# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_ga_80411c_a
_database_code_depnum_ccdc_archive 'CCDC 1858931'
_audit_update_record             
;
2018-07-28 deposited with the CCDC.
2018-09-03 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 H30 B10 Ir N O'
_chemical_formula_weight         576.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.6487(3)
_cell_length_b                   21.3310(6)
_cell_length_c                   11.2665(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.9850(10)
_cell_angle_gamma                90
_cell_volume                     2280.53(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      58.15

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    7.554
_shelx_estimated_absorpt_T_min   0.081
_shelx_estimated_absorpt_T_max   0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_T_max  0.391
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20599
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.234
_diffrn_reflns_theta_max         58.153
_diffrn_reflns_theta_full        53.594
_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             4841
_reflns_number_gt                4658
_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)+(0.0222P)²+12.0462P] 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         4841
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.33835(2) 0.34709(2) 0.64976(2) 0.01428(8) Uani 1 1 d . . . . .
N1 N 0.2774(4) 0.25760(16) 0.6826(3) 0.0162(7) Uani 1 1 d . . . . .
O1 O 0.1293(3) 0.33709(14) 0.5024(3) 0.0168(6) Uani 1 1 d . . . . .
C1 C 0.0639(4) 0.35430(18) 0.6780(4) 0.0149(8) Uani 1 1 d . . . . .
C2 C 0.0794(4) 0.42648(19) 0.6436(4) 0.0164(8) Uani 1 1 d . . . . .
H2 H 0.076(6) 0.432(3) 0.558(6) 0.022(13) Uiso 1 1 d . . . . .
B3 B -0.0770(5) 0.4045(2) 0.6397(5) 0.0201(10) Uani 1 1 d . . . . .
H3 H -0.1813 0.4020 0.5487 0.024 Uiso 1 1 calc R U . . .
B4 B -0.0234(6) 0.3487(2) 0.7709(5) 0.0207(10) Uani 1 1 d . . . . .
H4 H -0.0942 0.3090 0.7662 0.025 Uiso 1 1 calc R U . . .
B5 B 0.1622(5) 0.3389(2) 0.8417(5) 0.0183(10) Uani 1 1 d . . . . .
H5 H 0.2119 0.2927 0.8851 0.022 Uiso 1 1 calc R U . . .
B6 B 0.2334(5) 0.3851(2) 0.7521(5) 0.0171(9) Uani 1 1 d . . . . .
B7 B 0.1933(5) 0.4655(2) 0.7784(5) 0.0205(10) Uani 1 1 d . . . . .
H7 H 0.2644 0.5041 0.7782 0.025 Uiso 1 1 calc R U . . .
B8 B 0.0067(5) 0.4769(2) 0.7101(6) 0.0224(10) Uani 1 1 d . . . . .
H8 H -0.0437 0.5228 0.6658 0.027 Uiso 1 1 calc R U . . .
B9 B -0.0592(5) 0.4278(2) 0.7973(6) 0.0230(10) Uani 1 1 d . . . . .
H9 H -0.1531 0.4409 0.8121 0.028 Uiso 1 1 calc R U . . .
B10 B 0.0898(6) 0.3876(3) 0.9231(5) 0.0226(10) Uani 1 1 d . . . . .
H10 H 0.0932 0.3745 1.0208 0.027 Uiso 1 1 calc R U . . .
B11 B 0.2460(5) 0.4109(2) 0.9107(5) 0.0199(10) Uani 1 1 d . . . . .
H11 H 0.3516 0.4136 1.0001 0.024 Uiso 1 1 calc R U . . .
B12 B 0.1089(5) 0.4665(2) 0.8835(6) 0.0230(10) Uani 1 1 d . . . . .
H12 H 0.1253 0.5057 0.9552 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0584(4) 0.30926(19) 0.5666(4) 0.0165(8) Uani 1 1 d . . . . .
H3A H -0.0414 0.2998 0.5016 0.020 Uiso 1 1 calc R U . . .
C4 C 0.1357(4) 0.25021(19) 0.6315(4) 0.0159(8) Uani 1 1 d . . . . .
C5 C 0.0747(5) 0.1937(2) 0.6374(5) 0.0219(9) Uani 1 1 d . . . . .
H5A H -0.0247 0.1896 0.6004 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1624(5) 0.1432(2) 0.6985(6) 0.0274(11) Uani 1 1 d . . . . .
H6 H 0.1237 0.1043 0.7070 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3060(6) 0.1498(2) 0.7470(5) 0.0275(10) Uani 1 1 d . . . . .
H7A H 0.3670 0.1150 0.7852 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3605(5) 0.2081(2) 0.7392(4) 0.0197(9) Uani 1 1 d . . . . .
H8A H 0.4598 0.2128 0.7751 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5677(5) 0.3478(2) 0.7354(5) 0.0188(9) Uani 1 1 d . . . . .
C10 C 0.5196(5) 0.3262(2) 0.6000(5) 0.0225(9) Uani 1 1 d . . . . .
C11 C 0.4333(5) 0.3732(2) 0.5143(5) 0.0235(9) Uani 1 1 d . . . . .
C12 C 0.4263(5) 0.4253(2) 0.5948(5) 0.0213(9) Uani 1 1 d . . . . .
C13 C 0.5165(4) 0.4100(2) 0.7317(4) 0.0185(8) Uani 1 1 d . . . . .
C14 C 0.6743(5) 0.3157(2) 0.8593(5) 0.0248(10) Uani 1 1 d . . . . .
H14A H 0.7692 0.3300 0.8787 0.037 Uiso 1 1 calc R U . . .
H14B H 0.6679 0.2702 0.8454 0.037 Uiso 1 1 calc R U . . .
H14C H 0.6553 0.3261 0.9343 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5598(6) 0.2649(3) 0.5621(6) 0.0352(12) Uani 1 1 d . . . . .
H15A H 0.5055 0.2586 0.4658 0.053 Uiso 1 1 calc R U . . .
H15B H 0.5395 0.2307 0.6090 0.053 Uiso 1 1 calc R U . . .
H15C H 0.6606 0.2651 0.5867 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3520(6) 0.3697(3) 0.3649(5) 0.0381(13) Uani 1 1 d . . . . .
H16A H 0.3659 0.3284 0.3347 0.057 Uiso 1 1 calc R U . . .
H16B H 0.3858 0.4022 0.3250 0.057 Uiso 1 1 calc R U . . .
H16C H 0.2516 0.3762 0.3379 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3588(5) 0.4878(2) 0.5425(6) 0.0329(12) Uani 1 1 d . . . . .
H17A H 0.4322 0.5194 0.5612 0.049 Uiso 1 1 calc R U . . .
H17B H 0.3010 0.4998 0.5862 0.049 Uiso 1 1 calc R U . . .
H17C H 0.2991 0.4849 0.4462 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5603(5) 0.4537(2) 0.8477(5) 0.0276(10) Uani 1 1 d . . . . .
H18A H 0.5685 0.4304 0.9258 0.041 Uiso 1 1 calc R U . . .
H18B H 0.4895 0.4868 0.8262 0.041 Uiso 1 1 calc R U . . .
H18C H 0.6515 0.4725 0.8670 0.041 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 O1 2.099(3) . ?
Ir1 B6 2.100(5) . ?
Ir1 N1 2.102(3) . ?
Ir1 C12 2.138(4) . ?
Ir1 C13 2.160(4) . ?
Ir1 C9 2.181(4) . ?
Ir1 C11 2.249(5) . ?
Ir1 C10 2.285(5) . ?
N1 C8 1.340(6) . ?
N1 C4 1.358(5) . ?
O1 C3 1.392(5) . ?
C1 C3 1.561(6) . ?
C1 C2 1.614(5) . ?
C1 B5 1.689(6) . ?
C1 B4 1.690(7) . ?
C1 B3 1.732(6) . ?
C1 B6 1.738(6) . ?
C2 B7 1.673(7) . ?
C2 B8 1.685(7) . ?
C2 B3 1.711(6) . ?
C2 B6 1.773(6) . ?
C2 H2 0.95(6) . ?
B3 B9 1.770(8) . ?
B3 B4 1.778(7) . ?
B3 B8 1.779(7) . ?
B3 H3 1.1200 . ?
B4 B5 1.776(7) . ?
B4 B9 1.784(7) . ?
B4 B10 1.790(8) . ?
B4 H4 1.1200 . ?
B5 B11 1.770(7) . ?
B5 B10 1.775(7) . ?
B5 B6 1.806(7) . ?
B5 H5 1.1200 . ?
B6 B11 1.815(7) . ?
B6 B7 1.823(7) . ?
B7 B11 1.769(7) . ?
B7 B12 1.782(8) . ?
B7 B8 1.792(7) . ?
B7 H7 1.1200 . ?
B8 B12 1.767(8) . ?
B8 B9 1.783(8) . ?
B8 H8 1.1200 . ?
B9 B10 1.795(8) . ?
B9 B12 1.803(7) . ?
B9 H9 1.1200 . ?
B10 B12 1.778(8) . ?
B10 B11 1.802(8) . ?
B10 H10 1.1200 . ?
B11 B12 1.796(7) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 C4 1.501(6) . ?
C3 H3A 1.0000 . ?
C4 C5 1.385(6) . ?
C5 C6 1.387(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(7) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C13 1.428(6) . ?
C9 C10 1.446(6) . ?
C9 C14 1.506(6) . ?
C10 C11 1.407(7) . ?
C10 C15 1.497(7) . ?
C11 C12 1.458(7) . ?
C11 C16 1.505(7) . ?
C12 C13 1.437(6) . ?
C12 C17 1.501(6) . ?
C13 C18 1.497(6) . ?
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
O1 Ir1 B6 80.55(16) . . ?
O1 Ir1 N1 75.27(13) . . ?
B6 Ir1 N1 88.31(16) . . ?
O1 Ir1 C12 107.28(15) . . ?
B6 Ir1 C12 105.63(18) . . ?
N1 Ir1 C12 166.04(16) . . ?
O1 Ir1 C13 144.32(14) . . ?
B6 Ir1 C13 96.21(17) . . ?
N1 Ir1 C13 140.38(15) . . ?
C12 Ir1 C13 39.06(17) . . ?
O1 Ir1 C9 157.46(15) . . ?
B6 Ir1 C9 121.51(18) . . ?
N1 Ir1 C9 107.55(15) . . ?
C12 Ir1 C9 64.72(17) . . ?
C13 Ir1 C9 38.41(16) . . ?
O1 Ir1 C11 97.50(14) . . ?
B6 Ir1 C11 142.37(19) . . ?
N1 Ir1 C11 127.88(16) . . ?
C12 Ir1 C11 38.71(18) . . ?
C13 Ir1 C11 63.78(17) . . ?
C9 Ir1 C11 62.65(17) . . ?
O1 Ir1 C10 119.81(14) . . ?
B6 Ir1 C10 158.40(17) . . ?
N1 Ir1 C10 103.20(15) . . ?
C12 Ir1 C10 63.38(17) . . ?
C13 Ir1 C10 63.28(16) . . ?
C9 Ir1 C10 37.70(17) . . ?
C11 Ir1 C10 36.14(18) . . ?
C8 N1 C4 118.5(4) . . ?
C8 N1 Ir1 127.6(3) . . ?
C4 N1 Ir1 113.8(3) . . ?
C3 O1 Ir1 105.2(2) . . ?
C3 C1 C2 111.4(3) . . ?
C3 C1 B5 122.5(3) . . ?
C2 C1 B5 111.6(3) . . ?
C3 C1 B4 128.6(3) . . ?
C2 C1 B4 111.1(3) . . ?
B5 C1 B4 63.4(3) . . ?
C3 C1 B3 117.9(3) . . ?
C2 C1 B3 61.4(3) . . ?
B5 C1 B3 115.4(3) . . ?
B4 C1 B3 62.6(3) . . ?
C3 C1 B6 105.7(3) . . ?
C2 C1 B6 63.7(3) . . ?
B5 C1 B6 63.6(3) . . ?
B4 C1 B6 118.2(3) . . ?
B3 C1 B6 118.6(3) . . ?
C1 C2 B7 111.5(3) . . ?
C1 C2 B8 112.6(3) . . ?
B7 C2 B8 64.5(3) . . ?
C1 C2 B3 62.7(3) . . ?
B7 C2 B3 117.1(4) . . ?
B8 C2 B3 63.2(3) . . ?
C1 C2 B6 61.5(3) . . ?
B7 C2 B6 63.8(3) . . ?
B8 C2 B6 118.6(4) . . ?
B3 C2 B6 117.8(3) . . ?
C1 C2 H2 113(3) . . ?
B7 C2 H2 123(3) . . ?
B8 C2 H2 124(3) . . ?
B3 C2 H2 115(3) . . ?
B6 C2 H2 111(3) . . ?
C2 B3 C1 55.9(2) . . ?
C2 B3 B9 103.7(3) . . ?
C1 B3 B9 103.8(3) . . ?
C2 B3 B4 102.7(3) . . ?
C1 B3 B4 57.6(3) . . ?
B9 B3 B4 60.4(3) . . ?
C2 B3 B8 57.7(3) . . ?
C1 B3 B8 102.9(3) . . ?
B9 B3 B8 60.3(3) . . ?
B4 B3 B8 107.7(4) . . ?
C2 B3 H3 125.9 . . ?
C1 B3 H3 125.9 . . ?
B9 B3 H3 122.8 . . ?
B4 B3 H3 122.7 . . ?
B8 B3 H3 122.6 . . ?
C1 B4 B5 58.3(3) . . ?
C1 B4 B3 59.9(3) . . ?
B5 B4 B3 109.0(4) . . ?
C1 B4 B9 104.9(3) . . ?
B5 B4 B9 108.4(4) . . ?
B3 B4 B9 59.6(3) . . ?
C1 B4 B10 103.9(4) . . ?
B5 B4 B10 59.7(3) . . ?
B3 B4 B10 108.0(4) . . ?
B9 B4 B10 60.3(3) . . ?
C1 B4 H4 124.9 . . ?
B5 B4 H4 121.3 . . ?
B3 B4 H4 120.9 . . ?
B9 B4 H4 122.3 . . ?
B10 B4 H4 122.8 . . ?
C1 B5 B11 104.5(3) . . ?
C1 B5 B10 104.6(3) . . ?
B11 B5 B10 61.1(3) . . ?
C1 B5 B4 58.3(3) . . ?
B11 B5 B4 109.4(3) . . ?
B10 B5 B4 60.5(3) . . ?
C1 B5 B6 59.5(3) . . ?
B11 B5 B6 61.0(3) . . ?
B10 B5 B6 111.1(4) . . ?
B4 B5 B6 110.4(3) . . ?
C1 B5 H5 125.7 . . ?
B11 B5 H5 121.9 . . ?
B10 B5 H5 121.3 . . ?
B4 B5 H5 120.6 . . ?
B6 B5 H5 119.3 . . ?
C1 B6 C2 54.7(2) . . ?
C1 B6 B5 56.9(3) . . ?
C2 B6 B5 99.5(3) . . ?
C1 B6 B11 100.7(3) . . ?
C2 B6 B11 99.2(3) . . ?
B5 B6 B11 58.5(3) . . ?
C1 B6 B7 99.5(3) . . ?
C2 B6 B7 55.4(2) . . ?
B5 B6 B7 103.5(3) . . ?
B11 B6 B7 58.2(3) . . ?
C1 B6 Ir1 106.6(3) . . ?
C2 B6 Ir1 111.7(3) . . ?
B5 B6 Ir1 124.0(3) . . ?
B11 B6 Ir1 146.9(3) . . ?
B7 B6 Ir1 132.5(3) . . ?
C2 B7 B11 105.1(3) . . ?
C2 B7 B12 103.4(3) . . ?
B11 B7 B12 60.8(3) . . ?
C2 B7 B8 58.1(3) . . ?
B11 B7 B8 108.5(4) . . ?
B12 B7 B8 59.2(3) . . ?
C2 B7 B6 60.8(3) . . ?
B11 B7 B6 60.7(3) . . ?
B12 B7 B6 110.2(3) . . ?
B8 B7 B6 110.7(3) . . ?
C2 B7 H7 125.2 . . ?
B11 B7 H7 122.0 . . ?
B12 B7 H7 122.5 . . ?
B8 B7 H7 121.2 . . ?
B6 B7 H7 118.9 . . ?
C2 B8 B12 103.6(3) . . ?
C2 B8 B3 59.1(3) . . ?
B12 B8 B3 108.5(4) . . ?
C2 B8 B9 104.2(3) . . ?
B12 B8 B9 61.1(3) . . ?
B3 B8 B9 59.6(3) . . ?
C2 B8 B7 57.4(3) . . ?
B12 B8 B7 60.1(3) . . ?
B3 B8 B7 107.9(3) . . ?
B9 B8 B7 108.7(4) . . ?
C2 B8 H8 125.8 . . ?
B12 B8 H8 122.1 . . ?
B3 B8 H8 121.2 . . ?
B9 B8 H8 122.0 . . ?
B7 B8 H8 121.6 . . ?
B3 B9 B8 60.1(3) . . ?
B3 B9 B4 60.0(3) . . ?
B8 B9 B4 107.2(4) . . ?
B3 B9 B10 108.1(4) . . ?
B8 B9 B10 106.7(4) . . ?
B4 B9 B10 60.0(3) . . ?
B3 B9 B12 107.3(4) . . ?
B8 B9 B12 59.0(3) . . ?
B4 B9 B12 106.7(4) . . ?
B10 B9 B12 59.2(3) . . ?
B3 B9 H9 121.5 . . ?
B8 B9 H9 122.5 . . ?
B4 B9 H9 122.1 . . ?
B10 B9 H9 122.0 . . ?
B12 B9 H9 122.8 . . ?
B5 B10 B12 107.4(4) . . ?
B5 B10 B4 59.8(3) . . ?
B12 B10 B4 107.6(4) . . ?
B5 B10 B9 107.9(4) . . ?
B12 B10 B9 60.6(3) . . ?
B4 B10 B9 59.7(3) . . ?
B5 B10 B11 59.3(3) . . ?
B12 B10 B11 60.2(3) . . ?
B4 B10 B11 107.3(4) . . ?
B9 B10 B11 108.8(4) . . ?
B5 B10 H10 122.3 . . ?
B12 B10 H10 121.7 . . ?
B4 B10 H10 122.3 . . ?
B9 B10 H10 121.2 . . ?
B11 B10 H10 121.7 . . ?
B7 B11 B5 107.3(3) . . ?
B7 B11 B12 60.0(3) . . ?
B5 B11 B12 106.8(3) . . ?
B7 B11 B10 107.2(4) . . ?
B5 B11 B10 59.6(3) . . ?
B12 B11 B10 59.2(3) . . ?
B7 B11 B6 61.1(3) . . ?
B5 B11 B6 60.5(3) . . ?
B12 B11 B6 109.9(3) . . ?
B10 B11 B6 109.5(3) . . ?
B7 B11 H11 122.0 . . ?
B5 B11 H11 122.6 . . ?
B12 B11 H11 121.8 . . ?
B10 B11 H11 122.0 . . ?
B6 B11 H11 119.7 . . ?
B8 B12 B10 108.2(4) . . ?
B8 B12 B7 60.7(3) . . ?
B10 B12 B7 107.7(3) . . ?
B8 B12 B11 108.4(4) . . ?
B10 B12 B11 60.6(3) . . ?
B7 B12 B11 59.3(3) . . ?
B8 B12 B9 59.9(3) . . ?
B10 B12 B9 60.2(3) . . ?
B7 B12 B9 108.3(4) . . ?
B11 B12 B9 108.7(3) . . ?
B8 B12 H12 121.4 . . ?
B10 B12 H12 121.6 . . ?
B7 B12 H12 121.9 . . ?
B11 B12 H12 121.5 . . ?
B9 B12 H12 121.4 . . ?
O1 C3 C4 107.7(3) . . ?
O1 C3 C1 108.9(3) . . ?
C4 C3 C1 108.2(3) . . ?
O1 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
C1 C3 H3A 110.6 . . ?
N1 C4 C5 122.4(4) . . ?
N1 C4 C3 111.6(3) . . ?
C5 C4 C3 126.0(4) . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
N1 C8 C7 122.0(4) . . ?
N1 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C13 C9 C10 108.6(4) . . ?
C13 C9 C14 124.5(4) . . ?
C10 C9 C14 126.1(4) . . ?
C13 C9 Ir1 70.0(2) . . ?
C10 C9 Ir1 75.0(3) . . ?
C14 C9 Ir1 128.9(3) . . ?
C11 C10 C9 107.7(4) . . ?
C11 C10 C15 127.6(5) . . ?
C9 C10 C15 124.7(5) . . ?
C11 C10 Ir1 70.6(3) . . ?
C9 C10 Ir1 67.3(2) . . ?
C15 C10 Ir1 128.5(3) . . ?
C10 C11 C12 108.6(4) . . ?
C10 C11 C16 126.6(5) . . ?
C12 C11 C16 124.6(5) . . ?
C10 C11 Ir1 73.3(3) . . ?
C12 C11 Ir1 66.5(2) . . ?
C16 C11 Ir1 122.6(3) . . ?
C13 C12 C11 107.2(4) . . ?
C13 C12 C17 126.2(4) . . ?
C11 C12 C17 125.7(5) . . ?
C13 C12 Ir1 71.3(2) . . ?
C11 C12 Ir1 74.8(3) . . ?
C17 C12 Ir1 127.7(3) . . ?
C9 C13 C12 107.6(4) . . ?
C9 C13 C18 126.2(4) . . ?
C12 C13 C18 126.0(4) . . ?
C9 C13 Ir1 71.6(2) . . ?
C12 C13 Ir1 69.6(2) . . ?
C18 C13 Ir1 128.7(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
C3 C1 C2 B7 -138.6(4) . . . . ?
B5 C1 C2 B7 2.3(5) . . . . ?
B4 C1 C2 B7 71.0(4) . . . . ?
B3 C1 C2 B7 110.4(4) . . . . ?
B6 C1 C2 B7 -41.0(3) . . . . ?
C3 C1 C2 B8 151.1(4) . . . . ?
B5 C1 C2 B8 -68.0(4) . . . . ?
B4 C1 C2 B8 0.6(5) . . . . ?
B3 C1 C2 B8 40.0(4) . . . . ?
B6 C1 C2 B8 -111.3(4) . . . . ?
C3 C1 C2 B3 111.1(4) . . . . ?
B5 C1 C2 B3 -108.1(4) . . . . ?
B4 C1 C2 B3 -39.4(3) . . . . ?
B6 C1 C2 B3 -151.4(4) . . . . ?
C3 C1 C2 B6 -97.6(4) . . . . ?
B5 C1 C2 B6 43.3(3) . . . . ?
B4 C1 C2 B6 112.0(4) . . . . ?
B3 C1 C2 B6 151.4(4) . . . . ?
B7 C2 B3 C1 -101.5(4) . . . . ?
B8 C2 B3 C1 -138.3(4) . . . . ?
B6 C2 B3 C1 -28.4(3) . . . . ?
C1 C2 B3 B9 97.5(4) . . . . ?
B7 C2 B3 B9 -4.1(5) . . . . ?
B8 C2 B3 B9 -40.8(3) . . . . ?
B6 C2 B3 B9 69.0(4) . . . . ?
C1 C2 B3 B4 35.3(3) . . . . ?
B7 C2 B3 B4 -66.3(4) . . . . ?
B8 C2 B3 B4 -103.0(4) . . . . ?
B6 C2 B3 B4 6.8(5) . . . . ?
C1 C2 B3 B8 138.3(4) . . . . ?
B7 C2 B3 B8 36.7(4) . . . . ?
B6 C2 B3 B8 109.8(4) . . . . ?
C3 C1 B3 C2 -100.4(4) . . . . ?
B5 C1 B3 C2 101.8(4) . . . . ?
B4 C1 B3 C2 138.2(4) . . . . ?
B6 C1 B3 C2 29.3(4) . . . . ?
C3 C1 B3 B9 162.1(3) . . . . ?
C2 C1 B3 B9 -97.4(4) . . . . ?
B5 C1 B3 B9 4.3(5) . . . . ?
B4 C1 B3 B9 40.7(3) . . . . ?
B6 C1 B3 B9 -68.1(4) . . . . ?
C3 C1 B3 B4 121.4(4) . . . . ?
C2 C1 B3 B4 -138.2(4) . . . . ?
B5 C1 B3 B4 -36.4(4) . . . . ?
B6 C1 B3 B4 -108.8(4) . . . . ?
C3 C1 B3 B8 -135.7(4) . . . . ?
C2 C1 B3 B8 -35.3(3) . . . . ?
B5 C1 B3 B8 66.5(4) . . . . ?
B4 C1 B3 B8 102.9(4) . . . . ?
B6 C1 B3 B8 -5.9(5) . . . . ?
C3 C1 B4 B5 111.7(5) . . . . ?
C2 C1 B4 B5 -104.3(4) . . . . ?
B3 C1 B4 B5 -143.2(4) . . . . ?
B6 C1 B4 B5 -33.7(3) . . . . ?
C3 C1 B4 B3 -105.1(5) . . . . ?
C2 C1 B4 B3 38.9(3) . . . . ?
B5 C1 B4 B3 143.2(4) . . . . ?
B6 C1 B4 B3 109.5(4) . . . . ?
C3 C1 B4 B9 -145.7(4) . . . . ?
C2 C1 B4 B9 -1.7(5) . . . . ?
B5 C1 B4 B9 102.6(4) . . . . ?
B3 C1 B4 B9 -40.5(3) . . . . ?
B6 C1 B4 B9 69.0(4) . . . . ?
C3 C1 B4 B10 151.9(4) . . . . ?
C2 C1 B4 B10 -64.1(4) . . . . ?
B5 C1 B4 B10 40.2(3) . . . . ?
B3 C1 B4 B10 -103.0(4) . . . . ?
B6 C1 B4 B10 6.5(5) . . . . ?
C2 B3 B4 C1 -34.5(3) . . . . ?
B9 B3 B4 C1 -133.2(4) . . . . ?
B8 B3 B4 C1 -94.3(4) . . . . ?
C2 B3 B4 B5 -1.9(4) . . . . ?
C1 B3 B4 B5 32.6(3) . . . . ?
B9 B3 B4 B5 -100.6(4) . . . . ?
B8 B3 B4 B5 -61.7(4) . . . . ?
C2 B3 B4 B9 98.7(4) . . . . ?
C1 B3 B4 B9 133.2(4) . . . . ?
B8 B3 B4 B9 38.9(3) . . . . ?
C2 B3 B4 B10 61.4(4) . . . . ?
C1 B3 B4 B10 95.9(4) . . . . ?
B9 B3 B4 B10 -37.3(3) . . . . ?
B8 B3 B4 B10 1.6(5) . . . . ?
C3 C1 B5 B11 135.3(4) . . . . ?
C2 C1 B5 B11 -0.5(4) . . . . ?
B4 C1 B5 B11 -104.1(4) . . . . ?
B3 C1 B5 B11 -68.0(4) . . . . ?
B6 C1 B5 B11 42.9(3) . . . . ?
C3 C1 B5 B10 -161.3(4) . . . . ?
C2 C1 B5 B10 62.9(4) . . . . ?
B4 C1 B5 B10 -40.7(3) . . . . ?
B3 C1 B5 B10 -4.7(5) . . . . ?
B6 C1 B5 B10 106.2(4) . . . . ?
C3 C1 B5 B4 -120.6(4) . . . . ?
C2 C1 B5 B4 103.6(4) . . . . ?
B3 C1 B5 B4 36.1(3) . . . . ?
B6 C1 B5 B4 146.9(3) . . . . ?
C3 C1 B5 B6 92.5(4) . . . . ?
C2 C1 B5 B6 -43.3(3) . . . . ?
B4 C1 B5 B6 -146.9(3) . . . . ?
B3 C1 B5 B6 -110.9(4) . . . . ?
B3 B4 B5 C1 -33.2(3) . . . . ?
B9 B4 B5 C1 -96.5(4) . . . . ?
