4 1.676(13) . ?
C1 B5 1.679(12) . ?
C1 B6 1.719(12) . ?
C1 B3 1.774(12) . ?
C2 B8 1.693(14) . ?
C2 B7 1.698(13) . ?
C2 B6 1.727(12) . ?
C2 B3 1.761(12) . ?
B3 B9 1.770(14) . ?
B3 B8 1.790(13) . ?
B3 B4 1.805(12) . ?
B4 B9 1.723(13) . ?
B4 B10 1.799(13) . ?
B4 B5 1.808(14) . ?
B5 B11 1.736(15) . ?
B5 B6 1.769(16) . ?
B5 B10 1.791(15) . ?
B6 B11 1.752(16) . ?
B6 B7 1.792(15) . ?
B7 B12 1.744(17) . ?
B7 B11 1.771(14) . ?
B7 B8 1.785(14) . ?
B8 B9 1.762(15) . ?
B8 B12 1.776(14) . ?
B9 B10 1.772(13) . ?
B9 B12 1.814(14) . ?
B10 B11 1.741(15) . ?
B10 B12 1.782(15) . ?
B11 B12 1.804(15) . ?
B13 C11 1.678(15) . ?
B13 C10 1.702(13) . ?
B13 B18 1.751(16) . ?
B13 B14 1.782(18) . ?
B13 B19 1.783(19) . ?
B14 C10 1.674(14) . ?
B14 B20 1.733(17) . ?
B14 B15 1.746(18) . ?
B14 B19 1.814(17) . ?
B15 C10 1.703(14) . ?
B15 B16 1.768(17) . ?
B15 B20 1.786(19) . ?
B15 B21 1.791(17) . ?
B16 C11 1.669(15) . ?
B16 C10 1.679(14) . ?
B16 B17 1.765(17) . ?
B16 B21 1.791(19) . ?
B17 C11 1.729(16) . ?
B17 B21 1.744(18) . ?
B17 B22 1.76(2) . ?
B17 B18 1.79(2) . ?
B18 C11 1.718(17) . ?
B18 B19 1.77(2) . ?
B18 B22 1.787(18) . ?
B19 B20 1.73(2) . ?
B19 B22 1.75(2) . ?
B20 B22 1.783(18) . ?
B20 B21 1.79(2) . ?
B21 B22 1.73(2) . ?
C3 C4 1.385(11) . ?
C3 C8 1.417(11) . ?
C4 C5 1.344(12) . ?
C5 C6 1.347(14) . ?
C6 C7 1.395(13) . ?
C7 C8 1.405(14) . ?
C10 C12 1.590(13) . ?
C10 C11 1.614(11) . ?
C13 C14 1.422(12) . ?
C13 C17 1.467(13) . ?
C13 C18 1.518(11) . ?
C14 C15 1.395(12) . ?
C14 C19 1.498(14) . ?
C15 C16 1.398(12) . ?
C15 C20 1.532(12) . ?
C16 C17 1.469(12) . ?
C16 C21 1.516(12) . ?
C17 C22 1.487(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 B3 79.6(3) . . ?
N2 Ir1 O2 87.2(3) . . ?
B3 Ir1 O2 84.6(3) . . ?
N2 Ir1 C13 118.2(3) . . ?
B3 Ir1 C13 98.5(3) . . ?
O2 Ir1 C13 154.5(3) . . ?
N2 Ir1 C14 156.3(3) . . ?
B3 Ir1 C14 98.9(3) . . ?
O2 Ir1 C14 116.3(3) . . ?
C13 Ir1 C14 38.3(3) . . ?
N2 Ir1 C15 150.9(3) . . ?
B3 Ir1 C15 129.5(3) . . ?
O2 Ir1 C15 95.8(3) . . ?
C13 Ir1 C15 62.7(3) . . ?
C14 Ir1 C15 36.7(3) . . ?
N2 Ir1 C17 99.7(3) . . ?
B3 Ir1 C17 131.2(4) . . ?
O2 Ir1 C17 144.1(3) . . ?
C13 Ir1 C17 38.7(3) . . ?
C14 Ir1 C17 63.3(3) . . ?
C15 Ir1 C17 61.9(3) . . ?
N2 Ir1 C16 116.1(3) . . ?
B3 Ir1 C16 159.4(3) . . ?
O2 Ir1 C16 108.3(3) . . ?
C13 Ir1 C16 62.9(3) . . ?
C14 Ir1 C16 61.2(3) . . ?
C15 Ir1 C16 35.8(3) . . ?
C17 Ir1 C16 37.4(3) . . ?
N2 N1 C1 114.3(6) . . ?
N1 N2 C3 112.1(6) . . ?
N1 N2 Ir1 126.9(6) . . ?
C3 N2 Ir1 121.0(5) . . ?
C6 O1 C9 120.8(10) . . ?
C12 O2 Ir1 126.0(6) . . ?
N1 C1 C2 114.8(7) . . ?
N1 C1 B4 121.1(7) . . ?
C2 C1 B4 111.3(6) . . ?
N1 C1 B5 123.3(7) . . ?
C2 C1 B5 111.9(6) . . ?
B4 C1 B5 65.2(6) . . ?
N1 C1 B6 116.1(7) . . ?
C2 C1 B6 61.8(5) . . ?
B4 C1 B6 116.9(7) . . ?
B5 C1 B6 62.7(6) . . ?
N1 C1 B3 111.1(6) . . ?
C2 C1 B3 62.0(5) . . ?
B4 C1 B3 63.0(5) . . ?
B5 C1 B3 118.3(7) . . ?
B6 C1 B3 117.2(7) . . ?
C1 C2 B8 110.7(7) . . ?
C1 C2 B7 110.7(6) . . ?
B8 C2 B7 63.5(6) . . ?
C1 C2 B6 61.4(5) . . ?
B8 C2 B6 116.2(7) . . ?
B7 C2 B6 63.1(6) . . ?
C1 C2 B3 62.8(5) . . ?
B8 C2 B3 62.4(5) . . ?
B7 C2 B3 116.3(7) . . ?
B6 C2 B3 117.5(7) . . ?
C2 B3 B9 100.6(6) . . ?
C2 B3 C1 55.2(5) . . ?
B9 B3 C1 99.0(6) . . ?
C2 B3 B8 57.0(5) . . ?
B9 B3 B8 59.3(6) . . ?
C1 B3 B8 100.5(6) . . ?
C2 B3 B4 100.2(6) . . ?
B9 B3 B4 57.6(5) . . ?
C1 B3 B4 55.8(5) . . ?
B8 B3 B4 104.6(6) . . ?
C2 B3 Ir1 114.5(5) . . ?
B9 B3 Ir1 143.8(6) . . ?
C1 B3 Ir1 107.9(5) . . ?
B8 B3 Ir1 134.7(6) . . ?
B4 B3 Ir1 120.5(5) . . ?
C1 B4 B9 104.9(7) . . ?
C1 B4 B10 103.1(7) . . ?
B9 B4 B10 60.4(5) . . ?
C1 B4 B3 61.2(5) . . ?
B9 B4 B3 60.2(5) . . ?
B10 B4 B3 109.4(6) . . ?
C1 B4 B5 57.5(5) . . ?
B9 B4 B5 108.3(7) . . ?
B10 B4 B5 59.5(5) . . ?
B3 B4 B5 110.3(7) . . ?
C1 B5 B11 104.4(7) . . ?
C1 B5 B6 59.7(5) . . ?
B11 B5 B6 60.0(6) . . ?
C1 B5 B10 103.3(6) . . ?
B11 B5 B10 59.1(6) . . ?
B6 B5 B10 107.5(7) . . ?
C1 B5 B4 57.3(5) . . ?
B11 B5 B4 107.2(7) . . ?
B6 B5 B4 108.0(6) . . ?
B10 B5 B4 60.0(5) . . ?
C1 B6 C2 56.8(5) . . ?
C1 B6 B11 102.0(7) . . ?
C2 B6 B11 103.2(7) . . ?
C1 B6 B5 57.5(5) . . ?
C2 B6 B5 103.6(7) . . ?
B11 B6 B5 59.1(6) . . ?
C1 B6 B7 102.8(7) . . ?
C2 B6 B7 57.7(5) . . ?
B11 B6 B7 60.0(6) . . ?
B5 B6 B7 107.0(8) . . ?
C2 B7 B12 105.3(7) . . ?
C2 B7 B11 103.6(7) . . ?
B12 B7 B11 61.7(6) . . ?
C2 B7 B8 58.1(5) . . ?
B12 B7 B8 60.4(6) . . ?
B11 B7 B8 108.3(8) . . ?
C2 B7 B6 59.2(5) . . ?
B12 B7 B6 109.9(7) . . ?
B11 B7 B6 58.9(6) . . ?
B8 B7 B6 108.5(7) . . ?
C2 B8 B9 103.7(7) . . ?
C2 B8 B12 104.2(7) . . ?
B9 B8 B12 61.7(6) . . ?
C2 B8 B7 58.4(6) . . ?
B9 B8 B7 107.2(7) . . ?
B12 B8 B7 58.7(6) . . ?
C2 B8 B3 60.7(5) . . ?
B9 B8 B3 59.8(5) . . ?
B12 B8 B3 111.4(7) . . ?
B7 B8 B3 110.6(7) . . ?
B4 B9 B8 109.4(7) . . ?
B4 B9 B3 62.2(5) . . ?
B8 B9 B3 60.9(5) . . ?
B4 B9 B10 61.9(5) . . ?
B8 B9 B10 107.8(7) . . ?
B3 B9 B10 112.3(7) . . ?
B4 B9 B12 109.8(7) . . ?
B8 B9 B12 59.5(6) . . ?
B3 B9 B12 110.5(7) . . ?
B10 B9 B12 59.6(5) . . ?
B11 B10 B9 109.1(7) . . ?
B11 B10 B12 61.6(6) . . ?
B9 B10 B12 61.4(6) . . ?
B11 B10 B5 58.8(6) . . ?
B9 B10 B5 106.9(7) . . ?
B12 B10 B5 108.7(8) . . ?
B11 B10 B4 107.4(7) . . ?
B9 B10 B4 57.7(5) . . ?
B12 B10 B4 107.8(7) . . ?
B5 B10 B4 60.5(5) . . ?
B5 B11 B10 62.0(6) . . ?
B5 B11 B6 61.0(6) . . ?
B10 B11 B6 110.6(7) . . ?
B5 B11 B7 109.4(7) . . ?
B10 B11 B7 107.5(7) . . ?
B6 B11 B7 61.1(6) . . ?
B5 B11 B12 110.2(7) . . ?
B10 B11 B12 60.3(6) . . ?
B6 B11 B12 109.0(7) . . ?
B7 B11 B12 58.4(6) . . ?
B7 B12 B8 60.9(6) . . ?
B7 B12 B10 106.9(7) . . ?
B8 B12 B10 106.7(7) . . ?
B7 B12 B11 59.9(6) . . ?
B8 B12 B11 107.2(8) . . ?
B10 B12 B11 58.1(6) . . ?
B7 B12 B9 106.7(7) . . ?
B8 B12 B9 58.8(6) . . ?
B10 B12 B9 59.0(5) . . ?
B11 B12 B9 104.5(7) . . ?
C11 B13 C10 57.0(5) . . ?
C11 B13 B18 60.1(7) . . ?
C10 B13 B18 106.2(8) . . ?
C11 B13 B14 103.9(8) . . ?
C10 B13 B14 57.4(6) . . ?
B18 B13 B14 109.4(9) . . ?
C11 B13 B19 105.5(9) . . ?
C10 B13 B19 105.1(9) . . ?
B18 B13 B19 60.2(8) . . ?
B14 B13 B19 61.2(8) . . ?
C10 B14 B20 106.6(9) . . ?
C10 B14 B15 59.7(6) . . ?
B20 B14 B15 61.8(8) . . ?
C10 B14 B13 58.9(6) . . ?
B20 B14 B13 107.1(8) . . ?
B15 B14 B13 108.7(8) . . ?
C10 B14 B19 104.9(8) . . ?
B20 B14 B19 58.4(8) . . ?
B15 B14 B19 108.2(9) . . ?
B13 B14 B19 59.5(7) . . ?
C10 B15 B14 58.1(6) . . ?
C10 B15 B16 57.8(6) . . ?
B14 B15 B16 106.5(9) . . ?
C10 B15 B20 103.1(9) . . ?
B14 B15 B20 58.8(8) . . ?
B16 B15 B20 107.5(9) . . ?
C10 B15 B21 103.9(8) . . ?
B14 B15 B21 106.7(9) . . ?
B16 B15 B21 60.4(8) . . ?
B20 B15 B21 59.9(8) . . ?
C11 B16 C10 57.7(6) . . ?
C11 B16 B17 60.4(7) . . ?
C10 B16 B17 106.6(9) . . ?
C11 B16 B15 106.0(9) . . ?
C10 B16 B15 59.1(6) . . ?
B17 B16 B15 108.7(10) . . ?
C11 B16 B21 104.8(9) . . ?
C10 B16 B21 104.9(9) . . ?
B17 B16 B21 58.7(7) . . ?
B15 B16 B21 60.4(7) . . ?
C11 B17 B21 104.3(8) . . ?
C11 B17 B22 104.2(8) . . ?
B21 B17 B22 59.2(8) . . ?
C11 B17 B16 57.1(6) . . ?
B21 B17 B16 61.4(8) . . ?
B22 B17 B16 107.9(9) . . ?
C11 B17 B18 58.3(6) . . ?
B21 B17 B18 107.7(10) . . ?
B22 B17 B18 60.3(8) . . ?
B16 B17 B18 106.7(8) . . ?
C11 B18 B13 57.9(6) . . ?
C11 B18 B19 104.2(8) . . ?
B13 B18 B19 60.8(8) . . ?
C11 B18 B22 103.5(9) . . ?
B13 B18 B22 107.1(10) . . ?
B19 B18 B22 58.8(8) . . ?
C11 B18 B17 58.9(7) . . ?
B13 B18 B17 107.2(9) . . ?
B19 B18 B17 106.4(9) . . ?
B22 B18 B17 58.9(8) . . ?
B20 B19 B22 61.6(8) . . ?
B20 B19 B18 109.9(10) . . ?
B22 B19 B18 60.9(8) . . ?
B20 B19 B13 107.0(8) . . ?
B22 B19 B13 107.3(10) . . ?
B18 B19 B13 59.0(7) . . ?
B20 B19 B14 58.4(7) . . ?
B22 B19 B14 107.2(9) . . ?
B18 B19 B14 106.9(8) . . ?
B13 B19 B14 59.4(7) . . ?
B14 B20 B19 63.1(8) . . ?
B14 B20 B22 109.3(9) . . ?
B19 B20 B22 59.6(8) . . ?
B14 B20 B15 59.5(7) . . ?
B19 B20 B15 110.1(9) . . ?
B22 B20 B15 107.3(10) . . ?
B14 B20 B21 107.5(9) . . ?
B19 B20 B21 106.9(9) . . ?
B22 B20 B21 58.0(8) . . ?
B15 B20 B21 60.2(8) . . ?
B22 B21 B17 60.9(8) . . ?
B22 B21 B20 60.9(8) . . ?
B17 B21 B20 109.0(10) . . ?
B22 B21 B15 109.4(9) . . ?
B17 B21 B15 108.6(8) . . ?
B20 B21 B15 59.9(7) . . ?
B22 B21 B16 108.0(8) . . ?
B17 B21 B16 59.9(7) . . ?
B20 B21 B16 106.5(8) . . ?
B15 B21 B16 59.1(7) . . ?
B21 B22 B19 108.6(9) . . ?
B21 B22 B17 59.9(9) . . ?
B19 B22 B17 109.0(9) . . ?
B21 B22 B20 61.1(8) . . ?
B19 B22 B20 58.8(8) . . ?
B17 B22 B20 108.4(10) . . ?
B21 B22 B18 108.6(10) . . ?
B19 B22 B18 60.2(8) . . ?
B17 B22 B18 60.8(8) . . ?
B20 B22 B18 107.1(8) . . ?
C4 C3 N2 120.5(7) . . ?
C4 C3 C8 118.0(8) . . ?
N2 C3 C8 121.3(7) . . ?
C5 C4 C3 122.8(9) . . ?
C4 C5 C6 118.7(9) . . ?
C5 C6 O1 115.7(9) . . ?
C5 C6 C7 123.2(10) . . ?
O1 C6 C7 120.9(10) . . ?
C6 C7 C8 117.3(9) . . ?
C7 C8 C3 119.4(8) . . ?
C12 C10 C11 117.0(7) . . ?
C12 C10 B14 121.5(7) . . ?
C11 C10 B14 111.9(7) . . ?
C12 C10 B16 116.4(8) . . ?
C11 C10 B16 60.9(6) . . ?
B14 C10 B16 114.3(8) . . ?
C12 C10 B13 117.2(7) . . ?
C11 C10 B13 60.7(6) . . ?
B14 C10 B13 63.7(7) . . ?
B16 C10 B13 113.1(7) . . ?
C12 C10 B15 120.9(7) . . ?
C11 C10 B15 111.7(7) . . ?
B14 C10 B15 62.3(7) . . ?
B16 C10 B15 63.0(7) . . ?
B13 C10 B15 114.7(8) . . ?
C10 C11 B16 61.5(6) . . ?
C10 C11 B13 62.2(6) . . ?
B16 C11 B13 114.8(8) . . ?
C10 C11 B18 112.0(8) . . ?
B16 C11 B18 114.9(9) . . ?
B13 C11 B18 62.1(7) . . ?
C10 C11 B17 111.3(8) . . ?
B16 C11 B17 62.5(7) . . ?
B13 C11 B17 113.8(9) . . ?
B18 C11 B17 62.8(7) . . ?
O2 C12 O3 131.5(10) . . ?
O2 C12 C10 113.9(7) . . ?
O3 C12 C10 114.6(8) . . ?
C14 C13 C17 108.4(7) . . ?
C14 C13 C18 126.3(9) . . ?
C17 C13 C18 123.6(9) . . ?
C14 C13 Ir1 72.9(4) . . ?
C17 C13 Ir1 75.4(5) . . ?
C18 C13 Ir1 129.5(6) . . ?
C15 C14 C13 107.9(8) . . ?
C15 C14 C19 126.4(9) . . ?
C13 C14 C19 125.4(9) . . ?
C15 C14 Ir1 73.3(5) . . ?
C13 C14 Ir1 68.8(4) . . ?
C19 C14 Ir1 127.6(6) . . ?
C14 C15 C16 110.6(8) . . ?
C14 C15 C20 125.3(9) . . ?
C16 C15 C20 123.9(9) . . ?
C14 C15 Ir1 70.0(4) . . ?
C16 C15 Ir1 75.1(4) . . ?
C20 C15 Ir1 125.8(6) . . ?
C15 C16 C17 107.9(7) . . ?
C15 C16 C21 128.2(8) . . ?
C17 C16 C21 123.3(9) . . ?
C15 C16 Ir1 69.2(4) . . ?
C17 C16 Ir1 69.8(4) . . ?
C21 C16 Ir1 133.4(6) . . ?
C13 C17 C16 104.9(7) . . ?
C13 C17 C22 126.6(10) . . ?
C16 C17 C22 128.4(10) . . ?
C13 C17 Ir1 65.8(4) . . ?
C16 C17 Ir1 72.8(5) . . ?
C22 C17 Ir1 127.8(6) . . ?

