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

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

data_6b
_database_code_depnum_ccdc_archive 'CCDC 1481052'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H34 B10 Cl2 N2 Ru'
_chemical_formula_sum            'C18 H34 B10 Cl2 N2 Ru'
_chemical_formula_weight         558.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H37B10N2RuCl2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   11.8583(3)
_cell_length_b                   19.1551(4)
_cell_length_c                   12.2719(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.782(3)
_cell_angle_gamma                90
_cell_volume                     2570.05(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    119.99(12)
_cell_measurement_theta_max      73.1650
_cell_measurement_theta_min      4.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.907
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4773
_diffrn_reflns_point_group_measured_fraction_full 0.585
_diffrn_reflns_point_group_measured_fraction_max 0.564
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.344
_diffrn_reflns_theta_min         4.539
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   31.00   1.0000    9.0100
omega____ theta____ kappa____ phi______ frames
    -      -41.0434   37.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00   12.00   1.0000    9.0100
omega____ theta____ kappa____ phi______ frames
    -      -41.0434   37.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -39.00   31.00   1.0000    9.0100
omega____ theta____ kappa____ phi______ frames
    -      -41.0434   37.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega  -44.00    9.00   1.0000    9.0100
omega____ theta____ kappa____ phi______ frames
    -      -41.0434   37.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   44.00   73.00   1.0000   36.0500
omega____ theta____ kappa____ phi______ frames
    -      106.0180  -45.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   48.00   95.00   1.0000   36.0500
omega____ theta____ kappa____ phi______ frames
    -      106.0180  -45.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00   85.00   1.0000   36.0500
omega____ theta____ kappa____ phi______ frames
    -      106.0180  -30.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   61.00   90.00   1.0000   36.0500
omega____ theta____ kappa____ phi______ frames
    -      106.0180  -30.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  171.00   1.0000   36.0500
omega____ theta____ kappa____ phi______ frames
    -      106.0180   45.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 10 omega  126.00  178.00   1.0000   36.0500
omega____ theta____ kappa____ phi______ frames
    -      106.0180   45.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00   90.00   1.0000   36.0500
omega____ theta____ kappa____ phi______ frames
    -      106.0180  -30.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   90.00   1.0000   36.0500
omega____ theta____ kappa____ phi______ frames
    -      106.0180  -30.0000  120.0000 60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0205956000
_diffrn_orient_matrix_UB_12      0.0227417000
_diffrn_orient_matrix_UB_13      -0.1112206000
_diffrn_orient_matrix_UB_21      -0.0963057000
_diffrn_orient_matrix_UB_22      0.0580166000
_diffrn_orient_matrix_UB_23      -0.0221543000
_diffrn_orient_matrix_UB_31      0.1008176000
_diffrn_orient_matrix_UB_32      0.0508854000
_diffrn_orient_matrix_UB_33      0.0752075000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.165
_reflns_Friedel_fraction_full    0.170
_reflns_Friedel_fraction_max     0.160
_reflns_number_gt                2839
_reflns_number_total             2923
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.010(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0905P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          
"'Thermal parameters of C9-C14 (p-cymene ring) restrained with RIGU"
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C9, C14, C13, C12, C11, C10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C10(H10), C13(H13), C14(H14), C6(H6)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
3.e Boron cage BH refined with riding coordinates:
 C1(H1), B4(H4), B3(H3), B8(H8), B5(H5A), B12(H12), B9(H9), B10(H10A), B6(H6A),
  B11(H11A), B7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ru1 Ru 0.81335(4) 0.13566(2) 0.66563(4) 0.01539(18) Uani 1 1 d . . . . .
Cl1 Cl 0.7414(2) 0.12329(11) 0.82371(17) 0.0232(4) Uani 1 1 d . . . . .
Cl2 Cl 0.99756(17) 0.18551(10) 0.81438(16) 0.0220(4) Uani 1 1 d . . . . .
C2 C 1.1043(8) 0.3719(4) 0.7123(8) 0.0205(16) Uani 1 1 d . . . . .
N2 N 0.7831(6) 0.2941(4) 0.6024(6) 0.0183(13) Uani 1 1 d . . . . .
C1 C 1.1388(8) 0.3768(5) 0.5944(7) 0.0214(16) Uani 1 1 d . . . . .
H1 H 1.0689 0.3654 0.5063 0.026 Uiso 1 1 calc R . . . .
C3 C 0.9752(8) 0.3544(5) 0.7013(8) 0.0215(16) Uani 1 1 d . . . . .
H3A H 0.9796 0.3350 0.7759 0.026 Uiso 1 1 calc R . . . .
H3B H 0.9287 0.3974 0.6883 0.026 Uiso 1 1 calc R . . . .
B4 B 1.2852(10) 0.3521(6) 0.6233(10) 0.029(2) Uani 1 1 d . . . . .
H4 H 1.3159 0.3261 0.5596 0.034 Uiso 1 1 calc R . . . .
B3 B 1.1934(9) 0.3070(5) 0.6881(8) 0.0221(18) Uani 1 1 d . . . . .
H3 H 1.1639 0.2525 0.6666 0.027 Uiso 1 1 calc R . . . .
C4 C 0.9060(7) 0.3036(4) 0.6037(7) 0.0178(14) Uani 1 1 d . . . . .
H4A H 0.9009 0.3217 0.5281 0.021 Uiso 1 1 calc R . . . .
H4B H 0.9485 0.2592 0.6174 0.021 Uiso 1 1 calc R . . . .
N1 N 0.6172(6) 0.2515(3) 0.6108(6) 0.0172(13) Uani 1 1 d . . . . .
C8 C 0.5253(8) 0.2069(5) 0.6225(8) 0.0256(17) Uani 1 1 d . . . . .
H8A H 0.5405 0.1595 0.6067 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.4462 0.2211 0.5672 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.5278 0.2103 0.7014 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.7360(7) 0.2338(4) 0.6286(6) 0.0155(14) Uani 1 1 d . . . . .
C5 C 0.6972(8) 0.3466(4) 0.5704(7) 0.0204(15) Uani 1 1 d . . . . .
H5 H 0.7084 0.3919 0.5489 0.024 Uiso 1 1 calc R . . . .
B8 B 1.3472(10) 0.3309(5) 0.7776(10) 0.028(2) Uani 1 1 d . . . . .
H8 H 1.4193 0.2914 0.8152 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8151(10) 0.0181(4) 0.6511(8) 0.0210(14) Uani 1 1 d . U . . .
C11 C 0.7018(8) 0.0485(4) 0.5776(7) 0.0191(13) Uani 1 1 d . U . . .
H11 H 0.6309 0.0341 0.5864 0.023 Uiso 1 1 calc R . . . .
C10 C 0.6924(8) 0.0995(4) 0.4919(7) 0.0203(14) Uani 1 1 d . U . . .
H10 H 0.6161 0.1161 0.4422 0.024 Uiso 1 1 calc R . . . .
C13 C 0.9213(8) 0.0460(4) 0.6427(8) 0.0236(14) Uani 1 1 d . U . . .
H13 H 0.9976 0.0288 0.6914 0.028 Uiso 1 1 calc R . . . .
B5 B 1.2434(10) 0.4421(6) 0.6068(9) 0.026(2) Uani 1 1 d . . . . .
H5A H 1.2475 0.4741 0.5339 0.031 Uiso 1 1 calc R . . . .
B12 B 1.3408(9) 0.4082(6) 0.8548(9) 0.0268(19) Uani 1 1 d . . . . .
H12 H 1.4098 0.4189 0.9437 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9136(8) 0.1005(5) 0.5603(8) 0.0232(14) Uani 1 1 d . U . . .
H14 H 0.9854 0.1195 0.5594 0.028 Uiso 1 1 calc R . . . .
B9 B 1.3762(10) 0.4139(6) 0.7267(10) 0.025(2) Uani 1 1 d . . . . .
H9 H 1.4681 0.4280 0.7319 0.030 Uiso 1 1 calc R . . . .
C6 C 0.5942(7) 0.3206(4) 0.5760(7) 0.0212(15) Uani 1 1 d . . . . .
H6 H 0.5211 0.3445 0.5596 0.025 Uiso 1 1 calc R . . . .
B10 B 1.2769(10) 0.4759(5) 0.7506(9) 0.0257(19) Uani 1 1 d . . . . .
H10A H 1.3044 0.5306 0.7724 0.031 Uiso 1 1 calc R . . . .
B6 B 1.1250(9) 0.4529(5) 0.6598(8) 0.0222(17) Uani 1 1 d . . . . .
H6A H 1.0518 0.4914 0.6198 0.027 Uiso 1 1 calc R . . . .
B11 B 1.1843(9) 0.4327(5) 0.8133(9) 0.0245(19) Uani 1 1 d . . . . .
H11A H 1.1496 0.4590 0.8738 0.029 Uiso 1 1 calc R . . . .
B7 B 1.2294(9) 0.3433(5) 0.8319(9) 0.0229(17) Uani 1 1 d . . . . .
H7 H 1.2246 0.3118 0.9049 0.028 Uiso 1 1 calc R . . . .
C16 C 0.8172(9) -0.0359(5) 0.7418(8) 0.0289(19) Uani 1 1 d . . . . .
H16 H 0.7526 -0.0231 0.7693 0.035 Uiso 1 1 calc R . . . .
C15 C 0.7902(10) 0.1813(5) 0.3928(8) 0.032(2) Uani 1 1 d . . . . .
H15A H 0.7348 0.2167 0.3972 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.7594 0.1612 0.3150 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.8690 0.2018 0.4088 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.7831(12) -0.1071(5) 0.6821(12) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.7116 -0.1025 0.6106 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.7668 -0.1391 0.7344 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.8497 -0.1244 0.6638 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.9350(13) -0.0391(6) 0.8497(10) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.9986 -0.0579 0.8282 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.9241 -0.0685 0.9082 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.9573 0.0070 0.8813 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.8020(9) 0.1258(4) 0.4817(8) 0.0226(14) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4145(18) . ?
Ru1 Cl2 2.435(2) . ?
Ru1 C7 2.064(7) . ?
Ru1 C12 2.260(7) . ?
Ru1 C11 2.145(8) . ?
Ru1 C10 2.171(7) . ?
Ru1 C13 2.224(8) . ?
Ru1 C14 2.174(7) . ?
Ru1 C9 2.216(8) . ?
C2 C1 1.652(11) . ?
C2 C3 1.521(12) . ?
C2 B3 1.730(12) . ?
C2 B6 1.733(13) . ?
C2 B11 1.697(13) . ?
C2 B7 1.723(13) . ?
N2 C4 1.463(10) . ?
N2 C7 1.374(10) . ?
N2 C5 1.376(11) . ?
C1 H1 1.1000 . ?
C1 B4 1.699(13) . ?
C1 B3 1.718(13) . ?
C1 B5 1.727(14) . ?
C1 B6 1.702(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(12) . ?
B4 H4 1.1000 . ?
B4 B3 1.799(14) . ?
B4 B8 1.793(16) . ?
B4 B5 1.785(17) . ?
B4 B9 1.766(16) . ?
B3 H3 1.1000 . ?
B3 B8 1.786(14) . ?
B3 B7 1.787(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1 C8 1.434(10) . ?
N1 C7 1.382(10) . ?
N1 C6 1.385(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.347(12) . ?
B8 H8 1.1000 . ?
B8 B12 1.775(15) . ?
B8 B9 1.790(15) . ?
B8 B7 1.781(14) . ?
C12 C11 1.421(13) . ?
C12 C13 1.409(13) . ?
C12 C16 1.512(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.407(12) . ?
C10 H10 0.9300 . ?
C10 C9 1.444(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.430(13) . ?
B5 H5A 1.1000 . ?
B5 B9 1.774(14) . ?
B5 B10 1.774(14) . ?
B5 B6 1.773(13) . ?
B12 H12 1.1000 . ?
B12 B9 1.781(15) . ?
B12 B10 1.772(14) . ?
B12 B11 1.786(14) . ?
B12 B7 1.756(14) . ?
C14 H14 0.9300 . ?
C14 C9 1.389(14) . ?
B9 H9 1.1000 . ?
B9 B10 1.775(15) . ?
C6 H6 0.9300 . ?
B10 H10A 1.1000 . ?
B10 B6 1.767(15) . ?
B10 B11 1.770(14) . ?
B6 H6A 1.1000 . ?
B6 B11 1.779(13) . ?
B11 H11A 1.1000 . ?
B11 B7 1.783(15) . ?
B7 H7 1.1000 . ?
C16 H16 0.9800 . ?
C16 C17 1.527(14) . ?
C16 C18 1.508(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C9 1.491(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 85.97(7) . . ?
C7 Ru1 Cl1 90.1(2) . . ?
C7 Ru1 Cl2 90.0(2) . . ?
C7 Ru1 C12 155.1(3) . . ?
C7 Ru1 C11 117.6(3) . . ?
C7 Ru1 C10 90.4(3) . . ?
C7 Ru1 C13 154.7(3) . . ?
C7 Ru1 C14 116.8(3) . . ?
C7 Ru1 C9 90.4(3) . . ?
C12 Ru1 Cl1 89.0(2) . . ?
C12 Ru1 Cl2 114.7(3) . . ?
C11 Ru1 Cl1 89.3(2) . . ?
C11 Ru1 Cl2 152.0(2) . . ?
C11 Ru1 C12 37.5(4) . . ?
C11 Ru1 C10 38.1(3) . . ?
C11 Ru1 C13 66.9(3) . . ?
C11 Ru1 C14 80.3(3) . . ?
C11 Ru1 C9 68.8(3) . . ?
C10 Ru1 Cl1 116.9(2) . . ?
C10 Ru1 Cl2 157.1(2) . . ?
C10 Ru1 C12 68.1(3) . . ?
C10 Ru1 C13 79.8(3) . . ?
C10 Ru1 C14 67.9(3) . . ?
C10 Ru1 C9 38.4(3) . . ?
C13 Ru1 Cl1 115.2(2) . . ?
C13 Ru1 Cl2 90.3(2) . . ?
C13 Ru1 C12 36.6(3) . . ?
C14 Ru1 Cl1 153.1(3) . . ?
C14 Ru1 Cl2 91.7(2) . . ?
C14 Ru1 C12 67.7(3) . . ?
C14 Ru1 C13 37.9(3) . . ?
C14 Ru1 C9 36.9(4) . . ?
C9 Ru1 Cl1 155.3(3) . . ?
C9 Ru1 Cl2 118.7(3) . . ?
C9 Ru1 C12 80.4(3) . . ?
C9 Ru1 C13 67.5(3) . . ?
C1 C2 B3 61.0(5) . . ?
C1 C2 B6 60.3(5) . . ?
C1 C2 B11 110.0(7) . . ?
C1 C2 B7 109.9(6) . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 B3 119.1(7) . . ?
C3 C2 B6 116.6(7) . . ?
C3 C2 B11 118.4(7) . . ?
C3 C2 B7 120.7(7) . . ?
B3 C2 B6 113.3(6) . . ?
B11 C2 B3 114.4(7) . . ?
B11 C2 B6 62.5(5) . . ?
B11 C2 B7 62.8(6) . . ?
B7 C2 B3 62.3(6) . . ?
B7 C2 B6 113.7(7) . . ?
C7 N2 C4 126.5(7) . . ?
C7 N2 C5 111.0(7) . . ?
C5 N2 C4 122.4(7) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 B4 112.4(7) . . ?
C2 C1 B3 61.7(5) . . ?
C2 C1 B5 112.1(7) . . ?
C2 C1 B6 62.2(5) . . ?
B4 C1 H1 118.0 . . ?
B4 C1 B3 63.5(6) . . ?
B4 C1 B5 62.8(6) . . ?
B4 C1 B6 114.6(7) . . ?
B3 C1 H1 116.6 . . ?
B3 C1 B5 115.7(7) . . ?
B5 C1 H1 118.2 . . ?
B6 C1 H1 117.4 . . ?
B6 C1 B3 115.5(6) . . ?
B6 C1 B5 62.3(6) . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.5(7) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C1 B4 H4 124.8 . . ?
C1 B4 B3 58.7(5) . . ?
C1 B4 B8 104.5(7) . . ?
C1 B4 B5 59.4(6) . . ?
C1 B4 B9 104.7(8) . . ?
B3 B4 H4 121.3 . . ?
B8 B4 H4 122.3 . . ?
B8 B4 B3 59.7(6) . . ?
B5 B4 H4 120.7 . . ?
B5 B4 B3 109.0(7) . . ?
B5 B4 B8 108.7(8) . . ?
B9 B4 H4 122.4 . . ?
B9 B4 B3 108.1(8) . . ?
B9 B4 B8 60.4(6) . . ?
B9 B4 B5 59.9(6) . . ?
C2 B3 B4 104.2(7) . . ?
C2 B3 H3 124.4 . . ?
C2 B3 B8 104.8(7) . . ?
C2 B3 B7 58.6(5) . . ?
C1 B3 C2 57.2(5) . . ?
C1 B3 B4 57.7(6) . . ?
C1 B3 H3 125.1 . . ?
C1 B3 B8 104.0(7) . . ?
C1 B3 B7 104.0(6) . . ?
B4 B3 H3 122.7 . . ?
B8 B3 B4 60.0(6) . . ?
B8 B3 H3 123.0 . . ?
B8 B3 B7 59.8(5) . . ?
B7 B3 B4 107.2(7) . . ?
B7 B3 H3 122.5 . . ?
N2 C4 C3 108.7(6) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C7 N1 C8 127.3(7) . . ?
C7 N1 C6 110.5(6) . . ?
C6 N1 C8 122.2(7) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C7 Ru1 129.2(5) . . ?
N2 C7 N1 103.8(6) . . ?
N1 C7 Ru1 126.6(5) . . ?
N2 C5 H5 126.3 . . ?
C6 C5 N2 107.5(7) . . ?
C6 C5 H5 126.3 . . ?
B4 B8 H8 122.2 . . ?
B3 B8 B4 60.3(6) . . ?
B3 B8 H8 121.7 . . ?
B3 B8 B9 107.6(7) . . ?
B12 B8 B4 106.9(8) . . ?
B12 B8 B3 107.3(7) . . ?
B12 B8 H8 122.5 . . ?
B12 B8 B9 59.9(6) . . ?
B12 B8 B7 59.2(6) . . ?
B9 B8 B4 59.1(6) . . ?
B9 B8 H8 122.2 . . ?
B7 B8 B4 107.7(7) . . ?
B7 B8 B3 60.1(5) . . ?
B7 B8 H8 122.0 . . ?
B7 B8 B9 107.3(7) . . ?
C11 C12 Ru1 66.8(4) . . ?
C11 C12 C16 119.3(8) . . ?
C13 C12 Ru1 70.3(4) . . ?
C13 C12 C11 116.7(8) . . ?
C13 C12 C16 123.6(9) . . ?
C16 C12 Ru1 128.4(6) . . ?
Ru1 C11 H11 125.5 . . ?
C12 C11 Ru1 75.6(5) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 Ru1 72.0(4) . . ?
C10 C11 C12 122.7(8) . . ?
C10 C11 H11 118.6 . . ?
Ru1 C10 H10 129.8 . . ?
C11 C10 Ru1 69.9(4) . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(8) . . ?
C9 C10 Ru1 72.5(4) . . ?
C9 C10 H10 120.2 . . ?
Ru1 C13 H13 131.0 . . ?
C12 C13 Ru1 73.1(5) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(8) . . ?
C14 C13 Ru1 69.2(4) . . ?
C14 C13 H13 119.5 . . ?
C1 B5 B4 57.9(6) . . ?
C1 B5 H5A 126.0 . . ?
C1 B5 B9 103.2(7) . . ?
C1 B5 B10 103.2(7) . . ?
C1 B5 B6 58.2(5) . . ?
B4 B5 H5A 122.1 . . ?
B9 B5 B4 59.5(6) . . ?
B9 B5 H5A 122.7 . . ?
B9 B5 B10 60.1(6) . . ?
B10 B5 B4 107.1(7) . . ?
B10 B5 H5A 122.9 . . ?
B6 B5 B4 107.2(7) . . ?
B6 B5 H5A 121.6 . . ?
B6 B5 B9 107.8(7) . . ?
B6 B5 B10 59.8(6) . . ?
B8 B12 H12 121.0 . . ?
B8 B12 B9 60.4(6) . . ?
B8 B12 B11 108.7(7) . . ?
B9 B12 H12 121.6 . . ?
B9 B12 B11 107.8(7) . . ?
B10 B12 B8 108.6(7) . . ?
B10 B12 H12 121.7 . . ?
B10 B12 B9 60.0(6) . . ?
B10 B12 B11 59.7(6) . . ?
B11 B12 H12 121.7 . . ?
B7 B12 B8 60.6(6) . . ?
B7 B12 H12 121.1 . . ?
B7 B12 B9 108.8(8) . . ?
B7 B12 B10 108.5(7) . . ?
B7 B12 B11 60.4(6) . . ?
Ru1 C14 H14 126.9 . . ?
C13 C14 Ru1 72.9(4) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 Ru1 73.2(4) . . ?
C9 C14 C13 121.9(8) . . ?
C9 C14 H14 119.0 . . ?
B4 B9 B8 60.6(6) . . ?
B4 B9 B5 60.6(6) . . ?
B4 B9 B12 107.8(7) . . ?
B4 B9 H9 121.5 . . ?
B4 B9 B10 107.9(8) . . ?
B8 B9 H9 121.3 . . ?
B5 B9 B8 109.4(7) . . ?
B5 B9 B12 108.3(7) . . ?
B5 B9 H9 120.9 . . ?
B5 B9 B10 60.0(6) . . ?
B12 B9 B8 59.6(6) . . ?
B12 B9 H9 122.1 . . ?
B10 B9 B8 107.9(7) . . ?
B10 B9 B12 59.8(6) . . ?
B10 B9 H9 122.1 . . ?
N1 C6 H6 126.4 . . ?
C5 C6 N1 107.2(7) . . ?
C5 C6 H6 126.4 . . ?
B5 B10 B9 60.0(6) . . ?
B5 B10 H10A 121.4 . . ?
B12 B10 B5 108.7(7) . . ?
B12 B10 B9 60.3(6) . . ?
B12 B10 H10A 121.2 . . ?
B9 B10 H10A 121.7 . . ?
B6 B10 B5 60.1(6) . . ?
B6 B10 B12 108.6(7) . . ?
B6 B10 B9 108.0(7) . . ?
B6 B10 H10A 121.6 . . ?
B6 B10 B11 60.4(5) . . ?
B11 B10 B5 108.9(7) . . ?
B11 B10 B12 60.5(5) . . ?
B11 B10 B9 108.8(7) . . ?
B11 B10 H10A 121.0 . . ?
C2 B6 B5 106.2(7) . . ?
C2 B6 B10 104.2(7) . . ?
C2 B6 H6A 124.4 . . ?
C2 B6 B11 57.8(5) . . ?
C1 B6 C2 57.5(5) . . ?
C1 B6 B5 59.6(6) . . ?
C1 B6 B10 104.5(7) . . ?
C1 B6 H6A 124.6 . . ?
C1 B6 B11 104.0(7) . . ?
B5 B6 H6A 120.9 . . ?
B5 B6 B11 108.6(7) . . ?
B10 B6 B5 60.1(6) . . ?
B10 B6 H6A 123.4 . . ?
B10 B6 B11 59.9(5) . . ?
B11 B6 H6A 122.6 . . ?
C2 B11 B12 104.7(7) . . ?
C2 B11 B10 105.6(7) . . ?
C2 B11 B6 59.8(5) . . ?
C2 B11 H11A 123.8 . . ?
C2 B11 B7 59.3(5) . . ?
B12 B11 H11A 123.1 . . ?
B10 B11 B12 59.8(6) . . ?
B10 B11 B6 59.7(6) . . ?
B10 B11 H11A 122.5 . . ?
B10 B11 B7 107.4(7) . . ?
B6 B11 B12 107.5(7) . . ?
B6 B11 H11A 121.1 . . ?
B6 B11 B7 108.7(7) . . ?
B7 B11 B12 59.0(6) . . ?
B7 B11 H11A 121.6 . . ?
C2 B7 B3 59.0(5) . . ?
C2 B7 B8 105.4(7) . . ?
C2 B7 B12 104.9(7) . . ?
C2 B7 B11 57.9(5) . . ?
C2 B7 H7 124.7 . . ?
B3 B7 H7 121.6 . . ?
B8 B7 B3 60.1(6) . . ?
B8 B7 B11 108.6(7) . . ?
B8 B7 H7 121.8 . . ?
B12 B7 B3 108.1(7) . . ?
B12 B7 B8 60.3(6) . . ?
B12 B7 B11 60.6(6) . . ?
B12 B7 H7 122.0 . . ?
B11 B7 B3 107.6(7) . . ?
B11 B7 H7 121.6 . . ?
C12 C16 H16 106.9 . . ?
C12 C16 C17 109.3(8) . . ?
C17 C16 H16 106.9 . . ?
C18 C16 C12 114.8(8) . . ?
C18 C16 H16 106.9 . . ?
C18 C16 C17 111.6(9) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C9 Ru1 69.1(4) . . ?
C10 C9 C15 118.7(9) . . ?
C14 C9 Ru1 69.9(5) . . ?
C14 C9 C10 117.7(8) . . ?
C14 C9 C15 123.5(9) . . ?
C15 C9 Ru1 129.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 C12 C11 C10 57.1(6) . . . . ?
Ru1 C12 C13 C14 -52.0(7) . . . . ?
Ru1 C12 C16 C17 164.8(8) . . . . ?
Ru1 C12 C16 C18 -69.0(12) . . . . ?
Ru1 C11 C10 C9 54.8(6) . . . . ?
Ru1 C10 C9 C14 52.0(6) . . . . ?
Ru1 C10 C9 C15 -124.6(7) . . . . ?
Ru1 C13 C14 C9 -56.8(7) . . . . ?
Ru1 C14 C9 C10 -51.6(6) . . . . ?
Ru1 C14 C9 C15 124.8(8) . . . . ?
C2 C1 B4 B3 39.0(7) . . . . ?
C2 C1 B4 B8 -0.9(10) . . . . ?
C2 C1 B4 B5 -104.3(8) . . . . ?
C2 C1 B4 B9 -63.5(9) . . . . ?
C2 C1 B3 B4 -138.7(7) . . . . ?
C2 C1 B3 B8 -98.8(7) . . . . ?
C2 C1 B3 B7 -37.0(6) . . . . ?
C2 C1 B5 B4 104.7(8) . . . . ?
C2 C1 B5 B9 64.4(8) . . . . ?
C2 C1 B5 B10 2.6(9) . . . . ?
C2 C1 B5 B6 -38.5(7) . . . . ?
C2 C1 B6 B5 139.3(7) . . . . ?
C2 C1 B6 B10 97.8(7) . . . . ?
C2 C1 B6 B11 35.8(6) . . . . ?
C2 C3 C4 N2 -178.2(7) . . . . ?
C2 B3 B8 B4 -98.1(7) . . . . ?
C2 B3 B8 B12 1.9(9) . . . . ?
C2 B3 B8 B9 -61.3(8) . . . . ?
C2 B3 B8 B7 39.0(6) . . . . ?
C2 B3 B7 B8 -134.6(7) . . . . ?
C2 B3 B7 B12 -96.8(7) . . . . ?
C2 B3 B7 B11 -32.8(6) . . . . ?
C2 B6 B11 B12 97.1(7) . . . . ?
C2 B6 B11 B10 134.5(7) . . . . ?
C2 B6 B11 B7 34.8(6) . . . . ?
C2 B11 B7 B3 33.3(6) . . . . ?
C2 B11 B7 B8 96.8(7) . . . . ?
C2 B11 B7 B12 134.6(7) . . . . ?
N2 C5 C6 N1 -0.5(9) . . . . ?
C1 C2 C3 C4 34.5(11) . . . . ?
C1 C2 B3 B4 35.2(7) . . . . ?
C1 C2 B3 B8 97.4(7) . . . . ?
C1 C2 B3 B7 136.9(7) . . . . ?
C1 C2 B6 B5 -35.8(6) . . . . ?
C1 C2 B6 B10 -98.3(7) . . . . ?
C1 C2 B6 B11 -137.9(7) . . . . ?
C1 C2 B11 B12 -63.6(8) . . . . ?
C1 C2 B11 B10 -1.5(9) . . . . ?
C1 C2 B11 B6 38.3(6) . . . . ?
C1 C2 B11 B7 -102.7(7) . . . . ?
C1 C2 B7 B3 -39.5(6) . . . . ?
C1 C2 B7 B8 0.3(9) . . . . ?
C1 C2 B7 B12 63.0(9) . . . . ?
C1 C2 B7 B11 102.9(7) . . . . ?
C1 B4 B3 C2 -34.9(6) . . . . ?
C1 B4 B3 B8 -134.1(7) . . . . ?
C1 B4 B3 B7 -96.0(7) . . . . ?
C1 B4 B8 B3 39.4(6) . . . . ?
C1 B4 B8 B12 -61.3(9) . . . . ?
C1 B4 B8 B9 -98.9(8) . . . . ?
C1 B4 B8 B7 1.0(10) . . . . ?
C1 B4 B5 B9 133.1(7) . . . . ?
C1 B4 B5 B10 95.1(8) . . . . ?
C1 B4 B5 B6 32.2(7) . . . . ?
C1 B4 B9 B8 98.6(8) . . . . ?
C1 B4 B9 B5 -40.5(7) . . . . ?
C1 B4 B9 B12 60.9(10) . . . . ?
C1 B4 B9 B10 -2.3(10) . . . . ?
C1 B3 B8 B4 -38.8(6) . . . . ?
C1 B3 B8 B12 61.1(8) . . . . ?
C1 B3 B8 B9 -2.0(9) . . . . ?
C1 B3 B8 B7 98.2(7) . . . . ?
C1 B3 B7 C2 36.3(6) . . . . ?
C1 B3 B7 B8 -98.3(7) . . . . ?
C1 B3 B7 B12 -60.5(8) . . . . ?
C1 B3 B7 B11 3.5(8) . . . . ?
C1 B5 B9 B4 39.4(6) . . . . ?
C1 B5 B9 B8 2.2(9) . . . . ?
C1 B5 B9 B12 -61.2(8) . . . . ?
C1 B5 B9 B10 -97.8(7) . . . . ?
C1 B5 B10 B12 60.9(9) . . . . ?
C1 B5 B10 B9 97.8(7) . . . . ?
C1 B5 B10 B6 -40.3(6) . . . . ?
C1 B5 B10 B11 -3.4(9) . . . . ?
C1 B5 B6 C2 34.9(6) . . . . ?
C1 B5 B6 B10 132.2(7) . . . . ?
C1 B5 B6 B11 95.7(7) . . . . ?
C1 B6 B11 C2 -35.6(6) . . . . ?
C1 B6 B11 B12 61.5(8) . . . . ?
C1 B6 B11 B10 98.8(7) . . . . ?
C1 B6 B11 B7 -0.9(8) . . . . ?
C3 C2 C1 B4 -148.1(8) . . . . ?
C3 C2 C1 B3 -108.4(8) . . . . ?
C3 C2 C1 B5 143.4(8) . . . . ?
C3 C2 C1 B6 104.9(9) . . . . ?
C3 C2 B3 C1 111.6(9) . . . . ?
C3 C2 B3 B4 146.7(8) . . . . ?
C3 C2 B3 B8 -151.1(8) . . . . ?
C3 C2 B3 B7 -111.6(9) . . . . ?
C3 C2 B6 C1 -112.3(8) . . . . ?
C3 C2 B6 B5 -148.1(7) . . . . ?
C3 C2 B6 B10 149.3(7) . . . . ?
C3 C2 B6 B11 109.8(8) . . . . ?
C3 C2 B11 B12 151.1(8) . . . . ?
C3 C2 B11 B10 -146.7(8) . . . . ?
C3 C2 B11 B6 -107.0(8) . . . . ?
C3 C2 B11 B7 112.0(9) . . . . ?
C3 C2 B7 B3 109.1(8) . . . . ?
C3 C2 B7 B8 148.9(8) . . . . ?
C3 C2 B7 B12 -148.4(8) . . . . ?
C3 C2 B7 B11 -108.5(8) . . . . ?
B4 C1 B3 C2 138.7(7) . . . . ?
B4 C1 B3 B8 39.9(7) . . . . ?
B4 C1 B3 B7 101.7(7) . . . . ?
B4 C1 B5 B9 -40.2(7) . . . . ?
B4 C1 B5 B10 -102.1(8) . . . . ?
B4 C1 B5 B6 -143.2(8) . . . . ?
B4 C1 B6 C2 -103.4(8) . . . . ?
B4 C1 B6 B5 35.9(7) . . . . ?
B4 C1 B6 B10 -5.6(9) . . . . ?
B4 C1 B6 B11 -67.6(9) . . . . ?
B4 B3 B8 B12 99.9(8) . . . . ?
B4 B3 B8 B9 36.8(7) . . . . ?
B4 B3 B8 B7 137.0(8) . . . . ?
B4 B3 B7 C2 96.4(7) . . . . ?
B4 B3 B7 B8 -38.2(7) . . . . ?
B4 B3 B7 B12 -0.4(9) . . . . ?
B4 B3 B7 B11 63.6(8) . . . . ?
B4 B8 B12 B9 -37.2(7) . . . . ?
B4 B8 B12 B10 -0.3(9) . . . . ?
B4 B8 B12 B11 63.1(9) . . . . ?
B4 B8 B12 B7 100.9(8) . . . . ?
B4 B8 B9 B5 37.2(7) . . . . ?
B4 B8 B9 B12 137.5(7) . . . . ?
B4 B8 B9 B10 100.9(8) . . . . ?
B4 B8 B7 C2 -0.8(9) . . . . ?
B4 B8 B7 B3 38.5(7) . . . . ?
B4 B8 B7 B12 -99.4(8) . . . . ?
B4 B8 B7 B11 -61.5(9) . . . . ?
B4 B5 B9 B8 -37.2(7) . . . . ?
B4 B5 B9 B12 -100.6(8) . . . . ?
B4 B5 B9 B10 -137.1(8) . . . . ?
B4 B5 B10 B12 0.9(10) . . . . ?
B4 B5 B10 B9 37.8(7) . . . . ?
B4 B5 B10 B6 -100.3(8) . . . . ?
B4 B5 B10 B11 -63.4(9) . . . . ?
B4 B5 B6 C2 2.8(9) . . . . ?
B4 B5 B6 C1 -32.1(7) . . . . ?
B4 B5 B6 B10 100.1(8) . . . . ?
B4 B5 B6 B11 63.6(9) . . . . ?
B4 B9 B10 B5 -38.5(7) . . . . ?
B4 B9 B10 B12 100.6(8) . . . . ?
B4 B9 B10 B6 -1.0(10) . . . . ?
B4 B9 B10 B11 63.0(9) . . . . ?
B3 C2 C1 B4 -39.7(7) . . . . ?
B3 C2 C1 B5 -108.2(8) . . . . ?
B3 C2 C1 B6 -146.7(7) . . . . ?
B3 C2 C3 C4 -37.3(11) . . . . ?
B3 C2 B6 C1 31.5(6) . . . . ?
B3 C2 B6 B5 -4.3(9) . . . . ?
B3 C2 B6 B10 -66.8(8) . . . . ?
B3 C2 B6 B11 -106.4(8) . . . . ?
B3 C2 B11 B12 2.7(9) . . . . ?
B3 C2 B11 B10 64.9(9) . . . . ?
B3 C2 B11 B6 104.7(7) . . . . ?
B3 C2 B11 B7 -36.4(7) . . . . ?
B3 C2 B7 B8 39.8(6) . . . . ?
B3 C2 B7 B12 102.5(8) . . . . ?
B3 C2 B7 B11 142.4(7) . . . . ?
B3 C1 B4 B8 -39.8(7) . . . . ?
B3 C1 B4 B5 -143.2(7) . . . . ?
B3 C1 B4 B9 -102.5(8) . . . . ?
B3 C1 B5 B4 36.5(7) . . . . ?
B3 C1 B5 B9 -3.8(9) . . . . ?
B3 C1 B5 B10 -65.6(9) . . . . ?
B3 C1 B5 B6 -106.7(7) . . . . ?
B3 C1 B6 C2 -32.4(7) . . . . ?
B3 C1 B6 B5 106.9(8) . . . . ?
B3 C1 B6 B10 65.4(8) . . . . ?
B3 C1 B6 B11 3.4(9) . . . . ?
B3 B4 B8 B12 -100.6(7) . . . . ?
B3 B4 B8 B9 -138.3(7) . . . . ?
B3 B4 B8 B7 -38.4(7) . . . . ?
B3 B4 B5 C1 -32.8(6) . . . . ?
B3 B4 B5 B9 100.4(8) . . . . ?
B3 B4 B5 B10 62.3(9) . . . . ?
B3 B4 B5 B6 -0.5(10) . . . . ?
B3 B4 B9 B8 37.2(7) . . . . ?
B3 B4 B9 B5 -101.9(8) . . . . ?
B3 B4 B9 B12 -0.5(10) . . . . ?
B3 B4 B9 B10 -63.7(10) . . . . ?
B3 B8 B12 B9 -100.7(8) . . . . ?
B3 B8 B12 B10 -63.7(9) . . . . ?
B3 B8 B12 B11 -0.3(9) . . . . ?
B3 B8 B12 B7 37.5(7) . . . . ?
B3 B8 B9 B4 -37.3(7) . . . . ?
B3 B8 B9 B5 -0.1(9) . . . . ?
B3 B8 B9 B12 100.2(7) . . . . ?
B3 B8 B9 B10 63.5(9) . . . . ?
B3 B8 B7 C2 -39.3(6) . . . . ?
B3 B8 B7 B12 -137.9(7) . . . . ?
B3 B8 B7 B11 -100.0(7) . . . . ?
C4 N2 C7 Ru1 -5.1(11) . . . . ?
C4 N2 C7 N1 -178.1(7) . . . . ?
C4 N2 C5 C6 178.6(7) . . . . ?
C8 N1 C7 Ru1 5.0(11) . . . . ?
C8 N1 C7 N2 178.2(7) . . . . ?
C8 N1 C6 C5 -178.2(7) . . . . ?
C7 N2 C4 C3 -113.9(8) . . . . ?
C7 N2 C5 C6 0.1(9) . . . . ?
C7 N1 C6 C5 0.7(9) . . . . ?
C5 N2 C4 C3 67.9(9) . . . . ?
C5 N2 C7 Ru1 173.3(6) . . . . ?
C5 N2 C7 N1 0.3(8) . . . . ?
B8 B4 B3 C2 99.1(7) . . . . ?
B8 B4 B3 C1 134.1(7) . . . . ?
B8 B4 B3 B7 38.1(7) . . . . ?
B8 B4 B5 C1 -96.2(7) . . . . ?
B8 B4 B5 B9 37.0(7) . . . . ?
B8 B4 B5 B10 -1.1(10) . . . . ?
B8 B4 B5 B6 -64.0(9) . . . . ?
B8 B4 B9 B5 -139.1(7) . . . . ?
B8 B4 B9 B12 -37.7(7) . . . . ?
B8 B4 B9 B10 -100.8(8) . . . . ?
B8 B3 B7 C2 134.6(7) . . . . ?
B8 B3 B7 B12 37.8(7) . . . . ?
B8 B3 B7 B11 101.8(7) . . . . ?
B8 B12 B9 B4 38.1(7) . . . . ?
B8 B12 B9 B5 102.2(8) . . . . ?
B8 B12 B9 B10 138.9(8) . . . . ?
B8 B12 B10 B5 -0.4(9) . . . . ?
B8 B12 B10 B9 -37.2(7) . . . . ?
B8 B12 B10 B6 63.4(8) . . . . ?
B8 B12 B10 B11 101.3(7) . . . . ?
B8 B12 B11 C2 -1.4(9) . . . . ?
B8 B12 B11 B10 -101.1(8) . . . . ?
B8 B12 B11 B6 -63.8(8) . . . . ?
B8 B12 B11 B7 37.9(7) . . . . ?
B8 B12 B7 C2 -99.5(7) . . . . ?
B8 B12 B7 B3 -37.7(7) . . . . ?
B8 B12 B7 B11 -138.1(7) . . . . ?
B8 B9 B10 B5 -102.5(8) . . . . ?
B8 B9 B10 B12 36.6(7) . . . . ?
B8 B9 B10 B6 -65.0(9) . . . . ?
B8 B9 B10 B11 -1.0(10) . . . . ?
C12 C11 C10 Ru1 -58.8(7) . . . . ?
C12 C11 C10 C9 -3.9(11) . . . . ?
C12 C13 C14 Ru1 53.7(7) . . . . ?
C12 C13 C14 C9 -3.1(12) . . . . ?
C11 C12 C13 Ru1 49.6(6) . . . . ?
C11 C12 C13 C14 -2.4(11) . . . . ?
C11 C12 C16 C17 82.3(10) . . . . ?
C11 C12 C16 C18 -151.4(9) . . . . ?
C11 C10 C9 Ru1 -53.6(6) . . . . ?
C11 C10 C9 C14 -1.6(11) . . . . ?
C11 C10 C9 C15 -178.3(7) . . . . ?
C13 C12 C11 Ru1 -51.2(6) . . . . ?
C13 C12 C11 C10 5.9(11) . . . . ?
C13 C12 C16 C17 -104.7(10) . . . . ?
C13 C12 C16 C18 21.6(12) . . . . ?
C13 C14 C9 Ru1 56.7(7) . . . . ?
C13 C14 C9 C10 5.0(11) . . . . ?
C13 C14 C9 C15 -178.5(7) . . . . ?
B5 C1 B4 B3 143.2(7) . . . . ?
B5 C1 B4 B8 103.4(8) . . . . ?
B5 C1 B4 B9 40.8(7) . . . . ?
B5 C1 B3 C2 102.5(7) . . . . ?
B5 C1 B3 B4 -36.2(7) . . . . ?
B5 C1 B3 B8 3.7(9) . . . . ?
B5 C1 B3 B7 65.5(8) . . . . ?
B5 C1 B6 C2 -139.3(7) . . . . ?
B5 C1 B6 B10 -41.6(6) . . . . ?
B5 C1 B6 B11 -103.6(7) . . . . ?
B5 B4 B3 C2 -1.9(9) . . . . ?
B5 B4 B3 C1 33.0(7) . . . . ?
B5 B4 B3 B8 -101.1(8) . . . . ?
B5 B4 B3 B7 -63.0(9) . . . . ?
B5 B4 B8 B3 101.5(7) . . . . ?
B5 B4 B8 B12 0.9(9) . . . . ?
B5 B4 B8 B9 -36.8(7) . . . . ?
B5 B4 B8 B7 63.1(9) . . . . ?
B5 B4 B9 B8 139.1(7) . . . . ?
B5 B4 B9 B12 101.4(8) . . . . ?
B5 B4 B9 B10 38.2(7) . . . . ?
B5 B9 B10 B12 139.1(7) . . . . ?
B5 B9 B10 B6 37.5(6) . . . . ?
B5 B9 B10 B11 101.5(8) . . . . ?
B5 B10 B6 C2 100.8(7) . . . . ?
B5 B10 B6 C1 41.3(6) . . . . ?
B5 B10 B6 B11 139.3(8) . . . . ?
B5 B10 B11 C2 3.1(10) . . . . ?
B5 B10 B11 B12 101.2(8) . . . . ?
B5 B10 B11 B6 -36.7(7) . . . . ?
B5 B10 B11 B7 65.2(9) . . . . ?
B5 B6 B11 C2 -97.8(7) . . . . ?
B5 B6 B11 B12 -0.7(9) . . . . ?
B5 B6 B11 B10 36.7(7) . . . . ?
B5 B6 B11 B7 -63.0(8) . . . . ?
B12 B8 B9 B4 -137.5(7) . . . . ?
B12 B8 B9 B5 -100.3(8) . . . . ?
B12 B8 B9 B10 -36.7(7) . . . . ?
B12 B8 B7 C2 98.6(7) . . . . ?
B12 B8 B7 B3 137.9(7) . . . . ?
B12 B8 B7 B11 37.9(7) . . . . ?
B12 B9 B10 B5 -139.1(7) . . . . ?
B12 B9 B10 B6 -101.6(7) . . . . ?
B12 B9 B10 B11 -37.6(7) . . . . ?
B12 B10 B6 C2 -0.5(8) . . . . ?
B12 B10 B6 C1 -60.0(8) . . . . ?
B12 B10 B6 B5 -101.3(8) . . . . ?
B12 B10 B6 B11 38.0(7) . . . . ?
B12 B10 B11 C2 -98.2(8) . . . . ?
B12 B10 B11 B6 -138.0(7) . . . . ?
B12 B10 B11 B7 -36.1(7) . . . . ?
B12 B11 B7 C2 -134.6(7) . . . . ?
B12 B11 B7 B3 -101.3(8) . . . . ?
B12 B11 B7 B8 -37.7(7) . . . . ?
B9 B4 B3 C2 61.6(9) . . . . ?
B9 B4 B3 C1 96.6(8) . . . . ?
B9 B4 B3 B8 -37.5(7) . . . . ?
B9 B4 B3 B7 0.6(10) . . . . ?
B9 B4 B8 B3 138.3(7) . . . . ?
B9 B4 B8 B12 37.6(7) . . . . ?
B9 B4 B8 B7 99.9(8) . . . . ?
B9 B4 B5 C1 -133.1(7) . . . . ?
B9 B4 B5 B10 -38.1(7) . . . . ?
B9 B4 B5 B6 -100.9(7) . . . . ?
B9 B8 B12 B10 37.0(7) . . . . ?
B9 B8 B12 B11 100.3(8) . . . . ?
B9 B8 B12 B7 138.2(8) . . . . ?
B9 B8 B7 C2 61.4(9) . . . . ?
B9 B8 B7 B3 100.7(8) . . . . ?
B9 B8 B7 B12 -37.2(7) . . . . ?
B9 B8 B7 B11 0.7(9) . . . . ?
B9 B5 B10 B12 -36.9(7) . . . . ?
B9 B5 B10 B6 -138.1(7) . . . . ?
B9 B5 B10 B11 -101.2(8) . . . . ?
B9 B5 B6 C2 -59.9(8) . . . . ?
B9 B5 B6 C1 -94.8(7) . . . . ?
B9 B5 B6 B10 37.4(6) . . . . ?
B9 B5 B6 B11 0.9(9) . . . . ?
B9 B12 B10 B5 36.7(7) . . . . ?
B9 B12 B10 B6 100.5(8) . . . . ?
B9 B12 B10 B11 138.4(7) . . . . ?
B9 B12 B11 C2 62.6(8) . . . . ?
B9 B12 B11 B10 -37.1(7) . . . . ?
B9 B12 B11 B6 0.2(9) . . . . ?
B9 B12 B11 B7 101.9(8) . . . . ?
B9 B12 B7 C2 -61.7(9) . . . . ?
B9 B12 B7 B3 0.1(9) . . . . ?
B9 B12 B7 B8 37.8(7) . . . . ?
B9 B12 B7 B11 -100.3(8) . . . . ?
B9 B10 B6 C2 63.3(8) . . . . ?
B9 B10 B6 C1 3.8(8) . . . . ?
B9 B10 B6 B5 -37.4(6) . . . . ?
B9 B10 B6 B11 101.8(8) . . . . ?
B9 B10 B11 C2 -60.7(9) . . . . ?
B9 B10 B11 B12 37.5(7) . . . . ?
B9 B10 B11 B6 -100.5(8) . . . . ?
B9 B10 B11 B7 1.4(9) . . . . ?
C6 N1 C7 Ru1 -173.8(5) . . . . ?
C6 N1 C7 N2 -0.6(8) . . . . ?
B10 B5 B9 B4 137.1(8) . . . . ?
B10 B5 B9 B8 99.9(8) . . . . ?
B10 B5 B9 B12 36.6(7) . . . . ?
B10 B5 B6 C2 -97.3(7) . . . . ?
B10 B5 B6 C1 -132.2(7) . . . . ?
B10 B5 B6 B11 -36.5(7) . . . . ?
B10 B12 B9 B4 -100.7(8) . . . . ?
B10 B12 B9 B8 -138.9(8) . . . . ?
B10 B12 B9 B5 -36.7(7) . . . . ?
B10 B12 B11 C2 99.7(7) . . . . ?
B10 B12 B11 B6 37.3(6) . . . . ?
B10 B12 B11 B7 139.0(7) . . . . ?
B10 B12 B7 C2 2.0(9) . . . . ?
B10 B12 B7 B3 63.7(9) . . . . ?
B10 B12 B7 B8 101.4(8) . . . . ?
B10 B12 B7 B11 -36.7(7) . . . . ?
B10 B6 B11 C2 -134.5(7) . . . . ?
B10 B6 B11 B12 -37.4(6) . . . . ?
B10 B6 B11 B7 -99.7(7) . . . . ?
B10 B11 B7 C2 -98.1(7) . . . . ?
B10 B11 B7 B3 -64.9(8) . . . . ?
B10 B11 B7 B8 -1.3(9) . . . . ?
B10 B11 B7 B12 36.4(7) . . . . ?
B6 C2 C1 B4 107.0(8) . . . . ?
B6 C2 C1 B3 146.7(7) . . . . ?
B6 C2 C1 B5 38.5(7) . . . . ?
B6 C2 C3 C4 104.3(8) . . . . ?
B6 C2 B3 C1 -31.3(7) . . . . ?
B6 C2 B3 B4 3.9(9) . . . . ?
B6 C2 B3 B8 66.1(8) . . . . ?
B6 C2 B3 B7 105.6(7) . . . . ?
B6 C2 B11 B12 -101.9(7) . . . . ?
B6 C2 B11 B10 -39.8(6) . . . . ?
B6 C2 B11 B7 -141.1(7) . . . . ?
B6 C2 B7 B3 -104.9(7) . . . . ?
B6 C2 B7 B8 -65.1(8) . . . . ?
B6 C2 B7 B12 -2.5(9) . . . . ?
B6 C2 B7 B11 37.5(6) . . . . ?
B6 C1 B4 B3 107.5(7) . . . . ?
B6 C1 B4 B8 67.7(9) . . . . ?
B6 C1 B4 B5 -35.7(7) . . . . ?
B6 C1 B4 B9 5.0(10) . . . . ?
B6 C1 B3 C2 32.5(7) . . . . ?
B6 C1 B3 B4 -106.2(8) . . . . ?
B6 C1 B3 B8 -66.2(8) . . . . ?
B6 C1 B3 B7 -4.4(9) . . . . ?
B6 C1 B5 B4 143.2(8) . . . . ?
B6 C1 B5 B9 102.9(7) . . . . ?
B6 C1 B5 B10 41.1(7) . . . . ?
B6 B5 B9 B4 99.8(8) . . . . ?
B6 B5 B9 B8 62.6(9) . . . . ?
B6 B5 B9 B12 -0.8(9) . . . . ?
B6 B5 B9 B10 -37.3(6) . . . . ?
B6 B5 B10 B12 101.2(7) . . . . ?
B6 B5 B10 B9 138.1(7) . . . . ?
B6 B5 B10 B11 36.8(7) . . . . ?
B6 B10 B11 C2 39.8(6) . . . . ?
B6 B10 B11 B12 138.0(7) . . . . ?
B6 B10 B11 B7 101.9(7) . . . . ?
B6 B11 B7 C2 -35.0(6) . . . . ?
B6 B11 B7 B3 -1.7(9) . . . . ?
B6 B11 B7 B8 61.9(8) . . . . ?
B6 B11 B7 B12 99.6(8) . . . . ?
B11 C2 C1 B4 67.7(9) . . . . ?
B11 C2 C1 B3 107.5(8) . . . . ?
B11 C2 C1 B5 -0.8(10) . . . . ?
B11 C2 C1 B6 -39.3(7) . . . . ?
B11 C2 C3 C4 175.8(7) . . . . ?
B11 C2 B3 C1 -100.3(8) . . . . ?
B11 C2 B3 B4 -65.2(9) . . . . ?
B11 C2 B3 B8 -3.0(9) . . . . ?
B11 C2 B3 B7 36.6(7) . . . . ?
B11 C2 B6 C1 137.9(7) . . . . ?
B11 C2 B6 B5 102.1(7) . . . . ?
B11 C2 B6 B10 39.5(6) . . . . ?
B11 C2 B7 B3 -142.4(7) . . . . ?
B11 C2 B7 B8 -102.6(7) . . . . ?
B11 C2 B7 B12 -40.0(7) . . . . ?
B11 B12 B9 B4 -63.7(9) . . . . ?
B11 B12 B9 B8 -101.9(8) . . . . ?
B11 B12 B9 B5 0.3(9) . . . . ?
B11 B12 B9 B10 37.0(7) . . . . ?
B11 B12 B10 B5 -101.7(8) . . . . ?
B11 B12 B10 B9 -138.4(7) . . . . ?
B11 B12 B10 B6 -37.9(6) . . . . ?
B11 B12 B7 C2 38.6(6) . . . . ?
B11 B12 B7 B3 100.4(7) . . . . ?
B11 B12 B7 B8 138.1(7) . . . . ?
B11 B10 B6 C2 -38.5(6) . . . . ?
B11 B10 B6 C1 -98.0(7) . . . . ?
B11 B10 B6 B5 -139.3(8) . . . . ?
B7 C2 C1 B4 0.4(10) . . . . ?
B7 C2 C1 B3 40.1(7) . . . . ?
B7 C2 C1 B5 -68.1(9) . . . . ?
B7 C2 C1 B6 -106.6(7) . . . . ?
B7 C2 C3 C4 -110.6(9) . . . . ?
B7 C2 B3 C1 -136.9(7) . . . . ?
B7 C2 B3 B4 -101.7(7) . . . . ?
B7 C2 B3 B8 -39.5(6) . . . . ?
B7 C2 B6 C1 100.2(7) . . . . ?
B7 C2 B6 B5 64.4(8) . . . . ?
B7 C2 B6 B10 1.9(8) . . . . ?
B7 C2 B6 B11 -37.7(7) . . . . ?
B7 C2 B11 B12 39.1(6) . . . . ?
B7 C2 B11 B10 101.3(8) . . . . ?
B7 C2 B11 B6 141.1(7) . . . . ?
B7 B3 B8 B4 -137.0(8) . . . . ?
B7 B3 B8 B12 -37.1(7) . . . . ?
B7 B3 B8 B9 -100.2(8) . . . . ?
B7 B8 B12 B9 -138.2(8) . . . . ?
B7 B8 B12 B10 -101.2(7) . . . . ?
B7 B8 B12 B11 -37.8(6) . . . . ?
B7 B8 B9 B4 -100.7(8) . . . . ?
B7 B8 B9 B5 -63.5(9) . . . . ?
B7 B8 B9 B12 36.9(7) . . . . ?
B7 B8 B9 B10 0.2(10) . . . . ?
B7 B12 B9 B4 0.3(10) . . . . ?
B7 B12 B9 B8 -37.8(7) . . . . ?
B7 B12 B9 B5 64.4(9) . . . . ?
B7 B12 B9 B10 101.0(7) . . . . ?
B7 B12 B10 B5 -64.7(9) . . . . ?
B7 B12 B10 B9 -101.4(8) . . . . ?
B7 B12 B10 B6 -0.9(10) . . . . ?
B7 B12 B10 B11 37.0(7) . . . . ?
B7 B12 B11 C2 -39.3(6) . . . . ?
B7 B12 B11 B10 -139.0(7) . . . . ?
B7 B12 B11 B6 -101.7(7) . . . . ?
C16 C12 C11 Ru1 122.3(7) . . . . ?
C16 C12 C11 C10 179.4(7) . . . . ?
C16 C12 C13 Ru1 -123.6(8) . . . . ?
C16 C12 C13 C14 -175.6(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 11 0 0.0100 3.9908 10.9981 0.0059 0.3316 0.2536 0.9624
2 -11 2 0.0119 2.0052 -11.0132 1.9937 -0.4309 -0.8762 -0.2083
-2 11 -2 0.0119 -2.0052 11.0132 -1.9937 0.4309 0.8762 0.2083
-4 2 8 0.0555 -3.9982 1.9723 7.9975 -0.9270 0.3223 0.2987
4 -2 -8 0.0555 3.9982 -1.9723 -7.9975 0.9270 -0.3223 -0.2987
6 3 2 0.0135 5.9943 2.9856 2.0011 -0.0312 -0.4484 0.9068
-6 -3 -2 0.0135 -5.9943 -2.9856 -2.0011 0.0312 0.4484 -0.9068
7 2 1 0.0147 6.9942 1.9883 1.0011 0.0779 -0.5804 0.8816
-7 -2 -1 0.0147 -6.9942 -1.9883 -1.0011 -0.0779 0.5804 -0.8816
-4 -11 0 0.0100 -3.9908 -10.9981 -0.0059 -0.3316 -0.2536 -0.9624