B10 B4 B5 C1 -133.5(4) . . . . ?
C1 B4 B5 B11 95.4(4) . . . . ?
B3 B4 B5 B11 62.2(4) . . . . ?
B9 B4 B5 B11 -1.1(5) . . . . ?
B10 B4 B5 B11 -38.1(4) . . . . ?
C1 B4 B5 B10 133.5(4) . . . . ?
B3 B4 B5 B10 100.3(4) . . . . ?
B9 B4 B5 B10 37.0(4) . . . . ?
C1 B4 B5 B6 30.1(3) . . . . ?
B3 B4 B5 B6 -3.1(5) . . . . ?
B9 B4 B5 B6 -66.4(4) . . . . ?
B10 B4 B5 B6 -103.4(4) . . . . ?
C3 C1 B6 C2 106.5(4) . . . . ?
B5 C1 B6 C2 -134.6(3) . . . . ?
B4 C1 B6 C2 -101.0(4) . . . . ?
B3 C1 B6 C2 -28.6(4) . . . . ?
C3 C1 B6 B5 -118.9(4) . . . . ?
C2 C1 B6 B5 134.6(3) . . . . ?
B4 C1 B6 B5 33.6(4) . . . . ?
B3 C1 B6 B5 106.0(4) . . . . ?
C3 C1 B6 B11 -159.7(3) . . . . ?
C2 C1 B6 B11 93.8(3) . . . . ?
B5 C1 B6 B11 -40.8(3) . . . . ?
B4 C1 B6 B11 -7.2(4) . . . . ?
B3 C1 B6 B11 65.2(4) . . . . ?
C3 C1 B6 B7 141.1(3) . . . . ?
C2 C1 B6 B7 34.6(3) . . . . ?
B5 C1 B6 B7 -100.0(3) . . . . ?
B4 C1 B6 B7 -66.4(4) . . . . ?
B3 C1 B6 B7 6.0(5) . . . . ?
C3 C1 B6 Ir1 1.3(4) . . . . ?
C2 C1 B6 Ir1 -105.2(3) . . . . ?
B5 C1 B6 Ir1 120.2(3) . . . . ?
B4 C1 B6 Ir1 153.8(3) . . . . ?
B3 C1 B6 Ir1 -133.8(3) . . . . ?
B7 C2 B6 C1 137.1(4) . . . . ?
B8 C2 B6 C1 101.7(4) . . . . ?
B3 C2 B6 C1 28.8(3) . . . . ?
C1 C2 B6 B5 -37.2(3) . . . . ?
B7 C2 B6 B5 99.9(3) . . . . ?
B8 C2 B6 B5 64.5(4) . . . . ?
B3 C2 B6 B5 -8.4(5) . . . . ?
C1 C2 B6 B11 -96.6(3) . . . . ?
B7 C2 B6 B11 40.5(3) . . . . ?
B8 C2 B6 B11 5.1(5) . . . . ?
B3 C2 B6 B11 -67.8(4) . . . . ?
C1 C2 B6 B7 -137.1(4) . . . . ?
B8 C2 B6 B7 -35.4(4) . . . . ?
B3 C2 B6 B7 -108.4(4) . . . . ?
C1 C2 B6 Ir1 95.4(3) . . . . ?
B7 C2 B6 Ir1 -127.4(3) . . . . ?
B8 C2 B6 Ir1 -162.9(3) . . . . ?
B3 C2 B6 Ir1 124.2(3) . . . . ?
B11 B5 B6 C1 -131.1(3) . . . . ?
B10 B5 B6 C1 -94.9(4) . . . . ?
B4 B5 B6 C1 -29.7(3) . . . . ?
C1 B5 B6 C2 36.1(3) . . . . ?
B11 B5 B6 C2 -95.0(3) . . . . ?
B10 B5 B6 C2 -58.8(4) . . . . ?
B4 B5 B6 C2 6.4(4) . . . . ?
C1 B5 B6 B11 131.1(3) . . . . ?
B10 B5 B6 B11 36.2(3) . . . . ?
B4 B5 B6 B11 101.5(4) . . . . ?
C1 B5 B6 B7 92.7(3) . . . . ?
B11 B5 B6 B7 -38.5(3) . . . . ?
B10 B5 B6 B7 -2.2(4) . . . . ?
B4 B5 B6 B7 63.0(4) . . . . ?
C1 B5 B6 Ir1 -88.3(4) . . . . ?
B11 B5 B6 Ir1 140.5(4) . . . . ?
B10 B5 B6 Ir1 176.8(3) . . . . ?
B4 B5 B6 Ir1 -118.0(4) . . . . ?
C1 C2 B7 B11 -3.0(5) . . . . ?
B8 C2 B7 B11 102.7(4) . . . . ?
B3 C2 B7 B11 66.4(4) . . . . ?
B6 C2 B7 B11 -43.0(3) . . . . ?
C1 C2 B7 B12 -65.9(4) . . . . ?
B8 C2 B7 B12 39.8(3) . . . . ?
B3 C2 B7 B12 3.5(5) . . . . ?
B6 C2 B7 B12 -105.9(4) . . . . ?
C1 C2 B7 B8 -105.7(4) . . . . ?
B3 C2 B7 B8 -36.3(4) . . . . ?
B6 C2 B7 B8 -145.7(4) . . . . ?
C1 C2 B7 B6 40.0(3) . . . . ?
B8 C2 B7 B6 145.7(4) . . . . ?
B3 C2 B7 B6 109.4(4) . . . . ?
C1 B6 B7 C2 -34.3(3) . . . . ?
B5 B6 B7 C2 -92.3(3) . . . . ?
B11 B6 B7 C2 -131.0(4) . . . . ?
Ir1 B6 B7 C2 88.8(4) . . . . ?
C1 B6 B7 B11 96.7(3) . . . . ?
C2 B6 B7 B11 131.0(4) . . . . ?
B5 B6 B7 B11 38.6(3) . . . . ?
Ir1 B6 B7 B11 -140.3(4) . . . . ?
C1 B6 B7 B12 60.2(4) . . . . ?
C2 B6 B7 B12 94.5(4) . . . . ?
B5 B6 B7 B12 2.1(4) . . . . ?
B11 B6 B7 B12 -36.5(3) . . . . ?
Ir1 B6 B7 B12 -176.8(3) . . . . ?
C1 B6 B7 B8 -3.5(4) . . . . ?
C2 B6 B7 B8 30.8(3) . . . . ?
B5 B6 B7 B8 -61.5(4) . . . . ?
B11 B6 B7 B8 -100.2(4) . . . . ?
Ir1 B6 B7 B8 119.6(4) . . . . ?
C1 C2 B8 B12 63.8(4) . . . . ?
B7 C2 B8 B12 -40.2(3) . . . . ?
B3 C2 B8 B12 103.6(4) . . . . ?
B6 C2 B8 B12 -5.0(5) . . . . ?
C1 C2 B8 B3 -39.8(3) . . . . ?
B7 C2 B8 B3 -143.9(4) . . . . ?
B6 C2 B8 B3 -108.7(4) . . . . ?
C1 C2 B8 B9 0.7(5) . . . . ?
B7 C2 B8 B9 -103.3(4) . . . . ?
B3 C2 B8 B9 40.5(3) . . . . ?
B6 C2 B8 B9 -68.1(4) . . . . ?
C1 C2 B8 B7 104.0(4) . . . . ?
B3 C2 B8 B7 143.9(4) . . . . ?
B6 C2 B8 B7 35.2(4) . . . . ?
C1 B3 B8 C2 34.4(3) . . . . ?
B9 B3 B8 C2 133.1(4) . . . . ?
B4 B3 B8 C2 94.1(4) . . . . ?
C2 B3 B8 B12 -95.1(4) . . . . ?
C1 B3 B8 B12 -60.7(4) . . . . ?
B9 B3 B8 B12 38.0(3) . . . . ?
B4 B3 B8 B12 -1.0(5) . . . . ?
C2 B3 B8 B9 -133.1(4) . . . . ?
C1 B3 B8 B9 -98.6(4) . . . . ?
B4 B3 B8 B9 -38.9(3) . . . . ?
C2 B3 B8 B7 -31.5(3) . . . . ?
C1 B3 B8 B7 2.9(5) . . . . ?
B9 B3 B8 B7 101.6(4) . . . . ?
B4 B3 B8 B7 62.6(5) . . . . ?
B11 B7 B8 C2 -96.6(4) . . . . ?
B12 B7 B8 C2 -133.6(4) . . . . ?
B6 B7 B8 C2 -31.8(3) . . . . ?
C2 B7 B8 B12 133.6(4) . . . . ?
B11 B7 B8 B12 37.0(3) . . . . ?
B6 B7 B8 B12 101.8(4) . . . . ?
C2 B7 B8 B3 32.1(3) . . . . ?
B11 B7 B8 B3 -64.4(5) . . . . ?
B12 B7 B8 B3 -101.5(4) . . . . ?
B6 B7 B8 B3 0.4(5) . . . . ?
C2 B7 B8 B9 95.2(4) . . . . ?
B11 B7 B8 B9 -1.3(5) . . . . ?
B12 B7 B8 B9 -38.3(3) . . . . ?
B6 B7 B8 B9 63.5(5) . . . . ?
C2 B3 B9 B8 39.5(3) . . . . ?
C1 B3 B9 B8 97.2(3) . . . . ?
B4 B3 B9 B8 136.5(4) . . . . ?
C2 B3 B9 B4 -97.0(4) . . . . ?
C1 B3 B9 B4 -39.3(3) . . . . ?
B8 B3 B9 B4 -136.5(4) . . . . ?
C2 B3 B9 B10 -59.8(4) . . . . ?
C1 B3 B9 B10 -2.1(4) . . . . ?
B4 B3 B9 B10 37.2(3) . . . . ?
B8 B3 B9 B10 -99.3(4) . . . . ?
C2 B3 B9 B12 2.7(4) . . . . ?
C1 B3 B9 B12 60.4(4) . . . . ?
B4 B3 B9 B12 99.7(4) . . . . ?
B8 B3 B9 B12 -36.8(3) . . . . ?
C2 B8 B9 B3 -40.3(3) . . . . ?
B12 B8 B9 B3 -138.2(4) . . . . ?
B7 B8 B9 B3 -100.2(4) . . . . ?
C2 B8 B9 B4 -1.7(5) . . . . ?
B12 B8 B9 B4 -99.5(4) . . . . ?
B3 B8 B9 B4 38.6(3) . . . . ?
B7 B8 B9 B4 -61.6(5) . . . . ?
C2 B8 B9 B10 61.4(4) . . . . ?
B12 B8 B9 B10 -36.5(3) . . . . ?
B3 B8 B9 B10 101.7(4) . . . . ?
B7 B8 B9 B10 1.4(5) . . . . ?
C2 B8 B9 B12 97.9(4) . . . . ?
B3 B8 B9 B12 138.2(4) . . . . ?
B7 B8 B9 B12 37.9(3) . . . . ?
C1 B4 B9 B3 40.7(3) . . . . ?
B5 B4 B9 B3 101.7(4) . . . . ?
B10 B4 B9 B3 138.4(4) . . . . ?
C1 B4 B9 B8 2.0(5) . . . . ?
B5 B4 B9 B8 63.0(4) . . . . ?
B3 B4 B9 B8 -38.7(3) . . . . ?
B10 B4 B9 B8 99.8(4) . . . . ?
C1 B4 B9 B10 -97.7(4) . . . . ?
B5 B4 B9 B10 -36.8(3) . . . . ?
B3 B4 B9 B10 -138.4(4) . . . . ?
C1 B4 B9 B12 -60.0(4) . . . . ?
B5 B4 B9 B12 1.0(5) . . . . ?
B3 B4 B9 B12 -100.6(4) . . . . ?
B10 B4 B9 B12 37.8(3) . . . . ?
C1 B5 B10 B12 -61.0(4) . . . . ?
B11 B5 B10 B12 37.7(3) . . . . ?
B4 B5 B10 B12 -100.6(4) . . . . ?
B6 B5 B10 B12 1.5(5) . . . . ?
C1 B5 B10 B4 39.6(3) . . . . ?
B11 B5 B10 B4 138.3(4) . . . . ?
B6 B5 B10 B4 102.1(4) . . . . ?
C1 B5 B10 B9 3.0(4) . . . . ?
B11 B5 B10 B9 101.7(4) . . . . ?
B4 B5 B10 B9 -36.7(3) . . . . ?
B6 B5 B10 B9 65.5(4) . . . . ?
C1 B5 B10 B11 -98.7(4) . . . . ?
B4 B5 B10 B11 -138.3(4) . . . . ?
B6 B5 B10 B11 -36.2(3) . . . . ?
C1 B4 B10 B5 -39.5(3) . . . . ?
B3 B4 B10 B5 -101.9(4) . . . . ?
B9 B4 B10 B5 -138.9(4) . . . . ?
C1 B4 B10 B12 60.8(4) . . . . ?
B5 B4 B10 B12 100.2(4) . . . . ?
B3 B4 B10 B12 -1.6(5) . . . . ?
B9 B4 B10 B12 -38.6(3) . . . . ?
C1 B4 B10 B9 99.4(4) . . . . ?
B5 B4 B10 B9 138.9(4) . . . . ?
B3 B4 B10 B9 37.0(3) . . . . ?
C1 B4 B10 B11 -2.7(4) . . . . ?
B5 B4 B10 B11 36.8(3) . . . . ?
B3 B4 B10 B11 -65.1(4) . . . . ?
B9 B4 B10 B11 -102.1(4) . . . . ?
B3 B9 B10 B5 -0.5(5) . . . . ?
B8 B9 B10 B5 -63.8(4) . . . . ?
B4 B9 B10 B5 36.7(3) . . . . ?
B12 B9 B10 B5 -100.2(4) . . . . ?
B3 B9 B10 B12 99.7(4) . . . . ?
B8 B9 B10 B12 36.4(3) . . . . ?
B4 B9 B10 B12 136.9(4) . . . . ?
B3 B9 B10 B4 -37.2(3) . . . . ?
B8 B9 B10 B4 -100.5(4) . . . . ?
B12 B9 B10 B4 -136.9(4) . . . . ?
B3 B9 B10 B11 62.3(4) . . . . ?
B8 B9 B10 B11 -1.0(5) . . . . ?
B4 B9 B10 B11 99.5(4) . . . . ?
B12 B9 B10 B11 -37.4(3) . . . . ?
C2 B7 B11 B5 2.6(5) . . . . ?
B12 B7 B11 B5 99.8(4) . . . . ?
B8 B7 B11 B5 63.4(4) . . . . ?
B6 B7 B11 B5 -40.5(3) . . . . ?
C2 B7 B11 B12 -97.2(4) . . . . ?
B8 B7 B11 B12 -36.4(3) . . . . ?
B6 B7 B11 B12 -140.2(4) . . . . ?
C2 B7 B11 B10 -60.1(4) . . . . ?
B12 B7 B11 B10 37.1(3) . . . . ?
B8 B7 B11 B10 0.7(5) . . . . ?
B6 B7 B11 B10 -103.2(4) . . . . ?
C2 B7 B11 B6 43.0(3) . . . . ?
B12 B7 B11 B6 140.2(4) . . . . ?
B8 B7 B11 B6 103.9(4) . . . . ?
C1 B5 B11 B7 -1.3(4) . . . . ?
B10 B5 B11 B7 -100.2(4) . . . . ?
B4 B5 B11 B7 -62.4(4) . . . . ?
B6 B5 B11 B7 40.8(3) . . . . ?
C1 B5 B11 B12 61.7(4) . . . . ?
B10 B5 B11 B12 -37.2(3) . . . . ?
B4 B5 B11 B12 0.7(5) . . . . ?
B6 B5 B11 B12 103.8(4) . . . . ?
C1 B5 B11 B10 98.9(4) . . . . ?
B4 B5 B11 B10 37.8(3) . . . . ?
B6 B5 B11 B10 141.0(4) . . . . ?
C1 B5 B11 B6 -42.1(3) . . . . ?
B10 B5 B11 B6 -141.0(4) . . . . ?
B4 B5 B11 B6 -103.1(4) . . . . ?
B5 B10 B11 B7 100.3(4) . . . . ?
B12 B10 B11 B7 -37.4(3) . . . . ?
B4 B10 B11 B7 63.3(4) . . . . ?
B9 B10 B11 B7 0.2(5) . . . . ?
B12 B10 B11 B5 -137.7(4) . . . . ?
B4 B10 B11 B5 -37.0(3) . . . . ?
B9 B10 B11 B5 -100.1(4) . . . . ?
B5 B10 B11 B12 137.7(4) . . . . ?
B4 B10 B11 B12 100.7(4) . . . . ?
B9 B10 B11 B12 37.6(3) . . . . ?
B5 B10 B11 B6 35.6(3) . . . . ?
B12 B10 B11 B6 -102.1(4) . . . . ?
B4 B10 B11 B6 -1.4(5) . . . . ?
B9 B10 B11 B6 -64.6(4) . . . . ?
C1 B6 B11 B7 -94.7(3) . . . . ?
C2 B6 B11 B7 -39.0(3) . . . . ?
B5 B6 B11 B7 -134.6(3) . . . . ?
Ir1 B6 B11 B7 120.2(6) . . . . ?
C1 B6 B11 B5 39.9(3) . . . . ?
C2 B6 B11 B5 95.6(3) . . . . ?
B7 B6 B11 B5 134.6(3) . . . . ?
Ir1 B6 B11 B5 -105.2(6) . . . . ?
C1 B6 B11 B12 -58.6(4) . . . . ?
C2 B6 B11 B12 -3.0(4) . . . . ?
B5 B6 B11 B12 -98.5(4) . . . . ?
B7 B6 B11 B12 36.1(3) . . . . ?
Ir1 B6 B11 B12 156.3(5) . . . . ?
C1 B6 B11 B10 4.8(4) . . . . ?
C2 B6 B11 B10 60.4(4) . . . . ?
B5 B6 B11 B10 -35.2(3) . . . . ?
B7 B6 B11 B10 99.4(4) . . . . ?
Ir1 B6 B11 B10 -140.4(5) . . . . ?
C2 B8 B12 B10 -61.6(4) . . . . ?
B3 B8 B12 B10 -0.1(5) . . . . ?
B9 B8 B12 B10 37.3(3) . . . . ?
B7 B8 B12 B10 -100.5(4) . . . . ?
C2 B8 B12 B7 38.9(3) . . . . ?
B3 B8 B12 B7 100.5(4) . . . . ?
B9 B8 B12 B7 137.8(4) . . . . ?
C2 B8 B12 B11 2.5(5) . . . . ?
B3 B8 B12 B11 64.1(5) . . . . ?
B9 B8 B12 B11 101.4(4) . . . . ?
B7 B8 B12 B11 -36.4(3) . . . . ?
C2 B8 B12 B9 -98.9(4) . . . . ?
B3 B8 B12 B9 -37.3(3) . . . . ?
B7 B8 B12 B9 -137.8(4) . . . . ?
B5 B10 B12 B8 64.0(4) . . . . ?
B4 B10 B12 B8 1.0(5) . . . . ?
B9 B10 B12 B8 -37.2(3) . . . . ?
B11 B10 B12 B8 101.3(4) . . . . ?
B5 B10 B12 B7 -0.1(5) . . . . ?
B4 B10 B12 B7 -63.1(4) . . . . ?
B9 B10 B12 B7 -101.3(4) . . . . ?
B11 B10 B12 B7 37.2(3) . . . . ?
B5 B10 B12 B11 -37.3(3) . . . . ?
B4 B10 B12 B11 -100.3(4) . . . . ?
B9 B10 B12 B11 -138.5(4) . . . . ?
B5 B10 B12 B9 101.2(4) . . . . ?
B4 B10 B12 B9 38.2(3) . . . . ?
B11 B10 B12 B9 138.5(4) . . . . ?
C2 B7 B12 B8 -39.2(3) . . . . ?
B11 B7 B12 B8 -139.1(4) . . . . ?
B6 B7 B12 B8 -102.7(4) . . . . ?
C2 B7 B12 B10 62.2(4) . . . . ?
B11 B7 B12 B10 -37.8(3) . . . . ?
B8 B7 B12 B10 101.4(4) . . . . ?
B6 B7 B12 B10 -1.3(5) . . . . ?
C2 B7 B12 B11 99.9(3) . . . . ?
B8 B7 B12 B11 139.1(4) . . . . ?
B6 B7 B12 B11 36.5(3) . . . . ?
C2 B7 B12 B9 -1.5(4) . . . . ?
B11 B7 B12 B9 -101.4(4) . . . . ?
B8 B7 B12 B9 37.7(3) . . . . ?
B6 B7 B12 B9 -64.9(4) . . . . ?
B7 B11 B12 B8 37.0(3) . . . . ?
B5 B11 B12 B8 -63.6(5) . . . . ?
B10 B11 B12 B8 -101.0(4) . . . . ?
B6 B11 B12 B8 0.4(5) . . . . ?
B7 B11 B12 B10 137.9(4) . . . . ?
B5 B11 B12 B10 37.3(3) . . . . ?
B6 B11 B12 B10 101.4(4) . . . . ?
B5 B11 B12 B7 -100.6(4) . . . . ?
B10 B11 B12 B7 -137.9(4) . . . . ?
B6 B11 B12 B7 -36.6(3) . . . . ?
B7 B11 B12 B9 100.6(4) . . . . ?
B5 B11 B12 B9 0.0(5) . . . . ?
B10 B11 B12 B9 -37.4(4) . . . . ?
B6 B11 B12 B9 64.0(5) . . . . ?
B3 B9 B12 B8 37.3(3) . . . . ?
B4 B9 B12 B8 100.3(4) . . . . ?
B10 B9 B12 B8 138.5(4) . . . . ?
B3 B9 B12 B10 -101.2(4) . . . . ?
B8 B9 B12 B10 -138.5(4) . . . . ?
B4 B9 B12 B10 -38.1(3) . . . . ?
B3 B9 B12 B7 -0.8(5) . . . . ?
B8 B9 B12 B7 -38.1(3) . . . . ?
B4 B9 B12 B7 62.2(4) . . . . ?
B10 B9 B12 B7 100.4(4) . . . . ?
B3 B9 B12 B11 -63.7(5) . . . . ?
B8 B9 B12 B11 -100.9(4) . . . . ?
B4 B9 B12 B11 -0.6(5) . . . . ?
B10 B9 B12 B11 37.5(4) . . . . ?
Ir1 O1 C3 C4 -54.7(3) . . . . ?
Ir1 O1 C3 C1 62.4(3) . . . . ?
C2 C1 C3 O1 26.6(4) . . . . ?
B5 C1 C3 O1 -109.2(4) . . . . ?
B4 C1 C3 O1 170.5(4) . . . . ?
B3 C1 C3 O1 94.6(4) . . . . ?
B6 C1 C3 O1 -40.9(4) . . . . ?
C2 C1 C3 C4 143.4(3) . . . . ?
B5 C1 C3 C4 7.6(5) . . . . ?
B4 C1 C3 C4 -72.6(5) . . . . ?
B3 C1 C3 C4 -148.5(4) . . . . ?
B6 C1 C3 C4 76.0(4) . . . . ?
C8 N1 C4 C5 0.9(6) . . . . ?
Ir1 N1 C4 C5 176.9(3) . . . . ?
C8 N1 C4 C3 -177.4(4) . . . . ?
Ir1 N1 C4 C3 -1.4(4) . . . . ?
O1 C3 C4 N1 37.8(5) . . . . ?
C1 C3 C4 N1 -79.8(4) . . . . ?
O1 C3 C4 C5 -140.4(4) . . . . ?
C1 C3 C4 C5 102.1(5) . . . . ?
N1 C4 C5 C6 0.4(7) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C4 C5 C6 C7 -2.3(8) . . . . ?
C5 C6 C7 C8 3.1(8) . . . . ?
C4 N1 C8 C7 -0.1(6) . . . . ?
Ir1 N1 C8 C7 -175.5(4) . . . . ?
C6 C7 C8 N1 -1.9(8) . . . . ?
C13 C9 C10 C11 -3.2(5) . . . . ?
C14 C9 C10 C11 -173.2(4) . . . . ?
Ir1 C9 C10 C11 59.2(3) . . . . ?
C13 C9 C10 C15 175.5(4) . . . . ?
C14 C9 C10 C15 5.5(7) . . . . ?
Ir1 C9 C10 C15 -122.1(5) . . . . ?
C13 C9 C10 Ir1 -62.4(3) . . . . ?
C14 C9 C10 Ir1 127.6(4) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C15 C10 C11 C12 -178.5(4) . . . . ?
Ir1 C10 C11 C12 57.3(3) . . . . ?
C9 C10 C11 C16 -175.7(5) . . . . ?
C15 C10 C11 C16 5.6(8) . . . . ?
Ir1 C10 C11 C16 -118.6(5) . . . . ?
C9 C10 C11 Ir1 -57.1(3) . . . . ?
C15 C10 C11 Ir1 124.2(5) . . . . ?
C10 C11 C12 C13 2.9(5) . . . . ?
C16 C11 C12 C13 178.8(4) . . . . ?
Ir1 C11 C12 C13 64.4(3) . . . . ?
C10 C11 C12 C17 172.7(4) . . . . ?
C16 C11 C12 C17 -11.4(7) . . . . ?
Ir1 C11 C12 C17 -125.8(4) . . . . ?
C10 C11 C12 Ir1 -61.5(3) . . . . ?
C16 C11 C12 Ir1 114.5(5) . . . . ?
C10 C9 C13 C12 5.0(5) . . . . ?
C14 C9 C13 C12 175.2(4) . . . . ?
Ir1 C9 C13 C12 -60.7(3) . . . . ?
C10 C9 C13 C18 -169.4(4) . . . . ?
C14 C9 C13 C18 0.9(7) . . . . ?
Ir1 C9 C13 C18 125.0(4) . . . . ?
C10 C9 C13 Ir1 65.6(3) . . . . ?
C14 C9 C13 Ir1 -124.1(4) . . . . ?
C11 C12 C13 C9 -4.8(5) . . . . ?
C17 C12 C13 C9 -174.5(4) . . . . ?
Ir1 C12 C13 C9 61.9(3) . . . . ?
C11 C12 C13 C18 169.6(4) . . . . ?
C17 C12 C13 C18 -0.2(7) . . . . ?
Ir1 C12 C13 C18 -123.7(4) . . . . ?
C11 C12 C13 Ir1 -66.7(3) . . . . ?
C17 C12 C13 Ir1 123.5(5) . . . . ?

_refine_diff_density_max         1.544
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1858934'
_audit_update_record             
;
2018-08-19 deposited with the CCDC.
2018-09-03 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            'C23 H41 B10 Ir2 O'
_chemical_formula_weight         826.06

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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.509(4)
_cell_length_b                   13.941(4)
_cell_length_c                   18.125(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2907.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9500
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    9.160
_shelx_estimated_absorpt_T_min   0.142
_shelx_estimated_absorpt_T_max   0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(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            20797
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.843
_diffrn_reflns_theta_max         27.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6736
_reflns_number_gt                5779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component perfect inversion twin. 
 In asymmetric unit of this data, 7 ISOR instructions were 
 used to restrain carborane ligand and Cp* fragments so that 
 there were 42 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as a perfect inversion twin. 
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6736
_refine_ls_number_parameters     335
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.55840(4) 0.50690(4) 1.06818(3) 0.02297(17) Uani 1 1 d . . . . .
Ir2 Ir 0.55267(4) 0.50889(4) 0.91354(3) 0.02122(17) Uani 1 1 d . . . . .
O1 O 0.5723(8) 0.3960(6) 0.9894(6) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.3639(11) 0.3864(9) 0.9931(10) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.3831(11) 0.4896(12) 1.0448(7) 0.028(3) Uani 1 1 d . U . . .
B3 B 0.3803(12) 0.4936(13) 0.9414(8) 0.024(3) Uani 1 1 d . U . . .
B4 B 0.2816(13) 0.3974(13) 0.9193(11) 0.030(4) Uani 1 1 d . . . . .