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
C1 N1 N2 C3 -173.3(7) . . . . ?
C1 N1 N2 Ir1 4.2(10) . . . . ?
N2 N1 C1 C2 -70.3(9) . . . . ?
N2 N1 C1 B4 68.0(9) . . . . ?
N2 N1 C1 B5 147.1(8) . . . . ?
N2 N1 C1 B6 -139.6(7) . . . . ?
N2 N1 C1 B3 -2.4(10) . . . . ?
N1 C1 C2 B8 143.0(6) . . . . ?
B4 C1 C2 B8 0.7(8) . . . . ?
B5 C1 C2 B8 -70.1(8) . . . . ?
B6 C1 C2 B8 -109.3(7) . . . . ?
B3 C1 C2 B8 41.3(6) . . . . ?
N1 C1 C2 B7 -148.5(7) . . . . ?
B4 C1 C2 B7 69.2(8) . . . . ?
B5 C1 C2 B7 -1.6(10) . . . . ?
B6 C1 C2 B7 -40.8(7) . . . . ?
B3 C1 C2 B7 109.8(8) . . . . ?
N1 C1 C2 B6 -107.6(8) . . . . ?
B4 C1 C2 B6 110.0(7) . . . . ?
B5 C1 C2 B6 39.2(7) . . . . ?
B3 C1 C2 B6 150.7(7) . . . . ?
N1 C1 C2 B3 101.7(7) . . . . ?
B4 C1 C2 B3 -40.6(6) . . . . ?
B5 C1 C2 B3 -111.4(7) . . . . ?
B6 C1 C2 B3 -150.7(7) . . . . ?
C1 C2 B3 B9 93.6(6) . . . . ?
B8 C2 B3 B9 -42.2(6) . . . . ?
B7 C2 B3 B9 -7.3(8) . . . . ?
B6 C2 B3 B9 64.6(9) . . . . ?
B8 C2 B3 C1 -135.8(7) . . . . ?
B7 C2 B3 C1 -100.9(7) . . . . ?
B6 C2 B3 C1 -29.0(7) . . . . ?
C1 C2 B3 B8 135.8(7) . . . . ?
B7 C2 B3 B8 34.9(7) . . . . ?
B6 C2 B3 B8 106.8(8) . . . . ?
C1 C2 B3 B4 34.9(5) . . . . ?
B8 C2 B3 B4 -100.9(7) . . . . ?
B7 C2 B3 B4 -65.9(8) . . . . ?
B6 C2 B3 B4 5.9(9) . . . . ?
C1 C2 B3 Ir1 -95.5(6) . . . . ?
B8 C2 B3 Ir1 128.7(6) . . . . ?
B7 C2 B3 Ir1 163.7(6) . . . . ?
B6 C2 B3 Ir1 -124.5(7) . . . . ?
N1 C1 B3 C2 -107.7(7) . . . . ?
B4 C1 B3 C2 137.1(7) . . . . ?
B5 C1 B3 C2 101.1(8) . . . . ?
B6 C1 B3 C2 29.0(7) . . . . ?
N1 C1 B3 B9 155.5(7) . . . . ?
C2 C1 B3 B9 -96.7(6) . . . . ?
B4 C1 B3 B9 40.3(6) . . . . ?
B5 C1 B3 B9 4.3(9) . . . . ?
B6 C1 B3 B9 -67.7(8) . . . . ?
N1 C1 B3 B8 -144.2(7) . . . . ?
C2 C1 B3 B8 -36.5(6) . . . . ?
B4 C1 B3 B8 100.6(7) . . . . ?
B5 C1 B3 B8 64.6(9) . . . . ?
B6 C1 B3 B8 -7.4(9) . . . . ?
N1 C1 B3 B4 115.2(8) . . . . ?
C2 C1 B3 B4 -137.1(7) . . . . ?
B5 C1 B3 B4 -36.0(7) . . . . ?
B6 C1 B3 B4 -108.0(8) . . . . ?
N1 C1 B3 Ir1 0.1(8) . . . . ?
C2 C1 B3 Ir1 107.8(6) . . . . ?
B4 C1 B3 Ir1 -115.1(6) . . . . ?
B5 C1 B3 Ir1 -151.1(6) . . . . ?
B6 C1 B3 Ir1 136.9(6) . . . . ?
N1 C1 B4 B9 -142.3(7) . . . . ?
C2 C1 B4 B9 -2.6(8) . . . . ?
B5 C1 B4 B9 102.4(7) . . . . ?
B6 C1 B4 B9 65.6(8) . . . . ?
B3 C1 B4 B9 -42.8(6) . . . . ?
N1 C1 B4 B10 155.3(7) . . . . ?
C2 C1 B4 B10 -65.0(7) . . . . ?
B5 C1 B4 B10 40.1(6) . . . . ?
B6 C1 B4 B10 3.2(9) . . . . ?
B3 C1 B4 B10 -105.2(7) . . . . ?
N1 C1 B4 B3 -99.5(7) . . . . ?
C2 C1 B4 B3 40.2(6) . . . . ?
B5 C1 B4 B3 145.3(7) . . . . ?
B6 C1 B4 B3 108.4(8) . . . . ?
N1 C1 B4 B5 115.3(8) . . . . ?
C2 C1 B4 B5 -105.1(7) . . . . ?
B6 C1 B4 B5 -36.8(7) . . . . ?
B3 C1 B4 B5 -145.3(7) . . . . ?
C2 B3 B4 C1 -34.6(6) . . . . ?
B9 B3 B4 C1 -130.8(7) . . . . ?
B8 B3 B4 C1 -92.9(7) . . . . ?
Ir1 B3 B4 C1 91.9(7) . . . . ?
C2 B3 B4 B9 96.2(7) . . . . ?
C1 B3 B4 B9 130.8(7) . . . . ?
B8 B3 B4 B9 37.9(7) . . . . ?
Ir1 B3 B4 B9 -137.3(7) . . . . ?
C2 B3 B4 B10 59.9(8) . . . . ?
B9 B3 B4 B10 -36.2(6) . . . . ?
C1 B3 B4 B10 94.6(7) . . . . ?
B8 B3 B4 B10 1.6(9) . . . . ?
Ir1 B3 B4 B10 -173.6(6) . . . . ?
C2 B3 B4 B5 -3.8(8) . . . . ?
B9 B3 B4 B5 -100.0(7) . . . . ?
C1 B3 B4 B5 30.8(6) . . . . ?
B8 B3 B4 B5 -62.1(8) . . . . ?
Ir1 B3 B4 B5 122.7(6) . . . . ?
N1 C1 B5 B11 146.4(8) . . . . ?
C2 C1 B5 B11 2.8(10) . . . . ?
B4 C1 B5 B11 -101.4(8) . . . . ?
B6 C1 B5 B11 41.6(7) . . . . ?
B3 C1 B5 B11 -66.2(9) . . . . ?
N1 C1 B5 B6 104.7(9) . . . . ?
C2 C1 B5 B6 -38.9(7) . . . . ?
B4 C1 B5 B6 -143.0(7) . . . . ?
B3 C1 B5 B6 -107.8(8) . . . . ?
N1 C1 B5 B10 -152.5(7) . . . . ?
C2 C1 B5 B10 63.9(9) . . . . ?
B4 C1 B5 B10 -40.3(7) . . . . ?
B6 C1 B5 B10 102.7(8) . . . . ?
B3 C1 B5 B10 -5.1(10) . . . . ?
N1 C1 B5 B4 -112.2(9) . . . . ?
C2 C1 B5 B4 104.2(7) . . . . ?
B6 C1 B5 B4 143.0(7) . . . . ?
B3 C1 B5 B4 35.2(6) . . . . ?
B9 B4 B5 C1 -96.3(7) . . . . ?
B10 B4 B5 C1 -133.3(7) . . . . ?
B3 B4 B5 C1 -32.2(6) . . . . ?
C1 B4 B5 B11 96.4(8) . . . . ?
B9 B4 B5 B11 0.1(9) . . . . ?
B10 B4 B5 B11 -37.0(7) . . . . ?
B3 B4 B5 B11 64.2(9) . . . . ?
C1 B4 B5 B6 33.1(7) . . . . ?
B9 B4 B5 B6 -63.2(9) . . . . ?
B10 B4 B5 B6 -100.2(8) . . . . ?
B3 B4 B5 B6 0.9(9) . . . . ?
C1 B4 B5 B10 133.3(7) . . . . ?
B9 B4 B5 B10 37.0(7) . . . . ?
B3 B4 B5 B10 101.2(7) . . . . ?
N1 C1 B6 C2 105.6(8) . . . . ?
B4 C1 B6 C2 -100.9(7) . . . . ?
B5 C1 B6 C2 -138.7(7) . . . . ?
B3 C1 B6 C2 -29.1(7) . . . . ?
N1 C1 B6 B11 -156.4(7) . . . . ?
C2 C1 B6 B11 98.0(7) . . . . ?
B4 C1 B6 B11 -2.9(9) . . . . ?
B5 C1 B6 B11 -40.6(6) . . . . ?
B3 C1 B6 B11 68.9(8) . . . . ?
N1 C1 B6 B5 -115.8(8) . . . . ?
C2 C1 B6 B5 138.7(7) . . . . ?
B4 C1 B6 B5 37.7(7) . . . . ?
B3 C1 B6 B5 109.6(8) . . . . ?
N1 C1 B6 B7 142.0(7) . . . . ?
C2 C1 B6 B7 36.5(6) . . . . ?
B4 C1 B6 B7 -64.4(9) . . . . ?
B5 C1 B6 B7 -102.2(8) . . . . ?
B3 C1 B6 B7 7.4(9) . . . . ?
B8 C2 B6 C1 100.4(8) . . . . ?
B7 C2 B6 C1 136.7(8) . . . . ?
B3 C2 B6 C1 29.4(7) . . . . ?
C1 C2 B6 B11 -95.9(7) . . . . ?
B8 C2 B6 B11 4.5(10) . . . . ?
B7 C2 B6 B11 40.8(7) . . . . ?
B3 C2 B6 B11 -66.4(9) . . . . ?
C1 C2 B6 B5 -35.0(6) . . . . ?
B8 C2 B6 B5 65.4(9) . . . . ?
B7 C2 B6 B5 101.7(8) . . . . ?
B3 C2 B6 B5 -5.5(10) . . . . ?
C1 C2 B6 B7 -136.7(8) . . . . ?
B8 C2 B6 B7 -36.3(8) . . . . ?
B3 C2 B6 B7 -107.2(8) . . . . ?
B11 B5 B6 C1 -132.0(7) . . . . ?
B10 B5 B6 C1 -95.5(7) . . . . ?
B4 B5 B6 C1 -32.2(6) . . . . ?
C1 B5 B6 C2 34.6(6) . . . . ?
B11 B5 B6 C2 -97.4(8) . . . . ?
B10 B5 B6 C2 -60.8(8) . . . . ?
B4 B5 B6 C2 2.5(9) . . . . ?
C1 B5 B6 B11 132.0(7) . . . . ?
B10 B5 B6 B11 36.5(6) . . . . ?
B4 B5 B6 B11 99.9(7) . . . . ?
C1 B5 B6 B7 94.6(7) . . . . ?
B11 B5 B6 B7 -37.5(6) . . . . ?
B10 B5 B6 B7 -0.9(8) . . . . ?
B4 B5 B6 B7 62.4(8) . . . . ?
C1 C2 B7 B12 -64.2(8) . . . . ?
B8 C2 B7 B12 39.3(7) . . . . ?
B6 C2 B7 B12 -104.3(7) . . . . ?
B3 C2 B7 B12 4.8(9) . . . . ?
C1 C2 B7 B11 -0.3(9) . . . . ?
B8 C2 B7 B11 103.3(8) . . . . ?
B6 C2 B7 B11 -40.4(7) . . . . ?
B3 C2 B7 B11 68.7(9) . . . . ?
C1 C2 B7 B8 -103.5(7) . . . . ?
B6 C2 B7 B8 -143.6(7) . . . . ?
B3 C2 B7 B8 -34.5(7) . . . . ?
C1 C2 B7 B6 40.1(7) . . . . ?
B8 C2 B7 B6 143.6(7) . . . . ?
B3 C2 B7 B6 109.1(8) . . . . ?
C1 B6 B7 C2 -36.1(6) . . . . ?
B11 B6 B7 C2 -132.7(7) . . . . ?
B5 B6 B7 C2 -95.6(7) . . . . ?
C1 B6 B7 B12 60.4(8) . . . . ?
C2 B6 B7 B12 96.4(7) . . . . ?
B11 B6 B7 B12 -36.3(7) . . . . ?
B5 B6 B7 B12 0.8(9) . . . . ?
C1 B6 B7 B11 96.6(7) . . . . ?
C2 B6 B7 B11 132.7(7) . . . . ?
B5 B6 B7 B11 37.1(6) . . . . ?
C1 B6 B7 B8 -4.0(9) . . . . ?
C2 B6 B7 B8 32.1(7) . . . . ?
B11 B6 B7 B8 -100.6(8) . . . . ?
B5 B6 B7 B8 -63.5(9) . . . . ?
C1 C2 B8 B9 1.5(8) . . . . ?
B7 C2 B8 B9 -102.0(7) . . . . ?
B6 C2 B8 B9 -65.9(9) . . . . ?
B3 C2 B8 B9 43.0(6) . . . . ?
C1 C2 B8 B12 65.3(8) . . . . ?
B7 C2 B8 B12 -38.2(7) . . . . ?
B6 C2 B8 B12 -2.1(10) . . . . ?
B3 C2 B8 B12 106.8(7) . . . . ?
C1 C2 B8 B7 103.5(7) . . . . ?
B6 C2 B8 B7 36.1(7) . . . . ?
B3 C2 B8 B7 145.0(7) . . . . ?
C1 C2 B8 B3 -41.5(6) . . . . ?
B7 C2 B8 B3 -145.0(7) . . . . ?
B6 C2 B8 B3 -108.9(8) . . . . ?
B12 B7 B8 C2 -135.4(7) . . . . ?
B11 B7 B8 C2 -94.9(8) . . . . ?
B6 B7 B8 C2 -32.5(7) . . . . ?
C2 B7 B8 B9 95.7(7) . . . . ?
B12 B7 B8 B9 -39.7(7) . . . . ?
B11 B7 B8 B9 0.8(10) . . . . ?
B6 B7 B8 B9 63.2(9) . . . . ?
C2 B7 B8 B12 135.4(7) . . . . ?
B11 B7 B8 B12 40.5(7) . . . . ?
B6 B7 B8 B12 102.9(8) . . . . ?
C2 B7 B8 B3 32.3(7) . . . . ?
B12 B7 B8 B3 -103.1(8) . . . . ?
B11 B7 B8 B3 -62.7(10) . . . . ?
B6 B7 B8 B3 -0.2(10) . . . . ?
B9 B3 B8 C2 129.9(7) . . . . ?
C1 B3 B8 C2 35.6(6) . . . . ?
B4 B3 B8 C2 92.8(7) . . . . ?
Ir1 B3 B8 C2 -93.0(8) . . . . ?
C2 B3 B8 B9 -129.9(7) . . . . ?
C1 B3 B8 B9 -94.3(6) . . . . ?
B4 B3 B8 B9 -37.1(6) . . . . ?
Ir1 B3 B8 B9 137.1(9) . . . . ?
C2 B3 B8 B12 -94.7(8) . . . . ?
B9 B3 B8 B12 35.2(7) . . . . ?
C1 B3 B8 B12 -59.1(9) . . . . ?
B4 B3 B8 B12 -1.9(9) . . . . ?
Ir1 B3 B8 B12 172.3(7) . . . . ?
C2 B3 B8 B7 -31.4(7) . . . . ?
B9 B3 B8 B7 98.5(8) . . . . ?
C1 B3 B8 B7 4.2(9) . . . . ?
B4 B3 B8 B7 61.4(9) . . . . ?
Ir1 B3 B8 B7 -124.4(8) . . . . ?
C1 B4 B9 B8 3.6(8) . . . . ?
B10 B4 B9 B8 100.3(7) . . . . ?
B3 B4 B9 B8 -39.8(6) . . . . ?
B5 B4 B9 B8 63.7(8) . . . . ?
C1 B4 B9 B3 43.3(6) . . . . ?
B10 B4 B9 B3 140.1(7) . . . . ?
B5 B4 B9 B3 103.4(7) . . . . ?
C1 B4 B9 B10 -96.8(7) . . . . ?
B3 B4 B9 B10 -140.1(7) . . . . ?
B5 B4 B9 B10 -36.7(7) . . . . ?
C1 B4 B9 B12 -60.0(8) . . . . ?
B10 B4 B9 B12 36.7(7) . . . . ?
B3 B4 B9 B12 -103.4(8) . . . . ?
B5 B4 B9 B12 0.1(9) . . . . ?
C2 B8 B9 B4 -3.1(8) . . . . ?
B12 B8 B9 B4 -102.1(7) . . . . ?
B7 B8 B9 B4 -63.8(9) . . . . ?
B3 B8 B9 B4 40.4(6) . . . . ?
C2 B8 B9 B3 -43.5(6) . . . . ?
B12 B8 B9 B3 -142.4(7) . . . . ?
B7 B8 B9 B3 -104.2(8) . . . . ?
C2 B8 B9 B10 62.6(8) . . . . ?
B12 B8 B9 B10 -36.3(7) . . . . ?
B7 B8 B9 B10 1.9(9) . . . . ?
B3 B8 B9 B10 106.1(7) . . . . ?
C2 B8 B9 B12 98.9(7) . . . . ?
B7 B8 B9 B12 38.3(7) . . . . ?
B3 B8 B9 B12 142.4(7) . . . . ?
C2 B3 B9 B4 -95.4(6) . . . . ?
C1 B3 B9 B4 -39.4(6) . . . . ?
B8 B3 B9 B4 -136.3(7) . . . . ?
Ir1 B3 B9 B4 98.6(10) . . . . ?
C2 B3 B9 B8 40.9(6) . . . . ?
C1 B3 B9 B8 97.0(6) . . . . ?
B4 B3 B9 B8 136.3(7) . . . . ?
Ir1 B3 B9 B8 -125.1(10) . . . . ?
C2 B3 B9 B10 -57.7(8) . . . . ?
C1 B3 B9 B10 -1.7(8) . . . . ?
B8 B3 B9 B10 -98.6(8) . . . . ?
B4 B3 B9 B10 37.7(7) . . . . ?
Ir1 B3 B9 B10 136.3(9) . . . . ?
C2 B3 B9 B12 6.7(8) . . . . ?
C1 B3 B9 B12 62.8(7) . . . . ?
B8 B3 B9 B12 -34.1(6) . . . . ?
B4 B3 B9 B12 102.2(7) . . . . ?
Ir1 B3 B9 B12 -159.2(8) . . . . ?
B4 B9 B10 B11 98.9(8) . . . . ?
B8 B9 B10 B11 -4.0(10) . . . . ?
B3 B9 B10 B11 61.1(9) . . . . ?
B12 B9 B10 B11 -40.3(7) . . . . ?
B4 B9 B10 B12 139.2(8) . . . . ?
B8 B9 B10 B12 36.3(7) . . . . ?
B3 B9 B10 B12 101.4(8) . . . . ?
B4 B9 B10 B5 36.7(7) . . . . ?
B8 B9 B10 B5 -66.2(9) . . . . ?
B3 B9 B10 B5 -1.1(10) . . . . ?
B12 B9 B10 B5 -102.5(8) . . . . ?
B8 B9 B10 B4 -102.9(8) . . . . ?
B3 B9 B10 B4 -37.8(6) . . . . ?
B12 B9 B10 B4 -139.2(8) . . . . ?
C1 B5 B10 B11 -99.0(7) . . . . ?
B6 B5 B10 B11 -36.9(6) . . . . ?
B4 B5 B10 B11 -138.0(7) . . . . ?
C1 B5 B10 B9 3.5(9) . . . . ?
B11 B5 B10 B9 102.4(8) . . . . ?
B6 B5 B10 B9 65.5(8) . . . . ?
B4 B5 B10 B9 -35.5(6) . . . . ?
C1 B5 B10 B12 -61.4(8) . . . . ?
B11 B5 B10 B12 37.6(7) . . . . ?
B6 B5 B10 B12 0.7(9) . . . . ?
B4 B5 B10 B12 -100.3(7) . . . . ?
C1 B5 B10 B4 39.0(6) . . . . ?
B11 B5 B10 B4 138.0(7) . . . . ?
B6 B5 B10 B4 101.1(7) . . . . ?
C1 B4 B10 B11 -2.1(8) . . . . ?
B9 B4 B10 B11 -102.0(8) . . . . ?
B3 B4 B10 B11 -65.8(8) . . . . ?
B5 B4 B10 B11 36.9(6) . . . . ?
C1 B4 B10 B9 99.8(7) . . . . ?
B3 B4 B10 B9 36.2(7) . . . . ?
B5 B4 B10 B9 138.8(8) . . . . ?
C1 B4 B10 B12 62.8(8) . . . . ?
B9 B4 B10 B12 -37.0(7) . . . . ?
B3 B4 B10 B12 -0.9(9) . . . . ?
B5 B4 B10 B12 101.8(8) . . . . ?
C1 B4 B10 B5 -39.0(6) . . . . ?
B9 B4 B10 B5 -138.8(8) . . . . ?
B3 B4 B10 B5 -102.7(7) . . . . ?
C1 B5 B11 B10 97.1(7) . . . . ?
B6 B5 B11 B10 138.6(7) . . . . ?
B4 B5 B11 B10 37.4(7) . . . . ?
C1 B5 B11 B6 -41.5(6) . . . . ?
B10 B5 B11 B6 -138.6(7) . . . . ?
B4 B5 B11 B6 -101.2(7) . . . . ?
C1 B5 B11 B7 -2.9(10) . . . . ?
B6 B5 B11 B7 38.6(7) . . . . ?
B10 B5 B11 B7 -100.0(8) . . . . ?
B4 B5 B11 B7 -62.6(10) . . . . ?
C1 B5 B11 B12 59.6(10) . . . . ?
B6 B5 B11 B12 101.1(8) . . . . ?
B10 B5 B11 B12 -37.5(7) . . . . ?
B4 B5 B11 B12 -0.2(10) . . . . ?
B9 B10 B11 B5 -98.6(7) . . . . ?
B12 B10 B11 B5 -138.9(7) . . . . ?
B4 B10 B11 B5 -37.6(6) . . . . ?
B9 B10 B11 B6 -60.5(9) . . . . ?
B12 B10 B11 B6 -100.7(8) . . . . ?
B5 B10 B11 B6 38.1(7) . . . . ?
B4 B10 B11 B6 0.5(10) . . . . ?
B9 B10 B11 B7 4.5(10) . . . . ?
B12 B10 B11 B7 -35.7(7) . . . . ?
B5 B10 B11 B7 103.1(8) . . . . ?
B4 B10 B11 B7 65.5(9) . . . . ?
B9 B10 B11 B12 40.3(7) . . . . ?
B5 B10 B11 B12 138.9(7) . . . . ?
B4 B10 B11 B12 101.3(7) . . . . ?
C1 B6 B11 B5 39.8(6) . . . . ?
C2 B6 B11 B5 98.1(7) . . . . ?
B7 B6 B11 B5 137.8(7) . . . . ?
C1 B6 B11 B10 1.3(9) . . . . ?
C2 B6 B11 B10 59.6(9) . . . . ?
B5 B6 B11 B10 -38.6(7) . . . . ?
B7 B6 B11 B10 99.2(8) . . . . ?
C1 B6 B11 B7 -97.9(7) . . . . ?
C2 B6 B11 B7 -39.6(6) . . . . ?
B5 B6 B11 B7 -137.8(7) . . . . ?
C1 B6 B11 B12 -63.3(9) . . . . ?
C2 B6 B11 B12 -5.0(9) . . . . ?
B5 B6 B11 B12 -103.1(8) . . . . ?
B7 B6 B11 B12 34.7(7) . . . . ?
C2 B7 B11 B5 2.0(10) . . . . ?
B12 B7 B11 B5 102.3(8) . . . . ?
B8 B7 B11 B5 62.5(10) . . . . ?
B6 B7 B11 B5 -38.5(7) . . . . ?
C2 B7 B11 B10 -63.8(9) . . . . ?
B12 B7 B11 B10 36.6(7) . . . . ?
B8 B7 B11 B10 -3.3(10) . . . . ?
B6 B7 B11 B10 -104.3(8) . . . . ?
C2 B7 B11 B6 40.5(7) . . . . ?
B12 B7 B11 B6 140.9(7) . . . . ?
B8 B7 B11 B6 101.0(8) . . . . ?
C2 B7 B11 B12 -100.3(8) . . . . ?
B8 B7 B11 B12 -39.9(7) . . . . ?
B6 B7 B11 B12 -140.9(7) . . . . ?
C2 B7 B12 B8 -38.2(6) . . . . ?
B11 B7 B12 B8 -135.6(7) . . . . ?
B6 B7 B12 B8 -100.5(7) . . . . ?
C2 B7 B12 B10 61.9(8) . . . . ?
B11 B7 B12 B10 -35.5(6) . . . . ?
B8 B7 B12 B10 100.1(7) . . . . ?
B6 B7 B12 B10 -0.4(9) . . . . ?
C2 B7 B12 B11 97.4(7) . . . . ?
B8 B7 B12 B11 135.6(7) . . . . ?
B6 B7 B12 B11 35.1(7) . . . . ?
C2 B7 B12 B9 0.0(8) . . . . ?
B11 B7 B12 B9 -97.4(7) . . . . ?
B8 B7 B12 B9 38.2(6) . . . . ?
B6 B7 B12 B9 -62.3(8) . . . . ?
C2 B8 B12 B7 38.1(6) . . . . ?
B9 B8 B12 B7 136.2(7) . . . . ?
B3 B8 B12 B7 101.7(8) . . . . ?
C2 B8 B12 B10 -62.3(9) . . . . ?
B9 B8 B12 B10 35.8(7) . . . . ?
B7 B8 B12 B10 -100.3(8) . . . . ?
B3 B8 B12 B10 1.4(10) . . . . ?
C2 B8 B12 B11 -1.3(9) . . . . ?
B9 B8 B12 B11 96.8(8) . . . . ?
B7 B8 B12 B11 -39.3(7) . . . . ?
B3 B8 B12 B11 62.4(9) . . . . ?
C2 B8 B12 B9 -98.1(7) . . . . ?
B7 B8 B12 B9 -136.2(7) . . . . ?
B3 B8 B12 B9 -34.5(7) . . . . ?
B11 B10 B12 B7 36.2(7) . . . . ?
B9 B10 B12 B7 -99.7(8) . . . . ?
B5 B10 B12 B7 -0.2(9) . . . . ?
B4 B10 B12 B7 -64.3(8) . . . . ?
B11 B10 B12 B8 100.2(8) . . . . ?
B9 B10 B12 B8 -35.7(7) . . . . ?
B5 B10 B12 B8 63.7(9) . . . . ?
B4 B10 B12 B8 -0.3(10) . . . . ?
B9 B10 B12 B11 -135.9(8) . . . . ?
B5 B10 B12 B11 -36.5(7) . . . . ?
B4 B10 B12 B11 -100.5(8) . . . . ?
B11 B10 B12 B9 135.9(8) . . . . ?
B5 B10 B12 B9 99.5(7) . . . . ?
B4 B10 B12 B9 35.4(7) . . . . ?
B5 B11 B12 B7 -100.9(8) . . . . ?
B10 B11 B12 B7 -139.2(7) . . . . ?
B6 B11 B12 B7 -35.8(7) . . . . ?
B5 B11 B12 B8 -61.1(10) . . . . ?
B10 B11 B12 B8 -99.3(8) . . . . ?
B6 B11 B12 B8 4.0(10) . . . . ?
B7 B11 B12 B8 39.8(7) . . . . ?
B5 B11 B12 B10 38.2(7) . . . . ?
B6 B11 B12 B10 103.4(8) . . . . ?
B7 B11 B12 B10 139.2(7) . . . . ?
B5 B11 B12 B9 0.2(10) . . . . ?
B10 B11 B12 B9 -38.0(7) . . . . ?
B6 B11 B12 B9 65.3(9) . . . . ?
B7 B11 B12 B9 101.1(7) . . . . ?
B4 B9 B12 B7 62.2(8) . . . . ?
B8 B9 B12 B7 -39.2(7) . . . . ?
B3 B9 B12 B7 -4.5(9) . . . . ?
B10 B9 B12 B7 100.0(8) . . . . ?
B4 B9 B12 B8 101.4(8) . . . . ?
B3 B9 B12 B8 34.7(6) . . . . ?
B10 B9 B12 B8 139.2(8) . . . . ?
B4 B9 B12 B10 -37.7(7) . . . . ?
B8 B9 B12 B10 -139.2(8) . . . . ?
B3 B9 B12 B10 -104.5(8) . . . . ?
B4 B9 B12 B11 -0.2(9) . . . . ?
B8 B9 B12 B11 -101.6(8) . . . . ?
B3 B9 B12 B11 -66.9(8) . . . . ?
B10 B9 B12 B11 37.6(7) . . . . ?
C11 B13 B14 C10 -34.5(7) . . . . ?
B18 B13 B14 C10 -97.3(9) . . . . ?
B19 B13 B14 C10 -134.7(9) . . . . ?
C11 B13 B14 B20 64.9(11) . . . . ?
C10 B13 B14 B20 99.5(10) . . . . ?
B18 B13 B14 B20 2.2(12) . . . . ?
B19 B13 B14 B20 -35.3(9) . . . . ?
C11 B13 B14 B15 -0.3(11) . . . . ?
C10 B13 B14 B15 34.2(7) . . . . ?
B18 B13 B14 B15 -63.1(11) . . . . ?
B19 B13 B14 B15 -100.5(9) . . . . ?
C11 B13 B14 B19 100.2(9) . . . . ?
C10 B13 B14 B19 134.7(9) . . . . ?
B18 B13 B14 B19 37.4(9) . . . . ?
B20 B14 B15 C10 -133.7(8) . . . . ?
B13 B14 B15 C10 -33.9(7) . . . . ?
B19 B14 B15 C10 -97.0(9) . . . . ?
C10 B14 B15 B16 32.9(7) . . . . ?
B20 B14 B15 B16 -100.8(10) . . . . ?
B13 B14 B15 B16 -1.0(11) . . . . ?
B19 B14 B15 B16 -64.1(11) . . . . ?
C10 B14 B15 B20 133.7(8) . . . . ?
B13 B14 B15 B20 99.8(9) . . . . ?
B19 B14 B15 B20 36.7(9) . . . . ?
C10 B14 B15 B21 96.3(9) . . . . ?
B20 B14 B15 B21 -37.4(9) . . . . ?
B13 B14 B15 B21 62.3(11) . . . . ?
B19 B14 B15 B21 -0.7(12) . . . . ?
C10 B15 B16 C11 35.0(7) . . . . ?
B14 B15 B16 C11 2.0(11) . . . . ?
B20 B15 B16 C11 -59.7(11) . . . . ?
B21 B15 B16 C11 -98.2(10) . . . . ?
B14 B15 B16 C10 -33.0(7) . . . . ?
B20 B15 B16 C10 -94.7(10) . . . . ?
B21 B15 B16 C10 -133.2(9) . . . . ?
C10 B15 B16 B17 98.5(9) . . . . ?
B14 B15 B16 B17 65.5(10) . . . . ?
B20 B15 B16 B17 3.8(12) . . . . ?
B21 B15 B16 B17 -34.7(9) . . . . ?
C10 B15 B16 B21 133.2(9) . . . . ?
B14 B15 B16 B21 100.2(10) . . . . ?
B20 B15 B16 B21 38.5(9) . . . . ?
C10 B16 B17 C11 -35.8(7) . . . . ?
B15 B16 B17 C11 -98.2(9) . . . . ?
B21 B16 B17 C11 -133.5(9) . . . . ?
C11 B16 B17 B21 133.5(9) . . . . ?
C10 B16 B17 B21 97.7(10) . . . . ?
B15 B16 B17 B21 35.4(9) . . . . ?
C11 B16 B17 B22 95.6(9) . . . . ?
C10 B16 B17 B22 59.8(11) . . . . ?
B15 B16 B17 B22 -2.6(12) . . . . ?
B21 B16 B17 B22 -37.9(9) . . . . ?
C11 B16 B17 B18 32.1(9) . . . . ?
C10 B16 B17 B18 -3.7(12) . . . . ?
B15 B16 B17 B18 -66.1(11) . . . . ?
B21 B16 B17 B18 -101.4(11) . . . . ?
C10 B13 B18 C11 34.8(7) . . . . ?
B14 B13 B18 C11 95.3(9) . . . . ?
B19 B13 B18 C11 133.1(9) . . . . ?
C11 B13 B18 B19 -133.1(9) . . . . ?
C10 B13 B18 B19 -98.3(10) . . . . ?
B14 B13 B18 B19 -37.8(9) . . . . ?
C11 B13 B18 B22 -95.5(11) . . . . ?
C10 B13 B18 B22 -60.7(13) . . . . ?
B14 B13 B18 B22 -0.2(13) . . . . ?
B19 B13 B18 B22 37.6(10) . . . . ?
C11 B13 B18 B17 -33.6(9) . . . . ?
C10 B13 B18 B17 1.2(13) . . . . ?
B14 B13 B18 B17 61.7(12) . . . . ?
B19 B13 B18 B17 99.6(10) . . . . ?
B21 B17 B18 C11 -96.2(9) . . . . ?
B22 B17 B18 C11 -133.0(9) . . . . ?
B16 B17 B18 C11 -31.6(8) . . . . ?
C11 B17 B18 B13 33.1(8) . . . . ?
B21 B17 B18 B13 -63.1(12) . . . . ?
B22 B17 B18 B13 -99.9(11) . . . . ?
B16 B17 B18 B13 1.5(13) . . . . ?
C11 B17 B18 B19 96.9(8) . . . . ?
B21 B17 B18 B19 0.7(11) . . . . ?
B22 B17 B18 B19 -36.1(8) . . . . ?
B16 B17 B18 B19 65.3(11) . . . . ?
C11 B17 B18 B22 133.0(9) . . . . ?
B21 B17 B18 B22 36.9(8) . . . . ?
B16 B17 B18 B22 101.4(10) . . . . ?
C11 B18 B19 B20 58.7(11) . . . . ?
B13 B18 B19 B20 98.3(9) . . . . ?
B22 B18 B19 B20 -38.7(10) . . . . ?
B17 B18 B19 B20 -2.6(12) . . . . ?
C11 B18 B19 B22 97.4(10) . . . . ?
B13 B18 B19 B22 137.0(10) . . . . ?
B17 B18 B19 B22 36.2(8) . . . . ?
C11 B18 B19 B13 -39.6(7) . . . . ?
B22 B18 B19 B13 -137.0(10) . . . . ?
B17 B18 B19 B13 -100.9(9) . . . . ?
C11 B18 B19 B14 -3.2(12) . . . . ?
B13 B18 B19 B14 36.5(9) . . . . ?
B22 B18 B19 B14 -100.6(11) . . . . ?
B17 B18 B19 B14 -64.4(11) . . . . ?
C11 B13 B19 B20 -62.4(12) . . . . ?
C10 B13 B19 B20 -3.1(12) . . . . ?
B18 B13 B19 B20 -103.4(11) . . . . ?
B14 B13 B19 B20 35.2(9) . . . . ?
C11 B13 B19 B22 2.4(12) . . . . ?
C10 B13 B19 B22 61.8(11) . . . . ?
B18 B13 B19 B22 -38.6(9) . . . . ?
B14 B13 B19 B22 100.0(10) . . . . ?
C11 B13 B19 B18 41.0(8) . . . . ?
C10 B13 B19 B18 100.4(9) . . . . ?
B14 B13 B19 B18 138.6(9) . . . . ?
C11 B13 B19 B14 -97.6(9) . . . . ?
C10 B13 B19 B14 -38.3(8) . . . . ?
B18 B13 B19 B14 -138.6(9) . . . . ?
C10 B14 B19 B20 -100.6(10) . . . . ?
B15 B14 B19 B20 -38.2(9) . . . . ?
B13 B14 B19 B20 -139.6(10) . . . . ?
C10 B14 B19 B22 -61.3(12) . . . . ?
B20 B14 B19 B22 39.3(10) . . . . ?
B15 B14 B19 B22 1.1(13) . . . . ?
B13 B14 B19 B22 -100.3(11) . . . . ?
C10 B14 B19 B18 2.7(12) . . . . ?
B20 B14 B19 B18 103.3(11) . . . . ?
B15 B14 B19 B18 65.2(12) . . . . ?
B13 B14 B19 B18 -36.3(8) . . . . ?
C10 B14 B19 B13 39.0(8) . . . . ?
B20 B14 B19 B13 139.6(10) . . . . ?
B15 B14 B19 B13 101.4(9) . . . . ?
C10 B14 B20 B19 97.5(10) . . . . ?
B15 B14 B20 B19 138.2(9) . . . . ?
B13 B14 B20 B19 35.7(9) . . . . ?
C10 B14 B20 B22 58.6(13) . . . . ?
B15 B14 B20 B22 99.2(12) . . . . ?
B13 B14 B20 B22 -3.3(14) . . . . ?
B19 B14 B20 B22 -39.0(10) . . . . ?
C10 B14 B20 B15 -40.6(8) . . . . ?
B13 B14 B20 B15 -102.5(9) . . . . ?
B19 B14 B20 B15 -138.2(9) . . . . ?
C10 B14 B20 B21 -2.9(12) . . . . ?
B15 B14 B20 B21 37.7(9) . . . . ?
B13 B14 B20 B21 -64.7(11) . . . . ?
B19 B14 B20 B21 -100.4(10) . . . . ?
B22 B19 B20 B14 -136.5(10) . . . . ?
B18 B19 B20 B14 -98.1(9) . . . . ?
B13 B19 B20 B14 -35.6(9) . . . . ?
B18 B19 B20 B22 38.5(9) . . . . ?
B13 B19 B20 B22 100.9(11) . . . . ?
B14 B19 B20 B22 136.5(10) . . . . ?
B22 B19 B20 B15 -98.8(11) . . . . ?
B18 B19 B20 B15 -60.4(12) . . . . ?
B13 B19 B20 B15 2.1(13) . . . . ?
B14 B19 B20 B15 37.7(8) . . . . ?
B22 B19 B20 B21 -35.1(9) . . . . ?
B18 B19 B20 B21 3.4(12) . . . . ?
B13 B19 B20 B21 65.8(12) . . . . ?
B14 B19 B20 B21 101.5(10) . . . . ?
C10 B15 B20 B14 39.0(7) . . . . ?
B16 B15 B20 B14 99.0(9) . . . . ?
B21 B15 B20 B14 137.7(9) . . . . ?
C10 B15 B20 B19 -0.3(12) . . . . ?
B14 B15 B20 B19 -39.3(9) . . . . ?
B16 B15 B20 B19 59.7(12) . . . . ?
B21 B15 B20 B19 98.4(10) . . . . ?
C10 B15 B20 B22 -63.5(11) . . . . ?
B14 B15 B20 B22 -102.6(11) . . . . ?
B16 B15 B20 B22 -3.5(13) . . . . ?
B21 B15 B20 B22 35.2(8) . . . . ?
C10 B15 B20 B21 -98.7(9) . . . . ?
B14 B15 B20 B21 -137.7(9) . . . . ?
B16 B15 B20 B21 -38.7(8) . . . . ?
C11 B17 B21 B22 -98.2(9) . . . . ?
B16 B17 B21 B22 -137.1(9) . . . . ?
B18 B17 B21 B22 -37.3(8) . . . . ?
C11 B17 B21 B20 -59.5(12) . . . . ?
B22 B17 B21 B20 38.7(9) . . . . ?
B16 B17 B21 B20 -98.4(9) . . . . ?
B18 B17 B21 B20 1.3(12) . . . . ?
C11 B17 B21 B15 4.1(13) . . . . ?
B22 B17 B21 B15 102.3(11) . . . . ?
B16 B17 B21 B15 -34.8(9) . . . . ?
B18 B17 B21 B15 64.9(12) . . . . ?
C11 B17 B21 B16 38.9(8) . . . . ?
B22 B17 B21 B16 137.1(9) . . . . ?
B18 B17 B21 B16 99.7(9) . . . . ?
B14 B20 B21 B22 102.2(10) . . . . ?
B19 B20 B21 B22 35.8(8) . . . . ?
B15 B20 B21 B22 139.6(9) . . . . ?
B14 B20 B21 B17 63.5(12) . . . . ?
B19 B20 B21 B17 -2.9(12) . . . . ?
B22 B20 B21 B17 -38.7(8) . . . . ?
B15 B20 B21 B17 101.0(10) . . . . ?
B14 B20 B21 B15 -37.4(8) . . . . ?
B19 B20 B21 B15 -103.9(10) . . . . ?
B22 B20 B21 B15 -139.6(9) . . . . ?
B14 B20 B21 B16 0.4(12) . . . . ?
B19 B20 B21 B16 -66.0(11) . . . . ?
B22 B20 B21 B16 -101.8(9) . . . . ?
B15 B20 B21 B16 37.8(9) . . . . ?
C10 B15 B21 B22 60.4(12) . . . . ?
B14 B15 B21 B22 0.0(13) . . . . ?
B16 B15 B21 B22 99.9(10) . . . . ?
B20 B15 B21 B22 -36.9(10) . . . . ?
C10 B15 B21 B17 -4.4(13) . . . . ?
B14 B15 B21 B17 -64.7(13) . . . . ?
B16 B15 B21 B17 35.1(10) . . . . ?
B20 B15 B21 B17 -101.6(11) . . . . ?
C10 B15 B21 B20 97.3(10) . . . . ?
B14 B15 B21 B20 36.9(9) . . . . ?
B16 B15 B21 B20 136.7(10) . . . . ?
C10 B15 B21 B16 -39.5(8) . . . . ?
B14 B15 B21 B16 -99.8(9) . . . . ?
B20 B15 B21 B16 -136.7(10) . . . . ?
C11 B16 B21 B22 -2.0(11) . . . . ?
C10 B16 B21 B22 -61.8(10) . . . . ?
B17 B16 B21 B22 38.7(9) . . . . ?
B15 B16 B21 B22 -102.2(10) . . . . ?
C11 B16 B21 B17 -40.7(8) . . . . ?
C10 B16 B21 B17 -100.6(9) . . . . ?
B15 B16 B21 B17 -140.9(10) . . . . ?
C11 B16 B21 B20 62.1(10) . . . . ?
C10 B16 B21 B20 2.2(11) . . . . ?
B17 B16 B21 B20 102.8(10) . . . . ?
B15 B16 B21 B20 -38.2(9) . . . . ?
C11 B16 B21 B15 100.2(9) . . . . ?
C10 B16 B21 B15 40.4(8) . . . . ?
B17 B16 B21 B15 140.9(10) . . . . ?
B17 B21 B22 B19 101.7(10) . . . . ?
B20 B21 B22 B19 -35.8(10) . . . . ?
B15 B21 B22 B19 0.6(14) . . . . ?
B16 B21 B22 B19 63.4(13) . . . . ?
B20 B21 B22 B17 -137.5(9) . . . . ?
B15 B21 B22 B17 -101.0(10) . . . . ?
B16 B21 B22 B17 -38.3(8) . . . . ?
B17 B21 B22 B20 137.5(9) . . . . ?
B15 B21 B22 B20 36.4(9) . . . . ?
B16 B21 B22 B20 99.2(9) . . . . ?
B17 B21 B22 B18 37.8(9) . . . . ?
B20 B21 B22 B18 -99.7(10) . . . . ?
B15 B21 B22 B18 -63.3(13) . . . . ?
B16 B21 B22 B18 -0.5(12) . . . . ?
B20 B19 B22 B21 36.8(10) . . . . ?
B18 B19 B22 B21 -101.2(11) . . . . ?
B13 B19 B22 B21 -63.5(13) . . . . ?
B14 B19 B22 B21 -1.1(14) . . . . ?
B20 B19 B22 B17 100.4(11) . . . . ?
B18 B19 B22 B17 -37.6(9) . . . . ?
B13 B19 B22 B17 0.1(13) . . . . ?
B14 B19 B22 B17 62.6(13) . . . . ?
B18 B19 B22 B20 -138.0(10) . . . . ?
B13 B19 B22 B20 -100.3(10) . . . . ?
B14 B19 B22 B20 -37.8(9) . . . . ?
B20 B19 B22 B18 138.0(10) . . . . ?
B13 B19 B22 B18 37.7(9) . . . . ?
B14 B19 B22 B18 100.2(10) . . . . ?
C11 B17 B22 B21 98.4(9) . . . . ?
B16 B17 B22 B21 38.9(8) . . . . ?
B18 B17 B22 B21 138.3(8) . . . . ?
C11 B17 B22 B19 -2.6(12) . . . . ?
B21 B17 B22 B19 -101.0(10) . . . . ?
B16 B17 B22 B19 -62.0(12) . . . . ?
B18 B17 B22 B19 37.3(9) . . . . ?
C11 B17 B22 B20 59.8(12) . . . . ?
B21 B17 B22 B20 -38.6(9) . . . . ?
B16 B17 B22 B20 0.3(13) . . . . ?
B18 B17 B22 B20 99.7(10) . . . . ?
C11 B17 B22 B18 -39.9(8) . . . . ?
B21 B17 B22 B18 -138.3(8) . . . . ?
B16 B17 B22 B18 -99.4(9) . . . . ?
B14 B20 B22 B21 -99.1(11) . . . . ?
B19 B20 B22 B21 -139.6(10) . . . . ?
B15 B20 B22 B21 -36.1(9) . . . . ?
B14 B20 B22 B19 40.5(10) . . . . ?
B15 B20 B22 B19 103.5(11) . . . . ?
B21 B20 B22 B19 139.6(10) . . . . ?
B14 B20 B22 B17 -61.0(13) . . . . ?
B19 B20 B22 B17 -101.5(10) . . . . ?
B15 B20 B22 B17 2.0(13) . . . . ?
B21 B20 B22 B17 38.1(9) . . . . ?
B14 B20 B22 B18 3.1(15) . . . . ?
B19 B20 B22 B18 -37.4(10) . . . . ?
B15 B20 B22 B18 66.1(14) . . . . ?
B21 B20 B22 B18 102.2(12) . . . . ?
C11 B18 B22 B21 2.7(12) . . . . ?
B13 B18 B22 B21 62.8(13) . . . . ?
B19 B18 B22 B21 101.3(10) . . . . ?
B17 B18 B22 B21 -37.4(9) . . . . ?
C11 B18 B22 B19 -98.6(9) . . . . ?
B13 B18 B22 B19 -38.5(9) . . . . ?
B17 B18 B22 B19 -138.6(9) . . . . ?
C11 B18 B22 B17 40.1(8) . . . . ?
B13 B18 B22 B17 100.2(10) . . . . ?
B19 B18 B22 B17 138.6(9) . . . . ?
C11 B18 B22 B20 -61.8(13) . . . . ?
B13 B18 B22 B20 -1.7(15) . . . . ?
B19 B18 B22 B20 36.8(10) . . . . ?
B17 B18 B22 B20 -101.9(12) . . . . ?
N1 N2 C3 C4 -138.2(8) . . . . ?
Ir1 N2 C3 C4 44.1(10) . . . . ?
N1 N2 C3 C8 45.9(10) . . . . ?
Ir1 N2 C3 C8 -131.7(7) . . . . ?
N2 C3 C4 C5 178.4(9) . . . . ?
C8 C3 C4 C5 -5.6(13) . . . . ?
C3 C4 C5 C6 5.6(15) . . . . ?
C4 C5 C6 O1 174.9(9) . . . . ?
C4 C5 C6 C7 0.2(17) . . . . ?
C9 O1 C6 C5 -178.4(12) . . . . ?
C9 O1 C6 C7 -3.5(17) . . . . ?
C5 C6 C7 C8 -5.5(16) . . . . ?
O1 C6 C7 C8 -180.0(9) . . . . ?
C6 C7 C8 C3 5.2(14) . . . . ?
C4 C3 C8 C7 0.0(13) . . . . ?
N2 C3 C8 C7 175.9(8) . . . . ?
B20 B14 C10 C12 152.7(8) . . . . ?
B15 B14 C10 C12 111.0(9) . . . . ?
B13 B14 C10 C12 -107.1(9) . . . . ?
B19 B14 C10 C12 -146.4(8) . . . . ?
B20 B14 C10 C11 -62.1(11) . . . . ?
B15 B14 C10 C11 -103.8(8) . . . . ?
B13 B14 C10 C11 38.1(8) . . . . ?
B19 B14 C10 C11 -1.2(11) . . . . ?
B20 B14 C10 B16 4.7(12) . . . . ?
B15 B14 C10 B16 -37.0(8) . . . . ?
B13 B14 C10 B16 104.9(8) . . . . ?
B19 B14 C10 B16 65.6(11) . . . . ?
B20 B14 C10 B13 -100.2(9) . . . . ?
B15 B14 C10 B13 -141.9(8) . . . . ?
B19 B14 C10 B13 -39.3(8) . . . . ?
B20 B14 C10 B15 41.7(9) . . . . ?
B13 B14 C10 B15 141.9(8) . . . . ?
B19 B14 C10 B15 102.6(9) . . . . ?
C11 B16 C10 C12 107.7(8) . . . . ?
B17 B16 C10 C12 144.7(8) . . . . ?
B15 B16 C10 C12 -113.0(8) . . . . ?
B21 B16 C10 C12 -154.1(8) . . . . ?
B17 B16 C10 C11 37.0(8) . . . . ?
B15 B16 C10 C11 139.3(9) . . . . ?
B21 B16 C10 C11 98.3(9) . . . . ?
C11 B16 C10 B14 -102.6(8) . . . . ?
B17 B16 C10 B14 -65.6(11) . . . . ?
B15 B16 C10 B14 36.7(9) . . . . ?
B21 B16 C10 B14 -4.3(11) . . . . ?
C11 B16 C10 B13 -32.2(9) . . . . ?
B17 B16 C10 B13 4.8(12) . . . . ?
B15 B16 C10 B13 107.0(9) . . . . ?
B21 B16 C10 B13 66.0(10) . . . . ?
C11 B16 C10 B15 -139.3(9) . . . . ?
B17 B16 C10 B15 -102.3(10) . . . . ?
B21 B16 C10 B15 -41.0(8) . . . . ?
C11 B13 C10 C12 -107.3(9) . . . . ?
B18 B13 C10 C12 -143.4(9) . . . . ?
B14 B13 C10 C12 113.7(8) . . . . ?
B19 B13 C10 C12 153.8(8) . . . . ?
B18 B13 C10 C11 -36.1(8) . . . . ?
B14 B13 C10 C11 -139.0(8) . . . . ?
B19 B13 C10 C11 -98.9(9) . . . . ?
C11 B13 C10 B14 139.0(8) . . . . ?
B18 B13 C10 B14 102.9(10) . . . . ?
B19 B13 C10 B14 40.1(8) . . . . ?
C11 B13 C10 B16 32.3(9) . . . . ?
B18 B13 C10 B16 -3.8(12) . . . . ?
B14 B13 C10 B16 -106.7(9) . . . . ?
B19 B13 C10 B16 -66.6(11) . . . . ?
C11 B13 C10 B15 102.0(9) . . . . ?
B18 B13 C10 B15 65.9(11) . . . . ?
B14 B13 C10 B15 -37.0(8) . . . . ?
B19 B13 C10 B15 3.1(11) . . . . ?
B14 B15 C10 C12 -112.0(9) . . . . ?
B16 B15 C10 C12 106.0(9) . . . . ?
B20 B15 C10 C12 -151.4(8) . . . . ?
B21 B15 C10 C12 146.8(9) . . . . ?
B14 B15 C10 C11 104.2(8) . . . . ?
B16 B15 C10 C11 -37.8(8) . . . . ?
B20 B15 C10 C11 64.8(10) . . . . ?
B21 B15 C10 C11 3.0(11) . . . . ?
B16 B15 C10 B14 -142.0(9) . . . . ?
B20 B15 C10 B14 -39.4(8) . . . . ?
B21 B15 C10 B14 -101.2(10) . . . . ?
B14 B15 C10 B16 142.0(9) . . . . ?
B20 B15 C10 B16 102.6(10) . . . . ?
B21 B15 C10 B16 40.8(9) . . . . ?
B14 B15 C10 B13 37.5(8) . . . . ?
B16 B15 C10 B13 -104.5(9) . . . . ?
B20 B15 C10 B13 -1.9(11) . . . . ?
B21 B15 C10 B13 -63.7(11) . . . . ?
C12 C10 C11 B16 -106.7(9) . . . . ?
B14 C10 C11 B16 106.4(9) . . . . ?
B13 C10 C11 B16 145.8(9) . . . . ?
B15 C10 C11 B16 38.7(9) . . . . ?
C12 C10 C11 B13 107.6(9) . . . . ?
B14 C10 C11 B13 -39.3(8) . . . . ?
B16 C10 C11 B13 -145.8(9) . . . . ?
B15 C10 C11 B13 -107.0(9) . . . . ?
C12 C10 C11 B18 146.0(8) . . . . ?
B14 C10 C11 B18 -0.9(11) . . . . ?
B16 C10 C11 B18 -107.3(10) . . . . ?
B13 C10 C11 B18 38.4(8) . . . . ?
B15 C10 C11 B18 -68.6(10) . . . . ?
C12 C10 C11 B17 -145.9(8) . . . . ?
B14 C10 C11 B17 67.2(10) . . . . ?
B16 C10 C11 B17 -39.2(9) . . . . ?
B13 C10 C11 B17 106.6(10) . . . . ?
B15 C10 C11 B17 -0.5(11) . . . . ?
B17 B16 C11 C10 -138.4(9) . . . . ?
B15 B16 C11 C10 -35.6(7) . . . . ?
B21 B16 C11 C10 -98.5(8) . . . . ?
C10 B16 C11 B13 33.3(8) . . . . ?
B17 B16 C11 B13 -105.2(10) . . . . ?
B15 B16 C11 B13 -2.4(12) . . . . ?
B21 B16 C11 B13 -65.3(10) . . . . ?
C10 B16 C11 B18 102.5(9) . . . . ?
B17 B16 C11 B18 -35.9(9) . . . . ?
B15 B16 C11 B18 66.9(11) . . . . ?
B21 B16 C11 B18 4.0(11) . . . . ?
C10 B16 C11 B17 138.4(9) . . . . ?
B15 B16 C11 B17 102.8(10) . . . . ?
B21 B16 C11 B17 39.9(8) . . . . ?
B18 B13 C11 C10 139.3(9) . . . . ?
B14 B13 C11 C10 34.7(7) . . . . ?
B19 B13 C11 C10 98.2(9) . . . . ?
C10 B13 C11 B16 -33.0(8) . . . . ?
B18 B13 C11 B16 106.3(10) . . . . ?
B14 B13 C11 B16 1.7(11) . . . . ?
B19 B13 C11 B16 65.2(11) . . . . ?
C10 B13 C11 B18 -139.3(9) . . . . ?
B14 B13 C11 B18 -104.6(9) . . . . ?
B19 B13 C11 B18 -41.1(8) . . . . ?
C10 B13 C11 B17 -102.5(9) . . . . ?
B18 B13 C11 B17 36.8(9) . . . . ?
B14 B13 C11 B17 -67.8(10) . . . . ?
B19 B13 C11 B17 -4.3(12) . . . . ?
B13 B18 C11 C10 -38.5(8) . . . . ?
B19 B18 C11 C10 2.6(11) . . . . ?
B22 B18 C11 C10 63.4(10) . . . . ?
B17 B18 C11 C10 103.4(9) . . . . ?
B13 B18 C11 B16 -106.1(9) . . . . ?
B19 B18 C11 B16 -65.0(11) . . . . ?
B22 B18 C11 B16 -4.2(12) . . . . ?
B17 B18 C11 B16 35.8(9) . . . . ?
B19 B18 C11 B13 41.1(9) . . . . ?
B22 B18 C11 B13 101.9(10) . . . . ?
B17 B18 C11 B13 141.9(9) . . . . ?
B13 B18 C11 B17 -141.9(9) . . . . ?
B19 B18 C11 B17 -100.9(10) . . . . ?
B22 B18 C11 B17 -40.1(8) . . . . ?
B21 B17 C11 C10 -2.3(12) . . . . ?
B22 B17 C11 C10 -63.6(11) . . . . ?
B16 B17 C11 C10 38.7(8) . . . . ?
B18 B17 C11 C10 -104.5(9) . . . . ?
B21 B17 C11 B16 -41.1(9) . . . . ?
B22 B17 C11 B16 -102.4(10) . . . . ?
B18 B17 C11 B16 -143.3(10) . . . . ?
B21 B17 C11 B13 65.6(12) . . . . ?
B22 B17 C11 B13 4.4(12) . . . . ?
B16 B17 C11 B13 106.7(9) . . . . ?
B18 B17 C11 B13 -36.5(9) . . . . ?
B21 B17 C11 B18 102.2(11) . . . . ?
B22 B17 C11 B18 40.9(9) . . . . ?
B16 B17 C11 B18 143.3(10) . . . . ?
Ir1 O2 C12 O3 7.7(15) . . . . ?
Ir1 O2 C12 C10 -173.8(5) . . . . ?
C11 C10 C12 O2 -168.4(8) . . . . ?
B14 C10 C12 O2 -24.8(12) . . . . ?
B16 C10 C12 O2 122.6(9) . . . . ?
B13 C10 C12 O2 -99.2(10) . . . . ?
B15 C10 C12 O2 49.6(12) . . . . ?
C11 C10 C12 O3 10.4(11) . . . . ?
B14 C10 C12 O3 154.0(9) . . . . ?
B16 C10 C12 O3 -58.6(10) . . . . ?
B13 C10 C12 O3 79.6(11) . . . . ?
B15 C10 C12 O3 -131.6(9) . . . . ?
C17 C13 C14 C15 -4.4(9) . . . . ?
C18 C13 C14 C15 -169.8(8) . . . . ?
Ir1 C13 C14 C15 63.3(6) . . . . ?
C17 C13 C14 C19 170.4(8) . . . . ?
C18 C13 C14 C19 5.0(13) . . . . ?
Ir1 C13 C14 C19 -121.9(9) . . . . ?
C17 C13 C14 Ir1 -67.7(5) . . . . ?
C18 C13 C14 Ir1 126.9(8) . . . . ?
C13 C14 C15 C16 4.1(9) . . . . ?
C19 C14 C15 C16 -170.6(9) . . . . ?
Ir1 C14 C15 C16 64.6(6) . . . . ?
C13 C14 C15 C20 179.2(8) . . . . ?
C19 C14 C15 C20 4.4(14) . . . . ?
Ir1 C14 C15 C20 -120.4(9) . . . . ?
C13 C14 C15 Ir1 -60.4(5) . . . . ?
C19 C14 C15 Ir1 124.8(9) . . . . ?
C14 C15 C16 C17 -2.2(9) . . . . ?
C20 C15 C16 C17 -177.3(8) . . . . ?
Ir1 C15 C16 C17 59.2(6) . . . . ?
C14 C15 C16 C21 169.0(8) . . . . ?
C20 C15 C16 C21 -6.1(14) . . . . ?
Ir1 C15 C16 C21 -129.6(9) . . . . ?
C14 C15 C16 Ir1 -61.4(5) . . . . ?
C20 C15 C16 Ir1 123.4(9) . . . . ?
C14 C13 C17 C16 3.0(9) . . . . ?
C18 C13 C17 C16 168.9(7) . . . . ?
Ir1 C13 C17 C16 -63.0(5) . . . . ?
C14 C13 C17 C22 -173.8(8) . . . . ?
C18 C13 C17 C22 -7.8(13) . . . . ?
Ir1 C13 C17 C22 120.2(9) . . . . ?
C14 C13 C17 Ir1 66.0(5) . . . . ?
C18 C13 C17 Ir1 -128.1(8) . . . . ?
C15 C16 C17 C13 -0.5(9) . . . . ?
C21 C16 C17 C13 -172.3(7) . . . . ?
Ir1 C16 C17 C13 58.3(5) . . . . ?
C15 C16 C17 C22 176.2(9) . . . . ?
C21 C16 C17 C22 4.4(14) . . . . ?
Ir1 C16 C17 C22 -125.0(10) . . . . ?
C15 C16 C17 Ir1 -58.8(6) . . . . ?
C21 C16 C17 Ir1 129.4(8) . . . . ?