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2b_sq
_database_code_depnum_ccdc_archive 'CCDC 1481054'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H35 B10 Cl2 Ir N2, 0.5(C6 H14)'
_chemical_formula_sum            'C21 H42 B10 Cl2 Ir N2'
_chemical_formula_weight         693.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C324 H630 B180 Cl36 Ir18 N36'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   35.0294(11)
_cell_length_b                   35.0294(11)
_cell_length_c                   13.0675(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13886.3(9)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    10199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.7470
_cell_measurement_theta_min      3.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.053
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6174
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25900
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        54.165
_diffrn_reflns_theta_max         54.165
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   41.00   1.0000  190.8250
omega____ theta____ kappa____ phi______ frames
    -       66.5980  -37.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   52.00   79.00   1.0000  190.8250
omega____ theta____ kappa____ phi______ frames
    -       66.5980  -65.0000  159.9207 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   71.00   96.00   1.0000  190.8250
omega____ theta____ kappa____ phi______ frames
    -       66.5980  -65.0000  139.4827 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00   87.00   1.0000  190.8250
omega____ theta____ kappa____ phi______ frames
    -       66.5980  -65.0000  108.9109 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   94.00   1.0000  190.8250
omega____ theta____ kappa____ phi______ frames
    -       66.5980  -65.0000   77.4523 56

#__ type_ start__ end____ width___ exp.time_
  6 omega   46.00  140.00   1.0000  190.8250
omega____ theta____ kappa____ phi______ frames
    -       66.5980   37.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   52.00   1.0000   47.7050
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000 -180.0000 72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0506105000
_diffrn_orient_matrix_UB_12      0.0234191000
_diffrn_orient_matrix_UB_13      0.0083613000
_diffrn_orient_matrix_UB_21      -0.0021188000
_diffrn_orient_matrix_UB_22      -0.0449930000
_diffrn_orient_matrix_UB_23      -0.0017415000
_diffrn_orient_matrix_UB_31      0.0036723000
_diffrn_orient_matrix_UB_32      0.0023484000
_diffrn_orient_matrix_UB_33      -0.1175809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    0.765
_reflns_Friedel_fraction_max     0.765
_reflns_number_gt                8723
_reflns_number_total             9884
_reflns_odcompleteness_completeness 96.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     54.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 
;
 Flack x determined using 2787 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         9884
_refine_ls_number_restraints     1288
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+153.9057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          
;
Thermal parameters restrained with RIGU command.

Very diffuse electron density present in solvent channels which could not be adequately modelled therefor the SQUEEZE routine of PLATON was used. Calculations show 479 electrons per unit cell, equivalent approximately 9.5 hexanes (or 0.5 hexanes per molecule). This estimated solvent has been included in the molecular formula in the cif.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C3C(H3CA,H3CB),
 C4C(H4CA,H4CB)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C5B(H5B), C6B(H6B), C5C(H5C), C6C(H6C)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C8B(H8BA,H8BB,H8BC),
 C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C16B(H16D,H16E,H16F), C17B(H17D,
 H17E,H17F), C18B(H18D,H18E,H18F), C8C(H8CA,H8CB,H8CC), C14C(H14G,H14H,H14I),
 C15C(H15G,H15H,H15I), C16C(H16G,H16H,H16I), C17C(H17G,H17H,H17I), C18C(H18G,
 H18H,H18I)
3.d Boron cage BH refined with riding coordinates:
 C1(H1), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7), B8(H8), B9(H9), B10(H10),
 B11(H11), B12(H12), C1B(H1B), B3B(H3BC), B4B(H4BC), B5B(H5BA), B6B(H6BA),
 B7B(H7B), B8B(H8BD), B9B(H9B), B10B(H10B), B11B(H11B), B12B(H12B), C1C(H1C),
 B3C(H3C), B4C(H4C), B5C(H5CA), B6C(H6CA), B7C(H7C), B8C(H8CD), B9C(H9C),
 B10C(H10C), B11C(H11C), B12C(H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.20411(4) 0.25343(4) 0.62048(11) 0.0644(4) Uani 1 1 d . U . . .
Cl1 Cl 0.1329(2) 0.2409(3) 0.5561(6) 0.069(2) Uani 1 1 d . U . . .
N1 N 0.1761(8) 0.2962(9) 0.788(2) 0.072(5) Uani 1 1 d . U . . .
C1 C 0.3843(8) 0.4145(9) 0.658(2) 0.052(5) Uani 1 1 d . U . . .
H1 H 0.3772 0.3880 0.7128 0.062 Uiso 1 1 calc R . . . .
Cl2 Cl 0.23993(17) 0.31049(18) 0.4844(4) 0.0321(13) Uani 1 1 d . U . . .
N2 N 0.2419(7) 0.3381(8) 0.7496(18) 0.063(5) Uani 1 1 d . U . . .
C2 C 0.3456(8) 0.4256(9) 0.611(2) 0.045(4) Uani 1 1 d . U . . .
C3 C 0.2982(8) 0.4009(9) 0.659(2) 0.048(6) Uani 1 1 d . U . . .
H3A H 0.2957 0.4204 0.7077 0.058 Uiso 1 1 calc R . . . .
H3B H 0.2768 0.3948 0.6049 0.058 Uiso 1 1 calc R . . . .
B3 B 0.3846(9) 0.4624(10) 0.687(3) 0.045(5) Uani 1 1 d . U . . .
H3 H 0.3778 0.4679 0.7666 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2870(8) 0.3593(9) 0.710(2) 0.056(7) Uani 1 1 d . U . . .
H4A H 0.2899 0.3397 0.6624 0.067 Uiso 1 1 calc R . . . .
H4B H 0.3074 0.3651 0.7663 0.067 Uiso 1 1 calc R . . . .
B4 B 0.4340(11) 0.4653(11) 0.663(3) 0.054(5) Uani 1 1 d . U . . .
H4 H 0.4587 0.4715 0.7222 0.064 Uiso 1 1 calc R . . . .
C5 C 0.2322(10) 0.3574(12) 0.832(3) 0.080(9) Uani 1 1 d . U . . .
H5 H 0.2520 0.3839 0.8629 0.096 Uiso 1 1 calc R . . . .
B5 B 0.4248(10) 0.4309(11) 0.558(2) 0.049(5) Uani 1 1 d . U . . .
H5A H 0.4450 0.4153 0.5458 0.059 Uiso 1 1 calc R . . . .
C6 C 0.1903(10) 0.3320(12) 0.858(3) 0.081(8) Uani 1 1 d . U . . .
H6 H 0.1743 0.3364 0.9092 0.097 Uiso 1 1 calc R . . . .
B6 B 0.3652(10) 0.4013(12) 0.529(2) 0.048(5) Uani 1 1 d . U . . .
H6A H 0.3467 0.3672 0.5010 0.057 Uiso 1 1 calc R . . . .
C7 C 0.2083(10) 0.2987(10) 0.717(2) 0.064(5) Uani 1 1 d . U . . .
B7 B 0.3650(11) 0.4805(11) 0.595(3) 0.052(5) Uani 1 1 d . U . . .
H7 H 0.3455 0.4965 0.6113 0.063 Uiso 1 1 calc R . . . .
C8 C 0.1285(10) 0.2565(12) 0.801(2) 0.102(11) Uani 1 1 d . U . . .
H8A H 0.1080 0.2631 0.7675 0.153 Uiso 1 1 calc GR . . . .
H8B H 0.1213 0.2514 0.8725 0.153 Uiso 1 1 calc GR . . . .
H8C H 0.1267 0.2307 0.7709 0.153 Uiso 1 1 calc GR . . . .
B8 B 0.4224(10) 0.5061(12) 0.614(3) 0.054(5) Uani 1 1 d . U . . .
H8 H 0.4412 0.5406 0.6396 0.065 Uiso 1 1 calc R . . . .
C9 C 0.2288(11) 0.2290(11) 0.712(3) 0.083(6) Uani 1 1 d . U . . .
B9 B 0.4476(11) 0.4862(12) 0.537(3) 0.055(5) Uani 1 1 d . U . . .
H9 H 0.4822 0.5063 0.5136 0.066 Uiso 1 1 calc R . . . .
C10 C 0.1882(11) 0.1970(11) 0.691(3) 0.089(6) Uani 1 1 d . U . . .
B10 B 0.4053(10) 0.4477(11) 0.454(3) 0.052(5) Uani 1 1 d . U . . .
H10 H 0.4119 0.4430 0.3741 0.063 Uiso 1 1 calc R . . . .
C11 C 0.1861(10) 0.1852(10) 0.593(3) 0.081(6) Uani 1 1 d . U . . .
B11 B 0.3544(10) 0.4435(11) 0.492(2) 0.050(5) Uani 1 1 d . U . . .
H11 H 0.3277 0.4359 0.4375 0.060 Uiso 1 1 calc R . . . .
C12 C 0.2279(11) 0.2125(11) 0.554(3) 0.079(6) Uani 1 1 d . U . . .
B12 B 0.4053(11) 0.4971(12) 0.492(3) 0.054(5) Uani 1 1 d . U . . .
H12 H 0.4118 0.5239 0.4386 0.065 Uiso 1 1 calc R . . . .
C13 C 0.2540(10) 0.2360(10) 0.635(3) 0.074(6) Uani 1 1 d . U . . .
C14 C 0.2424(13) 0.2391(13) 0.834(3) 0.118(12) Uani 1 1 d . U . . .
H14A H 0.2580 0.2703 0.8449 0.176 Uiso 1 1 calc GR . . . .
H14B H 0.2610 0.2272 0.8518 0.176 Uiso 1 1 calc GR . . . .
H14C H 0.2163 0.2256 0.8748 0.176 Uiso 1 1 calc GR . . . .
C15 C 0.1433(11) 0.1596(13) 0.764(3) 0.120(13) Uani 1 1 d . U . . .
H15A H 0.1399 0.1745 0.8222 0.180 Uiso 1 1 calc GR . . . .
H15B H 0.1482 0.1364 0.7873 0.180 Uiso 1 1 calc GR . . . .
H15C H 0.1171 0.1474 0.7232 0.180 Uiso 1 1 calc GR . . . .
C16 C 0.1476(12) 0.1502(12) 0.518(3) 0.120(12) Uani 1 1 d . U . . .
H16A H 0.1214 0.1520 0.5273 0.181 Uiso 1 1 calc GR . . . .
H16B H 0.1415 0.1209 0.5333 0.181 Uiso 1 1 calc GR . . . .
H16C H 0.1572 0.1571 0.4479 0.181 Uiso 1 1 calc GR . . . .
C17 C 0.2479(12) 0.2163(12) 0.444(3) 0.100(9) Uani 1 1 d . U . . .
H17A H 0.2256 0.2095 0.3937 0.149 Uiso 1 1 calc GR . . . .
H17B H 0.2587 0.1960 0.4385 0.149 Uiso 1 1 calc GR . . . .
H17C H 0.2718 0.2458 0.4340 0.149 Uiso 1 1 calc GR . . . .
C18 C 0.3056(9) 0.2688(9) 0.638(3) 0.072(8) Uani 1 1 d . U . . .
H18A H 0.3126 0.2886 0.6950 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.3150 0.2853 0.5758 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.3205 0.2522 0.6464 0.108 Uiso 1 1 calc GR . . . .
Ir1B Ir 0.48962(4) 0.13549(4) 0.84500(9) 0.0494(3) Uani 1 1 d . U . . .
Cl1B Cl 0.4271(2) 0.06734(19) 0.7789(5) 0.0490(16) Uani 1 1 d . U . . .
N1B N 0.4208(7) 0.1183(7) 1.0109(16) 0.049(5) Uani 1 1 d . U . . .
C1B C 0.4552(10) 0.2670(11) 0.637(2) 0.069(5) Uani 1 1 d . U . . .
H1B H 0.4412 0.2348 0.5982 0.083 Uiso 1 1 calc R . . . .
Cl2B Cl 0.4777(2) 0.17071(19) 0.6947(5) 0.0487(16) Uani 1 1 d . U . . .
N2B N 0.4499(7) 0.1846(7) 0.9546(18) 0.052(5) Uani 1 1 d . U . . .
C2B C 0.4609(9) 0.2730(9) 0.763(2) 0.049(5) Uani 1 1 d . U . . .
C3B C 0.4436(8) 0.2317(8) 0.8293(17) 0.039(5) Uani 1 1 d . U . . .
H3BA H 0.4196 0.2298 0.8702 0.047 Uiso 1 1 calc R . . . .
H3BB H 0.4310 0.2064 0.7838 0.047 Uiso 1 1 calc R . . . .
B3B B 0.5079(11) 0.2913(11) 0.692(2) 0.054(5) Uani 1 1 d . U . . .
H3BC H 0.5282 0.2754 0.6895 0.065 Uiso 1 1 calc R . . . .
C4B C 0.4746(9) 0.2267(8) 0.901(2) 0.049(6) Uani 1 1 d . U . . .
H4BA H 0.4987 0.2274 0.8626 0.058 Uiso 1 1 calc R . . . .
H4BB H 0.4870 0.2507 0.9500 0.058 Uiso 1 1 calc R . . . .
B4B B 0.5004(12) 0.3155(12) 0.582(3) 0.065(6) Uani 1 1 d . U . . .
H4BC H 0.5154 0.3160 0.5075 0.079 Uiso 1 1 calc R . . . .
C5B C 0.4227(10) 0.1811(10) 1.036(2) 0.058(7) Uani 1 1 d . U . . .
H5B H 0.4192 0.2039 1.0615 0.069 Uiso 1 1 calc R . . . .
B5B B 0.4437(12) 0.3094(13) 0.592(3) 0.067(6) Uani 1 1 d . U . . .
H5BA H 0.4233 0.3065 0.5251 0.080 Uiso 1 1 calc R . . . .
C6B C 0.4020(10) 0.1393(9) 1.071(2) 0.055(6) Uani 1 1 d . U . . .
H6B H 0.3808 0.1270 1.1224 0.066 Uiso 1 1 calc R . . . .
B6B B 0.4232(13) 0.2807(12) 0.703(3) 0.062(5) Uani 1 1 d . U . . .
H6BA H 0.3875 0.2574 0.7059 0.074 Uiso 1 1 calc R . . . .
C7B C 0.4511(9) 0.1464(8) 0.9297(19) 0.047(5) Uani 1 1 d . U . . .
B7B B 0.5073(11) 0.3189(10) 0.799(2) 0.051(5) Uani 1 1 d . U . . .
H7B H 0.5272 0.3210 0.8660 0.061 Uiso 1 1 calc R . . . .
C8B C 0.4066(10) 0.0724(8) 1.024(2) 0.058(7) Uani 1 1 d . U . . .
H8BA H 0.3750 0.0555 1.0215 0.087 Uiso 1 1 calc GR . . . .
H8BB H 0.4165 0.0682 1.0897 0.087 Uiso 1 1 calc GR . . . .
H8BC H 0.4188 0.0630 0.9711 0.087 Uiso 1 1 calc GR . . . .
B8B B 0.5315(13) 0.3475(12) 0.687(3) 0.062(6) Uani 1 1 d . U . . .
H8BD H 0.5673 0.3693 0.6799 0.074 Uiso 1 1 calc R . . . .
C9B C 0.5361(9) 0.1521(8) 0.957(2) 0.053(5) Uani 1 1 d . U . . .
B9B B 0.4928(12) 0.3611(13) 0.630(3) 0.068(6) Uani 1 1 d . U . . .
H9B H 0.5035 0.3913 0.5848 0.082 Uiso 1 1 calc R . . . .
C10B C 0.5222(9) 0.1092(8) 0.9222(19) 0.045(5) Uani 1 1 d . U . . .
B10B B 0.4460(12) 0.3387(12) 0.710(3) 0.065(6) Uani 1 1 d . U . . .
H10B H 0.4254 0.3541 0.7196 0.078 Uiso 1 1 calc R . . . .
C11B C 0.5370(9) 0.1136(8) 0.8197(19) 0.048(5) Uani 1 1 d . U . . .
B11B B 0.4568(10) 0.3152(10) 0.804(3) 0.050(5) Uani 1 1 d . U . . .
H11B H 0.4429 0.3151 0.8798 0.060 Uiso 1 1 calc R . . . .
C12B C 0.5559(9) 0.1573(9) 0.799(2) 0.056(5) Uani 1 1 d . U . . .
B12B B 0.4966(12) 0.3619(13) 0.763(3) 0.066(6) Uani 1 1 d . U . . .
H12B H 0.5097 0.3929 0.8064 0.079 Uiso 1 1 calc R . . . .
C13B C 0.5551(9) 0.1815(9) 0.873(2) 0.052(5) Uani 1 1 d . U . . .
C14B C 0.5329(11) 0.1641(10) 1.075(2) 0.062(8) Uani 1 1 d . U . . .
H14D H 0.5290 0.1893 1.0772 0.093 Uiso 1 1 calc GR . . . .
H14E H 0.5596 0.1706 1.1097 0.093 Uiso 1 1 calc GR . . . .
H14F H 0.5083 0.1395 1.1069 0.093 Uiso 1 1 calc GR . . . .
C15B C 0.5061(10) 0.0675(8) 0.989(2) 0.058(7) Uani 1 1 d . U . . .
H15D H 0.4976 0.0725 1.0551 0.086 Uiso 1 1 calc GR . . . .
H15E H 0.5295 0.0609 0.9965 0.086 Uiso 1 1 calc GR . . . .
H15F H 0.4813 0.0431 0.9566 0.086 Uiso 1 1 calc GR . . . .
C16B C 0.5309(9) 0.0736(8) 0.7565(18) 0.051(7) Uani 1 1 d . U . . .
H16D H 0.5000 0.0528 0.7494 0.076 Uiso 1 1 calc GR . . . .
H16E H 0.5451 0.0599 0.7908 0.076 Uiso 1 1 calc GR . . . .
H16F H 0.5438 0.0834 0.6899 0.076 Uiso 1 1 calc GR . . . .
C17B C 0.5801(11) 0.1771(10) 0.693(2) 0.076(9) Uani 1 1 d . U . . .
H17D H 0.5690 0.1543 0.6422 0.115 Uiso 1 1 calc GR . . . .
H17E H 0.6112 0.1887 0.7013 0.115 Uiso 1 1 calc GR . . . .
H17F H 0.5748 0.2002 0.6718 0.115 Uiso 1 1 calc GR . . . .
C18B C 0.5802(10) 0.2323(8) 0.878(3) 0.070(8) Uani 1 1 d . U . . .
H18D H 0.5788 0.2439 0.8127 0.105 Uiso 1 1 calc GR . . . .
H18E H 0.6105 0.2427 0.8956 0.105 Uiso 1 1 calc GR . . . .
H18F H 0.5671 0.2418 0.9292 0.105 Uiso 1 1 calc GR . . . .
Ir1C Ir 0.39307(4) 0.29589(4) 0.11645(10) 0.0499(3) Uani 1 1 d . U . . .
Cl1C Cl 0.4643(2) 0.3059(2) 0.0644(6) 0.0583(19) Uani 1 1 d . U . . .
N1C N 0.4171(9) 0.2563(8) 0.294(2) 0.077(7) Uani 1 1 d . U . . .
C1C C 0.2483(12) 0.0750(11) 0.038(3) 0.084(6) Uani 1 1 d . U . . .
H1C H 0.2714 0.0625 0.0432 0.101 Uiso 1 1 calc R . . . .
Cl2C Cl 0.3610(2) 0.2391(2) -0.0170(4) 0.0443(16) Uani 1 1 d . U . . .
N2C N 0.3515(8) 0.2108(8) 0.2446(16) 0.062(6) Uani 1 1 d . U . . .
C2C C 0.2599(10) 0.1231(10) 0.084(2) 0.063(5) Uani 1 1 d . U . . .
C3C C 0.3016(9) 0.1491(8) 0.1425(18) 0.048(6) Uani 1 1 d . U . . .
H3CA H 0.3261 0.1568 0.0961 0.058 Uiso 1 1 calc R . . . .
H3CB H 0.3029 0.1303 0.1952 0.058 Uiso 1 1 calc R . . . .
B3C B 0.2592(15) 0.1175(14) -0.040(3) 0.081(6) Uani 1 1 d . U . . .
H3C H 0.2896 0.1344 -0.0851 0.098 Uiso 1 1 calc R . . . .
C4C C 0.3085(9) 0.1908(9) 0.1926(19) 0.054(6) Uani 1 1 d . U . . .
H4CA H 0.3083 0.2108 0.1416 0.065 Uiso 1 1 calc R . . . .
H4CB H 0.2852 0.1841 0.2416 0.065 Uiso 1 1 calc R . . . .
B4C B 0.2154(14) 0.0629(15) -0.062(4) 0.090(7) Uani 1 1 d . U . . .
H4C H 0.2164 0.0417 -0.1234 0.108 Uiso 1 1 calc R . . . .
C5C C 0.3610(13) 0.1924(11) 0.328(2) 0.091(11) Uani 1 1 d . U . . .
H5C H 0.3426 0.1646 0.3549 0.109 Uiso 1 1 calc R . . . .
B5C B 0.1901(15) 0.0399(16) 0.054(4) 0.089(7) Uani 1 1 d . U . . .
H5CA H 0.1747 0.0050 0.0752 0.107 Uiso 1 1 calc R . . . .
C6C C 0.4000(14) 0.2208(12) 0.361(3) 0.113(14) Uani 1 1 d . U . . .
H6C H 0.4138 0.2177 0.4184 0.136 Uiso 1 1 calc R . . . .
B6C B 0.2185(12) 0.0800(12) 0.136(3) 0.070(6) Uani 1 1 d . U . . .
H6CA H 0.2213 0.0710 0.2151 0.084 Uiso 1 1 calc R . . . .
C7C C 0.3881(10) 0.2543(10) 0.215(2) 0.063(6) Uani 1 1 d . U . . .
B7C B 0.2373(13) 0.1459(14) 0.004(3) 0.072(6) Uani 1 1 d . U . . .
H7C H 0.2530 0.1815 -0.0115 0.086 Uiso 1 1 calc R . . . .
C8C C 0.4624(11) 0.2954(11) 0.317(3) 0.097(12) Uani 1 1 d . U . . .
H8CA H 0.4715 0.3160 0.2613 0.145 Uiso 1 1 calc GR . . . .
H8CB H 0.4832 0.2854 0.3257 0.145 Uiso 1 1 calc GR . . . .
H8CC H 0.4611 0.3097 0.3787 0.145 Uiso 1 1 calc GR . . . .
B8C B 0.2084(14) 0.1081(15) -0.087(3) 0.085(7) Uani 1 1 d . U . . .
H8CD H 0.2043 0.1175 -0.1653 0.102 Uiso 1 1 calc R . . . .
C9C C 0.3709(10) 0.3268(10) 0.208(3) 0.063(5) Uani 1 1 d . U . . .
B9C B 0.1680(15) 0.0616(15) -0.033(3) 0.087(7) Uani 1 1 d . U . . .
H9C H 0.1372 0.0401 -0.0740 0.104 Uiso 1 1 calc R . . . .
C10C C 0.4115(10) 0.3562(10) 0.178(3) 0.070(5) Uani 1 1 d . U . . .
B10C B 0.1691(15) 0.0695(14) 0.088(3) 0.083(6) Uani 1 1 d . U . . .
H10C H 0.1377 0.0529 0.1305 0.100 Uiso 1 1 calc R . . . .
C11C C 0.4087(10) 0.3614(9) 0.073(3) 0.059(5) Uani 1 1 d . U . . .
B11C B 0.2138(13) 0.1261(13) 0.122(3) 0.071(6) Uani 1 1 d . U . . .
H11C H 0.2135 0.1470 0.1840 0.086 Uiso 1 1 calc R . . . .
C12C C 0.3673(10) 0.3340(10) 0.041(3) 0.063(5) Uani 1 1 d . U . . .
B12C B 0.1818(13) 0.1133(13) 0.007(3) 0.076(6) Uani 1 1 d . U . . .
H12C H 0.1599 0.1270 -0.0045 0.091 Uiso 1 1 calc R . . . .
C13C C 0.3432(9) 0.3119(9) 0.126(2) 0.059(5) Uani 1 1 d . U . . .
C14C C 0.3576(12) 0.3182(12) 0.327(3) 0.092(10) Uani 1 1 d . U . . .
H14G H 0.3417 0.2871 0.3405 0.138 Uiso 1 1 calc GR . . . .
H14H H 0.3392 0.3305 0.3441 0.138 Uiso 1 1 calc GR . . . .
H14I H 0.3838 0.3320 0.3685 0.138 Uiso 1 1 calc GR . . . .
C15C C 0.4537(10) 0.3895(11) 0.240(3) 0.082(9) Uani 1 1 d . U . . .
H15G H 0.4556 0.3755 0.3016 0.124 Uiso 1 1 calc GR . . . .
H15H H 0.4517 0.4150 0.2575 0.124 Uiso 1 1 calc GR . . . .
H15I H 0.4795 0.3982 0.1991 0.124 Uiso 1 1 calc GR . . . .
C16C C 0.4469(10) 0.3947(10) -0.003(3) 0.083(9) Uani 1 1 d . U . . .
H16G H 0.4743 0.3967 0.0164 0.125 Uiso 1 1 calc GR . . . .
H16H H 0.4496 0.4233 0.0018 0.125 Uiso 1 1 calc GR . . . .
H16I H 0.4396 0.3839 -0.0716 0.125 Uiso 1 1 calc GR . . . .
C17C C 0.3477(11) 0.3261(12) -0.072(2) 0.082(9) Uani 1 1 d . U . . .
H17G H 0.3666 0.3508 -0.1139 0.123 Uiso 1 1 calc GR . . . .
H17H H 0.3188 0.3229 -0.0695 0.123 Uiso 1 1 calc GR . . . .
H17I H 0.3458 0.2998 -0.0993 0.123 Uiso 1 1 calc GR . . . .
C18C C 0.2932(9) 0.2817(10) 0.135(3) 0.076(9) Uani 1 1 d . U . . .
H18G H 0.2820 0.2660 0.0714 0.113 Uiso 1 1 calc GR . . . .
H18H H 0.2796 0.2992 0.1482 0.113 Uiso 1 1 calc GR . . . .
H18I H 0.2866 0.2611 0.1893 0.113 Uiso 1 1 calc GR . . . .