H4 H 0.2979 0.3586 0.8668 0.036 Uiso 1 1 calc R U . . .
B5 B 0.2319(14) 0.3324(13) 0.9938(12) 0.039(4) Uani 1 1 d . . . . .
H5 H 0.2162 0.2538 0.9925 0.047 Uiso 1 1 calc R U . . .
B6 B 0.2901(13) 0.3940(12) 1.0699(9) 0.025(3) Uani 1 1 d . . . . .
H6 H 0.3115 0.3528 1.1205 0.030 Uiso 1 1 calc R U . . .
B7 B 0.2386(12) 0.5108(14) 1.0775(10) 0.033(4) Uani 1 1 d . . . . .
H7 H 0.2252 0.5488 1.1306 0.040 Uiso 1 1 calc R U . . .
B8 B 0.2859(13) 0.5695(11) 0.9956(11) 0.029(4) Uani 1 1 d . . . . .
H8 H 0.3010 0.6482 0.9953 0.035 Uiso 1 1 calc R U . . .
B9 B 0.2291(13) 0.5133(15) 0.9189(13) 0.042(5) Uani 1 1 d . . . . .
H9 H 0.2082 0.5539 0.8679 0.050 Uiso 1 1 calc R U . . .
B10 B 0.1406(15) 0.4154(15) 0.9488(12) 0.040(5) Uani 1 1 d . . . . .
H10 H 0.0630 0.3916 0.9174 0.048 Uiso 1 1 calc R U . . .
B11 B 0.1454(15) 0.4137(14) 1.0458(12) 0.038(4) Uani 1 1 d . . . . .
H11 H 0.0706 0.3885 1.0793 0.045 Uiso 1 1 calc R U . . .
B12 B 0.1427(13) 0.5227(13) 0.9995(12) 0.039(4) Uani 1 1 d . . . . .
H12 H 0.0647 0.5693 1.0022 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4752(11) 0.3301(9) 0.9909(10) 0.030(3) Uani 1 1 d . . . . .
H3A H 0.4806 0.2888 1.0346 0.037 Uiso 1 1 calc R U . . .
H3B H 0.4767 0.2892 0.9470 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7257(12) 0.4887(12) 1.1350(8) 0.033(3) Uani 1 1 d . . . . .
C5 C 0.7098(15) 0.5848(12) 1.1232(10) 0.039(4) Uani 1 1 d . . . . .
C6 C 0.5983(16) 0.6150(14) 1.1473(12) 0.049(5) Uani 1 1 d . . . . .
C7 C 0.5480(16) 0.535(2) 1.1830(13) 0.071(7) Uani 1 1 d . U . . .
C8 C 0.6279(17) 0.4518(14) 1.1725(12) 0.052(5) Uani 1 1 d . . . . .
C9 C 0.8292(18) 0.4297(16) 1.1122(14) 0.065(6) Uani 1 1 d . . . . .
H9A H 0.8484 0.4435 1.0612 0.098 Uiso 1 1 calc R U . . .
H9B H 0.8111 0.3621 1.1174 0.098 Uiso 1 1 calc R U . . .
H9C H 0.8950 0.4455 1.1434 0.098 Uiso 1 1 calc R U . . .
C10 C 0.796(2) 0.6541(16) 1.0834(14) 0.081(8) Uani 1 1 d . U . . .
H10A H 0.8243 0.7014 1.1183 0.122 Uiso 1 1 calc R U . . .
H10B H 0.7562 0.6863 1.0432 0.122 Uiso 1 1 calc R U . . .
H10C H 0.8609 0.6177 1.0640 0.122 Uiso 1 1 calc R U . . .
C11 C 0.551(2) 0.7116(17) 1.1527(17) 0.105(11) Uani 1 1 d . U . . .
H11A H 0.5918 0.7466 1.1910 0.158 Uiso 1 1 calc R U . . .
H11B H 0.4690 0.7082 1.1648 0.158 Uiso 1 1 calc R U . . .
H11C H 0.5608 0.7443 1.1059 0.158 Uiso 1 1 calc R U . . .
C12 C 0.4409(19) 0.524(3) 1.2297(17) 0.119(12) Uani 1 1 d . U . . .
H12A H 0.4628 0.5215 1.2813 0.178 Uiso 1 1 calc R U . . .
H12B H 0.4005 0.4657 1.2163 0.178 Uiso 1 1 calc R U . . .
H12C H 0.3901 0.5788 1.2216 0.178 Uiso 1 1 calc R U . . .
C13 C 0.615(3) 0.3480(17) 1.1972(15) 0.096(9) Uani 1 1 d . U . . .
H13A H 0.6521 0.3062 1.1613 0.144 Uiso 1 1 calc R U . . .
H13B H 0.5337 0.3320 1.2012 0.144 Uiso 1 1 calc R U . . .
H13C H 0.6525 0.3398 1.2448 0.144 Uiso 1 1 calc R U . . .
C14 C 0.5394(13) 0.5780(11) 0.8073(9) 0.031(3) Uani 1 1 d . . . . .
C15 C 0.6339(15) 0.6195(12) 0.8491(9) 0.035(4) Uani 1 1 d . . . . .
C16 C 0.7223(13) 0.5478(13) 0.8557(9) 0.038(4) Uani 1 1 d . . . . .
C17 C 0.6783(15) 0.4616(12) 0.8282(10) 0.041(4) Uani 1 1 d . . . . .
C18 C 0.5670(16) 0.4768(12) 0.7954(10) 0.042(4) Uani 1 1 d . . . . .
C19 C 0.4355(15) 0.6312(12) 0.7786(10) 0.046(4) Uani 1 1 d . . . . .
H19A H 0.4540 0.6593 0.7311 0.069 Uiso 1 1 calc R U . . .
H19B H 0.4145 0.6815 0.8130 0.069 Uiso 1 1 calc R U . . .
H19C H 0.3709 0.5871 0.7731 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6457(19) 0.7236(12) 0.8682(12) 0.059(6) Uani 1 1 d . . . . .
H20A H 0.7136 0.7327 0.8992 0.089 Uiso 1 1 calc R U . . .
H20B H 0.5769 0.7447 0.8944 0.089 Uiso 1 1 calc R U . . .
H20C H 0.6544 0.7608 0.8233 0.089 Uiso 1 1 calc R U . . .
C21 C 0.8409(17) 0.560(2) 0.8917(15) 0.081(8) Uani 1 1 d . . . . .
H21A H 0.8438 0.5221 0.9368 0.121 Uiso 1 1 calc R U . . .
H21B H 0.8539 0.6266 0.9031 0.121 Uiso 1 1 calc R U . . .
H21C H 0.9007 0.5373 0.8581 0.121 Uiso 1 1 calc R U . . .
C22 C 0.7385(19) 0.3645(15) 0.8277(14) 0.072(7) Uani 1 1 d . . . . .
H22A H 0.8031 0.3655 0.8621 0.107 Uiso 1 1 calc R U . . .
H22B H 0.7671 0.3510 0.7785 0.107 Uiso 1 1 calc R U . . .
H22C H 0.6836 0.3152 0.8423 0.107 Uiso 1 1 calc R U . . .
C23 C 0.497(2) 0.4109(14) 0.7531(11) 0.059(5) Uani 1 1 d . . . . .
H23A H 0.5084 0.4225 0.7009 0.089 Uiso 1 1 calc R U . . .
H23B H 0.4154 0.4202 0.7653 0.089 Uiso 1 1 calc R U . . .
H23C H 0.5191 0.3455 0.7647 0.089 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 C2 2.076(13) . ?
Ir1 O1 2.111(11) . ?
Ir1 C7 2.12(2) . ?
Ir1 C6 2.130(18) . ?
Ir1 C8 2.191(19) . ?
Ir1 C5 2.283(16) . ?
Ir1 C4 2.289(14) . ?
Ir1 Ir2 2.8036(11) . ?
Ir2 B3 2.058(13) . ?
Ir2 O1 2.101(10) . ?
Ir2 C15 2.148(15) . ?
Ir2 C14 2.160(16) . ?
Ir2 C18 2.193(18) . ?
Ir2 C17 2.217(15) . ?
Ir2 C16 2.281(16) . ?
O1 C3 1.447(15) . ?
C1 C3 1.503(17) . ?
C1 B6 1.63(2) . ?
C1 B4 1.65(2) . ?
C1 B5 1.70(2) . ?
C1 C2 1.732(19) . ?
C1 B3 1.77(2) . ?
C2 B6 1.77(2) . ?
C2 B7 1.79(2) . ?
C2 B8 1.81(2) . ?
C2 B3 1.88(2) . ?
B3 B4 1.80(2) . ?
B3 B8 1.81(2) . ?
B3 B9 1.81(2) . ?
B4 B5 1.72(3) . ?
B4 B9 1.73(3) . ?
B4 B10 1.73(2) . ?
B5 B6 1.76(3) . ?
B5 B10 1.76(3) . ?
B5 B11 1.78(3) . ?
B6 B7 1.74(3) . ?
B6 B11 1.74(2) . ?
B7 B8 1.78(3) . ?
B7 B12 1.80(3) . ?
B7 B11 1.82(3) . ?
B8 B9 1.73(3) . ?
B8 B12 1.77(2) . ?
B9 B12 1.77(3) . ?
B9 B10 1.79(3) . ?
B10 B12 1.75(3) . ?
B10 B11 1.76(3) . ?
B11 B12 1.74(3) . ?
C4 C5 1.37(2) . ?
C4 C8 1.41(2) . ?
C4 C9 1.51(2) . ?
C5 C6 1.42(2) . ?
C5 C10 1.56(3) . ?
C6 C7 1.42(3) . ?
C6 C11 1.46(3) . ?
C7 C8 1.49(3) . ?
C7 C12 1.50(3) . ?
C8 C13 1.52(3) . ?
C14 C15 1.45(2) . ?
C14 C18 1.46(2) . ?
C14 C19 1.50(2) . ?
C15 C16 1.43(2) . ?
C15 C20 1.50(2) . ?
C16 C17 1.40(2) . ?
C16 C21 1.52(3) . ?
C17 C18 1.43(2) . ?
C17 C22 1.52(2) . ?
C18 C23 1.45(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir1 O1 81.4(4) . . ?
C2 Ir1 C7 99.6(6) . . ?
O1 Ir1 C7 143.3(8) . . ?
C2 Ir1 C6 115.4(6) . . ?
O1 Ir1 C6 163.2(6) . . ?
C7 Ir1 C6 39.0(9) . . ?
C2 Ir1 C8 119.4(6) . . ?
O1 Ir1 C8 107.4(7) . . ?
C7 Ir1 C8 40.4(9) . . ?
C6 Ir1 C8 65.7(8) . . ?
C2 Ir1 C5 152.4(6) . . ?
O1 Ir1 C5 125.9(5) . . ?
C7 Ir1 C5 61.8(7) . . ?
C6 Ir1 C5 37.3(6) . . ?
C8 Ir1 C5 60.7(7) . . ?
C2 Ir1 C4 155.9(6) . . ?
O1 Ir1 C4 102.3(5) . . ?
C7 Ir1 C4 63.2(6) . . ?
C6 Ir1 C4 62.7(6) . . ?
C8 Ir1 C4 36.6(6) . . ?
C5 Ir1 C4 34.9(6) . . ?
C2 Ir1 Ir2 77.0(4) . . ?
O1 Ir1 Ir2 48.1(3) . . ?
C7 Ir1 Ir2 168.0(8) . . ?
C6 Ir1 Ir2 132.1(6) . . ?
C8 Ir1 Ir2 151.0(6) . . ?
C5 Ir1 Ir2 116.7(5) . . ?
C4 Ir1 Ir2 123.4(4) . . ?
B3 Ir2 O1 82.3(6) . . ?
B3 Ir2 C15 128.8(7) . . ?
O1 Ir2 C15 147.8(5) . . ?
B3 Ir2 C14 101.4(6) . . ?
O1 Ir2 C14 157.7(5) . . ?
C15 Ir2 C14 39.2(6) . . ?
B3 Ir2 C18 106.9(6) . . ?
O1 Ir2 C18 118.5(5) . . ?
C15 Ir2 C18 65.3(6) . . ?
C14 Ir2 C18 39.2(6) . . ?
B3 Ir2 C17 140.2(7) . . ?
O1 Ir2 C17 99.4(5) . . ?
C15 Ir2 C17 63.3(6) . . ?
C14 Ir2 C17 63.7(6) . . ?
C18 Ir2 C17 37.8(7) . . ?
B3 Ir2 C16 164.2(6) . . ?
O1 Ir2 C16 112.8(5) . . ?
C15 Ir2 C16 37.5(6) . . ?
C14 Ir2 C16 62.9(6) . . ?
C18 Ir2 C16 62.3(6) . . ?
C17 Ir2 C16 36.1(6) . . ?
B3 Ir2 Ir1 77.1(4) . . ?
O1 Ir2 Ir1 48.4(3) . . ?
C15 Ir2 Ir1 122.7(4) . . ?
C14 Ir2 Ir1 153.9(4) . . ?
C18 Ir2 Ir1 166.4(5) . . ?
C17 Ir2 Ir1 132.8(5) . . ?
C16 Ir2 Ir1 116.2(4) . . ?
C3 O1 Ir2 114.0(8) . . ?
C3 O1 Ir1 113.2(8) . . ?
Ir2 O1 Ir1 83.4(3) . . ?
C3 C1 B6 119.9(14) . . ?
C3 C1 B4 121.2(14) . . ?
B6 C1 B4 112.8(11) . . ?
C3 C1 B5 122.1(11) . . ?
B6 C1 B5 63.7(11) . . ?
B4 C1 B5 62.1(11) . . ?
C3 C1 C2 109.9(11) . . ?
B6 C1 C2 63.3(9) . . ?
B4 C1 C2 115.8(11) . . ?
B5 C1 C2 118.6(12) . . ?
C3 C1 B3 109.6(10) . . ?
B6 C1 B3 116.8(10) . . ?
B4 C1 B3 63.5(9) . . ?
B5 C1 B3 118.3(12) . . ?
C2 C1 B3 64.7(8) . . ?
C1 C2 B6 55.7(9) . . ?
C1 C2 B7 101.4(10) . . ?
B6 C2 B7 58.5(9) . . ?
C1 C2 B8 99.5(10) . . ?
B6 C2 B8 102.5(10) . . ?
B7 C2 B8 59.2(9) . . ?
C1 C2 B3 58.7(9) . . ?
B6 C2 B3 105.6(10) . . ?
B7 C2 B3 108.0(9) . . ?
B8 C2 B3 58.7(9) . . ?
C1 C2 Ir1 109.3(8) . . ?
B6 C2 Ir1 128.5(10) . . ?
B7 C2 Ir1 144.8(9) . . ?
B8 C2 Ir1 129.0(10) . . ?
B3 C2 Ir1 102.5(7) . . ?
C1 B3 B4 54.8(9) . . ?
C1 B3 B8 98.2(10) . . ?
B4 B3 B8 100.2(10) . . ?
C1 B3 B9 98.3(11) . . ?
B4 B3 B9 57.1(9) . . ?
B8 B3 B9 57.0(10) . . ?
C1 B3 C2 56.6(9) . . ?
B4 B3 C2 102.2(12) . . ?
B8 B3 C2 58.9(8) . . ?
B9 B3 C2 104.2(10) . . ?
C1 B3 Ir2 108.6(9) . . ?
B4 B3 Ir2 129.1(10) . . ?
B8 B3 Ir2 130.7(10) . . ?
B9 B3 Ir2 148.9(12) . . ?
C2 B3 Ir2 103.4(7) . . ?
C1 B4 B5 60.4(11) . . ?
C1 B4 B9 107.0(13) . . ?
B5 B4 B9 112.3(13) . . ?
C1 B4 B10 107.6(14) . . ?
B5 B4 B10 61.5(11) . . ?
B9 B4 B10 62.3(11) . . ?
C1 B4 B3 61.7(9) . . ?
B5 B4 B3 115.3(14) . . ?
B9 B4 B3 61.7(9) . . ?
B10 B4 B3 114.5(13) . . ?
C1 B5 B4 57.5(9) . . ?
C1 B5 B6 56.5(9) . . ?
B4 B5 B6 103.3(11) . . ?
C1 B5 B10 103.8(12) . . ?
B4 B5 B10 59.4(10) . . ?
B6 B5 B10 105.6(13) . . ?
C1 B5 B11 102.9(12) . . ?
B4 B5 B11 105.4(13) . . ?
B6 B5 B11 59.1(11) . . ?
B10 B5 B11 59.5(11) . . ?
C1 B6 B7 107.8(12) . . ?
C1 B6 B11 107.1(13) . . ?
B7 B6 B11 63.0(10) . . ?
C1 B6 B5 59.9(9) . . ?
B7 B6 B5 112.9(13) . . ?
B11 B6 B5 61.1(10) . . ?
C1 B6 C2 61.0(8) . . ?
B7 B6 C2 61.4(9) . . ?
B11 B6 C2 113.3(13) . . ?
B5 B6 C2 113.4(12) . . ?
B6 B7 B8 105.1(11) . . ?
B6 B7 C2 60.2(9) . . ?
B8 B7 C2 61.1(9) . . ?
B6 B7 B12 103.5(12) . . ?
B8 B7 B12 59.4(10) . . ?
C2 B7 B12 108.9(12) . . ?
B6 B7 B11 58.6(10) . . ?
B8 B7 B11 105.1(13) . . ?
C2 B7 B11 108.7(12) . . ?
B12 B7 B11 57.3(10) . . ?
B9 B8 B12 60.8(10) . . ?
B9 B8 B7 110.3(12) . . ?
B12 B8 B7 60.9(10) . . ?
B9 B8 B3 61.5(10) . . ?
B12 B8 B3 111.3(12) . . ?
B7 B8 B3 111.6(11) . . ?
B9 B8 C2 110.6(11) . . ?
B12 B8 C2 109.1(12) . . ?
B7 B8 C2 59.7(9) . . ?
B3 B8 C2 62.4(8) . . ?
B8 B9 B4 106.8(13) . . ?
B8 B9 B12 60.9(11) . . ?
B4 B9 B12 105.2(14) . . ?
B8 B9 B10 108.5(14) . . ?
B4 B9 B10 58.9(10) . . ?
B12 B9 B10 59.1(10) . . ?
B8 B9 B3 61.5(9) . . ?
B4 B9 B3 61.2(9) . . ?
B12 B9 B3 111.4(14) . . ?
B10 B9 B3 111.3(13) . . ?
B4 B10 B12 105.8(12) . . ?
B4 B10 B11 106.1(14) . . ?
B12 B10 B11 59.3(11) . . ?
B4 B10 B5 59.2(11) . . ?
B12 B10 B5 108.0(14) . . ?
B11 B10 B5 60.7(12) . . ?
B4 B10 B9 58.8(10) . . ?
B12 B10 B9 60.0(11) . . ?
B11 B10 B9 107.3(14) . . ?
B5 B10 B9 107.6(11) . . ?
B12 B11 B6 106.0(12) . . ?
B12 B11 B10 60.2(12) . . ?
B6 B11 B10 106.4(13) . . ?
B12 B11 B5 108.1(14) . . ?
B6 B11 B5 59.8(10) . . ?
B10 B11 B5 59.8(12) . . ?
B12 B11 B7 60.8(11) . . ?
B6 B11 B7 58.3(10) . . ?
B10 B11 B7 108.8(14) . . ?
B5 B11 B7 108.1(12) . . ?
B11 B12 B10 60.5(12) . . ?
B11 B12 B9 108.9(13) . . ?
B10 B12 B9 60.9(11) . . ?
B11 B12 B8 109.0(12) . . ?
B10 B12 B8 107.8(12) . . ?
B9 B12 B8 58.2(10) . . ?
B11 B12 B7 61.9(11) . . ?
B10 B12 B7 109.9(13) . . ?
B9 B12 B7 107.3(11) . . ?
B8 B12 B7 59.7(10) . . ?
O1 C3 C1 109.0(10) . . ?
C5 C4 C8 109.0(16) . . ?
C5 C4 C9 126.6(17) . . ?
C8 C4 C9 124.4(18) . . ?
C5 C4 Ir1 72.3(10) . . ?
C8 C4 Ir1 67.9(9) . . ?
C9 C4 Ir1 125.5(12) . . ?
C4 C5 C6 111.3(17) . . ?
C4 C5 C10 126.4(18) . . ?
C6 C5 C10 122.2(18) . . ?
C4 C5 Ir1 72.8(9) . . ?
C6 C5 Ir1 65.5(9) . . ?
C10 C5 Ir1 125.3(13) . . ?
C7 C6 C5 106.0(17) . . ?
C7 C6 C11 123(2) . . ?
C5 C6 C11 129(2) . . ?
C7 C6 Ir1 70.2(11) . . ?
C5 C6 Ir1 77.2(10) . . ?
C11 C6 Ir1 128.3(15) . . ?
C6 C7 C8 107.5(15) . . ?
C6 C7 C12 132(2) . . ?
C8 C7 C12 120(3) . . ?
C6 C7 Ir1 70.9(13) . . ?
C8 C7 Ir1 72.4(11) . . ?
C12 C7 Ir1 125.5(16) . . ?
C4 C8 C7 105.8(17) . . ?
C4 C8 C13 124(2) . . ?
C7 C8 C13 130(2) . . ?
C4 C8 Ir1 75.5(10) . . ?
C7 C8 Ir1 67.3(11) . . ?
C13 C8 Ir1 123.6(16) . . ?
C15 C14 C18 107.4(15) . . ?
C15 C14 C19 125.7(15) . . ?
C18 C14 C19 126.8(16) . . ?
C15 C14 Ir2 70.0(9) . . ?
C18 C14 Ir2 71.6(10) . . ?
C19 C14 Ir2 125.9(11) . . ?
C16 C15 C14 107.5(14) . . ?
C16 C15 C20 126.3(17) . . ?
C14 C15 C20 125.2(17) . . ?
C16 C15 Ir2 76.3(9) . . ?
C14 C15 Ir2 70.8(9) . . ?
C20 C15 Ir2 127.5(12) . . ?
C17 C16 C15 108.2(13) . . ?
C17 C16 C21 124.8(18) . . ?
C15 C16 C21 126.8(19) . . ?
C17 C16 Ir2 69.4(9) . . ?
C15 C16 Ir2 66.2(8) . . ?
C21 C16 Ir2 126.6(13) . . ?
C16 C17 C18 110.3(14) . . ?
C16 C17 C22 127.1(18) . . ?
C18 C17 C22 122.6(19) . . ?
C16 C17 Ir2 74.4(10) . . ?
C18 C17 Ir2 70.2(9) . . ?
C22 C17 Ir2 124.5(12) . . ?
C17 C18 C23 129.0(17) . . ?
C17 C18 C14 106.1(15) . . ?
C23 C18 C14 124.7(18) . . ?
C17 C18 Ir2 72.0(10) . . ?
C23 C18 Ir2 127.3(14) . . ?
C14 C18 Ir2 69.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B6 -114.3(14) . . . . ?
B4 C1 C2 B6 103.8(13) . . . . ?
B5 C1 C2 B6 32.9(13) . . . . ?
B3 C1 C2 B6 142.7(11) . . . . ?
C3 C1 C2 B7 -152.7(12) . . . . ?
B6 C1 C2 B7 -38.4(11) . . . . ?
B4 C1 C2 B7 65.4(14) . . . . ?
B5 C1 C2 B7 -5.5(17) . . . . ?
B3 C1 C2 B7 104.3(11) . . . . ?
C3 C1 C2 B8 147.0(12) . . . . ?
B6 C1 C2 B8 -98.7(11) . . . . ?
B4 C1 C2 B8 5.1(14) . . . . ?
B5 C1 C2 B8 -65.8(16) . . . . ?
B3 C1 C2 B8 44.0(9) . . . . ?
C3 C1 C2 B3 103.0(12) . . . . ?
B6 C1 C2 B3 -142.7(11) . . . . ?
B4 C1 C2 B3 -39.0(11) . . . . ?
B5 C1 C2 B3 -109.8(14) . . . . ?
C3 C1 C2 Ir1 9.7(14) . . . . ?
B6 C1 C2 Ir1 124.1(11) . . . . ?
B4 C1 C2 Ir1 -132.2(10) . . . . ?
B5 C1 C2 Ir1 157.0(12) . . . . ?
B3 C1 C2 Ir1 -93.2(9) . . . . ?
C3 C1 B3 B4 115.9(14) . . . . ?
B6 C1 B3 B4 -103.4(13) . . . . ?
B5 C1 B3 B4 -30.4(13) . . . . ?
C2 C1 B3 B4 -140.8(10) . . . . ?
C3 C1 B3 B8 -147.3(12) . . . . ?
B6 C1 B3 B8 -6.6(14) . . . . ?
B4 C1 B3 B8 96.8(11) . . . . ?
B5 C1 B3 B8 66.3(15) . . . . ?
C2 C1 B3 B8 -44.0(9) . . . . ?
C3 C1 B3 B9 155.1(13) . . . . ?
B6 C1 B3 B9 -64.3(14) . . . . ?
B4 C1 B3 B9 39.2(11) . . . . ?
B5 C1 B3 B9 8.7(16) . . . . ?
C2 C1 B3 B9 -101.6(11) . . . . ?
C3 C1 B3 C2 -103.3(12) . . . . ?
B6 C1 B3 C2 37.3(11) . . . . ?
B4 C1 B3 C2 140.8(10) . . . . ?
B5 C1 B3 C2 110.3(14) . . . . ?
C3 C1 B3 Ir2 -9.3(14) . . . . ?
B6 C1 B3 Ir2 131.4(10) . . . . ?
B4 C1 B3 Ir2 -125.2(10) . . . . ?
B5 C1 B3 Ir2 -155.6(12) . . . . ?
C2 C1 B3 Ir2 94.0(8) . . . . ?
B6 C2 B3 C1 -31.3(9) . . . . ?
B7 C2 B3 C1 -92.6(13) . . . . ?
B8 C2 B3 C1 -126.6(10) . . . . ?
Ir1 C2 B3 C1 105.1(9) . . . . ?
C1 C2 B3 B4 31.9(9) . . . . ?
B6 C2 B3 B4 0.6(13) . . . . ?
B7 C2 B3 B4 -60.7(15) . . . . ?
B8 C2 B3 B4 -94.7(11) . . . . ?
Ir1 C2 B3 B4 137.0(8) . . . . ?
C1 C2 B3 B8 126.6(10) . . . . ?
B6 C2 B3 B8 95.3(11) . . . . ?
B7 C2 B3 B8 34.0(11) . . . . ?
Ir1 C2 B3 B8 -128.2(10) . . . . ?
C1 C2 B3 B9 90.7(12) . . . . ?
B6 C2 B3 B9 59.4(14) . . . . ?
B7 C2 B3 B9 -1.9(17) . . . . ?
B8 C2 B3 B9 -36.0(12) . . . . ?
Ir1 C2 B3 B9 -164.2(9) . . . . ?
C1 C2 B3 Ir2 -103.6(10) . . . . ?
B6 C2 B3 Ir2 -134.9(9) . . . . ?
B7 C2 B3 Ir2 163.8(9) . . . . ?
B8 C2 B3 Ir2 129.7(10) . . . . ?
Ir1 C2 B3 Ir2 1.5(12) . . . . ?
C3 C1 B4 B5 112.5(14) . . . . ?
B6 C1 B4 B5 -40.0(12) . . . . ?
C2 C1 B4 B5 -110.2(13) . . . . ?
B3 C1 B4 B5 -149.7(12) . . . . ?
C3 C1 B4 B9 -141.1(12) . . . . ?
B6 C1 B4 B9 66.5(14) . . . . ?
B5 C1 B4 B9 106.4(13) . . . . ?
C2 C1 B4 B9 -3.8(16) . . . . ?
B3 C1 B4 B9 -43.2(10) . . . . ?
C3 C1 B4 B10 153.2(13) . . . . ?
B6 C1 B4 B10 0.8(16) . . . . ?