_refine_diff_density_max         1.307
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.158

_shelxl_version_number           2013-2

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

data_3e
_database_code_depnum_ccdc_archive 'CCDC 1518997'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-22 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            'C8 H15 B10 Cl N2'
_chemical_formula_weight         282.77

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'
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                   7.106(3)
_cell_length_b                   20.835(9)
_cell_length_c                   10.726(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.190(8)
_cell_angle_gamma                90
_cell_volume                     1578.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2359
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.746
_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            11764
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         27.969
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3755
_reflns_number_gt                2395
_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)+(0.1055P)²+0.0968P] 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         3755
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
Cl1 Cl 0.79237(10) 1.06973(4) 1.20482(7) 0.0773(3) Uani 1 1 d . . . . .
N1 N 0.6630(3) 0.91749(8) 0.66609(17) 0.0482(5) Uani 1 1 d . . . . .
N2 N 0.7051(3) 0.89455(8) 0.77165(16) 0.0446(4) Uani 1 1 d . . . . .
C1 C 0.6464(3) 0.86805(10) 0.56942(18) 0.0421(5) Uani 1 1 d . . . . .
C2 C 0.7216(3) 0.79482(10) 0.5996(2) 0.0444(5) Uani 1 1 d . . . . .
B3 B 0.4820(4) 0.80826(13) 0.5802(3) 0.0527(7) Uani 1 1 d . . . . .
H3 H 0.3848 0.8043 0.6554 0.063 Uiso 1 1 calc R U . . .
B4 B 0.4549(4) 0.86844(14) 0.4627(3) 0.0586(7) Uani 1 1 d . . . . .
H4 H 0.3375 0.9045 0.4596 0.070 Uiso 1 1 calc R U . . .
B5 B 0.6815(5) 0.88959(13) 0.4215(3) 0.0601(8) Uani 1 1 d . . . . .
H5 H 0.7127 0.9395 0.3910 0.072 Uiso 1 1 calc R U . . .
B6 B 0.8535(4) 0.84351(13) 0.5151(2) 0.0517(6) Uani 1 1 d . . . . .
H6 H 0.9976 0.8626 0.5484 0.062 Uiso 1 1 calc R U . . .
B7 B 0.8124(4) 0.76135(13) 0.4761(2) 0.0517(6) Uani 1 1 d . . . . .
H7 H 0.9309 0.7257 0.4821 0.062 Uiso 1 1 calc R U . . .
B8 B 0.5860(4) 0.74027(13) 0.5168(3) 0.0565(7) Uani 1 1 d . . . . .
H8 H 0.5564 0.6907 0.5502 0.068 Uiso 1 1 calc R U . . .
B9 B 0.4143(4) 0.78610(15) 0.4239(3) 0.0643(8) Uani 1 1 d . . . . .
H9 H 0.2692 0.7671 0.3935 0.077 Uiso 1 1 calc R U . . .
B10 B 0.5386(5) 0.83653(15) 0.3254(3) 0.0643(8) Uani 1 1 d . . . . .
H10 H 0.4753 0.8509 0.2293 0.077 Uiso 1 1 calc R U . . .
B11 B 0.7853(5) 0.82113(14) 0.3587(3) 0.0577(7) Uani 1 1 d . . . . .
H11 H 0.8859 0.8252 0.2856 0.069 Uiso 1 1 calc R U . . .
B12 B 0.6174(4) 0.75716(14) 0.3589(3) 0.0558(7) Uani 1 1 d . . . . .
H12 H 0.6058 0.7189 0.2850 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7231(3) 0.94081(9) 0.8707(2) 0.0421(5) Uani 1 1 d . . . . .
C4 C 0.7043(3) 1.00617(11) 0.8546(2) 0.0529(6) Uani 1 1 d . . . . .
H4A H 0.6768 1.0237 0.7730 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7259(4) 1.04589(11) 0.9579(2) 0.0578(6) Uani 1 1 d . . . . .
H5A H 0.7132 1.0910 0.9480 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7657(3) 1.01980(11) 1.0751(2) 0.0495(6) Uani 1 1 d . . . . .
C7 C 0.7845(4) 0.95467(12) 1.0924(2) 0.0588(6) Uani 1 1 d . . . . .
H7A H 0.8129 0.9373 1.1741 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7613(4) 0.91495(11) 0.9889(2) 0.0542(6) Uani 1 1 d . . . . .
H8A H 0.7716 0.8698 0.9993 0.065 Uiso 1 1 calc R U . . .
H2 H 0.765(4) 0.7850(12) 0.682(2) 0.062(7) Uiso 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
Cl1 C6 1.731(2) . ?
N1 N2 1.236(2) . ?
N1 C1 1.457(3) . ?
N2 C3 1.430(3) . ?
C1 C2 1.637(3) . ?
C1 B4 1.681(3) . ?
C1 B5 1.693(3) . ?
C1 B6 1.719(3) . ?
C1 B3 1.720(3) . ?
C2 B8 1.681(4) . ?
C2 B7 1.686(3) . ?
C2 B6 1.707(3) . ?
C2 B3 1.716(4) . ?
B3 B9 1.755(4) . ?
B3 B8 1.767(4) . ?
B3 B4 1.773(4) . ?
B4 B5 1.771(5) . ?
B4 B10 1.775(4) . ?
B4 B9 1.781(4) . ?
B5 B10 1.758(4) . ?
B5 B11 1.772(4) . ?
B5 B6 1.777(4) . ?
B6 B11 1.758(4) . ?
B6 B7 1.779(4) . ?
B7 B11 1.767(4) . ?
B7 B8 1.768(4) . ?
B7 B12 1.770(4) . ?
B8 B12 1.768(4) . ?
B8 B9 1.769(4) . ?
B9 B12 1.775(4) . ?
B9 B10 1.789(5) . ?
B10 B12 1.770(4) . ?
B10 B11 1.780(5) . ?
B11 B12 1.789(4) . ?
C3 C4 1.377(3) . ?
C3 C8 1.378(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.370(3) . ?
C6 C7 1.374(3) . ?
C7 C8 1.380(3) . ?

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
N2 N1 C1 111.82(17) . . ?
N1 N2 C3 114.42(18) . . ?
N1 C1 C2 121.21(17) . . ?
N1 C1 B4 118.61(18) . . ?
C2 C1 B4 111.25(18) . . ?
N1 C1 B5 118.06(18) . . ?
C2 C1 B5 110.75(17) . . ?
B4 C1 B5 63.31(17) . . ?
N1 C1 B6 116.40(18) . . ?
C2 C1 B6 61.08(14) . . ?
B4 C1 B6 115.50(17) . . ?
B5 C1 B6 62.79(16) . . ?
N1 C1 B3 117.91(17) . . ?
C2 C1 B3 61.43(15) . . ?
B4 C1 B3 62.84(17) . . ?
B5 C1 B3 115.13(19) . . ?
B6 C1 B3 114.84(17) . . ?
C1 C2 B8 111.66(18) . . ?
C1 C2 B7 111.99(17) . . ?
B8 C2 B7 63.33(16) . . ?
C1 C2 B6 61.81(14) . . ?
B8 C2 B6 115.96(18) . . ?
B7 C2 B6 63.24(15) . . ?
C1 C2 B3 61.66(14) . . ?
B8 C2 B3 62.68(16) . . ?
B7 C2 B3 115.51(18) . . ?
B6 C2 B3 115.66(18) . . ?
C2 B3 C1 56.91(13) . . ?
C2 B3 B9 103.84(18) . . ?
C1 B3 B9 104.2(2) . . ?
C2 B3 B8 57.68(15) . . ?
C1 B3 B8 103.86(18) . . ?
B9 B3 B8 60.31(16) . . ?
C2 B3 B4 103.40(19) . . ?
C1 B3 B4 57.50(15) . . ?
B9 B3 B4 60.65(17) . . ?
B8 B3 B4 108.14(19) . . ?
C1 B4 B5 58.67(15) . . ?
C1 B4 B3 59.66(14) . . ?
B5 B4 B3 108.74(19) . . ?
C1 B4 B10 104.1(2) . . ?
B5 B4 B10 59.44(18) . . ?
B3 B4 B10 107.70(19) . . ?
C1 B4 B9 104.7(2) . . ?
B5 B4 B9 108.1(2) . . ?
B3 B4 B9 59.16(17) . . ?
B10 B4 B9 60.39(17) . . ?
C1 B5 B10 104.4(2) . . ?
C1 B5 B4 58.02(15) . . ?
B10 B5 B4 60.41(18) . . ?
C1 B5 B11 104.62(18) . . ?
B10 B5 B11 60.57(17) . . ?
B4 B5 B11 108.8(2) . . ?
C1 B5 B6 59.31(14) . . ?
B10 B5 B6 108.1(2) . . ?
B4 B5 B6 108.27(19) . . ?
B11 B5 B6 59.38(16) . . ?
C2 B6 C1 57.11(13) . . ?
C2 B6 B11 103.79(19) . . ?
C1 B6 B11 104.15(19) . . ?
C2 B6 B5 103.73(19) . . ?
C1 B6 B5 57.90(15) . . ?
B11 B6 B5 60.17(16) . . ?
C2 B6 B7 57.81(14) . . ?
C1 B6 B7 103.95(18) . . ?
B11 B6 B7 59.92(16) . . ?
B5 B6 B7 107.55(19) . . ?
C2 B7 B11 104.30(18) . . ?
C2 B7 B8 58.19(15) . . ?
B11 B7 B8 108.6(2) . . ?
C2 B7 B12 104.01(19) . . ?
B11 B7 B12 60.78(17) . . ?
B8 B7 B12 59.97(17) . . ?
C2 B7 B6 58.94(13) . . ?
B11 B7 B6 59.45(16) . . ?
B8 B7 B6 108.17(18) . . ?
B12 B7 B6 108.10(19) . . ?
C2 B8 B3 59.64(15) . . ?
C2 B8 B7 58.47(15) . . ?
B3 B8 B7 109.00(18) . . ?
C2 B8 B12 104.32(19) . . ?
B3 B8 B12 108.1(2) . . ?
B7 B8 B12 60.08(16) . . ?
C2 B8 B9 104.71(19) . . ?
B3 B8 B9 59.50(16) . . ?
B7 B8 B9 108.5(2) . . ?
B12 B8 B9 60.24(17) . . ?
B3 B9 B8 60.19(16) . . ?
B3 B9 B12 108.3(2) . . ?
B8 B9 B12 59.84(16) . . ?
B3 B9 B4 60.19(16) . . ?
B8 B9 B4 107.7(2) . . ?
B12 B9 B4 107.5(2) . . ?
B3 B9 B10 107.9(2) . . ?
B8 B9 B10 107.2(2) . . ?
B12 B9 B10 59.57(17) . . ?
B4 B9 B10 59.63(18) . . ?
B5 B10 B12 108.6(2) . . ?
B5 B10 B4 60.15(16) . . ?
B12 B10 B4 108.0(2) . . ?
B5 B10 B11 60.11(17) . . ?
B12 B10 B11 60.51(16) . . ?
B4 B10 B11 108.18(19) . . ?
B5 B10 B9 108.30(19) . . ?
B12 B10 B9 59.83(18) . . ?
B4 B10 B9 59.97(17) . . ?
B11 B10 B9 108.3(2) . . ?
B6 B11 B7 60.62(16) . . ?
B6 B11 B5 60.45(16) . . ?
B7 B11 B5 108.32(18) . . ?
B6 B11 B10 107.92(19) . . ?
B7 B11 B10 107.4(2) . . ?
B5 B11 B10 59.32(17) . . ?
B6 B11 B12 108.19(19) . . ?
B7 B11 B12 59.71(16) . . ?
B5 B11 B12 107.1(2) . . ?
B10 B11 B12 59.46(18) . . ?
B8 B12 B7 59.95(16) . . ?
B8 B12 B10 108.06(19) . . ?
B7 B12 B10 107.7(2) . . ?
B8 B12 B9 59.92(17) . . ?
B7 B12 B9 108.15(19) . . ?
B10 B12 B9 60.61(18) . . ?
B8 B12 B11 107.60(19) . . ?
B7 B12 B11 59.52(17) . . ?
B10 B12 B11 60.03(18) . . ?
B9 B12 B11 108.5(2) . . ?
C4 C3 C8 120.6(2) . . ?
C4 C3 N2 125.0(2) . . ?
C8 C3 N2 114.41(18) . . ?
C3 C4 C5 119.5(2) . . ?
C6 C5 C4 119.6(2) . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 Cl1 119.51(18) . . ?
C7 C6 Cl1 118.96(19) . . ?
C6 C7 C8 118.8(2) . . ?
C3 C8 C7 120.0(2) . . ?

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
C1 N1 N2 C3 -179.87(17) . . . . ?
N2 N1 C1 C2 -12.3(3) . . . . ?
N2 N1 C1 B4 132.1(2) . . . . ?
N2 N1 C1 B5 -154.7(2) . . . . ?
N2 N1 C1 B6 -83.0(2) . . . . ?
N2 N1 C1 B3 59.5(3) . . . . ?
N1 C1 C2 B8 146.2(2) . . . . ?
B4 C1 C2 B8 -0.5(2) . . . . ?
B5 C1 C2 B8 -68.9(2) . . . . ?
B6 C1 C2 B8 -108.8(2) . . . . ?
B3 C1 C2 B8 39.17(18) . . . . ?
N1 C1 C2 B7 -144.9(2) . . . . ?
B4 C1 C2 B7 68.4(2) . . . . ?
B5 C1 C2 B7 -0.1(3) . . . . ?
B6 C1 C2 B7 -39.88(19) . . . . ?
B3 C1 C2 B7 108.0(2) . . . . ?
N1 C1 C2 B6 -105.0(2) . . . . ?
B4 C1 C2 B6 108.2(2) . . . . ?
B5 C1 C2 B6 39.82(19) . . . . ?
B3 C1 C2 B6 147.93(19) . . . . ?
N1 C1 C2 B3 107.1(2) . . . . ?
B4 C1 C2 B3 -39.70(18) . . . . ?
B5 C1 C2 B3 -108.1(2) . . . . ?
B6 C1 C2 B3 -147.93(19) . . . . ?
B8 C2 B3 C1 -138.64(19) . . . . ?
B7 C2 B3 C1 -102.37(19) . . . . ?
B6 C2 B3 C1 -31.28(17) . . . . ?
C1 C2 B3 B9 98.1(2) . . . . ?
B8 C2 B3 B9 -40.58(19) . . . . ?
B7 C2 B3 B9 -4.3(3) . . . . ?
B6 C2 B3 B9 66.8(2) . . . . ?
C1 C2 B3 B8 138.64(19) . . . . ?
B7 C2 B3 B8 36.3(2) . . . . ?
B6 C2 B3 B8 107.4(2) . . . . ?
C1 C2 B3 B4 35.46(15) . . . . ?
B8 C2 B3 B4 -103.2(2) . . . . ?
B7 C2 B3 B4 -66.9(2) . . . . ?
B6 C2 B3 B4 4.2(2) . . . . ?
N1 C1 B3 C2 -112.3(2) . . . . ?
B4 C1 B3 C2 138.00(18) . . . . ?
B5 C1 B3 C2 101.0(2) . . . . ?
B6 C1 B3 C2 30.81(18) . . . . ?
N1 C1 B3 B9 150.24(19) . . . . ?
C2 C1 B3 B9 -97.48(19) . . . . ?
B4 C1 B3 B9 40.53(18) . . . . ?
B5 C1 B3 B9 3.5(3) . . . . ?
B6 C1 B3 B9 -66.7(2) . . . . ?
N1 C1 B3 B8 -147.39(19) . . . . ?
C2 C1 B3 B8 -35.11(17) . . . . ?
B4 C1 B3 B8 102.9(2) . . . . ?
B5 C1 B3 B8 65.9(2) . . . . ?
B6 C1 B3 B8 -4.3(3) . . . . ?
N1 C1 B3 B4 109.7(2) . . . . ?
C2 C1 B3 B4 -138.00(18) . . . . ?
B5 C1 B3 B4 -37.04(19) . . . . ?
B6 C1 B3 B4 -107.2(2) . . . . ?
N1 C1 B4 B5 109.0(2) . . . . ?
C2 C1 B4 B5 -103.30(19) . . . . ?
B6 C1 B4 B5 -36.2(2) . . . . ?
B3 C1 B4 B5 -142.38(18) . . . . ?
N1 C1 B4 B3 -108.6(2) . . . . ?
C2 C1 B4 B3 39.09(17) . . . . ?
B5 C1 B4 B3 142.38(18) . . . . ?
B6 C1 B4 B3 106.2(2) . . . . ?
N1 C1 B4 B10 148.91(19) . . . . ?
C2 C1 B4 B10 -63.4(2) . . . . ?
B5 C1 B4 B10 39.9(2) . . . . ?
B6 C1 B4 B10 3.7(3) . . . . ?
B3 C1 B4 B10 -102.5(2) . . . . ?
N1 C1 B4 B9 -148.5(2) . . . . ?
C2 C1 B4 B9 -0.8(3) . . . . ?
B5 C1 B4 B9 102.5(2) . . . . ?
B6 C1 B4 B9 66.3(3) . . . . ?
B3 C1 B4 B9 -39.91(19) . . . . ?
C2 B3 B4 C1 -35.19(15) . . . . ?
B9 B3 B4 C1 -133.7(2) . . . . ?
B8 B3 B4 C1 -95.2(2) . . . . ?
C2 B3 B4 B5 -1.8(2) . . . . ?
C1 B3 B4 B5 33.41(17) . . . . ?
B9 B3 B4 B5 -100.3(2) . . . . ?
B8 B3 B4 B5 -61.8(2) . . . . ?
C2 B3 B4 B10 61.1(2) . . . . ?
C1 B3 B4 B10 96.3(2) . . . . ?
B9 B3 B4 B10 -37.4(2) . . . . ?
B8 B3 B4 B10 1.2(3) . . . . ?
C2 B3 B4 B9 98.5(2) . . . . ?
C1 B3 B4 B9 133.7(2) . . . . ?
B8 B3 B4 B9 38.5(2) . . . . ?
N1 C1 B5 B10 -150.3(2) . . . . ?
C2 C1 B5 B10 63.6(2) . . . . ?
B4 C1 B5 B10 -40.44(19) . . . . ?
B6 C1 B5 B10 102.7(2) . . . . ?
B3 C1 B5 B10 -3.6(3) . . . . ?
N1 C1 B5 B4 -109.8(2) . . . . ?
C2 C1 B5 B4 104.1(2) . . . . ?
B6 C1 B5 B4 143.2(2) . . . . ?
B3 C1 B5 B4 36.86(19) . . . . ?
N1 C1 B5 B11 146.9(2) . . . . ?
C2 C1 B5 B11 0.9(3) . . . . ?
B4 C1 B5 B11 -103.2(2) . . . . ?
B6 C1 B5 B11 39.93(19) . . . . ?
B3 C1 B5 B11 -66.4(3) . . . . ?
N1 C1 B5 B6 107.0(2) . . . . ?
C2 C1 B5 B6 -39.07(18) . . . . ?
B4 C1 B5 B6 -143.2(2) . . . . ?
B3 C1 B5 B6 -106.3(2) . . . . ?
B3 B4 B5 C1 -33.80(16) . . . . ?
B10 B4 B5 C1 -133.7(2) . . . . ?
B9 B4 B5 C1 -96.5(2) . . . . ?
C1 B4 B5 B10 133.7(2) . . . . ?
B3 B4 B5 B10 99.9(2) . . . . ?
B9 B4 B5 B10 37.24(19) . . . . ?
C1 B4 B5 B11 95.9(2) . . . . ?
B3 B4 B5 B11 62.1(2) . . . . ?
B10 B4 B5 B11 -37.86(19) . . . . ?
B9 B4 B5 B11 -0.6(3) . . . . ?
C1 B4 B5 B6 32.89(17) . . . . ?
B3 B4 B5 B6 -0.9(2) . . . . ?
B10 B4 B5 B6 -100.8(2) . . . . ?
B9 B4 B5 B6 -63.6(2) . . . . ?
B8 C2 B6 C1 101.8(2) . . . . ?
B7 C2 B6 C1 138.26(19) . . . . ?
B3 C2 B6 C1 31.23(17) . . . . ?
C1 C2 B6 B11 -98.1(2) . . . . ?
B8 C2 B6 B11 3.7(3) . . . . ?
B7 C2 B6 B11 40.16(18) . . . . ?
B3 C2 B6 B11 -66.9(2) . . . . ?
C1 C2 B6 B5 -35.96(16) . . . . ?
B8 C2 B6 B5 65.9(2) . . . . ?
B7 C2 B6 B5 102.3(2) . . . . ?
B3 C2 B6 B5 -4.7(2) . . . . ?
C1 C2 B6 B7 -138.26(19) . . . . ?
B8 C2 B6 B7 -36.44(19) . . . . ?
B3 C2 B6 B7 -107.0(2) . . . . ?
N1 C1 B6 C2 112.7(2) . . . . ?
B4 C1 B6 C2 -101.3(2) . . . . ?
B5 C1 B6 C2 -137.67(19) . . . . ?
B3 C1 B6 C2 -30.92(18) . . . . ?
N1 C1 B6 B11 -149.80(19) . . . . ?
C2 C1 B6 B11 97.46(19) . . . . ?
B4 C1 B6 B11 -3.8(3) . . . . ?
B5 C1 B6 B11 -40.21(19) . . . . ?
B3 C1 B6 B11 66.5(2) . . . . ?
N1 C1 B6 B5 -109.6(2) . . . . ?
C2 C1 B6 B5 137.67(19) . . . . ?
B4 C1 B6 B5 36.4(2) . . . . ?
B3 C1 B6 B5 106.7(2) . . . . ?
N1 C1 B6 B7 148.24(18) . . . . ?
C2 C1 B6 B7 35.49(16) . . . . ?
B4 C1 B6 B7 -65.8(2) . . . . ?
B5 C1 B6 B7 -102.2(2) . . . . ?
B3 C1 B6 B7 4.6(2) . . . . ?
C1 B5 B6 C2 35.60(15) . . . . ?
B10 B5 B6 C2 -60.7(2) . . . . ?
B4 B5 B6 C2 3.2(2) . . . . ?
B11 B5 B6 C2 -98.2(2) . . . . ?
B10 B5 B6 C1 -96.3(2) . . . . ?
B4 B5 B6 C1 -32.39(17) . . . . ?
B11 B5 B6 C1 -133.8(2) . . . . ?
C1 B5 B6 B11 133.8(2) . . . . ?
B10 B5 B6 B11 37.5(2) . . . . ?
B4 B5 B6 B11 101.4(2) . . . . ?
C1 B5 B6 B7 95.74(19) . . . . ?
B10 B5 B6 B7 -0.6(2) . . . . ?
B4 B5 B6 B7 63.4(2) . . . . ?
B11 B5 B6 B7 -38.07(18) . . . . ?
C1 C2 B7 B11 -0.8(3) . . . . ?
B8 C2 B7 B11 103.3(2) . . . . ?
B6 C2 B7 B11 -40.03(19) . . . . ?
B3 C2 B7 B11 67.2(2) . . . . ?
C1 C2 B7 B8 -104.0(2) . . . . ?
B6 C2 B7 B8 -143.3(2) . . . . ?
B3 C2 B7 B8 -36.0(2) . . . . ?
C1 C2 B7 B12 -63.7(2) . . . . ?
B8 C2 B7 B12 40.38(19) . . . . ?
B6 C2 B7 B12 -102.9(2) . . . . ?
B3 C2 B7 B12 4.3(3) . . . . ?
C1 C2 B7 B6 39.26(18) . . . . ?
B8 C2 B7 B6 143.3(2) . . . . ?
B3 C2 B7 B6 107.3(2) . . . . ?
C1 B6 B7 C2 -35.18(16) . . . . ?
B11 B6 B7 C2 -133.6(2) . . . . ?
B5 B6 B7 C2 -95.5(2) . . . . ?
C2 B6 B7 B11 133.6(2) . . . . ?
C1 B6 B7 B11 98.5(2) . . . . ?
B5 B6 B7 B11 38.18(19) . . . . ?
C2 B6 B7 B8 32.31(18) . . . . ?
C1 B6 B7 B8 -2.9(2) . . . . ?
B11 B6 B7 B8 -101.3(2) . . . . ?
B5 B6 B7 B8 -63.1(2) . . . . ?
C2 B6 B7 B12 95.8(2) . . . . ?
C1 B6 B7 B12 60.6(2) . . . . ?
B11 B6 B7 B12 -37.87(19) . . . . ?
B5 B6 B7 B12 0.3(2) . . . . ?
C1 C2 B8 B3 -38.74(18) . . . . ?
B7 C2 B8 B3 -143.3(2) . . . . ?
B6 C2 B8 B3 -106.9(2) . . . . ?
C1 C2 B8 B7 104.57(19) . . . . ?
B6 C2 B8 B7 36.41(19) . . . . ?
B3 C2 B8 B7 143.3(2) . . . . ?
C1 C2 B8 B12 64.1(2) . . . . ?
B7 C2 B8 B12 -40.50(18) . . . . ?
B6 C2 B8 B12 -4.1(3) . . . . ?
B3 C2 B8 B12 102.8(2) . . . . ?
C1 C2 B8 B9 1.6(2) . . . . ?
B7 C2 B8 B9 -102.9(2) . . . . ?
B6 C2 B8 B9 -66.5(2) . . . . ?
B3 C2 B8 B9 40.37(19) . . . . ?
C1 B3 B8 C2 34.76(16) . . . . ?
B9 B3 B8 C2 133.4(2) . . . . ?
B4 B3 B8 C2 94.7(2) . . . . ?
C2 B3 B8 B7 -32.59(18) . . . . ?
C1 B3 B8 B7 2.2(3) . . . . ?
B9 B3 B8 B7 100.8(2) . . . . ?
B4 B3 B8 B7 62.1(3) . . . . ?
C2 B3 B8 B12 -96.3(2) . . . . ?
C1 B3 B8 B12 -61.6(2) . . . . ?
B9 B3 B8 B12 37.0(2) . . . . ?
B4 B3 B8 B12 -1.7(3) . . . . ?
C2 B3 B8 B9 -133.4(2) . . . . ?
C1 B3 B8 B9 -98.6(2) . . . . ?
B4 B3 B8 B9 -38.7(2) . . . . ?
B11 B7 B8 C2 -95.6(2) . . . . ?
B12 B7 B8 C2 -133.45(19) . . . . ?
B6 B7 B8 C2 -32.61(17) . . . . ?
C2 B7 B8 B3 33.05(18) . . . . ?
B11 B7 B8 B3 -62.6(2) . . . . ?
B12 B7 B8 B3 -100.4(2) . . . . ?
B6 B7 B8 B3 0.4(3) . . . . ?
C2 B7 B8 B12 133.45(19) . . . . ?
B11 B7 B8 B12 37.84(18) . . . . ?
B6 B7 B8 B12 100.8(2) . . . . ?
C2 B7 B8 B9 96.2(2) . . . . ?
B11 B7 B8 B9 0.6(2) . . . . ?
B12 B7 B8 B9 -37.20(18) . . . . ?
B6 B7 B8 B9 63.6(2) . . . . ?
C2 B3 B9 B8 39.26(18) . . . . ?
C1 B3 B9 B8 98.1(2) . . . . ?
B4 B3 B9 B8 137.0(2) . . . . ?
C2 B3 B9 B12 2.3(3) . . . . ?
C1 B3 B9 B12 61.2(2) . . . . ?
B8 B3 B9 B12 -36.91(19) . . . . ?
B4 B3 B9 B12 100.1(2) . . . . ?
C2 B3 B9 B4 -97.8(2) . . . . ?
C1 B3 B9 B4 -38.96(18) . . . . ?
B8 B3 B9 B4 -137.0(2) . . . . ?
C2 B3 B9 B10 -60.7(2) . . . . ?
C1 B3 B9 B10 -1.9(3) . . . . ?
B8 B3 B9 B10 -99.9(2) . . . . ?
B4 B3 B9 B10 37.1(2) . . . . ?
C2 B8 B9 B3 -40.44(18) . . . . ?
B7 B8 B9 B3 -101.6(2) . . . . ?
B12 B8 B9 B3 -138.7(2) . . . . ?
C2 B8 B9 B12 98.3(2) . . . . ?
B3 B8 B9 B12 138.7(2) . . . . ?
B7 B8 B9 B12 37.13(18) . . . . ?
C2 B8 B9 B4 -2.1(3) . . . . ?
B3 B8 B9 B4 38.36(19) . . . . ?
B7 B8 B9 B4 -63.2(2) . . . . ?
B12 B8 B9 B4 -100.4(2) . . . . ?
C2 B8 B9 B10 60.7(2) . . . . ?
B3 B8 B9 B10 101.2(2) . . . . ?
B7 B8 B9 B10 -0.4(2) . . . . ?
B12 B8 B9 B10 -37.56(18) . . . . ?
C1 B4 B9 B3 40.15(18) . . . . ?
B5 B4 B9 B3 101.5(2) . . . . ?
B10 B4 B9 B3 138.3(2) . . . . ?
C1 B4 B9 B8 1.8(3) . . . . ?
B5 B4 B9 B8 63.1(3) . . . . ?
B3 B4 B9 B8 -38.37(19) . . . . ?
B10 B4 B9 B8 99.9(2) . . . . ?
C1 B4 B9 B12 -61.3(3) . . . . ?
B5 B4 B9 B12 0.0(3) . . . . ?
B3 B4 B9 B12 -101.5(2) . . . . ?
B10 B4 B9 B12 36.8(2) . . . . ?
C1 B4 B9 B10 -98.1(2) . . . . ?
B5 B4 B9 B10 -36.82(19) . . . . ?
B3 B4 B9 B10 -138.3(2) . . . . ?
C1 B5 B10 B12 -61.3(3) . . . . ?
B4 B5 B10 B12 -100.5(2) . . . . ?
B11 B5 B10 B12 37.60(19) . . . . ?
B6 B5 B10 B12 0.6(3) . . . . ?
C1 B5 B10 B4 39.25(18) . . . . ?
B11 B5 B10 B4 138.1(2) . . . . ?
B6 B5 B10 B4 101.2(2) . . . . ?
C1 B5 B10 B11 -98.9(2) . . . . ?
B4 B5 B10 B11 -138.1(2) . . . . ?
B6 B5 B10 B11 -36.96(19) . . . . ?
C1 B5 B10 B9 2.1(3) . . . . ?
B4 B5 B10 B9 -37.1(2) . . . . ?
B11 B5 B10 B9 101.0(2) . . . . ?
B6 B5 B10 B9 64.1(3) . . . . ?
C1 B4 B10 B5 -39.53(18) . . . . ?
B3 B4 B10 B5 -101.7(2) . . . . ?
B9 B4 B10 B5 -138.6(2) . . . . ?
C1 B4 B10 B12 62.0(3) . . . . ?
B5 B4 B10 B12 101.5(2) . . . . ?
B3 B4 B10 B12 -0.2(3) . . . . ?
B9 B4 B10 B12 -37.1(2) . . . . ?
C1 B4 B10 B11 -2.0(3) . . . . ?
B5 B4 B10 B11 37.5(2) . . . . ?
B3 B4 B10 B11 -64.2(3) . . . . ?
B9 B4 B10 B11 -101.1(2) . . . . ?
C1 B4 B10 B9 99.0(2) . . . . ?
B5 B4 B10 B9 138.6(2) . . . . ?
B3 B4 B10 B9 36.8(2) . . . . ?
B3 B9 B10 B5 -0.2(3) . . . . ?
B8 B9 B10 B5 -63.6(3) . . . . ?
B12 B9 B10 B5 -101.3(2) . . . . ?
B4 B9 B10 B5 37.2(2) . . . . ?
B3 B9 B10 B12 101.1(2) . . . . ?
B8 B9 B10 B12 37.68(18) . . . . ?
B4 B9 B10 B12 138.5(2) . . . . ?
B3 B9 B10 B4 -37.35(19) . . . . ?
B8 B9 B10 B4 -100.8(2) . . . . ?
B12 B9 B10 B4 -138.5(2) . . . . ?
B3 B9 B10 B11 63.5(3) . . . . ?
B8 B9 B10 B11 0.1(3) . . . . ?
B12 B9 B10 B11 -37.62(19) . . . . ?
B4 B9 B10 B11 100.9(2) . . . . ?
C2 B6 B11 B7 -39.10(17) . . . . ?
C1 B6 B11 B7 -98.12(19) . . . . ?
B5 B6 B11 B7 -137.2(2) . . . . ?
C2 B6 B11 B5 98.1(2) . . . . ?
C1 B6 B11 B5 39.08(18) . . . . ?
B7 B6 B11 B5 137.2(2) . . . . ?
C2 B6 B11 B10 61.2(2) . . . . ?
C1 B6 B11 B10 2.2(3) . . . . ?
B5 B6 B11 B10 -36.9(2) . . . . ?
B7 B6 B11 B10 100.3(2) . . . . ?
C2 B6 B11 B12 -1.7(2) . . . . ?
C1 B6 B11 B12 -60.7(2) . . . . ?
B5 B6 B11 B12 -99.8(2) . . . . ?
B7 B6 B11 B12 37.42(18) . . . . ?
C2 B7 B11 B6 39.78(18) . . . . ?
B8 B7 B11 B6 100.6(2) . . . . ?
B12 B7 B11 B6 138.04(19) . . . . ?
C2 B7 B11 B5 1.3(3) . . . . ?
B8 B7 B11 B5 62.1(3) . . . . ?
B12 B7 B11 B5 99.5(2) . . . . ?
B6 B7 B11 B5 -38.5(2) . . . . ?
C2 B7 B11 B10 -61.4(2) . . . . ?
B8 B7 B11 B10 -0.6(2) . . . . ?
B12 B7 B11 B10 36.89(18) . . . . ?
B6 B7 B11 B10 -101.2(2) . . . . ?
C2 B7 B11 B12 -98.3(2) . . . . ?
B8 B7 B11 B12 -37.48(17) . . . . ?
B6 B7 B11 B12 -138.04(19) . . . . ?
C1 B5 B11 B6 -39.89(19) . . . . ?
B10 B5 B11 B6 -138.4(2) . . . . ?
B4 B5 B11 B6 -100.6(2) . . . . ?
C1 B5 B11 B7 -1.3(3) . . . . ?
B10 B5 B11 B7 -99.8(2) . . . . ?
B4 B5 B11 B7 -62.0(3) . . . . ?
B6 B5 B11 B7 38.6(2) . . . . ?
C1 B5 B11 B10 98.5(2) . . . . ?
B4 B5 B11 B10 37.8(2) . . . . ?
B6 B5 B11 B10 138.4(2) . . . . ?
C1 B5 B11 B12 61.7(3) . . . . ?
B10 B5 B11 B12 -36.8(2) . . . . ?
B4 B5 B11 B12 1.0(3) . . . . ?
B6 B5 B11 B12 101.6(2) . . . . ?
B5 B10 B11 B6 37.39(19) . . . . ?
B12 B10 B11 B6 -101.0(2) . . . . ?
B4 B10 B11 B6 -0.1(3) . . . . ?
B9 B10 B11 B6 -63.6(3) . . . . ?
B5 B10 B11 B7 101.4(2) . . . . ?
B12 B10 B11 B7 -36.99(18) . . . . ?
B4 B10 B11 B7 63.8(3) . . . . ?
B9 B10 B11 B7 0.3(3) . . . . ?
B12 B10 B11 B5 -138.4(2) . . . . ?
B4 B10 B11 B5 -37.53(19) . . . . ?
B9 B10 B11 B5 -101.0(2) . . . . ?
B5 B10 B11 B12 138.4(2) . . . . ?
B4 B10 B11 B12 100.8(2) . . . . ?
B9 B10 B11 B12 37.32(19) . . . . ?
C2 B8 B12 B7 39.69(17) . . . . ?
B3 B8 B12 B7 102.0(2) . . . . ?
B9 B8 B12 B7 138.7(2) . . . . ?
C2 B8 B12 B10 -60.7(2) . . . . ?
B3 B8 B12 B10 1.5(3) . . . . ?
B7 B8 B12 B10 -100.4(2) . . . . ?
B9 B8 B12 B10 38.2(2) . . . . ?
C2 B8 B12 B9 -99.0(2) . . . . ?
B3 B8 B12 B9 -36.71(19) . . . . ?
B7 B8 B12 B9 -138.7(2) . . . . ?
C2 B8 B12 B11 2.7(2) . . . . ?
B3 B8 B12 B11 64.9(2) . . . . ?
B7 B8 B12 B11 -37.03(18) . . . . ?
B9 B8 B12 B11 101.6(2) . . . . ?
C2 B7 B12 B8 -39.49(17) . . . . ?
B11 B7 B12 B8 -138.23(19) . . . . ?
B6 B7 B12 B8 -100.9(2) . . . . ?
C2 B7 B12 B10 61.5(2) . . . . ?
B11 B7 B12 B10 -37.21(19) . . . . ?
B8 B7 B12 B10 101.0(2) . . . . ?
B6 B7 B12 B10 0.1(3) . . . . ?
C2 B7 B12 B9 -2.5(3) . . . . ?
B11 B7 B12 B9 -101.3(2) . . . . ?
B8 B7 B12 B9 36.97(19) . . . . ?
B6 B7 B12 B9 -64.0(2) . . . . ?
C2 B7 B12 B11 98.74(19) . . . . ?
B8 B7 B12 B11 138.23(19) . . . . ?
B6 B7 B12 B11 37.29(17) . . . . ?
B5 B10 B12 B8 62.9(3) . . . . ?
B4 B10 B12 B8 -0.8(3) . . . . ?
B11 B10 B12 B8 100.3(2) . . . . ?
B9 B10 B12 B8 -37.94(19) . . . . ?
B5 B10 B12 B7 -0.4(3) . . . . ?
B4 B10 B12 B7 -64.2(3) . . . . ?
B11 B10 B12 B7 36.98(18) . . . . ?
B9 B10 B12 B7 -101.3(2) . . . . ?
B5 B10 B12 B9 100.8(2) . . . . ?
B4 B10 B12 B9 37.1(2) . . . . ?
B11 B10 B12 B9 138.3(2) . . . . ?
B5 B10 B12 B11 -37.4(2) . . . . ?
B4 B10 B12 B11 -101.1(2) . . . . ?
B9 B10 B12 B11 -138.3(2) . . . . ?
B3 B9 B12 B8 37.07(19) . . . . ?
B4 B9 B12 B8 100.7(2) . . . . ?
B10 B9 B12 B8 137.5(2) . . . . ?
B3 B9 B12 B7 0.1(3) . . . . ?
B8 B9 B12 B7 -36.98(19) . . . . ?
B4 B9 B12 B7 63.7(3) . . . . ?
B10 B9 B12 B7 100.5(2) . . . . ?
B3 B9 B12 B10 -100.4(2) . . . . ?
B8 B9 B12 B10 -137.5(2) . . . . ?
B4 B9 B12 B10 -36.9(2) . . . . ?
B3 B9 B12 B11 -63.0(3) . . . . ?
B8 B9 B12 B11 -100.0(2) . . . . ?
B4 B9 B12 B11 0.6(3) . . . . ?
B10 B9 B12 B11 37.47(19) . . . . ?
B6 B11 B12 B8 -0.6(3) . . . . ?
B7 B11 B12 B8 37.22(18) . . . . ?
B5 B11 B12 B8 -64.4(2) . . . . ?
B10 B11 B12 B8 -101.1(2) . . . . ?
B6 B11 B12 B7 -37.83(18) . . . . ?
B5 B11 B12 B7 -101.6(2) . . . . ?
B10 B11 B12 B7 -138.32(19) . . . . ?
B6 B11 B12 B10 100.5(2) . . . . ?
B7 B11 B12 B10 138.32(19) . . . . ?
B5 B11 B12 B10 36.73(19) . . . . ?
B6 B11 B12 B9 62.8(3) . . . . ?
B7 B11 B12 B9 100.6(2) . . . . ?
B5 B11 B12 B9 -1.0(3) . . . . ?
B10 B11 B12 B9 -37.73(19) . . . . ?
N1 N2 C3 C4 -2.6(3) . . . . ?
N1 N2 C3 C8 177.1(2) . . . . ?
C8 C3 C4 C5 0.6(4) . . . . ?
N2 C3 C4 C5 -179.7(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C4 C5 C6 Cl1 -179.92(19) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
Cl1 C6 C7 C8 179.38(19) . . . . ?
C4 C3 C8 C7 -1.2(4) . . . . ?
N2 C3 C8 C7 179.1(2) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1519002'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-22 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 H37 B10 Ir N2 O S'
_chemical_formula_weight         713.92