_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 Cl1 2.457(7) . ?
Ir1 Cl2 2.495(5) . ?
Ir1 C7 1.97(4) . ?
Ir1 C9 1.91(3) . ?
Ir1 C10 1.99(3) . ?
Ir1 C11 2.18(3) . ?
Ir1 C12 2.17(4) . ?
Ir1 C13 2.13(3) . ?
N1 C6 1.43(4) . ?
N1 C7 1.43(4) . ?
N1 C8 1.56(4) . ?
C1 H1 1.1000 . ?
C1 C2 1.70(3) . ?
C1 B3 1.72(4) . ?
C1 B4 1.76(4) . ?
C1 B5 1.79(4) . ?
C1 B6 1.78(4) . ?
N2 C4 1.46(3) . ?
N2 C5 1.40(4) . ?
N2 C7 1.36(4) . ?
C2 C3 1.57(3) . ?
C2 B3 1.67(4) . ?
C2 B6 1.71(4) . ?
C2 B7 1.70(4) . ?
C2 B11 1.64(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.47(3) . ?
B3 H3 1.1000 . ?
B3 B4 1.71(4) . ?
B3 B7 1.66(4) . ?
B3 B8 1.73(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
B4 H4 1.1000 . ?
B4 B5 1.74(5) . ?
B4 B8 1.79(4) . ?
B4 B9 1.76(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.33(4) . ?
B5 H5A 1.1000 . ?
B5 B6 1.85(4) . ?
B5 B9 1.71(5) . ?
B5 B10 1.75(4) . ?
C6 H6 0.9300 . ?
B6 H6A 1.1000 . ?
B6 B10 1.82(4) . ?
B6 B11 1.77(4) . ?
B7 H7 1.1000 . ?
B7 B8 1.76(4) . ?
B7 B11 1.77(5) . ?
B7 B12 1.82(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
B8 H8 1.1000 . ?
B8 B9 1.70(5) . ?
B8 B12 1.68(5) . ?
C9 C10 1.33(4) . ?
C9 C13 1.29(5) . ?
C9 C14 1.64(5) . ?
B9 H9 1.1000 . ?
B9 B10 1.79(5) . ?
B9 B12 1.81(4) . ?
C10 C11 1.34(5) . ?
C10 C15 1.74(5) . ?
B10 H10 1.1000 . ?
B10 B11 1.78(4) . ?
B10 B12 1.80(5) . ?
C11 C12 1.39(4) . ?
C11 C16 1.62(5) . ?
B11 H11 1.1000 . ?
B11 B12 1.83(5) . ?
C12 C13 1.37(4) . ?
C12 C17 1.57(5) . ?
B12 H12 1.1000 . ?
C13 C18 1.58(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Ir1B Cl1B 2.452(7) . ?
Ir1B Cl2B 2.464(6) . ?
Ir1B C7B 1.93(3) . ?
Ir1B C9B 2.05(3) . ?
Ir1B C10B 2.05(3) . ?
Ir1B C11B 2.18(3) . ?
Ir1B C12B 2.14(3) . ?
Ir1B C13B 2.07(3) . ?
N1B C6B 1.44(3) . ?
N1B C7B 1.48(3) . ?
N1B C8B 1.43(3) . ?
C1B H1B 1.1000 . ?
C1B C2B 1.66(4) . ?
C1B B3B 1.76(4) . ?
C1B B4B 1.79(5) . ?
C1B B5B 1.82(4) . ?
C1B B6B 1.66(5) . ?
N2B C4B 1.46(3) . ?
N2B C5B 1.39(3) . ?
N2B C7B 1.40(3) . ?
C2B C3B 1.53(3) . ?
C2B B3B 1.71(4) . ?
C2B B6B 1.67(4) . ?
C2B B7B 1.69(4) . ?
C2B B11B 1.65(4) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.51(3) . ?
B3B H3BC 1.1000 . ?
B3B B4B 1.76(4) . ?
B3B B7B 1.70(5) . ?
B3B B8B 1.71(5) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
B4B H4BC 1.1000 . ?
B4B B5B 1.89(5) . ?
B4B B8B 1.77(5) . ?
B4B B9B 1.85(5) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.35(4) . ?
B5B H5BA 1.1000 . ?
B5B B6B 1.70(4) . ?
B5B B9B 1.83(6) . ?
B5B B10B 1.83(5) . ?
C6B H6B 0.9300 . ?
B6B H6BA 1.1000 . ?
B6B B10B 1.78(5) . ?
B6B B11B 1.79(5) . ?
B7B H7B 1.1000 . ?
B7B B8B 1.73(4) . ?
B7B B11B 1.71(4) . ?
B7B B12B 1.79(4) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
B8B H8BD 1.1000 . ?
B8B B9B 1.81(5) . ?
B8B B12B 1.83(5) . ?
C9B C10B 1.41(3) . ?
C9B C13B 1.42(4) . ?
C9B C14B 1.61(4) . ?
B9B H9B 1.1000 . ?
B9B B10B 1.76(5) . ?
B9B B12B 1.75(5) . ?
C10B C11B 1.42(3) . ?
C10B C15B 1.55(3) . ?
B10B H10B 1.1000 . ?
B10B B11B 1.63(4) . ?
B10B B12B 1.69(5) . ?
C11B C12B 1.36(3) . ?
C11B C16B 1.54(3) . ?
B11B H11B 1.1000 . ?
B11B B12B 1.62(5) . ?
C12B C13B 1.30(4) . ?
C12B C17B 1.59(4) . ?
B12B H12B 1.1000 . ?
C13B C18B 1.54(3) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
Ir1C Cl1C 2.437(7) . ?
Ir1C Cl2C 2.456(6) . ?
Ir1C C7C 1.88(3) . ?
Ir1C C9C 2.01(3) . ?
Ir1C C10C 2.04(3) . ?
Ir1C C11C 2.15(3) . ?
Ir1C C12C 2.19(3) . ?
Ir1C C13C 2.09(3) . ?
N1C C6C 1.39(4) . ?
N1C C7C 1.43(3) . ?
N1C C8C 1.52(4) . ?
C1C H1C 1.1000 . ?
C1C C2C 1.64(4) . ?
C1C B3C 1.68(5) . ?
C1C B4C 1.66(5) . ?
C1C B5C 1.79(6) . ?
C1C B6C 1.72(5) . ?
N2C C4C 1.47(3) . ?
N2C C5C 1.39(3) . ?
N2C C7C 1.47(4) . ?
C2C C3C 1.49(4) . ?
C2C B3C 1.63(5) . ?
C2C B6C 1.63(5) . ?
C2C B7C 1.73(5) . ?
C2C B11C 1.74(5) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C4C 1.51(3) . ?
B3C H3C 1.1000 . ?
B3C B4C 1.78(6) . ?
B3C B7C 1.63(5) . ?
B3C B8C 1.76(6) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
B4C H4C 1.1000 . ?
B4C B5C 1.74(6) . ?
B4C B8C 1.75(6) . ?
B4C B9C 1.68(6) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.30(4) . ?
B5C H5CA 1.1000 . ?
B5C B6C 1.65(5) . ?
B5C B9C 1.74(6) . ?
B5C B10C 1.61(6) . ?
C6C H6C 0.9300 . ?
B6C H6CA 1.1000 . ?
B6C B10C 1.70(5) . ?
B6C B11C 1.71(5) . ?
B7C H7C 1.1000 . ?
B7C B8C 1.69(5) . ?
B7C B11C 1.72(6) . ?
B7C B12C 1.69(5) . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
B8C H8CD 1.1000 . ?
B8C B9C 1.69(6) . ?
B8C B12C 1.61(6) . ?
C9C C10C 1.33(4) . ?
C9C C13C 1.36(4) . ?
C9C C14C 1.62(4) . ?
B9C H9C 1.1000 . ?
B9C B10C 1.60(6) . ?
B9C B12C 1.71(5) . ?
C10C C11C 1.39(4) . ?
C10C C15C 1.57(4) . ?
B10C H10C 1.1000 . ?
B10C B11C 1.86(6) . ?
B10C B12C 1.73(6) . ?
C11C C12C 1.35(4) . ?
C11C C16C 1.60(4) . ?
B11C H11C 1.1000 . ?
B11C B12C 1.79(5) . ?
C12C C13C 1.38(4) . ?
C12C C17C 1.58(4) . ?
B12C H12C 1.1000 . ?
C13C C18C 1.53(4) . ?
C14C H14G 0.9600 . ?
C14C H14H 0.9600 . ?
C14C H14I 0.9600 . ?
C15C H15G 0.9600 . ?
C15C H15H 0.9600 . ?
C15C H15I 0.9600 . ?
C16C H16G 0.9600 . ?
C16C H16H 0.9600 . ?
C16C H16I 0.9600 . ?
C17C H17G 0.9600 . ?
C17C H17H 0.9600 . ?
C17C H17I 0.9600 . ?
C18C H18G 0.9600 . ?
C18C H18H 0.9600 . ?
C18C H18I 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Cl2 87.6(2) . . ?
C7 Ir1 Cl1 91.3(9) . . ?
C7 Ir1 Cl2 90.4(8) . . ?
C7 Ir1 C10 111.8(15) . . ?
C7 Ir1 C11 148.4(13) . . ?
C7 Ir1 C12 152.8(12) . . ?
C7 Ir1 C13 115.7(13) . . ?
C9 Ir1 Cl1 141.4(10) . . ?
C9 Ir1 Cl2 130.3(11) . . ?
C9 Ir1 C7 95.2(15) . . ?
C9 Ir1 C10 39.7(13) . . ?
C9 Ir1 C11 63.8(14) . . ?
C9 Ir1 C12 63.1(16) . . ?
C9 Ir1 C13 36.6(13) . . ?
C10 Ir1 Cl1 103.1(10) . . ?
C10 Ir1 Cl2 154.8(13) . . ?
C10 Ir1 C11 37.1(14) . . ?
C10 Ir1 C12 62.7(16) . . ?
C10 Ir1 C13 62.5(13) . . ?
C11 Ir1 Cl1 92.2(8) . . ?
C11 Ir1 Cl2 121.1(11) . . ?
C12 Ir1 Cl1 115.9(9) . . ?
C12 Ir1 Cl2 92.1(10) . . ?
C12 Ir1 C11 37.2(12) . . ?
C13 Ir1 Cl1 152.3(10) . . ?
C13 Ir1 Cl2 97.8(9) . . ?
C13 Ir1 C11 61.8(12) . . ?
C13 Ir1 C12 37.2(12) . . ?
C6 N1 C7 116(3) . . ?
C6 N1 C8 118(3) . . ?
C7 N1 C8 126(3) . . ?
C2 C1 H1 123.9 . . ?
C2 C1 B3 58.3(16) . . ?
C2 C1 B4 106(2) . . ?
C2 C1 B5 104.9(19) . . ?
C2 C1 B6 58.7(15) . . ?
B3 C1 H1 124.3 . . ?
B3 C1 B4 59.0(17) . . ?
B3 C1 B5 104(2) . . ?
B3 C1 B6 107(2) . . ?
B4 C1 H1 121.3 . . ?
B4 C1 B5 58.7(17) . . ?
B4 C1 B6 111(2) . . ?
B5 C1 H1 123.7 . . ?
B6 C1 H1 120.0 . . ?
B6 C1 B5 62.2(16) . . ?
C5 N2 C4 119(3) . . ?
C7 N2 C4 125(3) . . ?
C7 N2 C5 116(3) . . ?
C1 C2 B6 62.9(15) . . ?
C3 C2 C1 118(2) . . ?
C3 C2 B3 115(2) . . ?
C3 C2 B6 124(2) . . ?
C3 C2 B7 113(2) . . ?
C3 C2 B11 122(2) . . ?
B3 C2 C1 61.3(16) . . ?
B3 C2 B6 112(2) . . ?
B3 C2 B7 59.1(17) . . ?
B7 C2 C1 113(2) . . ?
B7 C2 B6 117(2) . . ?
B11 C2 C1 114(2) . . ?
B11 C2 B3 110(2) . . ?
B11 C2 B6 63.7(18) . . ?
B11 C2 B7 64.2(19) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114(2) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C1 B3 H3 119.2 . . ?
C1 B3 B8 112(2) . . ?
C2 B3 C1 60.4(16) . . ?
C2 B3 H3 122.3 . . ?
C2 B3 B4 110(2) . . ?
C2 B3 B8 109(2) . . ?
B4 B3 C1 61.8(17) . . ?
B4 B3 H3 118.0 . . ?
B4 B3 B8 62.6(18) . . ?
B7 B3 C1 114(2) . . ?
B7 B3 C2 61.4(18) . . ?
B7 B3 H3 116.5 . . ?
B7 B3 B4 116(2) . . ?
B7 B3 B8 62.7(19) . . ?
B8 B3 H3 120.3 . . ?
N2 C4 C3 110(2) . . ?
N2 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C1 B4 H4 120.6 . . ?
C1 B4 B8 107(2) . . ?
C1 B4 B9 108(2) . . ?
B3 B4 C1 59.2(17) . . ?
B3 B4 H4 123.3 . . ?
B3 B4 B5 106(2) . . ?
B3 B4 B8 59.1(17) . . ?
B3 B4 B9 105(2) . . ?
B5 B4 C1 61.6(18) . . ?
B5 B4 H4 123.2 . . ?
B5 B4 B8 104(2) . . ?
B5 B4 B9 58.3(19) . . ?
B8 B4 H4 124.3 . . ?
B9 B4 H4 123.5 . . ?
B9 B4 B8 57.1(18) . . ?
N2 C5 H5 125.3 . . ?
C6 C5 N2 109(3) . . ?
C6 C5 H5 125.3 . . ?
C1 B5 H5A 123.2 . . ?
C1 B5 B6 58.5(15) . . ?
B4 B5 C1 59.7(17) . . ?
B4 B5 H5A 120.9 . . ?
B4 B5 B6 108(2) . . ?
B4 B5 B10 110(2) . . ?
B6 B5 H5A 121.3 . . ?
B9 B5 C1 109(2) . . ?
B9 B5 B4 61.4(19) . . ?
B9 B5 H5A 119.2 . . ?
B9 B5 B6 111(2) . . ?
B9 B5 B10 62.3(19) . . ?
B10 B5 C1 107(2) . . ?
B10 B5 H5A 120.7 . . ?
B10 B5 B6 60.6(17) . . ?
N1 C6 H6 129.1 . . ?
C5 C6 N1 102(3) . . ?
C5 C6 H6 129.1 . . ?
C1 B6 B5 59.3(16) . . ?
C1 B6 H6A 122.8 . . ?
C1 B6 B10 105(2) . . ?
C2 B6 C1 58.5(16) . . ?
C2 B6 B5 103(2) . . ?
C2 B6 H6A 125.8 . . ?
C2 B6 B10 102(2) . . ?
C2 B6 B11 56.3(16) . . ?
B5 B6 H6A 124.5 . . ?
B10 B6 B5 57.1(16) . . ?
B10 B6 H6A 124.1 . . ?
B11 B6 C1 105(2) . . ?
B11 B6 B5 104(2) . . ?
B11 B6 H6A 123.9 . . ?
B11 B6 B10 59.7(17) . . ?
N1 C7 Ir1 129(2) . . ?
N2 C7 Ir1 134(2) . . ?
N2 C7 N1 97(3) . . ?
C2 B7 H7 123.8 . . ?
C2 B7 B8 106(2) . . ?
C2 B7 B11 56.2(17) . . ?
C2 B7 B12 105(2) . . ?
B3 B7 C2 59.5(18) . . ?
B3 B7 H7 122.7 . . ?
B3 B7 B8 60.6(18) . . ?
B3 B7 B11 104(2) . . ?
B3 B7 B12 105(2) . . ?
B8 B7 H7 123.9 . . ?
B8 B7 B11 104(2) . . ?
B8 B7 B12 55.7(18) . . ?
B11 B7 H7 123.9 . . ?
B11 B7 B12 61.2(19) . . ?
B12 B7 H7 123.6 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B3 B8 B4 58.3(17) . . ?
B3 B8 B7 56.8(17) . . ?
B3 B8 H8 125.3 . . ?
B4 B8 H8 121.4 . . ?
B7 B8 B4 107(2) . . ?
B7 B8 H8 120.3 . . ?
B9 B8 B3 107(2) . . ?
B9 B8 B4 60.7(18) . . ?
B9 B8 B7 114(3) . . ?
B9 B8 H8 118.8 . . ?
B12 B8 B3 109(3) . . ?
B12 B8 B4 113(3) . . ?
B12 B8 B7 64.1(19) . . ?
B12 B8 H8 117.0 . . ?
B12 B8 B9 65(2) . . ?
C10 C9 Ir1 73(2) . . ?
C10 C9 C14 117(4) . . ?
C13 C9 Ir1 81(2) . . ?
C13 C9 C10 110(4) . . ?
C13 C9 C14 129(3) . . ?
C14 C9 Ir1 131(3) . . ?
B4 B9 H9 120.7 . . ?
B4 B9 B10 108(2) . . ?
B4 B9 B12 108(2) . . ?
B5 B9 B4 60.3(19) . . ?
B5 B9 H9 120.7 . . ?
B5 B9 B10 60.0(18) . . ?
B5 B9 B12 109(2) . . ?
B8 B9 B4 62.2(19) . . ?
B8 B9 B5 109(2) . . ?
B8 B9 H9 122.6 . . ?
B8 B9 B10 105(2) . . ?
B8 B9 B12 57.1(19) . . ?
B10 B9 H9 122.9 . . ?
B10 B9 B12 60.1(18) . . ?
B12 B9 H9 122.2 . . ?
C9 C10 Ir1 67.0(19) . . ?
C9 C10 C11 109(4) . . ?
C9 C10 C15 135(4) . . ?
C11 C10 Ir1 79(2) . . ?
C11 C10 C15 114(3) . . ?
C15 C10 Ir1 134(3) . . ?
B5 B10 B6 62.2(17) . . ?
B5 B10 B9 57.7(18) . . ?
B5 B10 H10 122.6 . . ?
B5 B10 B11 107(2) . . ?
B5 B10 B12 107(2) . . ?
B6 B10 H10 120.4 . . ?
B9 B10 B6 109(2) . . ?
B9 B10 H10 122.3 . . ?
B9 B10 B12 60.4(18) . . ?
B11 B10 B6 58.7(17) . . ?
B11 B10 B9 108(2) . . ?
B11 B10 H10 122.1 . . ?
B11 B10 B12 61.5(18) . . ?
B12 B10 B6 110(2) . . ?
B12 B10 H10 120.7 . . ?
C10 C11 Ir1 64(2) . . ?
C10 C11 C12 106(3) . . ?
C10 C11 C16 135(4) . . ?
C12 C11 Ir1 71(2) . . ?
C12 C11 C16 119(4) . . ?
C16 C11 Ir1 127(2) . . ?
C2 B11 B6 60.0(16) . . ?
C2 B11 B7 59.5(18) . . ?
C2 B11 B10 107(2) . . ?
C2 B11 H11 123.3 . . ?
C2 B11 B12 107(2) . . ?
B6 B11 B7 110(2) . . ?
B6 B11 B10 61.6(17) . . ?
B6 B11 H11 119.4 . . ?
B6 B11 B12 111(2) . . ?
B7 B11 B10 108(2) . . ?
B7 B11 H11 120.8 . . ?
B7 B11 B12 60.7(18) . . ?
B10 B11 H11 122.0 . . ?
B10 B11 B12 59.7(17) . . ?
B12 B11 H11 121.2 . . ?
C11 C12 Ir1 72(2) . . ?
C11 C12 C17 132(3) . . ?
C13 C12 Ir1 70(2) . . ?
C13 C12 C11 106(4) . . ?
C13 C12 C17 121(3) . . ?
C17 C12 Ir1 128(2) . . ?
B7 B12 B11 58.0(18) . . ?
B7 B12 H12 122.8 . . ?
B8 B12 B7 60.3(18) . . ?
B8 B12 B9 58.2(18) . . ?
B8 B12 B10 106(2) . . ?
B8 B12 B11 105(2) . . ?
B8 B12 H12 123.0 . . ?
B9 B12 B7 106(2) . . ?
B9 B12 B11 105(2) . . ?
B9 B12 H12 123.2 . . ?
B10 B12 B7 106(2) . . ?
B10 B12 B9 59.5(18) . . ?
B10 B12 B11 58.8(18) . . ?
B10 B12 H12 122.9 . . ?
B11 B12 H12 123.8 . . ?
C9 C13 Ir1 63(2) . . ?
C9 C13 C12 108(3) . . ?
C9 C13 C18 123(3) . . ?
C12 C13 Ir1 73.1(19) . . ?
C12 C13 C18 129(4) . . ?
C18 C13 Ir1 126.7(19) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl1B Ir1B Cl2B 85.1(2) . . ?
C7B Ir1B Cl1B 91.3(8) . . ?
C7B Ir1B Cl2B 92.7(7) . . ?
C7B Ir1B C9B 93.9(11) . . ?
C7B Ir1B C10B 114.1(10) . . ?
C7B Ir1B C11B 153.1(10) . . ?
C7B Ir1B C12B 146.7(11) . . ?
C7B Ir1B C13B 110.9(11) . . ?
C9B Ir1B Cl1B 136.5(7) . . ?
C9B Ir1B Cl2B 137.6(8) . . ?
C9B Ir1B C10B 40.1(9) . . ?
C9B Ir1B C11B 64.6(10) . . ?
C9B Ir1B C12B 62.2(11) . . ?
C9B Ir1B C13B 40.3(10) . . ?
C10B Ir1B Cl1B 99.3(7) . . ?
C10B Ir1B Cl2B 152.6(7) . . ?
C10B Ir1B C11B 39.0(9) . . ?
C10B Ir1B C12B 63.4(10) . . ?
C10B Ir1B C13B 67.3(10) . . ?
C11B Ir1B Cl1B 94.0(7) . . ?
C11B Ir1B Cl2B 114.0(7) . . ?
C12B Ir1B Cl1B 122.0(8) . . ?
C12B Ir1B Cl2B 91.2(8) . . ?
C12B Ir1B C11B 36.7(9) . . ?
C13B Ir1B Cl1B 157.1(8) . . ?
C13B Ir1B Cl2B 98.8(7) . . ?
C13B Ir1B C11B 63.7(10) . . ?
C13B Ir1B C12B 35.9(10) . . ?
C6B N1B C7B 114(2) . . ?
C8B N1B C6B 121(2) . . ?
C8B N1B C7B 125(2) . . ?
C2B C1B H1B 123.3 . . ?
C2B C1B B3B 59.9(17) . . ?
C2B C1B B4B 107(2) . . ?
C2B C1B B5B 106(2) . . ?
C2B C1B B6B 60.4(18) . . ?
B3B C1B H1B 120.5 . . ?
B3B C1B B4B 59.3(17) . . ?
B3B C1B B5B 110(2) . . ?
B4B C1B H1B 121.0 . . ?
B4B C1B B5B 63.0(19) . . ?
B5B C1B H1B 121.3 . . ?
B6B C1B H1B 120.9 . . ?
B6B C1B B3B 110(3) . . ?
B6B C1B B4B 110(3) . . ?
B6B C1B B5B 58.4(18) . . ?
C5B N2B C4B 119(2) . . ?
C5B N2B C7B 116(2) . . ?
C7B N2B C4B 125(2) . . ?
C1B C2B B3B 63.0(18) . . ?
C1B C2B B6B 60.0(18) . . ?
C1B C2B B7B 113(2) . . ?
C3B C2B C1B 119(2) . . ?
C3B C2B B3B 121(2) . . ?
C3B C2B B6B 117(2) . . ?
C3B C2B B7B 119(2) . . ?
C3B C2B B11B 119(2) . . ?
B6B C2B B3B 112(2) . . ?
B6B C2B B7B 116(2) . . ?
B7B C2B B3B 60.1(18) . . ?
B11B C2B C1B 112(2) . . ?
B11B C2B B3B 110(2) . . ?
B11B C2B B6B 65.1(19) . . ?
B11B C2B B7B 61.7(18) . . ?
C2B C3B H3BA 107.4 . . ?
C2B C3B H3BB 107.4 . . ?
H3BA C3B H3BB 106.9 . . ?
C4B C3B C2B 120(2) . . ?
C4B C3B H3BA 107.4 . . ?
C4B C3B H3BB 107.4 . . ?
C1B B3B H3BC 121.9 . . ?
C1B B3B B4B 61.4(18) . . ?
C2B B3B C1B 57.1(17) . . ?
C2B B3B H3BC 124.9 . . ?
C2B B3B B4B 106(2) . . ?
C2B B3B B8B 106(2) . . ?
B4B B3B H3BC 120.5 . . ?
B7B B3B C1B 108(2) . . ?
B7B B3B C2B 59.3(18) . . ?
B7B B3B H3BC 120.6 . . ?
B7B B3B B4B 111(2) . . ?
B7B B3B B8B 61.0(19) . . ?
B8B B3B C1B 109(2) . . ?
B8B B3B H3BC 121.3 . . ?
B8B B3B B4B 61(2) . . ?
N2B C4B C3B 108(2) . . ?
N2B C4B H4BA 110.0 . . ?
N2B C4B H4BB 110.0 . . ?
C3B C4B H4BA 110.0 . . ?
C3B C4B H4BB 110.0 . . ?
H4BA C4B H4BB 108.4 . . ?
C1B B4B H4BC 123.9 . . ?
C1B B4B B5B 59.1(18) . . ?
C1B B4B B9B 104(3) . . ?
B3B B4B C1B 59.3(18) . . ?
B3B B4B H4BC 123.1 . . ?
B3B B4B B5B 107(2) . . ?
B3B B4B B8B 58.1(18) . . ?
B3B B4B B9B 105(2) . . ?
B5B B4B H4BC 122.0 . . ?
B8B B4B C1B 105(2) . . ?
B8B B4B H4BC 122.6 . . ?
B8B B4B B5B 107(3) . . ?
B8B B4B B9B 60(2) . . ?
B9B B4B H4BC 123.8 . . ?
B9B B4B B5B 59(2) . . ?
N2B C5B H5B 125.4 . . ?
C6B C5B N2B 109(3) . . ?
C6B C5B H5B 125.4 . . ?
C1B B5B B4B 57.9(17) . . ?
C1B B5B H5BA 125.5 . . ?
C1B B5B B9B 104(2) . . ?
C1B B5B B10B 103(2) . . ?
B4B B5B H5BA 123.7 . . ?
B6B B5B C1B 56.3(18) . . ?
B6B B5B B4B 104(2) . . ?
B6B B5B H5BA 123.7 . . ?
B6B B5B B9B 105(3) . . ?
B6B B5B B10B 60(2) . . ?
B9B B5B B4B 60(2) . . ?
B9B B5B H5BA 123.4 . . ?
B10B B5B B4B 104(3) . . ?
B10B B5B H5BA 124.0 . . ?
B10B B5B B9B 58(2) . . ?
N1B C6B H6B 128.3 . . ?
C5B C6B N1B 103(3) . . ?
C5B C6B H6B 128.3 . . ?
C1B B6B C2B 59.6(18) . . ?
C1B B6B B5B 65(2) . . ?
C1B B6B H6BA 119.0 . . ?
C1B B6B B10B 112(3) . . ?
C1B B6B B11B 106(2) . . ?
C2B B6B B5B 111(3) . . ?
C2B B6B H6BA 123.9 . . ?
C2B B6B B10B 103(3) . . ?
C2B B6B B11B 56.9(17) . . ?
B5B B6B H6BA 117.3 . . ?
B5B B6B B10B 64(2) . . ?
B5B B6B B11B 107(3) . . ?
B10B B6B H6BA 122.8 . . ?
B10B B6B B11B 54.6(18) . . ?
B11B B6B H6BA 126.4 . . ?
N1B C7B Ir1B 128.5(18) . . ?
N2B C7B Ir1B 133(2) . . ?
N2B C7B N1B 97(2) . . ?
C2B B7B B3B 60.6(19) . . ?
C2B B7B H7B 124.2 . . ?
C2B B7B B8B 106(2) . . ?
C2B B7B B11B 58.1(18) . . ?
C2B B7B B12B 103(2) . . ?
B3B B7B H7B 120.2 . . ?
B3B B7B B8B 59.8(19) . . ?
B3B B7B B11B 107(2) . . ?
B3B B7B B12B 109(2) . . ?
B8B B7B H7B 121.7 . . ?
B8B B7B B12B 62.7(19) . . ?
B11B B7B H7B 124.6 . . ?
B11B B7B B8B 105(2) . . ?
B11B B7B B12B 55.2(17) . . ?
B12B B7B H7B 123.0 . . ?
N1B C8B H8BA 109.5 . . ?
N1B C8B H8BB 109.5 . . ?
N1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
B3B B8B B4B 60.7(19) . . ?
B3B B8B B7B 59.2(19) . . ?
B3B B8B H8BD 121.8 . . ?
B3B B8B B9B 109(3) . . ?
B3B B8B B12B 107(3) . . ?
B4B B8B H8BD 120.0 . . ?
B4B B8B B9B 62(2) . . ?
B4B B8B B12B 108(3) . . ?
B7B B8B B4B 109(3) . . ?
B7B B8B H8BD 122.1 . . ?
B7B B8B B9B 107(2) . . ?
B7B B8B B12B 60.1(19) . . ?
B9B B8B H8BD 121.8 . . ?
B9B B8B B12B 57.6(19) . . ?
B12B B8B H8BD 122.9 . . ?
C10B C9B Ir1B 70.2(16) . . ?
C10B C9B C13B 108(2) . . ?
C10B C9B C14B 124(2) . . ?
C13B C9B Ir1B 70.8(16) . . ?
C13B C9B C14B 128(2) . . ?
C14B C9B Ir1B 128(2) . . ?
B4B B9B H9B 121.6 . . ?
B5B B9B B4B 62(2) . . ?
B5B B9B H9B 120.5 . . ?
B8B B9B B4B 57.7(19) . . ?
B8B B9B B5B 108(3) . . ?
B8B B9B H9B 122.4 . . ?
B10B B9B B4B 109(3) . . ?
B10B B9B B5B 61(2) . . ?
B10B B9B B8B 107(2) . . ?
B10B B9B H9B 122.4 . . ?
B12B B9B B4B 108(2) . . ?
B12B B9B B5B 108(3) . . ?
B12B B9B B8B 62(2) . . ?
B12B B9B H9B 121.9 . . ?
B12B B9B B10B 57(2) . . ?
C9B C10B Ir1B 69.7(15) . . ?
C9B C10B C11B 106(2) . . ?
C9B C10B C15B 127(2) . . ?
C11B C10B Ir1B 75.1(16) . . ?
C11B C10B C15B 125(2) . . ?
C15B C10B Ir1B 133(2) . . ?
B5B B10B H10B 121.3 . . ?
B6B B10B B5B 56.3(19) . . ?
B6B B10B H10B 122.4 . . ?
B9B B10B B5B 61(2) . . ?
B9B B10B B6B 105(3) . . ?
B9B B10B H10B 123.0 . . ?
B11B B10B B5B 108(3) . . ?
B11B B10B B6B 63.0(19) . . ?
B11B B10B B9B 106(3) . . ?
B11B B10B H10B 122.0 . . ?
B11B B10B B12B 58.3(19) . . ?
B12B B10B B5B 111(3) . . ?
B12B B10B B6B 110(3) . . ?
B12B B10B B9B 61(2) . . ?
B12B B10B H10B 120.1 . . ?
C10B C11B Ir1B 65.9(15) . . ?
C10B C11B C16B 122(2) . . ?
C12B C11B Ir1B 70.1(16) . . ?
C12B C11B C10B 105(2) . . ?
C12B C11B C16B 133(2) . . ?
C16B C11B Ir1B 128.0(19) . . ?
C2B B11B B6B 58.1(17) . . ?
C2B B11B B7B 60.2(18) . . ?
C2B B11B H11B 121.9 . . ?
B6B B11B H11B 121.5 . . ?
B7B B11B B6B 109(2) . . ?
B7B B11B H11B 118.5 . . ?
B10B B11B C2B 110(3) . . ?
B10B B11B B6B 62(2) . . ?
B10B B11B B7B 115(3) . . ?
B10B B11B H11B 117.9 . . ?
B12B B11B C2B 112(3) . . ?
B12B B11B B6B 112(3) . . ?
B12B B11B B7B 65(2) . . ?
B12B B11B B10B 63(2) . . ?
B12B B11B H11B 117.3 . . ?
C11B C12B Ir1B 73.2(17) . . ?
C11B C12B C17B 121(3) . . ?
C13B C12B Ir1B 69.3(18) . . ?
C13B C12B C11B 115(3) . . ?
C13B C12B C17B 123(3) . . ?
C17B C12B Ir1B 131(2) . . ?
B7B B12B B8B 57.2(18) . . ?
B7B B12B H12B 122.6 . . ?
B8B B12B H12B 123.0 . . ?
B9B B12B B7B 107(3) . . ?
B9B B12B B8B 61(2) . . ?
B9B B12B H12B 121.3 . . ?
B10B B12B B7B 108(3) . . ?
B10B B12B B8B 109(3) . . ?
B10B B12B B9B 62(2) . . ?
B10B B12B H12B 120.4 . . ?
B11B B12B B7B 60.0(19) . . ?
B11B B12B B8B 105(3) . . ?
B11B B12B B9B 107(3) . . ?
B11B B12B B10B 59.0(19) . . ?
B11B B12B H12B 123.4 . . ?
C9B C13B Ir1B 68.8(16) . . ?
C9B C13B C18B 126(3) . . ?
C12B C13B Ir1B 74.7(18) . . ?
C12B C13B C9B 105(2) . . ?
C12B C13B C18B 127(3) . . ?
C18B C13B Ir1B 132(2) . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C10B C15B H15D 109.5 . . ?
C10B C15B H15E 109.5 . . ?
C10B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
Cl1C Ir1C Cl2C 86.5(2) . . ?
C7C Ir1C Cl1C 89.7(10) . . ?
C7C Ir1C Cl2C 91.7(9) . . ?
C7C Ir1C C9C 95.8(13) . . ?
C7C Ir1C C10C 113.0(13) . . ?
C7C Ir1C C11C 151.6(12) . . ?
C7C Ir1C C12C 150.8(13) . . ?
C7C Ir1C C13C 113.5(13) . . ?
C9C Ir1C Cl1C 137.0(9) . . ?
C9C Ir1C Cl2C 135.6(9) . . ?
C9C Ir1C C10C 38.3(12) . . ?
C9C Ir1C C11C 62.7(12) . . ?
C9C Ir1C C12C 63.3(12) . . ?
C9C Ir1C C13C 38.6(11) . . ?
C10C Ir1C Cl1C 100.9(9) . . ?
C10C Ir1C Cl2C 154.0(10) . . ?
C10C Ir1C C11C 38.7(11) . . ?
C10C Ir1C C12C 63.9(12) . . ?
C10C Ir1C C13C 64.7(12) . . ?
C11C Ir1C Cl1C 94.4(8) . . ?
C11C Ir1C Cl2C 116.5(9) . . ?
C11C Ir1C C12C 36.2(10) . . ?
C12C Ir1C Cl1C 119.5(8) . . ?
C12C Ir1C Cl2C 90.7(8) . . ?
C13C Ir1C Cl1C 155.8(8) . . ?
C13C Ir1C Cl2C 98.9(8) . . ?
C13C Ir1C C11C 62.0(11) . . ?
C13C Ir1C C12C 37.6(11) . . ?
C6C N1C C7C 116(3) . . ?
C6C N1C C8C 118(2) . . ?
C7C N1C C8C 126(3) . . ?
C2C C1C H1C 122.3 . . ?
C2C C1C B3C 59(2) . . ?
C2C C1C B4C 110(3) . . ?
C2C C1C B5C 106(3) . . ?
C2C C1C B6C 58(2) . . ?
B3C C1C H1C 120.4 . . ?
B3C C1C B5C 111(3) . . ?
B3C C1C B6C 104(3) . . ?
B4C C1C H1C 120.2 . . ?
B4C C1C B3C 64(2) . . ?
B4C C1C B5C 60(2) . . ?
B4C C1C B6C 104(3) . . ?
B5C C1C H1C 122.1 . . ?
B6C C1C H1C 127.0 . . ?
B6C C1C B5C 56(2) . . ?
C5C N2C C4C 125(3) . . ?
C5C N2C C7C 114(2) . . ?
C7C N2C C4C 122(2) . . ?
C1C C2C B7C 108(2) . . ?
C1C C2C B11C 114(2) . . ?
C3C C2C C1C 119(2) . . ?
C3C C2C B3C 122(3) . . ?
C3C C2C B6C 120(3) . . ?
C3C C2C B7C 124(3) . . ?
C3C C2C B11C 119(2) . . ?
B3C C2C C1C 62(2) . . ?
B3C C2C B7C 58(2) . . ?
B3C C2C B11C 109(3) . . ?
B6C C2C C1C 63(2) . . ?
B6C C2C B3C 110(3) . . ?
B6C C2C B7C 106(3) . . ?
B6C C2C B11C 61(2) . . ?
B7C C2C B11C 59(2) . . ?
C2C C3C H3CA 108.1 . . ?
C2C C3C H3CB 108.1 . . ?
C2C C3C C4C 117(2) . . ?
H3CA C3C H3CB 107.3 . . ?
C4C C3C H3CA 108.1 . . ?
C4C C3C H3CB 108.1 . . ?
C1C B3C H3C 122.1 . . ?
C1C B3C B4C 57(2) . . ?
C1C B3C B8C 107(3) . . ?
C2C B3C C1C 59(2) . . ?
C2C B3C H3C 121.3 . . ?
C2C B3C B4C 104(3) . . ?
C2C B3C B7C 64(2) . . ?
C2C B3C B8C 109(3) . . ?
B4C B3C H3C 124.8 . . ?
B7C B3C C1C 111(3) . . ?
B7C B3C H3C 119.0 . . ?
B7C B3C B4C 107(3) . . ?
B7C B3C B8C 60(2) . . ?
B8C B3C H3C 121.9 . . ?
B8C B3C B4C 59(2) . . ?
N2C C4C C3C 107(2) . . ?
N2C C4C H4CA 110.3 . . ?
N2C C4C H4CB 110.3 . . ?
C3C C4C H4CA 110.3 . . ?
C3C C4C H4CB 110.3 . . ?
H4CA C4C H4CB 108.6 . . ?
C1C B4C B3C 58(2) . . ?
C1C B4C H4C 119.7 . . ?
C1C B4C B5C 64(2) . . ?
C1C B4C B8C 108(3) . . ?
C1C B4C B9C 112(3) . . ?
B3C B4C H4C 123.0 . . ?
B5C B4C B3C 108(3) . . ?
B5C B4C H4C 120.1 . . ?
B5C B4C B8C 108(3) . . ?
B8C B4C B3C 60(2) . . ?
B8C B4C H4C 122.7 . . ?
B9C B4C B3C 107(3) . . ?
B9C B4C H4C 120.8 . . ?
B9C B4C B5C 61(3) . . ?
B9C B4C B8C 59(2) . . ?
N2C C5C H5C 125.9 . . ?
C6C C5C N2C 108(3) . . ?
C6C C5C H5C 125.9 . . ?
C1C B5C H5CA 123.3 . . ?
B4C B5C C1C 56(2) . . ?
B4C B5C H5CA 126.1 . . ?
B4C B5C B9C 58(3) . . ?
B6C B5C C1C 60(2) . . ?
B6C B5C B4C 103(3) . . ?
B6C B5C H5CA 122.3 . . ?
B6C B5C B9C 105(3) . . ?
B9C B5C C1C 103(3) . . ?
B9C B5C H5CA 125.0 . . ?
B10C B5C C1C 109(3) . . ?
B10C B5C B4C 104(4) . . ?
B10C B5C H5CA 121.3 . . ?
B10C B5C B6C 63(2) . . ?
B10C B5C B9C 57(2) . . ?
N1C C6C H6C 126.4 . . ?
C5C C6C N1C 107(3) . . ?
C5C C6C H6C 126.4 . . ?
C1C B6C H6CA 121.7 . . ?
C2C B6C C1C 59(2) . . ?
C2C B6C B5C 113(3) . . ?
C2C B6C H6CA 119.3 . . ?
C2C B6C B10C 113(3) . . ?
C2C B6C B11C 63(2) . . ?
B5C B6C C1C 64(2) . . ?
B5C B6C H6CA 118.1 . . ?
B5C B6C B10C 57(2) . . ?
B5C B6C B11C 115(3) . . ?
B10C B6C C1C 108(3) . . ?
B10C B6C H6CA 120.7 . . ?
B10C B6C B11C 66(2) . . ?
B11C B6C C1C 111(3) . . ?
B11C B6C H6CA 116.0 . . ?
N1C C7C Ir1C 132(2) . . ?
N1C C7C N2C 95(2) . . ?
N2C C7C Ir1C 132.6(19) . . ?
C2C B7C H7C 123.1 . . ?
B3C B7C C2C 58(2) . . ?
B3C B7C H7C 120.3 . . ?
B3C B7C B8C 64(2) . . ?
B3C B7C B11C 110(3) . . ?
B3C B7C B12C 109(3) . . ?
B8C B7C C2C 107(3) . . ?
B8C B7C H7C 121.5 . . ?
B8C B7C B11C 110(3) . . ?
B8C B7C B12C 57(2) . . ?
B11C B7C C2C 61(2) . . ?
B11C B7C H7C 119.2 . . ?
B12C B7C C2C 108(3) . . ?
B12C B7C H7C 121.7 . . ?
B12C B7C B11C 63(2) . . ?
N1C C8C H8CA 109.5 . . ?
N1C C8C H8CB 109.5 . . ?
N1C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
B3C B8C H8CD 122.9 . . ?
B4C B8C B3C 61(2) . . ?
B4C B8C H8CD 122.7 . . ?
B7C B8C B3C 57(2) . . ?
B7C B8C B4C 106(3) . . ?
B7C B8C H8CD 122.4 . . ?
B7C B8C B9C 110(3) . . ?
B9C B8C B3C 108(3) . . ?
B9C B8C B4C 58(2) . . ?
B9C B8C H8CD 120.5 . . ?
B12C B8C B3C 107(3) . . ?
B12C B8C B4C 108(3) . . ?
B12C B8C B7C 62(2) . . ?
B12C B8C H8CD 120.5 . . ?
B12C B8C B9C 62(3) . . ?
C10C C9C Ir1C 72(2) . . ?
C10C C9C C13C 111(3) . . ?
C10C C9C C14C 122(3) . . ?
C13C C9C Ir1C 73.8(18) . . ?
C13C C9C C14C 127(3) . . ?
C14C C9C Ir1C 129(2) . . ?
B4C B9C B5C 61(3) . . ?
B4C B9C B8C 63(3) . . ?
B4C B9C H9C 121.5 . . ?
B4C B9C B12C 107(3) . . ?
B5C B9C H9C 121.2 . . ?
B8C B9C B5C 111(3) . . ?
B8C B9C H9C 120.8 . . ?
B8C B9C B12C 57(2) . . ?
B10C B9C B4C 107(3) . . ?
B10C B9C B5C 57(2) . . ?
B10C B9C B8C 108(3) . . ?
B10C B9C H9C 122.2 . . ?
B10C B9C B12C 63(3) . . ?
B12C B9C B5C 108(3) . . ?
B12C B9C H9C 122.3 . . ?
C9C C10C Ir1C 69.6(19) . . ?
C9C C10C C11C 106(3) . . ?
C9C C10C C15C 132(3) . . ?
C11C C10C Ir1C 75.1(19) . . ?
C11C C10C C15C 121(3) . . ?
C15C C10C Ir1C 132(2) . . ?
B5C B10C B6C 60(2) . . ?
B5C B10C H10C 117.3 . . ?
B5C B10C B11C 110(3) . . ?
B5C B10C B12C 114(4) . . ?
B6C B10C H10C 124.8 . . ?
B6C B10C B11C 57(2) . . ?
B6C B10C B12C 105(3) . . ?
B9C B10C B5C 66(3) . . ?
B9C B10C B6C 109(3) . . ?
B9C B10C H10C 118.2 . . ?
B9C B10C B11C 110(3) . . ?
B9C B10C B12C 61(3) . . ?
B11C B10C H10C 122.1 . . ?
B12C B10C H10C 121.4 . . ?
B12C B10C B11C 60(2) . . ?
C10C C11C Ir1C 66.3(18) . . ?
C10C C11C C16C 128(3) . . ?
C12C C11C Ir1C 73.3(18) . . ?
C12C C11C C10C 110(3) . . ?
C12C C11C C16C 122(3) . . ?
C16C C11C Ir1C 127.8(18) . . ?
C2C B11C B10C 101(3) . . ?
C2C B11C H11C 124.6 . . ?
C2C B11C B12C 104(3) . . ?
B6C B11C C2C 56(2) . . ?
B6C B11C B7C 103(3) . . ?
B6C B11C B10C 56(2) . . ?
B6C B11C H11C 125.7 . . ?
B6C B11C B12C 101(3) . . ?
B7C B11C C2C 60(2) . . ?
B7C B11C B10C 101(3) . . ?
B7C B11C H11C 123.9 . . ?
B7C B11C B12C 58(2) . . ?
B10C B11C H11C 126.7 . . ?
B12C B11C B10C 57(2) . . ?
B12C B11C H11C 125.0 . . ?
C11C C12C Ir1C 70.5(18) . . ?
C11C C12C C13C 107(3) . . ?
C11C C12C C17C 129(3) . . ?
C13C C12C Ir1C 67.3(17) . . ?
C13C C12C C17C 124(3) . . ?
C17C C12C Ir1C 126(2) . . ?
B7C B12C B9C 109(3) . . ?
B7C B12C B10C 108(3) . . ?
B7C B12C B11C 59(2) . . ?
B7C B12C H12C 121.2 . . ?
B8C B12C B7C 62(2) . . ?
B8C B12C B9C 61(3) . . ?
B8C B12C B10C 106(3) . . ?
B8C B12C B11C 110(3) . . ?
B8C B12C H12C 120.9 . . ?
B9C B12C B10C 56(2) . . ?
B9C B12C B11C 109(3) . . ?
B9C B12C H12C 122.2 . . ?
B10C B12C B11C 64(2) . . ?
B10C B12C H12C 123.0 . . ?
B11C B12C H12C 119.5 . . ?
C9C C13C Ir1C 67.6(17) . . ?
C9C C13C C12C 107(3) . . ?
C9C C13C C18C 124(3) . . ?
C12C C13C Ir1C 75.1(17) . . ?
C12C C13C C18C 128(3) . . ?
C18C C13C Ir1C 130(2) . . ?
C9C C14C H14G 109.5 . . ?
C9C C14C H14H 109.5 . . ?
C9C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C10C C15C H15G 109.5 . . ?
C10C C15C H15H 109.5 . . ?
C10C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C11C C16C H16G 109.5 . . ?
C11C C16C H16H 109.5 . . ?
C11C C16C H16I 109.5 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C12C C17C H17G 109.5 . . ?
C12C C17C H17H 109.5 . . ?
C12C C17C H17I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C13C C18C H18G 109.5 . . ?
C13C C18C H18H 109.5 . . ?
C13C C18C H18I 109.5 . . ?
H18G C18C H18H 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 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
Ir1 C9 C10 C11 68(3) . . . . ?
Ir1 C9 C10 C15 -131(5) . . . . ?
Ir1 C9 C13 C12 -59(2) . . . . ?
Ir1 C9 C13 C18 118(3) . . . . ?
Ir1 C10 C11 C12 59(2) . . . . ?
Ir1 C10 C11 C16 -117(4) . . . . ?
Ir1 C11 C12 C13 61(2) . . . . ?
Ir1 C11 C12 C17 -125(4) . . . . ?
Ir1 C12 C13 C9 53(2) . . . . ?
Ir1 C12 C13 C18 -124(3) . . . . ?
C1 C2 C3 C4 -22(4) . . . . ?
C1 C2 B3 B4 38(2) . . . . ?
C1 C2 B3 B7 147(2) . . . . ?
C1 C2 B3 B8 105(2) . . . . ?
C1 C2 B6 B5 -41.4(18) . . . . ?
C1 C2 B6 B10 -100(2) . . . . ?
C1 C2 B6 B11 -140(2) . . . . ?
C1 C2 B7 B3 -31(2) . . . . ?
C1 C2 B7 B8 10(3) . . . . ?
C1 C2 B7 B11 107(2) . . . . ?
C1 C2 B7 B12 68(3) . . . . ?
C1 C2 B11 B6 39(2) . . . . ?
C1 C2 B11 B7 -105(2) . . . . ?
C1 C2 B11 B10 -3(3) . . . . ?
C1 C2 B11 B12 -65(3) . . . . ?
C1 B3 B4 B5 42(2) . . . . ?
C1 B3 B4 B8 138(2) . . . . ?
C1 B3 B4 B9 103(2) . . . . ?
C1 B3 B7 C2 31(2) . . . . ?
C1 B3 B7 B8 -103(3) . . . . ?
C1 B3 B7 B11 -4(3) . . . . ?
C1 B3 B7 B12 -68(3) . . . . ?
C1 B3 B8 B4 -39(2) . . . . ?
C1 B3 B8 B7 107(3) . . . . ?
C1 B3 B8 B9 -1(3) . . . . ?
C1 B3 B8 B12 67(3) . . . . ?
C1 B4 B5 B6 33.7(19) . . . . ?
C1 B4 B5 B9 138(2) . . . . ?
C1 B4 B5 B10 98(2) . . . . ?
C1 B4 B8 B3 37(2) . . . . ?
C1 B4 B8 B7 7(3) . . . . ?
C1 B4 B8 B9 -101(2) . . . . ?
C1 B4 B8 B12 -62(3) . . . . ?
C1 B4 B9 B5 -38(2) . . . . ?
C1 B4 B9 B8 99(2) . . . . ?
C1 B4 B9 B10 0(3) . . . . ?
C1 B4 B9 B12 64(3) . . . . ?
C1 B5 B6 C2 40.9(18) . . . . ?
C1 B5 B6 B10 138(2) . . . . ?
C1 B5 B6 B11 99(2) . . . . ?
C1 B5 B9 B4 37(2) . . . . ?
C1 B5 B9 B8 -3(3) . . . . ?
C1 B5 B9 B10 -100(2) . . . . ?
C1 B5 B9 B12 -63(3) . . . . ?
C1 B5 B10 B6 -37(2) . . . . ?
C1 B5 B10 B9 103(2) . . . . ?
C1 B5 B10 B11 2(3) . . . . ?
C1 B5 B10 B12 67(3) . . . . ?
C1 B6 B10 B5 37(2) . . . . ?
C1 B6 B10 B9 2(3) . . . . ?
C1 B6 B10 B11 -98(2) . . . . ?
C1 B6 B10 B12 -63(3) . . . . ?
C1 B6 B11 C2 -34.6(18) . . . . ?
C1 B6 B11 B7 -2(3) . . . . ?
C1 B6 B11 B10 99(2) . . . . ?
C1 B6 B11 B12 64(3) . . . . ?
N2 C5 C6 N1 1(3) . . . . ?
C2 C1 B3 B4 -139(2) . . . . ?
C2 C1 B3 B7 -31(2) . . . . ?
C2 C1 B3 B8 -100(2) . . . . ?
C2 C1 B4 B3 35(2) . . . . ?
C2 C1 B4 B5 -98(2) . . . . ?
C2 C1 B4 B8 -1(3) . . . . ?
C2 C1 B4 B9 -61(3) . . . . ?
C2 C1 B5 B4 100(2) . . . . ?
C2 C1 B5 B6 -41.5(19) . . . . ?
C2 C1 B5 B9 62(3) . . . . ?
C2 C1 B5 B10 -4(3) . . . . ?
C2 C1 B6 B5 131(2) . . . . ?
C2 C1 B6 B10 96(2) . . . . ?
C2 C1 B6 B11 33.6(18) . . . . ?
C2 C3 C4 N2 -178(2) . . . . ?
C2 B3 B4 C1 -37(2) . . . . ?
C2 B3 B4 B5 5(3) . . . . ?
C2 B3 B4 B8 101(3) . . . . ?
C2 B3 B4 B9 65(3) . . . . ?
C2 B3 B7 B8 -134(2) . . . . ?
C2 B3 B7 B11 -35.3(19) . . . . ?
C2 B3 B7 B12 -99(2) . . . . ?
C2 B3 B8 B4 -104(2) . . . . ?
C2 B3 B8 B7 42(2) . . . . ?
C2 B3 B8 B9 -66(3) . . . . ?
C2 B3 B8 B12 3(3) . . . . ?
C2 B6 B10 B5 97(2) . . . . ?
C2 B6 B10 B9 62(2) . . . . ?
C2 B6 B10 B11 -38.1(19) . . . . ?
C2 B6 B10 B12 -2(3) . . . . ?
C2 B6 B11 B7 33(2) . . . . ?
C2 B6 B11 B10 134(2) . . . . ?
C2 B6 B11 B12 98(2) . . . . ?
C2 B7 B8 B3 -40(2) . . . . ?
C2 B7 B8 B4 -10(3) . . . . ?
C2 B7 B8 B9 55(3) . . . . ?
C2 B7 B8 B12 98(3) . . . . ?
C2 B7 B11 B6 -33(2) . . . . ?
C2 B7 B11 B10 -99(2) . . . . ?
C2 B7 B11 B12 -136(2) . . . . ?
C2 B7 B12 B8 -99(2) . . . . ?
C2 B7 B12 B9 -62(3) . . . . ?
C2 B7 B12 B10 1(3) . . . . ?
C2 B7 B12 B11 36.6(19) . . . . ?
C2 B11 B12 B7 -39(2) . . . . ?
C2 B11 B12 B8 0(3) . . . . ?
C2 B11 B12 B9 61(3) . . . . ?
C2 B11 B12 B10 100(2) . . . . ?
C3 C2 B3 C1 110(2) . . . . ?
C3 C2 B3 B4 148(2) . . . . ?
C3 C2 B3 B7 -103(2) . . . . ?
C3 C2 B3 B8 -145(2) . . . . ?
C3 C2 B6 C1 -107(3) . . . . ?
C3 C2 B6 B5 -149(2) . . . . ?
C3 C2 B6 B10 152(2) . . . . ?
C3 C2 B6 B11 113(3) . . . . ?
C3 C2 B7 B3 106(2) . . . . ?
C3 C2 B7 B8 147(2) . . . . ?
C3 C2 B7 B11 -116(2) . . . . ?
C3 C2 B7 B12 -155(2) . . . . ?
C3 C2 B11 B6 -115(3) . . . . ?
C3 C2 B11 B7 102(3) . . . . ?
C3 C2 B11 B10 -156(2) . . . . ?
C3 C2 B11 B12 141(2) . . . . ?
B3 C1 C2 C3 -104(3) . . . . ?
B3 C1 C2 B6 140(2) . . . . ?
B3 C1 C2 B7 30(2) . . . . ?
B3 C1 C2 B11 101(3) . . . . ?
B3 C1 B4 B5 -133(2) . . . . ?
B3 C1 B4 B8 -37(2) . . . . ?
B3 C1 B4 B9 -97(2) . . . . ?
B3 C1 B5 B4 40.0(19) . . . . ?
B3 C1 B5 B6 -102(2) . . . . ?
B3 C1 B5 B9 2(3) . . . . ?
B3 C1 B5 B10 -64(3) . . . . ?
B3 C1 B6 C2 -34.6(19) . . . . ?
B3 C1 B6 B5 97(2) . . . . ?
B3 C1 B6 B10 61(2) . . . . ?
B3 C1 B6 B11 -1(3) . . . . ?
B3 C2 C3 C4 -92(3) . . . . ?
B3 C2 B6 C1 37(2) . . . . ?
B3 C2 B6 B5 -4(3) . . . . ?
B3 C2 B6 B10 -63(2) . . . . ?
B3 C2 B6 B11 -103(2) . . . . ?
B3 C2 B7 B8 41(2) . . . . ?
B3 C2 B7 B11 138(2) . . . . ?
B3 C2 B7 B12 99(2) . . . . ?
B3 C2 B11 B6 106(2) . . . . ?
B3 C2 B11 B7 -38(2) . . . . ?
B3 C2 B11 B10 64(3) . . . . ?
B3 C2 B11 B12 1(3) . . . . ?
B3 B4 B5 C1 -40.7(19) . . . . ?
B3 B4 B5 B6 -7(3) . . . . ?
B3 B4 B5 B9 98(2) . . . . ?
B3 B4 B5 B10 58(3) . . . . ?
B3 B4 B8 B7 -30(2) . . . . ?
B3 B4 B8 B9 -138(3) . . . . ?
B3 B4 B8 B12 -98(3) . . . . ?
B3 B4 B9 B5 -100(3) . . . . ?
B3 B4 B9 B8 37(2) . . . . ?
B3 B4 B9 B10 -62(3) . . . . ?
B3 B4 B9 B12 2(3) . . . . ?
B3 B7 B8 B4 30(2) . . . . ?
B3 B7 B8 B9 95(3) . . . . ?
B3 B7 B8 B12 138(3) . . . . ?
B3 B7 B11 C2 37(2) . . . . ?
B3 B7 B11 B6 4(3) . . . . ?
B3 B7 B11 B10 -62(3) . . . . ?
B3 B7 B11 B12 -99(2) . . . . ?
B3 B7 B12 B8 -37(2) . . . . ?
B3 B7 B12 B9 0(3) . . . . ?
B3 B7 B12 B10 62(3) . . . . ?
B3 B7 B12 B11 98(2) . . . . ?
B3 B8 B9 B4 -37(2) . . . . ?
B3 B8 B9 B5 2(3) . . . . ?
B3 B8 B9 B10 65(3) . . . . ?
B3 B8 B9 B12 103(3) . . . . ?
B3 B8 B12 B7 36(2) . . . . ?
B3 B8 B12 B9 -100(3) . . . . ?
B3 B8 B12 B10 -63(3) . . . . ?
B3 B8 B12 B11 -2(3) . . . . ?
C4 N2 C5 C6 -177(3) . . . . ?
C4 N2 C7 Ir1 5(4) . . . . ?
C4 N2 C7 N1 176(2) . . . . ?
B4 C1 C2 C3 -140(2) . . . . ?
B4 C1 C2 B3 -36(2) . . . . ?
B4 C1 C2 B6 105(2) . . . . ?
B4 C1 C2 B7 -6(3) . . . . ?
B4 C1 C2 B11 65(3) . . . . ?
B4 C1 B3 C2 139(2) . . . . ?
B4 C1 B3 B7 108(3) . . . . ?
B4 C1 B3 B8 39(2) . . . . ?
B4 C1 B5 B6 -142(2) . . . . ?
B4 C1 B5 B9 -38(2) . . . . ?
B4 C1 B5 B10 -104(2) . . . . ?
B4 C1 B6 C2 -97(2) . . . . ?
B4 C1 B6 B5 34(2) . . . . ?
B4 C1 B6 B10 -2(3) . . . . ?
B4 C1 B6 B11 -63(2) . . . . ?
B4 B3 B7 C2 100(3) . . . . ?
B4 B3 B7 B8 -34(3) . . . . ?
B4 B3 B7 B11 65(3) . . . . ?
B4 B3 B7 B12 1(3) . . . . ?
B4 B3 B8 B7 146(3) . . . . ?
B4 B3 B8 B9 38(2) . . . . ?
B4 B3 B8 B12 106(3) . . . . ?
B4 B5 B6 C1 -34(2) . . . . ?
B4 B5 B6 C2 7(3) . . . . ?
B4 B5 B6 B10 103(3) . . . . ?
B4 B5 B6 B11 65(3) . . . . ?
B4 B5 B9 B8 -40(2) . . . . ?
B4 B5 B9 B10 -137(2) . . . . ?
B4 B5 B9 B12 -101(2) . . . . ?
B4 B5 B10 B6 -100(2) . . . . ?
B4 B5 B10 B9 40(2) . . . . ?
B4 B5 B10 B11 -61(3) . . . . ?
B4 B5 B10 B12 4(3) . . . . ?
B4 B8 B9 B5 39(2) . . . . ?
B4 B8 B9 B10 102(2) . . . . ?
B4 B8 B9 B12 140(3) . . . . ?
B4 B8 B12 B7 99(3) . . . . ?
B4 B8 B12 B9 -38(2) . . . . ?
B4 B8 B12 B10 0(3) . . . . ?
B4 B8 B12 B11 61(3) . . . . ?
B4 B9 B10 B5 -38(2) . . . . ?
B4 B9 B10 B6 -1(3) . . . . ?
B4 B9 B10 B11 61(3) . . . . ?
B4 B9 B10 B12 101(2) . . . . ?
B4 B9 B12 B7 -1(3) . . . . ?
B4 B9 B12 B8 37(2) . . . . ?
B4 B9 B12 B10 -100(3) . . . . ?
B4 B9 B12 B11 -62(3) . . . . ?
C5 N2 C4 C3 -69(3) . . . . ?
C5 N2 C7 Ir1 -171(2) . . . . ?
C5 N2 C7 N1 1(3) . . . . ?
B5 C1 C2 C3 159(2) . . . . ?
B5 C1 C2 B3 -97(2) . . . . ?
B5 C1 C2 B6 43(2) . . . . ?
B5 C1 C2 B7 -67(3) . . . . ?
B5 C1 C2 B11 4(3) . . . . ?
B5 C1 B3 C2 99(2) . . . . ?
B5 C1 B3 B4 -40(2) . . . . ?
B5 C1 B3 B7 68(3) . . . . ?
B5 C1 B3 B8 -1(3) . . . . ?
B5 C1 B4 B3 133(2) . . . . ?
B5 C1 B4 B8 97(2) . . . . ?
B5 C1 B4 B9 36(2) . . . . ?
B5 C1 B6 C2 -131(2) . . . . ?
B5 C1 B6 B10 -35.9(19) . . . . ?
B5 C1 B6 B11 -98(2) . . . . ?
B5 B4 B8 B3 101(2) . . . . ?
B5 B4 B8 B7 71(3) . . . . ?
B5 B4 B8 B9 -37(2) . . . . ?
B5 B4 B8 B12 2(3) . . . . ?
B5 B4 B9 B8 137(2) . . . . ?
B5 B4 B9 B10 38(2) . . . . ?
B5 B4 B9 B12 102(3) . . . . ?
B5 B6 B10 B9 -35(2) . . . . ?
B5 B6 B10 B11 -135(2) . . . . ?
B5 B6 B10 B12 -100(3) . . . . ?
B5 B6 B11 C2 -96(2) . . . . ?
B5 B6 B11 B7 -63(3) . . . . ?
B5 B6 B11 B10 38(2) . . . . ?
B5 B6 B11 B12 2(3) . . . . ?
B5 B9 B10 B6 37(2) . . . . ?
B5 B9 B10 B11 99(2) . . . . ?
B5 B9 B10 B12 140(2) . . . . ?
B5 B9 B12 B7 63(3) . . . . ?
B5 B9 B12 B8 101(3) . . . . ?
B5 B9 B12 B10 -36(2) . . . . ?
B5 B9 B12 B11 2(3) . . . . ?
B5 B10 B11 C2 0(3) . . . . ?
B5 B10 B11 B6 -41(2) . . . . ?
B5 B10 B11 B7 63(3) . . . . ?
B5 B10 B11 B12 101(3) . . . . ?
B5 B10 B12 B7 -65(3) . . . . ?
B5 B10 B12 B8 -2(3) . . . . ?
B5 B10 B12 B9 35(2) . . . . ?
B5 B10 B12 B11 -101(2) . . . . ?
C6 N1 C7 Ir1 172(2) . . . . ?
C6 N1 C7 N2 0(3) . . . . ?
B6 C1 C2 C3 115(3) . . . . ?
B6 C1 C2 B3 -140(2) . . . . ?
B6 C1 C2 B7 -110(3) . . . . ?
B6 C1 C2 B11 -39(2) . . . . ?
B6 C1 B3 C2 34.8(19) . . . . ?
B6 C1 B3 B4 -104(2) . . . . ?
B6 C1 B3 B7 4(3) . . . . ?
B6 C1 B3 B8 -65(3) . . . . ?
B6 C1 B4 B3 97(2) . . . . ?
B6 C1 B4 B5 -36(2) . . . . ?
B6 C1 B4 B8 61(3) . . . . ?
B6 C1 B4 B9 1(3) . . . . ?
B6 C1 B5 B4 142(2) . . . . ?
B6 C1 B5 B9 104(2) . . . . ?
B6 C1 B5 B10 38(2) . . . . ?
B6 C2 C3 C4 52(3) . . . . ?
B6 C2 B3 C1 -38(2) . . . . ?
B6 C2 B3 B4 0(3) . . . . ?
B6 C2 B3 B7 109(2) . . . . ?
B6 C2 B3 B8 67(3) . . . . ?
B6 C2 B7 B3 -101(2) . . . . ?
B6 C2 B7 B8 -60(3) . . . . ?
B6 C2 B7 B11 37(2) . . . . ?
B6 C2 B7 B12 -2(3) . . . . ?
B6 C2 B11 B7 -144(2) . . . . ?
B6 C2 B11 B10 -42(2) . . . . ?
B6 C2 B11 B12 -104(2) . . . . ?
B6 B5 B9 B4 100(2) . . . . ?
B6 B5 B9 B8 60(3) . . . . ?
B6 B5 B9 B10 -37(2) . . . . ?
B6 B5 B9 B12 -1(3) . . . . ?
B6 B5 B10 B9 140(2) . . . . ?
B6 B5 B10 B11 39(2) . . . . ?
B6 B5 B10 B12 104(2) . . . . ?
B6 B10 B11 C2 41(2) . . . . ?
B6 B10 B11 B7 104(2) . . . . ?
B6 B10 B11 B12 141(2) . . . . ?
B6 B10 B12 B7 1(3) . . . . ?
B6 B10 B12 B8 64(3) . . . . ?
B6 B10 B12 B9 101(2) . . . . ?
B6 B10 B12 B11 -35(2) . . . . ?
B6 B11 B12 B7 -102(2) . . . . ?
B6 B11 B12 B8 -63(3) . . . . ?
B6 B11 B12 B9 -3(3) . . . . ?
B6 B11 B12 B10 36(2) . . . . ?
C7 N1 C6 C5 -1(4) . . . . ?
C7 N2 C4 C3 115(3) . . . . ?
C7 N2 C5 C6 -1(4) . . . . ?
B7 C2 C3 C4 -157(2) . . . . ?
B7 C2 B3 C1 -147(2) . . . . ?
B7 C2 B3 B4 -109(3) . . . . ?
B7 C2 B3 B8 -43(2) . . . . ?
B7 C2 B6 C1 103(2) . . . . ?
B7 C2 B6 B5 62(3) . . . . ?
B7 C2 B6 B10 3(3) . . . . ?
B7 C2 B6 B11 -37(2) . . . . ?
B7 C2 B11 B6 144(2) . . . . ?
B7 C2 B11 B10 102(2) . . . . ?
B7 C2 B11 B12 39(2) . . . . ?
B7 B3 B4 C1 -105(3) . . . . ?
B7 B3 B4 B5 -63(3) . . . . ?
B7 B3 B4 B8 34(3) . . . . ?
B7 B3 B4 B9 -2(3) . . . . ?
B7 B3 B8 B4 -146(3) . . . . ?
B7 B3 B8 B9 -108(3) . . . . ?
B7 B3 B8 B12 -40(2) . . . . ?
B7 B8 B9 B4 -97(3) . . . . ?
B7 B8 B9 B5 -58(3) . . . . ?
B7 B8 B9 B10 5(3) . . . . ?
B7 B8 B9 B12 42(2) . . . . ?
B7 B8 B12 B9 -137(2) . . . . ?
B7 B8 B12 B10 -99(2) . . . . ?
B7 B8 B12 B11 -38(2) . . . . ?
B7 B11 B12 B8 39(2) . . . . ?
B7 B11 B12 B9 100(2) . . . . ?
B7 B11 B12 B10 138(2) . . . . ?
C8 N1 C6 C5 175(3) . . . . ?
C8 N1 C7 Ir1 -3(4) . . . . ?
C8 N1 C7 N2 -175(2) . . . . ?
B8 B3 B4 C1 -138(2) . . . . ?
B8 B3 B4 B5 -97(2) . . . . ?
B8 B3 B4 B9 -36(2) . . . . ?
B8 B3 B7 C2 134(2) . . . . ?
B8 B3 B7 B11 98(2) . . . . ?
B8 B3 B7 B12 35(2) . . . . ?
B8 B4 B5 C1 -102(2) . . . . ?
B8 B4 B5 B6 -68(3) . . . . ?
B8 B4 B5 B9 36(2) . . . . ?
B8 B4 B5 B10 -4(3) . . . . ?
B8 B4 B9 B5 -137(2) . . . . ?
B8 B4 B9 B10 -98(3) . . . . ?
B8 B4 B9 B12 -35(2) . . . . ?
B8 B7 B11 C2 99(2) . . . . ?
B8 B7 B11 B6 66(3) . . . . ?
B8 B7 B11 B10 1(3) . . . . ?
B8 B7 B11 B12 -37(2) . . . . ?
B8 B7 B12 B9 37(2) . . . . ?
B8 B7 B12 B10 99(2) . . . . ?
B8 B7 B12 B11 136(2) . . . . ?
B8 B9 B10 B5 -104(3) . . . . ?
B8 B9 B10 B6 -66(3) . . . . ?
B8 B9 B10 B11 -4(3) . . . . ?
B8 B9 B10 B12 36(2) . . . . ?
B8 B9 B12 B7 -38(2) . . . . ?
B8 B9 B12 B10 -137(3) . . . . ?
B8 B9 B12 B11 -99(3) . . . . ?
C9 C10 C11 Ir1 -61(2) . . . . ?
C9 C10 C11 C12 -1(4) . . . . ?
C9 C10 C11 C16 -178(3) . . . . ?
B9 B4 B5 C1 -138(2) . . . . ?
B9 B4 B5 B6 -105(2) . . . . ?
B9 B4 B5 B10 -40(2) . . . . ?
B9 B4 B8 B3 138(3) . . . . ?