B5 C1 B4 B10 40.8(12) . . . . ?
C2 C1 B4 B10 -69.5(16) . . . . ?
B3 C1 B4 B10 -108.9(14) . . . . ?
C3 C1 B4 B3 -97.9(13) . . . . ?
B6 C1 B4 B3 109.7(11) . . . . ?
B5 C1 B4 B3 149.7(12) . . . . ?
C2 C1 B4 B3 39.4(10) . . . . ?
B8 B3 B4 C1 -92.8(11) . . . . ?
B9 B3 B4 C1 -131.9(13) . . . . ?
C2 B3 B4 C1 -32.7(10) . . . . ?
Ir2 B3 B4 C1 86.0(14) . . . . ?
C1 B3 B4 B5 29.0(12) . . . . ?
B8 B3 B4 B5 -63.8(15) . . . . ?
B9 B3 B4 B5 -102.9(15) . . . . ?
C2 B3 B4 B5 -3.6(15) . . . . ?
Ir2 B3 B4 B5 115.1(14) . . . . ?
C1 B3 B4 B9 131.9(13) . . . . ?
B8 B3 B4 B9 39.1(12) . . . . ?
C2 B3 B4 B9 99.2(12) . . . . ?
Ir2 B3 B4 B9 -142.1(15) . . . . ?
C1 B3 B4 B10 97.6(16) . . . . ?
B8 B3 B4 B10 4.8(18) . . . . ?
B9 B3 B4 B10 -34.3(15) . . . . ?
C2 B3 B4 B10 64.9(17) . . . . ?
Ir2 B3 B4 B10 -176.4(13) . . . . ?
C3 C1 B5 B4 -111.1(17) . . . . ?
B6 C1 B5 B4 138.6(13) . . . . ?
C2 C1 B5 B4 105.8(14) . . . . ?
B3 C1 B5 B4 30.9(13) . . . . ?
C3 C1 B5 B6 110.3(17) . . . . ?
B4 C1 B5 B6 -138.6(13) . . . . ?
C2 C1 B5 B6 -32.8(13) . . . . ?
B3 C1 B5 B6 -107.8(13) . . . . ?
C3 C1 B5 B10 -150.0(16) . . . . ?
B6 C1 B5 B10 99.8(14) . . . . ?
B4 C1 B5 B10 -38.9(13) . . . . ?
C2 C1 B5 B10 67.0(18) . . . . ?
B3 C1 B5 B10 -8.0(18) . . . . ?
C3 C1 B5 B11 148.7(15) . . . . ?
B6 C1 B5 B11 38.4(13) . . . . ?
B4 C1 B5 B11 -100.2(14) . . . . ?
C2 C1 B5 B11 5.6(19) . . . . ?
B3 C1 B5 B11 -69.4(17) . . . . ?
B9 B4 B5 C1 -97.5(13) . . . . ?
B10 B4 B5 C1 -134.9(13) . . . . ?
B3 B4 B5 C1 -29.5(11) . . . . ?
C1 B4 B5 B6 34.5(10) . . . . ?
B9 B4 B5 B6 -63.0(15) . . . . ?
B10 B4 B5 B6 -100.4(13) . . . . ?
B3 B4 B5 B6 5.0(16) . . . . ?
C1 B4 B5 B10 134.9(13) . . . . ?
B9 B4 B5 B10 37.4(13) . . . . ?
B3 B4 B5 B10 105.4(14) . . . . ?
C1 B4 B5 B11 95.7(13) . . . . ?
B9 B4 B5 B11 -1.9(17) . . . . ?
B10 B4 B5 B11 -39.2(13) . . . . ?
B3 B4 B5 B11 66.2(16) . . . . ?
C3 C1 B6 B7 139.8(12) . . . . ?
B4 C1 B6 B7 -67.4(14) . . . . ?
B5 C1 B6 B7 -106.7(13) . . . . ?
C2 C1 B6 B7 41.2(10) . . . . ?
B3 C1 B6 B7 3.3(15) . . . . ?
C3 C1 B6 B11 -153.8(12) . . . . ?
B4 C1 B6 B11 -1.0(16) . . . . ?
B5 C1 B6 B11 -40.3(11) . . . . ?
C2 C1 B6 B11 107.6(13) . . . . ?
B3 C1 B6 B11 69.7(15) . . . . ?
C3 C1 B6 B5 -113.5(13) . . . . ?
B4 C1 B6 B5 39.3(12) . . . . ?
C2 C1 B6 B5 147.8(12) . . . . ?
B3 C1 B6 B5 110.0(13) . . . . ?
C3 C1 B6 C2 98.6(13) . . . . ?
B4 C1 B6 C2 -108.5(12) . . . . ?
B5 C1 B6 C2 -147.8(12) . . . . ?
B3 C1 B6 C2 -37.9(10) . . . . ?
B4 B5 B6 C1 -35.0(11) . . . . ?
B10 B5 B6 C1 -96.4(13) . . . . ?
B11 B5 B6 C1 -135.1(13) . . . . ?
C1 B5 B6 B7 97.9(12) . . . . ?
B4 B5 B6 B7 63.0(15) . . . . ?
B10 B5 B6 B7 1.5(16) . . . . ?
B11 B5 B6 B7 -37.2(12) . . . . ?
C1 B5 B6 B11 135.1(13) . . . . ?
B4 B5 B6 B11 100.1(13) . . . . ?
B10 B5 B6 B11 38.7(12) . . . . ?
C1 B5 B6 C2 30.5(11) . . . . ?
B4 B5 B6 C2 -4.5(16) . . . . ?
B10 B5 B6 C2 -65.9(14) . . . . ?
B11 B5 B6 C2 -104.6(14) . . . . ?
B7 C2 B6 C1 134.4(12) . . . . ?
B8 C2 B6 C1 93.1(11) . . . . ?
B3 C2 B6 C1 32.5(10) . . . . ?
Ir1 C2 B6 C1 -88.1(11) . . . . ?
C1 C2 B6 B7 -134.4(12) . . . . ?
B8 C2 B6 B7 -41.3(11) . . . . ?
B3 C2 B6 B7 -101.9(11) . . . . ?
Ir1 C2 B6 B7 137.4(12) . . . . ?
C1 C2 B6 B11 -97.3(14) . . . . ?
B7 C2 B6 B11 37.1(12) . . . . ?
B8 C2 B6 B11 -4.2(15) . . . . ?
B3 C2 B6 B11 -64.8(14) . . . . ?
Ir1 C2 B6 B11 174.6(10) . . . . ?
C1 C2 B6 B5 -30.1(11) . . . . ?
B7 C2 B6 B5 104.3(14) . . . . ?
B8 C2 B6 B5 63.0(14) . . . . ?
B3 C2 B6 B5 2.4(15) . . . . ?
Ir1 C2 B6 B5 -118.2(12) . . . . ?
C1 B6 B7 B8 1.9(14) . . . . ?
B11 B6 B7 B8 -98.7(13) . . . . ?
B5 B6 B7 B8 -62.2(14) . . . . ?
C2 B6 B7 B8 42.9(10) . . . . ?
C1 B6 B7 C2 -41.0(10) . . . . ?
B11 B6 B7 C2 -141.5(13) . . . . ?
B5 B6 B7 C2 -105.1(12) . . . . ?
C1 B6 B7 B12 63.3(13) . . . . ?
B11 B6 B7 B12 -37.2(11) . . . . ?
B5 B6 B7 B12 -0.8(15) . . . . ?
C2 B6 B7 B12 104.3(12) . . . . ?
C1 B6 B7 B11 100.5(14) . . . . ?
B5 B6 B7 B11 36.4(12) . . . . ?
C2 B6 B7 B11 141.5(13) . . . . ?
C1 C2 B7 B6 37.0(11) . . . . ?
B8 C2 B7 B6 131.4(12) . . . . ?
B3 C2 B7 B6 97.6(13) . . . . ?
Ir1 C2 B7 B6 -113(2) . . . . ?
C1 C2 B7 B8 -94.4(11) . . . . ?
B6 C2 B7 B8 -131.4(12) . . . . ?
B3 C2 B7 B8 -33.8(12) . . . . ?
Ir1 C2 B7 B8 115(2) . . . . ?
C1 C2 B7 B12 -58.1(15) . . . . ?
B6 C2 B7 B12 -95.0(13) . . . . ?
B8 C2 B7 B12 36.3(12) . . . . ?
B3 C2 B7 B12 2.5(17) . . . . ?
Ir1 C2 B7 B12 151.5(16) . . . . ?
C1 C2 B7 B11 2.9(15) . . . . ?
B6 C2 B7 B11 -34.1(12) . . . . ?
B8 C2 B7 B11 97.3(14) . . . . ?
B3 C2 B7 B11 63.4(17) . . . . ?
Ir1 C2 B7 B11 -147.6(17) . . . . ?
B6 B7 B8 B9 60.2(14) . . . . ?
C2 B7 B8 B9 102.6(12) . . . . ?
B12 B7 B8 B9 -36.8(12) . . . . ?
B11 B7 B8 B9 -0.8(15) . . . . ?
B6 B7 B8 B12 97.0(12) . . . . ?
C2 B7 B8 B12 139.4(12) . . . . ?
B11 B7 B8 B12 36.0(11) . . . . ?
B6 B7 B8 B3 -6.2(15) . . . . ?
C2 B7 B8 B3 36.2(10) . . . . ?
B12 B7 B8 B3 -103.2(13) . . . . ?
B11 B7 B8 B3 -67.2(14) . . . . ?
B6 B7 B8 C2 -42.4(10) . . . . ?
B12 B7 B8 C2 -139.4(12) . . . . ?
B11 B7 B8 C2 -103.4(12) . . . . ?
C1 B3 B8 B9 -94.7(12) . . . . ?
B4 B3 B8 B9 -39.1(12) . . . . ?
C2 B3 B8 B9 -137.2(13) . . . . ?
Ir2 B3 B8 B9 142.0(16) . . . . ?
C1 B3 B8 B12 -58.5(14) . . . . ?
B4 B3 B8 B12 -3.0(16) . . . . ?
B9 B3 B8 B12 36.1(13) . . . . ?
C2 B3 B8 B12 -101.1(14) . . . . ?
Ir2 B3 B8 B12 178.2(12) . . . . ?
C1 B3 B8 B7 7.5(13) . . . . ?
B4 B3 B8 B7 63.0(14) . . . . ?
B9 B3 B8 B7 102.1(13) . . . . ?
C2 B3 B8 B7 -35.1(11) . . . . ?
Ir2 B3 B8 B7 -115.8(13) . . . . ?
C1 B3 B8 C2 42.6(10) . . . . ?
B4 B3 B8 C2 98.1(13) . . . . ?
B9 B3 B8 C2 137.2(13) . . . . ?
Ir2 B3 B8 C2 -80.7(12) . . . . ?
C1 C2 B8 B9 -4.5(14) . . . . ?
B6 C2 B8 B9 -61.2(13) . . . . ?
B7 C2 B8 B9 -102.1(13) . . . . ?
B3 C2 B8 B9 39.6(12) . . . . ?
Ir1 C2 B8 B9 120.1(12) . . . . ?
C1 C2 B8 B12 60.6(14) . . . . ?
B6 C2 B8 B12 3.9(15) . . . . ?
B7 C2 B8 B12 -37.0(12) . . . . ?
B3 C2 B8 B12 104.7(14) . . . . ?
Ir1 C2 B8 B12 -174.9(10) . . . . ?
C1 C2 B8 B7 97.6(12) . . . . ?
B6 C2 B8 B7 40.9(10) . . . . ?
B3 C2 B8 B7 141.7(12) . . . . ?
Ir1 C2 B8 B7 -137.8(12) . . . . ?
C1 C2 B8 B3 -44.1(9) . . . . ?
B6 C2 B8 B3 -100.8(11) . . . . ?
B7 C2 B8 B3 -141.7(12) . . . . ?
Ir1 C2 B8 B3 80.5(11) . . . . ?
B12 B8 B9 B4 -98.4(13) . . . . ?
B7 B8 B9 B4 -61.5(15) . . . . ?
B3 B8 B9 B4 42.6(11) . . . . ?
C2 B8 B9 B4 2.7(16) . . . . ?
B7 B8 B9 B12 36.8(12) . . . . ?
B3 B8 B9 B12 141.0(13) . . . . ?
C2 B8 B9 B12 101.0(13) . . . . ?
B12 B8 B9 B10 -36.3(11) . . . . ?
B7 B8 B9 B10 0.5(16) . . . . ?
B3 B8 B9 B10 104.7(14) . . . . ?
C2 B8 B9 B10 64.8(15) . . . . ?
B12 B8 B9 B3 -141.0(13) . . . . ?
B7 B8 B9 B3 -104.2(12) . . . . ?
C2 B8 B9 B3 -40.0(12) . . . . ?
C1 B4 B9 B8 0.5(15) . . . . ?
B5 B4 B9 B8 64.9(15) . . . . ?
B10 B4 B9 B8 101.9(14) . . . . ?
B3 B4 B9 B8 -42.8(11) . . . . ?
C1 B4 B9 B12 -63.2(14) . . . . ?
B5 B4 B9 B12 1.2(16) . . . . ?
B10 B4 B9 B12 38.2(12) . . . . ?
B3 B4 B9 B12 -106.4(13) . . . . ?
C1 B4 B9 B10 -101.4(14) . . . . ?
B5 B4 B9 B10 -37.0(13) . . . . ?
B3 B4 B9 B10 -144.6(14) . . . . ?
C1 B4 B9 B3 43.3(10) . . . . ?
B5 B4 B9 B3 107.6(14) . . . . ?
B10 B4 B9 B3 144.6(14) . . . . ?
C1 B3 B9 B8 94.4(11) . . . . ?
B4 B3 B9 B8 132.3(14) . . . . ?
C2 B3 B9 B8 36.9(12) . . . . ?
Ir2 B3 B9 B8 -115(2) . . . . ?
C1 B3 B9 B4 -37.9(11) . . . . ?
B8 B3 B9 B4 -132.3(14) . . . . ?
C2 B3 B9 B4 -95.4(14) . . . . ?
Ir2 B3 B9 B4 112(2) . . . . ?
C1 B3 B9 B12 58.1(15) . . . . ?
B4 B3 B9 B12 96.1(15) . . . . ?
B8 B3 B9 B12 -36.2(13) . . . . ?
C2 B3 B9 B12 0.6(18) . . . . ?
Ir2 B3 B9 B12 -151.6(18) . . . . ?
C1 B3 B9 B10 -5.8(16) . . . . ?
B4 B3 B9 B10 32.1(13) . . . . ?
B8 B3 B9 B10 -100.2(16) . . . . ?
C2 B3 B9 B10 -63.3(17) . . . . ?
Ir2 B3 B9 B10 144.5(19) . . . . ?
C1 B4 B10 B12 61.6(17) . . . . ?
B5 B4 B10 B12 101.9(16) . . . . ?
B9 B4 B10 B12 -38.8(14) . . . . ?
B3 B4 B10 B12 -5(2) . . . . ?
C1 B4 B10 B11 -0.3(18) . . . . ?
B5 B4 B10 B11 40.0(14) . . . . ?
B9 B4 B10 B11 -100.7(15) . . . . ?
B3 B4 B10 B11 -66.7(19) . . . . ?
C1 B4 B10 B5 -40.3(12) . . . . ?
B9 B4 B10 B5 -140.7(15) . . . . ?
B3 B4 B10 B5 -106.6(16) . . . . ?
C1 B4 B10 B9 100.4(14) . . . . ?
B5 B4 B10 B9 140.7(15) . . . . ?
B3 B4 B10 B9 34.0(14) . . . . ?
C1 B5 B10 B4 38.0(12) . . . . ?
B6 B5 B10 B4 96.5(12) . . . . ?
B11 B5 B10 B4 135.0(14) . . . . ?
C1 B5 B10 B12 -60.1(17) . . . . ?
B4 B5 B10 B12 -98.0(14) . . . . ?
B6 B5 B10 B12 -1.5(16) . . . . ?
B11 B5 B10 B12 36.9(12) . . . . ?
C1 B5 B10 B11 -97.0(15) . . . . ?
B4 B5 B10 B11 -135.0(14) . . . . ?
B6 B5 B10 B11 -38.5(12) . . . . ?
C1 B5 B10 B9 3.3(19) . . . . ?
B4 B5 B10 B9 -34.7(13) . . . . ?
B6 B5 B10 B9 61.8(16) . . . . ?
B11 B5 B10 B9 100.3(15) . . . . ?
B8 B9 B10 B4 -98.8(13) . . . . ?
B12 B9 B10 B4 -135.9(14) . . . . ?
B3 B9 B10 B4 -33.0(13) . . . . ?
B8 B9 B10 B12 37.1(12) . . . . ?
B4 B9 B10 B12 135.9(14) . . . . ?
B3 B9 B10 B12 102.9(15) . . . . ?
B8 B9 B10 B11 -0.1(17) . . . . ?
B4 B9 B10 B11 98.8(15) . . . . ?
B12 B9 B10 B11 -37.1(12) . . . . ?
B3 B9 B10 B11 65.8(17) . . . . ?
B8 B9 B10 B5 -64.0(17) . . . . ?
B4 B9 B10 B5 34.8(14) . . . . ?
B12 B9 B10 B5 -101.1(15) . . . . ?
B3 B9 B10 B5 2(2) . . . . ?
C1 B6 B11 B12 -62.3(16) . . . . ?
B7 B6 B11 B12 39.4(13) . . . . ?
B5 B6 B11 B12 -102.0(15) . . . . ?
C2 B6 B11 B12 2.9(17) . . . . ?
C1 B6 B11 B10 0.7(17) . . . . ?
B7 B6 B11 B10 102.4(15) . . . . ?
B5 B6 B11 B10 -39.0(13) . . . . ?
C2 B6 B11 B10 65.9(17) . . . . ?
C1 B6 B11 B5 39.7(11) . . . . ?
B7 B6 B11 B5 141.3(13) . . . . ?
C2 B6 B11 B5 104.9(13) . . . . ?
C1 B6 B11 B7 -101.6(13) . . . . ?
B5 B6 B11 B7 -141.3(13) . . . . ?
C2 B6 B11 B7 -36.5(12) . . . . ?
B4 B10 B11 B12 99.1(13) . . . . ?
B5 B10 B11 B12 138.4(11) . . . . ?
B9 B10 B11 B12 37.5(11) . . . . ?
B4 B10 B11 B6 -0.2(19) . . . . ?
B12 B10 B11 B6 -99.3(14) . . . . ?
B5 B10 B11 B6 39.0(12) . . . . ?
B9 B10 B11 B6 -61.9(17) . . . . ?
B4 B10 B11 B5 -39.2(12) . . . . ?
B12 B10 B11 B5 -138.4(11) . . . . ?
B9 B10 B11 B5 -100.9(13) . . . . ?
B4 B10 B11 B7 61.2(17) . . . . ?
B12 B10 B11 B7 -37.9(12) . . . . ?
B5 B10 B11 B7 100.5(13) . . . . ?
B9 B10 B11 B7 -0.4(17) . . . . ?
C1 B5 B11 B12 61.2(17) . . . . ?
B4 B5 B11 B12 1.8(17) . . . . ?
B6 B5 B11 B12 98.3(14) . . . . ?
B10 B5 B11 B12 -37.4(12) . . . . ?
C1 B5 B11 B6 -37.1(12) . . . . ?
B4 B5 B11 B6 -96.6(12) . . . . ?
B10 B5 B11 B6 -135.7(13) . . . . ?
C1 B5 B11 B10 98.6(14) . . . . ?
B4 B5 B11 B10 39.2(13) . . . . ?
B6 B5 B11 B10 135.7(13) . . . . ?
C1 B5 B11 B7 -3.1(18) . . . . ?
B4 B5 B11 B7 -62.5(17) . . . . ?
B6 B5 B11 B7 34.0(12) . . . . ?
B10 B5 B11 B7 -101.7(15) . . . . ?
B6 B7 B11 B12 -135.7(13) . . . . ?
B8 B7 B11 B12 -36.9(11) . . . . ?
C2 B7 B11 B12 -100.9(13) . . . . ?
B8 B7 B11 B6 98.8(12) . . . . ?
C2 B7 B11 B6 34.7(12) . . . . ?
B12 B7 B11 B6 135.7(13) . . . . ?
B6 B7 B11 B10 -98.0(14) . . . . ?
B8 B7 B11 B10 0.7(16) . . . . ?
C2 B7 B11 B10 -63.3(16) . . . . ?
B12 B7 B11 B10 37.6(12) . . . . ?
B6 B7 B11 B5 -34.6(13) . . . . ?
B8 B7 B11 B5 64.1(16) . . . . ?
C2 B7 B11 B5 0.1(18) . . . . ?
B12 B7 B11 B5 101.1(15) . . . . ?
B6 B11 B12 B10 100.0(14) . . . . ?
B5 B11 B12 B10 37.2(12) . . . . ?
B7 B11 B12 B10 138.2(12) . . . . ?
B6 B11 B12 B9 61.7(16) . . . . ?
B10 B11 B12 B9 -38.3(12) . . . . ?
B5 B11 B12 B9 -1.1(17) . . . . ?
B7 B11 B12 B9 99.9(13) . . . . ?
B6 B11 B12 B8 -0.2(18) . . . . ?
B10 B11 B12 B8 -100.2(14) . . . . ?
B5 B11 B12 B8 -63.1(18) . . . . ?
B7 B11 B12 B8 38.0(12) . . . . ?
B6 B11 B12 B7 -38.2(12) . . . . ?
B10 B11 B12 B7 -138.2(12) . . . . ?
B5 B11 B12 B7 -101.1(13) . . . . ?
B4 B10 B12 B11 -99.7(15) . . . . ?
B5 B10 B12 B11 -37.5(12) . . . . ?
B9 B10 B12 B11 -137.9(13) . . . . ?
B4 B10 B12 B9 38.2(13) . . . . ?
B11 B10 B12 B9 137.9(13) . . . . ?
B5 B10 B12 B9 100.3(13) . . . . ?
B4 B10 B12 B8 2.5(19) . . . . ?
B11 B10 B12 B8 102.1(14) . . . . ?
B5 B10 B12 B8 64.6(17) . . . . ?
B9 B10 B12 B8 -35.7(12) . . . . ?
B4 B10 B12 B7 -61.0(18) . . . . ?
B11 B10 B12 B7 38.7(12) . . . . ?
B5 B10 B12 B7 1.1(17) . . . . ?
B9 B10 B12 B7 -99.2(13) . . . . ?
B8 B9 B12 B11 -101.0(14) . . . . ?
B4 B9 B12 B11 0.0(16) . . . . ?
B10 B9 B12 B11 38.1(13) . . . . ?
B3 B9 B12 B11 -64.6(17) . . . . ?
B8 B9 B12 B10 -139.2(13) . . . . ?
B4 B9 B12 B10 -38.1(12) . . . . ?
B3 B9 B12 B10 -102.7(15) . . . . ?
B4 B9 B12 B8 101.0(12) . . . . ?
B10 B9 B12 B8 139.2(13) . . . . ?
B3 B9 B12 B8 36.4(12) . . . . ?
B8 B9 B12 B7 -35.6(12) . . . . ?
B4 B9 B12 B7 65.5(15) . . . . ?
B10 B9 B12 B7 103.6(14) . . . . ?
B3 B9 B12 B7 0.9(18) . . . . ?
B9 B8 B12 B11 101.0(15) . . . . ?
B7 B8 B12 B11 -39.0(13) . . . . ?
B3 B8 B12 B11 64.6(17) . . . . ?
C2 B8 B12 B11 -2.4(18) . . . . ?
B9 B8 B12 B10 36.9(14) . . . . ?
B7 B8 B12 B10 -103.1(15) . . . . ?
B3 B8 B12 B10 0.5(18) . . . . ?
C2 B8 B12 B10 -66.5(17) . . . . ?
B7 B8 B12 B9 -140.0(13) . . . . ?
B3 B8 B12 B9 -36.4(13) . . . . ?
C2 B8 B12 B9 -103.4(13) . . . . ?
B9 B8 B12 B7 140.0(13) . . . . ?
B3 B8 B12 B7 103.5(13) . . . . ?
C2 B8 B12 B7 36.5(12) . . . . ?
B6 B7 B12 B11 37.8(11) . . . . ?
B8 B7 B12 B11 137.6(13) . . . . ?
C2 B7 B12 B11 100.6(14) . . . . ?
B6 B7 B12 B10 -0.2(15) . . . . ?
B8 B7 B12 B10 99.6(13) . . . . ?
C2 B7 B12 B10 62.5(16) . . . . ?
B11 B7 B12 B10 -38.1(12) . . . . ?
B6 B7 B12 B9 -64.8(14) . . . . ?
B8 B7 B12 B9 34.9(12) . . . . ?
C2 B7 B12 B9 -2.1(17) . . . . ?
B11 B7 B12 B9 -102.7(14) . . . . ?
B6 B7 B12 B8 -99.8(11) . . . . ?
C2 B7 B12 B8 -37.1(12) . . . . ?
B11 B7 B12 B8 -137.6(13) . . . . ?
Ir2 O1 C3 C1 -46.2(14) . . . . ?
Ir1 O1 C3 C1 47.0(14) . . . . ?
B6 C1 C3 O1 -105.2(14) . . . . ?
B4 C1 C3 O1 104.3(14) . . . . ?
B5 C1 C3 O1 178.9(16) . . . . ?
C2 C1 C3 O1 -35.2(16) . . . . ?
B3 C1 C3 O1 34.1(16) . . . . ?
C8 C4 C5 C6 -4(2) . . . . ?
C9 C4 C5 C6 175.6(16) . . . . ?
Ir1 C4 C5 C6 54.1(13) . . . . ?
C8 C4 C5 C10 -179.7(18) . . . . ?
C9 C4 C5 C10 0(3) . . . . ?
Ir1 C4 C5 C10 -121.5(18) . . . . ?
C8 C4 C5 Ir1 -58.2(12) . . . . ?
C9 C4 C5 Ir1 121.6(17) . . . . ?
C4 C5 C6 C7 6(2) . . . . ?
C10 C5 C6 C7 -177.7(18) . . . . ?
Ir1 C5 C6 C7 64.7(13) . . . . ?
C4 C5 C6 C11 172(2) . . . . ?
C10 C5 C6 C11 -12(3) . . . . ?
Ir1 C5 C6 C11 -129(2) . . . . ?
C4 C5 C6 Ir1 -58.3(13) . . . . ?
C10 C5 C6 Ir1 117.6(16) . . . . ?
C5 C6 C7 C8 -6(2) . . . . ?
C11 C6 C7 C8 -173.1(19) . . . . ?
Ir1 C6 C7 C8 63.5(14) . . . . ?
C5 C6 C7 C12 169(2) . . . . ?
C11 C6 C7 C12 2(4) . . . . ?
Ir1 C6 C7 C12 -121(3) . . . . ?
C5 C6 C7 Ir1 -69.6(13) . . . . ?
C11 C6 C7 Ir1 123(2) . . . . ?
C5 C4 C8 C7 0.2(19) . . . . ?
C9 C4 C8 C7 -179.6(16) . . . . ?
Ir1 C4 C8 C7 -60.8(12) . . . . ?
C5 C4 C8 C13 -178(2) . . . . ?
C9 C4 C8 C13 2(3) . . . . ?
Ir1 C4 C8 C13 121(2) . . . . ?
C5 C4 C8 Ir1 60.9(12) . . . . ?
C9 C4 C8 Ir1 -118.8(16) . . . . ?
C6 C7 C8 C4 4(2) . . . . ?
C12 C7 C8 C4 -172(2) . . . . ?
Ir1 C7 C8 C4 66.3(12) . . . . ?
C6 C7 C8 C13 -178(2) . . . . ?
C12 C7 C8 C13 6(3) . . . . ?
Ir1 C7 C8 C13 -116(2) . . . . ?
C6 C7 C8 Ir1 -62.6(15) . . . . ?
C12 C7 C8 Ir1 121(2) . . . . ?