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.485(3)
_cell_length_b                   23.793(6)
_cell_length_c                   12.051(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.001(4)
_cell_angle_gamma                90
_cell_volume                     3074.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8092
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    4.434
_shelx_estimated_absorpt_T_min   0.264
_shelx_estimated_absorpt_T_max   0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.378
_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            22059
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.712
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7035
_reflns_number_gt                5492
_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, one substituted phenyl 
 group was disordered and it was divided into two parts 
 (55:45). 14 ISOR and 3 DFIX instructions were used to 
 restrain carborane ligand so that there were 87 restraints 
 in the data. Hydrogen of C2 in carborane ligand was found 
 in difference Fourier map and others were put in calculated 
 positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+4.6445P] 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         7035
_refine_ls_number_parameters     410
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.041
_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 0.37333(2) 0.16776(2) 0.72770(2) 0.03399(10) Uani 1 1 d . . . . .
S1 S 0.51313(16) 0.19915(8) 0.91563(14) 0.0459(4) Uani 1 1 d . . . . .
N1 N 0.4786(6) 0.0515(2) 0.7565(6) 0.0568(16) Uani 1 1 d . . . . .
N2 N 0.3921(5) 0.0857(3) 0.7605(5) 0.0482(14) Uani 1 1 d . . . . .
C1 C 0.5643(6) 0.0786(3) 0.7124(6) 0.0477(16) Uani 1 1 d . . . . .
C2 C 0.6632(6) 0.1249(3) 0.7971(6) 0.0423(14) Uani 1 1 d D . . . .
H2 H 0.655(5) 0.130(2) 0.877(4) 0.022(13) Uiso 1 1 d D . . . .
B3 B 0.7192(8) 0.0604(4) 0.7735(9) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.7572 0.0275 0.8409 0.069 Uiso 1 1 calc R U . . .
B4 B 0.6296(9) 0.0450(4) 0.6253(10) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.6110 0.0011 0.5959 0.084 Uiso 1 1 calc R U . . .
B5 B 0.5137(8) 0.0994(3) 0.5688(7) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.4208 0.0902 0.5029 0.061 Uiso 1 1 calc R U . . .
B6 B 0.5279(7) 0.1518(3) 0.6832(6) 0.0383(15) Uani 1 1 d . . . . .
B7 B 0.6826(8) 0.1789(4) 0.7186(8) 0.0486(19) Uani 1 1 d . . . . .
H7 H 0.7007 0.2223 0.7518 0.058 Uiso 1 1 calc R U . . .
B8 B 0.7987(8) 0.1245(5) 0.7733(8) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.8912 0.1326 0.8410 0.072 Uiso 1 1 calc R U . . .
B9 B 0.7776(9) 0.0754(5) 0.6579(9) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.8560 0.0520 0.6484 0.079 Uiso 1 1 calc R U . . .
B10 B 0.6512(10) 0.0988(5) 0.5335(9) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.6476 0.0899 0.4428 0.085 Uiso 1 1 calc R U . . .
B11 B 0.5920(9) 0.1636(4) 0.5677(8) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.5520 0.1962 0.5002 0.064 Uiso 1 1 calc R U . . .
B12 B 0.7567(9) 0.1487(4) 0.6260(9) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.8223 0.1729 0.5970 0.070 Uiso 1 1 calc R U . . .
C3 C 0.2952(10) 0.0480(4) 0.7597(9) 0.038(3) Uani 0.55 1 d G U P A 1
C4 C 0.2586(10) 0.0028(4) 0.6858(10) 0.059(4) Uani 0.55 1 d G U P A 1
H4A H 0.2950 -0.0043 0.6296 0.071 Uiso 0.55 1 calc R U P A 1
C5 C 0.1672(10) -0.0323(4) 0.6951(11) 0.065(4) Uani 0.55 1 d G U P A 1
H5A H 0.1420 -0.0631 0.6448 0.078 Uiso 0.55 1 calc R U P A 1
C6 C 0.1126(10) -0.0221(5) 0.7783(12) 0.070(6) Uani 0.55 1 d G U P A 1
C7 C 0.1493(11) 0.0231(5) 0.8522(11) 0.071(5) Uani 0.55 1 d G U P A 1
H7A H 0.1129 0.0302 0.9084 0.086 Uiso 0.55 1 calc R U P A 1
C8 C 0.2406(10) 0.0582(5) 0.8429(9) 0.060(4) Uani 0.55 1 d G U P A 1
H8A H 0.2658 0.0890 0.8932 0.072 Uiso 0.55 1 calc R U P A 1
O1 O 0.0277(14) -0.0662(5) 0.7761(14) 0.097(4) Uani 0.55 1 d D U P A 1
C25 C -0.021(2) -0.0631(12) 0.8691(18) 0.090(7) Uani 0.55 1 d D U P A 1
H25A H -0.0688 -0.0292 0.8610 0.135 Uiso 0.55 1 calc R U P A 1
H25B H 0.0463 -0.0631 0.9445 0.135 Uiso 0.55 1 calc R U P A 1
H25C H -0.0739 -0.0950 0.8646 0.135 Uiso 0.55 1 calc R U P A 1
C3' C 0.2887(12) 0.0589(5) 0.7981(12) 0.038(3) Uani 0.45 1 d G . P A 2
C4' C 0.2368(12) 0.0825(5) 0.8733(11) 0.046(4) Uani 0.45 1 d G U P A 2
H4' H 0.2644 0.1173 0.9079 0.055 Uiso 0.45 1 calc R U P A 2
C5' C 0.1440(12) 0.0547(5) 0.8975(11) 0.059(5) Uani 0.45 1 d G U P A 2
H5' H 0.1088 0.0707 0.9486 0.070 Uiso 0.45 1 calc R U P A 2
C6' C 0.1032(12) 0.0034(5) 0.8466(12) 0.050(4) Uani 0.45 1 d G U P A 2
C7' C 0.1552(12) -0.0201(5) 0.7713(12) 0.048(5) Uani 0.45 1 d G U P A 2
H7' H 0.1275 -0.0549 0.7368 0.058 Uiso 0.45 1 calc R U P A 2
C8' C 0.2480(11) 0.0077(5) 0.7471(11) 0.049(4) Uani 0.45 1 d G U P A 2
H8' H 0.2832 -0.0083 0.6961 0.059 Uiso 0.45 1 calc R U P A 2
O1' O 0.0098(12) -0.0208(6) 0.8743(13) 0.069(4) Uani 0.45 1 d D U P A 2
C25' C -0.059(3) -0.0668(12) 0.803(2) 0.090(7) Uani 0.45 1 d D . P A 2
H25D H -0.1367 -0.0711 0.8159 0.135 Uiso 0.45 1 calc R U P A 2
H25E H -0.0114 -0.1007 0.8261 0.135 Uiso 0.45 1 calc R U P A 2
H25F H -0.0756 -0.0592 0.7210 0.135 Uiso 0.45 1 calc R U P A 2
C9 C 0.4666(7) 0.1675(3) 1.0268(6) 0.0465(16) Uani 1 1 d . . . . .
C10 C 0.3905(8) 0.1963(4) 1.0748(7) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.3643 0.2326 1.0485 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3526(12) 0.1720(4) 1.1618(9) 0.088(3) Uani 1 1 d . . . . .
H11A H 0.2981 0.1912 1.1897 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3943(10) 0.1214(5) 1.2049(8) 0.081(3) Uani 1 1 d . . . . .
H12A H 0.3719 0.1061 1.2654 0.097 Uiso 1 1 calc R U . . .
C13 C 0.4707(10) 0.0915(4) 1.1600(8) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.4969 0.0556 1.1888 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5091(8) 0.1143(3) 1.0720(7) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.5624 0.0942 1.0439 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2422(6) 0.1948(3) 0.5512(5) 0.0395(13) Uani 1 1 d . . . . .
C16 C 0.1664(6) 0.1712(3) 0.6136(6) 0.0428(15) Uani 1 1 d . . . . .
C17 C 0.1795(7) 0.2071(3) 0.7130(6) 0.0507(17) Uani 1 1 d . . . . .
C18 C 0.2632(7) 0.2503(3) 0.7141(6) 0.0500(17) Uani 1 1 d . . . . .
C19 C 0.3039(7) 0.2429(3) 0.6170(6) 0.0479(16) Uani 1 1 d . . . . .
C20 C 0.2389(8) 0.1767(3) 0.4315(6) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.2350 0.1364 0.4266 0.086 Uiso 1 1 calc R U . . .
H20B H 0.3127 0.1896 0.4197 0.086 Uiso 1 1 calc R U . . .
H20C H 0.1666 0.1924 0.3714 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0772(7) 0.1235(4) 0.5689(7) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.0568 0.1080 0.6333 0.091 Uiso 1 1 calc R U . . .
H21B H 0.1149 0.0949 0.5366 0.091 Uiso 1 1 calc R U . . .
H21C H 0.0025 0.1368 0.5081 0.091 Uiso 1 1 calc R U . . .
C22 C 0.1048(9) 0.2019(6) 0.7935(8) 0.087(3) Uani 1 1 d . . . . .
H22A H 0.0650 0.2372 0.7958 0.131 Uiso 1 1 calc R U . . .
H22B H 0.1594 0.1921 0.8722 0.131 Uiso 1 1 calc R U . . .
H22C H 0.0426 0.1733 0.7635 0.131 Uiso 1 1 calc R U . . .
C23 C 0.2933(10) 0.2984(4) 0.7963(8) 0.080(3) Uani 1 1 d . . . . .
H23A H 0.3779 0.3099 0.8124 0.121 Uiso 1 1 calc R U . . .
H23B H 0.2835 0.2876 0.8693 0.121 Uiso 1 1 calc R U . . .
H23C H 0.2380 0.3290 0.7610 0.121 Uiso 1 1 calc R U . . .
C24 C 0.3813(8) 0.2852(3) 0.5796(9) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.3335 0.3188 0.5519 0.107 Uiso 1 1 calc R U . . .
H24B H 0.4042 0.2695 0.5168 0.107 Uiso 1 1 calc R U . . .
H24C H 0.4553 0.2939 0.6462 0.107 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 N2 1.989(6) . ?
Ir1 B6 2.065(7) . ?
Ir1 C19 2.202(7) . ?
Ir1 C15 2.216(6) . ?
Ir1 C16 2.281(6) . ?
Ir1 C18 2.309(6) . ?
Ir1 C17 2.362(7) . ?
Ir1 S1 2.3787(17) . ?
S1 C9 1.778(7) . ?
N1 N2 1.297(8) . ?
N1 C1 1.428(9) . ?
N2 C3 1.426(10) . ?
N2 C3' 1.551(11) . ?
C1 C2 1.647(10) . ?
C1 B5 1.690(11) . ?
C1 B4 1.693(12) . ?
C1 B3 1.719(11) . ?
C1 B6 1.795(10) . ?
C2 B7 1.656(11) . ?
C2 B8 1.680(10) . ?
C2 B3 1.727(11) . ?
C2 B6 1.783(10) . ?
C2 H2 1.01(4) . ?
B3 B4 1.750(14) . ?
B3 B8 1.778(14) . ?
B3 B9 1.784(14) . ?
B3 H3 1.1000 . ?
B4 B9 1.758(15) . ?
B4 B10 1.766(17) . ?
B4 B5 1.806(12) . ?
B4 H4 1.1000 . ?
B5 B11 1.774(13) . ?
B5 B10 1.777(13) . ?
B5 B6 1.822(11) . ?
B5 H5 1.1000 . ?
B6 B7 1.792(11) . ?
B6 B11 1.814(11) . ?
B7 B12 1.779(12) . ?
B7 B11 1.779(13) . ?
B7 B8 1.803(13) . ?
B7 H7 1.1000 . ?
B8 B12 1.761(13) . ?
B8 B9 1.764(13) . ?
B8 H8 1.1000 . ?
B9 B10 1.762(14) . ?
B9 B12 1.783(15) . ?
B9 H9 1.1000 . ?
B10 B12 1.776(15) . ?
B10 B11 1.792(12) . ?
B10 H10 1.1000 . ?
B11 B12 1.801(13) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C3 C4 1.363(6) . ?
C3 C8 1.381(6) . ?
C4 C5 1.376(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.363(6) . ?
C6 O1 1.425(15) . ?
C7 C8 1.376(6) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
O1 C25 1.424(17) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3' C8' 1.371(7) . ?
C3' C4' 1.371(7) . ?
C4' C5' 1.371(7) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.371(7) . ?
C5' H5' 0.9300 . ?
C6' O1' 1.361(15) . ?
C6' C7' 1.371(7) . ?
C7' C8' 1.371(7) . ?
C7' H7' 0.9300 . ?
C8' H8' 0.9300 . ?
O1' C25' 1.438(18) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C9 C10 1.391(10) . ?
C9 C14 1.396(10) . ?
C10 C11 1.396(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.331(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(14) . ?
C12 H12A 0.9300 . ?
C13 C14 1.396(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C19 1.427(10) . ?
C15 C16 1.452(9) . ?
C15 C20 1.492(9) . ?
C16 C17 1.434(10) . ?
C16 C21 1.495(10) . ?
C17 C18 1.404(11) . ?
C17 C22 1.513(10) . ?
C18 C19 1.418(10) . ?
C18 C23 1.472(10) . ?
C19 C24 1.514(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
N2 Ir1 B6 80.1(3) . . ?
N2 Ir1 C19 155.2(3) . . ?
B6 Ir1 C19 98.6(3) . . ?
N2 Ir1 C15 117.6(2) . . ?
B6 Ir1 C15 99.0(3) . . ?
C19 Ir1 C15 37.7(3) . . ?
N2 Ir1 C16 99.8(2) . . ?
B6 Ir1 C16 131.1(3) . . ?
C19 Ir1 C16 62.1(3) . . ?
C15 Ir1 C16 37.6(2) . . ?
N2 Ir1 C18 150.1(3) . . ?
B6 Ir1 C18 129.6(3) . . ?
C19 Ir1 C18 36.5(3) . . ?
C15 Ir1 C18 61.2(2) . . ?
C16 Ir1 C18 60.0(2) . . ?
N2 Ir1 C17 115.8(3) . . ?
B6 Ir1 C17 158.1(3) . . ?
C19 Ir1 C17 60.4(3) . . ?
C15 Ir1 C17 61.0(2) . . ?
C16 Ir1 C17 35.9(2) . . ?
C18 Ir1 C17 35.0(3) . . ?
N2 Ir1 S1 97.53(18) . . ?
B6 Ir1 S1 87.4(2) . . ?
C19 Ir1 S1 107.2(2) . . ?
C15 Ir1 S1 144.81(18) . . ?
C16 Ir1 S1 139.86(18) . . ?
C18 Ir1 S1 88.07(19) . . ?
C17 Ir1 S1 104.08(18) . . ?
C9 S1 Ir1 107.6(3) . . ?
N2 N1 C1 111.7(5) . . ?
N1 N2 C3 102.3(7) . . ?
N1 N2 C3' 115.5(7) . . ?
N1 N2 Ir1 129.6(5) . . ?
C3 N2 Ir1 125.9(6) . . ?
C3' N2 Ir1 114.9(6) . . ?
N1 C1 C2 119.1(6) . . ?
N1 C1 B5 118.8(6) . . ?
C2 C1 B5 110.3(6) . . ?
N1 C1 B4 122.3(6) . . ?
C2 C1 B4 109.9(6) . . ?
B5 C1 B4 64.5(5) . . ?
N1 C1 B3 118.2(6) . . ?
C2 C1 B3 61.7(5) . . ?
B5 C1 B3 115.8(6) . . ?
B4 C1 B3 61.7(5) . . ?
N1 C1 B6 111.6(5) . . ?
C2 C1 B6 62.2(4) . . ?
B5 C1 B6 62.9(4) . . ?
B4 C1 B6 117.4(6) . . ?
B3 C1 B6 117.5(6) . . ?
C1 C2 B7 111.6(6) . . ?
C1 C2 B8 111.5(6) . . ?
B7 C2 B8 65.4(5) . . ?
C1 C2 B3 61.2(5) . . ?
B7 C2 B3 117.4(6) . . ?
B8 C2 B3 62.9(5) . . ?
C1 C2 B6 63.0(4) . . ?
B7 C2 B6 62.7(4) . . ?
B8 C2 B6 118.4(6) . . ?
B3 C2 B6 117.7(6) . . ?
C1 C2 H2 113(3) . . ?
B7 C2 H2 121(3) . . ?
B8 C2 H2 125(3) . . ?
B3 C2 H2 116(3) . . ?
B6 C2 H2 109(3) . . ?
C1 B3 C2 57.1(4) . . ?
C1 B3 B4 58.4(5) . . ?
C2 B3 B4 103.7(6) . . ?
C1 B3 B8 103.6(6) . . ?
C2 B3 B8 57.3(5) . . ?
B4 B3 B8 107.0(7) . . ?
C1 B3 B9 103.7(6) . . ?
C2 B3 B9 102.5(7) . . ?
B4 B3 B9 59.6(6) . . ?
B8 B3 B9 59.4(5) . . ?
C1 B3 H3 124.8 . . ?
C2 B3 H3 125.7 . . ?
B4 B3 H3 122.5 . . ?
B8 B3 H3 123.0 . . ?
B9 B3 H3 124.0 . . ?
C1 B4 B3 59.9(5) . . ?
C1 B4 B9 105.9(6) . . ?
B3 B4 B9 61.1(5) . . ?
C1 B4 B10 103.8(6) . . ?
B3 B4 B10 108.9(7) . . ?
B9 B4 B10 60.0(6) . . ?
C1 B4 B5 57.7(5) . . ?
B3 B4 B5 108.6(6) . . ?
B9 B4 B5 108.2(7) . . ?
B10 B4 B5 59.6(5) . . ?
C1 B4 H4 124.8 . . ?
B3 B4 H4 120.2 . . ?
B9 B4 H4 121.6 . . ?
B10 B4 H4 122.8 . . ?
B5 B4 H4 121.9 . . ?
C1 B5 B11 105.7(6) . . ?
C1 B5 B10 103.5(6) . . ?
B11 B5 B10 60.6(6) . . ?
C1 B5 B4 57.8(5) . . ?
B11 B5 B4 108.2(7) . . ?
B10 B5 B4 59.1(6) . . ?
C1 B5 B6 61.3(4) . . ?
B11 B5 B6 60.6(4) . . ?
B10 B5 B6 109.9(6) . . ?
B4 B5 B6 110.5(6) . . ?
C1 B5 H5 124.8 . . ?
B11 B5 H5 121.9 . . ?
B10 B5 H5 122.7 . . ?
B4 B5 H5 121.5 . . ?
B6 B5 H5 118.9 . . ?
C2 B6 B7 55.2(4) . . ?
C2 B6 C1 54.8(4) . . ?
B7 B6 C1 99.2(5) . . ?
C2 B6 B11 99.5(5) . . ?
B7 B6 B11 59.1(5) . . ?
C1 B6 B11 99.8(5) . . ?
C2 B6 B5 98.9(5) . . ?
B7 B6 B5 103.8(5) . . ?
C1 B6 B5 55.7(4) . . ?
B11 B6 B5 58.4(5) . . ?
C2 B6 Ir1 117.3(4) . . ?
B7 B6 Ir1 138.0(5) . . ?
C1 B6 Ir1 106.8(4) . . ?
B11 B6 Ir1 142.5(5) . . ?
B5 B6 Ir1 118.0(5) . . ?
C2 B7 B12 103.8(6) . . ?
C2 B7 B11 106.0(6) . . ?
B12 B7 B11 60.8(5) . . ?
C2 B7 B6 62.1(4) . . ?
B12 B7 B6 111.2(6) . . ?
B11 B7 B6 61.1(5) . . ?
C2 B7 B8 57.9(5) . . ?
B12 B7 B8 58.9(5) . . ?
B11 B7 B8 108.2(6) . . ?
B6 B7 B8 111.7(6) . . ?
C2 B7 H7 124.5 . . ?
B12 B7 H7 122.4 . . ?
B11 B7 H7 121.9 . . ?
B6 B7 H7 117.8 . . ?
B8 B7 H7 121.4 . . ?
C2 B8 B12 103.6(6) . . ?
C2 B8 B9 105.3(6) . . ?
B12 B8 B9 60.8(6) . . ?
C2 B8 B3 59.8(5) . . ?
B12 B8 B3 109.1(7) . . ?
B9 B8 B3 60.5(6) . . ?
C2 B8 B7 56.6(4) . . ?
B12 B8 B7 59.9(5) . . ?
B9 B8 B7 108.2(6) . . ?
B3 B8 B7 107.6(6) . . ?
C2 B8 H8 125.4 . . ?
B12 B8 H8 122.2 . . ?
B9 B8 H8 121.6 . . ?
B3 B8 H8 120.6 . . ?
B7 B8 H8 122.4 . . ?
B4 B9 B10 60.2(6) . . ?
B4 B9 B8 107.3(6) . . ?
B10 B9 B8 107.5(7) . . ?
B4 B9 B12 108.0(7) . . ?
B10 B9 B12 60.1(6) . . ?
B8 B9 B12 59.5(6) . . ?
B4 B9 B3 59.2(6) . . ?
B10 B9 B3 107.5(7) . . ?
B8 B9 B3 60.1(5) . . ?
B12 B9 B3 107.8(6) . . ?
B4 B9 H9 122.0 . . ?
B10 B9 H9 121.8 . . ?
B8 B9 H9 122.1 . . ?
B12 B9 H9 121.7 . . ?
B3 B9 H9 122.0 . . ?
B9 B10 B4 59.8(6) . . ?
B9 B10 B12 60.5(6) . . ?
B4 B10 B12 108.0(7) . . ?
B9 B10 B5 109.4(7) . . ?
B4 B10 B5 61.3(6) . . ?
B12 B10 B5 108.0(6) . . ?
B9 B10 B11 109.9(7) . . ?
B4 B10 B11 109.2(6) . . ?
B12 B10 B11 60.6(6) . . ?
B5 B10 B11 59.6(5) . . ?
B9 B10 H10 120.7 . . ?
B4 B10 H10 121.3 . . ?
B12 B10 H10 121.8 . . ?
B5 B10 H10 121.3 . . ?
B11 B10 H10 120.8 . . ?
B5 B11 B7 106.3(6) . . ?
B5 B11 B10 59.8(5) . . ?
B7 B11 B10 106.2(6) . . ?
B5 B11 B12 107.0(6) . . ?
B7 B11 B12 59.6(5) . . ?
B10 B11 B12 59.2(6) . . ?
B5 B11 B6 61.0(5) . . ?
B7 B11 B6 59.8(4) . . ?
B10 B11 B6 109.6(6) . . ?
B12 B11 B6 109.2(6) . . ?
B5 B11 H11 122.4 . . ?
B7 B11 H11 123.2 . . ?
B10 B11 H11 122.0 . . ?
B12 B11 H11 121.9 . . ?
B6 B11 H11 120.1 . . ?
B8 B12 B10 107.0(7) . . ?
B8 B12 B7 61.3(5) . . ?
B10 B12 B7 106.9(6) . . ?
B8 B12 B9 59.7(6) . . ?
B10 B12 B9 59.3(6) . . ?
B7 B12 B9 108.4(6) . . ?
B8 B12 B11 109.1(6) . . ?
B10 B12 B11 60.1(5) . . ?
B7 B12 B11 59.6(5) . . ?
B9 B12 B11 108.5(7) . . ?
B8 B12 H12 121.3 . . ?
B10 B12 H12 122.8 . . ?
B7 B12 H12 121.7 . . ?
B9 B12 H12 121.7 . . ?
B11 B12 H12 121.1 . . ?
C4 C3 C8 119.8 . . ?
C4 C3 N2 123.9(7) . . ?
C8 C3 N2 116.2(6) . . ?
C3 C4 C5 119.4 . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 120.7 . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 119.8 . . ?
C7 C6 O1 129.9(10) . . ?
C5 C6 O1 110.1(10) . . ?
C6 C7 C8 119.4 . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C7 C8 C3 120.7 . . ?
C7 C8 H8A 119.6 . . ?
C3 C8 H8A 119.6 . . ?
C25 O1 C6 114.0(15) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8' C3' C4' 120.0 . . ?
C8' C3' N2 114.1(7) . . ?
C4' C3' N2 125.9(7) . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
O1' C6' C5' 116.1(10) . . ?
O1' C6' C7' 123.9(10) . . ?
C5' C6' C7' 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C8' C7' H7' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C7' C8' C3' 120.0 . . ?
C7' C8' H8' 120.0 . . ?
C3' C8' H8' 120.0 . . ?
C6' O1' C25' 119.5(17) . . ?
O1' C25' H25D 109.5 . . ?
O1' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
O1' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C10 C9 C14 118.0(7) . . ?
C10 C9 S1 120.5(6) . . ?
C14 C9 S1 121.4(6) . . ?
C9 C10 C11 121.3(8) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 120.2(10) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 120.2(9) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 121.0(9) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.2(8) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C19 C15 C16 107.0(6) . . ?
C19 C15 C20 127.2(6) . . ?
C16 C15 C20 125.2(7) . . ?
C19 C15 Ir1 70.6(4) . . ?
C16 C15 Ir1 73.6(3) . . ?
C20 C15 Ir1 128.1(5) . . ?
C17 C16 C15 107.5(6) . . ?
C17 C16 C21 127.3(7) . . ?
C15 C16 C21 124.6(7) . . ?
C17 C16 Ir1 75.1(4) . . ?
C15 C16 Ir1 68.7(3) . . ?
C21 C16 Ir1 128.4(5) . . ?
C18 C17 C16 108.0(6) . . ?
C18 C17 C22 126.7(8) . . ?
C16 C17 C22 125.0(8) . . ?
C18 C17 Ir1 70.5(4) . . ?
C16 C17 Ir1 69.0(4) . . ?
C22 C17 Ir1 131.0(6) . . ?
C17 C18 C19 109.2(6) . . ?
C17 C18 C23 124.7(8) . . ?
C19 C18 C23 125.8(8) . . ?
C17 C18 Ir1 74.6(4) . . ?
C19 C18 Ir1 67.6(4) . . ?
C23 C18 Ir1 128.5(6) . . ?
C18 C19 C15 108.2(6) . . ?
C18 C19 C24 124.5(7) . . ?
C15 C19 C24 126.5(7) . . ?
C18 C19 Ir1 75.8(4) . . ?
C15 C19 Ir1 71.7(4) . . ?
C24 C19 Ir1 126.6(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 . . ?