B9 B4 B8 B7 108(3) . . . . ?
B9 B4 B8 B12 39(2) . . . . ?
B9 B5 B6 C1 -100(2) . . . . ?
B9 B5 B6 C2 -59(3) . . . . ?
B9 B5 B6 B10 38(2) . . . . ?
B9 B5 B6 B11 -1(3) . . . . ?
B9 B5 B10 B6 -140(2) . . . . ?
B9 B5 B10 B11 -101(3) . . . . ?
B9 B5 B10 B12 -36(2) . . . . ?
B9 B8 B12 B7 137(2) . . . . ?
B9 B8 B12 B10 37(2) . . . . ?
B9 B8 B12 B11 99(2) . . . . ?
B9 B10 B11 C2 -60(3) . . . . ?
B9 B10 B11 B6 -101(2) . . . . ?
B9 B10 B11 B7 2(3) . . . . ?
B9 B10 B11 B12 40(2) . . . . ?
B9 B10 B12 B7 -100(2) . . . . ?
B9 B10 B12 B8 -37(2) . . . . ?
B9 B10 B12 B11 -135(2) . . . . ?
C10 C9 C13 Ir1 68(3) . . . . ?
C10 C9 C13 C12 9(4) . . . . ?
C10 C9 C13 C18 -174(3) . . . . ?
C10 C11 C12 Ir1 -55(2) . . . . ?
C10 C11 C12 C13 6(4) . . . . ?
C10 C11 C12 C17 -180(3) . . . . ?
B10 B5 B6 C1 -138(2) . . . . ?
B10 B5 B6 C2 -97(2) . . . . ?
B10 B5 B6 B11 -39(2) . . . . ?
B10 B5 B9 B4 137(2) . . . . ?
B10 B5 B9 B8 97(3) . . . . ?
B10 B5 B9 B12 36(2) . . . . ?
B10 B6 B11 C2 -134(2) . . . . ?
B10 B6 B11 B7 -101(2) . . . . ?
B10 B6 B11 B12 -35(2) . . . . ?
B10 B9 B12 B7 99(2) . . . . ?
B10 B9 B12 B8 137(3) . . . . ?
B10 B9 B12 B11 38(2) . . . . ?
B10 B11 B12 B7 -138(2) . . . . ?
B10 B11 B12 B8 -99(2) . . . . ?
B10 B11 B12 B9 -39(2) . . . . ?
C11 C12 C13 Ir1 -63(2) . . . . ?
C11 C12 C13 C9 -10(4) . . . . ?
C11 C12 C13 C18 173(3) . . . . ?
B11 C2 C3 C4 130(3) . . . . ?
B11 C2 B3 C1 -107(2) . . . . ?
B11 C2 B3 B4 -69(3) . . . . ?
B11 C2 B3 B7 40(2) . . . . ?
B11 C2 B3 B8 -2(3) . . . . ?
B11 C2 B6 C1 140(2) . . . . ?
B11 C2 B6 B5 99(2) . . . . ?
B11 C2 B6 B10 40(2) . . . . ?
B11 C2 B7 B3 -138(2) . . . . ?
B11 C2 B7 B8 -97(2) . . . . ?
B11 C2 B7 B12 -39(2) . . . . ?
B11 B6 B10 B5 135(2) . . . . ?
B11 B6 B10 B9 100(2) . . . . ?
B11 B6 B10 B12 36(2) . . . . ?
B11 B7 B8 B3 -99(2) . . . . ?
B11 B7 B8 B4 -69(3) . . . . ?
B11 B7 B8 B9 -3(3) . . . . ?
B11 B7 B8 B12 39(2) . . . . ?
B11 B7 B12 B8 -136(2) . . . . ?
B11 B7 B12 B9 -98(2) . . . . ?
B11 B7 B12 B10 -36(2) . . . . ?
B11 B10 B12 B7 36(2) . . . . ?
B11 B10 B12 B8 99(2) . . . . ?
B11 B10 B12 B9 135(2) . . . . ?
B12 B7 B8 B3 -138(3) . . . . ?
B12 B7 B8 B4 -108(3) . . . . ?
B12 B7 B8 B9 -43(2) . . . . ?
B12 B7 B11 C2 136(2) . . . . ?
B12 B7 B11 B6 103(2) . . . . ?
B12 B7 B11 B10 37(2) . . . . ?
B12 B8 B9 B4 -140(3) . . . . ?
B12 B8 B9 B5 -101(3) . . . . ?
B12 B8 B9 B10 -38(2) . . . . ?
B12 B9 B10 B5 -140(2) . . . . ?
B12 B9 B10 B6 -103(2) . . . . ?
B12 B9 B10 B11 -40(2) . . . . ?
B12 B10 B11 C2 -100(2) . . . . ?
B12 B10 B11 B6 -141(2) . . . . ?
B12 B10 B11 B7 -38(2) . . . . ?
C13 C9 C10 Ir1 -73(3) . . . . ?
C13 C9 C10 C11 -5(4) . . . . ?
C13 C9 C10 C15 156(4) . . . . ?
C14 C9 C10 Ir1 128(4) . . . . ?
C14 C9 C10 C11 -164(3) . . . . ?
C14 C9 C10 C15 -2(6) . . . . ?
C14 C9 C13 Ir1 -136(4) . . . . ?
C14 C9 C13 C12 165(3) . . . . ?
C14 C9 C13 C18 -18(5) . . . . ?
C15 C10 C11 Ir1 134(3) . . . . ?
C15 C10 C11 C12 -167(3) . . . . ?
C15 C10 C11 C16 17(6) . . . . ?
C16 C11 C12 Ir1 123(3) . . . . ?
C16 C11 C12 C13 -176(3) . . . . ?
C16 C11 C12 C17 -2(5) . . . . ?
C17 C12 C13 Ir1 123(3) . . . . ?
C17 C12 C13 C9 176(3) . . . . ?
C17 C12 C13 C18 -1(5) . . . . ?
Ir1B C9B C10B C11B 66.8(19) . . . . ?
Ir1B C9B C10B C15B -129(3) . . . . ?
Ir1B C9B C13B C12B -67(2) . . . . ?
Ir1B C9B C13B C18B 128(3) . . . . ?
Ir1B C10B C11B C12B 60(2) . . . . ?
Ir1B C10B C11B C16B -121(2) . . . . ?
Ir1B C11B C12B C13B 57(2) . . . . ?
Ir1B C11B C12B C17B -128(3) . . . . ?
Ir1B C12B C13B C9B 62.4(19) . . . . ?
Ir1B C12B C13B C18B -132(3) . . . . ?
C1B C2B C3B C4B 123(3) . . . . ?
C1B C2B B3B B4B 39(2) . . . . ?
C1B C2B B3B B7B 144(2) . . . . ?
C1B C2B B3B B8B 103(2) . . . . ?
C1B C2B B6B B5B -42(3) . . . . ?
C1B C2B B6B B10B -108(3) . . . . ?
C1B C2B B6B B11B -139(2) . . . . ?
C1B C2B B7B B3B -35(2) . . . . ?
C1B C2B B7B B8B 5(3) . . . . ?
C1B C2B B7B B11B 104(2) . . . . ?
C1B C2B B7B B12B 70(3) . . . . ?
C1B C2B B11B B6B 38(2) . . . . ?
C1B C2B B11B B7B -105(2) . . . . ?
C1B C2B B11B B10B 3(3) . . . . ?
C1B C2B B11B B12B -65(3) . . . . ?
C1B B3B B4B B5B 36(2) . . . . ?
C1B B3B B4B B8B 137(3) . . . . ?
C1B B3B B4B B9B 98(3) . . . . ?
C1B B3B B7B C2B 31.4(19) . . . . ?
C1B B3B B7B B8B -102(2) . . . . ?
C1B B3B B7B B11B -4(3) . . . . ?
C1B B3B B7B B12B -63(3) . . . . ?
C1B B3B B8B B4B -40(2) . . . . ?
C1B B3B B8B B7B 100(3) . . . . ?
C1B B3B B8B B9B 1(3) . . . . ?
C1B B3B B8B B12B 62(3) . . . . ?
C1B B4B B5B B6B 34(2) . . . . ?
C1B B4B B5B B9B 134(2) . . . . ?
C1B B4B B5B B10B 96(2) . . . . ?
C1B B4B B8B B3B 38(2) . . . . ?
C1B B4B B8B B7B 2(3) . . . . ?
C1B B4B B8B B9B -98(3) . . . . ?
C1B B4B B8B B12B -62(3) . . . . ?
C1B B4B B9B B5B -40(2) . . . . ?
C1B B4B B9B B8B 100(2) . . . . ?
C1B B4B B9B B10B 1(3) . . . . ?
C1B B4B B9B B12B 62(3) . . . . ?
C1B B5B B6B C2B 39(2) . . . . ?
C1B B5B B6B B10B 134(3) . . . . ?
C1B B5B B6B B11B 100(3) . . . . ?
C1B B5B B9B B4B 39(2) . . . . ?
C1B B5B B9B B8B 3(3) . . . . ?
C1B B5B B9B B10B -96(2) . . . . ?
C1B B5B B9B B12B -62(3) . . . . ?
C1B B5B B10B B6B -38(2) . . . . ?
C1B B5B B10B B9B 98(2) . . . . ?
C1B B5B B10B B11B 0(3) . . . . ?
C1B B5B B10B B12B 62(3) . . . . ?
C1B B6B B10B B5B 45(2) . . . . ?
C1B B6B B10B B9B 7(3) . . . . ?
C1B B6B B10B B11B -94(3) . . . . ?
C1B B6B B10B B12B -57(3) . . . . ?
C1B B6B B11B C2B -36(2) . . . . ?
C1B B6B B11B B7B -3(3) . . . . ?
C1B B6B B11B B10B 106(3) . . . . ?
C1B B6B B11B B12B 67(3) . . . . ?
N2B C5B C6B N1B 4(3) . . . . ?
C2B C1B B3B B4B -137(3) . . . . ?
C2B C1B B3B B7B -32(2) . . . . ?
C2B C1B B3B B8B -97(3) . . . . ?
C2B C1B B4B B3B 38(2) . . . . ?
C2B C1B B4B B5B -100(3) . . . . ?
C2B C1B B4B B8B 1(3) . . . . ?
C2B C1B B4B B9B -61(3) . . . . ?
C2B C1B B5B B4B 101(2) . . . . ?
C2B C1B B5B B6B -38(2) . . . . ?
C2B C1B B5B B9B 61(3) . . . . ?
C2B C1B B5B B10B 2(3) . . . . ?
C2B C1B B6B B5B 137(3) . . . . ?
C2B C1B B6B B10B 92(3) . . . . ?
C2B C1B B6B B11B 34.8(19) . . . . ?
C2B C3B C4B N2B -180(2) . . . . ?
C2B B3B B4B C1B -37(2) . . . . ?
C2B B3B B4B B5B -1(3) . . . . ?
C2B B3B B4B B8B 100(3) . . . . ?
C2B B3B B4B B9B 61(3) . . . . ?
C2B B3B B7B B8B -134(2) . . . . ?
C2B B3B B7B B11B -35.7(19) . . . . ?
C2B B3B B7B B12B -94(2) . . . . ?
C2B B3B B8B B4B -100(2) . . . . ?
C2B B3B B8B B7B 40(2) . . . . ?
C2B B3B B8B B9B -59(3) . . . . ?
C2B B3B B8B B12B 2(3) . . . . ?
C2B B6B B10B B5B 107(3) . . . . ?
C2B B6B B10B B9B 69(3) . . . . ?
C2B B6B B10B B11B -32(2) . . . . ?
C2B B6B B10B B12B 5(3) . . . . ?
C2B B6B B11B B7B 33(2) . . . . ?
C2B B6B B11B B10B 142(3) . . . . ?
C2B B6B B11B B12B 103(3) . . . . ?
C2B B7B B8B B3B -41(2) . . . . ?
C2B B7B B8B B4B -4(3) . . . . ?
C2B B7B B8B B9B 62(3) . . . . ?
C2B B7B B8B B12B 97(2) . . . . ?
C2B B7B B11B B6B -32.5(19) . . . . ?
C2B B7B B11B B10B -100(3) . . . . ?
C2B B7B B11B B12B -139(3) . . . . ?
C2B B7B B12B B8B -102(3) . . . . ?
C2B B7B B12B B9B -65(3) . . . . ?
C2B B7B B12B B10B 0(3) . . . . ?
C2B B7B B12B B11B 35(2) . . . . ?
C2B B11B B12B B7B -38(2) . . . . ?
C2B B11B B12B B8B -1(3) . . . . ?
C2B B11B B12B B9B 62(3) . . . . ?
C2B B11B B12B B10B 102(3) . . . . ?
C3B C2B B3B C1B 109(3) . . . . ?
C3B C2B B3B B4B 148(2) . . . . ?
C3B C2B B3B B7B -108(3) . . . . ?
C3B C2B B3B B8B -148(2) . . . . ?
C3B C2B B6B C1B -109(3) . . . . ?
C3B C2B B6B B5B -151(3) . . . . ?
C3B C2B B6B B10B 143(2) . . . . ?
C3B C2B B6B B11B 112(3) . . . . ?
C3B C2B B7B B3B 111(3) . . . . ?
C3B C2B B7B B8B 152(2) . . . . ?
C3B C2B B7B B11B -110(3) . . . . ?
C3B C2B B7B B12B -143(2) . . . . ?
C3B C2B B11B B6B -108(3) . . . . ?
C3B C2B B11B B7B 109(3) . . . . ?
C3B C2B B11B B10B -143(2) . . . . ?
C3B C2B B11B B12B 149(2) . . . . ?
B3B C1B C2B C3B -112(3) . . . . ?
B3B C1B C2B B6B 142(2) . . . . ?
B3B C1B C2B B7B 34(2) . . . . ?
B3B C1B C2B B11B 102(2) . . . . ?
B3B C1B B4B B5B -139(3) . . . . ?
B3B C1B B4B B8B -37(2) . . . . ?
B3B C1B B4B B9B -99(3) . . . . ?
B3B C1B B5B B4B 37(2) . . . . ?
B3B C1B B5B B6B -102(3) . . . . ?
B3B C1B B5B B9B -2(3) . . . . ?
B3B C1B B5B B10B -62(3) . . . . ?
B3B C1B B6B C2B -35(2) . . . . ?
B3B C1B B6B B5B 102(3) . . . . ?
B3B C1B B6B B10B 57(3) . . . . ?
B3B C1B B6B B11B 0(3) . . . . ?
B3B C2B C3B C4B 49(3) . . . . ?
B3B C2B B6B C1B 37(2) . . . . ?
B3B C2B B6B B5B -5(4) . . . . ?
B3B C2B B6B B10B -72(3) . . . . ?
B3B C2B B6B B11B -102(3) . . . . ?
B3B C2B B7B B8B 40(2) . . . . ?
B3B C2B B7B B11B 139(2) . . . . ?
B3B C2B B7B B12B 105(2) . . . . ?
B3B C2B B11B B6B 106(2) . . . . ?
B3B C2B B11B B7B -37(2) . . . . ?
B3B C2B B11B B10B 71(3) . . . . ?
B3B C2B B11B B12B 3(3) . . . . ?
B3B B4B B5B C1B -36(2) . . . . ?
B3B B4B B5B B6B -2(3) . . . . ?
B3B B4B B5B B9B 98(3) . . . . ?
B3B B4B B5B B10B 60(3) . . . . ?
B3B B4B B8B B7B -36(2) . . . . ?
B3B B4B B8B B9B -135(3) . . . . ?
B3B B4B B8B B12B -100(3) . . . . ?
B3B B4B B9B B5B -101(3) . . . . ?
B3B B4B B9B B8B 38(2) . . . . ?
B3B B4B B9B B10B -60(3) . . . . ?
B3B B4B B9B B12B 0(3) . . . . ?
B3B B7B B8B B4B 36(2) . . . . ?
B3B B7B B8B B9B 102(3) . . . . ?
B3B B7B B8B B12B 137(3) . . . . ?
B3B B7B B11B C2B 37(2) . . . . ?
B3B B7B B11B B6B 4(3) . . . . ?
B3B B7B B11B B10B -63(3) . . . . ?
B3B B7B B11B B12B -102(3) . . . . ?
B3B B7B B12B B8B -38(2) . . . . ?
B3B B7B B12B B9B -2(3) . . . . ?
B3B B7B B12B B10B 63(3) . . . . ?
B3B B7B B12B B11B 98(3) . . . . ?
B3B B8B B9B B4B -40(2) . . . . ?
B3B B8B B9B B5B -3(3) . . . . ?
B3B B8B B9B B10B 61(3) . . . . ?
B3B B8B B9B B12B 98(3) . . . . ?
B3B B8B B12B B7B 38(2) . . . . ?
B3B B8B B12B B9B -102(3) . . . . ?
B3B B8B B12B B10B -62(3) . . . . ?
B3B B8B B12B B11B -1(3) . . . . ?
C4B N2B C5B C6B 178(2) . . . . ?
C4B N2B C7B Ir1B 14(4) . . . . ?
C4B N2B C7B N1B 179(2) . . . . ?
B4B C1B C2B C3B -150(2) . . . . ?
B4B C1B C2B B3B -38(2) . . . . ?
B4B C1B C2B B6B 104(3) . . . . ?
B4B C1B C2B B7B -4(3) . . . . ?
B4B C1B C2B B11B 63(3) . . . . ?
B4B C1B B3B C2B 137(3) . . . . ?
B4B C1B B3B B7B 104(2) . . . . ?
B4B C1B B3B B8B 40(2) . . . . ?
B4B C1B B5B B6B -139(3) . . . . ?
B4B C1B B5B B9B -40(2) . . . . ?
B4B C1B B5B B10B -99(3) . . . . ?
B4B C1B B6B C2B -98(2) . . . . ?
B4B C1B B6B B5B 38(2) . . . . ?
B4B C1B B6B B10B -6(3) . . . . ?
B4B C1B B6B B11B -64(3) . . . . ?
B4B B3B B7B C2B 97(3) . . . . ?
B4B B3B B7B B8B -37(2) . . . . ?
B4B B3B B7B B11B 61(3) . . . . ?
B4B B3B B7B B12B 3(3) . . . . ?
B4B B3B B8B B7B 140(3) . . . . ?
B4B B3B B8B B9B 41(2) . . . . ?
B4B B3B B8B B12B 102(3) . . . . ?
B4B B5B B6B C1B -35(2) . . . . ?
B4B B5B B6B C2B 4(3) . . . . ?
B4B B5B B6B B10B 99(3) . . . . ?
B4B B5B B6B B11B 65(3) . . . . ?
B4B B5B B9B B8B -36(2) . . . . ?
B4B B5B B9B B10B -135(2) . . . . ?
B4B B5B B9B B12B -101(3) . . . . ?
B4B B5B B10B B6B -98(2) . . . . ?
B4B B5B B10B B9B 39(2) . . . . ?
B4B B5B B10B B11B -60(3) . . . . ?
B4B B5B B10B B12B 2(3) . . . . ?
B4B B8B B9B B5B 37(2) . . . . ?
B4B B8B B9B B10B 102(3) . . . . ?
B4B B8B B9B B12B 139(3) . . . . ?
B4B B8B B12B B7B 102(3) . . . . ?
B4B B8B B12B B9B -38(2) . . . . ?
B4B B8B B12B B10B 2(3) . . . . ?
B4B B8B B12B B11B 63(3) . . . . ?
B4B B9B B10B B5B -41(2) . . . . ?
B4B B9B B10B B6B -4(3) . . . . ?
B4B B9B B10B B11B 61(3) . . . . ?
B4B B9B B10B B12B 100(3) . . . . ?
B4B B9B B12B B7B 1(3) . . . . ?
B4B B9B B12B B8B 36(2) . . . . ?
B4B B9B B12B B10B -101(3) . . . . ?
B4B B9B B12B B11B -62(3) . . . . ?
C5B N2B C4B C3B -78(3) . . . . ?
C5B N2B C7B Ir1B -167(2) . . . . ?
C5B N2B C7B N1B -1(3) . . . . ?
B5B C1B C2B C3B 144(2) . . . . ?
B5B C1B C2B B3B -104(2) . . . . ?
B5B C1B C2B B6B 37(2) . . . . ?
B5B C1B C2B B7B -70(3) . . . . ?
B5B C1B C2B B11B -3(3) . . . . ?
B5B C1B B3B C2B 98(3) . . . . ?
B5B C1B B3B B4B -39(2) . . . . ?
B5B C1B B3B B7B 65(3) . . . . ?
B5B C1B B3B B8B 1(3) . . . . ?
B5B C1B B4B B3B 139(3) . . . . ?
B5B C1B B4B B8B 101(3) . . . . ?
B5B C1B B4B B9B 39(2) . . . . ?
B5B C1B B6B C2B -137(3) . . . . ?
B5B C1B B6B B10B -44(2) . . . . ?
B5B C1B B6B B11B -102(3) . . . . ?
B5B B4B B8B B3B 100(3) . . . . ?
B5B B4B B8B B7B 64(3) . . . . ?
B5B B4B B8B B9B -36(2) . . . . ?
B5B B4B B8B B12B 0(3) . . . . ?
B5B B4B B9B B8B 139(2) . . . . ?
B5B B4B B9B B10B 41(2) . . . . ?
B5B B4B B9B B12B 101(3) . . . . ?
B5B B6B B10B B9B -39(2) . . . . ?
B5B B6B B10B B11B -139(3) . . . . ?
B5B B6B B10B B12B -103(3) . . . . ?
B5B B6B B11B C2B -104(3) . . . . ?
B5B B6B B11B B7B -71(3) . . . . ?
B5B B6B B11B B10B 38(2) . . . . ?
B5B B6B B11B B12B -1(3) . . . . ?
B5B B9B B10B B6B 36(2) . . . . ?
B5B B9B B10B B11B 102(3) . . . . ?
B5B B9B B10B B12B 141(3) . . . . ?
B5B B9B B12B B7B 66(3) . . . . ?
B5B B9B B12B B8B 101(3) . . . . ?
B5B B9B B12B B10B -36(2) . . . . ?
B5B B9B B12B B11B 3(3) . . . . ?
B5B B10B B11B C2B -1(3) . . . . ?
B5B B10B B11B B6B -35(2) . . . . ?
B5B B10B B11B B7B 64(3) . . . . ?
B5B B10B B11B B12B 104(3) . . . . ?
B5B B10B B12B B7B -63(3) . . . . ?
B5B B10B B12B B8B -2(3) . . . . ?
B5B B10B B12B B9B 37(2) . . . . ?
B5B B10B B12B B11B -99(3) . . . . ?
C6B N1B C7B Ir1B 170.2(19) . . . . ?
C6B N1B C7B N2B 4(3) . . . . ?
B6B C1B C2B C3B 106(3) . . . . ?
B6B C1B C2B B3B -142(2) . . . . ?
B6B C1B C2B B7B -108(3) . . . . ?
B6B C1B C2B B11B -40(2) . . . . ?
B6B C1B B3B C2B 35(2) . . . . ?
B6B C1B B3B B4B -101(3) . . . . ?
B6B C1B B3B B7B 3(3) . . . . ?
B6B C1B B3B B8B -62(3) . . . . ?
B6B C1B B4B B3B 102(3) . . . . ?
B6B C1B B4B B5B -36(2) . . . . ?
B6B C1B B4B B8B 65(3) . . . . ?
B6B C1B B4B B9B 3(3) . . . . ?
B6B C1B B5B B4B 139(3) . . . . ?
B6B C1B B5B B9B 99(3) . . . . ?
B6B C1B B5B B10B 40(2) . . . . ?
B6B C2B C3B C4B -169(2) . . . . ?
B6B C2B B3B C1B -35(2) . . . . ?
B6B C2B B3B B4B 3(3) . . . . ?
B6B C2B B3B B7B 108(3) . . . . ?
B6B C2B B3B B8B 67(3) . . . . ?
B6B C2B B7B B3B -102(3) . . . . ?
B6B C2B B7B B8B -61(3) . . . . ?
B6B C2B B7B B11B 37(2) . . . . ?
B6B C2B B7B B12B 3(3) . . . . ?
B6B C2B B11B B7B -143(2) . . . . ?
B6B C2B B11B B10B -35(2) . . . . ?
B6B C2B B11B B12B -103(3) . . . . ?
B6B B5B B9B B4B 97(2) . . . . ?
B6B B5B B9B B8B 62(3) . . . . ?
B6B B5B B9B B10B -38(2) . . . . ?
B6B B5B B9B B12B -4(3) . . . . ?
B6B B5B B10B B9B 137(3) . . . . ?
B6B B5B B10B B11B 38(2) . . . . ?
B6B B5B B10B B12B 100(3) . . . . ?
B6B B10B B11B C2B 34(2) . . . . ?
B6B B10B B11B B7B 99(3) . . . . ?
B6B B10B B11B B12B 139(3) . . . . ?
B6B B10B B12B B7B -3(3) . . . . ?
B6B B10B B12B B8B 58(3) . . . . ?
B6B B10B B12B B9B 97(3) . . . . ?
B6B B10B B12B B11B -38(2) . . . . ?
B6B B11B B12B B7B -101(3) . . . . ?
B6B B11B B12B B8B -65(3) . . . . ?
B6B B11B B12B B9B -1(3) . . . . ?
B6B B11B B12B B10B 39(3) . . . . ?
C7B N1B C6B C5B -5(3) . . . . ?
C7B N2B C4B C3B 101(3) . . . . ?
C7B N2B C5B C6B -2(3) . . . . ?
B7B C2B C3B C4B -22(3) . . . . ?
B7B C2B B3B C1B -144(2) . . . . ?
B7B C2B B3B B4B -105(3) . . . . ?
B7B C2B B3B B8B -41(2) . . . . ?
B7B C2B B6B C1B 103(3) . . . . ?
B7B C2B B6B B5B 61(3) . . . . ?
B7B C2B B6B B10B -5(3) . . . . ?
B7B C2B B6B B11B -36(2) . . . . ?
B7B C2B B11B B6B 143(2) . . . . ?
B7B C2B B11B B10B 108(3) . . . . ?
B7B C2B B11B B12B 40(2) . . . . ?
B7B B3B B4B C1B -100(3) . . . . ?
B7B B3B B4B B5B -63(3) . . . . ?
B7B B3B B4B B8B 37(2) . . . . ?
B7B B3B B4B B9B -2(3) . . . . ?
B7B B3B B8B B4B -140(3) . . . . ?
B7B B3B B8B B9B -99(3) . . . . ?
B7B B3B B8B B12B -38(2) . . . . ?
B7B B8B B9B B4B -103(3) . . . . ?
B7B B8B B9B B5B -65(3) . . . . ?
B7B B8B B9B B10B -1(4) . . . . ?
B7B B8B B9B B12B 36(3) . . . . ?
B7B B8B B12B B9B -140(3) . . . . ?
B7B B8B B12B B10B -100(3) . . . . ?
B7B B8B B12B B11B -38(2) . . . . ?
B7B B11B B12B B8B 37(2) . . . . ?
B7B B11B B12B B9B 100(3) . . . . ?
B7B B11B B12B B10B 140(3) . . . . ?
C8B N1B C6B C5B -179(2) . . . . ?
C8B N1B C7B Ir1B -16(4) . . . . ?
C8B N1B C7B N2B 178(2) . . . . ?
B8B B3B B4B C1B -137(3) . . . . ?
B8B B3B B4B B5B -100(3) . . . . ?
B8B B3B B4B B9B -39(2) . . . . ?
B8B B3B B7B C2B 134(2) . . . . ?
B8B B3B B7B B11B 98(2) . . . . ?
B8B B3B B7B B12B 40(2) . . . . ?
B8B B4B B5B C1B -98(2) . . . . ?
B8B B4B B5B B6B -63(3) . . . . ?
B8B B4B B5B B9B 36(2) . . . . ?
B8B B4B B5B B10B -1(3) . . . . ?
B8B B4B B9B B5B -139(2) . . . . ?
B8B B4B B9B B10B -98(3) . . . . ?
B8B B4B B9B B12B -38(2) . . . . ?
B8B B7B B11B C2B 99(3) . . . . ?
B8B B7B B11B B6B 67(3) . . . . ?
B8B B7B B11B B10B -1(4) . . . . ?
B8B B7B B11B B12B -39(3) . . . . ?
B8B B7B B12B B9B 36(2) . . . . ?
B8B B7B B12B B10B 101(3) . . . . ?
B8B B7B B12B B11B 136(3) . . . . ?
B8B B9B B10B B5B -102(3) . . . . ?
B8B B9B B10B B6B -65(3) . . . . ?
B8B B9B B10B B11B 1(4) . . . . ?
B8B B9B B10B B12B 39(3) . . . . ?
B8B B9B B12B B7B -35(2) . . . . ?
B8B B9B B12B B10B -137(3) . . . . ?
B8B B9B B12B B11B -98(3) . . . . ?
C9B C10B C11B Ir1B -63.2(18) . . . . ?
C9B C10B C11B C12B -4(3) . . . . ?
C9B C10B C11B C16B 176(2) . . . . ?
B9B B4B B5B C1B -134(2) . . . . ?
B9B B4B B5B B6B -100(3) . . . . ?
B9B B4B B5B B10B -38(2) . . . . ?
B9B B4B B8B B3B 135(3) . . . . ?
B9B B4B B8B B7B 100(3) . . . . ?
B9B B4B B8B B12B 36(2) . . . . ?
B9B B5B B6B C1B -97(3) . . . . ?
B9B B5B B6B C2B -57(3) . . . . ?
B9B B5B B6B B10B 37(2) . . . . ?
B9B B5B B6B B11B 3(3) . . . . ?
B9B B5B B10B B6B -137(3) . . . . ?
B9B B5B B10B B11B -99(3) . . . . ?
B9B B5B B10B B12B -36(2) . . . . ?
B9B B8B B12B B7B 140(3) . . . . ?
B9B B8B B12B B10B 40(2) . . . . ?
B9B B8B B12B B11B 101(3) . . . . ?
B9B B10B B11B C2B -66(3) . . . . ?
B9B B10B B11B B6B -99(3) . . . . ?
B9B B10B B11B B7B 0(4) . . . . ?
B9B B10B B11B B12B 40(3) . . . . ?
B9B B10B B12B B7B -100(3) . . . . ?
B9B B10B B12B B8B -39(2) . . . . ?
B9B B10B B12B B11B -135(3) . . . . ?
C10B C9B C13B Ir1B 61(2) . . . . ?
C10B C9B C13B C12B -6(3) . . . . ?
C10B C9B C13B C18B -171(3) . . . . ?
C10B C11B C12B Ir1B -56.8(19) . . . . ?
C10B C11B C12B C13B 0(4) . . . . ?
C10B C11B C12B C17B 175(3) . . . . ?
B10B B5B B6B C1B -134(3) . . . . ?
B10B B5B B6B C2B -94(3) . . . . ?
B10B B5B B6B B11B -34(2) . . . . ?
B10B B5B B9B B4B 135(2) . . . . ?
B10B B5B B9B B8B 100(3) . . . . ?
B10B B5B B9B B12B 34(2) . . . . ?
B10B B6B B11B C2B -142(3) . . . . ?
B10B B6B B11B B7B -109(3) . . . . ?
B10B B6B B11B B12B -39(3) . . . . ?
B10B B9B B12B B7B 102(3) . . . . ?
B10B B9B B12B B8B 137(3) . . . . ?
B10B B9B B12B B11B 39(2) . . . . ?
B10B B11B B12B B7B -140(3) . . . . ?
B10B B11B B12B B8B -104(3) . . . . ?
B10B B11B B12B B9B -40(3) . . . . ?
C11B C12B C13B Ir1B -59(2) . . . . ?
C11B C12B C13B C9B 4(4) . . . . ?
C11B C12B C13B C18B 169(3) . . . . ?
B11B C2B C3B C4B -94(3) . . . . ?
B11B C2B B3B C1B -106(2) . . . . ?
B11B C2B B3B B4B -67(3) . . . . ?
B11B C2B B3B B7B 38(2) . . . . ?
B11B C2B B3B B8B -3(3) . . . . ?
B11B C2B B6B C1B 139(2) . . . . ?
B11B C2B B6B B5B 97(3) . . . . ?
B11B C2B B6B B10B 31(2) . . . . ?
B11B C2B B7B B3B -139(2) . . . . ?
B11B C2B B7B B8B -99(2) . . . . ?
B11B C2B B7B B12B -34(2) . . . . ?
B11B B6B B10B B5B 139(3) . . . . ?
B11B B6B B10B B9B 100(3) . . . . ?
B11B B6B B10B B12B 36(2) . . . . ?
B11B B7B B8B B3B -101(3) . . . . ?
B11B B7B B8B B4B -65(3) . . . . ?
B11B B7B B8B B9B 1(3) . . . . ?
B11B B7B B8B B12B 36(2) . . . . ?
B11B B7B B12B B8B -136(3) . . . . ?
B11B B7B B12B B9B -100(3) . . . . ?
B11B B7B B12B B10B -35(2) . . . . ?
B11B B10B B12B B7B 36(2) . . . . ?
B11B B10B B12B B8B 96(3) . . . . ?
B11B B10B B12B B9B 135(3) . . . . ?
B12B B7B B8B B3B -137(3) . . . . ?
B12B B7B B8B B4B -101(3) . . . . ?
B12B B7B B8B B9B -35(3) . . . . ?
B12B B7B B11B C2B 139(3) . . . . ?
B12B B7B B11B B6B 106(3) . . . . ?
B12B B7B B11B B10B 39(3) . . . . ?
B12B B8B B9B B4B -139(3) . . . . ?
B12B B8B B9B B5B -101(3) . . . . ?
B12B B8B B9B B10B -37(2) . . . . ?
B12B B9B B10B B5B -141(3) . . . . ?
B12B B9B B10B B6B -104(3) . . . . ?
B12B B9B B10B B11B -38(3) . . . . ?
B12B B10B B11B C2B -105(3) . . . . ?
B12B B10B B11B B6B -139(3) . . . . ?
B12B B10B B11B B7B -40(3) . . . . ?
C13B C9B C10B Ir1B -61(2) . . . . ?
C13B C9B C10B C11B 6(3) . . . . ?
C13B C9B C10B C15B 170(3) . . . . ?
C14B C9B C10B Ir1B 123(3) . . . . ?
C14B C9B C10B C11B -171(3) . . . . ?
C14B C9B C10B C15B -6(4) . . . . ?
C14B C9B C13B Ir1B -123(3) . . . . ?
C14B C9B C13B C12B 170(3) . . . . ?
C14B C9B C13B C18B 5(5) . . . . ?
C15B C10B C11B Ir1B 132(3) . . . . ?
C15B C10B C11B C12B -168(3) . . . . ?
C15B C10B C11B C16B 11(4) . . . . ?
C16B C11B C12B Ir1B 124(3) . . . . ?
C16B C11B C12B C13B -179(3) . . . . ?
C16B C11B C12B C17B -4(5) . . . . ?
C17B C12B C13B Ir1B 126(3) . . . . ?
C17B C12B C13B C9B -172(3) . . . . ?
C17B C12B C13B C18B -6(5) . . . . ?
Ir1C C9C C10C C11C 67(2) . . . . ?
Ir1C C9C C10C C15C -128(4) . . . . ?
Ir1C C9C C13C C12C -65(2) . . . . ?
Ir1C C9C C13C C18C 124(3) . . . . ?
Ir1C C10C C11C C12C 61(2) . . . . ?
Ir1C C10C C11C C16C -120(3) . . . . ?
Ir1C C11C C12C C13C 58(2) . . . . ?
Ir1C C11C C12C C17C -121(3) . . . . ?
Ir1C C12C C13C C9C 60(2) . . . . ?
Ir1C C12C C13C C18C -129(3) . . . . ?
Cl1C Ir1C C7C N1C 52(3) . . . . ?
Cl1C Ir1C C7C N2C -136(3) . . . . ?
C1C C2C C3C C4C -174(3) . . . . ?
C1C C2C B3C B4C 36(3) . . . . ?
C1C C2C B3C B7C 139(3) . . . . ?
C1C C2C B3C B8C 99(3) . . . . ?
C1C C2C B6C B5C -35(3) . . . . ?
C1C C2C B6C B10C -98(3) . . . . ?
C1C C2C B6C B11C -143(3) . . . . ?
C1C C2C B7C B3C -38(3) . . . . ?
C1C C2C B7C B8C 4(4) . . . . ?
C1C C2C B7C B11C 107(3) . . . . ?
C1C C2C B7C B12C 64(3) . . . . ?
C1C C2C B11C B6C 36(3) . . . . ?
C1C C2C B11C B7C -98(3) . . . . ?
C1C C2C B11C B10C -1(3) . . . . ?
C1C C2C B11C B12C -58(3) . . . . ?
C1C B3C B4C B5C 41(3) . . . . ?
C1C B3C B4C B8C 141(3) . . . . ?
C1C B3C B4C B9C 106(4) . . . . ?
C1C B3C B7C C2C 37(2) . . . . ?
C1C B3C B7C B8C -98(3) . . . . ?
C1C B3C B7C B11C 5(4) . . . . ?
C1C B3C B7C B12C -63(4) . . . . ?
C1C B3C B8C B4C -33(3) . . . . ?
C1C B3C B8C B7C 105(3) . . . . ?
C1C B3C B8C B9C 3(4) . . . . ?
C1C B3C B8C B12C 68(4) . . . . ?
C1C B4C B5C B6C 39(3) . . . . ?
C1C B4C B5C B9C 139(3) . . . . ?
C1C B4C B5C B10C 103(3) . . . . ?
C1C B4C B8C B3C 34(3) . . . . ?
C1C B4C B8C B7C -1(4) . . . . ?
C1C B4C B8C B9C -105(4) . . . . ?
C1C B4C B8C B12C -66(4) . . . . ?
C1C B4C B9C B5C -40(3) . . . . ?
C1C B4C B9C B8C 98(3) . . . . ?
C1C B4C B9C B10C -4(5) . . . . ?
C1C B4C B9C B12C 62(4) . . . . ?
C1C B5C B6C C2C 33(3) . . . . ?
C1C B5C B6C B10C 136(3) . . . . ?
C1C B5C B6C B11C 103(3) . . . . ?
C1C B5C B9C B4C 34(3) . . . . ?
C1C B5C B9C B8C -5(4) . . . . ?
C1C B5C B9C B10C -104(3) . . . . ?
C1C B5C B9C B12C -65(4) . . . . ?
C1C B5C B10C B6C -39(3) . . . . ?
C1C B5C B10C B9C 94(4) . . . . ?
C1C B5C B10C B11C -10(4) . . . . ?
C1C B5C B10C B12C 54(4) . . . . ?
C1C B6C B10C B5C 41(3) . . . . ?
C1C B6C B10C B9C -4(4) . . . . ?
C1C B6C B10C B11C -106(3) . . . . ?
C1C B6C B10C B12C -68(3) . . . . ?
C1C B6C B11C C2C -34(2) . . . . ?
C1C B6C B11C B7C 6(3) . . . . ?
C1C B6C B11C B10C 101(3) . . . . ?
C1C B6C B11C B12C 65(3) . . . . ?
Cl2C Ir1C C7C N1C 139(3) . . . . ?
Cl2C Ir1C C7C N2C -49(3) . . . . ?
N2C C5C C6C N1C -4(5) . . . . ?
C2C C1C B3C B4C -137(3) . . . . ?
C2C C1C B3C B7C -39(3) . . . . ?
C2C C1C B3C B8C -103(3) . . . . ?
C2C C1C B4C B3C 39(3) . . . . ?
C2C C1C B4C B5C -98(3) . . . . ?
C2C C1C B4C B8C 4(4) . . . . ?
C2C C1C B4C B9C -59(4) . . . . ?
C2C C1C B5C B4C 104(3) . . . . ?
C2C C1C B5C B6C -31(3) . . . . ?
C2C C1C B5C B9C 69(3) . . . . ?
C2C C1C B5C B10C 10(4) . . . . ?
C2C C1C B6C B5C 144(3) . . . . ?
C2C C1C B6C B10C 106(3) . . . . ?
C2C C1C B6C B11C 35(2) . . . . ?
C2C C3C C4C N2C -180(2) . . . . ?
C2C B3C B4C C1C -37(3) . . . . ?
C2C B3C B4C B5C 4(4) . . . . ?
C2C B3C B4C B8C 104(3) . . . . ?
C2C B3C B4C B9C 68(4) . . . . ?
C2C B3C B7C B8C -135(3) . . . . ?
C2C B3C B7C B11C -32(3) . . . . ?
C2C B3C B7C B12C -100(3) . . . . ?
C2C B3C B8C B4C -96(3) . . . . ?
C2C B3C B8C B7C 42(3) . . . . ?
C2C B3C B8C B9C -60(4) . . . . ?
C2C B3C B8C B12C 6(4) . . . . ?
C2C B6C B10C B5C 104(4) . . . . ?
C2C B6C B10C B9C 59(4) . . . . ?
C2C B6C B10C B11C -43(3) . . . . ?
C2C B6C B10C B12C -5(4) . . . . ?
C2C B6C B11C B7C 40(2) . . . . ?
C2C B6C B11C B10C 135(3) . . . . ?
C2C B6C B11C B12C 99(3) . . . . ?
C2C B7C B8C B3C -39(3) . . . . ?
C2C B7C B8C B4C -2(4) . . . . ?
C2C B7C B8C B9C 60(4) . . . . ?
C2C B7C B8C B12C 100(3) . . . . ?
C2C B7C B11C B6C -38(2) . . . . ?
C2C B7C B11C B10C -96(2) . . . . ?
C2C B7C B11C B12C -133(3) . . . . ?
C2C B7C B12C B8C -99(3) . . . . ?
C2C B7C B12C B9C -60(3) . . . . ?
C2C B7C B12C B10C -1(3) . . . . ?
C2C B7C B12C B11C 42(2) . . . . ?
C2C B11C B12C B7C -41(3) . . . . ?
C2C B11C B12C B8C -5(4) . . . . ?
C2C B11C B12C B9C 61(4) . . . . ?
C2C B11C B12C B10C 94(3) . . . . ?
C3C C2C B3C C1C 108(3) . . . . ?
C3C C2C B3C B4C 144(3) . . . . ?
C3C C2C B3C B7C -113(3) . . . . ?
C3C C2C B3C B8C -153(3) . . . . ?
C3C C2C B6C C1C -109(3) . . . . ?
C3C C2C B6C B5C -144(3) . . . . ?
C3C C2C B6C B10C 153(3) . . . . ?
C3C C2C B6C B11C 108(3) . . . . ?
C3C C2C B7C B3C 110(3) . . . . ?
C3C C2C B7C B8C 151(3) . . . . ?
C3C C2C B7C B11C -105(3) . . . . ?
C3C C2C B7C B12C -149(3) . . . . ?
C3C C2C B11C B6C -111(3) . . . . ?
C3C C2C B11C B7C 115(3) . . . . ?
C3C C2C B11C B10C -148(3) . . . . ?
C3C C2C B11C B12C 154(3) . . . . ?
B3C C1C C2C C3C -113(3) . . . . ?
B3C C1C C2C B6C 135(3) . . . . ?
B3C C1C C2C B7C 36(3) . . . . ?
B3C C1C C2C B11C 100(3) . . . . ?
B3C C1C B4C B5C -136(3) . . . . ?
B3C C1C B4C B8C -34(3) . . . . ?
B3C C1C B4C B9C -97(4) . . . . ?
B3C C1C B5C B4C 42(3) . . . . ?
B3C C1C B5C B6C -93(3) . . . . ?
B3C C1C B5C B9C 7(4) . . . . ?
B3C C1C B5C B10C -52(4) . . . . ?
B3C C1C B6C C2C -38(2) . . . . ?
B3C C1C B6C B5C 106(3) . . . . ?
B3C C1C B6C B10C 68(3) . . . . ?
B3C C1C B6C B11C -3(3) . . . . ?
B3C C2C C3C C4C 113(3) . . . . ?
B3C C2C B6C C1C 42(3) . . . . ?
B3C C2C B6C B5C 7(4) . . . . ?
B3C C2C B6C B10C -56(4) . . . . ?
B3C C2C B6C B11C -101(3) . . . . ?
B3C C2C B7C B8C 42(3) . . . . ?
B3C C2C B7C B11C 145(3) . . . . ?
B3C C2C B7C B12C 102(3) . . . . ?
B3C C2C B11C B6C 103(3) . . . . ?
B3C C2C B11C B7C -31(3) . . . . ?
B3C C2C B11C B10C 66(3) . . . . ?
B3C C2C B11C B12C 8(4) . . . . ?
B3C B4C B5C C1C -39(3) . . . . ?
B3C B4C B5C B6C 0(4) . . . . ?
B3C B4C B5C B9C 100(3) . . . . ?
B3C B4C B5C B10C 65(4) . . . . ?
B3C B4C B8C B7C -35(3) . . . . ?
B3C B4C B8C B9C -139(3) . . . . ?
B3C B4C B8C B12C -100(3) . . . . ?
B3C B4C B9C B5C -102(3) . . . . ?
B3C B4C B9C B8C 36(3) . . . . ?
B3C B4C B9C B10C -66(4) . . . . ?
B3C B4C B9C B12C 0(4) . . . . ?
B3C B7C B8C B4C 37(3) . . . . ?
B3C B7C B8C B9C 99(4) . . . . ?
B3C B7C B8C B12C 139(4) . . . . ?
B3C B7C B11C C2C 31(3) . . . . ?
B3C B7C B11C B6C -7(4) . . . . ?
B3C B7C B11C B10C -64(3) . . . . ?
B3C B7C B11C B12C -102(3) . . . . ?
B3C B7C B12C B8C -38(3) . . . . ?
B3C B7C B12C B9C 2(4) . . . . ?
B3C B7C B12C B10C 61(4) . . . . ?
B3C B7C B12C B11C 103(3) . . . . ?
B3C B8C B9C B4C -37(3) . . . . ?
B3C B8C B9C B5C 2(4) . . . . ?
B3C B8C B9C B10C 63(4) . . . . ?
B3C B8C B9C B12C 100(3) . . . . ?
B3C B8C B12C B7C 35(3) . . . . ?
B3C B8C B12C B9C -102(4) . . . . ?
B3C B8C B12C B10C -68(4) . . . . ?
B3C B8C B12C B11C 0(4) . . . . ?
C4C N2C C5C C6C -173(3) . . . . ?
C4C N2C C7C Ir1C 2(4) . . . . ?
C4C N2C C7C N1C 176(2) . . . . ?
B4C C1C C2C C3C -154(3) . . . . ?
B4C C1C C2C B3C -41(3) . . . . ?
B4C C1C C2C B6C 94(3) . . . . ?
B4C C1C C2C B7C -5(4) . . . . ?
B4C C1C C2C B11C 59(4) . . . . ?
B4C C1C B3C C2C 137(3) . . . . ?
B4C C1C B3C B7C 98(3) . . . . ?
B4C C1C B3C B8C 34(3) . . . . ?
B4C C1C B5C B6C -135(3) . . . . ?
B4C C1C B5C B9C -35(3) . . . . ?
B4C C1C B5C B10C -94(4) . . . . ?
B4C C1C B6C C2C -105(3) . . . . ?
B4C C1C B6C B5C 39(3) . . . . ?
B4C C1C B6C B10C 1(4) . . . . ?
B4C C1C B6C B11C -70(3) . . . . ?
B4C B3C B7C C2C 98(3) . . . . ?
B4C B3C B7C B8C -37(3) . . . . ?
B4C B3C B7C B11C 66(4) . . . . ?
B4C B3C B7C B12C -2(4) . . . . ?
B4C B3C B8C B7C 138(4) . . . . ?
B4C B3C B8C B9C 36(3) . . . . ?
B4C B3C B8C B12C 102(4) . . . . ?
B4C B5C B6C C1C -37(3) . . . . ?
B4C B5C B6C C2C -4(4) . . . . ?
B4C B5C B6C B10C 99(4) . . . . ?
B4C B5C B6C B11C 66(4) . . . . ?
B4C B5C B9C B8C -39(3) . . . . ?
B4C B5C B9C B10C -138(4) . . . . ?
B4C B5C B9C B12C -100(4) . . . . ?
B4C B5C B10C B6C -98(3) . . . . ?
B4C B5C B10C B9C 36(3) . . . . ?
B4C B5C B10C B11C -69(3) . . . . ?
B4C B5C B10C B12C -4(4) . . . . ?
B4C B8C B9C B5C 39(3) . . . . ?
B4C B8C B9C B10C 100(4) . . . . ?
B4C B8C B9C B12C 137(3) . . . . ?
B4C B8C B12C B7C 99(3) . . . . ?
B4C B8C B12C B9C -37(3) . . . . ?
B4C B8C B12C B10C -3(4) . . . . ?
B4C B8C B12C B11C 64(4) . . . . ?
B4C B9C B10C B5C -38(3) . . . . ?
B4C B9C B10C B6C 4(4) . . . . ?
B4C B9C B10C B11C 66(4) . . . . ?
B4C B9C B10C B12C 101(3) . . . . ?
B4C B9C B12C B7C -1(4) . . . . ?
B4C B9C B12C B8C 39(3) . . . . ?
B4C B9C B12C B10C -100(4) . . . . ?
B4C B9C B12C B11C -64(4) . . . . ?
C5C N2C C4C C3C -66(4) . . . . ?
C5C N2C C7C Ir1C -175(3) . . . . ?
C5C N2C C7C N1C -1(3) . . . . ?
B5C C1C C2C C3C 142(3) . . . . ?
B5C C1C C2C B3C -105(3) . . . . ?
B5C C1C C2C B6C 30(3) . . . . ?
B5C C1C C2C B7C -69(3) . . . . ?
B5C C1C C2C B11C -5(4) . . . . ?
B5C C1C B3C C2C 97(3) . . . . ?
B5C C1C B3C B4C -40(3) . . . . ?
B5C C1C B3C B7C 57(4) . . . . ?
B5C C1C B3C B8C -6(4) . . . . ?
B5C C1C B4C B3C 136(3) . . . . ?
B5C C1C B4C B8C 102(3) . . . . ?
B5C C1C B4C B9C 39(3) . . . . ?
B5C C1C B6C C2C -144(3) . . . . ?
B5C C1C B6C B10C -38(3) . . . . ?
B5C C1C B6C B11C -109(3) . . . . ?
B5C B4C B8C B3C 101(3) . . . . ?
B5C B4C B8C B7C 66(4) . . . . ?
B5C B4C B8C B9C -38(3) . . . . ?
B5C B4C B8C B12C 1(4) . . . . ?
B5C B4C B9C B8C 138(3) . . . . ?
B5C B4C B9C B10C 36(3) . . . . ?
B5C B4C B9C B12C 102(3) . . . . ?
B5C B6C B10C B9C -45(3) . . . . ?
B5C B6C B10C B11C -147(4) . . . . ?
B5C B6C B10C B12C -109(4) . . . . ?
B5C B6C B11C C2C -105(4) . . . . ?
B5C B6C B11C B7C -65(4) . . . . ?
B5C B6C B11C B10C 30(3) . . . . ?
B5C B6C B11C B12C -6(4) . . . . ?
B5C B9C B10C B6C 42(3) . . . . ?
B5C B9C B10C B11C 103(3) . . . . ?
B5C B9C B10C B12C 138(3) . . . . ?
B5C B9C B12C B7C 63(4) . . . . ?
B5C B9C B12C B8C 103(4) . . . . ?
B5C B9C B12C B10C -36(3) . . . . ?
B5C B9C B12C B11C 0(4) . . . . ?
B5C B10C B11C C2C 7(4) . . . . ?
B5C B10C B11C B6C -30(3) . . . . ?
B5C B10C B11C B7C 68(4) . . . . ?
B5C B10C B11C B12C 106(4) . . . . ?
B5C B10C B12C B7C -60(4) . . . . ?
B5C B10C B12C B8C 5(4) . . . . ?
B5C B10C B12C B9C 41(3) . . . . ?
B5C B10C B12C B11C -100(3) . . . . ?
C6C N1C C7C Ir1C 172(3) . . . . ?
C6C N1C C7C N2C -2(4) . . . . ?
B6C C1C C2C C3C 112(3) . . . . ?
B6C C1C C2C B3C -135(3) . . . . ?
B6C C1C C2C B7C -99(3) . . . . ?
B6C C1C C2C B11C -35(3) . . . . ?
B6C C1C B3C C2C 38(2) . . . . ?
B6C C1C B3C B4C -99(3) . . . . ?
B6C C1C B3C B7C -1(4) . . . . ?
B6C C1C B3C B8C -65(3) . . . . ?
B6C C1C B4C B3C 99(3) . . . . ?
B6C C1C B4C B5C -37(3) . . . . ?
B6C C1C B4C B8C 65(4) . . . . ?
B6C C1C B4C B9C 2(4) . . . . ?
B6C C1C B5C B4C 135(3) . . . . ?
B6C C1C B5C B9C 100(3) . . . . ?
B6C C1C B5C B10C 41(3) . . . . ?
B6C C2C C3C C4C -100(3) . . . . ?
B6C C2C B3C C1C -42(3) . . . . ?
B6C C2C B3C B4C -6(4) . . . . ?
B6C C2C B3C B7C 97(3) . . . . ?
B6C C2C B3C B8C 56(4) . . . . ?
B6C C2C B7C B3C -104(3) . . . . ?
B6C C2C B7C B8C -62(3) . . . . ?
B6C C2C B7C B11C 41(2) . . . . ?
B6C C2C B7C B12C -3(3) . . . . ?
B6C C2C B11C B7C -134(3) . . . . ?
B6C C2C B11C B10C -37(2) . . . . ?
B6C C2C B11C B12C -95(3) . . . . ?
B6C B5C B9C B4C 96(3) . . . . ?
B6C B5C B9C B8C 57(4) . . . . ?
B6C B5C B9C B10C -42(3) . . . . ?
B6C B5C B9C B12C -4(4) . . . . ?
B6C B5C B10C B9C 133(4) . . . . ?
B6C B5C B10C B11C 29(3) . . . . ?
B6C B5C B10C B12C 94(3) . . . . ?
B6C B10C B11C C2C 37(2) . . . . ?
B6C B10C B11C B7C 98(3) . . . . ?
B6C B10C B11C B12C 136(3) . . . . ?
B6C B10C B12C B7C 3(4) . . . . ?
B6C B10C B12C B8C 68(3) . . . . ?
B6C B10C B12C B9C 104(3) . . . . ?
B6C B10C B12C B11C -37(3) . . . . ?
B6C B11C B12C B7C -98(3) . . . . ?
B6C B11C B12C B8C -63(4) . . . . ?
B6C B11C B12C B9C 3(4) . . . . ?
B6C B11C B12C B10C 36(3) . . . . ?
C7C N1C C6C C5C 4(5) . . . . ?
C7C N2C C4C C3C 117(3) . . . . ?
C7C N2C C5C C6C 4(4) . . . . ?
B7C C2C C3C C4C 42(4) . . . . ?
B7C C2C B3C C1C -139(3) . . . . ?
B7C C2C B3C B4C -103(3) . . . . ?
B7C C2C B3C B8C -40(3) . . . . ?
B7C C2C B6C C1C 103(3) . . . . ?
B7C C2C B6C B5C 68(3) . . . . ?
B7C C2C B6C B10C 5(3) . . . . ?
B7C C2C B6C B11C -40(2) . . . . ?
B7C C2C B11C B6C 134(3) . . . . ?
B7C C2C B11C B10C 97(3) . . . . ?
B7C C2C B11C B12C 39(2) . . . . ?
B7C B3C B4C C1C -104(3) . . . . ?
B7C B3C B4C B5C -63(4) . . . . ?
B7C B3C B4C B8C 37(3) . . . . ?
B7C B3C B4C B9C 1(4) . . . . ?
B7C B3C B8C B4C -138(4) . . . . ?
B7C B3C B8C B9C -102(3) . . . . ?
B7C B3C B8C B12C -37(3) . . . . ?
B7C B8C B9C B4C -97(3) . . . . ?
B7C B8C B9C B5C -58(4) . . . . ?
B7C B8C B9C B10C 3(4) . . . . ?
B7C B8C B9C B12C 40(3) . . . . ?
B7C B8C B12C B9C -136(3) . . . . ?
B7C B8C B12C B10C -102(3) . . . . ?
B7C B8C B12C B11C -35(3) . . . . ?
B7C B11C B12C B8C 36(3) . . . . ?
B7C B11C B12C B9C 101(3) . . . . ?
B7C B11C B12C B10C 134(3) . . . . ?
C8C N1C C6C C5C 178(3) . . . . ?
C8C N1C C7C Ir1C -1(5) . . . . ?
C8C N1C C7C N2C -175(3) . . . . ?
B8C B3C B4C C1C -141(3) . . . . ?
B8C B3C B4C B5C -100(3) . . . . ?
B8C B3C B4C B9C -36(3) . . . . ?
B8C B3C B7C C2C 135(3) . . . . ?
B8C B3C B7C B11C 103(3) . . . . ?
B8C B3C B7C B12C 35(3) . . . . ?
B8C B4C B5C C1C -102(3) . . . . ?
B8C B4C B5C B6C -63(3) . . . . ?
B8C B4C B5C B9C 37(3) . . . . ?
B8C B4C B5C B10C 2(4) . . . . ?
B8C B4C B9C B5C -138(3) . . . . ?
B8C B4C B9C B10C -102(4) . . . . ?
B8C B4C B9C B12C -36(3) . . . . ?
B8C B7C B11C C2C 99(3) . . . . ?
B8C B7C B11C B6C 62(3) . . . . ?
B8C B7C B11C B10C 4(4) . . . . ?
B8C B7C B11C B12C -34(3) . . . . ?
B8C B7C B12C B9C 40(3) . . . . ?
B8C B7C B12C B10C 99(3) . . . . ?
B8C B7C B12C B11C 141(3) . . . . ?
B8C B9C B10C B5C -103(4) . . . . ?
B8C B9C B10C B6C -61(4) . . . . ?
B8C B9C B10C B11C 0(4) . . . . ?
B8C B9C B10C B12C 35(3) . . . . ?
B8C B9C B12C B7C -40(3) . . . . ?
B8C B9C B12C B10C -139(3) . . . . ?
B8C B9C B12C B11C -103(3) . . . . ?
C9C Ir1C C7C N1C -85(3) . . . . ?
C9C Ir1C C7C N2C 87(3) . . . . ?
C9C C10C C11C Ir1C -63(2) . . . . ?
C9C C10C C11C C12C -3(4) . . . . ?
C9C C10C C11C C16C 176(3) . . . . ?
B9C B4C B5C C1C -139(3) . . . . ?
B9C B4C B5C B6C -100(3) . . . . ?
B9C B4C B5C B10C -35(3) . . . . ?
B9C B4C B8C B3C 139(3) . . . . ?
B9C B4C B8C B7C 104(3) . . . . ?
B9C B4C B8C B12C 39(3) . . . . ?
B9C B5C B6C C1C -97(3) . . . . ?
B9C B5C B6C C2C -64(4) . . . . ?
B9C B5C B6C B10C 39(3) . . . . ?
B9C B5C B6C B11C 6(4) . . . . ?
B9C B5C B10C B6C -133(4) . . . . ?
B9C B5C B10C B11C -104(4) . . . . ?
B9C B5C B10C B12C -40(3) . . . . ?
B9C B8C B12C B7C 136(3) . . . . ?
B9C B8C B12C B10C 34(3) . . . . ?
B9C B8C B12C B11C 102(3) . . . . ?
B9C B10C B11C C2C -64(3) . . . . ?
B9C B10C B11C B6C -100(4) . . . . ?
B9C B10C B11C B7C -2(4) . . . . ?
B9C B10C B11C B12C 36(3) . . . . ?
B9C B10C B12C B7C -101(3) . . . . ?
B9C B10C B12C B8C -36(3) . . . . ?
B9C B10C B12C B11C -141(3) . . . . ?
C10C Ir1C C7C N1C -49(3) . . . . ?
C10C Ir1C C7C N2C 123(3) . . . . ?
C10C C9C C13C Ir1C 63(2) . . . . ?
C10C C9C C13C C12C -2(4) . . . . ?
C10C C9C C13C C18C -173(3) . . . . ?
C10C C11C C12C Ir1C -56(2) . . . . ?
C10C C11C C12C C13C 1(3) . . . . ?
C10C C11C C12C C17C -178(3) . . . . ?
B10C B5C B6C C1C -136(3) . . . . ?
B10C B5C B6C C2C -103(3) . . . . ?
B10C B5C B6C B11C -33(3) . . . . ?
B10C B5C B9C B4C 138(4) . . . . ?
B10C B5C B9C B8C 99(4) . . . . ?
B10C B5C B9C B12C 39(3) . . . . ?
B10C B6C B11C C2C -135(3) . . . . ?
B10C B6C B11C B7C -95(3) . . . . ?
B10C B6C B11C B12C -36(3) . . . . ?
B10C B9C B12C B7C 99(3) . . . . ?
B10C B9C B12C B8C 139(3) . . . . ?
B10C B9C B12C B11C 36(3) . . . . ?
B10C B11C B12C B7C -134(3) . . . . ?
B10C B11C B12C B8C -99(4) . . . . ?
B10C B11C B12C B9C -33(3) . . . . ?
C11C Ir1C C7C N1C -46(5) . . . . ?
C11C Ir1C C7C N2C 126(3) . . . . ?
C11C C12C C13C Ir1C -60(2) . . . . ?
C11C C12C C13C C9C 0(3) . . . . ?
C11C C12C C13C C18C 171(3) . . . . ?
B11C C2C C3C C4C -28(4) . . . . ?
B11C C2C B3C C1C -108(3) . . . . ?
B11C C2C B3C B4C -71(3) . . . . ?
B11C C2C B3C B7C 32(3) . . . . ?
B11C C2C B3C B8C -9(4) . . . . ?
B11C C2C B6C C1C 143(3) . . . . ?
B11C C2C B6C B5C 108(3) . . . . ?
B11C C2C B6C B10C 45(3) . . . . ?
B11C C2C B7C B3C -145(3) . . . . ?
B11C C2C B7C B8C -103(3) . . . . ?
B11C C2C B7C B12C -43(2) . . . . ?
B11C B6C B10C B5C 147(4) . . . . ?
B11C B6C B10C B9C 102(4) . . . . ?
B11C B6C B10C B12C 38(3) . . . . ?
B11C B7C B8C B3C -103(3) . . . . ?
B11C B7C B8C B4C -66(4) . . . . ?
B11C B7C B8C B9C -4(4) . . . . ?
B11C B7C B8C B12C 36(3) . . . . ?
B11C B7C B12C B8C -141(3) . . . . ?
B11C B7C B12C B9C -101(3) . . . . ?
B11C B7C B12C B10C -42(3) . . . . ?
B11C B10C B12C B7C 40(3) . . . . ?
B11C B10C B12C B8C 105(3) . . . . ?
B11C B10C B12C B9C 141(3) . . . . ?
C12C Ir1C C7C N1C -127(3) . . . . ?
C12C Ir1C C7C N2C 45(4) . . . . ?
B12C B7C B8C B3C -139(4) . . . . ?
B12C B7C B8C B4C -102(4) . . . . ?
B12C B7C B8C B9C -41(3) . . . . ?
B12C B7C B11C C2C 133(3) . . . . ?
B12C B7C B11C B6C 95(3) . . . . ?
B12C B7C B11C B10C 37(2) . . . . ?
B12C B8C B9C B4C -137(3) . . . . ?
B12C B8C B9C B5C -99(3) . . . . ?
B12C B8C B9C B10C -38(3) . . . . ?
B12C B9C B10C B5C -138(3) . . . . ?
B12C B9C B10C B6C -96(3) . . . . ?
B12C B9C B10C B11C -35(3) . . . . ?
B12C B10C B11C C2C -99(3) . . . . ?
B12C B10C B11C B6C -136(3) . . . . ?
B12C B10C B11C B7C -38(3) . . . . ?
C13C Ir1C C7C N1C -120(3) . . . . ?
C13C Ir1C C7C N2C 51(3) . . . . ?
C13C C9C C10C Ir1C -64(2) . . . . ?
C13C C9C C10C C11C 3(4) . . . . ?
C13C C9C C10C C15C 168(3) . . . . ?
C14C C9C C10C Ir1C 125(3) . . . . ?
C14C C9C C10C C11C -168(3) . . . . ?
C14C C9C C10C C15C -3(5) . . . . ?
C14C C9C C13C Ir1C -127(3) . . . . ?
C14C C9C C13C C12C 168(3) . . . . ?
C14C C9C C13C C18C -3(5) . . . . ?
C15C C10C C11C Ir1C 130(3) . . . . ?
C15C C10C C11C C12C -170(3) . . . . ?
C15C C10C C11C C16C 9(5) . . . . ?
C16C C11C C12C Ir1C 125(3) . . . . ?
C16C C11C C12C C13C -178(2) . . . . ?
C16C C11C C12C C17C 3(5) . . . . ?
C17C C12C C13C Ir1C 119(3) . . . . ?
C17C C12C C13C C9C 179(3) . . . . ?
C17C C12C C13C C18C -10(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
# end Validation Reply Form
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 23 0 0.0197 -10.9903 22.9884 0.0096 -0.0178 -1.0110 0.0125
11 -23 0 0.0066 10.9903 -22.9884 -0.0096 0.0178 1.0110 -0.0125
-18 21 0 0.0148 -17.9948 20.9923 0.0099 -0.4190 -0.9064 -0.0180
-5 -3 -8 0.0754 -4.9799 -2.9952 -7.9992 -0.3891 0.1592 0.9152
4 4 8 0.1410 3.9801 3.9948 7.9997 0.3619 -0.2021 -0.9166
-17 -4 -1 0.0016 -17.0076 -3.9912 -0.9989 -0.9626 0.2173 0.0456
-16 -5 1 0.0100 -16.0138 -4.9911 1.0003 -0.9190 0.2568 -0.1882
-22 6 -1 0.0066 -22.0034 6.0039 -0.9946 -0.9813 -0.2218 0.0502
20 0 0 0.0132 20.0094 -0.0071 -0.0028 1.0125 -0.0421 0.0738