C18 C14 C15 C16 5.9(18) . . . . ?
C19 C14 C15 C16 -171.5(15) . . . . ?
Ir2 C14 C15 C16 68.1(11) . . . . ?
C18 C14 C15 C20 174.9(16) . . . . ?
C19 C14 C15 C20 -3(3) . . . . ?
Ir2 C14 C15 C20 -122.9(17) . . . . ?
C18 C14 C15 Ir2 -62.2(12) . . . . ?
C19 C14 C15 Ir2 120.4(16) . . . . ?
C14 C15 C16 C17 -7.8(19) . . . . ?
C20 C15 C16 C17 -176.6(16) . . . . ?
Ir2 C15 C16 C17 56.7(12) . . . . ?
C14 C15 C16 C21 176.6(17) . . . . ?
C20 C15 C16 C21 8(3) . . . . ?
Ir2 C15 C16 C21 -119.0(19) . . . . ?
C14 C15 C16 Ir2 -64.4(10) . . . . ?
C20 C15 C16 Ir2 126.7(17) . . . . ?
C15 C16 C17 C18 7(2) . . . . ?
C21 C16 C17 C18 -177.5(18) . . . . ?
Ir2 C16 C17 C18 61.5(12) . . . . ?
C15 C16 C17 C22 -176.5(16) . . . . ?
C21 C16 C17 C22 -1(3) . . . . ?
Ir2 C16 C17 C22 -121.7(19) . . . . ?
C15 C16 C17 Ir2 -54.7(12) . . . . ?
C21 C16 C17 Ir2 121.0(19) . . . . ?
C16 C17 C18 C23 172.1(19) . . . . ?
C22 C17 C18 C23 -5(3) . . . . ?
Ir2 C17 C18 C23 -124(2) . . . . ?
C16 C17 C18 C14 -3.0(19) . . . . ?
C22 C17 C18 C14 -180.0(16) . . . . ?
Ir2 C17 C18 C14 61.1(11) . . . . ?
C16 C17 C18 Ir2 -64.1(13) . . . . ?
C22 C17 C18 Ir2 118.9(16) . . . . ?
C15 C14 C18 C17 -1.8(18) . . . . ?
C19 C14 C18 C17 175.5(16) . . . . ?
Ir2 C14 C18 C17 -63.0(12) . . . . ?
C15 C14 C18 C23 -177.2(17) . . . . ?
C19 C14 C18 C23 0(3) . . . . ?
Ir2 C14 C18 C23 121.6(19) . . . . ?
C15 C14 C18 Ir2 61.2(11) . . . . ?
C19 C14 C18 Ir2 -121.5(16) . . . . ?

_refine_diff_density_max         3.487
_refine_diff_density_min         -3.605
_refine_diff_density_rms         0.386

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1858932'
_audit_update_record             
;
2018-08-19 deposited with the CCDC.
2018-09-03 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 H32 B10 Ir N O2'
_chemical_formula_weight         594.74

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'
O O 0.0106 0.0060 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7460(19)
_cell_length_b                   18.478(4)
_cell_length_c                   14.961(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.519(3)
_cell_angle_gamma                90
_cell_volume                     2384.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    8773
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.52

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    5.616
_shelx_estimated_absorpt_T_min   0.334
_shelx_estimated_absorpt_T_max   0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(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            18145
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.766
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6018
_reflns_number_gt                5007
_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)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6018
_refine_ls_number_parameters     304
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_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 0.39390(2) 0.46268(2) 0.27114(2) 0.01876(7) Uani 1 1 d . . . . .
N1 N 0.5352(4) 0.3759(2) 0.3310(2) 0.0206(7) Uani 1 1 d . . . . .
O1 O 0.2644(3) 0.41127(16) 0.35803(19) 0.0218(6) Uani 1 1 d . . . . .
C1 C 0.2191(5) 0.3201(2) 0.2430(3) 0.0211(8) Uani 1 1 d . . . . .
C2 C 0.2686(5) 0.3862(2) 0.1809(3) 0.0211(8) Uani 1 1 d . . . . .
B3 B 0.3525(6) 0.3015(3) 0.1743(3) 0.0249(10) Uani 1 1 d . . . . .
H3 H 0.4775 0.2905 0.1976 0.030 Uiso 1 1 calc R U . . .
B4 B 0.2092(7) 0.2382(3) 0.1912(3) 0.0282(11) Uani 1 1 d . . . . .
H4 H 0.2405 0.1863 0.2269 0.034 Uiso 1 1 calc R U . . .
B5 B 0.0394(6) 0.2842(3) 0.2040(4) 0.0299(12) Uani 1 1 d . . . . .
H5 H -0.0405 0.2618 0.2474 0.036 Uiso 1 1 calc R U . . .
B6 B 0.0752(6) 0.3797(3) 0.1981(4) 0.0264(11) Uani 1 1 d . . . . .
H6 H 0.0183 0.4198 0.2370 0.032 Uiso 1 1 calc R U . . .
B7 B 0.1184(7) 0.3991(3) 0.0898(3) 0.0312(12) Uani 1 1 d . . . . .
H7 H 0.0906 0.4526 0.0572 0.037 Uiso 1 1 calc R U . . .
B8 B 0.2872(7) 0.3514(3) 0.0757(3) 0.0282(11) Uani 1 1 d . . . . .
H8 H 0.3692 0.3741 0.0338 0.034 Uiso 1 1 calc R U . . .
B9 B 0.2477(8) 0.2569(3) 0.0794(4) 0.0334(13) Uani 1 1 d . . . . .
H9 H 0.3030 0.2169 0.0395 0.040 Uiso 1 1 calc R U . . .
B10 B 0.0539(8) 0.2459(3) 0.0978(4) 0.0368(13) Uani 1 1 d . . . . .
H10 H -0.0171 0.1986 0.0704 0.044 Uiso 1 1 calc R U . . .
B11 B -0.0275(7) 0.3342(4) 0.1033(4) 0.0377(14) Uani 1 1 d . . . . .
H11 H -0.1525 0.3449 0.0794 0.045 Uiso 1 1 calc R U . . .
B12 B 0.1022(7) 0.3165(3) 0.0273(4) 0.0361(13) Uani 1 1 d . . . . .
H12 H 0.0618 0.3155 -0.0470 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2817(5) 0.3371(2) 0.3438(3) 0.0214(8) Uani 1 1 d . . . . .
H3A H 0.2265 0.3083 0.3843 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4522(5) 0.3217(2) 0.3620(3) 0.0210(8) Uani 1 1 d . . . . .
C5 C 0.5239(6) 0.2611(3) 0.4045(3) 0.0278(10) Uani 1 1 d . . . . .
H5A H 0.4649 0.2243 0.4257 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6841(7) 0.2555(3) 0.4155(4) 0.0378(12) Uani 1 1 d . . . . .
H6A H 0.7354 0.2150 0.4444 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7669(5) 0.3106(3) 0.3830(3) 0.0342(11) Uani 1 1 d . . . . .
H7A H 0.8755 0.3078 0.3896 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6902(5) 0.3688(3) 0.3413(3) 0.0283(10) Uani 1 1 d . . . . .
H8A H 0.7480 0.4054 0.3188 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2984(6) 0.5686(3) 0.2398(3) 0.0305(10) Uani 1 1 d . . . . .
C10 C 0.3884(6) 0.5720(2) 0.3274(3) 0.0287(10) Uani 1 1 d . . . . .
C11 C 0.5467(6) 0.5542(3) 0.3217(4) 0.0312(11) Uani 1 1 d . . . . .
C12 C 0.5527(7) 0.5398(2) 0.2275(4) 0.0298(10) Uani 1 1 d . . . . .
C13 C 0.4006(6) 0.5513(2) 0.1768(3) 0.0270(10) Uani 1 1 d . . . . .
C14 C 0.1303(6) 0.5892(3) 0.2150(4) 0.0451(14) Uani 1 1 d . . . . .
H14A H 0.0764 0.5776 0.2648 0.068 Uiso 1 1 calc R U . . .
H14B H 0.0840 0.5625 0.1614 0.068 Uiso 1 1 calc R U . . .
H14C H 0.1221 0.6407 0.2025 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3283(8) 0.5907(3) 0.4135(4) 0.0493(15) Uani 1 1 d . . . . .
H15A H 0.3038 0.6419 0.4136 0.074 Uiso 1 1 calc R U . . .
H15B H 0.4069 0.5795 0.4654 0.074 Uiso 1 1 calc R U . . .
H15C H 0.2356 0.5626 0.4168 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6827(7) 0.5534(3) 0.3980(4) 0.0447(14) Uani 1 1 d . . . . .
H16A H 0.7390 0.5083 0.3966 0.067 Uiso 1 1 calc R U . . .
H16B H 0.6458 0.5577 0.4554 0.067 Uiso 1 1 calc R U . . .
H16C H 0.7509 0.5937 0.3910 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6966(7) 0.5258(3) 0.1869(5) 0.0430(14) Uani 1 1 d . . . . .
H17A H 0.6718 0.4937 0.1353 0.065 Uiso 1 1 calc R U . . .
H17B H 0.7749 0.5034 0.2320 0.065 Uiso 1 1 calc R U . . .
H17C H 0.7359 0.5712 0.1674 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3611(7) 0.5506(3) 0.0749(4) 0.0379(12) Uani 1 1 d . . . . .
H18A H 0.4078 0.5922 0.0505 0.057 Uiso 1 1 calc R U . . .
H18B H 0.2494 0.5525 0.0569 0.057 Uiso 1 1 calc R U . . .
H18C H 0.4006 0.5065 0.0517 0.057 Uiso 1 1 calc R U . . .
O2 O -0.003(3) 0.469(3) 0.405(3) 0.041(8) Uani 0.30(12) 1 d . U P . .
O2' O 0.014(3) 0.445(3) 0.431(3) 0.065(9) Uani 0.70(12) 1 d . U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.088(3) . ?
Ir1 C2 2.129(4) . ?
Ir1 N1 2.129(4) . ?
Ir1 C9 2.149(5) . ?
Ir1 C12 2.165(5) . ?
Ir1 C13 2.169(4) . ?
Ir1 C10 2.191(4) . ?
Ir1 C11 2.210(5) . ?
N1 C8 1.346(6) . ?
N1 C4 1.363(6) . ?
O1 C3 1.399(5) . ?
C1 C3 1.549(6) . ?
C1 C2 1.635(6) . ?
C1 B4 1.696(7) . ?
C1 B3 1.712(6) . ?
C1 B5 1.717(7) . ?
C1 B6 1.722(7) . ?
C2 B8 1.732(6) . ?
C2 B3 1.738(7) . ?
C2 B7 1.746(7) . ?
C2 B6 1.756(7) . ?
B3 B8 1.754(7) . ?
B3 B9 1.762(8) . ?
B3 B4 1.762(7) . ?
B3 H3 1.1100 . ?
B4 B5 1.749(8) . ?
B4 B10 1.786(8) . ?
B4 B9 1.794(7) . ?
B4 H4 1.1100 . ?
B5 B10 1.763(8) . ?
B5 B11 1.782(8) . ?
B5 B6 1.796(8) . ?
B5 H5 1.1100 . ?
B6 B7 1.760(7) . ?
B6 B11 1.761(8) . ?
B6 H6 1.1100 . ?
B7 B8 1.762(8) . ?
B7 B12 1.783(8) . ?
B7 B11 1.787(9) . ?
B7 H7 1.1100 . ?
B8 B12 1.781(8) . ?
B8 B9 1.783(8) . ?
B8 H8 1.1100 . ?
B9 B12 1.764(9) . ?
B9 B10 1.774(9) . ?
B9 H9 1.1100 . ?
B10 B12 1.772(9) . ?
B10 B11 1.788(9) . ?
B10 H10 1.1100 . ?
B11 B12 1.764(9) . ?
B11 H11 1.1100 . ?
B12 H12 1.1100 . ?
C3 C4 1.498(6) . ?
C3 H3A 0.9900 . ?
C4 C5 1.386(6) . ?
C5 C6 1.387(7) . ?
C5 H5A 0.9400 . ?
C6 C7 1.383(8) . ?
C6 H6A 0.9400 . ?
C7 C8 1.363(7) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C10 1.413(7) . ?
C9 C13 1.440(7) . ?
C9 C14 1.504(7) . ?
C10 C11 1.438(7) . ?
C10 C15 1.510(6) . ?
C11 C12 1.444(7) . ?
C11 C16 1.506(8) . ?
C12 C13 1.433(8) . ?
C12 C17 1.507(7) . ?
C13 C18 1.506(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
O2 O2' 0.60(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
O1 Ir1 C2 79.48(14) . . ?
O1 Ir1 N1 74.46(13) . . ?
C2 Ir1 N1 88.22(16) . . ?
O1 Ir1 C9 108.58(15) . . ?
C2 Ir1 C9 109.01(18) . . ?
N1 Ir1 C9 162.75(18) . . ?
O1 Ir1 C12 158.17(16) . . ?
C2 Ir1 C12 122.30(18) . . ?
N1 Ir1 C12 105.44(18) . . ?
C9 Ir1 C12 65.2(2) . . ?
O1 Ir1 C13 145.53(16) . . ?
C2 Ir1 C13 98.92(17) . . ?
N1 Ir1 C13 139.99(17) . . ?
C9 Ir1 C13 38.94(18) . . ?
C12 Ir1 C13 38.6(2) . . ?
O1 Ir1 C10 97.57(14) . . ?
C2 Ir1 C10 144.46(18) . . ?
N1 Ir1 C10 125.47(17) . . ?
C9 Ir1 C10 37.99(19) . . ?
C12 Ir1 C10 64.22(18) . . ?
C13 Ir1 C10 63.83(17) . . ?
O1 Ir1 C11 119.64(16) . . ?
C2 Ir1 C11 160.72(18) . . ?
N1 Ir1 C11 99.01(19) . . ?
C9 Ir1 C11 64.4(2) . . ?
C12 Ir1 C11 38.54(19) . . ?
C13 Ir1 C11 64.21(19) . . ?
C10 Ir1 C11 38.1(2) . . ?
C8 N1 C4 118.2(4) . . ?
C8 N1 Ir1 128.7(3) . . ?
C4 N1 Ir1 113.1(3) . . ?
C3 O1 Ir1 105.5(2) . . ?
C3 C1 C2 108.5(3) . . ?
C3 C1 B4 127.5(4) . . ?
C2 C1 B4 113.9(3) . . ?
C3 C1 B3 117.3(4) . . ?
C2 C1 B3 62.5(3) . . ?
B4 C1 B3 62.3(3) . . ?
C3 C1 B5 124.4(3) . . ?
C2 C1 B5 114.2(4) . . ?
B4 C1 B5 61.7(3) . . ?
B3 C1 B5 113.3(4) . . ?
C3 C1 B6 111.6(3) . . ?
C2 C1 B6 63.0(3) . . ?
B4 C1 B6 114.4(4) . . ?
B3 C1 B6 114.9(3) . . ?
B5 C1 B6 63.0(3) . . ?
C1 C2 B8 108.2(3) . . ?
C1 C2 B3 60.9(3) . . ?
B8 C2 B3 60.7(3) . . ?
C1 C2 B7 108.0(3) . . ?
B8 C2 B7 60.9(3) . . ?
B3 C2 B7 110.4(4) . . ?
C1 C2 B6 60.9(3) . . ?
B8 C2 B6 110.2(4) . . ?
B3 C2 B6 111.9(4) . . ?
B7 C2 B6 60.3(3) . . ?
C1 C2 Ir1 107.0(2) . . ?
B8 C2 Ir1 134.9(3) . . ?
B3 C2 Ir1 117.1(3) . . ?
B7 C2 Ir1 130.3(3) . . ?
B6 C2 Ir1 111.1(3) . . ?
C1 B3 C2 56.6(3) . . ?
C1 B3 B8 103.8(4) . . ?
C2 B3 B8 59.5(3) . . ?
C1 B3 B9 105.2(4) . . ?
C2 B3 B9 107.3(4) . . ?
B8 B3 B9 60.9(3) . . ?
C1 B3 B4 58.4(3) . . ?
C2 B3 B4 105.8(4) . . ?
B8 B3 B4 109.2(4) . . ?
B9 B3 B4 61.2(3) . . ?
C1 B3 H3 125.6 . . ?
C2 B3 H3 123.4 . . ?
B8 B3 H3 121.9 . . ?
B9 B3 H3 121.4 . . ?
B4 B3 H3 121.3 . . ?
C1 B4 B5 59.8(3) . . ?
C1 B4 B3 59.3(3) . . ?
B5 B4 B3 109.3(4) . . ?
C1 B4 B10 105.1(4) . . ?
B5 B4 B10 59.8(3) . . ?
B3 B4 B10 107.6(4) . . ?
C1 B4 B9 104.5(4) . . ?
B5 B4 B9 107.6(4) . . ?
B3 B4 B9 59.4(3) . . ?
B10 B4 B9 59.4(3) . . ?
C1 B4 H4 124.1 . . ?
B5 B4 H4 120.9 . . ?
B3 B4 H4 121.2 . . ?
B10 B4 H4 122.7 . . ?
B9 B4 H4 123.1 . . ?
C1 B5 B4 58.6(3) . . ?
C1 B5 B10 105.2(4) . . ?
B4 B5 B10 61.1(3) . . ?
C1 B5 B11 103.9(4) . . ?
B4 B5 B11 109.0(4) . . ?
B10 B5 B11 60.6(3) . . ?
C1 B5 B6 58.7(3) . . ?
B4 B5 B6 108.3(4) . . ?
B10 B5 B6 108.1(4) . . ?
B11 B5 B6 59.0(3) . . ?
C1 B5 H5 125.1 . . ?
B4 B5 H5 120.7 . . ?
B10 B5 H5 121.6 . . ?
B11 B5 H5 122.6 . . ?
B6 B5 H5 121.8 . . ?
C1 B6 C2 56.0(2) . . ?
C1 B6 B7 103.6(4) . . ?
C2 B6 B7 59.5(3) . . ?
C1 B6 B11 104.6(4) . . ?
C2 B6 B11 106.9(4) . . ?
B7 B6 B11 61.0(3) . . ?
C1 B6 B5 58.4(3) . . ?
C2 B6 B5 104.8(4) . . ?
B7 B6 B5 108.2(4) . . ?
B11 B6 B5 60.1(3) . . ?
C1 B6 H6 125.7 . . ?
C2 B6 H6 123.8 . . ?
B7 B6 H6 121.9 . . ?
B11 B6 H6 121.8 . . ?
B5 B6 H6 122.2 . . ?
C2 B7 B6 60.1(3) . . ?
C2 B7 B8 59.2(3) . . ?
B6 B7 B8 108.6(4) . . ?
C2 B7 B12 106.0(4) . . ?
B6 B7 B12 107.3(4) . . ?
B8 B7 B12 60.3(3) . . ?
C2 B7 B11 106.2(4) . . ?
B6 B7 B11 59.6(3) . . ?
B8 B7 B11 107.8(4) . . ?
B12 B7 B11 59.2(3) . . ?
C2 B7 H7 123.1 . . ?
B6 B7 H7 121.4 . . ?
B8 B7 H7 121.3 . . ?
B12 B7 H7 122.6 . . ?
B11 B7 H7 122.6 . . ?
C2 B8 B3 59.8(3) . . ?
C2 B8 B7 60.0(3) . . ?
B3 B8 B7 109.0(4) . . ?
C2 B8 B12 106.7(4) . . ?
B3 B8 B12 107.4(4) . . ?
B7 B8 B12 60.4(3) . . ?
C2 B8 B9 106.7(4) . . ?
B3 B8 B9 59.8(3) . . ?
B7 B8 B9 108.4(4) . . ?
B12 B8 B9 59.3(4) . . ?
C2 B8 H8 122.7 . . ?
B3 B8 H8 121.5 . . ?
B7 B8 H8 120.8 . . ?
B12 B8 H8 122.4 . . ?
B9 B8 H8 122.2 . . ?
B3 B9 B12 107.8(4) . . ?
B3 B9 B10 108.1(4) . . ?
B12 B9 B10 60.1(4) . . ?
B3 B9 B8 59.3(3) . . ?
B12 B9 B8 60.3(3) . . ?
B10 B9 B8 108.2(4) . . ?
B3 B9 B4 59.4(3) . . ?
B12 B9 B4 107.4(4) . . ?
B10 B9 B4 60.1(3) . . ?
B8 B9 B4 106.5(4) . . ?
B3 B9 H9 122.0 . . ?
B12 B9 H9 121.7 . . ?
B10 B9 H9 121.3 . . ?
B8 B9 H9 122.2 . . ?
B4 B9 H9 122.6 . . ?
B5 B10 B12 107.5(4) . . ?
B5 B10 B9 107.9(4) . . ?
B12 B10 B9 59.7(4) . . ?
B5 B10 B4 59.1(3) . . ?
B12 B10 B4 107.4(4) . . ?
B9 B10 B4 60.5(3) . . ?
B5 B10 B11 60.2(3) . . ?
B12 B10 B11 59.4(4) . . ?
B9 B10 B11 107.5(4) . . ?
B4 B10 B11 107.1(4) . . ?
B5 B10 H10 121.9 . . ?
B12 B10 H10 122.3 . . ?
B9 B10 H10 121.6 . . ?
B4 B10 H10 122.2 . . ?
B11 B10 H10 122.2 . . ?
B6 B11 B12 108.1(4) . . ?
B6 B11 B5 60.9(3) . . ?
B12 B11 B5 107.0(4) . . ?
B6 B11 B7 59.5(3) . . ?
B12 B11 B7 60.3(3) . . ?
B5 B11 B7 107.6(4) . . ?
B6 B11 B10 108.5(4) . . ?
B12 B11 B10 59.8(4) . . ?
B5 B11 B10 59.2(3) . . ?
B7 B11 B10 108.1(5) . . ?
B6 B11 H11 121.2 . . ?
B12 B11 H11 122.0 . . ?
B5 B11 H11 122.2 . . ?
B7 B11 H11 121.9 . . ?
B10 B11 H11 121.8 . . ?
B11 B12 B9 109.0(4) . . ?
B11 B12 B10 60.8(4) . . ?
B9 B12 B10 60.2(4) . . ?
B11 B12 B8 108.0(4) . . ?
B9 B12 B8 60.4(3) . . ?
B10 B12 B8 108.3(4) . . ?
B11 B12 B7 60.5(3) . . ?
B9 B12 B7 108.3(4) . . ?
B10 B12 B7 108.9(4) . . ?
B8 B12 B7 59.2(3) . . ?
B11 B12 H12 121.1 . . ?
B9 B12 H12 121.2 . . ?
B10 B12 H12 121.1 . . ?
B8 B12 H12 122.0 . . ?
B7 B12 H12 121.6 . . ?
O1 C3 C4 106.7(4) . . ?
O1 C3 C1 108.5(3) . . ?
C4 C3 C1 108.7(3) . . ?
O1 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
C1 C3 H3A 110.9 . . ?
N1 C4 C5 121.6(4) . . ?
N1 C4 C3 111.6(4) . . ?
C5 C4 C3 126.8(4) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C7 C6 C5 118.8(5) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
N1 C8 C7 122.7(5) . . ?
N1 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
C10 C9 C13 107.8(4) . . ?
C10 C9 C14 126.2(5) . . ?
C13 C9 C14 125.6(5) . . ?
C10 C9 Ir1 72.6(3) . . ?
C13 C9 Ir1 71.2(3) . . ?
C14 C9 Ir1 127.8(4) . . ?
C9 C10 C11 109.3(4) . . ?
C9 C10 C15 125.5(5) . . ?
C11 C10 C15 125.2(5) . . ?
C9 C10 Ir1 69.4(3) . . ?
C11 C10 Ir1 71.7(3) . . ?
C15 C10 Ir1 124.8(4) . . ?
C10 C11 C12 106.9(5) . . ?
C10 C11 C16 127.2(5) . . ?
C12 C11 C16 125.9(5) . . ?
C10 C11 Ir1 70.2(3) . . ?
C12 C11 Ir1 69.0(3) . . ?
C16 C11 Ir1 127.5(4) . . ?
C13 C12 C11 108.0(5) . . ?
C13 C12 C17 125.2(5) . . ?
C11 C12 C17 126.3(5) . . ?
C13 C12 Ir1 70.8(3) . . ?
C11 C12 Ir1 72.4(3) . . ?
C17 C12 Ir1 128.9(3) . . ?
C12 C13 C9 108.0(4) . . ?
C12 C13 C18 124.9(5) . . ?
C9 C13 C18 127.0(5) . . ?
C12 C13 Ir1 70.6(3) . . ?
C9 C13 Ir1 69.8(3) . . ?
C18 C13 Ir1 128.7(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
C3 C1 C2 B8 151.2(4) . . . . ?
B4 C1 C2 B8 2.9(5) . . . . ?
B3 C1 C2 B8 39.4(4) . . . . ?
B5 C1 C2 B8 -65.3(5) . . . . ?
B6 C1 C2 B8 -103.4(4) . . . . ?
C3 C1 C2 B3 111.8(4) . . . . ?
B4 C1 C2 B3 -36.5(4) . . . . ?
B5 C1 C2 B3 -104.8(4) . . . . ?
B6 C1 C2 B3 -142.9(4) . . . . ?
C3 C1 C2 B7 -144.4(4) . . . . ?
B4 C1 C2 B7 67.3(4) . . . . ?
B3 C1 C2 B7 103.8(4) . . . . ?
B5 C1 C2 B7 -0.9(5) . . . . ?
B6 C1 C2 B7 -39.0(3) . . . . ?
C3 C1 C2 B6 -105.4(4) . . . . ?
B4 C1 C2 B6 106.4(4) . . . . ?
B3 C1 C2 B6 142.9(4) . . . . ?
B5 C1 C2 B6 38.1(4) . . . . ?
C3 C1 C2 Ir1 -0.3(4) . . . . ?
B4 C1 C2 Ir1 -148.5(3) . . . . ?
B3 C1 C2 Ir1 -112.0(3) . . . . ?
B5 C1 C2 Ir1 143.2(3) . . . . ?
B6 C1 C2 Ir1 105.1(3) . . . . ?
C3 C1 B3 C2 -97.7(4) . . . . ?
B4 C1 B3 C2 142.1(4) . . . . ?
B5 C1 B3 C2 106.2(4) . . . . ?
B6 C1 B3 C2 36.4(3) . . . . ?
C3 C1 B3 B8 -135.6(4) . . . . ?
C2 C1 B3 B8 -37.9(3) . . . . ?
B4 C1 B3 B8 104.3(4) . . . . ?
B5 C1 B3 B8 68.3(5) . . . . ?
B6 C1 B3 B8 -1.5(5) . . . . ?
C3 C1 B3 B9 161.3(4) . . . . ?
C2 C1 B3 B9 -101.0(4) . . . . ?
B4 C1 B3 B9 41.1(4) . . . . ?
B5 C1 B3 B9 5.2(5) . . . . ?
B6 C1 B3 B9 -64.6(5) . . . . ?
C3 C1 B3 B4 120.2(4) . . . . ?
C2 C1 B3 B4 -142.1(4) . . . . ?
B5 C1 B3 B4 -35.9(4) . . . . ?
B6 C1 B3 B4 -105.7(4) . . . . ?
B8 C2 B3 C1 -136.2(4) . . . . ?
B7 C2 B3 C1 -99.8(4) . . . . ?
B6 C2 B3 C1 -34.7(3) . . . . ?
Ir1 C2 B3 C1 95.3(3) . . . . ?
C1 C2 B3 B8 136.2(4) . . . . ?
B7 C2 B3 B8 36.4(4) . . . . ?
B6 C2 B3 B8 101.6(4) . . . . ?
Ir1 C2 B3 B8 -128.5(3) . . . . ?
C1 C2 B3 B9 97.1(4) . . . . ?
B8 C2 B3 B9 -39.2(4) . . . . ?
B7 C2 B3 B9 -2.8(5) . . . . ?
B6 C2 B3 B9 62.4(4) . . . . ?