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
C1 N1 N2 C3 158.1(7) . . . . ?
C1 N1 N2 C3' 175.5(7) . . . . ?
C1 N1 N2 Ir1 -5.5(9) . . . . ?
N2 N1 C1 C2 71.8(8) . . . . ?
N2 N1 C1 B5 -67.6(8) . . . . ?
N2 N1 C1 B4 -144.1(7) . . . . ?
N2 N1 C1 B3 143.2(7) . . . . ?
N2 N1 C1 B6 2.5(8) . . . . ?
N1 C1 C2 B7 -141.4(6) . . . . ?
B5 C1 C2 B7 1.2(7) . . . . ?
B4 C1 C2 B7 70.4(7) . . . . ?
B3 C1 C2 B7 110.3(6) . . . . ?
B6 C1 C2 B7 -40.8(5) . . . . ?
N1 C1 C2 B8 147.6(6) . . . . ?
B5 C1 C2 B8 -69.9(7) . . . . ?
B4 C1 C2 B8 -0.6(8) . . . . ?
B3 C1 C2 B8 39.3(6) . . . . ?
B6 C1 C2 B8 -111.9(6) . . . . ?
N1 C1 C2 B3 108.3(7) . . . . ?
B5 C1 C2 B3 -109.1(6) . . . . ?
B4 C1 C2 B3 -39.9(6) . . . . ?
B6 C1 C2 B3 -151.2(6) . . . . ?
N1 C1 C2 B6 -100.5(6) . . . . ?
B5 C1 C2 B6 42.0(5) . . . . ?
B4 C1 C2 B6 111.3(7) . . . . ?
B3 C1 C2 B6 151.2(6) . . . . ?
N1 C1 B3 C2 -109.7(7) . . . . ?
B5 C1 B3 C2 100.2(6) . . . . ?
B4 C1 B3 C2 136.8(7) . . . . ?
B6 C1 B3 C2 28.7(6) . . . . ?
N1 C1 B3 B4 113.5(8) . . . . ?
C2 C1 B3 B4 -136.8(7) . . . . ?
B5 C1 B3 B4 -36.6(7) . . . . ?
B6 C1 B3 B4 -108.0(7) . . . . ?
N1 C1 B3 B8 -144.7(6) . . . . ?
C2 C1 B3 B8 -35.0(5) . . . . ?
B5 C1 B3 B8 65.2(8) . . . . ?
B4 C1 B3 B8 101.8(7) . . . . ?
B6 C1 B3 B8 -6.2(8) . . . . ?
N1 C1 B3 B9 154.1(7) . . . . ?
C2 C1 B3 B9 -96.2(7) . . . . ?
B5 C1 B3 B9 4.0(8) . . . . ?
B4 C1 B3 B9 40.5(7) . . . . ?
B6 C1 B3 B9 -67.5(8) . . . . ?
B7 C2 B3 C1 -100.9(7) . . . . ?
B8 C2 B3 C1 -138.6(6) . . . . ?
B6 C2 B3 C1 -29.0(6) . . . . ?
C1 C2 B3 B4 36.9(6) . . . . ?
B7 C2 B3 B4 -64.0(8) . . . . ?
B8 C2 B3 B4 -101.7(7) . . . . ?
B6 C2 B3 B4 7.9(9) . . . . ?
C1 C2 B3 B8 138.6(6) . . . . ?
B7 C2 B3 B8 37.7(6) . . . . ?
B6 C2 B3 B8 109.5(6) . . . . ?
C1 C2 B3 B9 98.3(6) . . . . ?
B7 C2 B3 B9 -2.6(8) . . . . ?
B8 C2 B3 B9 -40.2(6) . . . . ?
B6 C2 B3 B9 69.3(7) . . . . ?
N1 C1 B4 B3 -107.1(8) . . . . ?
C2 C1 B4 B3 39.9(6) . . . . ?
B5 C1 B4 B3 143.5(7) . . . . ?
B6 C1 B4 B3 108.1(7) . . . . ?
N1 C1 B4 B9 -148.9(7) . . . . ?
C2 C1 B4 B9 -1.9(9) . . . . ?
B5 C1 B4 B9 101.7(8) . . . . ?
B3 C1 B4 B9 -41.8(7) . . . . ?
B6 C1 B4 B9 66.3(8) . . . . ?
N1 C1 B4 B10 148.8(7) . . . . ?
C2 C1 B4 B10 -64.2(8) . . . . ?
B5 C1 B4 B10 39.5(6) . . . . ?
B3 C1 B4 B10 -104.0(7) . . . . ?
B6 C1 B4 B10 4.1(8) . . . . ?
N1 C1 B4 B5 109.3(7) . . . . ?
C2 C1 B4 B5 -103.7(6) . . . . ?
B3 C1 B4 B5 -143.5(7) . . . . ?
B6 C1 B4 B5 -35.4(6) . . . . ?
C2 B3 B4 C1 -36.3(6) . . . . ?
B8 B3 B4 C1 -95.8(7) . . . . ?
B9 B3 B4 C1 -133.0(7) . . . . ?
C1 B3 B4 B9 133.0(7) . . . . ?
C2 B3 B4 B9 96.7(7) . . . . ?
B8 B3 B4 B9 37.2(6) . . . . ?
C1 B3 B4 B10 95.4(6) . . . . ?
C2 B3 B4 B10 59.1(8) . . . . ?
B8 B3 B4 B10 -0.5(8) . . . . ?
B9 B3 B4 B10 -37.6(7) . . . . ?
C1 B3 B4 B5 32.0(6) . . . . ?
C2 B3 B4 B5 -4.3(9) . . . . ?
B8 B3 B4 B5 -63.8(9) . . . . ?
B9 B3 B4 B5 -101.0(8) . . . . ?
N1 C1 B5 B11 143.7(6) . . . . ?
C2 C1 B5 B11 1.0(7) . . . . ?
B4 C1 B5 B11 -102.0(7) . . . . ?
B3 C1 B5 B11 -66.4(7) . . . . ?
B6 C1 B5 B11 42.7(5) . . . . ?
N1 C1 B5 B10 -153.5(6) . . . . ?
C2 C1 B5 B10 63.9(7) . . . . ?
B4 C1 B5 B10 -39.1(6) . . . . ?
B3 C1 B5 B10 -3.6(8) . . . . ?
B6 C1 B5 B10 105.6(6) . . . . ?
N1 C1 B5 B4 -114.4(7) . . . . ?
C2 C1 B5 B4 103.0(6) . . . . ?
B3 C1 B5 B4 35.5(7) . . . . ?
B6 C1 B5 B4 144.7(6) . . . . ?
N1 C1 B5 B6 101.0(6) . . . . ?
C2 C1 B5 B6 -41.7(5) . . . . ?
B4 C1 B5 B6 -144.7(6) . . . . ?
B3 C1 B5 B6 -109.1(6) . . . . ?
B3 B4 B5 C1 -32.9(6) . . . . ?
B9 B4 B5 C1 -97.7(7) . . . . ?
B10 B4 B5 C1 -134.3(7) . . . . ?
C1 B4 B5 B11 97.4(6) . . . . ?
B3 B4 B5 B11 64.5(9) . . . . ?
B9 B4 B5 B11 -0.3(9) . . . . ?
B10 B4 B5 B11 -36.9(6) . . . . ?
C1 B4 B5 B10 134.3(7) . . . . ?
B3 B4 B5 B10 101.5(8) . . . . ?
B9 B4 B5 B10 36.6(7) . . . . ?
C1 B4 B5 B6 32.8(6) . . . . ?
B3 B4 B5 B6 -0.1(10) . . . . ?
B9 B4 B5 B6 -64.9(9) . . . . ?
B10 B4 B5 B6 -101.5(7) . . . . ?
C1 C2 B6 B7 -136.8(6) . . . . ?
B8 C2 B6 B7 -35.8(6) . . . . ?
B3 C2 B6 B7 -108.3(7) . . . . ?
B7 C2 B6 C1 136.8(6) . . . . ?
B8 C2 B6 C1 101.0(7) . . . . ?
B3 C2 B6 C1 28.5(6) . . . . ?
C1 C2 B6 B11 -95.4(5) . . . . ?
B7 C2 B6 B11 41.4(5) . . . . ?
B8 C2 B6 B11 5.6(8) . . . . ?
B3 C2 B6 B11 -66.8(7) . . . . ?
C1 C2 B6 B5 -36.1(5) . . . . ?
B7 C2 B6 B5 100.7(6) . . . . ?
B8 C2 B6 B5 64.9(7) . . . . ?
B3 C2 B6 B5 -7.6(7) . . . . ?
C1 C2 B6 Ir1 91.9(5) . . . . ?
B7 C2 B6 Ir1 -131.3(6) . . . . ?
B8 C2 B6 Ir1 -167.1(5) . . . . ?
B3 C2 B6 Ir1 120.4(6) . . . . ?
N1 C1 B6 C2 112.5(6) . . . . ?
B5 C1 B6 C2 -135.2(6) . . . . ?
B4 C1 B6 C2 -99.2(6) . . . . ?
B3 C1 B6 C2 -28.6(6) . . . . ?
N1 C1 B6 B7 147.2(6) . . . . ?
C2 C1 B6 B7 34.7(5) . . . . ?
B5 C1 B6 B7 -100.5(6) . . . . ?
B4 C1 B6 B7 -64.5(7) . . . . ?
B3 C1 B6 B7 6.1(7) . . . . ?
N1 C1 B6 B11 -152.8(6) . . . . ?
C2 C1 B6 B11 94.7(6) . . . . ?
B5 C1 B6 B11 -40.4(5) . . . . ?
B4 C1 B6 B11 -4.4(7) . . . . ?
B3 C1 B6 B11 66.2(7) . . . . ?
N1 C1 B6 B5 -112.4(7) . . . . ?
C2 C1 B6 B5 135.2(6) . . . . ?
B4 C1 B6 B5 36.0(6) . . . . ?
B3 C1 B6 B5 106.6(7) . . . . ?
N1 C1 B6 Ir1 0.5(7) . . . . ?
C2 C1 B6 Ir1 -112.0(5) . . . . ?
B5 C1 B6 Ir1 112.9(5) . . . . ?
B4 C1 B6 Ir1 148.9(5) . . . . ?
B3 C1 B6 Ir1 -140.6(5) . . . . ?
C1 B5 B6 C2 35.7(5) . . . . ?
B11 B5 B6 C2 -95.7(5) . . . . ?
B10 B5 B6 C2 -59.2(7) . . . . ?
B4 B5 B6 C2 4.2(8) . . . . ?
C1 B5 B6 B7 91.9(6) . . . . ?
B11 B5 B6 B7 -39.5(5) . . . . ?
B10 B5 B6 B7 -3.0(8) . . . . ?
B4 B5 B6 B7 60.4(8) . . . . ?
B11 B5 B6 C1 -131.4(6) . . . . ?
B10 B5 B6 C1 -94.9(6) . . . . ?
B4 B5 B6 C1 -31.5(6) . . . . ?
C1 B5 B6 B11 131.4(6) . . . . ?
B10 B5 B6 B11 36.5(6) . . . . ?
B4 B5 B6 B11 99.9(8) . . . . ?
C1 B5 B6 Ir1 -91.9(5) . . . . ?
B11 B5 B6 Ir1 136.7(6) . . . . ?
B10 B5 B6 Ir1 173.2(5) . . . . ?
B4 B5 B6 Ir1 -123.4(6) . . . . ?
C1 C2 B7 B12 -66.0(7) . . . . ?
B8 C2 B7 B12 38.6(6) . . . . ?
B3 C2 B7 B12 1.8(8) . . . . ?
B6 C2 B7 B12 -107.0(6) . . . . ?
C1 C2 B7 B11 -2.8(7) . . . . ?
B8 C2 B7 B11 101.7(6) . . . . ?
B3 C2 B7 B11 65.0(8) . . . . ?
B6 C2 B7 B11 -43.8(5) . . . . ?
C1 C2 B7 B6 41.0(5) . . . . ?
B8 C2 B7 B6 145.5(6) . . . . ?
B3 C2 B7 B6 108.8(6) . . . . ?
C1 C2 B7 B8 -104.6(6) . . . . ?
B3 C2 B7 B8 -36.8(6) . . . . ?
B6 C2 B7 B8 -145.5(6) . . . . ?
C1 B6 B7 C2 -34.5(5) . . . . ?
B11 B6 B7 C2 -130.5(6) . . . . ?
B5 B6 B7 C2 -91.3(6) . . . . ?
Ir1 B6 B7 C2 93.6(7) . . . . ?
C2 B6 B7 B12 94.8(7) . . . . ?
C1 B6 B7 B12 60.3(7) . . . . ?
B11 B6 B7 B12 -35.7(6) . . . . ?
B5 B6 B7 B12 3.5(8) . . . . ?
Ir1 B6 B7 B12 -171.5(6) . . . . ?
C2 B6 B7 B11 130.5(6) . . . . ?
C1 B6 B7 B11 96.0(5) . . . . ?
B5 B6 B7 B11 39.2(5) . . . . ?
Ir1 B6 B7 B11 -135.9(8) . . . . ?
C2 B6 B7 B8 31.1(5) . . . . ?
C1 B6 B7 B8 -3.5(7) . . . . ?
B11 B6 B7 B8 -99.4(6) . . . . ?
B5 B6 B7 B8 -60.2(7) . . . . ?
Ir1 B6 B7 B8 124.7(7) . . . . ?
C1 C2 B8 B12 65.8(8) . . . . ?
B7 C2 B8 B12 -39.0(6) . . . . ?
B3 C2 B8 B12 104.4(7) . . . . ?
B6 C2 B8 B12 -4.1(9) . . . . ?
C1 C2 B8 B9 2.9(9) . . . . ?
B7 C2 B8 B9 -101.9(7) . . . . ?
B3 C2 B8 B9 41.4(7) . . . . ?
B6 C2 B8 B9 -67.1(9) . . . . ?
C1 C2 B8 B3 -38.6(6) . . . . ?
B7 C2 B8 B3 -143.4(6) . . . . ?
B6 C2 B8 B3 -108.5(7) . . . . ?
C1 C2 B8 B7 104.8(6) . . . . ?
B3 C2 B8 B7 143.4(6) . . . . ?
B6 C2 B8 B7 34.8(6) . . . . ?
C1 B3 B8 C2 34.9(5) . . . . ?
B4 B3 B8 C2 95.6(6) . . . . ?
B9 B3 B8 C2 132.9(7) . . . . ?
C1 B3 B8 B12 -60.1(7) . . . . ?
C2 B3 B8 B12 -94.9(7) . . . . ?
B4 B3 B8 B12 0.6(8) . . . . ?
B9 B3 B8 B12 37.9(6) . . . . ?
C1 B3 B8 B9 -98.0(7) . . . . ?
C2 B3 B8 B9 -132.9(7) . . . . ?
B4 B3 B8 B9 -37.3(6) . . . . ?
C1 B3 B8 B7 3.3(8) . . . . ?
C2 B3 B8 B7 -31.5(5) . . . . ?
B4 B3 B8 B7 64.0(7) . . . . ?
B9 B3 B8 B7 101.3(7) . . . . ?
B12 B7 B8 C2 -135.0(7) . . . . ?
B11 B7 B8 C2 -97.9(6) . . . . ?
B6 B7 B8 C2 -32.6(5) . . . . ?
C2 B7 B8 B12 135.0(7) . . . . ?
B11 B7 B8 B12 37.1(6) . . . . ?
B6 B7 B8 B12 102.4(7) . . . . ?
C2 B7 B8 B9 96.7(7) . . . . ?
B12 B7 B8 B9 -38.3(6) . . . . ?
B11 B7 B8 B9 -1.2(8) . . . . ?
B6 B7 B8 B9 64.1(8) . . . . ?
C2 B7 B8 B3 32.8(6) . . . . ?
B12 B7 B8 B3 -102.2(7) . . . . ?
B11 B7 B8 B3 -65.1(7) . . . . ?
B6 B7 B8 B3 0.2(8) . . . . ?
C1 B4 B9 B10 -97.0(7) . . . . ?
B3 B4 B9 B10 -138.2(7) . . . . ?
B5 B4 B9 B10 -36.5(6) . . . . ?
C1 B4 B9 B8 3.6(10) . . . . ?
B3 B4 B9 B8 -37.6(7) . . . . ?
B10 B4 B9 B8 100.6(8) . . . . ?
B5 B4 B9 B8 64.1(9) . . . . ?
C1 B4 B9 B12 -59.2(9) . . . . ?
B3 B4 B9 B12 -100.4(7) . . . . ?
B10 B4 B9 B12 37.8(6) . . . . ?
B5 B4 B9 B12 1.3(9) . . . . ?
C1 B4 B9 B3 41.2(6) . . . . ?
B10 B4 B9 B3 138.2(7) . . . . ?
B5 B4 B9 B3 101.7(7) . . . . ?
C2 B8 B9 B4 -3.9(10) . . . . ?
B12 B8 B9 B4 -101.1(8) . . . . ?
B3 B8 B9 B4 37.1(7) . . . . ?
B7 B8 B9 B4 -63.3(9) . . . . ?
C2 B8 B9 B10 59.5(9) . . . . ?
B12 B8 B9 B10 -37.7(7) . . . . ?
B3 B8 B9 B10 100.6(8) . . . . ?
B7 B8 B9 B10 0.2(9) . . . . ?
C2 B8 B9 B12 97.2(7) . . . . ?
B3 B8 B9 B12 138.3(6) . . . . ?
B7 B8 B9 B12 37.9(6) . . . . ?
C2 B8 B9 B3 -41.1(6) . . . . ?
B12 B8 B9 B3 -138.3(6) . . . . ?
B7 B8 B9 B3 -100.4(6) . . . . ?
C1 B3 B9 B4 -39.9(6) . . . . ?
C2 B3 B9 B4 -98.7(6) . . . . ?
B8 B3 B9 B4 -137.8(7) . . . . ?
C1 B3 B9 B10 -2.5(9) . . . . ?
C2 B3 B9 B10 -61.3(8) . . . . ?
B4 B3 B9 B10 37.4(7) . . . . ?
B8 B3 B9 B10 -100.5(8) . . . . ?
C1 B3 B9 B8 97.9(7) . . . . ?
C2 B3 B9 B8 39.2(6) . . . . ?
B4 B3 B9 B8 137.8(7) . . . . ?
C1 B3 B9 B12 60.9(8) . . . . ?
C2 B3 B9 B12 2.1(8) . . . . ?
B4 B3 B9 B12 100.8(7) . . . . ?
B8 B3 B9 B12 -37.0(6) . . . . ?
B8 B9 B10 B4 -100.3(7) . . . . ?
B12 B9 B10 B4 -137.7(6) . . . . ?
B3 B9 B10 B4 -36.9(7) . . . . ?
B4 B9 B10 B12 137.7(6) . . . . ?
B8 B9 B10 B12 37.4(6) . . . . ?
B3 B9 B10 B12 100.8(7) . . . . ?
B4 B9 B10 B5 37.5(7) . . . . ?
B8 B9 B10 B5 -62.8(9) . . . . ?
B12 B9 B10 B5 -100.3(7) . . . . ?
B3 B9 B10 B5 0.6(10) . . . . ?
B4 B9 B10 B11 101.2(8) . . . . ?
B8 B9 B10 B11 0.9(10) . . . . ?
B12 B9 B10 B11 -36.5(7) . . . . ?
B3 B9 B10 B11 64.3(10) . . . . ?
C1 B4 B10 B9 100.6(7) . . . . ?
B3 B4 B10 B9 38.1(6) . . . . ?
B5 B4 B10 B9 139.1(7) . . . . ?
C1 B4 B10 B12 62.6(8) . . . . ?
B3 B4 B10 B12 0.1(8) . . . . ?
B9 B4 B10 B12 -38.0(6) . . . . ?
B5 B4 B10 B12 101.1(6) . . . . ?
C1 B4 B10 B5 -38.5(6) . . . . ?
B3 B4 B10 B5 -101.0(7) . . . . ?
B9 B4 B10 B5 -139.1(7) . . . . ?
C1 B4 B10 B11 -1.8(9) . . . . ?
B3 B4 B10 B11 -64.3(9) . . . . ?
B9 B4 B10 B11 -102.4(8) . . . . ?
B5 B4 B10 B11 36.7(6) . . . . ?
C1 B5 B10 B9 1.7(9) . . . . ?
B11 B5 B10 B9 102.3(8) . . . . ?
B4 B5 B10 B9 -36.8(7) . . . . ?
B6 B5 B10 B9 65.7(9) . . . . ?
C1 B5 B10 B4 38.5(6) . . . . ?
B11 B5 B10 B4 139.1(7) . . . . ?
B6 B5 B10 B4 102.6(7) . . . . ?
C1 B5 B10 B12 -62.6(8) . . . . ?
B11 B5 B10 B12 38.0(7) . . . . ?
B4 B5 B10 B12 -101.1(8) . . . . ?
B6 B5 B10 B12 1.5(9) . . . . ?
C1 B5 B10 B11 -100.6(6) . . . . ?
B4 B5 B10 B11 -139.1(7) . . . . ?
B6 B5 B10 B11 -36.5(6) . . . . ?
C1 B5 B11 B7 -2.7(7) . . . . ?
B10 B5 B11 B7 -99.6(7) . . . . ?
B4 B5 B11 B7 -63.3(7) . . . . ?
B6 B5 B11 B7 40.4(5) . . . . ?
C1 B5 B11 B10 96.9(6) . . . . ?
B4 B5 B11 B10 36.2(6) . . . . ?
B6 B5 B11 B10 140.0(6) . . . . ?
C1 B5 B11 B12 59.8(7) . . . . ?
B10 B5 B11 B12 -37.1(6) . . . . ?
B4 B5 B11 B12 -0.9(8) . . . . ?
B6 B5 B11 B12 102.9(6) . . . . ?
C1 B5 B11 B6 -43.1(5) . . . . ?
B10 B5 B11 B6 -140.0(6) . . . . ?
B4 B5 B11 B6 -103.8(7) . . . . ?
C2 B7 B11 B5 3.4(7) . . . . ?
B12 B7 B11 B5 100.5(6) . . . . ?
B6 B7 B11 B5 -41.0(5) . . . . ?
B8 B7 B11 B5 64.2(7) . . . . ?
C2 B7 B11 B10 -59.2(8) . . . . ?
B12 B7 B11 B10 37.9(6) . . . . ?
B6 B7 B11 B10 -103.6(7) . . . . ?
B8 B7 B11 B10 1.7(8) . . . . ?
C2 B7 B11 B12 -97.1(7) . . . . ?
B6 B7 B11 B12 -141.5(6) . . . . ?
B8 B7 B11 B12 -36.3(6) . . . . ?
C2 B7 B11 B6 44.4(5) . . . . ?
B12 B7 B11 B6 141.5(6) . . . . ?
B8 B7 B11 B6 105.2(6) . . . . ?
B9 B10 B11 B5 -101.3(8) . . . . ?
B4 B10 B11 B5 -37.5(7) . . . . ?
B12 B10 B11 B5 -137.8(7) . . . . ?
B9 B10 B11 B7 -1.6(9) . . . . ?
B4 B10 B11 B7 62.3(8) . . . . ?
B12 B10 B11 B7 -38.1(6) . . . . ?
B5 B10 B11 B7 99.7(6) . . . . ?
B9 B10 B11 B12 36.5(7) . . . . ?
B4 B10 B11 B12 100.4(8) . . . . ?
B5 B10 B11 B12 137.8(7) . . . . ?
B9 B10 B11 B6 -64.7(9) . . . . ?
B4 B10 B11 B6 -0.8(9) . . . . ?
B12 B10 B11 B6 -101.2(7) . . . . ?
B5 B10 B11 B6 36.6(6) . . . . ?
C2 B6 B11 B5 94.6(5) . . . . ?
B7 B6 B11 B5 133.9(6) . . . . ?
C1 B6 B11 B5 39.0(5) . . . . ?
Ir1 B6 B11 B5 -96.0(8) . . . . ?
C2 B6 B11 B7 -39.3(5) . . . . ?
C1 B6 B11 B7 -94.9(5) . . . . ?
B5 B6 B11 B7 -133.9(6) . . . . ?
Ir1 B6 B11 B7 130.1(9) . . . . ?
C2 B6 B11 B10 58.5(7) . . . . ?
B7 B6 B11 B10 97.8(7) . . . . ?
C1 B6 B11 B10 2.9(8) . . . . ?
B5 B6 B11 B10 -36.1(6) . . . . ?
Ir1 B6 B11 B10 -132.1(8) . . . . ?
C2 B6 B11 B12 -4.6(7) . . . . ?
B7 B6 B11 B12 34.6(6) . . . . ?
C1 B6 B11 B12 -60.3(7) . . . . ?
B5 B6 B11 B12 -99.3(7) . . . . ?
Ir1 B6 B11 B12 164.7(7) . . . . ?
C2 B8 B12 B10 -62.9(8) . . . . ?
B9 B8 B12 B10 37.2(6) . . . . ?
B3 B8 B12 B10 -0.6(8) . . . . ?
B7 B8 B12 B10 -100.4(7) . . . . ?
C2 B8 B12 B7 37.4(6) . . . . ?
B9 B8 B12 B7 137.6(6) . . . . ?
B3 B8 B12 B7 99.8(6) . . . . ?
C2 B8 B12 B9 -100.2(7) . . . . ?
B3 B8 B12 B9 -37.8(6) . . . . ?
B7 B8 B12 B9 -137.6(6) . . . . ?
C2 B8 B12 B11 0.6(9) . . . . ?
B9 B8 B12 B11 100.8(7) . . . . ?
B3 B8 B12 B11 63.0(8) . . . . ?
B7 B8 B12 B11 -36.8(6) . . . . ?
B9 B10 B12 B8 -37.4(6) . . . . ?
B4 B10 B12 B8 0.3(8) . . . . ?
B5 B10 B12 B8 65.1(8) . . . . ?
B11 B10 B12 B8 102.6(7) . . . . ?
B9 B10 B12 B7 -101.8(7) . . . . ?
B4 B10 B12 B7 -64.1(8) . . . . ?
B5 B10 B12 B7 0.8(9) . . . . ?
B11 B10 B12 B7 38.3(6) . . . . ?
B4 B10 B12 B9 37.7(6) . . . . ?
B5 B10 B12 B9 102.5(8) . . . . ?
B11 B10 B12 B9 140.0(7) . . . . ?
B9 B10 B12 B11 -140.0(7) . . . . ?
B4 B10 B12 B11 -102.4(7) . . . . ?
B5 B10 B12 B11 -37.5(6) . . . . ?
C2 B7 B12 B8 -38.1(6) . . . . ?
B11 B7 B12 B8 -139.0(7) . . . . ?
B6 B7 B12 B8 -103.2(7) . . . . ?
C2 B7 B12 B10 62.3(8) . . . . ?
B11 B7 B12 B10 -38.5(6) . . . . ?
B6 B7 B12 B10 -2.8(9) . . . . ?
B8 B7 B12 B10 100.5(8) . . . . ?
C2 B7 B12 B9 -0.2(8) . . . . ?
B11 B7 B12 B9 -101.1(7) . . . . ?
B6 B7 B12 B9 -65.3(8) . . . . ?
B8 B7 B12 B9 37.9(6) . . . . ?
C2 B7 B12 B11 100.9(6) . . . . ?
B6 B7 B12 B11 35.7(6) . . . . ?
B8 B7 B12 B11 139.0(7) . . . . ?
B4 B9 B12 B8 99.9(7) . . . . ?
B10 B9 B12 B8 137.7(7) . . . . ?
B3 B9 B12 B8 37.3(6) . . . . ?
B4 B9 B12 B10 -37.9(6) . . . . ?
B8 B9 B12 B10 -137.7(7) . . . . ?
B3 B9 B12 B10 -100.4(7) . . . . ?
B4 B9 B12 B7 61.3(8) . . . . ?
B10 B9 B12 B7 99.2(7) . . . . ?
B8 B9 B12 B7 -38.6(6) . . . . ?
B3 B9 B12 B7 -1.2(8) . . . . ?
B4 B9 B12 B11 -1.9(9) . . . . ?
B10 B9 B12 B11 36.0(6) . . . . ?
B8 B9 B12 B11 -101.8(6) . . . . ?
B3 B9 B12 B11 -64.4(8) . . . . ?
B5 B11 B12 B8 -61.7(8) . . . . ?
B7 B11 B12 B8 37.5(6) . . . . ?
B10 B11 B12 B8 -99.1(8) . . . . ?
B6 B11 B12 B8 2.8(9) . . . . ?
B5 B11 B12 B10 37.3(6) . . . . ?
B7 B11 B12 B10 136.6(7) . . . . ?
B6 B11 B12 B10 101.9(7) . . . . ?
B5 B11 B12 B7 -99.3(6) . . . . ?
B10 B11 B12 B7 -136.6(7) . . . . ?
B6 B11 B12 B7 -34.7(6) . . . . ?
B5 B11 B12 B9 1.7(8) . . . . ?
B7 B11 B12 B9 101.0(7) . . . . ?
B10 B11 B12 B9 -35.6(6) . . . . ?
B6 B11 B12 B9 66.2(8) . . . . ?
N1 N2 C3 C4 -44.8(9) . . . . ?
Ir1 N2 C3 C4 119.6(7) . . . . ?
N1 N2 C3 C8 132.8(7) . . . . ?
Ir1 N2 C3 C8 -62.8(9) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
N2 C3 C4 C5 177.5(11) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 O1 -176.0(12) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
O1 C6 C7 C8 175.1(15) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
N2 C3 C8 C7 -177.7(10) . . . . ?
C7 C6 O1 C25 -3(2) . . . . ?
C5 C6 O1 C25 172.3(14) . . . . ?
N1 N2 C3' C8' -42.6(10) . . . . ?
Ir1 N2 C3' C8' 138.3(6) . . . . ?
N1 N2 C3' C4' 138.6(8) . . . . ?
Ir1 N2 C3' C4' -40.6(11) . . . . ?
C8' C3' C4' C5' 0.0 . . . . ?
N2 C3' C4' C5' 178.8(13) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' O1' -179.2(14) . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
O1' C6' C7' C8' 179.1(15) . . . . ?
C5' C6' C7' C8' 0.0 . . . . ?
C6' C7' C8' C3' 0.0 . . . . ?
C4' C3' C8' C7' 0.0 . . . . ?
N2 C3' C8' C7' -178.9(11) . . . . ?
C5' C6' O1' C25' 164.5(18) . . . . ?
C7' C6' O1' C25' -15(2) . . . . ?
Ir1 S1 C9 C10 -96.1(7) . . . . ?
Ir1 S1 C9 C14 86.6(7) . . . . ?
C14 C9 C10 C11 -2.9(13) . . . . ?
S1 C9 C10 C11 179.7(8) . . . . ?
C9 C10 C11 C12 3.4(17) . . . . ?
C10 C11 C12 C13 -3.0(18) . . . . ?
C11 C12 C13 C14 2.2(17) . . . . ?
C10 C9 C14 C13 2.1(13) . . . . ?
S1 C9 C14 C13 179.4(7) . . . . ?
C12 C13 C14 C9 -1.8(15) . . . . ?
C19 C15 C16 C17 2.5(7) . . . . ?
C20 C15 C16 C17 -168.9(6) . . . . ?
Ir1 C15 C16 C17 65.7(4) . . . . ?
C19 C15 C16 C21 174.1(6) . . . . ?
C20 C15 C16 C21 2.7(10) . . . . ?
Ir1 C15 C16 C21 -122.8(7) . . . . ?
C19 C15 C16 Ir1 -63.2(4) . . . . ?
C20 C15 C16 Ir1 125.4(7) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C21 C16 C17 C18 -172.9(7) . . . . ?
Ir1 C16 C17 C18 59.9(5) . . . . ?
C15 C16 C17 C22 172.4(7) . . . . ?
C21 C16 C17 C22 1.2(12) . . . . ?
Ir1 C16 C17 C22 -126.1(8) . . . . ?
C15 C16 C17 Ir1 -61.5(4) . . . . ?
C21 C16 C17 Ir1 127.2(7) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C22 C17 C18 C19 -173.8(7) . . . . ?
Ir1 C17 C18 C19 59.1(5) . . . . ?
C16 C17 C18 C23 174.5(7) . . . . ?
C22 C17 C18 C23 0.6(12) . . . . ?
Ir1 C17 C18 C23 -126.5(8) . . . . ?
C16 C17 C18 Ir1 -59.0(5) . . . . ?
C22 C17 C18 Ir1 127.1(8) . . . . ?
C17 C18 C19 C15 1.5(8) . . . . ?
C23 C18 C19 C15 -172.8(7) . . . . ?
Ir1 C18 C19 C15 64.9(4) . . . . ?
C17 C18 C19 C24 171.7(7) . . . . ?
C23 C18 C19 C24 -2.6(12) . . . . ?
Ir1 C18 C19 C24 -124.9(7) . . . . ?
C17 C18 C19 Ir1 -63.4(5) . . . . ?
C23 C18 C19 Ir1 122.3(8) . . . . ?
C16 C15 C19 C18 -2.5(7) . . . . ?
C20 C15 C19 C18 168.7(7) . . . . ?
Ir1 C15 C19 C18 -67.6(5) . . . . ?
C16 C15 C19 C24 -172.4(7) . . . . ?
C20 C15 C19 C24 -1.3(11) . . . . ?
Ir1 C15 C19 C24 122.4(7) . . . . ?
C16 C15 C19 Ir1 65.2(4) . . . . ?
C20 C15 C19 Ir1 -123.7(7) . . . . ?