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      54.17 Degree
RESPONSE: Crystals were very thin needles which did not diffract at high theta.
;
# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals were very thin needles which did not diffract at high theta.
;
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1481055'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 Cl2 Ir N2'
_chemical_formula_sum            'C22 H29 Cl2 Ir N2'
_chemical_formula_weight         584.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C176 H232 Cl16 Ir8 N16'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.3524(4)
_cell_length_b                   8.7930(2)
_cell_length_c                   32.4934(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.328(3)
_cell_angle_gamma                90
_cell_volume                     4359.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6178
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.7940
_cell_measurement_theta_min      3.5640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.380
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            15520
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.218
_diffrn_reflns_theta_min         3.019
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    3.00   84.00   0.5000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       13.1072   37.0000  -30.0000 162

#__ type_ start__ end____ width___ exp.time_
  2 omega   30.00   56.00   0.5000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       13.1072   37.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   20.00   0.5000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       13.1072   19.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega  -37.00  -10.00   0.5000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       13.1072  -37.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -56.00   15.00   0.5000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       13.1072  -37.0000  150.0000 142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0285869000
_diffrn_orient_matrix_UB_12      -0.0031089000
_diffrn_orient_matrix_UB_13      0.0186752000
_diffrn_orient_matrix_UB_21      -0.0166200000
_diffrn_orient_matrix_UB_22      -0.0729353000
_diffrn_orient_matrix_UB_23      0.0042570000
_diffrn_orient_matrix_UB_31      0.0326634000
_diffrn_orient_matrix_UB_32      -0.0343686000
_diffrn_orient_matrix_UB_33      -0.0107390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5121
_reflns_number_total             6181
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+21.3606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.44393(2) 0.80357(2) 0.60926(2) 0.01420(7) Uani 1 1 d . . . . .
Cl1 Cl 0.53195(7) 0.98926(14) 0.65266(4) 0.0139(2) Uani 1 1 d . . . . .
N1 N 0.5319(3) 0.7887(5) 0.52837(14) 0.0174(9) Uani 1 1 d . . . . .
C1 C 0.4514(4) 0.8104(7) 0.49994(18) 0.0224(12) Uani 1 1 d . . . . .
H1A H 0.4283 0.7131 0.4909 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.4647 0.8683 0.4764 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.4089 0.8639 0.5140 0.034 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.37600(8) 1.02763(14) 0.57422(4) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.6247(3) 0.7484(5) 0.58126(14) 0.0166(9) Uani 1 1 d . . . . .
C2 C 0.6104(4) 0.7492(7) 0.51370(19) 0.0229(12) Uani 1 1 d . . . . .
H2 H 0.6206 0.7414 0.4861 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6685(4) 0.7245(7) 0.54683(18) 0.0219(12) Uani 1 1 d . . . . .
H3 H 0.7270 0.6967 0.5467 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5397(3) 0.7881(6) 0.57055(17) 0.0150(10) Uani 1 1 d . . . . .
C5 C 0.6684(3) 0.7310(6) 0.62339(17) 0.0156(10) Uani 1 1 d . . . . .
H5A H 0.6930 0.6295 0.6266 0.019 Uiso 1 1 calc R . . . .
H5B H 0.6256 0.7424 0.6430 0.019 Uiso 1 1 calc R . . . .
C6 C 0.7414(4) 0.8482(7) 0.63311(18) 0.0214(12) Uani 1 1 d . . . . .
H6A H 0.7839 0.8387 0.6132 0.026 Uiso 1 1 calc R . . . .
H6B H 0.7169 0.9499 0.6308 0.026 Uiso 1 1 calc R . . . .
C7 C 0.7864(3) 0.8242(6) 0.67637(18) 0.0194(11) Uani 1 1 d . . . . .
C8 C 0.7660(4) 0.9126(7) 0.70879(19) 0.0236(12) Uani 1 1 d . . . . .
H8 H 0.7247 0.9897 0.7039 0.028 Uiso 1 1 calc R . . . .
C9 C 0.8063(4) 0.8886(8) 0.7491(2) 0.0298(14) Uani 1 1 d . . . . .
H9 H 0.7925 0.9505 0.7707 0.036 Uiso 1 1 calc R . . . .
C10 C 0.8657(4) 0.7741(7) 0.75651(19) 0.0289(14) Uani 1 1 d . . . . .
H10 H 0.8914 0.7560 0.7833 0.035 Uiso 1 1 calc R . . . .
C11 C 0.8882(4) 0.6839(7) 0.7239(2) 0.0321(15) Uani 1 1 d . . . . .
H11 H 0.9293 0.6066 0.7289 0.038 Uiso 1 1 calc R . . . .
C12 C 0.8488(4) 0.7102(7) 0.6841(2) 0.0247(13) Uani 1 1 d . . . . .
H12 H 0.8642 0.6509 0.6623 0.030 Uiso 1 1 calc R . . . .
C13 C 0.4228(4) 0.5634(6) 0.60731(18) 0.0189(11) Uani 1 1 d . . . . .
C14 C 0.3423(3) 0.6409(6) 0.59284(18) 0.0191(11) Uani 1 1 d . . . . .
C15 C 0.3159(4) 0.7233(6) 0.62816(18) 0.0196(11) Uani 1 1 d . . . . .
C16 C 0.3805(4) 0.7053(6) 0.66193(18) 0.0188(11) Uani 1 1 d . . . . .
C17 C 0.4479(3) 0.6076(6) 0.64929(18) 0.0191(11) Uani 1 1 d . . . . .
C18 C 0.4708(4) 0.4500(7) 0.5830(2) 0.0285(14) Uani 1 1 d . . . . .
H18A H 0.4611 0.4744 0.5540 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.4492 0.3494 0.5874 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.5324 0.4542 0.5921 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.2863(4) 0.6208(8) 0.5527(2) 0.0291(14) Uani 1 1 d . . . . .
H19A H 0.2644 0.7180 0.5429 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.2379 0.5551 0.5567 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.3203 0.5764 0.5328 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.2317(4) 0.8111(7) 0.6273(2) 0.0283(14) Uani 1 1 d . . . . .
H20A H 0.2347 0.8779 0.6508 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.1837 0.7416 0.6283 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.2229 0.8700 0.6023 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.3823(5) 0.7731(8) 0.70407(19) 0.0305(15) Uani 1 1 d . . . . .
H21A H 0.4405 0.8080 0.7132 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.3654 0.6976 0.7230 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.3423 0.8572 0.7032 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.5203(4) 0.5398(7) 0.6790(2) 0.0293(14) Uani 1 1 d . . . . .
H22A H 0.5628 0.4923 0.6637 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.4960 0.4654 0.6961 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.5480 0.6188 0.6962 0.044 Uiso 1 1 calc GR . . . .