Ir1 C2 B3 B9 -167.7(3) . . . . ?
C1 C2 B3 B4 32.9(3) . . . . ?
B8 C2 B3 B4 -103.3(4) . . . . ?
B7 C2 B3 B4 -66.9(4) . . . . ?
B6 C2 B3 B4 -1.7(4) . . . . ?
Ir1 C2 B3 B4 128.2(3) . . . . ?
C3 C1 B4 B5 113.3(5) . . . . ?
C2 C1 B4 B5 -105.7(4) . . . . ?
B3 C1 B4 B5 -142.2(4) . . . . ?
B6 C1 B4 B5 -35.7(4) . . . . ?
C3 C1 B4 B3 -104.5(5) . . . . ?
C2 C1 B4 B3 36.6(4) . . . . ?
B5 C1 B4 B3 142.2(4) . . . . ?
B6 C1 B4 B3 106.5(4) . . . . ?
C3 C1 B4 B10 153.8(4) . . . . ?
C2 C1 B4 B10 -65.2(4) . . . . ?
B3 C1 B4 B10 -101.8(4) . . . . ?
B5 C1 B4 B10 40.5(4) . . . . ?
B6 C1 B4 B10 4.7(5) . . . . ?
C3 C1 B4 B9 -144.5(4) . . . . ?
C2 C1 B4 B9 -3.5(5) . . . . ?
B3 C1 B4 B9 -40.1(4) . . . . ?
B5 C1 B4 B9 102.2(4) . . . . ?
B6 C1 B4 B9 66.4(5) . . . . ?
C2 B3 B4 C1 -32.2(3) . . . . ?
B8 B3 B4 C1 -94.8(4) . . . . ?
B9 B3 B4 C1 -133.6(4) . . . . ?
C1 B3 B4 B5 34.1(3) . . . . ?
C2 B3 B4 B5 1.9(5) . . . . ?
B8 B3 B4 B5 -60.7(5) . . . . ?
B9 B3 B4 B5 -99.5(4) . . . . ?
C1 B3 B4 B10 97.5(4) . . . . ?
C2 B3 B4 B10 65.3(4) . . . . ?
B8 B3 B4 B10 2.7(5) . . . . ?
B9 B3 B4 B10 -36.1(4) . . . . ?
C1 B3 B4 B9 133.6(4) . . . . ?
C2 B3 B4 B9 101.4(4) . . . . ?
B8 B3 B4 B9 38.8(4) . . . . ?
C3 C1 B5 B4 -117.9(5) . . . . ?
C2 C1 B5 B4 105.2(4) . . . . ?
B3 C1 B5 B4 36.2(4) . . . . ?
B6 C1 B5 B4 143.3(4) . . . . ?
C3 C1 B5 B10 -159.1(4) . . . . ?
C2 C1 B5 B10 64.1(5) . . . . ?
B4 C1 B5 B10 -41.1(4) . . . . ?
B3 C1 B5 B10 -5.0(5) . . . . ?
B6 C1 B5 B10 102.2(4) . . . . ?
C3 C1 B5 B11 138.1(4) . . . . ?
C2 C1 B5 B11 1.3(5) . . . . ?
B4 C1 B5 B11 -104.0(4) . . . . ?
B3 C1 B5 B11 -67.8(5) . . . . ?
B6 C1 B5 B11 39.4(4) . . . . ?
C3 C1 B5 B6 98.7(5) . . . . ?
C2 C1 B5 B6 -38.1(4) . . . . ?
B4 C1 B5 B6 -143.3(4) . . . . ?
B3 C1 B5 B6 -107.2(4) . . . . ?
B3 B4 B5 C1 -33.9(3) . . . . ?
B10 B4 B5 C1 -133.5(4) . . . . ?
B9 B4 B5 C1 -96.9(4) . . . . ?
C1 B4 B5 B10 133.5(4) . . . . ?
B3 B4 B5 B10 99.6(4) . . . . ?
B9 B4 B5 B10 36.7(4) . . . . ?
C1 B4 B5 B11 95.1(4) . . . . ?
B3 B4 B5 B11 61.2(5) . . . . ?
B10 B4 B5 B11 -38.5(4) . . . . ?
B9 B4 B5 B11 -1.8(5) . . . . ?
C1 B4 B5 B6 32.5(3) . . . . ?
B3 B4 B5 B6 -1.4(5) . . . . ?
B10 B4 B5 B6 -101.0(4) . . . . ?
B9 B4 B5 B6 -64.4(5) . . . . ?
C3 C1 B6 C2 100.5(4) . . . . ?
B4 C1 B6 C2 -105.6(4) . . . . ?
B3 C1 B6 C2 -36.2(3) . . . . ?
B5 C1 B6 C2 -140.8(4) . . . . ?
C3 C1 B6 B7 138.1(4) . . . . ?
C2 C1 B6 B7 37.7(3) . . . . ?
B4 C1 B6 B7 -67.9(4) . . . . ?
B3 C1 B6 B7 1.5(5) . . . . ?
B5 C1 B6 B7 -103.2(4) . . . . ?
C3 C1 B6 B11 -158.8(4) . . . . ?
C2 C1 B6 B11 100.7(4) . . . . ?
B4 C1 B6 B11 -4.8(5) . . . . ?
B3 C1 B6 B11 64.5(5) . . . . ?
B5 C1 B6 B11 -40.1(4) . . . . ?
C3 C1 B6 B5 -118.7(4) . . . . ?
C2 C1 B6 B5 140.8(4) . . . . ?
B4 C1 B6 B5 35.3(4) . . . . ?
B3 C1 B6 B5 104.6(4) . . . . ?
B8 C2 B6 C1 100.2(4) . . . . ?
B3 C2 B6 C1 34.7(3) . . . . ?
B7 C2 B6 C1 136.5(4) . . . . ?
Ir1 C2 B6 C1 -98.3(3) . . . . ?
C1 C2 B6 B7 -136.5(4) . . . . ?
B8 C2 B6 B7 -36.3(4) . . . . ?
B3 C2 B6 B7 -101.8(4) . . . . ?
Ir1 C2 B6 B7 125.3(3) . . . . ?
C1 C2 B6 B11 -96.5(4) . . . . ?
B8 C2 B6 B11 3.7(5) . . . . ?
B3 C2 B6 B11 -61.9(5) . . . . ?
B7 C2 B6 B11 40.0(4) . . . . ?
Ir1 C2 B6 B11 165.2(3) . . . . ?
C1 C2 B6 B5 -33.8(3) . . . . ?
B8 C2 B6 B5 66.4(4) . . . . ?
B3 C2 B6 B5 0.9(5) . . . . ?
B7 C2 B6 B5 102.7(4) . . . . ?
Ir1 C2 B6 B5 -132.1(3) . . . . ?
B4 B5 B6 C1 -32.5(3) . . . . ?
B10 B5 B6 C1 -97.2(4) . . . . ?
B11 B5 B6 C1 -134.1(4) . . . . ?
C1 B5 B6 C2 32.8(3) . . . . ?
B4 B5 B6 C2 0.4(5) . . . . ?
B10 B5 B6 C2 -64.3(5) . . . . ?
B11 B5 B6 C2 -101.2(4) . . . . ?
C1 B5 B6 B7 95.1(4) . . . . ?
B4 B5 B6 B7 62.6(5) . . . . ?
B10 B5 B6 B7 -2.1(5) . . . . ?
B11 B5 B6 B7 -39.0(4) . . . . ?
C1 B5 B6 B11 134.1(4) . . . . ?
B4 B5 B6 B11 101.6(4) . . . . ?
B10 B5 B6 B11 36.9(4) . . . . ?
C1 C2 B7 B6 39.3(3) . . . . ?
B8 C2 B7 B6 140.5(4) . . . . ?
B3 C2 B7 B6 104.2(4) . . . . ?
Ir1 C2 B7 B6 -93.5(4) . . . . ?
C1 C2 B7 B8 -101.2(4) . . . . ?
B3 C2 B7 B8 -36.3(3) . . . . ?
B6 C2 B7 B8 -140.5(4) . . . . ?
Ir1 C2 B7 B8 126.0(4) . . . . ?
C1 C2 B7 B12 -61.7(5) . . . . ?
B8 C2 B7 B12 39.5(4) . . . . ?
B3 C2 B7 B12 3.2(5) . . . . ?
B6 C2 B7 B12 -101.0(4) . . . . ?
Ir1 C2 B7 B12 165.5(3) . . . . ?
C1 C2 B7 B11 0.2(5) . . . . ?
B8 C2 B7 B11 101.4(4) . . . . ?
B3 C2 B7 B11 65.1(5) . . . . ?
B6 C2 B7 B11 -39.1(4) . . . . ?
Ir1 C2 B7 B11 -132.6(4) . . . . ?
C1 B6 B7 C2 -36.0(3) . . . . ?
B11 B6 B7 C2 -135.4(4) . . . . ?
B5 B6 B7 C2 -96.8(4) . . . . ?
C1 B6 B7 B8 -0.8(5) . . . . ?
C2 B6 B7 B8 35.2(4) . . . . ?
B11 B6 B7 B8 -100.2(4) . . . . ?
B5 B6 B7 B8 -61.6(5) . . . . ?
C1 B6 B7 B12 62.9(5) . . . . ?
C2 B6 B7 B12 98.9(4) . . . . ?
B11 B6 B7 B12 -36.4(4) . . . . ?
B5 B6 B7 B12 2.1(5) . . . . ?
C1 B6 B7 B11 99.3(4) . . . . ?
C2 B6 B7 B11 135.4(4) . . . . ?
B5 B6 B7 B11 38.6(4) . . . . ?
C1 C2 B8 B3 -39.5(3) . . . . ?
B7 C2 B8 B3 -140.5(4) . . . . ?
B6 C2 B8 B3 -104.4(4) . . . . ?
Ir1 C2 B8 B3 100.3(4) . . . . ?
C1 C2 B8 B7 100.9(4) . . . . ?
B3 C2 B8 B7 140.5(4) . . . . ?
B6 C2 B8 B7 36.0(4) . . . . ?
Ir1 C2 B8 B7 -119.3(5) . . . . ?
C1 C2 B8 B12 61.2(4) . . . . ?
B3 C2 B8 B12 100.7(4) . . . . ?
B7 C2 B8 B12 -39.7(4) . . . . ?
B6 C2 B8 B12 -3.7(5) . . . . ?
Ir1 C2 B8 B12 -159.0(4) . . . . ?
C1 C2 B8 B9 -1.0(5) . . . . ?
B3 C2 B8 B9 38.5(4) . . . . ?
B7 C2 B8 B9 -102.0(5) . . . . ?
B6 C2 B8 B9 -65.9(5) . . . . ?
Ir1 C2 B8 B9 138.8(4) . . . . ?
C1 B3 B8 C2 36.5(3) . . . . ?
B9 B3 B8 C2 136.4(4) . . . . ?
B4 B3 B8 C2 97.4(4) . . . . ?
C1 B3 B8 B7 0.8(5) . . . . ?
C2 B3 B8 B7 -35.6(3) . . . . ?
B9 B3 B8 B7 100.7(4) . . . . ?
B4 B3 B8 B7 61.8(5) . . . . ?
C1 B3 B8 B12 -63.1(4) . . . . ?
C2 B3 B8 B12 -99.6(4) . . . . ?
B9 B3 B8 B12 36.8(4) . . . . ?
B4 B3 B8 B12 -2.2(5) . . . . ?
C1 B3 B8 B9 -99.9(4) . . . . ?
C2 B3 B8 B9 -136.4(4) . . . . ?
B4 B3 B8 B9 -38.9(4) . . . . ?
B6 B7 B8 C2 -35.6(3) . . . . ?
B12 B7 B8 C2 -135.3(4) . . . . ?
B11 B7 B8 C2 -98.6(4) . . . . ?
C2 B7 B8 B3 35.6(3) . . . . ?
B6 B7 B8 B3 0.0(5) . . . . ?
B12 B7 B8 B3 -99.7(4) . . . . ?
B11 B7 B8 B3 -63.0(5) . . . . ?
C2 B7 B8 B12 135.3(4) . . . . ?
B6 B7 B8 B12 99.7(4) . . . . ?
B11 B7 B8 B12 36.7(4) . . . . ?
C2 B7 B8 B9 99.0(4) . . . . ?
B6 B7 B8 B9 63.5(5) . . . . ?
B12 B7 B8 B9 -36.2(4) . . . . ?
B11 B7 B8 B9 0.4(5) . . . . ?
C1 B3 B9 B12 60.3(5) . . . . ?
C2 B3 B9 B12 1.2(5) . . . . ?
B8 B3 B9 B12 -37.3(4) . . . . ?
B4 B3 B9 B12 100.1(4) . . . . ?
C1 B3 B9 B10 -3.2(5) . . . . ?
C2 B3 B9 B10 -62.3(5) . . . . ?
B8 B3 B9 B10 -100.8(5) . . . . ?
B4 B3 B9 B10 36.5(4) . . . . ?
C1 B3 B9 B8 97.6(4) . . . . ?
C2 B3 B9 B8 38.5(3) . . . . ?
B4 B3 B9 B8 137.3(4) . . . . ?
C1 B3 B9 B4 -39.7(3) . . . . ?
C2 B3 B9 B4 -98.8(4) . . . . ?
B8 B3 B9 B4 -137.3(4) . . . . ?
C2 B8 B9 B3 -38.5(3) . . . . ?
B7 B8 B9 B3 -101.7(4) . . . . ?
B12 B8 B9 B3 -138.4(4) . . . . ?
C2 B8 B9 B12 99.9(4) . . . . ?
B3 B8 B9 B12 138.4(4) . . . . ?
B7 B8 B9 B12 36.7(4) . . . . ?
C2 B8 B9 B10 62.2(5) . . . . ?
B3 B8 B9 B10 100.7(4) . . . . ?
B7 B8 B9 B10 -1.0(5) . . . . ?
B12 B8 B9 B10 -37.7(4) . . . . ?
C2 B8 B9 B4 -1.0(5) . . . . ?
B3 B8 B9 B4 37.5(4) . . . . ?
B7 B8 B9 B4 -64.2(5) . . . . ?
B12 B8 B9 B4 -100.9(5) . . . . ?
C1 B4 B9 B3 40.0(4) . . . . ?
B5 B4 B9 B3 102.4(4) . . . . ?
B10 B4 B9 B3 139.3(4) . . . . ?
C1 B4 B9 B12 -60.7(5) . . . . ?
B5 B4 B9 B12 1.7(5) . . . . ?
B3 B4 B9 B12 -100.8(4) . . . . ?
B10 B4 B9 B12 38.5(4) . . . . ?
C1 B4 B9 B10 -99.2(4) . . . . ?
B5 B4 B9 B10 -36.8(4) . . . . ?
B3 B4 B9 B10 -139.3(4) . . . . ?
C1 B4 B9 B8 2.6(5) . . . . ?
B5 B4 B9 B8 65.0(5) . . . . ?
B3 B4 B9 B8 -37.4(4) . . . . ?
B10 B4 B9 B8 101.8(5) . . . . ?
C1 B5 B10 B12 -60.3(5) . . . . ?
B4 B5 B10 B12 -100.2(5) . . . . ?
B11 B5 B10 B12 37.4(4) . . . . ?
B6 B5 B10 B12 1.1(6) . . . . ?
C1 B5 B10 B9 2.7(6) . . . . ?
B4 B5 B10 B9 -37.2(4) . . . . ?
B11 B5 B10 B9 100.3(5) . . . . ?
B6 B5 B10 B9 64.1(5) . . . . ?
C1 B5 B10 B4 39.9(4) . . . . ?
B11 B5 B10 B4 137.5(4) . . . . ?
B6 B5 B10 B4 101.3(4) . . . . ?
C1 B5 B10 B11 -97.6(4) . . . . ?
B4 B5 B10 B11 -137.5(4) . . . . ?
B6 B5 B10 B11 -36.2(4) . . . . ?
B3 B9 B10 B5 0.3(6) . . . . ?
B12 B9 B10 B5 -100.2(5) . . . . ?
B8 B9 B10 B5 -62.4(5) . . . . ?
B4 B9 B10 B5 36.6(4) . . . . ?
B3 B9 B10 B12 100.5(4) . . . . ?
B8 B9 B10 B12 37.7(4) . . . . ?
B4 B9 B10 B12 136.8(4) . . . . ?
B3 B9 B10 B4 -36.2(4) . . . . ?
B12 B9 B10 B4 -136.8(4) . . . . ?
B8 B9 B10 B4 -99.0(4) . . . . ?
B3 B9 B10 B11 63.9(5) . . . . ?
B12 B9 B10 B11 -36.6(4) . . . . ?
B8 B9 B10 B11 1.1(5) . . . . ?
B4 B9 B10 B11 100.1(4) . . . . ?
C1 B4 B10 B5 -40.5(3) . . . . ?
B3 B4 B10 B5 -102.5(4) . . . . ?
B9 B4 B10 B5 -138.6(4) . . . . ?
C1 B4 B10 B12 59.9(5) . . . . ?
B5 B4 B10 B12 100.3(4) . . . . ?
B3 B4 B10 B12 -2.2(5) . . . . ?
B9 B4 B10 B12 -38.3(4) . . . . ?
C1 B4 B10 B9 98.2(4) . . . . ?
B5 B4 B10 B9 138.6(4) . . . . ?
B3 B4 B10 B9 36.1(4) . . . . ?
C1 B4 B10 B11 -2.6(5) . . . . ?
B5 B4 B10 B11 37.8(4) . . . . ?
B3 B4 B10 B11 -64.7(5) . . . . ?
B9 B4 B10 B11 -100.8(5) . . . . ?
C1 B6 B11 B12 -60.6(5) . . . . ?
C2 B6 B11 B12 -2.2(5) . . . . ?
B7 B6 B11 B12 37.1(4) . . . . ?
B5 B6 B11 B12 -99.8(5) . . . . ?
C1 B6 B11 B5 39.2(3) . . . . ?
C2 B6 B11 B5 97.6(4) . . . . ?
B7 B6 B11 B5 136.9(4) . . . . ?
C1 B6 B11 B7 -97.7(4) . . . . ?
C2 B6 B11 B7 -39.3(4) . . . . ?
B5 B6 B11 B7 -136.9(4) . . . . ?
C1 B6 B11 B10 2.8(5) . . . . ?
C2 B6 B11 B10 61.2(5) . . . . ?
B7 B6 B11 B10 100.5(5) . . . . ?
B5 B6 B11 B10 -36.4(4) . . . . ?
C1 B5 B11 B6 -39.2(3) . . . . ?
B4 B5 B11 B6 -100.4(4) . . . . ?
B10 B5 B11 B6 -139.1(4) . . . . ?
C1 B5 B11 B12 62.4(5) . . . . ?
B4 B5 B11 B12 1.3(5) . . . . ?
B10 B5 B11 B12 -37.4(4) . . . . ?
B6 B5 B11 B12 101.6(4) . . . . ?
C1 B5 B11 B7 -1.1(5) . . . . ?
B4 B5 B11 B7 -62.2(5) . . . . ?
B10 B5 B11 B7 -100.9(5) . . . . ?
B6 B5 B11 B7 38.1(4) . . . . ?
C1 B5 B11 B10 99.8(4) . . . . ?
B4 B5 B11 B10 38.7(4) . . . . ?
B6 B5 B11 B10 139.1(4) . . . . ?
C2 B7 B11 B6 39.4(4) . . . . ?
B8 B7 B11 B6 101.6(4) . . . . ?
B12 B7 B11 B6 138.7(4) . . . . ?
C2 B7 B11 B12 -99.3(4) . . . . ?
B6 B7 B11 B12 -138.7(4) . . . . ?
B8 B7 B11 B12 -37.1(4) . . . . ?
C2 B7 B11 B5 0.6(5) . . . . ?
B6 B7 B11 B5 -38.8(4) . . . . ?
B8 B7 B11 B5 62.8(5) . . . . ?
B12 B7 B11 B5 99.9(5) . . . . ?
C2 B7 B11 B10 -61.9(5) . . . . ?
B6 B7 B11 B10 -101.3(4) . . . . ?
B8 B7 B11 B10 0.3(5) . . . . ?
B12 B7 B11 B10 37.4(4) . . . . ?
B5 B10 B11 B6 37.1(4) . . . . ?
B12 B10 B11 B6 -100.6(5) . . . . ?
B9 B10 B11 B6 -63.9(5) . . . . ?
B4 B10 B11 B6 -0.1(6) . . . . ?
B5 B10 B11 B12 137.7(4) . . . . ?
B9 B10 B11 B12 36.7(4) . . . . ?
B4 B10 B11 B12 100.4(4) . . . . ?
B12 B10 B11 B5 -137.7(4) . . . . ?
B9 B10 B11 B5 -101.0(4) . . . . ?
B4 B10 B11 B5 -37.3(4) . . . . ?
B5 B10 B11 B7 100.1(4) . . . . ?
B12 B10 B11 B7 -37.6(4) . . . . ?
B9 B10 B11 B7 -0.9(5) . . . . ?
B4 B10 B11 B7 62.8(5) . . . . ?
B6 B11 B12 B9 64.0(5) . . . . ?
B5 B11 B12 B9 -0.2(5) . . . . ?
B7 B11 B12 B9 100.7(4) . . . . ?
B10 B11 B12 B9 -37.3(4) . . . . ?
B6 B11 B12 B10 101.4(4) . . . . ?
B5 B11 B12 B10 37.1(4) . . . . ?
B7 B11 B12 B10 138.1(4) . . . . ?
B6 B11 B12 B8 0.0(6) . . . . ?
B5 B11 B12 B8 -64.2(5) . . . . ?
B7 B11 B12 B8 36.7(4) . . . . ?
B10 B11 B12 B8 -101.4(4) . . . . ?
B6 B11 B12 B7 -36.7(4) . . . . ?
B5 B11 B12 B7 -100.9(4) . . . . ?
B10 B11 B12 B7 -138.1(4) . . . . ?
B3 B9 B12 B11 -63.5(5) . . . . ?
B10 B9 B12 B11 37.6(4) . . . . ?
B8 B9 B12 B11 -100.4(4) . . . . ?
B4 B9 B12 B11 -0.9(5) . . . . ?
B3 B9 B12 B10 -101.1(4) . . . . ?
B8 B9 B12 B10 -138.0(4) . . . . ?
B4 B9 B12 B10 -38.5(4) . . . . ?
B3 B9 B12 B8 36.8(4) . . . . ?
B10 B9 B12 B8 138.0(4) . . . . ?
B4 B9 B12 B8 99.5(4) . . . . ?
B3 B9 B12 B7 0.7(5) . . . . ?
B10 B9 B12 B7 101.8(4) . . . . ?
B8 B9 B12 B7 -36.2(4) . . . . ?
B4 B9 B12 B7 63.3(5) . . . . ?
B5 B10 B12 B11 -37.7(4) . . . . ?
B9 B10 B12 B11 -138.6(4) . . . . ?
B4 B10 B12 B11 -99.9(4) . . . . ?
B5 B10 B12 B9 100.9(5) . . . . ?
B4 B10 B12 B9 38.7(4) . . . . ?
B11 B10 B12 B9 138.6(4) . . . . ?
B5 B10 B12 B8 63.1(6) . . . . ?
B9 B10 B12 B8 -37.8(4) . . . . ?
B4 B10 B12 B8 0.9(6) . . . . ?
B11 B10 B12 B8 100.8(4) . . . . ?
B5 B10 B12 B7 0.2(6) . . . . ?
B9 B10 B12 B7 -100.7(4) . . . . ?
B4 B10 B12 B7 -62.0(5) . . . . ?
B11 B10 B12 B7 37.9(4) . . . . ?
C2 B8 B12 B11 2.3(5) . . . . ?
B3 B8 B12 B11 65.1(5) . . . . ?
B7 B8 B12 B11 -37.2(4) . . . . ?
B9 B8 B12 B11 102.1(4) . . . . ?
C2 B8 B12 B9 -99.8(4) . . . . ?
B3 B8 B12 B9 -37.0(4) . . . . ?
B7 B8 B12 B9 -139.3(4) . . . . ?
C2 B8 B12 B10 -62.1(5) . . . . ?
B3 B8 B12 B10 0.8(5) . . . . ?
B7 B8 B12 B10 -101.6(4) . . . . ?
B9 B8 B12 B10 37.8(4) . . . . ?
C2 B8 B12 B7 39.5(3) . . . . ?
B3 B8 B12 B7 102.4(4) . . . . ?
B9 B8 B12 B7 139.3(4) . . . . ?
C2 B7 B12 B11 99.6(4) . . . . ?
B6 B7 B12 B11 36.6(4) . . . . ?
B8 B7 B12 B11 138.6(4) . . . . ?
C2 B7 B12 B9 -2.3(5) . . . . ?
B6 B7 B12 B9 -65.4(5) . . . . ?
B8 B7 B12 B9 36.6(4) . . . . ?
B11 B7 B12 B9 -101.9(4) . . . . ?
C2 B7 B12 B10 61.6(5) . . . . ?
B6 B7 B12 B10 -1.5(6) . . . . ?
B8 B7 B12 B10 100.6(4) . . . . ?
B11 B7 B12 B10 -38.0(4) . . . . ?
C2 B7 B12 B8 -39.0(3) . . . . ?
B6 B7 B12 B8 -102.0(4) . . . . ?
B11 B7 B12 B8 -138.6(4) . . . . ?
Ir1 O1 C3 C4 57.0(3) . . . . ?
Ir1 O1 C3 C1 -59.9(3) . . . . ?
C2 C1 C3 O1 38.9(4) . . . . ?
B4 C1 C3 O1 -178.5(4) . . . . ?
B3 C1 C3 O1 106.9(4) . . . . ?
B5 C1 C3 O1 -100.0(5) . . . . ?
B6 C1 C3 O1 -28.7(4) . . . . ?
C2 C1 C3 C4 -76.8(4) . . . . ?
B4 C1 C3 C4 65.9(5) . . . . ?
B3 C1 C3 C4 -8.8(5) . . . . ?
B5 C1 C3 C4 144.4(4) . . . . ?
B6 C1 C3 C4 -144.3(4) . . . . ?
C8 N1 C4 C5 1.1(6) . . . . ?
Ir1 N1 C4 C5 -178.9(3) . . . . ?
C8 N1 C4 C3 -178.8(4) . . . . ?
Ir1 N1 C4 C3 1.2(4) . . . . ?
O1 C3 C4 N1 -38.5(4) . . . . ?
C1 C3 C4 N1 78.3(4) . . . . ?
O1 C3 C4 C5 141.7(4) . . . . ?
C1 C3 C4 C5 -101.5(5) . . . . ?
N1 C4 C5 C6 -0.2(7) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C5 C6 C7 C8 0.1(8) . . . . ?
C4 N1 C8 C7 -1.5(7) . . . . ?
Ir1 N1 C8 C7 178.6(3) . . . . ?
C6 C7 C8 N1 0.9(8) . . . . ?
C13 C9 C10 C11 -2.1(5) . . . . ?
C14 C9 C10 C11 -174.7(5) . . . . ?
Ir1 C9 C10 C11 60.8(3) . . . . ?
C13 C9 C10 C15 178.2(5) . . . . ?
C14 C9 C10 C15 5.7(8) . . . . ?
Ir1 C9 C10 C15 -118.8(5) . . . . ?
C13 C9 C10 Ir1 -63.0(3) . . . . ?
C14 C9 C10 Ir1 124.5(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C15 C10 C11 C12 179.7(5) . . . . ?
Ir1 C10 C11 C12 59.6(3) . . . . ?
C9 C10 C11 C16 178.0(5) . . . . ?
C15 C10 C11 C16 -2.4(8) . . . . ?
Ir1 C10 C11 C16 -122.6(5) . . . . ?
C9 C10 C11 Ir1 -59.5(3) . . . . ?
C15 C10 C11 Ir1 120.2(5) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C16 C11 C12 C13 -175.9(5) . . . . ?
Ir1 C11 C12 C13 62.3(3) . . . . ?
C10 C11 C12 C17 173.9(5) . . . . ?