_refine_diff_density_max         1.906
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 1519003'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-22 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 H37 B10 Ir N2 O Se'
_chemical_formula_weight         760.82

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'
Se Se -0.0929 2.2259 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.445(3)
_cell_length_b                   23.872(7)
_cell_length_c                   12.067(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.743(4)
_cell_angle_gamma                90
_cell_volume                     3102.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5598
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.54

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.499
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.344
_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            21213
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         26.795
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6569
_reflns_number_gt                5023
_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, one substituted phenyl 
 group was disordered and it was divided into two parts 
 (55:45). 14 ISOR and 3 DFIX instructions were used to 
 restrain carborane ligand so that there were 87 restraints 
 in the data. Hydrogen of C2 in carborane ligand was found 
 in difference Fourier map and others were put in calculated 
 positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²] 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         6569
_refine_ls_number_parameters     410
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.036
_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 0.38449(2) 0.16925(2) 0.71748(2) 0.03383(11) Uani 1 1 d . . . . .
Se1 Se 0.52493(7) 0.20118(3) 0.91468(6) 0.0483(2) Uani 1 1 d . . . . .
N1 N 0.4864(5) 0.0534(2) 0.7352(7) 0.0598(19) Uani 1 1 d . . . . .
N2 N 0.4005(5) 0.0867(2) 0.7495(6) 0.0453(14) Uani 1 1 d . . . . .
C1 C 0.5738(6) 0.0813(3) 0.6988(7) 0.0469(17) Uani 1 1 d . . . . .
C2 C 0.6719(6) 0.1238(3) 0.7826(6) 0.0428(16) Uani 1 1 d D . . . .
H2 H 0.661(6) 0.124(3) 0.861(4) 0.032(16) Uiso 1 1 d D . . . .
B3 B 0.7259(8) 0.0605(4) 0.7625(12) 0.075(4) Uani 1 1 d . . . . .
H3 H 0.7593 0.0274 0.8294 0.089 Uiso 1 1 calc R U . . .
B4 B 0.6380(8) 0.0484(4) 0.6067(10) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.6171 0.0055 0.5727 0.069 Uiso 1 1 calc R U . . .
B5 B 0.5296(8) 0.1040(4) 0.5533(9) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.4394 0.0964 0.4845 0.067 Uiso 1 1 calc R U . . .
B6 B 0.5410(7) 0.1529(3) 0.6747(7) 0.0384(17) Uani 1 1 d . . . . .
B7 B 0.6953(8) 0.1795(4) 0.7093(11) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.7143 0.2221 0.7456 0.073 Uiso 1 1 calc R U . . .
B8 B 0.8085(8) 0.1248(5) 0.7546(11) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.9021 0.1326 0.8177 0.083 Uiso 1 1 calc R U . . .
B9 B 0.7875(8) 0.0778(4) 0.6470(12) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.8664 0.0534 0.6403 0.088 Uiso 1 1 calc R U . . .
B10 B 0.6666(9) 0.1031(4) 0.5198(10) 0.064(3) Uani 1 1 d . . . . .
H10 H 0.6670 0.0958 0.4299 0.077 Uiso 1 1 calc R U . . .
B11 B 0.6071(8) 0.1668(4) 0.5607(9) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.5684 0.2009 0.4978 0.061 Uiso 1 1 calc R U . . .
B12 B 0.7697(9) 0.1500(5) 0.6145(10) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.8363 0.1738 0.5853 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3042(14) 0.0498(5) 0.7522(13) 0.049(3) Uani 0.55 1 d G U P A 1
C4 C 0.2652(13) 0.0042(5) 0.6816(11) 0.046(4) Uani 0.55 1 d G U P A 1
H4A H 0.2997 -0.0038 0.6238 0.056 Uiso 0.55 1 calc R U P A 1
C5 C 0.1757(11) -0.0298(5) 0.6957(10) 0.062(5) Uani 0.55 1 d G U P A 1
H5A H 0.1491 -0.0610 0.6475 0.074 Uiso 0.55 1 calc R U P A 1
C6 C 0.1252(11) -0.0182(5) 0.7803(10) 0.047(4) Uani 0.55 1 d G U P A 1
C7 C 0.1641(12) 0.0275(5) 0.8509(11) 0.086(7) Uani 0.55 1 d G U P A 1
H7A H 0.1296 0.0354 0.9087 0.104 Uiso 0.55 1 calc R U P A 1
C8 C 0.2536(13) 0.0614(5) 0.8368(12) 0.043(4) Uani 0.55 1 d G U P A 1
H8A H 0.2803 0.0926 0.8850 0.052 Uiso 0.55 1 calc R U P A 1
O1 O 0.0374(14) -0.0589(7) 0.7928(14) 0.106(5) Uani 0.55 1 d D U P A 1
C25 C -0.004(2) -0.0523(12) 0.8899(18) 0.099(6) Uani 0.55 1 d D U P A 1
H25A H -0.0121 -0.0132 0.9036 0.149 Uiso 0.55 1 calc R U P A 1
H25B H 0.0559 -0.0687 0.9585 0.149 Uiso 0.55 1 calc R U P A 1
H25C H -0.0823 -0.0706 0.8738 0.149 Uiso 0.55 1 calc R U P A 1
C3' C 0.2994(17) 0.0603(6) 0.7750(17) 0.049(3) Uani 0.45 1 d G . P A 2
C4' C 0.2500(15) 0.0833(6) 0.8563(15) 0.046(5) Uani 0.45 1 d G U P A 2
H4' H 0.2795 0.1174 0.8922 0.055 Uiso 0.45 1 calc R U P A 2
C5' C 0.1560(14) 0.0551(6) 0.8835(12) 0.054(5) Uani 0.45 1 d G U P A 2
H5' H 0.1232 0.0704 0.9375 0.064 Uiso 0.45 1 calc R U P A 2
C6' C 0.1115(14) 0.0038(6) 0.8295(14) 0.065(6) Uani 0.45 1 d G U P A 2
C7' C 0.1609(13) -0.0192(6) 0.7483(14) 0.055(6) Uani 0.45 1 d G U P A 2
H7' H 0.1313 -0.0533 0.7124 0.066 Uiso 0.45 1 calc R U P A 2
C8' C 0.2548(15) 0.0090(6) 0.7210(14) 0.045(5) Uani 0.45 1 d G U P A 2
H8' H 0.2877 -0.0063 0.6670 0.053 Uiso 0.45 1 calc R U P A 2
O1' O 0.0175(14) -0.0188(7) 0.8505(15) 0.078(4) Uani 0.45 1 d D U P A 2
C25' C -0.047(2) -0.0674(10) 0.796(2) 0.099(6) Uani 0.45 1 d D . P A 2
H25D H -0.1348 -0.0597 0.7657 0.149 Uiso 0.45 1 calc R U P A 2
H25E H -0.0314 -0.0973 0.8519 0.149 Uiso 0.45 1 calc R U P A 2
H25F H -0.0199 -0.0782 0.7317 0.149 Uiso 0.45 1 calc R U P A 2
C9 C 0.4685(7) 0.1643(3) 1.0279(6) 0.0473(18) Uani 1 1 d . . . . .
C10 C 0.3829(9) 0.1911(4) 1.0734(9) 0.070(2) Uani 1 1 d . . . . .
H10A H 0.3558 0.2273 1.0500 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3423(15) 0.1640(6) 1.1493(15) 0.115(5) Uani 1 1 d . . . . .
H11A H 0.2809 0.1805 1.1729 0.138 Uiso 1 1 calc R U . . .
C12 C 0.3883(13) 0.1117(7) 1.1948(12) 0.119(5) Uani 1 1 d . . . . .
H12A H 0.3634 0.0950 1.2528 0.142 Uiso 1 1 calc R U . . .
C13 C 0.4703(11) 0.0854(5) 1.1529(8) 0.082(3) Uani 1 1 d . . . . .
H13 H 0.4996 0.0501 1.1815 0.098 Uiso 1 1 calc R U . . .
C14 C 0.5129(9) 0.1111(4) 1.0655(8) 0.071(3) Uani 1 1 d . . . . .
H14 H 0.5676 0.0928 1.0356 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2565(6) 0.1960(3) 0.5429(5) 0.0374(14) Uani 1 1 d . . . . .
C16 C 0.1788(6) 0.1737(3) 0.6056(6) 0.0408(16) Uani 1 1 d . . . . .
C17 C 0.1911(6) 0.2077(3) 0.7040(7) 0.0494(18) Uani 1 1 d . . . . .
C18 C 0.2770(7) 0.2518(3) 0.7054(6) 0.0461(17) Uani 1 1 d . . . . .
C19 C 0.3187(7) 0.2449(3) 0.6072(7) 0.0461(17) Uani 1 1 d . . . . .
C20 C 0.2517(8) 0.1785(3) 0.4234(7) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.2308 0.1395 0.4124 0.084 Uiso 1 1 calc R U . . .
H20B H 0.3313 0.1846 0.4152 0.084 Uiso 1 1 calc R U . . .
H20C H 0.1901 0.2002 0.3654 0.084 Uiso 1 1 calc R U . . .
C21 C 0.0899(7) 0.1263(4) 0.5612(7) 0.058(2) Uani 1 1 d . . . . .
H21A H 0.0789 0.1069 0.6267 0.087 Uiso 1 1 calc R U . . .
H21B H 0.1223 0.1009 0.5171 0.087 Uiso 1 1 calc R U . . .
H21C H 0.0114 0.1406 0.5114 0.087 Uiso 1 1 calc R U . . .
C22 C 0.1161(8) 0.2046(6) 0.7817(8) 0.083(3) Uani 1 1 d . . . . .
H22A H 0.0447 0.2283 0.7515 0.124 Uiso 1 1 calc R U . . .
H22B H 0.1650 0.2167 0.8594 0.124 Uiso 1 1 calc R U . . .
H22C H 0.0896 0.1666 0.7848 0.124 Uiso 1 1 calc R U . . .
C23 C 0.3030(11) 0.3007(4) 0.7864(11) 0.106(5) Uani 1 1 d . . . . .
H23A H 0.3629 0.3246 0.7704 0.160 Uiso 1 1 calc R U . . .
H23B H 0.3354 0.2879 0.8664 0.160 Uiso 1 1 calc R U . . .
H23C H 0.2277 0.3212 0.7747 0.160 Uiso 1 1 calc R U . . .
C24 C 0.3950(8) 0.2861(3) 0.5702(8) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.3513 0.3211 0.5518 0.091 Uiso 1 1 calc R U . . .
H24B H 0.4108 0.2723 0.5019 0.091 Uiso 1 1 calc R U . . .
H24C H 0.4723 0.2916 0.6330 0.091 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 N2 2.004(6) . ?
Ir1 B6 2.062(8) . ?
Ir1 C15 2.216(6) . ?
Ir1 C19 2.218(7) . ?
Ir1 C16 2.287(7) . ?
Ir1 C18 2.301(7) . ?
Ir1 C17 2.350(7) . ?
Ir1 Se1 2.4985(9) . ?
Se1 C9 1.912(8) . ?
N1 N2 1.320(8) . ?
N1 C1 1.391(9) . ?
N2 C3 1.420(10) . ?
N2 C3' 1.440(12) . ?
C1 C2 1.595(10) . ?
C1 B4 1.717(12) . ?
C1 B3 1.722(11) . ?
C1 B5 1.741(13) . ?
C1 B6 1.752(11) . ?
C2 B7 1.668(13) . ?
C2 B3 1.683(12) . ?
C2 B8 1.707(11) . ?
C2 B6 1.761(10) . ?
B3 B9 1.809(18) . ?
B3 B8 1.823(14) . ?
B3 B4 1.831(16) . ?
B4 B9 1.758(13) . ?
B4 B10 1.773(16) . ?
B4 B5 1.782(12) . ?
B5 B11 1.728(13) . ?
B5 B10 1.747(14) . ?
B5 B6 1.843(12) . ?
B6 B7 1.789(11) . ?
B6 B11 1.810(12) . ?
B7 B11 1.761(15) . ?
B7 B12 1.786(15) . ?
B7 B8 1.790(14) . ?
B8 B9 1.671(16) . ?
B8 B12 1.706(17) . ?
B9 B12 1.764(16) . ?
B9 B10 1.790(16) . ?
B10 B12 1.743(15) . ?
B10 B11 1.802(12) . ?
B11 B12 1.798(13) . ?
C3 C4 1.362(6) . ?
C3 C8 1.362(6) . ?
C4 C5 1.362(6) . ?
C5 C6 1.362(6) . ?
C6 C7 1.362(6) . ?
C6 O1 1.442(17) . ?
C7 C8 1.362(6) . ?
O1 C25 1.410(16) . ?
C3' C8' 1.399(8) . ?
C3' C4' 1.399(8) . ?
C4' C5' 1.399(8) . ?
C5' C6' 1.399(8) . ?
C6' O1' 1.303(18) . ?
C6' C7' 1.399(8) . ?
C7' C8' 1.399(8) . ?
O1' C25' 1.416(18) . ?
C9 C14 1.385(11) . ?
C9 C10 1.426(12) . ?
C10 C11 1.327(17) . ?
C11 C12 1.394(18) . ?
C12 C13 1.359(17) . ?
C13 C14 1.440(13) . ?
C15 C19 1.448(10) . ?
C15 C16 1.449(9) . ?
C15 C20 1.484(10) . ?
C16 C17 1.405(10) . ?
C16 C21 1.496(10) . ?
C17 C18 1.436(11) . ?
C17 C22 1.471(11) . ?
C18 C19 1.428(10) . ?
C18 C23 1.487(11) . ?
C19 C24 1.481(10) . ?

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
N2 Ir1 B6 80.3(3) . . ?
N2 Ir1 C15 117.1(3) . . ?
B6 Ir1 C15 99.7(3) . . ?
N2 Ir1 C19 155.0(3) . . ?
B6 Ir1 C19 98.7(3) . . ?
C15 Ir1 C19 38.1(3) . . ?
N2 Ir1 C16 99.7(2) . . ?
B6 Ir1 C16 132.0(3) . . ?
C15 Ir1 C16 37.5(2) . . ?
C19 Ir1 C16 62.3(3) . . ?
N2 Ir1 C18 150.0(3) . . ?
B6 Ir1 C18 129.6(3) . . ?
C15 Ir1 C18 61.6(2) . . ?
C19 Ir1 C18 36.8(3) . . ?
C16 Ir1 C18 60.0(3) . . ?
N2 Ir1 C17 114.8(2) . . ?
B6 Ir1 C17 159.0(3) . . ?
C15 Ir1 C17 61.1(2) . . ?
C19 Ir1 C17 61.3(3) . . ?
C16 Ir1 C17 35.3(2) . . ?
C18 Ir1 C17 35.9(3) . . ?
N2 Ir1 Se1 97.41(18) . . ?
B6 Ir1 Se1 87.8(2) . . ?
C15 Ir1 Se1 145.44(18) . . ?
C19 Ir1 Se1 107.6(2) . . ?
C16 Ir1 Se1 138.67(18) . . ?
C18 Ir1 Se1 87.56(18) . . ?
C17 Ir1 Se1 103.57(19) . . ?
C9 Se1 Ir1 106.0(2) . . ?
N2 N1 C1 113.5(6) . . ?
N1 N2 C3 104.3(8) . . ?
N1 N2 C3' 116.9(9) . . ?
N1 N2 Ir1 126.2(4) . . ?
C3 N2 Ir1 126.4(8) . . ?
C3' N2 Ir1 116.4(8) . . ?
N1 C1 C2 122.1(7) . . ?
N1 C1 B4 119.7(6) . . ?
C2 C1 B4 109.8(5) . . ?
N1 C1 B3 116.5(7) . . ?
C2 C1 B3 60.8(5) . . ?
B4 C1 B3 64.3(6) . . ?
N1 C1 B5 118.2(6) . . ?
C2 C1 B5 110.1(6) . . ?
B4 C1 B5 62.0(5) . . ?
B3 C1 B5 116.5(7) . . ?
N1 C1 B6 112.5(5) . . ?
C2 C1 B6 63.3(4) . . ?
B4 C1 B6 117.0(6) . . ?
B3 C1 B6 119.0(6) . . ?
B5 C1 B6 63.7(5) . . ?
C1 C2 B7 112.1(6) . . ?
C1 C2 B3 63.3(5) . . ?
B7 C2 B3 120.5(7) . . ?
C1 C2 B8 112.2(6) . . ?
B7 C2 B8 64.1(6) . . ?
B3 C2 B8 65.0(6) . . ?
C1 C2 B6 62.7(4) . . ?
B7 C2 B6 62.8(5) . . ?
B3 C2 B6 120.7(6) . . ?
B8 C2 B6 117.1(6) . . ?
C2 B3 C1 55.9(4) . . ?
C2 B3 B9 99.4(7) . . ?
C1 B3 B9 100.9(8) . . ?
C2 B3 B8 58.1(5) . . ?
C1 B3 B8 101.3(7) . . ?
B9 B3 B8 54.8(6) . . ?
C2 B3 B4 100.8(6) . . ?
C1 B3 B4 57.7(5) . . ?
B9 B3 B4 57.8(6) . . ?
B8 B3 B4 101.1(8) . . ?
C1 B4 B9 103.1(7) . . ?
C1 B4 B10 104.5(6) . . ?
B9 B4 B10 60.9(6) . . ?
C1 B4 B5 59.7(5) . . ?
B9 B4 B5 107.3(7) . . ?
B10 B4 B5 58.9(5) . . ?
C1 B4 B3 58.0(5) . . ?
B9 B4 B3 60.5(6) . . ?
B10 B4 B3 110.2(7) . . ?
B5 B4 B3 109.1(6) . . ?
B11 B5 C1 104.3(6) . . ?
B11 B5 B10 62.5(5) . . ?
C1 B5 B10 104.6(6) . . ?
B11 B5 B4 110.2(6) . . ?
C1 B5 B4 58.3(5) . . ?
B10 B5 B4 60.3(6) . . ?
B11 B5 B6 60.8(5) . . ?
C1 B5 B6 58.5(5) . . ?
B10 B5 B6 111.3(6) . . ?
B4 B5 B6 109.3(7) . . ?
C1 B6 C2 54.0(4) . . ?
C1 B6 B7 99.7(5) . . ?
C2 B6 B7 56.0(5) . . ?
C1 B6 B11 100.6(6) . . ?
C2 B6 B11 99.4(5) . . ?
B7 B6 B11 58.6(6) . . ?
C1 B6 B5 57.8(5) . . ?
C2 B6 B5 98.7(5) . . ?
B7 B6 B5 102.1(6) . . ?
B11 B6 B5 56.5(5) . . ?
C1 B6 Ir1 107.4(4) . . ?
C2 B6 Ir1 118.9(5) . . ?
B7 B6 Ir1 138.4(6) . . ?
B11 B6 Ir1 141.0(5) . . ?
B5 B6 Ir1 119.0(5) . . ?
C2 B7 B11 105.2(6) . . ?
C2 B7 B12 102.8(7) . . ?
B11 B7 B12 60.9(6) . . ?
C2 B7 B6 61.2(5) . . ?
B11 B7 B6 61.3(5) . . ?
B12 B7 B6 110.9(7) . . ?
C2 B7 B8 59.1(5) . . ?
B11 B7 B8 107.0(7) . . ?
B12 B7 B8 57.0(6) . . ?
B6 B7 B8 111.6(6) . . ?
B9 B8 B12 63.0(7) . . ?
B9 B8 C2 104.1(6) . . ?
B12 B8 C2 104.6(7) . . ?
B9 B8 B7 110.7(8) . . ?
B12 B8 B7 61.4(7) . . ?
C2 B8 B7 56.9(5) . . ?
B9 B8 B3 62.2(7) . . ?
B12 B8 B3 112.5(8) . . ?
C2 B8 B3 56.8(5) . . ?
B7 B8 B3 107.2(6) . . ?
B8 B9 B4 110.7(7) . . ?
B8 B9 B12 59.5(6) . . ?
B4 B9 B12 107.4(7) . . ?
B8 B9 B10 107.8(7) . . ?
B4 B9 B10 60.0(6) . . ?
B12 B9 B10 58.7(6) . . ?
B8 B9 B3 63.0(7) . . ?
B4 B9 B3 61.7(6) . . ?
B12 B9 B3 110.4(7) . . ?
B10 B9 B3 110.4(7) . . ?
B12 B10 B5 107.6(7) . . ?
B12 B10 B4 107.7(8) . . ?
B5 B10 B4 60.8(6) . . ?
B12 B10 B9 59.9(6) . . ?
B5 B10 B9 107.4(8) . . ?
B4 B10 B9 59.1(6) . . ?
B12 B10 B11 60.9(5) . . ?
B5 B10 B11 58.3(5) . . ?
B4 B10 B11 107.2(7) . . ?
B9 B10 B11 107.7(7) . . ?
B5 B11 B7 108.1(7) . . ?
B5 B11 B12 106.0(7) . . ?
B7 B11 B12 60.2(6) . . ?
B5 B11 B10 59.3(5) . . ?
B7 B11 B10 106.6(7) . . ?
B12 B11 B10 57.9(5) . . ?
B5 B11 B6 62.8(5) . . ?
B7 B11 B6 60.1(5) . . ?
B12 B11 B6 109.4(7) . . ?
B10 B11 B6 110.4(7) . . ?
B8 B12 B10 108.4(8) . . ?
B8 B12 B9 57.5(7) . . ?
B10 B12 B9 61.3(6) . . ?
B8 B12 B7 61.6(6) . . ?
B10 B12 B7 108.0(7) . . ?
B9 B12 B7 106.7(8) . . ?
B8 B12 B11 109.1(7) . . ?
B10 B12 B11 61.1(5) . . ?
B9 B12 B11 109.0(7) . . ?
B7 B12 B11 58.9(5) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 N2 125.1(8) . . ?
C8 C3 N2 114.8(8) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 O1 115.3(11) . . ?
C7 C6 O1 124.5(11) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C3 120.0 . . ?
C25 O1 C6 116.7(18) . . ?
C8' C3' C4' 120.0 . . ?
C8' C3' N2 118.4(9) . . ?
C4' C3' N2 121.5(9) . . ?
C3' C4' C5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
O1' C6' C5' 117.9(12) . . ?
O1' C6' C7' 121.9(12) . . ?
C5' C6' C7' 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C3' C8' C7' 120.0 . . ?
C6' O1' C25' 125.9(18) . . ?
C14 C9 C10 120.6(8) . . ?
C14 C9 Se1 118.8(7) . . ?
C10 C9 Se1 120.6(6) . . ?
C11 C10 C9 119.5(11) . . ?
C10 C11 C12 122.3(16) . . ?
C13 C12 C11 118.9(13) . . ?
C12 C13 C14 121.5(11) . . ?
C9 C14 C13 116.9(9) . . ?
C19 C15 C16 107.1(6) . . ?
C19 C15 C20 126.7(7) . . ?
C16 C15 C20 125.2(7) . . ?
C19 C15 Ir1 71.0(4) . . ?
C16 C15 Ir1 73.9(4) . . ?
C20 C15 Ir1 129.6(5) . . ?
C17 C16 C15 109.0(6) . . ?
C17 C16 C21 127.0(7) . . ?
C15 C16 C21 123.7(6) . . ?
C17 C16 Ir1 74.8(4) . . ?
C15 C16 Ir1 68.6(4) . . ?
C21 C16 Ir1 128.0(5) . . ?
C16 C17 C18 107.8(7) . . ?
C16 C17 C22 126.5(8) . . ?
C18 C17 C22 125.0(8) . . ?
C16 C17 Ir1 69.9(4) . . ?
C18 C17 Ir1 70.2(4) . . ?
C22 C17 Ir1 132.4(6) . . ?
C19 C18 C17 109.0(6) . . ?
C19 C18 C23 125.9(9) . . ?
C17 C18 C23 124.6(8) . . ?
C19 C18 Ir1 68.4(4) . . ?
C17 C18 Ir1 73.9(4) . . ?
C23 C18 Ir1 130.3(6) . . ?
C18 C19 C15 107.2(6) . . ?
C18 C19 C24 124.7(7) . . ?
C15 C19 C24 127.3(7) . . ?
C18 C19 Ir1 74.8(4) . . ?
C15 C19 Ir1 70.9(4) . . ?
C24 C19 Ir1 127.3(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
C1 N1 N2 C3 163.6(9) . . . . ?
C1 N1 N2 C3' 173.7(10) . . . . ?
C1 N1 N2 Ir1 2.6(10) . . . . ?
N2 N1 C1 C2 68.7(9) . . . . ?
N2 N1 C1 B4 -146.4(7) . . . . ?
N2 N1 C1 B3 139.4(8) . . . . ?
N2 N1 C1 B5 -74.2(9) . . . . ?
N2 N1 C1 B6 -3.0(10) . . . . ?
N1 C1 C2 B7 -141.2(7) . . . . ?
B4 C1 C2 B7 70.8(8) . . . . ?
B3 C1 C2 B7 114.2(8) . . . . ?
B5 C1 C2 B7 4.4(8) . . . . ?
B6 C1 C2 B7 -40.2(6) . . . . ?
N1 C1 C2 B3 104.7(9) . . . . ?
B4 C1 C2 B3 -43.3(7) . . . . ?
B5 C1 C2 B3 -109.8(8) . . . . ?
B6 C1 C2 B3 -154.4(7) . . . . ?
N1 C1 C2 B8 149.0(7) . . . . ?
B4 C1 C2 B8 1.0(9) . . . . ?
B3 C1 C2 B8 44.3(8) . . . . ?
B5 C1 C2 B8 -65.5(8) . . . . ?
B6 C1 C2 B8 -110.1(7) . . . . ?
N1 C1 C2 B6 -101.0(7) . . . . ?
B4 C1 C2 B6 111.0(7) . . . . ?
B3 C1 C2 B6 154.4(7) . . . . ?
B5 C1 C2 B6 44.6(5) . . . . ?
B7 C2 B3 C1 -101.1(7) . . . . ?
B8 C2 B3 C1 -134.5(8) . . . . ?
B6 C2 B3 C1 -26.5(7) . . . . ?
C1 C2 B3 B9 96.8(7) . . . . ?
B7 C2 B3 B9 -4.3(9) . . . . ?
B8 C2 B3 B9 -37.7(6) . . . . ?
B6 C2 B3 B9 70.3(8) . . . . ?
C1 C2 B3 B8 134.5(8) . . . . ?
B7 C2 B3 B8 33.5(8) . . . . ?
B6 C2 B3 B8 108.0(7) . . . . ?
C1 C2 B3 B4 38.1(5) . . . . ?
B7 C2 B3 B4 -63.0(8) . . . . ?
B8 C2 B3 B4 -96.5(8) . . . . ?
B6 C2 B3 B4 11.5(9) . . . . ?
N1 C1 B3 C2 -113.7(8) . . . . ?
B4 C1 B3 C2 134.2(7) . . . . ?
B5 C1 B3 C2 99.3(7) . . . . ?
B6 C1 B3 C2 26.2(7) . . . . ?
N1 C1 B3 B9 152.2(7) . . . . ?
C2 C1 B3 B9 -94.0(7) . . . . ?
B4 C1 B3 B9 40.2(6) . . . . ?
B5 C1 B3 B9 5.3(9) . . . . ?
B6 C1 B3 B9 -67.8(9) . . . . ?
N1 C1 B3 B8 -151.9(8) . . . . ?
C2 C1 B3 B8 -38.1(6) . . . . ?
B4 C1 B3 B8 96.1(8) . . . . ?
B5 C1 B3 B8 61.2(9) . . . . ?
B6 C1 B3 B8 -11.9(11) . . . . ?
N1 C1 B3 B4 112.0(8) . . . . ?
C2 C1 B3 B4 -134.2(7) . . . . ?
B5 C1 B3 B4 -34.9(7) . . . . ?
B6 C1 B3 B4 -108.0(8) . . . . ?
N1 C1 B4 B9 -149.3(7) . . . . ?
C2 C1 B4 B9 -0.4(9) . . . . ?
B3 C1 B4 B9 -42.0(7) . . . . ?
B5 C1 B4 B9 102.5(7) . . . . ?
B6 C1 B4 B9 68.9(8) . . . . ?
N1 C1 B4 B10 147.8(7) . . . . ?
C2 C1 B4 B10 -63.3(8) . . . . ?
B3 C1 B4 B10 -105.0(7) . . . . ?
B5 C1 B4 B10 39.6(6) . . . . ?
B6 C1 B4 B10 6.0(8) . . . . ?
N1 C1 B4 B5 108.2(8) . . . . ?
C2 C1 B4 B5 -102.9(6) . . . . ?
B3 C1 B4 B5 -144.6(7) . . . . ?
B6 C1 B4 B5 -33.6(6) . . . . ?
N1 C1 B4 B3 -107.2(8) . . . . ?
C2 C1 B4 B3 41.7(6) . . . . ?
B5 C1 B4 B3 144.6(7) . . . . ?
B6 C1 B4 B3 111.0(7) . . . . ?
C2 B3 B4 C1 -37.1(5) . . . . ?
B9 B3 B4 C1 -131.5(7) . . . . ?
B8 B3 B4 C1 -96.5(6) . . . . ?
C2 B3 B4 B9 94.3(7) . . . . ?
C1 B3 B4 B9 131.5(7) . . . . ?
B8 B3 B4 B9 35.0(6) . . . . ?
C2 B3 B4 B10 57.8(8) . . . . ?
C1 B3 B4 B10 94.9(7) . . . . ?
B9 B3 B4 B10 -36.6(6) . . . . ?
B8 B3 B4 B10 -1.6(8) . . . . ?
C2 B3 B4 B5 -5.2(9) . . . . ?
C1 B3 B4 B5 32.0(6) . . . . ?
B9 B3 B4 B5 -99.5(7) . . . . ?
B8 B3 B4 B5 -64.5(8) . . . . ?
N1 C1 B5 B11 144.3(6) . . . . ?
C2 C1 B5 B11 -2.8(7) . . . . ?
B4 C1 B5 B11 -105.1(6) . . . . ?
B3 C1 B5 B11 -69.4(8) . . . . ?
B6 C1 B5 B11 41.6(5) . . . . ?
N1 C1 B5 B10 -151.0(7) . . . . ?
C2 C1 B5 B10 62.0(7) . . . . ?
B4 C1 B5 B10 -40.3(6) . . . . ?
B3 C1 B5 B10 -4.6(9) . . . . ?
B6 C1 B5 B10 106.3(6) . . . . ?
N1 C1 B5 B4 -110.6(7) . . . . ?
C2 C1 B5 B4 102.3(6) . . . . ?
B3 C1 B5 B4 35.7(7) . . . . ?
B6 C1 B5 B4 146.7(6) . . . . ?
N1 C1 B5 B6 102.7(7) . . . . ?
C2 C1 B5 B6 -44.4(5) . . . . ?
B4 C1 B5 B6 -146.7(6) . . . . ?
B3 C1 B5 B6 -110.9(7) . . . . ?
C1 B4 B5 B11 94.8(7) . . . . ?
B9 B4 B5 B11 -0.6(10) . . . . ?
B10 B4 B5 B11 -39.1(7) . . . . ?
B3 B4 B5 B11 63.4(9) . . . . ?
B9 B4 B5 C1 -95.4(8) . . . . ?
B10 B4 B5 C1 -133.9(7) . . . . ?
B3 B4 B5 C1 -31.4(6) . . . . ?
C1 B4 B5 B10 133.9(7) . . . . ?
B9 B4 B5 B10 38.5(8) . . . . ?
B3 B4 B5 B10 102.5(8) . . . . ?
C1 B4 B5 B6 29.8(6) . . . . ?
B9 B4 B5 B6 -65.6(9) . . . . ?
B10 B4 B5 B6 -104.1(7) . . . . ?
B3 B4 B5 B6 -1.6(9) . . . . ?
N1 C1 B6 C2 115.9(7) . . . . ?
B4 C1 B6 C2 -99.7(6) . . . . ?
B3 C1 B6 C2 -25.6(7) . . . . ?
B5 C1 B6 C2 -132.7(6) . . . . ?
N1 C1 B6 B7 150.3(7) . . . . ?
C2 C1 B6 B7 34.4(6) . . . . ?
B4 C1 B6 B7 -65.3(8) . . . . ?
B3 C1 B6 B7 8.9(10) . . . . ?
B5 C1 B6 B7 -98.3(7) . . . . ?
N1 C1 B6 B11 -150.1(7) . . . . ?
C2 C1 B6 B11 94.1(6) . . . . ?
B4 C1 B6 B11 -5.6(8) . . . . ?
B3 C1 B6 B11 68.5(9) . . . . ?
B5 C1 B6 B11 -38.6(5) . . . . ?
N1 C1 B6 B5 -111.4(7) . . . . ?
C2 C1 B6 B5 132.7(6) . . . . ?
B4 C1 B6 B5 33.0(6) . . . . ?
B3 C1 B6 B5 107.1(9) . . . . ?
N1 C1 B6 Ir1 2.3(8) . . . . ?
C2 C1 B6 Ir1 -113.5(5) . . . . ?
B4 C1 B6 Ir1 146.8(5) . . . . ?
B3 C1 B6 Ir1 -139.1(7) . . . . ?
B5 C1 B6 Ir1 113.8(5) . . . . ?
B7 C2 B6 C1 137.8(7) . . . . ?
B3 C2 B6 C1 26.7(7) . . . . ?
B8 C2 B6 C1 102.4(7) . . . . ?
C1 C2 B6 B7 -137.8(7) . . . . ?
B3 C2 B6 B7 -111.1(8) . . . . ?
B8 C2 B6 B7 -35.4(7) . . . . ?
C1 C2 B6 B11 -96.2(6) . . . . ?
B7 C2 B6 B11 41.5(6) . . . . ?
B3 C2 B6 B11 -69.5(8) . . . . ?
B8 C2 B6 B11 6.1(8) . . . . ?
C1 C2 B6 B5 -39.0(5) . . . . ?
B7 C2 B6 B5 98.7(7) . . . . ?
B3 C2 B6 B5 -12.3(8) . . . . ?
B8 C2 B6 B5 63.4(8) . . . . ?
C1 C2 B6 Ir1 91.2(5) . . . . ?
B7 C2 B6 Ir1 -131.1(7) . . . . ?
B3 C2 B6 Ir1 117.9(7) . . . . ?
B8 C2 B6 Ir1 -166.5(5) . . . . ?
B11 B5 B6 C1 -132.6(6) . . . . ?
B10 B5 B6 C1 -94.5(7) . . . . ?
B4 B5 B6 C1 -29.7(6) . . . . ?
B11 B5 B6 C2 -95.6(6) . . . . ?
C1 B5 B6 C2 37.0(4) . . . . ?
B10 B5 B6 C2 -57.5(8) . . . . ?
B4 B5 B6 C2 7.3(7) . . . . ?
B11 B5 B6 B7 -38.6(6) . . . . ?
C1 B5 B6 B7 93.9(6) . . . . ?
B10 B5 B6 B7 -0.6(9) . . . . ?
B4 B5 B6 B7 64.2(8) . . . . ?
C1 B5 B6 B11 132.6(6) . . . . ?
B10 B5 B6 B11 38.1(7) . . . . ?
B4 B5 B6 B11 102.8(7) . . . . ?
B11 B5 B6 Ir1 134.3(6) . . . . ?
C1 B5 B6 Ir1 -93.1(6) . . . . ?
B10 B5 B6 Ir1 172.4(6) . . . . ?
B4 B5 B6 Ir1 -122.8(6) . . . . ?
C1 C2 B7 B11 -4.0(8) . . . . ?
B3 C2 B7 B11 67.2(8) . . . . ?
B8 C2 B7 B11 100.9(8) . . . . ?
B6 C2 B7 B11 -44.1(5) . . . . ?
C1 C2 B7 B12 -66.9(7) . . . . ?
B3 C2 B7 B12 4.2(9) . . . . ?
B8 C2 B7 B12 38.0(6) . . . . ?
B6 C2 B7 B12 -107.0(7) . . . . ?
C1 C2 B7 B6 40.2(6) . . . . ?
B3 C2 B7 B6 111.3(7) . . . . ?
B8 C2 B7 B6 145.0(7) . . . . ?
C1 C2 B7 B8 -104.9(7) . . . . ?
B3 C2 B7 B8 -33.8(8) . . . . ?
B6 C2 B7 B8 -145.0(7) . . . . ?
C1 B6 B7 C2 -33.5(6) . . . . ?
B11 B6 B7 C2 -130.0(6) . . . . ?
B5 B6 B7 C2 -92.4(6) . . . . ?
Ir1 B6 B7 C2 96.9(8) . . . . ?
C1 B6 B7 B11 96.5(6) . . . . ?
C2 B6 B7 B11 130.0(6) . . . . ?
B5 B6 B7 B11 37.6(6) . . . . ?
Ir1 B6 B7 B11 -133.1(9) . . . . ?
C1 B6 B7 B12 60.0(8) . . . . ?
C2 B6 B7 B12 93.5(7) . . . . ?
B11 B6 B7 B12 -36.5(7) . . . . ?
B5 B6 B7 B12 1.0(9) . . . . ?
Ir1 B6 B7 B12 -169.7(7) . . . . ?
C1 B6 B7 B8 -1.6(10) . . . . ?
C2 B6 B7 B8 31.9(7) . . . . ?
B11 B6 B7 B8 -98.1(9) . . . . ?
B5 B6 B7 B8 -60.5(9) . . . . ?
Ir1 B6 B7 B8 128.8(8) . . . . ?
C1 C2 B8 B9 -1.1(10) . . . . ?
B7 C2 B8 B9 -105.8(9) . . . . ?
B3 C2 B8 B9 42.4(8) . . . . ?
B6 C2 B8 B9 -70.8(9) . . . . ?
C1 C2 B8 B12 64.1(8) . . . . ?
B7 C2 B8 B12 -40.5(7) . . . . ?
B3 C2 B8 B12 107.6(9) . . . . ?
B6 C2 B8 B12 -5.5(9) . . . . ?
C1 C2 B8 B7 104.6(7) . . . . ?
B3 C2 B8 B7 148.1(8) . . . . ?
B6 C2 B8 B7 34.9(7) . . . . ?
C1 C2 B8 B3 -43.5(8) . . . . ?
B7 C2 B8 B3 -148.1(8) . . . . ?
B6 C2 B8 B3 -113.2(8) . . . . ?
C2 B7 B8 B9 93.7(8) . . . . ?
B11 B7 B8 B9 -4.2(10) . . . . ?
B12 B7 B8 B9 -40.6(8) . . . . ?
B6 B7 B8 B9 61.0(11) . . . . ?
C2 B7 B8 B12 134.3(7) . . . . ?
B11 B7 B8 B12 36.4(7) . . . . ?
B6 B7 B8 B12 101.6(9) . . . . ?
B11 B7 B8 C2 -97.9(6) . . . . ?
B12 B7 B8 C2 -134.3(7) . . . . ?
B6 B7 B8 C2 -32.7(7) . . . . ?
C2 B7 B8 B3 27.6(8) . . . . ?
B11 B7 B8 B3 -70.3(10) . . . . ?
B12 B7 B8 B3 -106.7(9) . . . . ?
B6 B7 B8 B3 -5.1(12) . . . . ?
C2 B3 B8 B9 -132.4(7) . . . . ?
C1 B3 B8 B9 -95.4(8) . . . . ?
B4 B3 B8 B9 -36.4(6) . . . . ?
C2 B3 B8 B12 -93.1(7) . . . . ?
C1 B3 B8 B12 -56.1(10) . . . . ?
B9 B3 B8 B12 39.3(7) . . . . ?
B4 B3 B8 B12 2.8(8) . . . . ?
C1 B3 B8 C2 37.0(6) . . . . ?
B9 B3 B8 C2 132.4(7) . . . . ?
B4 B3 B8 C2 95.9(6) . . . . ?
C2 B3 B8 B7 -27.6(8) . . . . ?
C1 B3 B8 B7 9.4(11) . . . . ?
B9 B3 B8 B7 104.8(9) . . . . ?
B4 B3 B8 B7 68.3(9) . . . . ?
B12 B8 B9 B4 -98.5(8) . . . . ?
C2 B8 B9 B4 0.8(11) . . . . ?
B7 B8 B9 B4 -58.7(11) . . . . ?
B3 B8 B9 B4 40.5(8) . . . . ?
C2 B8 B9 B12 99.4(7) . . . . ?
B7 B8 B9 B12 39.9(7) . . . . ?
B3 B8 B9 B12 139.0(7) . . . . ?
B12 B8 B9 B10 -34.7(7) . . . . ?
C2 B8 B9 B10 64.7(10) . . . . ?
B7 B8 B9 B10 5.2(10) . . . . ?
B3 B8 B9 B10 104.3(8) . . . . ?
B12 B8 B9 B3 -139.0(7) . . . . ?
C2 B8 B9 B3 -39.6(6) . . . . ?
B7 B8 B9 B3 -99.1(7) . . . . ?
C1 B4 B9 B8 -0.3(10) . . . . ?
B10 B4 B9 B8 99.2(9) . . . . ?
B5 B4 B9 B8 61.6(11) . . . . ?
B3 B4 B9 B8 -41.0(8) . . . . ?
C1 B4 B9 B12 -63.6(10) . . . . ?
B10 B4 B9 B12 35.9(7) . . . . ?
B5 B4 B9 B12 -1.6(11) . . . . ?
B3 B4 B9 B12 -104.3(8) . . . . ?
C1 B4 B9 B10 -99.5(7) . . . . ?
B5 B4 B9 B10 -37.6(7) . . . . ?
B3 B4 B9 B10 -140.2(7) . . . . ?
C1 B4 B9 B3 40.7(6) . . . . ?
B10 B4 B9 B3 140.2(7) . . . . ?
B5 B4 B9 B3 102.6(7) . . . . ?
C2 B3 B9 B8 39.5(6) . . . . ?
C1 B3 B9 B8 96.3(7) . . . . ?
B4 B3 B9 B8 136.5(7) . . . . ?
C2 B3 B9 B4 -97.0(6) . . . . ?
C1 B3 B9 B4 -40.2(6) . . . . ?
B8 B3 B9 B4 -136.5(7) . . . . ?
C2 B3 B9 B12 2.4(9) . . . . ?
C1 B3 B9 B12 59.2(9) . . . . ?
B8 B3 B9 B12 -37.1(7) . . . . ?
B4 B3 B9 B12 99.4(8) . . . . ?
C2 B3 B9 B10 -60.7(8) . . . . ?
C1 B3 B9 B10 -3.9(9) . . . . ?
B8 B3 B9 B10 -100.2(8) . . . . ?
B4 B3 B9 B10 36.2(6) . . . . ?
B11 B5 B10 B12 37.3(7) . . . . ?
C1 B5 B10 B12 -61.5(8) . . . . ?
B4 B5 B10 B12 -100.9(8) . . . . ?
B6 B5 B10 B12 -0.1(10) . . . . ?
B11 B5 B10 B4 138.1(8) . . . . ?
C1 B5 B10 B4 39.3(6) . . . . ?
B6 B5 B10 B4 100.8(7) . . . . ?
B11 B5 B10 B9 100.4(8) . . . . ?
C1 B5 B10 B9 1.6(8) . . . . ?
B4 B5 B10 B9 -37.7(6) . . . . ?
B6 B5 B10 B9 63.0(8) . . . . ?
C1 B5 B10 B11 -98.8(7) . . . . ?
B4 B5 B10 B11 -138.1(8) . . . . ?
B6 B5 B10 B11 -37.4(7) . . . . ?
C1 B4 B10 B12 60.7(7) . . . . ?
B9 B4 B10 B12 -36.5(7) . . . . ?
B5 B4 B10 B12 100.7(7) . . . . ?
B3 B4 B10 B12 -0.1(8) . . . . ?
C1 B4 B10 B5 -40.0(6) . . . . ?
B9 B4 B10 B5 -137.1(7) . . . . ?
B3 B4 B10 B5 -100.7(7) . . . . ?
C1 B4 B10 B9 97.2(7) . . . . ?
B5 B4 B10 B9 137.1(7) . . . . ?
B3 B4 B10 B9 36.4(6) . . . . ?
C1 B4 B10 B11 -3.5(8) . . . . ?
B9 B4 B10 B11 -100.7(8) . . . . ?
B5 B4 B10 B11 36.5(6) . . . . ?
B3 B4 B10 B11 -64.3(8) . . . . ?
B8 B9 B10 B12 35.0(7) . . . . ?
B4 B9 B10 B12 139.1(8) . . . . ?
B3 B9 B10 B12 102.1(8) . . . . ?
B8 B9 B10 B5 -65.6(9) . . . . ?
B4 B9 B10 B5 38.5(6) . . . . ?
B12 B9 B10 B5 -100.6(7) . . . . ?
B3 B9 B10 B5 1.5(9) . . . . ?
B8 B9 B10 B4 -104.1(8) . . . . ?
B12 B9 B10 B4 -139.1(8) . . . . ?
B3 B9 B10 B4 -37.0(7) . . . . ?
B8 B9 B10 B11 -4.2(10) . . . . ?
B4 B9 B10 B11 99.9(7) . . . . ?
B12 B9 B10 B11 -39.2(7) . . . . ?
B3 B9 B10 B11 62.9(9) . . . . ?
C1 B5 B11 B7 0.3(8) . . . . ?
B10 B5 B11 B7 -98.9(7) . . . . ?
B4 B5 B11 B7 -60.7(8) . . . . ?
B6 B5 B11 B7 40.7(6) . . . . ?
C1 B5 B11 B12 63.6(7) . . . . ?
B10 B5 B11 B12 -35.6(7) . . . . ?
B4 B5 B11 B12 2.5(10) . . . . ?
B6 B5 B11 B12 104.0(7) . . . . ?
C1 B5 B11 B10 99.2(7) . . . . ?
B4 B5 B11 B10 38.2(7) . . . . ?
B6 B5 B11 B10 139.6(7) . . . . ?
C1 B5 B11 B6 -40.4(5) . . . . ?
B10 B5 B11 B6 -139.6(7) . . . . ?
B4 B5 B11 B6 -101.5(7) . . . . ?
C2 B7 B11 B5 2.1(8) . . . . ?
B12 B7 B11 B5 98.5(7) . . . . ?
B6 B7 B11 B5 -42.0(6) . . . . ?
B8 B7 B11 B5 63.7(8) . . . . ?
C2 B7 B11 B12 -96.4(7) . . . . ?
B6 B7 B11 B12 -140.5(7) . . . . ?
B8 B7 B11 B12 -34.7(7) . . . . ?
C2 B7 B11 B10 -60.3(8) . . . . ?
B12 B7 B11 B10 36.1(7) . . . . ?
B6 B7 B11 B10 -104.4(7) . . . . ?
B8 B7 B11 B10 1.4(9) . . . . ?
C2 B7 B11 B6 44.0(6) . . . . ?
B12 B7 B11 B6 140.5(7) . . . . ?
B8 B7 B11 B6 105.7(7) . . . . ?
B12 B10 B11 B5 -138.7(8) . . . . ?
B4 B10 B11 B5 -37.6(7) . . . . ?
B9 B10 B11 B5 -99.9(8) . . . . ?
B12 B10 B11 B7 -37.1(7) . . . . ?
B5 B10 B11 B7 101.5(7) . . . . ?
B4 B10 B11 B7 64.0(8) . . . . ?
B9 B10 B11 B7 1.6(9) . . . . ?
B5 B10 B11 B12 138.7(8) . . . . ?
B4 B10 B11 B12 101.1(8) . . . . ?
B9 B10 B11 B12 38.8(7) . . . . ?
B12 B10 B11 B6 -100.7(8) . . . . ?
B5 B10 B11 B6 37.9(6) . . . . ?
B4 B10 B11 B6 0.3(9) . . . . ?
B9 B10 B11 B6 -62.0(9) . . . . ?
C1 B6 B11 B5 39.4(5) . . . . ?
C2 B6 B11 B5 94.3(6) . . . . ?
B7 B6 B11 B5 134.3(6) . . . . ?
Ir1 B6 B11 B5 -96.1(8) . . . . ?
C1 B6 B11 B7 -95.0(6) . . . . ?
C2 B6 B11 B7 -40.1(5) . . . . ?
B5 B6 B11 B7 -134.3(6) . . . . ?
Ir1 B6 B11 B7 129.6(9) . . . . ?
C1 B6 B11 B12 -59.1(7) . . . . ?
C2 B6 B11 B12 -4.2(7) . . . . ?
B7 B6 B11 B12 35.9(6) . . . . ?
B5 B6 B11 B12 -98.5(7) . . . . ?
Ir1 B6 B11 B12 165.5(7) . . . . ?
C1 B6 B11 B10 2.9(8) . . . . ?
C2 B6 B11 B10 57.8(7) . . . . ?
B7 B6 B11 B10 97.9(7) . . . . ?
B5 B6 B11 B10 -36.5(6) . . . . ?
Ir1 B6 B11 B10 -132.5(8) . . . . ?
B9 B8 B12 B10 35.9(6) . . . . ?
C2 B8 B12 B10 -62.8(8) . . . . ?
B7 B8 B12 B10 -101.1(7) . . . . ?
B3 B8 B12 B10 -3.1(9) . . . . ?
C2 B8 B12 B9 -98.6(7) . . . . ?
B7 B8 B12 B9 -136.9(7) . . . . ?
B3 B8 B12 B9 -38.9(7) . . . . ?
B9 B8 B12 B7 136.9(7) . . . . ?
C2 B8 B12 B7 38.3(6) . . . . ?
B3 B8 B12 B7 98.0(7) . . . . ?
B9 B8 B12 B11 100.8(8) . . . . ?
C2 B8 B12 B11 2.2(9) . . . . ?
B7 B8 B12 B11 -36.1(6) . . . . ?
B3 B8 B12 B11 61.9(9) . . . . ?
B5 B10 B12 B8 66.0(9) . . . . ?
B4 B10 B12 B8 1.9(8) . . . . ?
B9 B10 B12 B8 -34.3(7) . . . . ?
B11 B10 B12 B8 102.1(7) . . . . ?
B5 B10 B12 B9 100.3(8) . . . . ?
B4 B10 B12 B9 36.2(7) . . . . ?
B11 B10 B12 B9 136.4(8) . . . . ?
B5 B10 B12 B7 0.8(10) . . . . ?
B4 B10 B12 B7 -63.4(9) . . . . ?
B9 B10 B12 B7 -99.6(9) . . . . ?
B11 B10 B12 B7 36.9(7) . . . . ?
B5 B10 B12 B11 -36.1(7) . . . . ?
B4 B10 B12 B11 -100.3(7) . . . . ?
B9 B10 B12 B11 -136.4(8) . . . . ?
B4 B9 B12 B8 104.2(9) . . . . ?
B10 B9 B12 B8 140.7(7) . . . . ?
B3 B9 B12 B8 38.6(7) . . . . ?
B8 B9 B12 B10 -140.7(7) . . . . ?
B4 B9 B12 B10 -36.5(8) . . . . ?
B3 B9 B12 B10 -102.1(8) . . . . ?
B8 B9 B12 B7 -38.9(6) . . . . ?
B4 B9 B12 B7 65.4(10) . . . . ?
B10 B9 B12 B7 101.8(7) . . . . ?
B3 B9 B12 B7 -0.3(10) . . . . ?
B8 B9 B12 B11 -101.0(7) . . . . ?
B4 B9 B12 B11 3.2(11) . . . . ?
B10 B9 B12 B11 39.7(7) . . . . ?
B3 B9 B12 B11 -62.4(10) . . . . ?
C2 B7 B12 B8 -39.0(6) . . . . ?
B11 B7 B12 B8 -139.5(7) . . . . ?
B6 B7 B12 B8 -102.8(7) . . . . ?
C2 B7 B12 B10 62.6(9) . . . . ?
B11 B7 B12 B10 -37.9(7) . . . . ?
B6 B7 B12 B10 -1.2(10) . . . . ?
B8 B7 B12 B10 101.6(8) . . . . ?
C2 B7 B12 B9 -2.0(9) . . . . ?
B11 B7 B12 B9 -102.5(7) . . . . ?
B6 B7 B12 B9 -65.8(9) . . . . ?
B8 B7 B12 B9 37.0(6) . . . . ?
C2 B7 B12 B11 100.4(6) . . . . ?
B6 B7 B12 B11 36.7(7) . . . . ?
B8 B7 B12 B11 139.5(7) . . . . ?
B5 B11 B12 B8 -64.7(9) . . . . ?
B7 B11 B12 B8 37.3(7) . . . . ?
B10 B11 B12 B8 -101.0(9) . . . . ?
B6 B11 B12 B8 1.4(9) . . . . ?
B5 B11 B12 B10 36.2(7) . . . . ?
B7 B11 B12 B10 138.2(8) . . . . ?
B6 B11 B12 B10 102.4(7) . . . . ?
B5 B11 B12 B9 -3.5(10) . . . . ?
B7 B11 B12 B9 98.5(9) . . . . ?
B10 B11 B12 B9 -39.8(8) . . . . ?
B6 B11 B12 B9 62.6(9) . . . . ?
B5 B11 B12 B7 -102.0(7) . . . . ?
B10 B11 B12 B7 -138.2(8) . . . . ?
B6 B11 B12 B7 -35.8(6) . . . . ?
N1 N2 C3 C4 -40.3(12) . . . . ?
Ir1 N2 C3 C4 120.6(8) . . . . ?
N1 N2 C3 C8 136.8(8) . . . . ?
Ir1 N2 C3 C8 -62.3(12) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
N2 C3 C4 C5 177.0(15) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 O1 -176.0(13) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
O1 C6 C7 C8 175.6(14) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
N2 C3 C8 C7 -177.3(14) . . . . ?
C5 C6 O1 C25 171.4(15) . . . . ?
C7 C6 O1 C25 -4(2) . . . . ?
N1 N2 C3' C8' -36.3(15) . . . . ?
Ir1 N2 C3' C8' 135.7(8) . . . . ?
N1 N2 C3' C4' 140.5(10) . . . . ?
Ir1 N2 C3' C4' -47.6(14) . . . . ?
C8' C3' C4' C5' 0.0 . . . . ?
N2 C3' C4' C5' -176.7(18) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' O1' -174.7(17) . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
O1' C6' C7' C8' 174.5(18) . . . . ?
C5' C6' C7' C8' 0.0 . . . . ?
C4' C3' C8' C7' 0.0 . . . . ?
N2 C3' C8' C7' 176.8(18) . . . . ?
C6' C7' C8' C3' 0.0 . . . . ?
C5' C6' O1' C25' 173.6(19) . . . . ?
C7' C6' O1' C25' -1(3) . . . . ?
C14 C9 C10 C11 -2.3(15) . . . . ?
Se1 C9 C10 C11 178.0(10) . . . . ?
C9 C10 C11 C12 6(2) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C10 C9 C14 C13 -1.2(13) . . . . ?
Se1 C9 C14 C13 178.5(7) . . . . ?
C12 C13 C14 C9 1.4(16) . . . . ?
C19 C15 C16 C17 0.7(7) . . . . ?
C20 C15 C16 C17 -168.1(6) . . . . ?
Ir1 C15 C16 C17 64.4(5) . . . . ?
C19 C15 C16 C21 174.0(6) . . . . ?
C20 C15 C16 C21 5.2(11) . . . . ?
Ir1 C15 C16 C21 -122.3(7) . . . . ?
C19 C15 C16 Ir1 -63.7(4) . . . . ?
C20 C15 C16 Ir1 127.5(7) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C21 C16 C17 C18 -173.3(7) . . . . ?
Ir1 C16 C17 C18 60.2(5) . . . . ?
C15 C16 C17 C22 171.0(8) . . . . ?
C21 C16 C17 C22 -2.0(12) . . . . ?
Ir1 C16 C17 C22 -128.5(8) . . . . ?
C15 C16 C17 Ir1 -60.5(4) . . . . ?
C21 C16 C17 Ir1 126.5(7) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C22 C17 C18 C19 -171.7(7) . . . . ?
Ir1 C17 C18 C19 59.8(5) . . . . ?
C16 C17 C18 C23 171.8(7) . . . . ?
C22 C17 C18 C23 0.3(12) . . . . ?
Ir1 C17 C18 C23 -128.2(8) . . . . ?
C16 C17 C18 Ir1 -60.0(5) . . . . ?
C22 C17 C18 Ir1 128.5(8) . . . . ?
C17 C18 C19 C15 0.7(7) . . . . ?
C23 C18 C19 C15 -171.2(7) . . . . ?
Ir1 C18 C19 C15 63.9(4) . . . . ?
C17 C18 C19 C24 171.7(7) . . . . ?
C23 C18 C19 C24 -0.2(12) . . . . ?
Ir1 C18 C19 C24 -125.2(7) . . . . ?
C17 C18 C19 Ir1 -63.2(5) . . . . ?
C23 C18 C19 Ir1 124.9(8) . . . . ?
C16 C15 C19 C18 -0.8(7) . . . . ?
C20 C15 C19 C18 167.7(7) . . . . ?
Ir1 C15 C19 C18 -66.5(5) . . . . ?
C16 C15 C19 C24 -171.5(7) . . . . ?
C20 C15 C19 C24 -2.9(11) . . . . ?
Ir1 C15 C19 C24 122.8(7) . . . . ?
C16 C15 C19 Ir1 65.7(4) . . . . ?
C20 C15 C19 Ir1 -125.8(7) . . . . ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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 1519000'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-22 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            'C18 H29 B10 Cl F N2 Rh'
_chemical_formula_weight         538.89