_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 Cl1 2.4619(12) . ?
Ir1 Cl2 2.4502(12) . ?
Ir1 C4 2.042(5) . ?
Ir1 C13 2.137(5) . ?
Ir1 C14 2.140(5) . ?
Ir1 C15 2.237(6) . ?
Ir1 C16 2.234(6) . ?
Ir1 C17 2.156(5) . ?
N1 C1 1.471(7) . ?
N1 C2 1.388(7) . ?
N1 C4 1.362(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N2 C3 1.383(7) . ?
N2 C4 1.360(7) . ?
N2 C5 1.464(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(8) . ?
C3 H3 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.530(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.511(8) . ?
C7 C8 1.373(8) . ?
C7 C12 1.390(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.443(7) . ?
C13 C17 1.430(8) . ?
C13 C18 1.514(8) . ?
C14 C15 1.452(8) . ?
C14 C19 1.491(8) . ?
C15 C16 1.404(8) . ?
C15 C20 1.504(8) . ?
C16 C17 1.440(8) . ?
C16 C21 1.491(8) . ?
C17 C22 1.512(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
Cl2 Ir1 Cl1 84.92(4) . . ?
C4 Ir1 Cl1 90.59(15) . . ?
C4 Ir1 Cl2 93.78(15) . . ?
C4 Ir1 C13 91.9(2) . . ?
C4 Ir1 C14 110.9(2) . . ?
C4 Ir1 C15 149.5(2) . . ?
C4 Ir1 C16 148.3(2) . . ?
C4 Ir1 C17 110.1(2) . . ?
C13 Ir1 Cl1 138.12(16) . . ?
C13 Ir1 Cl2 136.51(16) . . ?
C13 Ir1 C14 39.4(2) . . ?
C13 Ir1 C15 63.9(2) . . ?
C13 Ir1 C16 64.1(2) . . ?
C13 Ir1 C17 38.9(2) . . ?
C14 Ir1 Cl1 157.67(16) . . ?
C14 Ir1 Cl2 99.23(15) . . ?
C14 Ir1 C15 38.7(2) . . ?
C14 Ir1 C16 64.2(2) . . ?
C14 Ir1 C17 65.6(2) . . ?
C15 Ir1 Cl1 119.70(16) . . ?
C15 Ir1 Cl2 92.27(14) . . ?
C16 Ir1 Cl1 94.34(15) . . ?
C16 Ir1 Cl2 117.88(15) . . ?
C16 Ir1 C15 36.6(2) . . ?
C17 Ir1 Cl1 101.96(15) . . ?
C17 Ir1 Cl2 154.88(15) . . ?
C17 Ir1 C15 63.2(2) . . ?
C17 Ir1 C16 38.2(2) . . ?
C2 N1 C1 121.1(5) . . ?
C4 N1 C1 127.4(5) . . ?
C4 N1 C2 111.2(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 N2 C5 121.8(5) . . ?
C4 N2 C3 111.8(5) . . ?
C4 N2 C5 126.4(5) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(5) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(5) . . ?
C2 C3 H3 126.7 . . ?
N1 C4 Ir1 129.1(4) . . ?
N2 C4 Ir1 126.6(4) . . ?
N2 C4 N1 103.5(4) . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
N2 C5 C6 111.9(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.3(5) . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 C12 118.7(6) . . ?
C12 C7 C6 120.3(5) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(6) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.7(6) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 Ir1 70.4(3) . . ?
C14 C13 C18 126.1(5) . . ?
C17 C13 Ir1 71.3(3) . . ?
C17 C13 C14 108.3(5) . . ?
C17 C13 C18 125.6(5) . . ?
C18 C13 Ir1 125.8(4) . . ?
C13 C14 Ir1 70.1(3) . . ?
C13 C14 C15 106.4(5) . . ?
C13 C14 C19 128.3(5) . . ?
C15 C14 Ir1 74.3(3) . . ?
C15 C14 C19 124.4(5) . . ?
C19 C14 Ir1 129.2(4) . . ?
C14 C15 Ir1 67.1(3) . . ?
C14 C15 C20 123.8(5) . . ?
C16 C15 Ir1 71.6(3) . . ?
C16 C15 C14 109.1(5) . . ?
C16 C15 C20 127.1(6) . . ?
C20 C15 Ir1 127.8(4) . . ?
C15 C16 Ir1 71.8(3) . . ?
C15 C16 C17 108.2(5) . . ?
C15 C16 C21 127.8(6) . . ?
C17 C16 Ir1 67.9(3) . . ?
C17 C16 C21 124.0(6) . . ?
C21 C16 Ir1 125.7(4) . . ?
C13 C17 Ir1 69.8(3) . . ?
C13 C17 C16 107.9(5) . . ?
C13 C17 C22 127.2(5) . . ?
C16 C17 Ir1 73.8(3) . . ?
C16 C17 C22 123.6(5) . . ?
C22 C17 Ir1 132.1(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Ir1 C13 C14 C15 -66.0(4) . . . . ?
Ir1 C13 C14 C19 124.8(6) . . . . ?
Ir1 C13 C17 C16 64.5(4) . . . . ?
Ir1 C13 C17 C22 -128.2(6) . . . . ?
Ir1 C14 C15 C16 -59.4(4) . . . . ?
Ir1 C14 C15 C20 121.1(5) . . . . ?
Ir1 C15 C16 C17 -58.4(4) . . . . ?
Ir1 C15 C16 C21 121.5(6) . . . . ?
Ir1 C16 C17 C13 -61.9(4) . . . . ?
Ir1 C16 C17 C22 130.2(5) . . . . ?
N1 C2 C3 N2 0.3(7) . . . . ?
C1 N1 C2 C3 -174.5(5) . . . . ?
C1 N1 C4 Ir1 4.1(8) . . . . ?
C1 N1 C4 N2 174.0(5) . . . . ?
N2 C5 C6 C7 -178.5(4) . . . . ?
C2 N1 C4 Ir1 -169.5(4) . . . . ?
C2 N1 C4 N2 0.4(6) . . . . ?
C3 N2 C4 Ir1 170.0(4) . . . . ?
C3 N2 C4 N1 -0.2(6) . . . . ?
C3 N2 C5 C6 64.7(7) . . . . ?
C4 N1 C2 C3 -0.5(7) . . . . ?
C4 N2 C3 C2 -0.1(7) . . . . ?
C4 N2 C5 C6 -115.4(6) . . . . ?
C5 N2 C3 C2 179.9(5) . . . . ?
C5 N2 C4 Ir1 -9.9(8) . . . . ?
C5 N2 C4 N1 179.9(5) . . . . ?
C5 C6 C7 C8 -99.8(6) . . . . ?
C5 C6 C7 C12 79.4(6) . . . . ?
C6 C7 C8 C9 178.6(5) . . . . ?
C6 C7 C12 C11 -177.7(5) . . . . ?
C7 C8 C9 C10 -1.1(9) . . . . ?
C8 C7 C12 C11 1.4(9) . . . . ?
C8 C9 C10 C11 1.8(9) . . . . ?
C9 C10 C11 C12 -0.9(10) . . . . ?
C10 C11 C12 C7 -0.7(9) . . . . ?
C12 C7 C8 C9 -0.5(8) . . . . ?
C13 C14 C15 Ir1 63.2(3) . . . . ?
C13 C14 C15 C16 3.9(6) . . . . ?
C13 C14 C15 C20 -175.6(5) . . . . ?
C14 C13 C17 Ir1 -61.0(4) . . . . ?
C14 C13 C17 C16 3.5(6) . . . . ?
C14 C13 C17 C22 170.8(5) . . . . ?
C14 C15 C16 Ir1 56.6(4) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C14 C15 C16 C21 178.1(5) . . . . ?
C15 C16 C17 Ir1 60.8(4) . . . . ?
C15 C16 C17 C13 -1.1(6) . . . . ?
C15 C16 C17 C22 -169.0(5) . . . . ?
C17 C13 C14 Ir1 61.5(4) . . . . ?
C17 C13 C14 C15 -4.5(6) . . . . ?
C17 C13 C14 C19 -173.7(5) . . . . ?
C18 C13 C14 Ir1 -120.6(5) . . . . ?
C18 C13 C14 C15 173.3(5) . . . . ?
C18 C13 C14 C19 4.2(9) . . . . ?
C18 C13 C17 Ir1 121.2(5) . . . . ?
C18 C13 C17 C16 -174.3(5) . . . . ?
C18 C13 C17 C22 -7.0(9) . . . . ?
C19 C14 C15 Ir1 -127.1(6) . . . . ?
C19 C14 C15 C16 173.6(5) . . . . ?
C19 C14 C15 C20 -5.9(9) . . . . ?
C20 C15 C16 Ir1 -123.9(6) . . . . ?
C20 C15 C16 C17 177.7(5) . . . . ?
C20 C15 C16 C21 -2.4(9) . . . . ?
C21 C16 C17 Ir1 -119.1(5) . . . . ?
C21 C16 C17 C13 179.0(5) . . . . ?
C21 C16 C17 C22 11.1(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-22 0 5 0.0932 -21.9973 -0.0040 4.9958 -0.5355 0.3872 -0.7720
22 0 -5 0.0932 21.9973 0.0040 -4.9958 0.5355 -0.3872 0.7720
12 -10 -8 0.0822 12.0086 -9.9915 -8.0127 0.2247 0.4950 0.8217
4 12 6 0.1522 3.9875 11.9932 6.0186 0.1891 -0.9154 -0.3466
-11 10 8 0.1452 -11.0087 9.9917 8.0129 -0.1961 -0.5117 -0.7890
6 -5 39 0.0723 6.0102 -4.9958 38.9776 0.9153 0.4304 -0.0506
20 0 -23 0.0934 19.9950 0.0037 -22.9893 0.1423 -0.4305 0.8999
-20 0 24 0.0968 -19.9948 -0.0037 23.9889 -0.1236 0.4347 -0.9106
1 4 -43 0.0566 0.9897 3.9977 -42.9771 -0.7867 -0.4910 0.3565
-14 0 38 0.0863 -13.9935 -0.0026 37.9844 0.3093 0.3945 -0.8649
7 11 17 0.1458 6.9898 10.9943 17.0131 0.4834 -0.8456 -0.3323
17 6 -22 0.1213 16.9889 5.9994 -21.9798 0.0565 -0.8135 0.5848
6 -7 -38 0.0411 6.0018 -6.9945 -37.9971 -0.5163 0.2486 0.8445
-16 -8 15 0.1224 -15.9878 -7.9979 14.9791 -0.1524 0.9128 -0.4082
-1 3 45 0.0510 -0.9969 2.9979 44.9882 0.8023 -0.0106 -0.6187
1 -2 -45 0.0453 0.9959 -1.9985 -44.9865 -0.8055 -0.0623 0.5843

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 1481056'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H34 B10 Br0.7 Cl0.3 Ir N2'
_chemical_formula_sum            'C18 H34 B10 Br0.70 Cl0.30 Ir N2'
_chemical_formula_weight         645.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H68 B20 Br2 Ir2 N4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0693(4)
_cell_length_b                   10.6249(4)
_cell_length_c                   14.7046(7)
_cell_angle_alpha                95.466(4)
_cell_angle_beta                 93.488(4)
_cell_angle_gamma                106.566(4)
_cell_volume                     1197.76(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      30.4630
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.786
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             625
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14195
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.336
_diffrn_reflns_theta_min         3.141
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   56.00   1.0000   11.5700
omega____ theta____ kappa____ phi______ frames
    -      -13.8884   37.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   -2.00   25.00   1.0000   11.5700
omega____ theta____ kappa____ phi______ frames
    -       13.1072   37.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   82.00   1.0000   11.5700
omega____ theta____ kappa____ phi______ frames
    -       13.1072   63.0000  173.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00  -25.00   1.0000   11.5700
omega____ theta____ kappa____ phi______ frames
    -       13.1072  -57.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   50.00   1.0000   11.5700
omega____ theta____ kappa____ phi______ frames
    -       13.1072   57.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   22.00   1.0000   11.5700
omega____ theta____ kappa____ phi______ frames
    -       13.1072  -37.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -80.00   11.00   1.0000   11.5700
omega____ theta____ kappa____ phi______ frames
    -      -13.8884  -62.0000  -94.0887 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0416135000
_diffrn_orient_matrix_UB_12      0.0652521000
_diffrn_orient_matrix_UB_13      -0.0093150000
_diffrn_orient_matrix_UB_21      0.0678213000
_diffrn_orient_matrix_UB_22      0.0050886000
_diffrn_orient_matrix_UB_23      0.0344411000
_diffrn_orient_matrix_UB_31      0.0463786000
_diffrn_orient_matrix_UB_32      -0.0252092000
_diffrn_orient_matrix_UB_33      -0.0330945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5699
_reflns_number_total             6744
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.067
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          
'Halogen modelled as a mixture of Cl and Br in a 30:70 ratio (Cl:Br). Elemental analysis and NMR spectroscopy also suggested a mixed halide species.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Br1, Cl1}
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(Cl1)
4. Others
 Fixed Sof: Br1(0.7) Cl1(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C6(H6)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
5.d Boron cage BH refined with riding coordinates:
 B4(H4), B5(H5), B3(H3), B8(H8), B7(H7), B10(H10), B11(H11), B6(H6A), B9(H9),
 B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.39574(3) 0.80735(2) 0.71960(2) 0.01704(7) Uani 1 1 d . . . . .
C18 C 0.4489(8) 0.9582(6) 0.6233(4) 0.0251(12) Uani 1 1 d . . . . .
N1 N 0.5963(6) 0.9979(5) 0.8889(3) 0.0237(10) Uani 1 1 d . . . . .
C14 C 0.6047(7) 0.9251(6) 0.6462(4) 0.0242(12) Uani 1 1 d . . . . .
C15 C 0.5734(7) 0.7879(6) 0.6176(4) 0.0203(11) Uani 1 1 d . . . . .
N2 N 0.6590(6) 0.8141(5) 0.8779(3) 0.0227(10) Uani 1 1 d . . . . .
C1 C 0.2642(7) 0.6184(5) 0.7608(3) 0.0194(11) Uani 1 1 d . . . . .
C16 C 0.4044(7) 0.7381(6) 0.5681(4) 0.0214(11) Uani 1 1 d . . . . .
C13 C 0.4214(10) 1.0920(6) 0.6312(4) 0.0339(15) Uani 1 1 d . . . . .
H13A H 0.3165 1.0891 0.6623 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.4078 1.1184 0.5698 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.5218 1.1562 0.6668 0.051 Uiso 1 1 calc GR . . . .
B4 B 0.0405(8) 0.5717(7) 0.7708(4) 0.0228(14) Uani 1 1 d . . . . .
H4 H -0.0387 0.6407 0.7589 0.027 Uiso 1 1 calc R . . . .
C7 C 0.5520(7) 0.8754(6) 0.8391(4) 0.0216(11) Uani 1 1 d . . . . .
C8 C 0.5405(8) 1.1130(5) 0.8705(4) 0.0285(13) Uani 1 1 d . . . . .
H8A H 0.6387 1.1815 0.8526 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.4984 1.1475 0.9259 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.4468 1.0871 0.8206 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.3238(8) 0.8397(6) 0.5748(4) 0.0261(13) Uani 1 1 d . . . . .
C9 C 0.7746(8) 1.0160(6) 0.6888(4) 0.0315(14) Uani 1 1 d . . . . .
H9A H 0.7586 1.1002 0.7135 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.8578 1.0316 0.6422 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.8190 0.9757 0.7385 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.7123(8) 0.7192(6) 0.6116(4) 0.0305(14) Uani 1 1 d . . . . .
H10A H 0.6647 0.6271 0.6234 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.8097 0.7643 0.6574 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.7529 0.7214 0.5502 0.046 Uiso 1 1 calc GR . . . .
B5 B 0.1228(8) 0.4969(6) 0.6805(4) 0.0210(13) Uani 1 1 d . . . . .
H5 H 0.0991 0.5158 0.6079 0.025 Uiso 1 1 calc R . . . .
C2 C 0.3461(7) 0.5285(5) 0.8356(3) 0.0195(11) Uani 1 1 d . . . . .
B3 B 0.1892(9) 0.5972(7) 0.8691(4) 0.0239(14) Uani 1 1 d . . . . .
H3 H 0.2129 0.6838 0.9230 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3448(8) 0.6094(6) 0.5063(4) 0.0298(14) Uani 1 1 d . . . . .
H11A H 0.3588 0.5376 0.5404 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.4146 0.6149 0.4537 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.2223 0.5916 0.4844 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.1448(9) 0.8329(8) 0.5342(5) 0.0416(17) Uani 1 1 d . . . . .
H12A H 0.0676 0.7428 0.5331 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.1512 0.8568 0.4714 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.0993 0.8947 0.5715 0.062 Uiso 1 1 calc GR . . . .
C5 C 0.7657(8) 0.8938(6) 0.9511(4) 0.0271(13) Uani 1 1 d . . . . .
H5A H 0.8503 0.8716 0.9890 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6634(7) 0.6804(6) 0.8474(4) 0.0233(12) Uani 1 1 d . . . . .
H4A H 0.7795 0.6722 0.8659 0.028 Uiso 1 1 calc R . . . .
H4B H 0.6451 0.6650 0.7796 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7266(8) 1.0074(6) 0.9577(4) 0.0297(14) Uani 1 1 d . . . . .
H6 H 0.7785 1.0819 1.0017 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5275(7) 0.5767(6) 0.8867(4) 0.0251(13) Uani 1 1 d . . . . .
H3A H 0.5163 0.6118 0.9501 0.030 Uiso 1 1 calc R . . . .
H3B H 0.5709 0.4990 0.8909 0.030 Uiso 1 1 calc R . . . .
B8 B -0.0052(9) 0.4617(7) 0.8567(5) 0.0283(15) Uani 1 1 d . . . . .
H8 H -0.1117 0.4589 0.9026 0.034 Uiso 1 1 calc R . . . .
B7 B 0.1913(9) 0.4367(7) 0.8956(4) 0.0250(14) Uani 1 1 d . . . . .
H7 H 0.2156 0.4174 0.9681 0.030 Uiso 1 1 calc R . . . .
B10 B 0.1297(9) 0.3393(7) 0.7057(4) 0.0257(14) Uani 1 1 d . . . . .
H10 H 0.1122 0.2553 0.6503 0.031 Uiso 1 1 calc R . . . .
B11 B 0.2727(9) 0.3609(6) 0.8048(4) 0.0252(14) Uani 1 1 d . . . . .
H11 H 0.3504 0.2908 0.8162 0.030 Uiso 1 1 calc R . . . .
B6 B 0.3231(9) 0.4761(6) 0.7223(4) 0.0230(14) Uani 1 1 d . . . . .
H6A H 0.4351 0.4834 0.6797 0.028 Uiso 1 1 calc R . . . .
B9 B -0.0467(10) 0.3992(7) 0.7376(5) 0.0298(16) Uani 1 1 d . . . . .
H9 H -0.1821 0.3543 0.7044 0.036 Uiso 1 1 calc R . . . .
B12 B 0.0482(9) 0.3143(7) 0.8147(4) 0.0264(14) Uani 1 1 d . . . . .
H12 H -0.0238 0.2139 0.8319 0.032 Uiso 1 1 calc R . . . .
Br1 Br 0.16121(9) 0.89697(7) 0.78532(5) 0.02373(15) Uani 0.7 1 d . . P A 3
Cl1 Cl 0.16121(9) 0.89697(7) 0.78532(5) 0.02373(15) Uani 0.3 1 d . . P A 4


_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 C18 2.207(6) . ?
Ir1 C14 2.202(6) . ?
Ir1 C15 2.172(5) . ?
Ir1 C1 2.149(6) . ?
Ir1 C16 2.291(5) . ?
Ir1 C7 2.041(5) . ?
Ir1 C17 2.256(5) . ?
Ir1 Br1 2.5488(7) . ?
Ir1 Cl1 2.5488(7) . ?
C18 C14 1.429(8) . ?
C18 C13 1.495(8) . ?
C18 C17 1.459(8) . ?
N1 C7 1.371(7) . ?
N1 C8 1.461(7) . ?
N1 C6 1.388(7) . ?
C14 C15 1.423(8) . ?
C14 C9 1.493(8) . ?
C15 C16 1.436(7) . ?
C15 C10 1.504(8) . ?
N2 C7 1.352(7) . ?
N2 C5 1.383(7) . ?
N2 C4 1.459(7) . ?
C1 B4 1.750(8) . ?
C1 B5 1.751(8) . ?
C1 C2 1.741(7) . ?
C1 B3 1.751(8) . ?
C1 B6 1.764(8) . ?
C16 C17 1.410(8) . ?
C16 C11 1.505(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B4 H4 1.1200 . ?
B4 B5 1.744(9) . ?
B4 B3 1.771(9) . ?
B4 B8 1.787(10) . ?
B4 B9 1.773(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 C12 1.509(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B5 H5 1.1200 . ?
B5 B10 1.765(10) . ?
B5 B6 1.774(9) . ?
B5 B9 1.775(10) . ?
C2 B3 1.707(9) . ?
C2 C3 1.528(7) . ?
C2 B7 1.701(9) . ?
C2 B11 1.714(8) . ?
C2 B6 1.688(8) . ?
B3 H3 1.1200 . ?
B3 B8 1.787(10) . ?
B3 B7 1.789(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5A 0.9500 . ?
C5 C6 1.329(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.504(8) . ?
C6 H6 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
B8 H8 1.1200 . ?
B8 B7 1.752(10) . ?
B8 B9 1.789(9) . ?
B8 B12 1.803(10) . ?
B7 H7 1.1200 . ?
B7 B11 1.751(9) . ?
B7 B12 1.767(9) . ?
B10 H10 1.1200 . ?
B10 B11 1.757(9) . ?
B10 B6 1.789(10) . ?
B10 B9 1.787(10) . ?
B10 B12 1.784(10) . ?
B11 H11 1.1200 . ?
B11 B6 1.787(10) . ?
B11 B12 1.756(10) . ?
B6 H6A 1.1200 . ?
B9 H9 1.1200 . ?
B9 B12 1.780(10) . ?
B12 H12 1.1200 . ?