C16 C11 C12 C17 -4.0(8) . . . . ?
Ir1 C11 C12 C17 -125.8(5) . . . . ?
C10 C11 C12 Ir1 -60.3(3) . . . . ?
C16 C11 C12 Ir1 121.8(5) . . . . ?
C11 C12 C13 C9 -3.3(5) . . . . ?
C17 C12 C13 C9 -175.3(4) . . . . ?
Ir1 C12 C13 C9 60.0(3) . . . . ?
C11 C12 C13 C18 172.4(4) . . . . ?
C17 C12 C13 C18 0.4(7) . . . . ?
Ir1 C12 C13 C18 -124.3(5) . . . . ?
C11 C12 C13 Ir1 -63.3(3) . . . . ?
C17 C12 C13 Ir1 124.7(5) . . . . ?
C10 C9 C13 C12 3.4(5) . . . . ?
C14 C9 C13 C12 176.0(5) . . . . ?
Ir1 C9 C13 C12 -60.5(3) . . . . ?
C10 C9 C13 C18 -172.2(4) . . . . ?
C14 C9 C13 C18 0.4(8) . . . . ?
Ir1 C9 C13 C18 123.9(5) . . . . ?
C10 C9 C13 Ir1 63.9(3) . . . . ?
C14 C9 C13 Ir1 -123.5(5) . . . . ?

_refine_diff_density_max         2.629
_refine_diff_density_min         -2.496
_refine_diff_density_rms         0.209

####################################################################### 
# 
# 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 1858933'
_audit_update_record             
;
2018-08-19 deposited with the CCDC.
2018-09-03 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 H32 B10 N O2 Rh'
_chemical_formula_weight         505.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0161 2.8414 '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                   8.7191(4)
_cell_length_b                   18.3682(7)
_cell_length_c                   14.9487(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.5160(10)
_cell_angle_gamma                90
_cell_volume                     2361.15(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      59.27

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    4.025
_shelx_estimated_absorpt_T_min   0.186
_shelx_estimated_absorpt_T_max   0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20049
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.344
_diffrn_reflns_theta_max         59.280
_diffrn_reflns_theta_full        53.594
_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             5187
_reflns_number_gt                4746
_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)+(0.0443P)²+1.6687P] 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         5187
_refine_ls_number_parameters     304
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.101
_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
Rh1 Rh 0.39493(2) 0.53664(2) 0.77156(2) 0.01685(8) Uani 1 1 d . . . . .
O1 O 0.2659(2) 0.58723(10) 0.85891(11) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.5383(2) 0.62407(12) 0.83142(13) 0.0194(4) Uani 1 1 d . . . . .
C1 C 0.2200(3) 0.67849(13) 0.74295(15) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.2681(3) 0.61267(14) 0.67943(15) 0.0199(5) Uani 1 1 d . . . . .
B3 B 0.0766(3) 0.61897(18) 0.6982(2) 0.0249(6) Uani 1 1 d . . . . .
H3 H 0.0205 0.5777 0.7376 0.030 Uiso 1 1 calc R U . . .
B4 B 0.0393(4) 0.71421(18) 0.7058(2) 0.0275(6) Uani 1 1 d . . . . .
H4 H -0.0412 0.7359 0.7506 0.033 Uiso 1 1 calc R U . . .
B5 B 0.2109(4) 0.76185(16) 0.69144(19) 0.0253(6) Uani 1 1 d . . . . .
H5 H 0.2432 0.8146 0.7273 0.030 Uiso 1 1 calc R U . . .
B6 B 0.3541(4) 0.69723(16) 0.67298(18) 0.0228(6) Uani 1 1 d . . . . .
H6 H 0.4811 0.7078 0.6958 0.027 Uiso 1 1 calc R U . . .
B7 B 0.2867(4) 0.64784(17) 0.57432(18) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.3687 0.6250 0.5312 0.033 Uiso 1 1 calc R U . . .
B8 B 0.1165(4) 0.60038(18) 0.58943(19) 0.0284(6) Uani 1 1 d . . . . .
H8 H 0.0868 0.5464 0.5563 0.034 Uiso 1 1 calc R U . . .
B9 B -0.0277(4) 0.6656(2) 0.6043(2) 0.0329(7) Uani 1 1 d . . . . .
H9 H -0.1546 0.6554 0.5806 0.040 Uiso 1 1 calc R U . . .
B10 B 0.0540(4) 0.75416(19) 0.5992(2) 0.0322(7) Uani 1 1 d . . . . .
H10 H -0.0177 0.8024 0.5724 0.039 Uiso 1 1 calc R U . . .
B11 B 0.2486(4) 0.74283(18) 0.57975(19) 0.0299(7) Uani 1 1 d . . . . .
H11 H 0.3048 0.7837 0.5399 0.036 Uiso 1 1 calc R U . . .
B12 B 0.1004(4) 0.6832(2) 0.5268(2) 0.0342(7) Uani 1 1 d . . . . .
H12 H 0.0585 0.6844 0.4518 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2837(3) 0.66113(14) 0.84400(15) 0.0191(5) Uani 1 1 d . . . . .
H3A H 0.2278 0.6905 0.8848 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4554(3) 0.67729(14) 0.86268(15) 0.0203(5) Uani 1 1 d . . . . .
C5 C 0.5236(3) 0.73879(16) 0.90479(17) 0.0273(6) Uani 1 1 d . . . . .
H5A H 0.4621 0.7758 0.9257 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6844(4) 0.74527(17) 0.91597(19) 0.0345(7) Uani 1 1 d . . . . .
H6A H 0.7350 0.7869 0.9449 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7690(3) 0.69085(19) 0.88473(19) 0.0342(7) Uani 1 1 d . . . . .
H7A H 0.8792 0.6941 0.8927 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6937(3) 0.63142(17) 0.84170(17) 0.0269(6) Uani 1 1 d . . . . .
H8A H 0.7532 0.5946 0.8187 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3909(3) 0.42723(14) 0.82854(18) 0.0271(6) Uani 1 1 d . . . . .
C10 C 0.2980(3) 0.43134(14) 0.73973(18) 0.0275(6) Uani 1 1 d . . . . .
C11 C 0.4016(3) 0.44776(14) 0.67644(17) 0.0248(5) Uani 1 1 d . . . . .
C12 C 0.5521(3) 0.45924(14) 0.72664(19) 0.0255(5) Uani 1 1 d . . . . .
C13 C 0.5462(3) 0.44472(16) 0.82176(18) 0.0276(6) Uani 1 1 d . . . . .
C14 C 0.3297(4) 0.40843(19) 0.9135(2) 0.0431(8) Uani 1 1 d . . . . .
H14A H 0.3093 0.3560 0.9147 0.065 Uiso 1 1 calc R U . . .
H14B H 0.2330 0.4352 0.9151 0.065 Uiso 1 1 calc R U . . .
H14C H 0.4068 0.4218 0.9663 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1288(4) 0.41189(19) 0.7171(2) 0.0412(7) Uani 1 1 d . . . . .
H15A H 0.1179 0.3589 0.7126 0.062 Uiso 1 1 calc R U . . .
H15B H 0.0840 0.4341 0.6590 0.062 Uiso 1 1 calc R U . . .
H15C H 0.0741 0.4300 0.7649 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3620(4) 0.44916(17) 0.57513(19) 0.0338(6) Uani 1 1 d . . . . .
H16A H 0.4004 0.4945 0.5522 0.051 Uiso 1 1 calc R U . . .
H16B H 0.2489 0.4464 0.5569 0.051 Uiso 1 1 calc R U . . .
H16C H 0.4108 0.4075 0.5499 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6967(4) 0.47415(19) 0.6869(2) 0.0388(7) Uani 1 1 d . . . . .
H17A H 0.7300 0.4294 0.6600 0.058 Uiso 1 1 calc R U . . .
H17B H 0.7795 0.4911 0.7349 0.058 Uiso 1 1 calc R U . . .
H17C H 0.6748 0.5117 0.6400 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6822(4) 0.44594(18) 0.8973(2) 0.0380(7) Uani 1 1 d . . . . .
H18A H 0.6449 0.4463 0.9557 0.057 Uiso 1 1 calc R U . . .
H18B H 0.7445 0.4897 0.8922 0.057 Uiso 1 1 calc R U . . .
H18C H 0.7463 0.4026 0.8936 0.057 Uiso 1 1 calc R U . . .
O2 O 0.0139(15) 0.5572(18) 0.933(2) 0.063(5) Uani 0.66(8) 1 d . U P A 1
O2' O 0.0022(16) 0.530(2) 0.904(2) 0.045(6) Uani 0.34(8) 1 d . U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O1 2.0783(17) . ?
Rh1 C10 2.133(3) . ?
Rh1 C2 2.137(2) . ?
Rh1 N1 2.138(2) . ?
Rh1 C12 2.157(3) . ?
Rh1 C11 2.172(2) . ?
Rh1 C9 2.185(3) . ?
Rh1 C13 2.197(3) . ?
O1 C3 1.388(3) . ?
N1 C4 1.345(3) . ?
N1 C8 1.345(3) . ?
C1 C3 1.554(3) . ?
C1 C2 1.634(3) . ?
C1 B5 1.710(4) . ?
C1 B3 1.711(4) . ?
C1 B4 1.712(4) . ?
C1 B6 1.728(4) . ?
C2 B7 1.731(4) . ?
C2 B6 1.734(4) . ?
C2 B8 1.738(4) . ?
C2 B3 1.743(4) . ?
B3 B8 1.752(4) . ?
B3 B9 1.764(4) . ?
B3 B4 1.787(5) . ?
B3 H3 1.1200 . ?
B4 B9 1.775(5) . ?
B4 B5 1.777(5) . ?
B4 B10 1.779(4) . ?
B4 H4 1.1200 . ?
B5 B6 1.777(4) . ?
B5 B10 1.780(4) . ?
B5 B11 1.788(4) . ?
B5 H5 1.1200 . ?
B6 B7 1.748(4) . ?
B6 B11 1.751(4) . ?
B6 H6 1.1200 . ?
B7 B8 1.767(5) . ?
B7 B11 1.780(4) . ?
B7 B12 1.784(5) . ?
B7 H7 1.1200 . ?
B8 B9 1.777(5) . ?
B8 B12 1.779(5) . ?
B8 H8 1.1200 . ?
B9 B12 1.767(5) . ?
B9 B10 1.783(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.780(5) . ?
B10 B12 1.783(5) . ?
B10 H10 1.1200 . ?
B11 B12 1.778(5) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 C4 1.506(3) . ?
C3 H3A 1.0000 . ?
C4 C5 1.379(4) . ?
C5 C6 1.389(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.370(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C13 1.412(4) . ?
C9 C10 1.438(4) . ?
C9 C14 1.497(4) . ?
C10 C11 1.444(4) . ?
C10 C15 1.501(4) . ?
C11 C12 1.416(4) . ?
C11 C16 1.497(4) . ?
C12 C13 1.456(4) . ?
C12 C17 1.505(4) . ?
C13 C18 1.497(4) . ?
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
O1 Rh1 C10 108.05(9) . . ?
O1 Rh1 C2 80.60(8) . . ?
C10 Rh1 C2 107.76(10) . . ?
O1 Rh1 N1 74.99(7) . . ?
C10 Rh1 N1 163.16(9) . . ?
C2 Rh1 N1 89.05(9) . . ?
O1 Rh1 C12 158.09(9) . . ?
C10 Rh1 C12 65.28(11) . . ?
C2 Rh1 C12 121.18(10) . . ?
N1 Rh1 C12 105.52(10) . . ?
O1 Rh1 C11 145.40(9) . . ?
C10 Rh1 C11 39.18(11) . . ?
C2 Rh1 C11 97.83(9) . . ?
N1 Rh1 C11 139.58(10) . . ?
C12 Rh1 C11 38.17(11) . . ?
O1 Rh1 C9 96.94(9) . . ?
C10 Rh1 C9 38.89(10) . . ?
C2 Rh1 C9 144.31(10) . . ?
N1 Rh1 C9 125.00(9) . . ?
C12 Rh1 C9 64.36(10) . . ?
C11 Rh1 C9 64.39(10) . . ?
O1 Rh1 C13 119.05(9) . . ?
C10 Rh1 C13 64.70(11) . . ?
C2 Rh1 C13 160.04(10) . . ?
N1 Rh1 C13 99.08(10) . . ?
C12 Rh1 C13 39.06(10) . . ?
C11 Rh1 C13 64.31(10) . . ?
C9 Rh1 C13 37.58(11) . . ?
C3 O1 Rh1 104.46(13) . . ?
C4 N1 C8 118.5(2) . . ?
C4 N1 Rh1 112.38(16) . . ?
C8 N1 Rh1 129.16(19) . . ?
C3 C1 C2 109.14(19) . . ?
C3 C1 B5 127.2(2) . . ?
C2 C1 B5 113.45(18) . . ?
C3 C1 B3 111.7(2) . . ?
C2 C1 B3 62.72(16) . . ?
B5 C1 B3 114.82(19) . . ?
C3 C1 B4 123.8(2) . . ?
C2 C1 B4 113.96(19) . . ?
B5 C1 B4 62.57(18) . . ?
B3 C1 B4 62.90(17) . . ?
C3 C1 B6 117.40(19) . . ?
C2 C1 B6 62.04(16) . . ?
B5 C1 B6 62.25(17) . . ?
B3 C1 B6 114.51(19) . . ?
B4 C1 B6 113.96(19) . . ?
C1 C2 B7 108.83(19) . . ?
C1 C2 B6 61.62(15) . . ?
B7 C2 B6 60.60(16) . . ?
C1 C2 B8 108.08(19) . . ?
B7 C2 B8 61.26(17) . . ?
B6 C2 B8 110.72(19) . . ?
C1 C2 B3 60.80(16) . . ?
B7 C2 B3 111.0(2) . . ?
B6 C2 B3 112.6(2) . . ?
B8 C2 B3 60.47(17) . . ?
C1 C2 Rh1 105.32(13) . . ?
B7 C2 Rh1 135.46(18) . . ?
B6 C2 Rh1 116.03(15) . . ?
B8 C2 Rh1 131.32(17) . . ?
B3 C2 Rh1 110.30(16) . . ?
C1 B3 C2 56.47(14) . . ?
C1 B3 B8 104.0(2) . . ?
C2 B3 B8 59.64(16) . . ?
C1 B3 B9 104.4(2) . . ?
C2 B3 B9 106.6(2) . . ?
B8 B3 B9 60.72(18) . . ?
C1 B3 B4 58.58(16) . . ?
C2 B3 B4 105.3(2) . . ?
B8 B3 B4 108.4(2) . . ?
B9 B3 B4 59.97(18) . . ?
C1 B3 H3 125.5 . . ?
C2 B3 H3 123.6 . . ?
B8 B3 H3 121.8 . . ?
B9 B3 H3 122.3 . . ?
B4 B3 H3 121.9 . . ?
C1 B4 B9 103.9(2) . . ?
C1 B4 B5 58.64(16) . . ?
B9 B4 B5 108.0(2) . . ?
C1 B4 B10 104.4(2) . . ?
B9 B4 B10 60.22(19) . . ?
B5 B4 B10 60.09(18) . . ?
C1 B4 B3 58.52(16) . . ?
B9 B4 B3 59.38(18) . . ?
B5 B4 B3 108.0(2) . . ?
B10 B4 B3 107.8(2) . . ?
C1 B4 H4 125.2 . . ?
B9 B4 H4 122.7 . . ?
B5 B4 H4 121.3 . . ?
B10 B4 H4 122.3 . . ?
B3 B4 H4 121.7 . . ?
C1 B5 B6 59.36(15) . . ?
C1 B5 B4 58.79(16) . . ?
B6 B5 B4 108.5(2) . . ?
C1 B5 B10 104.5(2) . . ?
B6 B5 B10 107.2(2) . . ?
B4 B5 B10 60.00(18) . . ?
C1 B5 B11 104.1(2) . . ?
B6 B5 B11 58.82(16) . . ?
B4 B5 B11 107.8(2) . . ?
B10 B5 B11 59.83(19) . . ?
C1 B5 H5 124.7 . . ?
B6 B5 H5 121.6 . . ?
B4 B5 H5 121.2 . . ?
B10 B5 H5 122.7 . . ?
B11 B5 H5 123.1 . . ?
C1 B6 C2 56.34(15) . . ?
C1 B6 B7 103.9(2) . . ?
C2 B6 B7 59.61(16) . . ?
C1 B6 B11 105.0(2) . . ?
C2 B6 B11 107.3(2) . . ?
B7 B6 B11 61.17(17) . . ?
C1 B6 B5 58.39(16) . . ?
C2 B6 B5 105.6(2) . . ?
B7 B6 B5 109.3(2) . . ?
B11 B6 B5 60.92(17) . . ?
C1 B6 H6 125.7 . . ?
C2 B6 H6 123.5 . . ?
B7 B6 H6 121.6 . . ?
B11 B6 H6 121.5 . . ?
B5 B6 H6 121.5 . . ?
C2 B7 B6 59.79(15) . . ?
C2 B7 B8 59.56(16) . . ?
B6 B7 B8 108.7(2) . . ?
C2 B7 B11 106.1(2) . . ?
B6 B7 B11 59.49(17) . . ?
B8 B7 B11 108.1(2) . . ?
C2 B7 B12 106.3(2) . . ?
B6 B7 B12 107.7(2) . . ?
B8 B7 B12 60.11(19) . . ?
B11 B7 B12 59.83(19) . . ?
C2 B7 H7 123.1 . . ?
B6 B7 H7 121.5 . . ?
B8 B7 H7 121.2 . . ?
B11 B7 H7 122.4 . . ?
B12 B7 H7 122.2 . . ?
C2 B8 B3 59.90(15) . . ?
C2 B8 B7 59.18(16) . . ?
B3 B8 B7 108.8(2) . . ?
C2 B8 B9 106.2(2) . . ?
B3 B8 B9 59.96(18) . . ?
B7 B8 B9 108.1(2) . . ?
C2 B8 B12 106.3(2) . . ?
B3 B8 B12 108.1(2) . . ?
B7 B8 B12 60.41(19) . . ?
B9 B8 B12 59.58(19) . . ?
C2 B8 H8 123.3 . . ?
B3 B8 H8 121.1 . . ?
B7 B8 H8 121.2 . . ?
B9 B8 H8 122.3 . . ?
B12 B8 H8 122.1 . . ?
B3 B9 B12 108.2(2) . . ?
B3 B9 B4 60.64(17) . . ?
B12 B9 B4 108.3(2) . . ?
B3 B9 B8 59.32(17) . . ?
B12 B9 B8 60.25(19) . . ?
B4 B9 B8 107.8(2) . . ?
B3 B9 B10 108.7(2) . . ?
B12 B9 B10 60.3(2) . . ?
B4 B9 B10 60.01(19) . . ?
B8 B9 B10 108.3(2) . . ?
B3 B9 H9 121.5 . . ?
B12 B9 H9 121.4 . . ?
B4 B9 H9 121.5 . . ?
B8 B9 H9 122.0 . . ?
B10 B9 H9 121.3 . . ?
B4 B10 B11 108.1(2) . . ?
B4 B10 B5 59.91(17) . . ?
B11 B10 B5 60.31(18) . . ?
B4 B10 B9 59.77(19) . . ?
B11 B10 B9 107.4(2) . . ?
B5 B10 B9 107.5(2) . . ?
B4 B10 B12 107.4(2) . . ?
B11 B10 B12 59.9(2) . . ?
B5 B10 B12 107.8(2) . . ?
B9 B10 B12 59.4(2) . . ?
B4 B10 H10 121.9 . . ?
B11 B10 H10 121.7 . . ?
B5 B10 H10 121.7 . . ?
B9 B10 H10 122.3 . . ?
B12 B10 H10 122.1 . . ?
B6 B11 B12 107.9(2) . . ?
B6 B11 B10 108.4(2) . . ?
B12 B11 B10 60.2(2) . . ?
B6 B11 B7 59.34(16) . . ?
B12 B11 B7 60.19(19) . . ?
B10 B11 B7 108.2(2) . . ?
B6 B11 B5 60.26(16) . . ?
B12 B11 B5 107.7(2) . . ?
B10 B11 B5 59.86(17) . . ?
B7 B11 B5 107.4(2) . . ?
B6 B11 H11 121.7 . . ?
B12 B11 H11 121.7 . . ?
B10 B11 H11 121.4 . . ?
B7 B11 H11 122.0 . . ?
B5 B11 H11 122.0 . . ?
B9 B12 B11 108.2(2) . . ?
B9 B12 B8 60.2(2) . . ?
B11 B12 B8 107.7(2) . . ?
B9 B12 B10 60.3(2) . . ?
B11 B12 B10 59.98(19) . . ?
B8 B12 B10 108.2(2) . . ?
B9 B12 B7 107.8(2) . . ?
B11 B12 B7 59.98(18) . . ?
B8 B12 B7 59.48(18) . . ?
B10 B12 B7 107.9(2) . . ?
B9 B12 H12 121.5 . . ?
B11 B12 H12 121.7 . . ?
B8 B12 H12 121.9 . . ?
B10 B12 H12 121.6 . . ?
B7 B12 H12 122.0 . . ?
O1 C3 C4 107.3(2) . . ?
O1 C3 C1 108.98(19) . . ?
C4 C3 C1 108.94(19) . . ?
O1 C3 H3A 110.5 . . ?
C4 C3 H3A 110.5 . . ?
C1 C3 H3A 110.5 . . ?
N1 C4 C5 122.6(2) . . ?
N1 C4 C3 111.5(2) . . ?
C5 C4 C3 125.9(2) . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
N1 C8 C7 121.8(3) . . ?
N1 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C13 C9 C10 108.8(2) . . ?
C13 C9 C14 126.4(3) . . ?
C10 C9 C14 124.7(3) . . ?
C13 C9 Rh1 71.65(15) . . ?
C10 C9 Rh1 68.59(15) . . ?
C14 C9 Rh1 125.0(2) . . ?
C9 C10 C11 107.3(2) . . ?
C9 C10 C15 125.3(3) . . ?
C11 C10 C15 126.9(3) . . ?
C9 C10 Rh1 72.53(15) . . ?
C11 C10 Rh1 71.87(15) . . ?
C15 C10 Rh1 127.2(2) . . ?
C12 C11 C10 108.0(2) . . ?
C12 C11 C16 124.9(3) . . ?
C10 C11 C16 127.0(3) . . ?
C12 C11 Rh1 70.35(15) . . ?
C10 C11 Rh1 68.95(14) . . ?
C16 C11 Rh1 128.5(2) . . ?
C11 C12 C13 108.1(3) . . ?
C11 C12 C17 125.6(3) . . ?
C13 C12 C17 125.9(3) . . ?
C11 C12 Rh1 71.48(16) . . ?
C13 C12 Rh1 71.94(16) . . ?
C17 C12 Rh1 128.3(2) . . ?
C9 C13 C12 107.5(2) . . ?
C9 C13 C18 126.8(3) . . ?
C12 C13 C18 125.6(3) . . ?
C9 C13 Rh1 70.77(15) . . ?
C12 C13 Rh1 69.00(15) . . ?
C18 C13 Rh1 127.0(2) . . ?
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
C3 C1 C2 B7 -150.8(2) . . . . ?
B5 C1 C2 B7 -2.9(3) . . . . ?
B3 C1 C2 B7 104.0(2) . . . . ?
B4 C1 C2 B7 66.2(3) . . . . ?
B6 C1 C2 B7 -39.30(19) . . . . ?
C3 C1 C2 B6 -111.5(2) . . . . ?
B5 C1 C2 B6 36.4(2) . . . . ?
B3 C1 C2 B6 143.33(19) . . . . ?
B4 C1 C2 B6 105.5(2) . . . . ?
C3 C1 C2 B8 144.2(2) . . . . ?
B5 C1 C2 B8 -67.9(3) . . . . ?
B3 C1 C2 B8 39.06(19) . . . . ?
B4 C1 C2 B8 1.2(3) . . . . ?
B6 C1 C2 B8 -104.3(2) . . . . ?
C3 C1 C2 B3 105.1(2) . . . . ?
B5 C1 C2 B3 -106.9(2) . . . . ?
B4 C1 C2 B3 -37.8(2) . . . . ?
B6 C1 C2 B3 -143.33(19) . . . . ?
C3 C1 C2 Rh1 0.1(2) . . . . ?
B5 C1 C2 Rh1 148.06(17) . . . . ?
B3 C1 C2 Rh1 -105.01(17) . . . . ?
B4 C1 C2 Rh1 -142.84(18) . . . . ?
B6 C1 C2 Rh1 111.66(17) . . . . ?
C3 C1 B3 C2 -101.1(2) . . . . ?
B5 C1 B3 C2 104.8(2) . . . . ?
B4 C1 B3 C2 141.0(2) . . . . ?
B6 C1 B3 C2 35.43(19) . . . . ?
C3 C1 B3 B8 -138.8(2) . . . . ?
C2 C1 B3 B8 -37.75(18) . . . . ?
B5 C1 B3 B8 67.0(3) . . . . ?
B4 C1 B3 B8 103.2(2) . . . . ?
B6 C1 B3 B8 -2.3(3) . . . . ?
C3 C1 B3 B9 158.3(2) . . . . ?
C2 C1 B3 B9 -100.6(2) . . . . ?
B5 C1 B3 B9 4.2(3) . . . . ?
B4 C1 B3 B9 40.4(2) . . . . ?
B6 C1 B3 B9 -65.2(3) . . . . ?
C3 C1 B3 B4 117.9(2) . . . . ?
C2 C1 B3 B4 -141.0(2) . . . . ?
B5 C1 B3 B4 -36.2(2) . . . . ?
B6 C1 B3 B4 -105.6(2) . . . . ?
B7 C2 B3 C1 -100.5(2) . . . . ?
B6 C2 B3 C1 -34.69(18) . . . . ?
B8 C2 B3 C1 -136.5(2) . . . . ?
Rh1 C2 B3 C1 96.66(16) . . . . ?
C1 C2 B3 B8 136.5(2) . . . . ?
B7 C2 B3 B8 36.0(2) . . . . ?
B6 C2 B3 B8 101.8(2) . . . . ?
Rh1 C2 B3 B8 -126.84(19) . . . . ?
C1 C2 B3 B9 96.5(2) . . . . ?
B7 C2 B3 B9 -4.0(3) . . . . ?
B6 C2 B3 B9 61.8(3) . . . . ?
B8 C2 B3 B9 -40.0(2) . . . . ?
Rh1 C2 B3 B9 -166.85(17) . . . . ?
C1 C2 B3 B4 33.86(17) . . . . ?
B7 C2 B3 B4 -66.6(2) . . . . ?
B6 C2 B3 B4 -0.8(2) . . . . ?
B8 C2 B3 B4 -102.6(2) . . . . ?
Rh1 C2 B3 B4 130.52(17) . . . . ?
C3 C1 B4 B9 -139.0(2) . . . . ?
C2 C1 B4 B9 -2.2(3) . . . . ?
B5 C1 B4 B9 102.8(2) . . . . ?
B3 C1 B4 B9 -40.0(2) . . . . ?
B6 C1 B4 B9 66.4(3) . . . . ?
C3 C1 B4 B5 118.1(3) . . . . ?
C2 C1 B4 B5 -105.1(2) . . . . ?
B3 C1 B4 B5 -142.8(2) . . . . ?
B6 C1 B4 B5 -36.4(2) . . . . ?
C3 C1 B4 B10 158.7(2) . . . . ?
C2 C1 B4 B10 -64.5(3) . . . . ?
B5 C1 B4 B10 40.5(2) . . . . ?
B3 C1 B4 B10 -102.3(2) . . . . ?
B6 C1 B4 B10 4.1(3) . . . . ?
C3 C1 B4 B3 -99.0(3) . . . . ?
C2 C1 B4 B3 37.8(2) . . . . ?
B5 C1 B4 B3 142.8(2) . . . . ?
B6 C1 B4 B3 106.4(2) . . . . ?