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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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                   9.089(4)
_cell_length_b                   18.704(8)
_cell_length_c                   15.037(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.323(7)
_cell_angle_gamma                90
_cell_volume                     2465.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2381
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      23.71

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  0.746
_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            18003
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5645
_reflns_number_gt                3725
_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)+(0.0314P)²] 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         5645
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.005
_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 0.46413(3) 0.15956(2) 0.71439(2) 0.02457(8) Uani 1 1 d . . . . .
Cl1 Cl 0.69843(10) 0.21758(5) 0.71245(6) 0.0388(2) Uani 1 1 d . . . . .
N1 N 0.5946(3) 0.11924(15) 0.91284(18) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.5237(3) 0.16463(15) 0.85526(17) 0.0274(6) Uani 1 1 d . . . . .
F1 F 0.3213(3) 0.40019(14) 1.00815(18) 0.0829(9) Uani 1 1 d . . . . .
C1 C 0.6340(4) 0.05669(18) 0.8681(2) 0.0292(8) Uani 1 1 d . . . . .
C2 C 0.7623(4) 0.0661(2) 0.8119(2) 0.0348(9) Uani 1 1 d D . . . .
H2 H 0.804(4) 0.1135(12) 0.809(2) 0.046(11) Uiso 1 1 d D . . . .
B3 B 0.8117(5) 0.0212(2) 0.9155(3) 0.0408(11) Uani 1 1 d . . . . .
H3 H 0.8950 0.0403 0.9800 0.049 Uiso 1 1 calc R U . . .
B4 B 0.6446(5) -0.0249(2) 0.9179(3) 0.0380(10) Uani 1 1 d . . . . .
H4 H 0.6180 -0.0371 0.9849 0.046 Uiso 1 1 calc R U . . .
B5 B 0.4979(5) -0.0013(2) 0.8170(3) 0.0354(10) Uani 1 1 d . . . . .
H5 H 0.3756 0.0017 0.8186 0.042 Uiso 1 1 calc R U . . .
B6 B 0.5686(5) 0.0614(2) 0.7473(2) 0.0282(9) Uani 1 1 d . . . . .
B7 B 0.7227(6) 0.0156(2) 0.7172(3) 0.0431(11) Uani 1 1 d . . . . .
H7 H 0.7512 0.0302 0.6514 0.052 Uiso 1 1 calc R U . . .
B8 B 0.8684(6) -0.0083(2) 0.8168(3) 0.0474(12) Uani 1 1 d . . . . .
H8 H 0.9914 -0.0095 0.8164 0.057 Uiso 1 1 calc R U . . .
B9 B 0.7917(6) -0.0695(2) 0.8828(3) 0.0453(12) Uani 1 1 d . . . . .
H9 H 0.8631 -0.1121 0.9258 0.054 Uiso 1 1 calc R U . . .
B10 B 0.5982(6) -0.0838(2) 0.8224(3) 0.0452(11) Uani 1 1 d . . . . .
H10 H 0.5415 -0.1365 0.8259 0.054 Uiso 1 1 calc R U . . .
B11 B 0.5545(6) -0.0313(2) 0.7197(3) 0.0424(11) Uani 1 1 d . . . . .
H11 H 0.4695 -0.0497 0.6554 0.051 Uiso 1 1 calc R U . . .
B12 B 0.7358(6) -0.0733(2) 0.7595(3) 0.0498(13) Uani 1 1 d . . . . .
H12 H 0.7703 -0.1187 0.7209 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4764(4) 0.22600(18) 0.8993(2) 0.0274(8) Uani 1 1 d . . . . .
C4 C 0.4946(4) 0.29262(19) 0.8650(2) 0.0369(9) Uani 1 1 d . . . . .
H4A H 0.5407 0.2978 0.8156 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4447(5) 0.3520(2) 0.9035(3) 0.0480(10) Uani 1 1 d . . . . .
H5A H 0.4578 0.3988 0.8822 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3762(5) 0.3415(2) 0.9729(3) 0.0509(11) Uani 1 1 d . . . . .
C7 C 0.3590(5) 0.2761(2) 1.0088(3) 0.0496(11) Uani 1 1 d . . . . .
H7A H 0.3124 0.2713 1.0581 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4113(4) 0.2170(2) 0.9715(2) 0.0384(9) Uani 1 1 d . . . . .
H8A H 0.4025 0.1706 0.9954 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3517(4) 0.2029(2) 0.5744(2) 0.0372(9) Uani 1 1 d . . . . .
C10 C 0.3150(4) 0.1299(2) 0.5799(2) 0.0410(9) Uani 1 1 d . . . . .
C11 C 0.2341(4) 0.1240(2) 0.6481(3) 0.0414(10) Uani 1 1 d . . . . .
C12 C 0.2183(4) 0.1953(2) 0.6820(2) 0.0420(10) Uani 1 1 d . . . . .
C13 C 0.2901(4) 0.2439(2) 0.6360(2) 0.0355(9) Uani 1 1 d . . . . .
C14 C 0.4328(5) 0.2344(3) 0.5080(3) 0.0615(13) Uani 1 1 d . . . . .
H14A H 0.3574 0.2515 0.4528 0.092 Uiso 1 1 calc R U . . .
H14B H 0.4969 0.1978 0.4904 0.092 Uiso 1 1 calc R U . . .
H14C H 0.4968 0.2745 0.5375 0.092 Uiso 1 1 calc R U . . .
C15 C 0.3406(6) 0.0725(3) 0.5161(3) 0.0765(16) Uani 1 1 d . . . . .
H15A H 0.3230 0.0256 0.5405 0.115 Uiso 1 1 calc R U . . .
H15B H 0.4458 0.0751 0.5111 0.115 Uiso 1 1 calc R U . . .
H15C H 0.2699 0.0792 0.4551 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1516(5) 0.0592(3) 0.6686(4) 0.0831(18) Uani 1 1 d . . . . .
H16A H 0.0497 0.0572 0.6257 0.125 Uiso 1 1 calc R U . . .
H16B H 0.1424 0.0620 0.7320 0.125 Uiso 1 1 calc R U . . .
H16C H 0.2089 0.0162 0.6615 0.125 Uiso 1 1 calc R U . . .
C17 C 0.1296(5) 0.2130(3) 0.7502(3) 0.0703(15) Uani 1 1 d . . . . .
H17A H 0.1664 0.2582 0.7809 0.106 Uiso 1 1 calc R U . . .
H17B H 0.1431 0.1748 0.7963 0.106 Uiso 1 1 calc R U . . .
H17C H 0.0211 0.2174 0.7180 0.106 Uiso 1 1 calc R U . . .
C18 C 0.2965(6) 0.3239(2) 0.6431(3) 0.0599(13) Uani 1 1 d . . . . .
H18A H 0.2236 0.3447 0.5895 0.090 Uiso 1 1 calc R U . . .
H18B H 0.3997 0.3403 0.6451 0.090 Uiso 1 1 calc R U . . .
H18C H 0.2703 0.3388 0.6995 0.090 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 N2 2.045(3) . ?
Rh1 B6 2.065(4) . ?
Rh1 C11 2.169(4) . ?
Rh1 C10 2.187(4) . ?
Rh1 C9 2.235(3) . ?
Rh1 C12 2.258(4) . ?
Rh1 C13 2.323(4) . ?
Rh1 Cl1 2.3971(12) . ?
N1 N2 1.261(4) . ?
N1 C1 1.441(4) . ?
N2 C3 1.446(4) . ?
F1 C6 1.370(4) . ?
C1 C2 1.621(5) . ?
C1 B5 1.671(5) . ?
C1 B4 1.691(5) . ?
C1 B3 1.717(5) . ?
C1 B6 1.759(5) . ?
C2 B7 1.667(6) . ?
C2 B8 1.683(6) . ?
C2 B3 1.722(5) . ?
C2 B6 1.774(5) . ?
C2 H2 0.970(18) . ?
B3 B4 1.754(6) . ?
B3 B9 1.761(6) . ?
B3 B8 1.781(6) . ?
B3 H3 1.1200 . ?
B4 B10 1.770(6) . ?
B4 B9 1.770(6) . ?
B4 B5 1.790(6) . ?
B4 H4 1.1200 . ?
B5 B11 1.766(6) . ?
B5 B10 1.783(6) . ?
B5 B6 1.801(6) . ?
B5 H5 1.1200 . ?
B6 B11 1.781(6) . ?
B6 B7 1.799(6) . ?
B7 B11 1.772(7) . ?
B7 B12 1.773(6) . ?
B7 B8 1.775(7) . ?
B7 H7 1.1200 . ?
B8 B12 1.767(7) . ?
B8 B9 1.774(6) . ?
B8 H8 1.1200 . ?
B9 B10 1.774(7) . ?
B9 B12 1.789(6) . ?
B9 H9 1.1200 . ?
B10 B12 1.767(7) . ?
B10 B11 1.784(6) . ?
B10 H10 1.1200 . ?
B11 B12 1.780(7) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 C4 1.375(5) . ?
C3 C8 1.378(5) . ?
C4 C5 1.383(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.364(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.362(6) . ?
C7 C8 1.379(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.412(5) . ?
C9 C13 1.426(5) . ?
C9 C14 1.510(5) . ?
C10 C11 1.415(5) . ?
C10 C15 1.499(5) . ?
C11 C12 1.448(5) . ?
C11 C16 1.499(5) . ?
C12 C13 1.403(5) . ?
C12 C17 1.500(5) . ?
C13 C18 1.499(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 . ?

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
N2 Rh1 B6 79.28(13) . . ?
N2 Rh1 C11 116.71(13) . . ?
B6 Rh1 C11 99.43(16) . . ?
N2 Rh1 C10 154.03(14) . . ?
B6 Rh1 C10 97.45(15) . . ?
C11 Rh1 C10 37.91(14) . . ?
N2 Rh1 C9 152.72(13) . . ?
B6 Rh1 C9 127.91(14) . . ?
C11 Rh1 C9 62.16(14) . . ?
C10 Rh1 C9 37.22(14) . . ?
N2 Rh1 C12 100.71(12) . . ?
B6 Rh1 C12 132.89(16) . . ?
C11 Rh1 C12 38.12(14) . . ?
C10 Rh1 C12 62.58(14) . . ?
C9 Rh1 C12 60.63(13) . . ?
N2 Rh1 C13 116.91(12) . . ?
B6 Rh1 C13 158.97(14) . . ?
C11 Rh1 C13 62.01(14) . . ?
C10 Rh1 C13 61.99(14) . . ?
C9 Rh1 C13 36.41(13) . . ?
C12 Rh1 C13 35.65(13) . . ?
N2 Rh1 Cl1 89.93(8) . . ?
B6 Rh1 Cl1 92.95(12) . . ?
C11 Rh1 Cl1 152.20(10) . . ?
C10 Rh1 Cl1 116.03(12) . . ?
C9 Rh1 Cl1 90.63(10) . . ?
C12 Rh1 Cl1 134.01(11) . . ?
C13 Rh1 Cl1 100.04(10) . . ?
N2 N1 C1 111.8(3) . . ?
N1 N2 C3 112.3(3) . . ?
N1 N2 Rh1 128.8(2) . . ?
C3 N2 Rh1 118.8(2) . . ?
N1 C1 C2 117.2(3) . . ?
N1 C1 B5 119.8(3) . . ?
C2 C1 B5 112.2(3) . . ?
N1 C1 B4 121.3(3) . . ?
C2 C1 B4 111.3(3) . . ?
B5 C1 B4 64.4(2) . . ?
N1 C1 B3 116.3(3) . . ?
C2 C1 B3 62.0(2) . . ?
B5 C1 B3 116.1(3) . . ?
B4 C1 B3 62.0(2) . . ?
N1 C1 B6 112.5(3) . . ?
C2 C1 B6 63.2(2) . . ?
B5 C1 B6 63.3(2) . . ?
B4 C1 B6 117.8(3) . . ?
B3 C1 B6 118.1(3) . . ?
C1 C2 B7 111.2(3) . . ?
C1 C2 B8 111.7(3) . . ?
B7 C2 B8 64.0(3) . . ?
C1 C2 B3 61.7(2) . . ?
B7 C2 B3 116.2(3) . . ?
B8 C2 B3 63.1(2) . . ?
C1 C2 B6 62.2(2) . . ?
B7 C2 B6 62.9(2) . . ?
B8 C2 B6 117.2(3) . . ?
B3 C2 B6 117.1(3) . . ?
C1 C2 H2 118(2) . . ?
B7 C2 H2 118(2) . . ?
B8 C2 H2 122(2) . . ?
B3 C2 H2 119(2) . . ?
B6 C2 H2 111(2) . . ?
C1 B3 C2 56.3(2) . . ?
C1 B3 B4 58.3(2) . . ?
C2 B3 B4 103.8(3) . . ?
C1 B3 B9 103.9(3) . . ?
C2 B3 B9 103.6(3) . . ?
B4 B3 B9 60.5(3) . . ?
C1 B3 B8 102.8(3) . . ?
C2 B3 B8 57.4(2) . . ?
B4 B3 B8 107.9(3) . . ?
B9 B3 B8 60.1(3) . . ?
C1 B3 H3 125.6 . . ?
C2 B3 H3 125.6 . . ?
B4 B3 H3 122.0 . . ?
B9 B3 H3 123.0 . . ?
B8 B3 H3 122.8 . . ?
C1 B4 B3 59.8(2) . . ?
C1 B4 B10 103.3(3) . . ?
B3 B4 B10 108.1(3) . . ?
C1 B4 B9 104.6(3) . . ?
B3 B4 B9 59.9(3) . . ?
B10 B4 B9 60.2(3) . . ?
C1 B4 B5 57.3(2) . . ?
B3 B4 B5 108.4(3) . . ?
B10 B4 B5 60.1(2) . . ?
B9 B4 B5 108.4(3) . . ?
C1 B4 H4 125.5 . . ?
B3 B4 H4 120.8 . . ?
B10 B4 H4 122.8 . . ?
B9 B4 H4 122.1 . . ?
B5 B4 H4 121.5 . . ?
C1 B5 B11 104.2(3) . . ?
C1 B5 B10 103.5(3) . . ?
B11 B5 B10 60.3(2) . . ?
C1 B5 B4 58.4(2) . . ?
B11 B5 B4 108.0(3) . . ?
B10 B5 B4 59.4(2) . . ?
C1 B5 B6 60.7(2) . . ?
B11 B5 B6 59.9(2) . . ?
B10 B5 B6 109.5(3) . . ?
B4 B5 B6 110.7(3) . . ?
C1 B5 H5 125.2 . . ?
B11 B5 H5 122.8 . . ?
B10 B5 H5 122.7 . . ?
B4 B5 H5 121.0 . . ?
B6 B5 H5 119.3 . . ?
C1 B6 C2 54.64(19) . . ?
C1 B6 B11 100.1(3) . . ?
C2 B6 B11 100.1(3) . . ?
C1 B6 B7 99.4(3) . . ?
C2 B6 B7 55.6(2) . . ?
B11 B6 B7 59.3(2) . . ?
C1 B6 B5 56.0(2) . . ?
C2 B6 B5 99.7(3) . . ?
B11 B6 B5 59.1(2) . . ?
B7 B6 B5 104.9(3) . . ?
C1 B6 Rh1 107.5(2) . . ?
C2 B6 Rh1 114.5(2) . . ?
B11 B6 Rh1 144.1(3) . . ?
B7 B6 Rh1 134.6(3) . . ?
B5 B6 Rh1 120.4(2) . . ?
C2 B7 B11 104.8(3) . . ?
C2 B7 B12 104.2(3) . . ?
B11 B7 B12 60.3(3) . . ?
C2 B7 B8 58.4(2) . . ?
B11 B7 B8 108.2(3) . . ?
B12 B7 B8 59.8(3) . . ?
C2 B7 B6 61.4(2) . . ?
B11 B7 B6 59.8(2) . . ?
B12 B7 B6 109.8(3) . . ?
B8 B7 B6 111.4(3) . . ?
C2 B7 H7 124.6 . . ?
B11 B7 H7 122.8 . . ?
B12 B7 H7 122.4 . . ?
B8 B7 H7 120.7 . . ?
B6 B7 H7 118.9 . . ?
C2 B8 B12 103.8(3) . . ?
C2 B8 B9 104.7(3) . . ?
B12 B8 B9 60.7(3) . . ?
C2 B8 B7 57.6(2) . . ?
B12 B8 B7 60.1(3) . . ?
B9 B8 B7 108.6(4) . . ?
C2 B8 B3 59.5(2) . . ?
B12 B8 B3 108.0(3) . . ?
B9 B8 B3 59.4(2) . . ?
B7 B8 B3 108.0(3) . . ?
C2 B8 H8 125.3 . . ?
B12 B8 H8 122.4 . . ?
B9 B8 H8 122.1 . . ?
B7 B8 H8 121.6 . . ?
B3 B8 H8 121.3 . . ?
B3 B9 B4 59.6(2) . . ?
B3 B9 B8 60.5(3) . . ?
B4 B9 B8 107.6(3) . . ?
B3 B9 B10 107.7(3) . . ?
B4 B9 B10 59.9(3) . . ?
B8 B9 B10 107.1(3) . . ?
B3 B9 B12 107.9(3) . . ?
B4 B9 B12 107.3(3) . . ?
B8 B9 B12 59.5(3) . . ?
B10 B9 B12 59.4(3) . . ?
B3 B9 H9 121.6 . . ?
B4 B9 H9 122.1 . . ?
B8 B9 H9 122.0 . . ?
B10 B9 H9 122.2 . . ?
B12 B9 H9 122.2 . . ?
B12 B10 B4 108.3(4) . . ?
B12 B10 B9 60.7(3) . . ?
B4 B10 B9 59.9(3) . . ?
B12 B10 B5 107.8(3) . . ?
B4 B10 B5 60.5(2) . . ?
B9 B10 B5 108.6(3) . . ?
B12 B10 B11 60.2(3) . . ?
B4 B10 B11 108.1(3) . . ?
B9 B10 B11 108.9(3) . . ?
B5 B10 B11 59.4(2) . . ?
B12 B10 H10 121.5 . . ?
B4 B10 H10 121.6 . . ?
B9 B10 H10 121.0 . . ?
B5 B10 H10 121.8 . . ?
B11 B10 H10 121.6 . . ?
B5 B11 B7 107.5(3) . . ?
B5 B11 B12 107.9(3) . . ?
B7 B11 B12 59.9(3) . . ?
B5 B11 B6 61.0(2) . . ?
B7 B11 B6 60.8(2) . . ?
B12 B11 B6 110.3(3) . . ?
B5 B11 B10 60.3(2) . . ?
B7 B11 B10 107.1(3) . . ?
B12 B11 B10 59.4(3) . . ?
B6 B11 B10 110.4(3) . . ?
B5 B11 H11 121.8 . . ?
B7 B11 H11 122.4 . . ?
B12 B11 H11 121.4 . . ?
B6 B11 H11 119.4 . . ?
B10 B11 H11 121.6 . . ?
B10 B12 B8 107.7(3) . . ?
B10 B12 B7 107.8(3) . . ?
B8 B12 B7 60.2(3) . . ?
B10 B12 B11 60.4(3) . . ?
B8 B12 B11 108.2(3) . . ?
B7 B12 B11 59.8(3) . . ?
B10 B12 B9 59.8(3) . . ?
B8 B12 B9 59.8(3) . . ?
B7 B12 B9 108.0(3) . . ?
B11 B12 B9 108.4(3) . . ?
B10 B12 H12 121.8 . . ?
B8 B12 H12 121.8 . . ?
B7 B12 H12 121.8 . . ?
B11 B12 H12 121.4 . . ?
B9 B12 H12 121.7 . . ?
C4 C3 C8 121.7(3) . . ?
C4 C3 N2 117.9(3) . . ?
C8 C3 N2 120.4(3) . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 H5A 121.0 . . ?
C4 C5 H5A 121.0 . . ?
C7 C6 C5 123.9(4) . . ?
C7 C6 F1 118.3(4) . . ?
C5 C6 F1 117.8(4) . . ?
C6 C7 C8 118.0(4) . . ?
C6 C7 H7A 121.0 . . ?
C8 C7 H7A 121.0 . . ?
C3 C8 C7 119.2(4) . . ?
C3 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C10 C9 C13 110.0(3) . . ?
C10 C9 C14 125.5(4) . . ?
C13 C9 C14 124.3(4) . . ?
C10 C9 Rh1 69.6(2) . . ?
C13 C9 Rh1 75.15(19) . . ?
C14 C9 Rh1 125.7(3) . . ?
C9 C10 C11 107.1(3) . . ?
C9 C10 C15 125.2(4) . . ?
C11 C10 C15 127.3(4) . . ?
C9 C10 Rh1 73.2(2) . . ?
C11 C10 Rh1 70.4(2) . . ?
C15 C10 Rh1 127.6(3) . . ?
C10 C11 C12 107.5(3) . . ?
C10 C11 C16 126.6(4) . . ?
C12 C11 C16 124.8(4) . . ?
C10 C11 Rh1 71.7(2) . . ?
C12 C11 Rh1 74.3(2) . . ?
C16 C11 Rh1 128.8(3) . . ?
C13 C12 C11 108.7(3) . . ?
C13 C12 C17 126.8(4) . . ?
C11 C12 C17 124.4(4) . . ?
C13 C12 Rh1 74.7(2) . . ?
C11 C12 Rh1 67.6(2) . . ?
C17 C12 Rh1 126.7(3) . . ?
C12 C13 C9 106.5(3) . . ?
C12 C13 C18 128.7(4) . . ?
C9 C13 C18 124.7(3) . . ?
C12 C13 Rh1 69.7(2) . . ?
C9 C13 Rh1 68.4(2) . . ?
C18 C13 Rh1 129.3(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?