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
C18 Ir1 C16 62.1(2) . . ?
C18 Ir1 C17 38.1(2) . . ?
C18 Ir1 Br1 91.15(15) . . ?
C18 Ir1 Cl1 91.15(15) . . ?
C14 Ir1 C18 37.8(2) . . ?
C14 Ir1 C16 62.2(2) . . ?
C14 Ir1 C17 62.9(2) . . ?
C14 Ir1 Br1 123.11(16) . . ?
C14 Ir1 Cl1 123.11(16) . . ?
C15 Ir1 C18 63.5(2) . . ?
C15 Ir1 C14 38.0(2) . . ?
C15 Ir1 C16 37.43(19) . . ?
C15 Ir1 C17 62.6(2) . . ?
C15 Ir1 Br1 153.65(15) . . ?
C15 Ir1 Cl1 153.65(15) . . ?
C1 Ir1 C18 154.2(2) . . ?
C1 Ir1 C14 148.2(2) . . ?
C1 Ir1 C15 111.1(2) . . ?
C1 Ir1 C16 97.7(2) . . ?
C1 Ir1 C17 116.1(2) . . ?
C1 Ir1 Br1 88.45(14) . . ?
C1 Ir1 Cl1 88.45(14) . . ?
C16 Ir1 Br1 125.54(14) . . ?
C16 Ir1 Cl1 125.54(14) . . ?
C7 Ir1 C18 110.3(2) . . ?
C7 Ir1 C14 88.7(2) . . ?
C7 Ir1 C15 104.3(2) . . ?
C7 Ir1 C1 95.6(2) . . ?
C7 Ir1 C16 141.7(2) . . ?
C7 Ir1 C17 148.1(2) . . ?
C7 Ir1 Br1 90.55(16) . . ?
C7 Ir1 Cl1 90.55(16) . . ?
C17 Ir1 C16 36.1(2) . . ?
C17 Ir1 Br1 93.36(15) . . ?
C17 Ir1 Cl1 93.36(15) . . ?
C14 C18 Ir1 70.9(3) . . ?
C14 C18 C13 128.1(6) . . ?
C14 C18 C17 107.5(5) . . ?
C13 C18 Ir1 129.5(4) . . ?
C17 C18 Ir1 72.8(3) . . ?
C17 C18 C13 123.7(5) . . ?
C7 N1 C8 128.5(5) . . ?
C7 N1 C6 109.9(5) . . ?
C6 N1 C8 121.1(5) . . ?
C18 C14 Ir1 71.3(3) . . ?
C18 C14 C9 127.6(6) . . ?
C15 C14 Ir1 69.9(3) . . ?
C15 C14 C18 107.8(5) . . ?
C15 C14 C9 124.6(5) . . ?
C9 C14 Ir1 126.2(4) . . ?
C14 C15 Ir1 72.1(3) . . ?
C14 C15 C16 108.5(5) . . ?
C14 C15 C10 124.7(5) . . ?
C16 C15 Ir1 75.8(3) . . ?
C16 C15 C10 123.9(5) . . ?
C10 C15 Ir1 133.7(4) . . ?
C7 N2 C5 111.8(5) . . ?
C7 N2 C4 124.9(4) . . ?
C5 N2 C4 123.4(5) . . ?
B4 C1 Ir1 121.2(3) . . ?
B4 C1 B5 59.8(3) . . ?
B4 C1 B3 60.8(3) . . ?
B4 C1 B6 108.4(4) . . ?
B5 C1 Ir1 119.6(3) . . ?
B5 C1 B6 60.6(3) . . ?
C2 C1 Ir1 127.6(3) . . ?
C2 C1 B4 104.7(4) . . ?
C2 C1 B5 103.9(4) . . ?
C2 C1 B3 58.5(3) . . ?
C2 C1 B6 57.6(3) . . ?
B3 C1 Ir1 123.7(4) . . ?
B3 C1 B5 108.2(4) . . ?
B3 C1 B6 107.5(4) . . ?
B6 C1 Ir1 120.6(4) . . ?
C15 C16 Ir1 66.8(3) . . ?
C15 C16 C11 123.7(5) . . ?
C17 C16 Ir1 70.6(3) . . ?
C17 C16 C15 107.9(5) . . ?
C17 C16 C11 127.3(5) . . ?
C11 C16 Ir1 136.7(4) . . ?
C18 C13 H13A 109.5 . . ?
C18 C13 H13B 109.5 . . ?
C18 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 B4 H4 121.3 . . ?
C1 B4 B3 59.6(3) . . ?
C1 B4 B8 108.6(4) . . ?
C1 B4 B9 109.2(5) . . ?
B5 B4 C1 60.2(3) . . ?
B5 B4 H4 121.7 . . ?
B5 B4 B3 107.6(4) . . ?
B5 B4 B8 108.5(5) . . ?
B5 B4 B9 60.6(4) . . ?
B3 B4 H4 121.9 . . ?
B3 B4 B8 60.3(4) . . ?
B3 B4 B9 108.6(5) . . ?
B8 B4 H4 121.3 . . ?
B9 B4 H4 120.9 . . ?
B9 B4 B8 60.3(4) . . ?
N1 C7 Ir1 129.4(4) . . ?
N2 C7 Ir1 125.7(4) . . ?
N2 C7 N1 104.0(5) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C17 Ir1 69.1(3) . . ?
C18 C17 C12 124.9(6) . . ?
C16 C17 Ir1 73.3(3) . . ?
C16 C17 C18 107.9(5) . . ?
C16 C17 C12 127.0(6) . . ?
C12 C17 Ir1 126.2(4) . . ?
C14 C9 H9A 109.5 . . ?
C14 C9 H9B 109.5 . . ?
C14 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 H10A 109.5 . . ?
C15 C10 H10B 109.5 . . ?
C15 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 B5 H5 121.2 . . ?
C1 B5 B10 109.4(4) . . ?
C1 B5 B6 60.1(3) . . ?
C1 B5 B9 109.1(4) . . ?
B4 B5 C1 60.1(3) . . ?
B4 B5 H5 121.5 . . ?
B4 B5 B10 109.2(5) . . ?
B4 B5 B6 108.2(4) . . ?
B4 B5 B9 60.5(4) . . ?
B10 B5 H5 120.7 . . ?
B10 B5 B6 60.8(4) . . ?
B10 B5 B9 60.6(4) . . ?
B6 B5 H5 121.4 . . ?
B6 B5 B9 109.0(5) . . ?
B9 B5 H5 120.9 . . ?
B3 C2 C1 61.0(3) . . ?
B3 C2 B11 114.1(5) . . ?
C3 C2 C1 124.1(5) . . ?
C3 C2 B3 119.7(4) . . ?
C3 C2 B7 114.3(4) . . ?
C3 C2 B11 114.2(4) . . ?
C3 C2 B6 119.5(5) . . ?
B7 C2 C1 112.9(4) . . ?
B7 C2 B3 63.3(4) . . ?
B7 C2 B11 61.7(4) . . ?
B11 C2 C1 113.5(4) . . ?
B6 C2 C1 61.9(3) . . ?
B6 C2 B3 113.2(4) . . ?
B6 C2 B7 114.1(4) . . ?
B6 C2 B11 63.4(4) . . ?
C1 B3 B4 59.6(3) . . ?
C1 B3 H3 120.6 . . ?
C1 B3 B8 108.5(4) . . ?
C1 B3 B7 108.3(4) . . ?
B4 B3 H3 122.7 . . ?
B4 B3 B8 60.3(4) . . ?
B4 B3 B7 106.5(5) . . ?
C2 B3 C1 60.5(3) . . ?
C2 B3 B4 105.3(4) . . ?
C2 B3 H3 124.1 . . ?
C2 B3 B8 104.5(5) . . ?
C2 B3 B7 58.2(4) . . ?
B8 B3 H3 122.6 . . ?
B8 B3 B7 58.7(4) . . ?
B7 B3 H3 122.6 . . ?
C16 C11 H11A 109.5 . . ?
C16 C11 H11B 109.5 . . ?
C16 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 H12A 109.5 . . ?
C17 C12 H12B 109.5 . . ?
C17 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C5 H5A 126.8 . . ?
C6 C5 N2 106.4(5) . . ?
C6 C5 H5A 126.8 . . ?
N2 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
N2 C4 C3 112.4(5) . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
N1 C6 H6 126.0 . . ?
C5 C6 N1 108.0(5) . . ?
C5 C6 H6 126.0 . . ?
C2 C3 H3A 107.9 . . ?
C2 C3 H3B 107.9 . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
B4 B8 B3 59.4(4) . . ?
B4 B8 H8 122.4 . . ?
B4 B8 B9 59.5(4) . . ?
B4 B8 B12 107.0(5) . . ?
B3 B8 H8 121.6 . . ?
B3 B8 B9 107.2(5) . . ?
B3 B8 B12 108.1(5) . . ?
B7 B8 B4 107.4(5) . . ?
B7 B8 B3 60.7(4) . . ?
B7 B8 H8 121.9 . . ?
B7 B8 B9 106.9(5) . . ?
B7 B8 B12 59.6(4) . . ?
B9 B8 H8 122.6 . . ?
B9 B8 B12 59.4(4) . . ?
B12 B8 H8 122.1 . . ?
C2 B7 B3 58.5(4) . . ?
C2 B7 B8 106.3(5) . . ?
C2 B7 H7 123.9 . . ?
C2 B7 B11 59.5(4) . . ?
C2 B7 B12 106.4(4) . . ?
B3 B7 H7 121.2 . . ?
B8 B7 B3 60.6(4) . . ?
B8 B7 H7 121.0 . . ?
B8 B7 B12 61.6(4) . . ?
B11 B7 B3 108.3(5) . . ?
B11 B7 B8 109.4(5) . . ?
B11 B7 H7 121.2 . . ?
B11 B7 B12 59.9(4) . . ?
B12 B7 B3 109.7(5) . . ?
B12 B7 H7 121.1 . . ?
B5 B10 H10 121.7 . . ?
B5 B10 B6 59.9(4) . . ?
B5 B10 B9 60.0(4) . . ?
B5 B10 B12 107.9(5) . . ?
B11 B10 B5 108.0(4) . . ?
B11 B10 H10 121.9 . . ?
B11 B10 B6 60.5(4) . . ?
B11 B10 B9 107.3(4) . . ?
B11 B10 B12 59.4(4) . . ?
B6 B10 H10 121.5 . . ?
B9 B10 H10 122.1 . . ?
B9 B10 B6 107.8(5) . . ?
B12 B10 H10 121.9 . . ?
B12 B10 B6 108.1(4) . . ?
B12 B10 B9 59.8(4) . . ?
C2 B11 B7 58.8(4) . . ?
C2 B11 B10 105.2(4) . . ?
C2 B11 H11 124.6 . . ?
C2 B11 B6 57.6(3) . . ?
C2 B11 B12 106.3(5) . . ?
B7 B11 B10 108.5(5) . . ?
B7 B11 H11 121.8 . . ?
B7 B11 B6 106.9(4) . . ?
B7 B11 B12 60.5(4) . . ?
B10 B11 H11 121.7 . . ?
B10 B11 B6 60.6(4) . . ?
B6 B11 H11 121.8 . . ?
B12 B11 B10 61.0(4) . . ?
B12 B11 H11 120.8 . . ?
B12 B11 B6 109.4(5) . . ?
C1 B6 B5 59.3(3) . . ?
C1 B6 B10 107.7(5) . . ?
C1 B6 B11 108.9(4) . . ?
C1 B6 H6A 120.7 . . ?
B5 B6 B10 59.4(4) . . ?
B5 B6 B11 106.3(5) . . ?
B5 B6 H6A 123.3 . . ?
C2 B6 C1 60.5(3) . . ?
C2 B6 B5 105.3(4) . . ?
C2 B6 B10 104.9(5) . . ?
C2 B6 B11 59.0(3) . . ?
C2 B6 H6A 123.6 . . ?
B10 B6 H6A 123.0 . . ?
B11 B6 B10 58.9(4) . . ?
B11 B6 H6A 122.1 . . ?
B4 B9 B5 58.9(4) . . ?
B4 B9 B8 60.2(4) . . ?
B4 B9 B10 106.9(5) . . ?
B4 B9 H9 122.0 . . ?
B4 B9 B12 108.6(4) . . ?
B5 B9 B8 107.0(5) . . ?
B5 B9 B10 59.4(4) . . ?
B5 B9 H9 122.7 . . ?
B5 B9 B12 107.6(5) . . ?
B8 B9 H9 121.6 . . ?
B10 B9 B8 107.9(5) . . ?
B10 B9 H9 122.2 . . ?
B12 B9 B8 60.7(4) . . ?
B12 B9 B10 60.0(4) . . ?
B12 B9 H9 121.1 . . ?
B8 B12 H12 122.4 . . ?
B7 B12 B8 58.8(4) . . ?
B7 B12 B10 106.6(5) . . ?
B7 B12 B9 106.6(5) . . ?
B7 B12 H12 123.0 . . ?
B10 B12 B8 107.4(5) . . ?
B10 B12 H12 122.1 . . ?
B11 B12 B8 106.9(5) . . ?
B11 B12 B7 59.6(4) . . ?
B11 B12 B10 59.5(4) . . ?
B11 B12 B9 107.7(5) . . ?
B11 B12 H12 122.1 . . ?
B9 B12 B8 59.9(4) . . ?
B9 B12 B10 60.2(4) . . ?
B9 B12 H12 121.9 . . ?

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
Ir1 C18 C14 C15 60.7(4) . . . . ?
Ir1 C18 C14 C9 -121.8(6) . . . . ?
Ir1 C18 C17 C16 -63.4(4) . . . . ?
Ir1 C18 C17 C12 120.3(6) . . . . ?
Ir1 C14 C15 C16 67.6(4) . . . . ?
Ir1 C14 C15 C10 -131.3(5) . . . . ?
Ir1 C15 C16 C17 58.8(4) . . . . ?
Ir1 C15 C16 C11 -131.8(6) . . . . ?
Ir1 C1 B4 B5 108.4(4) . . . . ?
Ir1 C1 B4 B3 -113.9(4) . . . . ?
Ir1 C1 B4 B8 -150.5(4) . . . . ?
Ir1 C1 B4 B9 145.3(4) . . . . ?
Ir1 C1 B5 B4 -111.0(4) . . . . ?
Ir1 C1 B5 B10 147.4(4) . . . . ?
Ir1 C1 B5 B6 110.6(4) . . . . ?
Ir1 C1 B5 B9 -147.9(4) . . . . ?
Ir1 C1 C2 B3 110.5(5) . . . . ?
Ir1 C1 C2 C3 2.5(7) . . . . ?
Ir1 C1 C2 B7 148.2(4) . . . . ?
Ir1 C1 C2 B11 -144.0(4) . . . . ?
Ir1 C1 C2 B6 -105.7(5) . . . . ?
Ir1 C1 B3 B4 109.9(4) . . . . ?
Ir1 C1 B3 C2 -116.9(4) . . . . ?
Ir1 C1 B3 B8 146.6(4) . . . . ?
Ir1 C1 B3 B7 -151.3(4) . . . . ?
Ir1 C1 B6 B5 -109.0(4) . . . . ?
Ir1 C1 B6 C2 117.7(4) . . . . ?
Ir1 C1 B6 B10 -144.9(4) . . . . ?
Ir1 C1 B6 B11 152.8(4) . . . . ?
Ir1 C16 C17 C18 60.7(4) . . . . ?
Ir1 C16 C17 C12 -123.1(6) . . . . ?
C18 C14 C15 Ir1 -61.6(4) . . . . ?
C18 C14 C15 C16 6.0(6) . . . . ?
C18 C14 C15 C10 167.2(5) . . . . ?
C14 C18 C17 Ir1 62.8(4) . . . . ?
C14 C18 C17 C16 -0.6(7) . . . . ?
C14 C18 C17 C12 -176.8(6) . . . . ?
C14 C15 C16 Ir1 -65.2(4) . . . . ?
C14 C15 C16 C17 -6.4(6) . . . . ?
C14 C15 C16 C11 163.0(5) . . . . ?
C15 C16 C17 Ir1 -56.5(4) . . . . ?
C15 C16 C17 C18 4.3(7) . . . . ?
C15 C16 C17 C12 -179.6(6) . . . . ?
N2 C5 C6 N1 0.0(7) . . . . ?
N2 C4 C3 C2 85.9(6) . . . . ?
C1 B4 B5 B10 101.8(5) . . . . ?
C1 B4 B5 B6 37.3(4) . . . . ?
C1 B4 B5 B9 139.3(4) . . . . ?
C1 B4 B3 C2 -41.1(4) . . . . ?
C1 B4 B3 B8 -139.4(5) . . . . ?
C1 B4 B3 B7 -101.8(5) . . . . ?
C1 B4 B8 B3 36.4(4) . . . . ?
C1 B4 B8 B7 -2.3(6) . . . . ?
C1 B4 B8 B9 -102.0(5) . . . . ?
C1 B4 B8 B12 -65.0(5) . . . . ?
C1 B4 B9 B5 -36.8(4) . . . . ?
C1 B4 B9 B8 100.9(5) . . . . ?
C1 B4 B9 B10 -0.4(6) . . . . ?
C1 B4 B9 B12 63.0(6) . . . . ?
C1 B5 B10 B11 1.5(6) . . . . ?
C1 B5 B10 B6 -36.6(4) . . . . ?
C1 B5 B10 B9 101.5(5) . . . . ?
C1 B5 B10 B12 64.4(6) . . . . ?
C1 B5 B6 C2 41.1(4) . . . . ?
C1 B5 B6 B10 139.6(5) . . . . ?
C1 B5 B6 B11 102.6(4) . . . . ?
C1 B5 B9 B4 36.7(4) . . . . ?
C1 B5 B9 B8 -0.9(6) . . . . ?
C1 B5 B9 B10 -102.0(5) . . . . ?
C1 B5 B9 B12 -64.8(6) . . . . ?
C1 C2 B3 B4 40.7(4) . . . . ?
C1 C2 B3 B8 103.3(4) . . . . ?
C1 C2 B3 B7 140.9(4) . . . . ?
C1 C2 C3 C4 -22.5(8) . . . . ?
C1 C2 B7 B3 -36.8(4) . . . . ?
C1 C2 B7 B8 2.0(6) . . . . ?
C1 C2 B7 B11 105.3(4) . . . . ?
C1 C2 B7 B12 66.5(5) . . . . ?
C1 C2 B11 B7 -104.3(5) . . . . ?
C1 C2 B11 B10 -1.6(6) . . . . ?
C1 C2 B11 B6 37.7(4) . . . . ?
C1 C2 B11 B12 -65.3(6) . . . . ?
C1 C2 B6 B5 -40.5(4) . . . . ?
C1 C2 B6 B10 -102.2(5) . . . . ?
C1 C2 B6 B11 -140.6(5) . . . . ?
C1 B3 B8 B4 -36.3(4) . . . . ?
C1 B3 B8 B7 100.5(5) . . . . ?
C1 B3 B8 B9 0.5(6) . . . . ?
C1 B3 B8 B12 63.1(6) . . . . ?
C1 B3 B7 C2 35.3(4) . . . . ?
C1 B3 B7 B8 -101.0(5) . . . . ?
C1 B3 B7 B11 1.4(6) . . . . ?
C1 B3 B7 B12 -62.3(6) . . . . ?
C13 C18 C14 Ir1 125.7(6) . . . . ?
C13 C18 C14 C15 -173.6(6) . . . . ?
C13 C18 C14 C9 3.9(10) . . . . ?
C13 C18 C17 Ir1 -126.4(6) . . . . ?
C13 C18 C17 C16 170.2(5) . . . . ?
C13 C18 C17 C12 -6.1(10) . . . . ?
B4 C1 B5 B10 -101.5(5) . . . . ?
B4 C1 B5 B6 -138.4(5) . . . . ?
B4 C1 B5 B9 -36.9(4) . . . . ?
B4 C1 C2 B3 -41.1(4) . . . . ?
B4 C1 C2 C3 -149.1(5) . . . . ?
B4 C1 C2 B7 -3.4(5) . . . . ?
B4 C1 C2 B11 64.4(5) . . . . ?
B4 C1 C2 B6 102.7(5) . . . . ?
B4 C1 B3 C2 133.2(5) . . . . ?
B4 C1 B3 B8 36.6(5) . . . . ?
B4 C1 B3 B7 98.8(5) . . . . ?
B4 C1 B6 B5 37.2(4) . . . . ?
B4 C1 B6 C2 -96.1(4) . . . . ?
B4 C1 B6 B10 1.3(5) . . . . ?
B4 C1 B6 B11 -61.0(5) . . . . ?
B4 B5 B10 B11 -62.5(6) . . . . ?
B4 B5 B10 B6 -100.6(5) . . . . ?
B4 B5 B10 B9 37.4(4) . . . . ?
B4 B5 B10 B12 0.3(6) . . . . ?
B4 B5 B6 C1 -37.3(4) . . . . ?
B4 B5 B6 C2 3.8(6) . . . . ?
B4 B5 B6 B10 102.3(5) . . . . ?
B4 B5 B6 B11 65.3(5) . . . . ?
B4 B5 B9 B8 -37.7(4) . . . . ?
B4 B5 B9 B10 -138.7(4) . . . . ?
B4 B5 B9 B12 -101.6(5) . . . . ?
B4 B3 B8 B7 136.9(5) . . . . ?
B4 B3 B8 B9 36.8(4) . . . . ?
B4 B3 B8 B12 99.5(5) . . . . ?
B4 B3 B7 C2 98.1(5) . . . . ?
B4 B3 B7 B8 -38.3(4) . . . . ?
B4 B3 B7 B11 64.2(6) . . . . ?
B4 B3 B7 B12 0.5(6) . . . . ?
B4 B8 B7 C2 0.2(6) . . . . ?
B4 B8 B7 B3 38.1(4) . . . . ?
B4 B8 B7 B11 -62.6(6) . . . . ?
B4 B8 B7 B12 -99.9(5) . . . . ?
B4 B8 B9 B5 37.1(4) . . . . ?
B4 B8 B9 B10 99.6(5) . . . . ?
B4 B8 B9 B12 138.0(5) . . . . ?
B4 B8 B12 B7 100.5(5) . . . . ?
B4 B8 B12 B10 1.3(6) . . . . ?
B4 B8 B12 B11 63.9(5) . . . . ?
B4 B8 B12 B9 -37.0(5) . . . . ?
B4 B9 B12 B8 37.8(5) . . . . ?
B4 B9 B12 B7 0.7(7) . . . . ?
B4 B9 B12 B10 -99.2(5) . . . . ?
B4 B9 B12 B11 -61.9(6) . . . . ?
C7 N1 C6 C5 0.7(7) . . . . ?
C7 N2 C5 C6 -0.7(7) . . . . ?
C7 N2 C4 C3 -83.7(7) . . . . ?
C8 N1 C7 Ir1 1.2(9) . . . . ?
C8 N1 C7 N2 170.9(5) . . . . ?
C8 N1 C6 C5 -172.0(5) . . . . ?
C17 C18 C14 Ir1 -64.1(4) . . . . ?
C17 C18 C14 C15 -3.4(6) . . . . ?
C17 C18 C14 C9 174.2(6) . . . . ?
C9 C14 C15 Ir1 120.8(6) . . . . ?
C9 C14 C15 C16 -171.6(6) . . . . ?
C9 C14 C15 C10 -10.5(9) . . . . ?
C10 C15 C16 Ir1 133.5(6) . . . . ?
C10 C15 C16 C17 -167.7(5) . . . . ?
C10 C15 C16 C11 1.7(9) . . . . ?
B5 C1 B4 B3 137.8(5) . . . . ?
B5 C1 B4 B8 101.1(5) . . . . ?
B5 C1 B4 B9 37.0(4) . . . . ?
B5 C1 C2 B3 -103.0(5) . . . . ?
B5 C1 C2 C3 149.0(5) . . . . ?
B5 C1 C2 B7 -65.2(5) . . . . ?
B5 C1 C2 B11 2.5(6) . . . . ?
B5 C1 C2 B6 40.8(4) . . . . ?
B5 C1 B3 B4 -37.7(4) . . . . ?
B5 C1 B3 C2 95.5(4) . . . . ?
B5 C1 B3 B8 -1.1(6) . . . . ?
B5 C1 B3 B7 61.1(5) . . . . ?
B5 C1 B6 C2 -133.3(5) . . . . ?
B5 C1 B6 B10 -35.9(4) . . . . ?
B5 C1 B6 B11 -98.2(5) . . . . ?
B5 B4 B3 C1 37.7(4) . . . . ?
B5 B4 B3 C2 -3.4(6) . . . . ?
B5 B4 B3 B8 -101.6(5) . . . . ?
B5 B4 B3 B7 -64.1(6) . . . . ?
B5 B4 B8 B3 100.2(5) . . . . ?
B5 B4 B8 B7 61.5(6) . . . . ?
B5 B4 B8 B9 -38.2(5) . . . . ?
B5 B4 B8 B12 -1.2(6) . . . . ?
B5 B4 B9 B8 137.7(5) . . . . ?
B5 B4 B9 B10 36.4(4) . . . . ?
B5 B4 B9 B12 99.7(5) . . . . ?
B5 B10 B11 C2 0.0(6) . . . . ?
B5 B10 B11 B7 61.6(6) . . . . ?
B5 B10 B11 B6 -37.8(4) . . . . ?
B5 B10 B11 B12 100.5(5) . . . . ?
B5 B10 B6 C1 35.8(4) . . . . ?
B5 B10 B6 C2 99.1(5) . . . . ?
B5 B10 B6 B11 137.6(5) . . . . ?
B5 B10 B9 B4 -36.2(4) . . . . ?
B5 B10 B9 B8 -99.6(5) . . . . ?
B5 B10 B9 B12 -138.3(5) . . . . ?
B5 B10 B12 B8 -1.0(6) . . . . ?
B5 B10 B12 B7 -62.8(6) . . . . ?
B5 B10 B12 B11 -100.8(5) . . . . ?
B5 B10 B12 B9 37.2(4) . . . . ?
B5 B9 B12 B8 100.0(5) . . . . ?
B5 B9 B12 B7 63.0(6) . . . . ?
B5 B9 B12 B10 -36.9(4) . . . . ?
B5 B9 B12 B11 0.4(6) . . . . ?
C2 C1 B4 B5 -97.8(4) . . . . ?
C2 C1 B4 B3 40.0(4) . . . . ?
C2 C1 B4 B8 3.4(5) . . . . ?
C2 C1 B4 B9 -60.8(5) . . . . ?
C2 C1 B5 B4 99.1(4) . . . . ?
C2 C1 B5 B10 -2.4(6) . . . . ?
C2 C1 B5 B6 -39.3(4) . . . . ?
C2 C1 B5 B9 62.2(5) . . . . ?
C2 C1 B3 B4 -133.2(5) . . . . ?
C2 C1 B3 B8 -96.6(5) . . . . ?
C2 C1 B3 B7 -34.4(4) . . . . ?
C2 C1 B6 B5 133.3(5) . . . . ?
C2 C1 B6 B10 97.5(5) . . . . ?
C2 C1 B6 B11 35.1(4) . . . . ?
C2 B3 B8 B4 -99.6(5) . . . . ?
C2 B3 B8 B7 37.3(4) . . . . ?
C2 B3 B8 B9 -62.8(6) . . . . ?
C2 B3 B8 B12 -0.1(6) . . . . ?
C2 B3 B7 B8 -136.3(4) . . . . ?
C2 B3 B7 B11 -33.9(4) . . . . ?
C2 B3 B7 B12 -97.6(5) . . . . ?
C2 B7 B11 B10 -96.9(5) . . . . ?
C2 B7 B11 B6 -32.9(4) . . . . ?
C2 B7 B11 B12 -136.0(5) . . . . ?
C2 B7 B12 B8 -100.0(5) . . . . ?
C2 B7 B12 B10 0.6(6) . . . . ?
C2 B7 B12 B11 38.6(4) . . . . ?
C2 B7 B12 B9 -62.5(6) . . . . ?
C2 B11 B6 C1 -35.8(4) . . . . ?
C2 B11 B6 B5 -98.3(5) . . . . ?
C2 B11 B6 B10 -135.5(5) . . . . ?
C2 B11 B12 B8 -2.0(6) . . . . ?
C2 B11 B12 B7 -38.2(4) . . . . ?
C2 B11 B12 B10 98.6(5) . . . . ?
C2 B11 B12 B9 61.0(5) . . . . ?
B3 C1 B4 B5 -137.8(5) . . . . ?
B3 C1 B4 B8 -36.6(4) . . . . ?
B3 C1 B4 B9 -100.8(5) . . . . ?
B3 C1 B5 B4 38.1(4) . . . . ?
B3 C1 B5 B10 -63.4(5) . . . . ?
B3 C1 B5 B6 -100.2(5) . . . . ?
B3 C1 B5 B9 1.2(6) . . . . ?
B3 C1 C2 C3 -108.0(6) . . . . ?
B3 C1 C2 B7 37.8(4) . . . . ?
B3 C1 C2 B11 105.5(5) . . . . ?
B3 C1 C2 B6 143.8(5) . . . . ?
B3 C1 B6 B5 101.4(5) . . . . ?
B3 C1 B6 C2 -31.9(4) . . . . ?
B3 C1 B6 B10 65.6(5) . . . . ?
B3 C1 B6 B11 3.3(6) . . . . ?
B3 B4 B5 C1 -37.5(4) . . . . ?
B3 B4 B5 B10 64.3(6) . . . . ?
B3 B4 B5 B6 -0.2(6) . . . . ?
B3 B4 B5 B9 101.8(5) . . . . ?
B3 B4 B8 B7 -38.7(4) . . . . ?
B3 B4 B8 B9 -138.4(5) . . . . ?
B3 B4 B8 B12 -101.4(5) . . . . ?
B3 B4 B9 B5 -100.2(5) . . . . ?
B3 B4 B9 B8 37.5(5) . . . . ?
B3 B4 B9 B10 -63.8(6) . . . . ?
B3 B4 B9 B12 -0.5(7) . . . . ?
B3 C2 C3 C4 -95.8(6) . . . . ?
B3 C2 B7 B8 38.8(4) . . . . ?
B3 C2 B7 B11 142.1(4) . . . . ?
B3 C2 B7 B12 103.4(5) . . . . ?
B3 C2 B11 B7 -37.0(4) . . . . ?
B3 C2 B11 B10 65.8(6) . . . . ?
B3 C2 B11 B6 105.0(5) . . . . ?
B3 C2 B11 B12 2.1(6) . . . . ?
B3 C2 B6 C1 34.2(4) . . . . ?
B3 C2 B6 B5 -6.2(6) . . . . ?
B3 C2 B6 B10 -68.0(6) . . . . ?
B3 C2 B6 B11 -106.3(5) . . . . ?
B3 B8 B7 C2 -37.8(4) . . . . ?
B3 B8 B7 B11 -100.6(5) . . . . ?
B3 B8 B7 B12 -138.0(5) . . . . ?
B3 B8 B9 B4 -36.8(4) . . . . ?
B3 B8 B9 B5 0.3(6) . . . . ?
B3 B8 B9 B10 62.8(6) . . . . ?
B3 B8 B9 B12 101.3(5) . . . . ?
B3 B8 B12 B7 37.9(4) . . . . ?
B3 B8 B12 B10 -61.3(5) . . . . ?
B3 B8 B12 B11 1.3(6) . . . . ?
B3 B8 B12 B9 -99.6(5) . . . . ?
B3 B7 B11 C2 33.5(4) . . . . ?
B3 B7 B11 B10 -63.4(6) . . . . ?
B3 B7 B11 B6 0.6(6) . . . . ?
B3 B7 B11 B12 -102.5(5) . . . . ?
B3 B7 B12 B8 -38.3(5) . . . . ?
B3 B7 B12 B10 62.3(6) . . . . ?
B3 B7 B12 B11 100.3(5) . . . . ?
B3 B7 B12 B9 -0.7(7) . . . . ?
C11 C16 C17 Ir1 134.6(6) . . . . ?
C11 C16 C17 C18 -164.6(6) . . . . ?
C11 C16 C17 C12 11.5(10) . . . . ?
C5 N2 C7 Ir1 171.3(4) . . . . ?
C5 N2 C7 N1 1.1(6) . . . . ?
C5 N2 C4 C3 96.3(6) . . . . ?
C4 N2 C7 Ir1 -8.7(8) . . . . ?
C4 N2 C7 N1 -178.9(5) . . . . ?
C4 N2 C5 C6 179.3(6) . . . . ?
C6 N1 C7 Ir1 -170.7(4) . . . . ?
C6 N1 C7 N2 -1.1(6) . . . . ?
C3 C2 B3 C1 115.0(6) . . . . ?
C3 C2 B3 B4 155.7(5) . . . . ?
C3 C2 B3 B8 -141.7(5) . . . . ?
C3 C2 B3 B7 -104.1(5) . . . . ?
C3 C2 B7 B3 112.4(5) . . . . ?
C3 C2 B7 B8 151.2(5) . . . . ?
C3 C2 B7 B11 -105.5(5) . . . . ?
C3 C2 B7 B12 -144.2(5) . . . . ?
C3 C2 B11 B7 105.7(5) . . . . ?
C3 C2 B11 B10 -151.6(5) . . . . ?
C3 C2 B11 B6 -112.3(6) . . . . ?
C3 C2 B11 B12 144.8(5) . . . . ?
C3 C2 B6 C1 -115.4(5) . . . . ?
C3 C2 B6 B5 -155.9(5) . . . . ?
C3 C2 B6 B10 142.4(5) . . . . ?
C3 C2 B6 B11 104.0(5) . . . . ?
B8 B4 B5 C1 -101.3(5) . . . . ?
B8 B4 B5 B10 0.6(6) . . . . ?
B8 B4 B5 B6 -64.0(6) . . . . ?
B8 B4 B5 B9 38.1(4) . . . . ?
B8 B4 B3 C1 139.4(5) . . . . ?
B8 B4 B3 C2 98.2(5) . . . . ?
B8 B4 B3 B7 37.5(5) . . . . ?
B8 B4 B9 B5 -137.7(5) . . . . ?
B8 B4 B9 B10 -101.3(5) . . . . ?
B8 B4 B9 B12 -38.0(5) . . . . ?
B8 B3 B7 C2 136.3(4) . . . . ?
B8 B3 B7 B11 102.4(5) . . . . ?
B8 B3 B7 B12 38.7(5) . . . . ?
B8 B7 B11 C2 97.9(5) . . . . ?
B8 B7 B11 B10 1.1(7) . . . . ?
B8 B7 B11 B6 65.0(6) . . . . ?
B8 B7 B11 B12 -38.1(5) . . . . ?
B8 B7 B12 B10 100.6(5) . . . . ?
B8 B7 B12 B11 138.6(5) . . . . ?
B8 B7 B12 B9 37.5(5) . . . . ?
B8 B9 B12 B7 -37.0(5) . . . . ?
B8 B9 B12 B10 -136.9(5) . . . . ?
B8 B9 B12 B11 -99.7(5) . . . . ?
B7 C2 B3 C1 -140.9(4) . . . . ?
B7 C2 B3 B4 -100.2(5) . . . . ?
B7 C2 B3 B8 -37.5(4) . . . . ?
B7 C2 C3 C4 -167.8(5) . . . . ?
B7 C2 B11 B10 102.7(5) . . . . ?
B7 C2 B11 B6 142.0(5) . . . . ?
B7 C2 B11 B12 39.0(4) . . . . ?
B7 C2 B6 C1 104.1(5) . . . . ?
B7 C2 B6 B5 63.7(6) . . . . ?
B7 C2 B6 B10 2.0(6) . . . . ?
B7 C2 B6 B11 -36.4(5) . . . . ?
B7 B3 B8 B4 -136.9(5) . . . . ?
B7 B3 B8 B9 -100.1(5) . . . . ?
B7 B3 B8 B12 -37.4(4) . . . . ?
B7 B8 B9 B4 -100.6(5) . . . . ?
B7 B8 B9 B5 -63.5(6) . . . . ?
B7 B8 B9 B10 -1.0(7) . . . . ?
B7 B8 B9 B12 37.5(5) . . . . ?
B7 B8 B12 B10 -99.2(5) . . . . ?
B7 B8 B12 B11 -36.6(4) . . . . ?
B7 B8 B12 B9 -137.6(5) . . . . ?
B7 B11 B6 C1 -2.4(6) . . . . ?
B7 B11 B6 B5 -64.9(5) . . . . ?
B7 B11 B6 C2 33.4(4) . . . . ?
B7 B11 B6 B10 -102.1(5) . . . . ?
B7 B11 B12 B8 36.2(4) . . . . ?
B7 B11 B12 B10 136.8(5) . . . . ?
B7 B11 B12 B9 99.3(5) . . . . ?
B10 B5 B6 C1 -139.6(5) . . . . ?
B10 B5 B6 C2 -98.5(5) . . . . ?
B10 B5 B6 B11 -36.9(4) . . . . ?
B10 B5 B9 B4 138.7(4) . . . . ?
B10 B5 B9 B8 101.1(5) . . . . ?
B10 B5 B9 B12 37.2(4) . . . . ?
B10 B11 B6 C1 99.7(5) . . . . ?
B10 B11 B6 B5 37.2(4) . . . . ?
B10 B11 B6 C2 135.5(5) . . . . ?
B10 B11 B12 B8 -100.6(5) . . . . ?
B10 B11 B12 B7 -136.8(5) . . . . ?
B10 B11 B12 B9 -37.6(4) . . . . ?
B10 B9 B12 B8 136.9(5) . . . . ?
B10 B9 B12 B7 99.9(5) . . . . ?
B10 B9 B12 B11 37.3(4) . . . . ?
B11 C2 B3 C1 -104.5(5) . . . . ?
B11 C2 B3 B4 -63.8(6) . . . . ?
B11 C2 B3 B8 -1.2(6) . . . . ?
B11 C2 B3 B7 36.3(4) . . . . ?
B11 C2 C3 C4 123.8(5) . . . . ?
B11 C2 B7 B3 -142.1(4) . . . . ?
B11 C2 B7 B8 -103.3(5) . . . . ?
B11 C2 B7 B12 -38.7(4) . . . . ?
B11 C2 B6 C1 140.6(5) . . . . ?
B11 C2 B6 B5 100.1(5) . . . . ?
B11 C2 B6 B10 38.4(4) . . . . ?
B11 B7 B12 B8 -138.6(5) . . . . ?
B11 B7 B12 B10 -38.0(4) . . . . ?
B11 B7 B12 B9 -101.1(5) . . . . ?
B11 B10 B6 C1 -101.8(5) . . . . ?
B11 B10 B6 B5 -137.6(5) . . . . ?
B11 B10 B6 C2 -38.5(4) . . . . ?
B11 B10 B9 B4 65.0(6) . . . . ?
B11 B10 B9 B5 101.2(5) . . . . ?
B11 B10 B9 B8 1.6(6) . . . . ?
B11 B10 B9 B12 -37.1(4) . . . . ?
B11 B10 B12 B8 99.7(5) . . . . ?
B11 B10 B12 B7 38.0(4) . . . . ?
B11 B10 B12 B9 138.0(5) . . . . ?
B6 C1 B4 B5 -37.6(4) . . . . ?
B6 C1 B4 B3 100.2(5) . . . . ?
B6 C1 B4 B8 63.5(5) . . . . ?
B6 C1 B4 B9 -0.6(5) . . . . ?
B6 C1 B5 B4 138.4(5) . . . . ?
B6 C1 B5 B10 36.9(4) . . . . ?
B6 C1 B5 B9 101.5(5) . . . . ?
B6 C1 C2 B3 -143.8(5) . . . . ?
B6 C1 C2 C3 108.2(6) . . . . ?
B6 C1 C2 B7 -106.0(5) . . . . ?
B6 C1 C2 B11 -38.3(5) . . . . ?
B6 C1 B3 B4 -101.7(5) . . . . ?
B6 C1 B3 C2 31.5(4) . . . . ?
B6 C1 B3 B8 -65.1(5) . . . . ?
B6 C1 B3 B7 -2.9(6) . . . . ?
B6 B5 B10 B11 38.1(5) . . . . ?
B6 B5 B10 B9 138.1(5) . . . . ?
B6 B5 B10 B12 100.9(5) . . . . ?
B6 B5 B9 B4 100.6(5) . . . . ?
B6 B5 B9 B8 63.0(6) . . . . ?
B6 B5 B9 B10 -38.1(4) . . . . ?
B6 B5 B9 B12 -0.9(6) . . . . ?
B6 C2 B3 C1 -34.5(4) . . . . ?
B6 C2 B3 B4 6.2(6) . . . . ?
B6 C2 B3 B8 68.8(6) . . . . ?
B6 C2 B3 B7 106.3(5) . . . . ?
B6 C2 C3 C4 51.9(7) . . . . ?
B6 C2 B7 B3 -105.0(5) . . . . ?
B6 C2 B7 B8 -66.2(6) . . . . ?
B6 C2 B7 B11 37.1(5) . . . . ?
B6 C2 B7 B12 -1.7(6) . . . . ?
B6 C2 B11 B7 -142.0(5) . . . . ?
B6 C2 B11 B10 -39.3(5) . . . . ?
B6 C2 B11 B12 -103.0(5) . . . . ?
B6 B10 B11 C2 37.8(4) . . . . ?
B6 B10 B11 B7 99.4(5) . . . . ?
B6 B10 B11 B12 138.4(5) . . . . ?
B6 B10 B9 B4 1.2(6) . . . . ?
B6 B10 B9 B5 37.4(4) . . . . ?
B6 B10 B9 B8 -62.2(6) . . . . ?
B6 B10 B9 B12 -100.9(5) . . . . ?
B6 B10 B12 B8 62.3(6) . . . . ?
B6 B10 B12 B7 0.5(6) . . . . ?
B6 B10 B12 B11 -37.5(4) . . . . ?
B6 B10 B12 B9 100.5(5) . . . . ?
B6 B11 B12 B8 -62.7(5) . . . . ?
B6 B11 B12 B7 -98.9(5) . . . . ?
B6 B11 B12 B10 37.9(4) . . . . ?
B6 B11 B12 B9 0.3(6) . . . . ?
B9 B4 B5 C1 -139.3(4) . . . . ?
B9 B4 B5 B10 -37.5(4) . . . . ?
B9 B4 B5 B6 -102.0(5) . . . . ?
B9 B4 B3 C1 101.8(5) . . . . ?
B9 B4 B3 C2 60.7(6) . . . . ?
B9 B4 B3 B8 -37.5(5) . . . . ?
B9 B4 B3 B7 0.0(6) . . . . ?
B9 B4 B8 B3 138.4(5) . . . . ?
B9 B4 B8 B7 99.7(5) . . . . ?
B9 B4 B8 B12 37.0(4) . . . . ?
B9 B5 B10 B11 -100.0(5) . . . . ?
B9 B5 B10 B6 -138.1(5) . . . . ?
B9 B5 B10 B12 -37.1(4) . . . . ?
B9 B5 B6 C1 -101.5(5) . . . . ?
B9 B5 B6 C2 -60.5(6) . . . . ?
B9 B5 B6 B10 38.0(4) . . . . ?
B9 B5 B6 B11 1.1(6) . . . . ?
B9 B8 B7 C2 62.8(6) . . . . ?
B9 B8 B7 B3 100.6(5) . . . . ?
B9 B8 B7 B11 0.0(7) . . . . ?
B9 B8 B7 B12 -37.4(5) . . . . ?
B9 B8 B12 B7 137.6(5) . . . . ?
B9 B8 B12 B10 38.4(5) . . . . ?
B9 B8 B12 B11 101.0(5) . . . . ?
B9 B10 B11 C2 -63.2(6) . . . . ?
B9 B10 B11 B7 -1.6(6) . . . . ?
B9 B10 B11 B6 -101.1(5) . . . . ?
B9 B10 B11 B12 37.3(5) . . . . ?
B9 B10 B6 C1 -1.6(6) . . . . ?
B9 B10 B6 B5 -37.4(4) . . . . ?
B9 B10 B6 C2 61.7(5) . . . . ?
B9 B10 B6 B11 100.2(5) . . . . ?
B9 B10 B12 B8 -38.2(4) . . . . ?
B9 B10 B12 B7 -100.0(5) . . . . ?
B9 B10 B12 B11 -138.0(5) . . . . ?
B12 B8 B7 C2 100.1(5) . . . . ?
B12 B8 B7 B3 138.0(5) . . . . ?
B12 B8 B7 B11 37.3(5) . . . . ?
B12 B8 B9 B4 -138.0(5) . . . . ?
B12 B8 B9 B5 -101.0(5) . . . . ?
B12 B8 B9 B10 -38.4(5) . . . . ?
B12 B7 B11 C2 136.0(5) . . . . ?
B12 B7 B11 B10 39.1(5) . . . . ?
B12 B7 B11 B6 103.1(5) . . . . ?
B12 B10 B11 C2 -100.5(5) . . . . ?
B12 B10 B11 B7 -38.9(5) . . . . ?
B12 B10 B11 B6 -138.4(5) . . . . ?
B12 B10 B6 C1 -64.8(6) . . . . ?
B12 B10 B6 B5 -100.6(5) . . . . ?
B12 B10 B6 C2 -1.5(6) . . . . ?
B12 B10 B6 B11 37.0(4) . . . . ?
B12 B10 B9 B4 102.1(5) . . . . ?
B12 B10 B9 B5 138.3(5) . . . . ?
B12 B10 B9 B8 38.7(5) . . . . ?
B12 B11 B6 C1 61.6(5) . . . . ?
B12 B11 B6 B5 -0.9(6) . . . . ?
B12 B11 B6 C2 97.4(5) . . . . ?
B12 B11 B6 B10 -38.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 -9 2 0.0415 -6.6112 -9.1936 2.0656 -0.8943 -0.4240 -0.1432
9 -11 -6 0.1073 9.0766 -10.7787 -6.2500 -0.2674 0.3455 0.8995
-5 14 5 0.1233 -4.9274 14.0647 4.5913 0.6699 -0.1045 -0.7350
7 0 -16 0.1077 7.3978 0.0938 -16.3676 0.4664 -0.0615 0.8824
1 5 -20 0.0991 0.6072 4.8995 -20.0996 0.5322 -0.6261 0.5698
-10 8 -8 0.0623 -10.0092 7.6286 -7.5909 0.1520 -0.9015 -0.4053
-8 0 16 0.1154 -7.6507 0.1424 16.0090 -0.4582 0.0332 -0.8882
-6 -9 8 0.0478 -5.9976 -8.9791 7.9810 -0.9098 -0.1776 -0.3159
6 9 -9 0.0689 5.9976 8.9790 -8.9798 0.9191 0.1432 0.3490
-2 7 17 0.1239 -1.9919 6.9977 16.9764 0.2156 0.4852 -0.8306
8 -11 10 0.0545 7.9836 -11.0020 9.9994 -0.4788 0.8299 0.3167
1 13 -12 0.0445 1.0062 12.9835 -11.9835 1.0007 -0.2784 0.1159
-1 -12 13 0.0235 -1.0055 -11.9845 12.9823 -0.9448 0.3179 -0.1742