C2 B3 B4 C1 -32.97(16) . . . . ?
B8 B3 B4 C1 -95.5(2) . . . . ?
B9 B3 B4 C1 -133.5(2) . . . . ?
C1 B3 B4 B9 133.5(2) . . . . ?
C2 B3 B4 B9 100.6(2) . . . . ?
B8 B3 B4 B9 38.0(2) . . . . ?
C1 B3 B4 B5 32.85(18) . . . . ?
C2 B3 B4 B5 -0.1(3) . . . . ?
B8 B3 B4 B5 -62.7(3) . . . . ?
B9 B3 B4 B5 -100.7(2) . . . . ?
C1 B3 B4 B10 96.3(2) . . . . ?
C2 B3 B4 B10 63.4(2) . . . . ?
B8 B3 B4 B10 0.8(3) . . . . ?
B9 B3 B4 B10 -37.2(2) . . . . ?
C3 C1 B5 B6 104.7(3) . . . . ?
C2 C1 B5 B6 -36.32(19) . . . . ?
B3 C1 B5 B6 -105.8(2) . . . . ?
B4 C1 B5 B6 -142.2(2) . . . . ?
C3 C1 B5 B4 -113.1(3) . . . . ?
C2 C1 B5 B4 105.9(2) . . . . ?
B3 C1 B5 B4 36.3(2) . . . . ?
B6 C1 B5 B4 142.2(2) . . . . ?
C3 C1 B5 B10 -153.6(2) . . . . ?
C2 C1 B5 B10 65.4(3) . . . . ?
B3 C1 B5 B10 -4.2(3) . . . . ?
B4 C1 B5 B10 -40.5(2) . . . . ?
B6 C1 B5 B10 101.7(2) . . . . ?
C3 C1 B5 B11 144.4(2) . . . . ?
C2 C1 B5 B11 3.4(3) . . . . ?
B3 C1 B5 B11 -66.1(3) . . . . ?
B4 C1 B5 B11 -102.4(2) . . . . ?
B6 C1 B5 B11 39.7(2) . . . . ?
B9 B4 B5 C1 -95.6(2) . . . . ?
B10 B4 B5 C1 -133.4(2) . . . . ?
B3 B4 B5 C1 -32.80(18) . . . . ?
C1 B4 B5 B6 33.80(18) . . . . ?
B9 B4 B5 B6 -61.8(3) . . . . ?
B10 B4 B5 B6 -99.6(2) . . . . ?
B3 B4 B5 B6 1.0(3) . . . . ?
C1 B4 B5 B10 133.4(2) . . . . ?
B9 B4 B5 B10 37.9(2) . . . . ?
B3 B4 B5 B10 100.6(2) . . . . ?
C1 B4 B5 B11 96.0(2) . . . . ?
B9 B4 B5 B11 0.5(3) . . . . ?
B10 B4 B5 B11 -37.4(2) . . . . ?
B3 B4 B5 B11 63.2(3) . . . . ?
C3 C1 B6 C2 98.2(2) . . . . ?
B5 C1 B6 C2 -142.04(19) . . . . ?
B3 C1 B6 C2 -35.69(19) . . . . ?
B4 C1 B6 C2 -105.5(2) . . . . ?
C3 C1 B6 B7 135.9(2) . . . . ?
C2 C1 B6 B7 37.70(18) . . . . ?
B5 C1 B6 B7 -104.3(2) . . . . ?
B3 C1 B6 B7 2.0(3) . . . . ?
B4 C1 B6 B7 -67.8(3) . . . . ?
C3 C1 B6 B11 -160.7(2) . . . . ?
C2 C1 B6 B11 101.1(2) . . . . ?
B5 C1 B6 B11 -40.96(19) . . . . ?
B3 C1 B6 B11 65.4(3) . . . . ?
B4 C1 B6 B11 -4.4(3) . . . . ?
C3 C1 B6 B5 -119.7(2) . . . . ?
C2 C1 B6 B5 142.04(19) . . . . ?
B3 C1 B6 B5 106.4(2) . . . . ?
B4 C1 B6 B5 36.5(2) . . . . ?
B7 C2 B6 C1 136.5(2) . . . . ?
B8 C2 B6 C1 100.0(2) . . . . ?
B3 C2 B6 C1 34.38(18) . . . . ?
Rh1 C2 B6 C1 -94.04(17) . . . . ?
C1 C2 B6 B7 -136.5(2) . . . . ?
B8 C2 B6 B7 -36.6(2) . . . . ?
B3 C2 B6 B7 -102.1(2) . . . . ?
Rh1 C2 B6 B7 129.4(2) . . . . ?
C1 C2 B6 B11 -96.7(2) . . . . ?
B7 C2 B6 B11 39.8(2) . . . . ?
B8 C2 B6 B11 3.2(3) . . . . ?
B3 C2 B6 B11 -62.3(2) . . . . ?
Rh1 C2 B6 B11 169.23(16) . . . . ?
C1 C2 B6 B5 -32.94(16) . . . . ?
B7 C2 B6 B5 103.6(2) . . . . ?
B8 C2 B6 B5 67.0(2) . . . . ?
B3 C2 B6 B5 1.4(2) . . . . ?
Rh1 C2 B6 B5 -126.98(17) . . . . ?
B4 B5 B6 C1 -33.56(18) . . . . ?
B10 B5 B6 C1 -96.9(2) . . . . ?
B11 B5 B6 C1 -133.6(2) . . . . ?
C1 B5 B6 C2 32.11(16) . . . . ?
B4 B5 B6 C2 -1.5(2) . . . . ?
B10 B5 B6 C2 -64.8(2) . . . . ?
B11 B5 B6 C2 -101.4(2) . . . . ?
C1 B5 B6 B7 94.8(2) . . . . ?
B4 B5 B6 B7 61.2(3) . . . . ?
B10 B5 B6 B7 -2.1(3) . . . . ?
B11 B5 B6 B7 -38.8(2) . . . . ?
C1 B5 B6 B11 133.6(2) . . . . ?
B4 B5 B6 B11 100.0(2) . . . . ?
B10 B5 B6 B11 36.6(2) . . . . ?
C1 C2 B7 B6 39.77(19) . . . . ?
B8 C2 B7 B6 140.5(2) . . . . ?
B3 C2 B7 B6 104.9(2) . . . . ?
Rh1 C2 B7 B6 -98.4(2) . . . . ?
C1 C2 B7 B8 -100.8(2) . . . . ?
B6 C2 B7 B8 -140.5(2) . . . . ?
B3 C2 B7 B8 -35.7(2) . . . . ?
Rh1 C2 B7 B8 121.1(3) . . . . ?
C1 C2 B7 B11 1.0(3) . . . . ?
B6 C2 B7 B11 -38.7(2) . . . . ?
B8 C2 B7 B11 101.8(2) . . . . ?
B3 C2 B7 B11 66.1(3) . . . . ?
Rh1 C2 B7 B11 -137.1(2) . . . . ?
C1 C2 B7 B12 -61.5(3) . . . . ?
B6 C2 B7 B12 -101.3(2) . . . . ?
B8 C2 B7 B12 39.2(2) . . . . ?
B3 C2 B7 B12 3.5(3) . . . . ?
Rh1 C2 B7 B12 160.3(2) . . . . ?
C1 B6 B7 C2 -36.16(17) . . . . ?
B11 B6 B7 C2 -135.8(2) . . . . ?
B5 B6 B7 C2 -97.1(2) . . . . ?
C1 B6 B7 B8 -0.8(3) . . . . ?
C2 B6 B7 B8 35.33(19) . . . . ?
B11 B6 B7 B8 -100.4(2) . . . . ?
B5 B6 B7 B8 -61.8(3) . . . . ?
C1 B6 B7 B11 99.6(2) . . . . ?
C2 B6 B7 B11 135.8(2) . . . . ?
B5 B6 B7 B11 38.6(2) . . . . ?
C1 B6 B7 B12 62.8(3) . . . . ?
C2 B6 B7 B12 99.0(2) . . . . ?
B11 B6 B7 B12 -36.8(2) . . . . ?
B5 B6 B7 B12 1.8(3) . . . . ?
C1 C2 B8 B3 -39.21(19) . . . . ?
B7 C2 B8 B3 -141.2(2) . . . . ?
B6 C2 B8 B3 -104.9(2) . . . . ?
Rh1 C2 B8 B3 91.9(2) . . . . ?
C1 C2 B8 B7 102.0(2) . . . . ?
B6 C2 B8 B7 36.3(2) . . . . ?
B3 C2 B8 B7 141.2(2) . . . . ?
Rh1 C2 B8 B7 -126.9(2) . . . . ?
C1 C2 B8 B9 0.3(3) . . . . ?
B7 C2 B8 B9 -101.7(2) . . . . ?
B6 C2 B8 B9 -65.4(3) . . . . ?
B3 C2 B8 B9 39.6(2) . . . . ?
Rh1 C2 B8 B9 131.4(2) . . . . ?
C1 C2 B8 B12 62.7(3) . . . . ?
B7 C2 B8 B12 -39.4(2) . . . . ?
B6 C2 B8 B12 -3.1(3) . . . . ?
B3 C2 B8 B12 101.9(2) . . . . ?
Rh1 C2 B8 B12 -166.24(19) . . . . ?
C1 B3 B8 C2 36.27(17) . . . . ?
B9 B3 B8 C2 135.1(2) . . . . ?
B4 B3 B8 C2 97.4(2) . . . . ?
C1 B3 B8 B7 1.7(3) . . . . ?
C2 B3 B8 B7 -34.6(2) . . . . ?
B9 B3 B8 B7 100.4(2) . . . . ?
B4 B3 B8 B7 62.8(3) . . . . ?
C1 B3 B8 B9 -98.8(2) . . . . ?
C2 B3 B8 B9 -135.1(2) . . . . ?
B4 B3 B8 B9 -37.7(2) . . . . ?
C1 B3 B8 B12 -62.4(3) . . . . ?
C2 B3 B8 B12 -98.7(2) . . . . ?
B9 B3 B8 B12 36.4(2) . . . . ?
B4 B3 B8 B12 -1.3(3) . . . . ?
B6 B7 B8 C2 -35.43(19) . . . . ?
B11 B7 B8 C2 -98.5(2) . . . . ?
B12 B7 B8 C2 -135.6(2) . . . . ?
C2 B7 B8 B3 34.9(2) . . . . ?
B6 B7 B8 B3 -0.5(3) . . . . ?
B11 B7 B8 B3 -63.6(3) . . . . ?
B12 B7 B8 B3 -100.7(2) . . . . ?
C2 B7 B8 B9 98.5(2) . . . . ?
B6 B7 B8 B9 63.0(3) . . . . ?
B11 B7 B8 B9 0.0(3) . . . . ?
B12 B7 B8 B9 -37.1(2) . . . . ?
C2 B7 B8 B12 135.6(2) . . . . ?
B6 B7 B8 B12 100.1(2) . . . . ?
B11 B7 B8 B12 37.1(2) . . . . ?
C1 B3 B9 B12 61.6(3) . . . . ?
C2 B3 B9 B12 2.8(3) . . . . ?
B8 B3 B9 B12 -36.7(2) . . . . ?
B4 B3 B9 B12 101.3(3) . . . . ?
C1 B3 B9 B4 -39.7(2) . . . . ?
C2 B3 B9 B4 -98.4(2) . . . . ?
B8 B3 B9 B4 -137.9(2) . . . . ?
C1 B3 B9 B8 98.2(2) . . . . ?
C2 B3 B9 B8 39.5(2) . . . . ?
B4 B3 B9 B8 137.9(2) . . . . ?
C1 B3 B9 B10 -2.4(3) . . . . ?
C2 B3 B9 B10 -61.1(3) . . . . ?
B8 B3 B9 B10 -100.6(3) . . . . ?
B4 B3 B9 B10 37.3(2) . . . . ?
C1 B4 B9 B3 39.6(2) . . . . ?
B5 B4 B9 B3 100.6(2) . . . . ?
B10 B4 B9 B3 138.5(2) . . . . ?
C1 B4 B9 B12 -61.4(3) . . . . ?
B5 B4 B9 B12 -0.3(3) . . . . ?
B10 B4 B9 B12 37.5(2) . . . . ?
B3 B4 B9 B12 -101.0(2) . . . . ?
C1 B4 B9 B8 2.3(3) . . . . ?
B5 B4 B9 B8 63.4(3) . . . . ?
B10 B4 B9 B8 101.2(3) . . . . ?
B3 B4 B9 B8 -37.3(2) . . . . ?
C1 B4 B9 B10 -98.9(2) . . . . ?
B5 B4 B9 B10 -37.8(2) . . . . ?
B3 B4 B9 B10 -138.5(2) . . . . ?
C2 B8 B9 B3 -39.5(2) . . . . ?
B7 B8 B9 B3 -101.7(2) . . . . ?
B12 B8 B9 B3 -139.2(2) . . . . ?
C2 B8 B9 B12 99.7(2) . . . . ?
B3 B8 B9 B12 139.2(2) . . . . ?
B7 B8 B9 B12 37.5(2) . . . . ?
C2 B8 B9 B4 -1.7(3) . . . . ?
B3 B8 B9 B4 37.8(2) . . . . ?
B7 B8 B9 B4 -63.9(3) . . . . ?
B12 B8 B9 B4 -101.3(3) . . . . ?
C2 B8 B9 B10 61.8(3) . . . . ?
B3 B8 B9 B10 101.3(2) . . . . ?
B7 B8 B9 B10 -0.4(3) . . . . ?
B12 B8 B9 B10 -37.9(2) . . . . ?
C1 B4 B10 B11 -2.1(3) . . . . ?
B9 B4 B10 B11 -100.0(3) . . . . ?
B5 B4 B10 B11 37.7(2) . . . . ?
B3 B4 B10 B11 -63.2(3) . . . . ?
C1 B4 B10 B5 -39.8(2) . . . . ?
B9 B4 B10 B5 -137.7(2) . . . . ?
B3 B4 B10 B5 -100.9(2) . . . . ?
C1 B4 B10 B9 97.9(2) . . . . ?
B5 B4 B10 B9 137.7(2) . . . . ?
B3 B4 B10 B9 36.8(2) . . . . ?
C1 B4 B10 B12 61.1(3) . . . . ?
B9 B4 B10 B12 -36.8(2) . . . . ?
B5 B4 B10 B12 100.9(3) . . . . ?
B3 B4 B10 B12 0.0(3) . . . . ?
C1 B5 B10 B4 39.9(2) . . . . ?
B6 B5 B10 B4 101.8(2) . . . . ?
B11 B5 B10 B4 138.0(2) . . . . ?
C1 B5 B10 B11 -98.1(2) . . . . ?
B6 B5 B10 B11 -36.2(2) . . . . ?
B4 B5 B10 B11 -138.0(2) . . . . ?
C1 B5 B10 B9 2.3(3) . . . . ?
B6 B5 B10 B9 64.2(3) . . . . ?
B4 B5 B10 B9 -37.6(2) . . . . ?
B11 B5 B10 B9 100.4(3) . . . . ?
C1 B5 B10 B12 -60.3(3) . . . . ?
B6 B5 B10 B12 1.6(3) . . . . ?
B4 B5 B10 B12 -100.2(3) . . . . ?
B11 B5 B10 B12 37.8(2) . . . . ?
B3 B9 B10 B4 -37.6(2) . . . . ?
B12 B9 B10 B4 -138.3(2) . . . . ?
B8 B9 B10 B4 -100.5(2) . . . . ?
B3 B9 B10 B11 63.6(3) . . . . ?
B12 B9 B10 B11 -37.2(2) . . . . ?
B4 B9 B10 B11 101.2(2) . . . . ?
B8 B9 B10 B11 0.7(3) . . . . ?
B3 B9 B10 B5 0.0(3) . . . . ?
B12 B9 B10 B5 -100.7(2) . . . . ?
B4 B9 B10 B5 37.6(2) . . . . ?
B8 B9 B10 B5 -62.9(3) . . . . ?
B3 B9 B10 B12 100.7(3) . . . . ?
B4 B9 B10 B12 138.3(2) . . . . ?
B8 B9 B10 B12 37.9(2) . . . . ?
C1 B6 B11 B12 -60.9(3) . . . . ?
C2 B6 B11 B12 -2.1(3) . . . . ?
B7 B6 B11 B12 37.0(2) . . . . ?
B5 B6 B11 B12 -100.6(2) . . . . ?
C1 B6 B11 B10 2.8(3) . . . . ?
C2 B6 B11 B10 61.6(3) . . . . ?
B7 B6 B11 B10 100.7(3) . . . . ?
B5 B6 B11 B10 -36.9(2) . . . . ?
C1 B6 B11 B7 -97.9(2) . . . . ?
C2 B6 B11 B7 -39.1(2) . . . . ?
B5 B6 B11 B7 -137.6(2) . . . . ?
C1 B6 B11 B5 39.70(19) . . . . ?
C2 B6 B11 B5 98.5(2) . . . . ?
B7 B6 B11 B5 137.6(2) . . . . ?
B4 B10 B11 B6 -0.4(3) . . . . ?
B5 B10 B11 B6 37.1(2) . . . . ?
B9 B10 B11 B6 -63.5(3) . . . . ?
B12 B10 B11 B6 -100.5(2) . . . . ?
B4 B10 B11 B12 100.1(3) . . . . ?
B5 B10 B11 B12 137.6(2) . . . . ?
B9 B10 B11 B12 37.0(2) . . . . ?
B4 B10 B11 B7 62.4(3) . . . . ?
B5 B10 B11 B7 99.9(2) . . . . ?
B9 B10 B11 B7 -0.7(3) . . . . ?
B12 B10 B11 B7 -37.7(2) . . . . ?
B4 B10 B11 B5 -37.5(2) . . . . ?
B9 B10 B11 B5 -100.6(2) . . . . ?
B12 B10 B11 B5 -137.6(2) . . . . ?
C2 B7 B11 B6 38.9(2) . . . . ?
B8 B7 B11 B6 101.5(2) . . . . ?
B12 B7 B11 B6 138.7(2) . . . . ?
C2 B7 B11 B12 -99.8(2) . . . . ?
B6 B7 B11 B12 -138.7(2) . . . . ?
B8 B7 B11 B12 -37.2(2) . . . . ?
C2 B7 B11 B10 -62.2(3) . . . . ?
B6 B7 B11 B10 -101.0(2) . . . . ?
B8 B7 B11 B10 0.4(3) . . . . ?
B12 B7 B11 B10 37.6(2) . . . . ?
C2 B7 B11 B5 1.0(3) . . . . ?
B6 B7 B11 B5 -37.8(2) . . . . ?
B8 B7 B11 B5 63.6(3) . . . . ?
B12 B7 B11 B5 100.8(3) . . . . ?
C1 B5 B11 B6 -40.0(2) . . . . ?
B4 B5 B11 B6 -101.3(2) . . . . ?
B10 B5 B11 B6 -138.8(2) . . . . ?
C1 B5 B11 B12 60.9(3) . . . . ?
B6 B5 B11 B12 100.9(2) . . . . ?
B4 B5 B11 B12 -0.4(3) . . . . ?
B10 B5 B11 B12 -37.9(2) . . . . ?
C1 B5 B11 B10 98.8(2) . . . . ?
B6 B5 B11 B10 138.8(2) . . . . ?
B4 B5 B11 B10 37.5(2) . . . . ?
C1 B5 B11 B7 -2.6(3) . . . . ?
B6 B5 B11 B7 37.4(2) . . . . ?
B4 B5 B11 B7 -63.8(3) . . . . ?
B10 B5 B11 B7 -101.3(3) . . . . ?
B3 B9 B12 B11 -64.1(3) . . . . ?
B4 B9 B12 B11 0.1(3) . . . . ?
B8 B9 B12 B11 -100.4(2) . . . . ?
B10 B9 B12 B11 37.4(2) . . . . ?
B3 B9 B12 B8 36.3(2) . . . . ?
B4 B9 B12 B8 100.5(2) . . . . ?
B10 B9 B12 B8 137.8(2) . . . . ?
B3 B9 B12 B10 -101.6(2) . . . . ?
B4 B9 B12 B10 -37.3(2) . . . . ?
B8 B9 B12 B10 -137.8(2) . . . . ?
B3 B9 B12 B7 -0.7(3) . . . . ?
B4 B9 B12 B7 63.5(3) . . . . ?
B8 B9 B12 B7 -37.0(2) . . . . ?
B10 B9 B12 B7 100.9(2) . . . . ?
B6 B11 B12 B9 63.8(3) . . . . ?
B10 B11 B12 B9 -37.6(2) . . . . ?
B7 B11 B12 B9 100.4(2) . . . . ?
B5 B11 B12 B9 0.2(3) . . . . ?
B6 B11 B12 B8 0.2(3) . . . . ?
B10 B11 B12 B8 -101.2(2) . . . . ?
B7 B11 B12 B8 36.9(2) . . . . ?
B5 B11 B12 B8 -63.4(3) . . . . ?
B6 B11 B12 B10 101.4(2) . . . . ?
B7 B11 B12 B10 138.0(2) . . . . ?
B5 B11 B12 B10 37.8(2) . . . . ?
B6 B11 B12 B7 -36.6(2) . . . . ?
B10 B11 B12 B7 -138.0(2) . . . . ?
B5 B11 B12 B7 -100.3(2) . . . . ?
C2 B8 B12 B9 -99.5(2) . . . . ?
B3 B8 B12 B9 -36.5(2) . . . . ?
B7 B8 B12 B9 -138.3(2) . . . . ?
C2 B8 B12 B11 1.7(3) . . . . ?
B3 B8 B12 B11 64.7(3) . . . . ?
B7 B8 B12 B11 -37.1(2) . . . . ?
B9 B8 B12 B11 101.2(2) . . . . ?
C2 B8 B12 B10 -61.7(3) . . . . ?
B3 B8 B12 B10 1.3(3) . . . . ?
B7 B8 B12 B10 -100.5(2) . . . . ?
B9 B8 B12 B10 37.8(2) . . . . ?
C2 B8 B12 B7 38.78(19) . . . . ?
B3 B8 B12 B7 101.8(2) . . . . ?
B9 B8 B12 B7 138.3(2) . . . . ?
B4 B10 B12 B9 37.0(2) . . . . ?
B11 B10 B12 B9 138.2(2) . . . . ?
B5 B10 B12 B9 100.2(2) . . . . ?
B4 B10 B12 B11 -101.2(2) . . . . ?
B5 B10 B12 B11 -38.0(2) . . . . ?
B9 B10 B12 B11 -138.2(2) . . . . ?
B4 B10 B12 B8 -0.8(3) . . . . ?
B11 B10 B12 B8 100.4(2) . . . . ?
B5 B10 B12 B8 62.4(3) . . . . ?
B9 B10 B12 B8 -37.8(2) . . . . ?
B4 B10 B12 B7 -63.7(3) . . . . ?
B11 B10 B12 B7 37.5(2) . . . . ?
B5 B10 B12 B7 -0.5(3) . . . . ?
B9 B10 B12 B7 -100.7(2) . . . . ?
C2 B7 B12 B9 -1.7(3) . . . . ?
B6 B7 B12 B9 -64.5(3) . . . . ?
B8 B7 B12 B9 37.3(2) . . . . ?
B11 B7 B12 B9 -101.2(2) . . . . ?
C2 B7 B12 B11 99.5(2) . . . . ?
B6 B7 B12 B11 36.7(2) . . . . ?
B8 B7 B12 B11 138.5(2) . . . . ?
C2 B7 B12 B8 -39.0(2) . . . . ?
B6 B7 B12 B8 -101.8(2) . . . . ?
B11 B7 B12 B8 -138.5(2) . . . . ?
C2 B7 B12 B10 62.0(3) . . . . ?
B6 B7 B12 B10 -0.8(3) . . . . ?
B8 B7 B12 B10 101.0(3) . . . . ?
B11 B7 B12 B10 -37.5(2) . . . . ?
Rh1 O1 C3 C4 -57.71(17) . . . . ?
Rh1 O1 C3 C1 60.10(19) . . . . ?
C2 C1 C3 O1 -39.4(3) . . . . ?
B5 C1 C3 O1 178.3(2) . . . . ?
B3 C1 C3 O1 28.0(3) . . . . ?
B4 C1 C3 O1 99.1(3) . . . . ?
B6 C1 C3 O1 -107.1(2) . . . . ?
C2 C1 C3 C4 77.3(2) . . . . ?
B5 C1 C3 C4 -65.0(3) . . . . ?
B3 C1 C3 C4 144.8(2) . . . . ?
B4 C1 C3 C4 -144.1(2) . . . . ?
B6 C1 C3 C4 9.6(3) . . . . ?
C8 N1 C4 C5 -0.1(3) . . . . ?
Rh1 N1 C4 C5 179.35(19) . . . . ?
C8 N1 C4 C3 178.8(2) . . . . ?
Rh1 N1 C4 C3 -1.7(2) . . . . ?
O1 C3 C4 N1 39.7(2) . . . . ?
C1 C3 C4 N1 -78.1(2) . . . . ?
O1 C3 C4 C5 -141.4(2) . . . . ?
C1 C3 C4 C5 100.8(3) . . . . ?
N1 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C5 C6 -179.5(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C4 N1 C8 C7 1.4(4) . . . . ?
Rh1 N1 C8 C7 -178.0(2) . . . . ?
C6 C7 C8 N1 -1.9(4) . . . . ?
C13 C9 C10 C11 3.3(3) . . . . ?
C14 C9 C10 C11 -177.5(3) . . . . ?
Rh1 C9 C10 C11 63.90(18) . . . . ?
C13 C9 C10 C15 175.8(3) . . . . ?
C14 C9 C10 C15 -5.1(5) . . . . ?
Rh1 C9 C10 C15 -123.6(3) . . . . ?
C13 C9 C10 Rh1 -60.60(19) . . . . ?
C14 C9 C10 Rh1 118.6(3) . . . . ?
C9 C10 C11 C12 -4.6(3) . . . . ?
C15 C10 C11 C12 -176.9(3) . . . . ?
Rh1 C10 C11 C12 59.73(18) . . . . ?
C9 C10 C11 C16 172.6(3) . . . . ?
C15 C10 C11 C16 0.3(5) . . . . ?
Rh1 C10 C11 C16 -123.1(3) . . . . ?
C9 C10 C11 Rh1 -64.34(18) . . . . ?
C15 C10 C11 Rh1 123.4(3) . . . . ?
C10 C11 C12 C13 4.2(3) . . . . ?
C16 C11 C12 C13 -173.1(3) . . . . ?
Rh1 C11 C12 C13 63.02(19) . . . . ?
C10 C11 C12 C17 176.8(3) . . . . ?
C16 C11 C12 C17 -0.5(4) . . . . ?
Rh1 C11 C12 C17 -124.3(3) . . . . ?
C10 C11 C12 Rh1 -58.85(18) . . . . ?
C16 C11 C12 Rh1 123.9(3) . . . . ?
C10 C9 C13 C12 -0.8(3) . . . . ?
C14 C9 C13 C12 -179.9(3) . . . . ?
Rh1 C9 C13 C12 -59.47(18) . . . . ?
C10 C9 C13 C18 -178.9(3) . . . . ?
C14 C9 C13 C18 2.0(5) . . . . ?
Rh1 C9 C13 C18 122.4(3) . . . . ?
C10 C9 C13 Rh1 58.71(19) . . . . ?
C14 C9 C13 Rh1 -120.4(3) . . . . ?
C11 C12 C13 C9 -2.1(3) . . . . ?
C17 C12 C13 C9 -174.8(3) . . . . ?
Rh1 C12 C13 C9 60.59(19) . . . . ?
C11 C12 C13 C18 176.0(3) . . . . ?
C17 C12 C13 C18 3.4(5) . . . . ?
Rh1 C12 C13 C18 -121.3(3) . . . . ?
C11 C12 C13 Rh1 -62.72(18) . . . . ?
C17 C12 C13 Rh1 124.6(3) . . . . ?

_refine_diff_density_max         0.917
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.099