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
C1 N1 N2 C3 176.9(3) . . . . ?
C1 N1 N2 Rh1 -0.5(4) . . . . ?
N2 N1 C1 C2 69.2(4) . . . . ?
N2 N1 C1 B5 -72.3(4) . . . . ?
N2 N1 C1 B4 -148.6(3) . . . . ?
N2 N1 C1 B3 139.6(3) . . . . ?
N2 N1 C1 B6 -1.2(4) . . . . ?
N1 C1 C2 B7 -143.8(3) . . . . ?
B5 C1 C2 B7 0.5(4) . . . . ?
B4 C1 C2 B7 70.5(4) . . . . ?
B3 C1 C2 B7 109.3(3) . . . . ?
B6 C1 C2 B7 -40.9(3) . . . . ?
N1 C1 C2 B8 146.8(3) . . . . ?
B5 C1 C2 B8 -68.9(4) . . . . ?
B4 C1 C2 B8 1.1(4) . . . . ?
B3 C1 C2 B8 39.9(3) . . . . ?
B6 C1 C2 B8 -110.3(3) . . . . ?
N1 C1 C2 B3 106.9(3) . . . . ?
B5 C1 C2 B3 -108.8(3) . . . . ?
B4 C1 C2 B3 -38.8(3) . . . . ?
B6 C1 C2 B3 -150.2(3) . . . . ?
N1 C1 C2 B6 -102.9(3) . . . . ?
B5 C1 C2 B6 41.4(3) . . . . ?
B4 C1 C2 B6 111.4(3) . . . . ?
B3 C1 C2 B6 150.2(3) . . . . ?
N1 C1 B3 C2 -108.3(3) . . . . ?
B5 C1 B3 C2 102.4(3) . . . . ?
B4 C1 B3 C2 138.6(3) . . . . ?
B6 C1 B3 C2 30.2(3) . . . . ?
N1 C1 B3 B4 113.1(3) . . . . ?
C2 C1 B3 B4 -138.6(3) . . . . ?
B5 C1 B3 B4 -36.2(3) . . . . ?
B6 C1 B3 B4 -108.4(3) . . . . ?
N1 C1 B3 B9 154.5(3) . . . . ?
C2 C1 B3 B9 -97.2(3) . . . . ?
B5 C1 B3 B9 5.2(4) . . . . ?
B4 C1 B3 B9 41.4(3) . . . . ?
B6 C1 B3 B9 -67.0(4) . . . . ?
N1 C1 B3 B8 -143.6(3) . . . . ?
C2 C1 B3 B8 -35.3(3) . . . . ?
B5 C1 B3 B8 67.2(4) . . . . ?
B4 C1 B3 B8 103.3(3) . . . . ?
B6 C1 B3 B8 -5.0(4) . . . . ?
B7 C2 B3 C1 -101.1(3) . . . . ?
B8 C2 B3 C1 -138.1(3) . . . . ?
B6 C2 B3 C1 -29.6(3) . . . . ?
C1 C2 B3 B4 35.4(3) . . . . ?
B7 C2 B3 B4 -65.7(4) . . . . ?
B8 C2 B3 B4 -102.7(3) . . . . ?
B6 C2 B3 B4 5.8(4) . . . . ?
C1 C2 B3 B9 97.8(3) . . . . ?
B7 C2 B3 B9 -3.2(4) . . . . ?
B8 C2 B3 B9 -40.2(3) . . . . ?
B6 C2 B3 B9 68.2(4) . . . . ?
C1 C2 B3 B8 138.1(3) . . . . ?
B7 C2 B3 B8 37.0(3) . . . . ?
B6 C2 B3 B8 108.5(4) . . . . ?
N1 C1 B4 B3 -105.3(4) . . . . ?
C2 C1 B4 B3 38.8(3) . . . . ?
B5 C1 B4 B3 144.0(3) . . . . ?
B6 C1 B4 B3 108.9(3) . . . . ?
N1 C1 B4 B10 151.2(3) . . . . ?
C2 C1 B4 B10 -64.6(4) . . . . ?
B5 C1 B4 B10 40.6(3) . . . . ?
B3 C1 B4 B10 -103.4(3) . . . . ?
B6 C1 B4 B10 5.4(4) . . . . ?
N1 C1 B4 B9 -146.6(3) . . . . ?
C2 C1 B4 B9 -2.4(4) . . . . ?
B5 C1 B4 B9 102.7(3) . . . . ?
B3 C1 B4 B9 -41.3(3) . . . . ?
B6 C1 B4 B9 67.6(4) . . . . ?
N1 C1 B4 B5 110.7(4) . . . . ?
C2 C1 B4 B5 -105.2(3) . . . . ?
B3 C1 B4 B5 -144.0(3) . . . . ?
B6 C1 B4 B5 -35.1(3) . . . . ?
C2 B3 B4 C1 -34.5(2) . . . . ?
B9 B3 B4 C1 -132.5(3) . . . . ?
B8 B3 B4 C1 -94.3(3) . . . . ?
C1 B3 B4 B10 95.1(3) . . . . ?
C2 B3 B4 B10 60.6(4) . . . . ?
B9 B3 B4 B10 -37.4(3) . . . . ?
B8 B3 B4 B10 0.8(4) . . . . ?
C1 B3 B4 B9 132.5(3) . . . . ?
C2 B3 B4 B9 98.0(3) . . . . ?
B8 B3 B4 B9 38.2(3) . . . . ?
C1 B3 B4 B5 31.4(3) . . . . ?
C2 B3 B4 B5 -3.1(4) . . . . ?
B9 B3 B4 B5 -101.1(3) . . . . ?
B8 B3 B4 B5 -62.8(4) . . . . ?
N1 C1 B5 B11 144.6(3) . . . . ?
C2 C1 B5 B11 1.3(4) . . . . ?
B4 C1 B5 B11 -102.6(3) . . . . ?
B3 C1 B5 B11 -67.3(4) . . . . ?
B6 C1 B5 B11 42.7(3) . . . . ?
N1 C1 B5 B10 -153.1(3) . . . . ?
C2 C1 B5 B10 63.7(3) . . . . ?
B4 C1 B5 B10 -40.2(3) . . . . ?
B3 C1 B5 B10 -5.0(4) . . . . ?
B6 C1 B5 B10 105.0(3) . . . . ?
N1 C1 B5 B4 -112.8(3) . . . . ?
C2 C1 B5 B4 103.9(3) . . . . ?
B3 C1 B5 B4 35.3(3) . . . . ?
B6 C1 B5 B4 145.3(3) . . . . ?
N1 C1 B5 B6 101.9(3) . . . . ?
C2 C1 B5 B6 -41.3(3) . . . . ?
B4 C1 B5 B6 -145.3(3) . . . . ?
B3 C1 B5 B6 -110.0(3) . . . . ?
B3 B4 B5 C1 -32.4(3) . . . . ?
B10 B4 B5 C1 -133.1(3) . . . . ?
B9 B4 B5 C1 -95.9(3) . . . . ?
C1 B4 B5 B11 96.0(3) . . . . ?
B3 B4 B5 B11 63.6(4) . . . . ?
B10 B4 B5 B11 -37.2(3) . . . . ?
B9 B4 B5 B11 0.1(4) . . . . ?
C1 B4 B5 B10 133.1(3) . . . . ?
B3 B4 B5 B10 100.8(3) . . . . ?
B9 B4 B5 B10 37.2(3) . . . . ?
C1 B4 B5 B6 32.1(3) . . . . ?
B3 B4 B5 B6 -0.2(4) . . . . ?
B10 B4 B5 B6 -101.0(3) . . . . ?
B9 B4 B5 B6 -63.8(4) . . . . ?
N1 C1 B6 C2 110.1(3) . . . . ?
B5 C1 B6 C2 -136.7(3) . . . . ?
B4 C1 B6 C2 -101.2(3) . . . . ?
B3 C1 B6 C2 -29.9(3) . . . . ?
N1 C1 B6 B11 -154.6(3) . . . . ?
C2 C1 B6 B11 95.3(3) . . . . ?
B5 C1 B6 B11 -41.4(3) . . . . ?
B4 C1 B6 B11 -5.9(4) . . . . ?
B3 C1 B6 B11 65.4(4) . . . . ?
N1 C1 B6 B7 145.1(3) . . . . ?
C2 C1 B6 B7 35.0(3) . . . . ?
B5 C1 B6 B7 -101.7(3) . . . . ?
B4 C1 B6 B7 -66.2(4) . . . . ?
B3 C1 B6 B7 5.1(4) . . . . ?
N1 C1 B6 B5 -113.1(3) . . . . ?
C2 C1 B6 B5 136.7(3) . . . . ?
B4 C1 B6 B5 35.5(3) . . . . ?
B3 C1 B6 B5 106.8(3) . . . . ?
N1 C1 B6 Rh1 2.2(3) . . . . ?
C2 C1 B6 Rh1 -108.0(3) . . . . ?
B5 C1 B6 Rh1 115.3(3) . . . . ?
B4 C1 B6 Rh1 150.8(3) . . . . ?
B3 C1 B6 Rh1 -137.9(3) . . . . ?
B7 C2 B6 C1 136.7(3) . . . . ?
B8 C2 B6 C1 101.5(3) . . . . ?
B3 C2 B6 C1 29.5(3) . . . . ?
C1 C2 B6 B11 -95.3(3) . . . . ?
B7 C2 B6 B11 41.4(3) . . . . ?
B8 C2 B6 B11 6.2(4) . . . . ?
B3 C2 B6 B11 -65.8(3) . . . . ?
C1 C2 B6 B7 -136.7(3) . . . . ?
B8 C2 B6 B7 -35.2(3) . . . . ?
B3 C2 B6 B7 -107.2(3) . . . . ?
C1 C2 B6 B5 -35.2(2) . . . . ?
B7 C2 B6 B5 101.5(3) . . . . ?
B8 C2 B6 B5 66.2(3) . . . . ?
B3 C2 B6 B5 -5.7(4) . . . . ?
C1 C2 B6 Rh1 94.7(2) . . . . ?
B7 C2 B6 Rh1 -128.6(3) . . . . ?
B8 C2 B6 Rh1 -163.8(2) . . . . ?
B3 C2 B6 Rh1 124.2(3) . . . . ?
B11 B5 B6 C1 -130.6(3) . . . . ?
B10 B5 B6 C1 -94.9(3) . . . . ?
B4 B5 B6 C1 -31.2(3) . . . . ?
C1 B5 B6 C2 34.6(2) . . . . ?
B11 B5 B6 C2 -96.0(3) . . . . ?
B10 B5 B6 C2 -60.3(3) . . . . ?
B4 B5 B6 C2 3.3(3) . . . . ?
C1 B5 B6 B11 130.6(3) . . . . ?
B10 B5 B6 B11 35.7(3) . . . . ?
B4 B5 B6 B11 99.4(3) . . . . ?
C1 B5 B6 B7 91.4(3) . . . . ?
B11 B5 B6 B7 -39.2(3) . . . . ?
B10 B5 B6 B7 -3.5(4) . . . . ?
B4 B5 B6 B7 60.1(4) . . . . ?
C1 B5 B6 Rh1 -91.4(3) . . . . ?
B11 B5 B6 Rh1 138.0(3) . . . . ?
B10 B5 B6 Rh1 173.7(3) . . . . ?
B4 B5 B6 Rh1 -122.7(3) . . . . ?
C1 C2 B7 B11 -2.1(4) . . . . ?
B8 C2 B7 B11 102.6(3) . . . . ?
B3 C2 B7 B11 65.9(4) . . . . ?
B6 C2 B7 B11 -42.6(3) . . . . ?
C1 C2 B7 B12 -64.5(4) . . . . ?
B8 C2 B7 B12 40.1(3) . . . . ?
B3 C2 B7 B12 3.4(4) . . . . ?
B6 C2 B7 B12 -105.1(3) . . . . ?
C1 C2 B7 B8 -104.6(3) . . . . ?
B3 C2 B7 B8 -36.7(3) . . . . ?
B6 C2 B7 B8 -145.2(3) . . . . ?
C1 C2 B7 B6 40.6(3) . . . . ?
B8 C2 B7 B6 145.2(3) . . . . ?
B3 C2 B7 B6 108.5(3) . . . . ?
C1 B6 B7 C2 -34.5(2) . . . . ?
B11 B6 B7 C2 -130.8(3) . . . . ?
B5 B6 B7 C2 -91.7(3) . . . . ?
Rh1 B6 B7 C2 91.7(4) . . . . ?
C1 B6 B7 B11 96.2(3) . . . . ?
C2 B6 B7 B11 130.8(3) . . . . ?
B5 B6 B7 B11 39.1(3) . . . . ?
Rh1 B6 B7 B11 -137.5(4) . . . . ?
C1 B6 B7 B12 61.3(4) . . . . ?
C2 B6 B7 B12 95.8(4) . . . . ?
B11 B6 B7 B12 -35.0(3) . . . . ?
B5 B6 B7 B12 4.1(4) . . . . ?
Rh1 B6 B7 B12 -172.5(3) . . . . ?
C1 B6 B7 B8 -3.0(4) . . . . ?
C2 B6 B7 B8 31.5(3) . . . . ?
B11 B6 B7 B8 -99.3(4) . . . . ?
B5 B6 B7 B8 -60.2(4) . . . . ?
Rh1 B6 B7 B8 123.2(4) . . . . ?
C1 C2 B8 B12 63.7(4) . . . . ?
B7 C2 B8 B12 -40.1(3) . . . . ?
B3 C2 B8 B12 103.0(3) . . . . ?
B6 C2 B8 B12 -5.2(4) . . . . ?
C1 C2 B8 B9 0.8(4) . . . . ?
B7 C2 B8 B9 -103.0(4) . . . . ?
B3 C2 B8 B9 40.1(3) . . . . ?
B6 C2 B8 B9 -68.1(4) . . . . ?
C1 C2 B8 B7 103.8(3) . . . . ?
B3 C2 B8 B7 143.1(3) . . . . ?
B6 C2 B8 B7 34.9(3) . . . . ?
C1 C2 B8 B3 -39.3(3) . . . . ?
B7 C2 B8 B3 -143.1(3) . . . . ?
B6 C2 B8 B3 -108.2(3) . . . . ?
B11 B7 B8 C2 -96.5(3) . . . . ?
B12 B7 B8 C2 -133.8(3) . . . . ?
B6 B7 B8 C2 -32.6(3) . . . . ?
C2 B7 B8 B12 133.8(3) . . . . ?
B11 B7 B8 B12 37.2(3) . . . . ?
B6 B7 B8 B12 101.2(3) . . . . ?
C2 B7 B8 B9 95.9(3) . . . . ?
B11 B7 B8 B9 -0.6(4) . . . . ?
B12 B7 B8 B9 -37.9(3) . . . . ?
B6 B7 B8 B9 63.3(4) . . . . ?
C2 B7 B8 B3 33.0(3) . . . . ?
B11 B7 B8 B3 -63.5(4) . . . . ?
B12 B7 B8 B3 -100.8(4) . . . . ?
B6 B7 B8 B3 0.4(4) . . . . ?
C1 B3 B8 C2 34.7(3) . . . . ?
B4 B3 B8 C2 95.2(3) . . . . ?
B9 B3 B8 C2 133.6(4) . . . . ?
C1 B3 B8 B12 -61.0(4) . . . . ?
C2 B3 B8 B12 -95.7(3) . . . . ?
B4 B3 B8 B12 -0.5(4) . . . . ?
B9 B3 B8 B12 37.8(3) . . . . ?
C1 B3 B8 B9 -98.8(3) . . . . ?
C2 B3 B8 B9 -133.6(4) . . . . ?
B4 B3 B8 B9 -38.4(3) . . . . ?
C1 B3 B8 B7 2.5(4) . . . . ?
C2 B3 B8 B7 -32.2(3) . . . . ?
B4 B3 B8 B7 63.0(4) . . . . ?
B9 B3 B8 B7 101.4(4) . . . . ?
C1 B3 B9 B4 -40.3(3) . . . . ?
C2 B3 B9 B4 -98.3(3) . . . . ?
B8 B3 B9 B4 -137.2(3) . . . . ?
C1 B3 B9 B8 97.0(3) . . . . ?
C2 B3 B9 B8 38.9(3) . . . . ?
B4 B3 B9 B8 137.2(3) . . . . ?
C1 B3 B9 B10 -3.1(4) . . . . ?
C2 B3 B9 B10 -61.1(4) . . . . ?
B4 B3 B9 B10 37.2(3) . . . . ?
B8 B3 B9 B10 -100.0(3) . . . . ?
C1 B3 B9 B12 59.7(4) . . . . ?
C2 B3 B9 B12 1.6(4) . . . . ?
B4 B3 B9 B12 99.9(4) . . . . ?
B8 B3 B9 B12 -37.3(3) . . . . ?
C1 B4 B9 B3 41.2(3) . . . . ?
B10 B4 B9 B3 138.3(3) . . . . ?
B5 B4 B9 B3 101.1(3) . . . . ?
C1 B4 B9 B8 2.9(4) . . . . ?
B3 B4 B9 B8 -38.3(3) . . . . ?
B10 B4 B9 B8 99.9(4) . . . . ?
B5 B4 B9 B8 62.8(4) . . . . ?
C1 B4 B9 B10 -97.1(3) . . . . ?
B3 B4 B9 B10 -138.3(3) . . . . ?
B5 B4 B9 B10 -37.2(3) . . . . ?
C1 B4 B9 B12 -59.8(4) . . . . ?
B3 B4 B9 B12 -101.0(3) . . . . ?
B10 B4 B9 B12 37.3(3) . . . . ?
B5 B4 B9 B12 0.1(4) . . . . ?
C2 B8 B9 B3 -40.2(3) . . . . ?
B12 B8 B9 B3 -138.0(3) . . . . ?
B7 B8 B9 B3 -100.4(3) . . . . ?
C2 B8 B9 B4 -2.3(4) . . . . ?
B12 B8 B9 B4 -100.1(4) . . . . ?
B7 B8 B9 B4 -62.5(4) . . . . ?
B3 B8 B9 B4 37.9(3) . . . . ?
C2 B8 B9 B10 60.8(4) . . . . ?
B12 B8 B9 B10 -37.0(3) . . . . ?
B7 B8 B9 B10 0.6(4) . . . . ?
B3 B8 B9 B10 101.0(3) . . . . ?
C2 B8 B9 B12 97.8(3) . . . . ?
B7 B8 B9 B12 37.6(3) . . . . ?
B3 B8 B9 B12 138.0(3) . . . . ?
C1 B4 B10 B12 61.3(4) . . . . ?
B3 B4 B10 B12 -0.8(4) . . . . ?
B9 B4 B10 B12 -38.1(3) . . . . ?
B5 B4 B10 B12 100.5(3) . . . . ?
C1 B4 B10 B9 99.5(3) . . . . ?
B3 B4 B10 B9 37.3(3) . . . . ?
B5 B4 B10 B9 138.6(3) . . . . ?
C1 B4 B10 B5 -39.1(3) . . . . ?
B3 B4 B10 B5 -101.3(3) . . . . ?
B9 B4 B10 B5 -138.6(3) . . . . ?
C1 B4 B10 B11 -2.4(4) . . . . ?
B3 B4 B10 B11 -64.5(4) . . . . ?
B9 B4 B10 B11 -101.8(4) . . . . ?
B5 B4 B10 B11 36.8(3) . . . . ?
B3 B9 B10 B12 100.8(3) . . . . ?
B4 B9 B10 B12 137.8(3) . . . . ?
B8 B9 B10 B12 37.0(3) . . . . ?
B3 B9 B10 B4 -37.0(3) . . . . ?
B8 B9 B10 B4 -100.8(3) . . . . ?
B12 B9 B10 B4 -137.8(3) . . . . ?
B3 B9 B10 B5 0.4(4) . . . . ?
B4 B9 B10 B5 37.4(3) . . . . ?
B8 B9 B10 B5 -63.4(4) . . . . ?
B12 B9 B10 B5 -100.4(3) . . . . ?
B3 B9 B10 B11 63.4(4) . . . . ?
B4 B9 B10 B11 100.4(3) . . . . ?
B8 B9 B10 B11 -0.3(4) . . . . ?
B12 B9 B10 B11 -37.4(3) . . . . ?
C1 B5 B10 B12 -61.7(4) . . . . ?
B11 B5 B10 B12 37.2(3) . . . . ?
B4 B5 B10 B12 -101.4(4) . . . . ?
B6 B5 B10 B12 1.7(4) . . . . ?
C1 B5 B10 B4 39.7(3) . . . . ?
B11 B5 B10 B4 138.6(3) . . . . ?
B6 B5 B10 B4 103.1(3) . . . . ?
C1 B5 B10 B9 2.6(4) . . . . ?
B11 B5 B10 B9 101.5(4) . . . . ?
B4 B5 B10 B9 -37.1(3) . . . . ?
B6 B5 B10 B9 65.9(4) . . . . ?
C1 B5 B10 B11 -98.9(3) . . . . ?
B4 B5 B10 B11 -138.6(3) . . . . ?
B6 B5 B10 B11 -35.5(3) . . . . ?
C1 B5 B11 B7 -2.5(4) . . . . ?
B10 B5 B11 B7 -100.1(4) . . . . ?
B4 B5 B11 B7 -63.4(4) . . . . ?
B6 B5 B11 B7 40.6(3) . . . . ?
C1 B5 B11 B12 60.7(4) . . . . ?
B10 B5 B11 B12 -36.9(3) . . . . ?
B4 B5 B11 B12 -0.2(4) . . . . ?
B6 B5 B11 B12 103.8(3) . . . . ?
C1 B5 B11 B6 -43.1(3) . . . . ?
B10 B5 B11 B6 -140.7(3) . . . . ?
B4 B5 B11 B6 -104.0(3) . . . . ?
C1 B5 B11 B10 97.6(3) . . . . ?
B4 B5 B11 B10 36.7(3) . . . . ?
B6 B5 B11 B10 140.7(3) . . . . ?
C2 B7 B11 B5 2.8(4) . . . . ?
B12 B7 B11 B5 100.9(3) . . . . ?
B8 B7 B11 B5 63.9(4) . . . . ?
B6 B7 B11 B5 -40.7(3) . . . . ?
C2 B7 B11 B12 -98.1(3) . . . . ?
B8 B7 B11 B12 -37.0(3) . . . . ?
B6 B7 B11 B12 -141.6(3) . . . . ?
C2 B7 B11 B6 43.5(3) . . . . ?
B12 B7 B11 B6 141.6(3) . . . . ?
B8 B7 B11 B6 104.6(3) . . . . ?
C2 B7 B11 B10 -60.7(4) . . . . ?
B12 B7 B11 B10 37.4(3) . . . . ?
B8 B7 B11 B10 0.4(4) . . . . ?
B6 B7 B11 B10 -104.2(3) . . . . ?
C1 B6 B11 B5 39.7(3) . . . . ?
C2 B6 B11 B5 95.3(3) . . . . ?
B7 B6 B11 B5 134.7(3) . . . . ?
Rh1 B6 B11 B5 -100.3(4) . . . . ?
C1 B6 B11 B7 -95.0(3) . . . . ?
C2 B6 B11 B7 -39.4(3) . . . . ?
B5 B6 B11 B7 -134.7(3) . . . . ?
Rh1 B6 B11 B7 125.0(4) . . . . ?
C1 B6 B11 B12 -60.0(3) . . . . ?
C2 B6 B11 B12 -4.5(3) . . . . ?
B7 B6 B11 B12 35.0(3) . . . . ?
B5 B6 B11 B12 -99.8(3) . . . . ?
Rh1 B6 B11 B12 159.9(3) . . . . ?
C1 B6 B11 B10 3.8(4) . . . . ?
C2 B6 B11 B10 59.4(4) . . . . ?
B7 B6 B11 B10 98.8(4) . . . . ?
B5 B6 B11 B10 -35.9(3) . . . . ?
Rh1 B6 B11 B10 -136.2(4) . . . . ?
B12 B10 B11 B5 -138.4(4) . . . . ?
B4 B10 B11 B5 -37.3(3) . . . . ?
B9 B10 B11 B5 -100.8(3) . . . . ?
B12 B10 B11 B7 -37.6(3) . . . . ?
B4 B10 B11 B7 63.5(4) . . . . ?
B9 B10 B11 B7 -0.1(4) . . . . ?
B5 B10 B11 B7 100.8(3) . . . . ?
B4 B10 B11 B12 101.2(4) . . . . ?
B9 B10 B11 B12 37.6(3) . . . . ?
B5 B10 B11 B12 138.4(4) . . . . ?
B12 B10 B11 B6 -102.2(4) . . . . ?
B4 B10 B11 B6 -1.0(4) . . . . ?
B9 B10 B11 B6 -64.6(4) . . . . ?
B5 B10 B11 B6 36.2(3) . . . . ?
B4 B10 B12 B8 0.5(4) . . . . ?
B9 B10 B12 B8 -37.3(3) . . . . ?
B5 B10 B12 B8 64.5(4) . . . . ?
B11 B10 B12 B8 101.3(3) . . . . ?
B4 B10 B12 B7 -63.1(4) . . . . ?
B9 B10 B12 B7 -100.8(4) . . . . ?
B5 B10 B12 B7 0.9(5) . . . . ?
B11 B10 B12 B7 37.8(3) . . . . ?
B4 B10 B12 B11 -100.8(3) . . . . ?
B9 B10 B12 B11 -138.6(3) . . . . ?
B5 B10 B12 B11 -36.8(3) . . . . ?
B4 B10 B12 B9 37.8(3) . . . . ?
B5 B10 B12 B9 101.8(3) . . . . ?
B11 B10 B12 B9 138.6(3) . . . . ?
C2 B8 B12 B10 -62.0(4) . . . . ?
B9 B8 B12 B10 37.3(3) . . . . ?
B7 B8 B12 B10 -100.8(3) . . . . ?
B3 B8 B12 B10 0.1(4) . . . . ?
C2 B8 B12 B7 38.9(3) . . . . ?
B9 B8 B12 B7 138.2(3) . . . . ?
B3 B8 B12 B7 100.9(3) . . . . ?
C2 B8 B12 B11 1.9(4) . . . . ?
B9 B8 B12 B11 101.1(3) . . . . ?
B7 B8 B12 B11 -37.0(3) . . . . ?
B3 B8 B12 B11 63.9(4) . . . . ?
C2 B8 B12 B9 -99.3(3) . . . . ?
B7 B8 B12 B9 -138.2(3) . . . . ?
B3 B8 B12 B9 -37.3(3) . . . . ?
C2 B7 B12 B10 61.1(4) . . . . ?
B11 B7 B12 B10 -38.0(3) . . . . ?
B8 B7 B12 B10 100.5(4) . . . . ?
B6 B7 B12 B10 -3.2(5) . . . . ?
C2 B7 B12 B8 -39.4(3) . . . . ?
B11 B7 B12 B8 -138.6(3) . . . . ?
B6 B7 B12 B8 -103.8(3) . . . . ?
C2 B7 B12 B11 99.2(3) . . . . ?
B8 B7 B12 B11 138.6(3) . . . . ?
B6 B7 B12 B11 34.8(3) . . . . ?
C2 B7 B12 B9 -2.1(4) . . . . ?
B11 B7 B12 B9 -101.3(4) . . . . ?
B8 B7 B12 B9 37.3(3) . . . . ?
B6 B7 B12 B9 -66.4(4) . . . . ?
B5 B11 B12 B10 37.3(3) . . . . ?
B7 B11 B12 B10 137.6(3) . . . . ?
B6 B11 B12 B10 102.3(3) . . . . ?
B5 B11 B12 B8 -63.1(4) . . . . ?
B7 B11 B12 B8 37.2(3) . . . . ?
B6 B11 B12 B8 1.8(4) . . . . ?
B10 B11 B12 B8 -100.4(3) . . . . ?
B5 B11 B12 B7 -100.3(3) . . . . ?
B6 B11 B12 B7 -35.3(3) . . . . ?
B10 B11 B12 B7 -137.6(3) . . . . ?
B5 B11 B12 B9 0.2(4) . . . . ?
B7 B11 B12 B9 100.5(4) . . . . ?
B6 B11 B12 B9 65.2(4) . . . . ?
B10 B11 B12 B9 -37.1(3) . . . . ?
B3 B9 B12 B10 -100.3(3) . . . . ?
B4 B9 B12 B10 -37.5(3) . . . . ?
B8 B9 B12 B10 -138.1(3) . . . . ?
B3 B9 B12 B8 37.7(3) . . . . ?
B4 B9 B12 B8 100.6(3) . . . . ?
B10 B9 B12 B8 138.1(3) . . . . ?
B3 B9 B12 B7 0.3(4) . . . . ?
B4 B9 B12 B7 63.1(4) . . . . ?
B8 B9 B12 B7 -37.5(3) . . . . ?
B10 B9 B12 B7 100.6(4) . . . . ?
B3 B9 B12 B11 -63.0(4) . . . . ?
B4 B9 B12 B11 -0.2(4) . . . . ?
B8 B9 B12 B11 -100.8(3) . . . . ?
B10 B9 B12 B11 37.3(3) . . . . ?
N1 N2 C3 C4 137.2(3) . . . . ?
Rh1 N2 C3 C4 -45.1(4) . . . . ?
N1 N2 C3 C8 -44.7(4) . . . . ?
Rh1 N2 C3 C8 133.0(3) . . . . ?
C8 C3 C4 C5 -0.7(5) . . . . ?
N2 C3 C4 C5 177.4(3) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C4 C5 C6 C7 2.5(6) . . . . ?
C4 C5 C6 F1 -177.3(4) . . . . ?
C5 C6 C7 C8 -1.3(7) . . . . ?
F1 C6 C7 C8 178.5(4) . . . . ?
C4 C3 C8 C7 1.9(6) . . . . ?
N2 C3 C8 C7 -176.2(3) . . . . ?
C6 C7 C8 C3 -0.9(6) . . . . ?
C13 C9 C10 C11 -2.1(4) . . . . ?
C14 C9 C10 C11 -177.5(4) . . . . ?
Rh1 C9 C10 C11 62.6(2) . . . . ?
C13 C9 C10 C15 170.7(4) . . . . ?
C14 C9 C10 C15 -4.6(6) . . . . ?
Rh1 C9 C10 C15 -124.5(4) . . . . ?
C13 C9 C10 Rh1 -64.7(3) . . . . ?
C14 C9 C10 Rh1 119.9(4) . . . . ?
C9 C10 C11 C12 1.7(4) . . . . ?
C15 C10 C11 C12 -171.0(4) . . . . ?
Rh1 C10 C11 C12 66.2(3) . . . . ?
C9 C10 C11 C16 170.2(4) . . . . ?
C15 C10 C11 C16 -2.4(6) . . . . ?
Rh1 C10 C11 C16 -125.3(4) . . . . ?
C9 C10 C11 Rh1 -64.5(3) . . . . ?
C15 C10 C11 Rh1 122.8(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C16 C11 C12 C13 -169.5(4) . . . . ?
Rh1 C11 C12 C13 63.8(3) . . . . ?
C10 C11 C12 C17 175.4(4) . . . . ?
C16 C11 C12 C17 6.6(6) . . . . ?
Rh1 C11 C12 C17 -120.1(4) . . . . ?
C10 C11 C12 Rh1 -64.5(3) . . . . ?
C16 C11 C12 Rh1 126.7(4) . . . . ?
C11 C12 C13 C9 -0.6(4) . . . . ?
C17 C12 C13 C9 -176.6(4) . . . . ?
Rh1 C12 C13 C9 58.7(2) . . . . ?
C11 C12 C13 C18 176.1(4) . . . . ?
C17 C12 C13 C18 0.1(6) . . . . ?
Rh1 C12 C13 C18 -124.6(4) . . . . ?
C11 C12 C13 Rh1 -59.3(2) . . . . ?
C17 C12 C13 Rh1 124.7(4) . . . . ?
C10 C9 C13 C12 1.7(4) . . . . ?
C14 C9 C13 C12 177.1(4) . . . . ?
Rh1 C9 C13 C12 -59.5(2) . . . . ?
C10 C9 C13 C18 -175.1(3) . . . . ?
C14 C9 C13 C18 0.3(6) . . . . ?
Rh1 C9 C13 C18 123.6(4) . . . . ?
C10 C9 C13 Rh1 61.2(3) . . . . ?
C14 C9 C13 Rh1 -123.4(4) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.090