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT971_7b                  
;
PROBLEM: Check Calcd Residual Density  0.81A From     Ir1       4.34 eA-3  
RESPONSE: Electron density has been checked and cannot be reasonably modelled as anything else.
;
_vrf_PLAT973_7b                  
;
PROBLEM: Check Calcd Positive Residual Density on     Ir1       2.01 eA-3  
RESPONSE: Electron density has been checked and cannot be reasonably modelled as anything else.
;
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1481057'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H23 B10 N2, Br'
_chemical_formula_sum            'C9 H23 B10 Br N2'
_chemical_formula_weight         347.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H184 B80 Br8 N16'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.9043(3)
_cell_length_b                   26.6028(7)
_cell_length_c                   10.8820(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3446.19(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    120.01(15)
_cell_measurement_theta_max      72.0830
_cell_measurement_theta_min      4.0720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9215
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.642
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00   89.00   1.0000    9.1500
omega____ theta____ kappa____ phi______ frames
    -       40.7934   65.0000  -92.2874 77

#__ type_ start__ end____ width___ exp.time_
  2 omega   79.00  139.00   1.0000   36.6000
omega____ theta____ kappa____ phi______ frames
    -      104.4397   45.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   49.00   76.00   1.0000   36.6000
omega____ theta____ kappa____ phi______ frames
    -      104.4397  -64.0000  131.0004 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   52.00  106.00   1.0000   36.6000
omega____ theta____ kappa____ phi______ frames
    -      104.4397  -65.0000  121.9244 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00  106.00   1.0000   36.6000
omega____ theta____ kappa____ phi______ frames
    -      104.4397  -15.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00   91.00   1.0000   36.6000
omega____ theta____ kappa____ phi______ frames
    -      104.4397  -65.0000 -171.0353 48

#__ type_ start__ end____ width___ exp.time_
  7 omega    8.00   34.00   1.0000    9.1500
omega____ theta____ kappa____ phi______ frames
    -      -40.7934   37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   32.00   1.0000    9.1500
omega____ theta____ kappa____ phi______ frames
    -      -40.7934   57.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega  -47.00    1.00   1.0000    9.1500
omega____ theta____ kappa____ phi______ frames
    -      -40.7934   37.0000 -180.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0142398000
_diffrn_orient_matrix_UB_12      0.0569914000
_diffrn_orient_matrix_UB_13      0.0193268000
_diffrn_orient_matrix_UB_21      0.1282832000
_diffrn_orient_matrix_UB_22      -0.0068651000
_diffrn_orient_matrix_UB_23      0.0082621000
_diffrn_orient_matrix_UB_31      0.0095152000
_diffrn_orient_matrix_UB_32      0.0074278000
_diffrn_orient_matrix_UB_33      -0.1400597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2398
_reflns_number_total             3313
_reflns_odcompleteness_completeness 98.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+2.6467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8A), B9(H9), B10(H10), B11(H11),
  B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.69205(19) 0.14369(9) 0.4399(2) 0.0157(5) Uani 1 1 d . . . . .
C1 C 0.7323(3) 0.37966(12) 0.2287(3) 0.0258(7) Uani 1 1 d . . . . .
H1A H 0.8054 0.3650 0.2186 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.7229 0.4066 0.1709 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.6758 0.3545 0.2145 0.039 Uiso 1 1 calc GR . . . .
N2 N 0.7463(2) 0.21675(9) 0.5006(2) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.7207(2) 0.39985(11) 0.3578(3) 0.0177(6) Uani 1 1 d . . . . .
C3 C 0.7191(2) 0.35851(11) 0.4726(2) 0.0162(6) Uani 1 1 d . . . . .
B3 B 0.8364(3) 0.39576(13) 0.4519(3) 0.0190(7) Uani 1 1 d . . . . .
H3 H 0.9188 0.3814 0.4226 0.023 Uiso 1 1 calc R . . . .
C4 C 0.7290(2) 0.30361(11) 0.4356(3) 0.0177(6) Uani 1 1 d . . . . .
H4A H 0.7935 0.2996 0.3821 0.021 Uiso 1 1 calc R . . . .
H4B H 0.6626 0.2940 0.3896 0.021 Uiso 1 1 calc R . . . .
B4 B 0.7844(3) 0.45458(13) 0.4008(3) 0.0212(7) Uani 1 1 d . . . . .
H4 H 0.8334 0.4787 0.3386 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7417(3) 0.26867(10) 0.5457(3) 0.0196(6) Uani 1 1 d . . . . .
H5A H 0.8100 0.2767 0.5903 0.024 Uiso 1 1 calc R . . . .
H5B H 0.6785 0.2728 0.6011 0.024 Uiso 1 1 calc R . . . .
B5 B 0.6353(3) 0.45022(13) 0.3888(3) 0.0203(7) Uani 1 1 d . . . . .
H5 H 0.5885 0.4715 0.3191 0.024 Uiso 1 1 calc R . . . .
C6 C 0.8404(2) 0.19231(12) 0.4565(3) 0.0205(6) Uani 1 1 d . . . . .
H6 H 0.9131 0.2050 0.4536 0.025 Uiso 1 1 calc R . . . .
B6 B 0.5948(3) 0.38878(13) 0.4318(3) 0.0175(7) Uani 1 1 d . . . . .
H6A H 0.5222 0.3700 0.3895 0.021 Uiso 1 1 calc R . . . .
C7 C 0.8065(2) 0.14646(12) 0.4184(3) 0.0199(6) Uani 1 1 d . . . . .
H7 H 0.8514 0.1215 0.3844 0.024 Uiso 1 1 calc R . . . .
B7 B 0.7816(3) 0.38355(13) 0.6005(3) 0.0189(7) Uani 1 1 d . . . . .
H7A H 0.8288 0.3614 0.6686 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6579(2) 0.18646(12) 0.4887(3) 0.0173(6) Uani 1 1 d . . . . .
H8 H 0.5845 0.1941 0.5111 0.021 Uiso 1 1 calc R . . . .
B8 B 0.8225(3) 0.44562(13) 0.5581(3) 0.0210(7) Uani 1 1 d . . . . .
H8A H 0.8961 0.4642 0.5992 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6191(3) 0.10054(12) 0.4146(3) 0.0223(6) Uani 1 1 d . . . . .
H9A H 0.6009 0.0839 0.4903 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.6574 0.0775 0.3612 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.5514 0.1119 0.3757 0.033 Uiso 1 1 calc GR . . . .
B9 B 0.6974(3) 0.47959(14) 0.5192(3) 0.0198(7) Uani 1 1 d . . . . .
H9 H 0.6903 0.5203 0.5352 0.024 Uiso 1 1 calc R . . . .
B10 B 0.5797(3) 0.43820(14) 0.5380(3) 0.0198(7) Uani 1 1 d . . . . .
H10 H 0.4964 0.4520 0.5663 0.024 Uiso 1 1 calc R . . . .
B11 B 0.6319(3) 0.37908(13) 0.5882(3) 0.0187(7) Uani 1 1 d . . . . .
H11 H 0.5828 0.3541 0.6481 0.022 Uiso 1 1 calc R . . . .
B12 B 0.6951(3) 0.43563(13) 0.6424(3) 0.0199(7) Uani 1 1 d . . . . .
H12 H 0.6865 0.4479 0.7385 0.024 Uiso 1 1 calc R . . . .
Br1 Br 0.5000 0.22014(2) 0.7500 0.02083(12) Uani 1 2 d S T P . .
Br2 Br 0.5000 0.23652(2) 0.2500 0.02660(13) Uani 1 2 d S T 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
N1 C7 1.384(4) . ?
N1 C8 1.320(4) . ?
N1 C9 1.465(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.511(4) . ?
N2 C5 1.467(4) . ?
N2 C6 1.381(4) . ?
N2 C8 1.331(4) . ?
C2 C3 1.664(4) . ?
C2 B3 1.719(4) . ?
C2 B4 1.707(4) . ?
C2 B5 1.715(4) . ?
C2 B6 1.727(4) . ?
C3 B3 1.727(4) . ?
C3 C4 1.520(4) . ?
C3 B6 1.742(4) . ?
C3 B7 1.714(4) . ?
C3 B11 1.720(4) . ?
B3 H3 1.1000 . ?
B3 B4 1.772(5) . ?
B3 B7 1.773(5) . ?
B3 B8 1.767(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.524(4) . ?
B4 H4 1.1000 . ?
B4 B5 1.784(5) . ?
B4 B8 1.786(5) . ?
B4 B9 1.782(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
B5 H5 1.1000 . ?
B5 B6 1.767(5) . ?
B5 B9 1.780(5) . ?
B5 B10 1.782(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.350(4) . ?
B6 H6A 1.1000 . ?
B6 B10 1.760(5) . ?
B6 B11 1.776(5) . ?
C7 H7 0.9300 . ?
B7 H7A 1.1000 . ?
B7 B8 1.782(5) . ?
B7 B11 1.792(5) . ?
B7 B12 1.785(5) . ?
C8 H8 0.9300 . ?
B8 H8A 1.1000 . ?
B8 B9 1.793(5) . ?
B8 B12 1.792(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
B9 H9 1.1000 . ?
B9 B10 1.794(5) . ?
B9 B12 1.779(5) . ?
B10 H10 1.1000 . ?
B10 B11 1.777(5) . ?
B10 B12 1.785(5) . ?
B11 H11 1.1000 . ?
B11 B12 1.783(5) . ?
B12 H12 1.1000 . ?

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
C7 N1 C9 126.4(3) . . ?
C8 N1 C7 109.0(2) . . ?
C8 N1 C9 124.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C6 N2 C5 126.1(3) . . ?
C8 N2 C5 125.0(3) . . ?
C8 N2 C6 108.8(2) . . ?
C1 C2 C3 117.6(2) . . ?
C1 C2 B3 117.3(3) . . ?
C1 C2 B4 121.2(3) . . ?
C1 C2 B5 121.0(2) . . ?
C1 C2 B6 116.9(3) . . ?
C3 C2 B3 61.37(18) . . ?
C3 C2 B4 111.3(2) . . ?
C3 C2 B5 111.2(2) . . ?
C3 C2 B6 61.78(18) . . ?
B3 C2 B6 114.0(2) . . ?
B4 C2 B3 62.29(19) . . ?
B4 C2 B5 62.8(2) . . ?
B4 C2 B6 113.8(2) . . ?
B5 C2 B3 114.0(2) . . ?
B5 C2 B6 61.78(19) . . ?
C2 C3 B3 60.90(18) . . ?
C2 C3 B6 60.89(17) . . ?
C2 C3 B7 110.3(2) . . ?
C2 C3 B11 110.2(2) . . ?
B3 C3 B6 112.9(2) . . ?
C4 C3 C2 115.8(2) . . ?
C4 C3 B3 117.0(2) . . ?
C4 C3 B6 116.3(2) . . ?
C4 C3 B7 123.7(2) . . ?
C4 C3 B11 123.1(2) . . ?
B7 C3 B3 62.04(19) . . ?
B7 C3 B6 113.3(2) . . ?
B7 C3 B11 62.91(19) . . ?
B11 C3 B3 113.6(2) . . ?
B11 C3 B6 61.74(18) . . ?
C2 B3 C3 57.73(17) . . ?
C2 B3 H3 124.3 . . ?
C2 B3 B4 58.52(18) . . ?
C2 B3 B7 105.1(2) . . ?
C2 B3 B8 105.5(2) . . ?
C3 B3 H3 124.1 . . ?
C3 B3 B4 105.4(2) . . ?
C3 B3 B7 58.61(17) . . ?
C3 B3 B8 105.7(2) . . ?
B4 B3 H3 121.8 . . ?
B4 B3 B7 108.6(2) . . ?
B7 B3 H3 121.9 . . ?
B8 B3 H3 122.2 . . ?
B8 B3 B4 60.6(2) . . ?
B8 B3 B7 60.46(19) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C3 C4 C5 112.7(2) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C2 B4 B3 59.19(18) . . ?
C2 B4 H4 124.4 . . ?
C2 B4 B5 58.82(19) . . ?
C2 B4 B8 105.2(2) . . ?
C2 B4 B9 105.0(2) . . ?
B3 B4 H4 121.6 . . ?
B3 B4 B5 108.2(2) . . ?
B3 B4 B8 59.5(2) . . ?
B3 B4 B9 107.8(3) . . ?
B5 B4 H4 121.4 . . ?
B5 B4 B8 108.3(2) . . ?
B8 B4 H4 122.2 . . ?
B9 B4 H4 122.4 . . ?
B9 B4 B5 59.9(2) . . ?
B9 B4 B8 60.32(19) . . ?
N2 C5 C4 108.3(2) . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C2 B5 B4 58.36(18) . . ?
C2 B5 H5 124.6 . . ?
C2 B5 B6 59.43(18) . . ?
C2 B5 B9 104.7(2) . . ?
C2 B5 B10 105.0(2) . . ?
B4 B5 H5 121.4 . . ?
B6 B5 B4 108.2(2) . . ?
B6 B5 H5 121.4 . . ?
B6 B5 B9 108.0(2) . . ?
B6 B5 B10 59.4(2) . . ?
B9 B5 B4 60.01(19) . . ?
B9 B5 H5 122.3 . . ?
B9 B5 B10 60.5(2) . . ?
B10 B5 B4 108.4(2) . . ?
B10 B5 H5 122.2 . . ?
N2 C6 H6 126.6 . . ?
C7 C6 N2 106.8(2) . . ?
C7 C6 H6 126.6 . . ?
C2 B6 C3 57.33(17) . . ?
C2 B6 B5 58.79(18) . . ?
C2 B6 H6A 124.4 . . ?
C2 B6 B10 105.5(2) . . ?
C2 B6 B11 104.8(2) . . ?
C3 B6 B5 105.2(2) . . ?
C3 B6 H6A 124.4 . . ?
C3 B6 B10 105.4(2) . . ?
C3 B6 B11 58.54(17) . . ?
B5 B6 H6A 121.6 . . ?
B5 B6 B11 108.7(2) . . ?
B10 B6 B5 60.7(2) . . ?
B10 B6 H6A 122.3 . . ?
B10 B6 B11 60.33(18) . . ?
B11 B6 H6A 122.0 . . ?
N1 C7 H7 126.6 . . ?
C6 C7 N1 106.9(3) . . ?
C6 C7 H7 126.6 . . ?
C3 B7 B3 59.34(18) . . ?
C3 B7 H7A 124.2 . . ?
C3 B7 B8 105.6(2) . . ?
C3 B7 B11 58.73(18) . . ?
C3 B7 B12 105.0(2) . . ?
B3 B7 H7A 121.6 . . ?
B3 B7 B8 59.6(2) . . ?
B3 B7 B11 108.0(2) . . ?
B3 B7 B12 107.6(2) . . ?
B8 B7 H7A 122.0 . . ?
B8 B7 B11 108.3(2) . . ?
B8 B7 B12 60.31(19) . . ?
B11 B7 H7A 121.5 . . ?
B12 B7 H7A 122.5 . . ?
B12 B7 B11 59.78(19) . . ?
N1 C8 N2 108.5(2) . . ?
N1 C8 H8 125.7 . . ?
N2 C8 H8 125.7 . . ?
B3 B8 B4 59.83(19) . . ?
B3 B8 B7 60.0(2) . . ?
B3 B8 H8A 121.9 . . ?
B3 B8 B9 107.6(2) . . ?
B3 B8 B12 107.6(2) . . ?
B4 B8 H8A 122.1 . . ?
B4 B8 B9 59.73(18) . . ?
B4 B8 B12 107.2(2) . . ?
B7 B8 B4 107.6(2) . . ?
B7 B8 H8A 121.8 . . ?
B7 B8 B9 107.5(2) . . ?
B7 B8 B12 59.93(19) . . ?
B9 B8 H8A 122.1 . . ?
B12 B8 H8A 122.1 . . ?
B12 B8 B9 59.51(19) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B4 B9 B8 60.0(2) . . ?
B4 B9 H9 121.8 . . ?
B4 B9 B10 107.9(2) . . ?
B5 B9 B4 60.09(19) . . ?
B5 B9 B8 108.2(2) . . ?
B5 B9 H9 121.8 . . ?
B5 B9 B10 59.83(19) . . ?
B8 B9 H9 121.5 . . ?
B8 B9 B10 108.2(2) . . ?
B10 B9 H9 121.8 . . ?
B12 B9 B4 107.9(2) . . ?
B12 B9 B5 107.8(2) . . ?
B12 B9 B8 60.2(2) . . ?
B12 B9 H9 121.8 . . ?
B12 B9 B10 59.93(19) . . ?
B5 B10 B9 59.70(19) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B12 107.5(2) . . ?
B6 B10 B5 59.86(19) . . ?
B6 B10 B9 107.7(2) . . ?
B6 B10 H10 121.6 . . ?
B6 B10 B11 60.30(19) . . ?
B6 B10 B12 108.1(2) . . ?
B9 B10 H10 122.1 . . ?
B11 B10 B5 108.0(2) . . ?
B11 B10 B9 107.8(2) . . ?
B11 B10 H10 121.6 . . ?
B11 B10 B12 60.08(19) . . ?
B12 B10 B9 59.63(19) . . ?
B12 B10 H10 121.9 . . ?
C3 B11 B6 59.72(17) . . ?
C3 B11 B7 58.37(17) . . ?
C3 B11 B10 105.5(2) . . ?
C3 B11 H11 124.2 . . ?
C3 B11 B12 104.8(2) . . ?
B6 B11 B7 108.0(2) . . ?
B6 B11 B10 59.37(19) . . ?
B6 B11 H11 121.6 . . ?
B6 B11 B12 107.4(2) . . ?
B7 B11 H11 121.6 . . ?
B10 B11 B7 108.2(2) . . ?
B10 B11 H11 122.2 . . ?
B10 B11 B12 60.2(2) . . ?
B12 B11 B7 59.92(19) . . ?
B12 B11 H11 122.6 . . ?
B7 B12 B8 59.76(19) . . ?
B7 B12 H12 121.8 . . ?
B8 B12 H12 121.5 . . ?
B9 B12 B7 108.0(2) . . ?
B9 B12 B8 60.3(2) . . ?
B9 B12 B10 60.4(2) . . ?
B9 B12 B11 108.1(2) . . ?
B9 B12 H12 121.5 . . ?
B10 B12 B7 108.2(2) . . ?
B10 B12 B8 108.7(2) . . ?
B10 B12 H12 121.4 . . ?
B11 B12 B7 60.29(19) . . ?
B11 B12 B8 108.2(2) . . ?
B11 B12 B10 59.75(19) . . ?
B11 B12 H12 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 B3 107.7(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 B6 -107.3(3) . . . . ?
C1 C2 C3 B7 146.6(3) . . . . ?
C1 C2 C3 B11 -145.8(3) . . . . ?
C1 C2 B3 C3 -108.3(3) . . . . ?
C1 C2 B3 B4 112.8(3) . . . . ?
C1 C2 B3 B7 -144.3(3) . . . . ?
C1 C2 B3 B8 152.7(3) . . . . ?
C1 C2 B4 B3 -106.7(3) . . . . ?
C1 C2 B4 B5 111.4(3) . . . . ?
C1 C2 B4 B8 -146.1(3) . . . . ?
C1 C2 B4 B9 151.2(3) . . . . ?
C1 C2 B5 B4 -111.7(3) . . . . ?
C1 C2 B5 B6 106.0(3) . . . . ?
C1 C2 B5 B9 -151.5(3) . . . . ?
C1 C2 B5 B10 145.7(3) . . . . ?
C1 C2 B6 C3 108.6(3) . . . . ?
C1 C2 B6 B5 -112.5(3) . . . . ?
C1 C2 B6 B10 -152.9(2) . . . . ?
C1 C2 B6 B11 144.4(3) . . . . ?
N2 C6 C7 N1 0.1(3) . . . . ?
C2 C3 B3 B4 35.5(2) . . . . ?
C2 C3 B3 B7 138.2(2) . . . . ?
C2 C3 B3 B8 98.7(3) . . . . ?
C2 C3 C4 C5 172.8(2) . . . . ?
C2 C3 B6 B5 -35.6(2) . . . . ?
C2 C3 B6 B10 -98.8(3) . . . . ?
C2 C3 B6 B11 -138.4(2) . . . . ?
C2 C3 B7 B3 -38.4(2) . . . . ?
C2 C3 B7 B8 0.7(3) . . . . ?
C2 C3 B7 B11 103.0(2) . . . . ?
C2 C3 B7 B12 63.5(3) . . . . ?
C2 C3 B11 B6 38.1(2) . . . . ?
C2 C3 B11 B7 -103.2(2) . . . . ?
C2 C3 B11 B10 -1.1(3) . . . . ?
C2 C3 B11 B12 -63.7(3) . . . . ?
C2 B3 B4 B5 33.8(2) . . . . ?
C2 B3 B4 B8 134.7(2) . . . . ?
C2 B3 B4 B9 97.1(3) . . . . ?
C2 B3 B7 C3 35.7(2) . . . . ?
C2 B3 B7 B8 -99.5(3) . . . . ?
C2 B3 B7 B11 1.5(3) . . . . ?
C2 B3 B7 B12 -61.6(3) . . . . ?
C2 B3 B8 B4 -38.9(2) . . . . ?
C2 B3 B8 B7 98.8(2) . . . . ?
C2 B3 B8 B9 -1.7(3) . . . . ?
C2 B3 B8 B12 61.1(3) . . . . ?
C2 B4 B5 B6 33.7(2) . . . . ?
C2 B4 B5 B9 134.4(3) . . . . ?
C2 B4 B5 B10 96.7(3) . . . . ?
C2 B4 B8 B3 39.2(2) . . . . ?
C2 B4 B8 B7 1.6(3) . . . . ?
C2 B4 B8 B9 -98.8(3) . . . . ?
C2 B4 B8 B12 -61.5(3) . . . . ?
C2 B4 B9 B5 -39.3(2) . . . . ?
C2 B4 B9 B8 99.2(3) . . . . ?
C2 B4 B9 B10 -1.9(3) . . . . ?
C2 B4 B9 B12 61.4(3) . . . . ?
C2 B5 B6 C3 35.0(2) . . . . ?
C2 B5 B6 B10 134.3(2) . . . . ?
C2 B5 B6 B11 96.4(2) . . . . ?
C2 B5 B9 B4 39.0(2) . . . . ?
C2 B5 B9 B8 1.8(3) . . . . ?
C2 B5 B9 B10 -99.2(2) . . . . ?
C2 B5 B9 B12 -61.9(3) . . . . ?
C2 B5 B10 B6 -39.6(2) . . . . ?
C2 B5 B10 B9 98.6(2) . . . . ?
C2 B5 B10 B11 -1.9(3) . . . . ?
C2 B5 B10 B12 61.5(3) . . . . ?
C2 B6 B10 B5 39.4(2) . . . . ?
C2 B6 B10 B9 2.3(3) . . . . ?
C2 B6 B10 B11 -98.5(2) . . . . ?
C2 B6 B10 B12 -60.7(3) . . . . ?
C2 B6 B11 C3 -35.3(2) . . . . ?
C2 B6 B11 B7 -1.2(3) . . . . ?
C2 B6 B11 B10 99.7(2) . . . . ?
C2 B6 B11 B12 62.0(3) . . . . ?
C3 C2 B3 B4 -139.0(2) . . . . ?
C3 C2 B3 B7 -36.1(2) . . . . ?
C3 C2 B3 B8 -99.0(2) . . . . ?
C3 C2 B4 B3 38.2(2) . . . . ?
C3 C2 B4 B5 -103.7(2) . . . . ?
C3 C2 B4 B8 -1.2(3) . . . . ?
C3 C2 B4 B9 -63.9(3) . . . . ?
C3 C2 B5 B4 103.8(3) . . . . ?
C3 C2 B5 B6 -38.4(2) . . . . ?
C3 C2 B5 B9 64.0(3) . . . . ?
C3 C2 B5 B10 1.2(3) . . . . ?
C3 C2 B6 B5 138.9(2) . . . . ?
C3 C2 B6 B10 98.6(2) . . . . ?
C3 C2 B6 B11 35.8(2) . . . . ?
C3 B3 B4 C2 -35.1(2) . . . . ?
C3 B3 B4 B5 -1.3(3) . . . . ?
C3 B3 B4 B8 99.6(2) . . . . ?
C3 B3 B4 B9 62.0(3) . . . . ?
C3 B3 B7 B8 -135.2(2) . . . . ?
C3 B3 B7 B11 -34.2(2) . . . . ?
C3 B3 B7 B12 -97.3(2) . . . . ?
C3 B3 B8 B4 -99.1(2) . . . . ?
C3 B3 B8 B7 38.7(2) . . . . ?
C3 B3 B8 B9 -61.8(3) . . . . ?
C3 B3 B8 B12 0.9(3) . . . . ?
C3 C4 C5 N2 177.9(2) . . . . ?
C3 B6 B10 B5 99.1(2) . . . . ?
C3 B6 B10 B9 62.0(3) . . . . ?
C3 B6 B10 B11 -38.8(2) . . . . ?
C3 B6 B10 B12 -1.0(3) . . . . ?
C3 B6 B11 B7 34.0(2) . . . . ?
C3 B6 B11 B10 134.9(2) . . . . ?
C3 B6 B11 B12 97.3(2) . . . . ?
C3 B7 B8 B3 -39.0(2) . . . . ?
C3 B7 B8 B4 -1.4(3) . . . . ?
C3 B7 B8 B9 61.5(3) . . . . ?
C3 B7 B8 B12 98.6(2) . . . . ?
C3 B7 B11 B6 -34.6(2) . . . . ?
C3 B7 B11 B10 -97.4(3) . . . . ?
C3 B7 B11 B12 -134.7(3) . . . . ?
C3 B7 B12 B8 -99.6(2) . . . . ?
C3 B7 B12 B9 -62.1(3) . . . . ?
C3 B7 B12 B10 1.8(3) . . . . ?
C3 B7 B12 B11 39.0(2) . . . . ?
C3 B11 B12 B7 -38.7(2) . . . . ?
C3 B11 B12 B8 -1.7(3) . . . . ?
C3 B11 B12 B9 62.1(3) . . . . ?
C3 B11 B12 B10 99.7(2) . . . . ?
B3 C2 C3 C4 -107.9(3) . . . . ?
B3 C2 C3 B6 145.0(2) . . . . ?
B3 C2 C3 B7 38.9(2) . . . . ?
B3 C2 C3 B11 106.5(2) . . . . ?
B3 C2 B4 B5 -141.9(3) . . . . ?
B3 C2 B4 B8 -39.4(2) . . . . ?
B3 C2 B4 B9 -102.1(3) . . . . ?
B3 C2 B5 B4 36.8(2) . . . . ?
B3 C2 B5 B6 -105.4(3) . . . . ?
B3 C2 B5 B9 -3.0(3) . . . . ?
B3 C2 B5 B10 -65.8(3) . . . . ?
B3 C2 B6 C3 -33.5(2) . . . . ?
B3 C2 B6 B5 105.5(3) . . . . ?
B3 C2 B6 B10 65.1(3) . . . . ?
B3 C2 B6 B11 2.4(3) . . . . ?
B3 C3 C4 C5 103.8(3) . . . . ?
B3 C3 B6 C2 33.0(2) . . . . ?
B3 C3 B6 B5 -2.7(3) . . . . ?
B3 C3 B6 B10 -65.8(3) . . . . ?
B3 C3 B6 B11 -105.5(3) . . . . ?
B3 C3 B7 B8 39.1(2) . . . . ?
B3 C3 B7 B11 141.3(2) . . . . ?
B3 C3 B7 B12 101.9(3) . . . . ?
B3 C3 B11 B6 104.3(3) . . . . ?
B3 C3 B11 B7 -37.0(2) . . . . ?
B3 C3 B11 B10 65.1(3) . . . . ?
B3 C3 B11 B12 2.5(3) . . . . ?
B3 B4 B5 C2 -34.0(2) . . . . ?
B3 B4 B5 B6 -0.2(3) . . . . ?
B3 B4 B5 B9 100.4(3) . . . . ?
B3 B4 B5 B10 62.7(3) . . . . ?
B3 B4 B8 B7 -37.6(2) . . . . ?
B3 B4 B8 B9 -138.0(3) . . . . ?
B3 B4 B8 B12 -100.7(3) . . . . ?
B3 B4 B9 B5 -101.2(3) . . . . ?
B3 B4 B9 B8 37.3(2) . . . . ?
B3 B4 B9 B10 -63.9(3) . . . . ?
B3 B4 B9 B12 -0.5(3) . . . . ?
B3 B7 B8 B4 37.6(2) . . . . ?
B3 B7 B8 B9 100.5(2) . . . . ?
B3 B7 B8 B12 137.6(2) . . . . ?
B3 B7 B11 C3 34.4(2) . . . . ?
B3 B7 B11 B6 -0.2(3) . . . . ?
B3 B7 B11 B10 -63.0(3) . . . . ?
B3 B7 B11 B12 -100.3(3) . . . . ?
B3 B7 B12 B8 -37.6(2) . . . . ?
B3 B7 B12 B9 -0.1(3) . . . . ?
B3 B7 B12 B10 63.9(3) . . . . ?
B3 B7 B12 B11 101.0(2) . . . . ?
B3 B8 B9 B4 -37.3(2) . . . . ?
B3 B8 B9 B5 -0.1(3) . . . . ?
B3 B8 B9 B10 63.2(3) . . . . ?
B3 B8 B9 B12 100.5(3) . . . . ?
B3 B8 B12 B7 37.7(2) . . . . ?
B3 B8 B12 B9 -100.4(3) . . . . ?
B3 B8 B12 B10 -62.8(3) . . . . ?
B3 B8 B12 B11 0.5(3) . . . . ?
C4 C3 B3 C2 106.0(3) . . . . ?
C4 C3 B3 B4 141.5(3) . . . . ?
C4 C3 B3 B7 -115.8(3) . . . . ?
C4 C3 B3 B8 -155.3(2) . . . . ?
C4 C3 B6 C2 -106.3(3) . . . . ?
C4 C3 B6 B5 -142.0(2) . . . . ?
C4 C3 B6 B10 154.9(2) . . . . ?
C4 C3 B6 B11 115.2(3) . . . . ?
C4 C3 B7 B3 105.3(3) . . . . ?
C4 C3 B7 B8 144.4(3) . . . . ?
C4 C3 B7 B11 -113.3(3) . . . . ?
C4 C3 B7 B12 -152.8(3) . . . . ?
C4 C3 B11 B6 -104.5(3) . . . . ?
C4 C3 B11 B7 114.2(3) . . . . ?
C4 C3 B11 B10 -143.7(3) . . . . ?
C4 C3 B11 B12 153.7(2) . . . . ?
B4 C2 C3 B3 -38.6(2) . . . . ?
B4 C2 C3 C4 -146.5(2) . . . . ?
B4 C2 C3 B6 106.4(3) . . . . ?
B4 C2 C3 B7 0.3(3) . . . . ?
B4 C2 C3 B11 67.9(3) . . . . ?
B4 C2 B3 C3 139.0(2) . . . . ?
B4 C2 B3 B7 102.9(3) . . . . ?
B4 C2 B3 B8 40.0(2) . . . . ?
B4 C2 B5 B6 -142.2(2) . . . . ?
B4 C2 B5 B9 -39.8(2) . . . . ?
B4 C2 B5 B10 -102.6(3) . . . . ?
B4 C2 B6 C3 -102.4(3) . . . . ?
B4 C2 B6 B5 36.6(2) . . . . ?
B4 C2 B6 B10 -3.8(3) . . . . ?
B4 C2 B6 B11 -66.5(3) . . . . ?
B4 B3 B7 C3 97.0(2) . . . . ?
B4 B3 B7 B8 -38.2(2) . . . . ?
B4 B3 B7 B11 62.9(3) . . . . ?
B4 B3 B7 B12 -0.3(3) . . . . ?
B4 B3 B8 B7 137.8(2) . . . . ?
B4 B3 B8 B9 37.3(2) . . . . ?
B4 B3 B8 B12 100.0(2) . . . . ?
B4 B5 B6 C2 -33.3(2) . . . . ?
B4 B5 B6 C3 1.7(3) . . . . ?
B4 B5 B6 B10 101.0(3) . . . . ?
B4 B5 B6 B11 63.1(3) . . . . ?
B4 B5 B9 B8 -37.2(2) . . . . ?
B4 B5 B9 B10 -138.2(3) . . . . ?
B4 B5 B9 B12 -100.9(3) . . . . ?
B4 B5 B10 B6 -100.7(3) . . . . ?
B4 B5 B10 B9 37.5(2) . . . . ?
B4 B5 B10 B11 -63.0(3) . . . . ?
B4 B5 B10 B12 0.4(3) . . . . ?
B4 B8 B9 B5 37.3(2) . . . . ?
B4 B8 B9 B10 100.6(3) . . . . ?
B4 B8 B9 B12 137.8(3) . . . . ?
B4 B8 B12 B7 100.8(3) . . . . ?
B4 B8 B12 B9 -37.4(2) . . . . ?
B4 B8 B12 B10 0.2(3) . . . . ?
B4 B8 B12 B11 63.5(3) . . . . ?
B4 B9 B10 B5 -37.4(2) . . . . ?
B4 B9 B10 B6 -0.2(3) . . . . ?
B4 B9 B10 B11 63.4(3) . . . . ?
B4 B9 B10 B12 100.8(3) . . . . ?
B4 B9 B12 B7 0.4(3) . . . . ?
B4 B9 B12 B8 37.7(2) . . . . ?
B4 B9 B12 B10 -100.7(3) . . . . ?
B4 B9 B12 B11 -63.4(3) . . . . ?
C5 N2 C6 C7 -176.6(3) . . . . ?
C5 N2 C8 N1 176.8(3) . . . . ?
B5 C2 C3 B3 -106.6(3) . . . . ?
B5 C2 C3 C4 145.5(2) . . . . ?
B5 C2 C3 B6 38.4(2) . . . . ?
B5 C2 C3 B7 -67.7(3) . . . . ?
B5 C2 C3 B11 -0.1(3) . . . . ?
B5 C2 B3 C3 102.0(3) . . . . ?
B5 C2 B3 B4 -37.0(2) . . . . ?
B5 C2 B3 B7 65.9(3) . . . . ?
B5 C2 B3 B8 3.0(3) . . . . ?
B5 C2 B4 B3 141.9(3) . . . . ?
B5 C2 B4 B8 102.5(3) . . . . ?
B5 C2 B4 B9 39.8(2) . . . . ?
B5 C2 B6 C3 -138.9(2) . . . . ?
B5 C2 B6 B10 -40.4(2) . . . . ?
B5 C2 B6 B11 -103.1(3) . . . . ?
B5 B4 B8 B3 100.8(3) . . . . ?
B5 B4 B8 B7 63.2(3) . . . . ?
B5 B4 B8 B9 -37.2(2) . . . . ?
B5 B4 B8 B12 0.1(3) . . . . ?
B5 B4 B9 B8 138.4(3) . . . . ?
B5 B4 B9 B10 37.3(2) . . . . ?
B5 B4 B9 B12 100.6(3) . . . . ?
B5 B6 B10 B9 -37.1(2) . . . . ?
B5 B6 B10 B11 -137.9(2) . . . . ?
B5 B6 B10 B12 -100.1(3) . . . . ?
B5 B6 B11 C3 -96.8(2) . . . . ?
B5 B6 B11 B7 -62.8(3) . . . . ?
B5 B6 B11 B10 38.1(2) . . . . ?
B5 B6 B11 B12 0.5(3) . . . . ?
B5 B9 B10 B6 37.2(2) . . . . ?
B5 B9 B10 B11 100.8(3) . . . . ?
B5 B9 B10 B12 138.2(2) . . . . ?
B5 B9 B12 B7 63.8(3) . . . . ?
B5 B9 B12 B8 101.1(2) . . . . ?
B5 B9 B12 B10 -37.3(2) . . . . ?
B5 B9 B12 B11 0.1(3) . . . . ?
B5 B10 B11 C3 1.8(3) . . . . ?
B5 B10 B11 B6 -37.6(2) . . . . ?
B5 B10 B11 B7 63.0(3) . . . . ?
B5 B10 B11 B12 100.2(3) . . . . ?
B5 B10 B12 B7 -63.7(3) . . . . ?
B5 B10 B12 B8 -0.4(3) . . . . ?
B5 B10 B12 B9 37.1(2) . . . . ?
B5 B10 B12 B11 -101.1(3) . . . . ?
C6 N2 C5 C4 83.2(3) . . . . ?
C6 N2 C8 N1 0.5(3) . . . . ?
B6 C2 C3 B3 -145.0(2) . . . . ?
B6 C2 C3 C4 107.1(3) . . . . ?
B6 C2 C3 B7 -106.1(2) . . . . ?
B6 C2 C3 B11 -38.5(2) . . . . ?
B6 C2 B3 C3 33.6(2) . . . . ?
B6 C2 B3 B4 -105.4(3) . . . . ?
B6 C2 B3 B7 -2.5(3) . . . . ?
B6 C2 B3 B8 -65.4(3) . . . . ?
B6 C2 B4 B3 105.7(3) . . . . ?
B6 C2 B4 B5 -36.2(2) . . . . ?
B6 C2 B4 B8 66.3(3) . . . . ?
B6 C2 B4 B9 3.6(3) . . . . ?
B6 C2 B5 B4 142.2(2) . . . . ?
B6 C2 B5 B9 102.4(3) . . . . ?
B6 C2 B5 B10 39.6(2) . . . . ?
B6 C3 B3 C2 -33.0(2) . . . . ?
B6 C3 B3 B4 2.5(3) . . . . ?
B6 C3 B3 B7 105.3(2) . . . . ?
B6 C3 B3 B8 65.7(3) . . . . ?
B6 C3 C4 C5 -118.6(3) . . . . ?
B6 C3 B7 B3 -104.5(3) . . . . ?
B6 C3 B7 B8 -65.4(3) . . . . ?
B6 C3 B7 B11 36.9(2) . . . . ?
B6 C3 B7 B12 -2.6(3) . . . . ?
B6 C3 B11 B7 -141.3(2) . . . . ?
B6 C3 B11 B10 -39.2(2) . . . . ?
B6 C3 B11 B12 -101.8(3) . . . . ?
B6 B5 B9 B4 101.1(3) . . . . ?
B6 B5 B9 B8 63.9(3) . . . . ?
B6 B5 B9 B10 -37.1(2) . . . . ?
B6 B5 B9 B12 0.2(3) . . . . ?
B6 B5 B10 B9 138.2(2) . . . . ?
B6 B5 B10 B11 37.8(2) . . . . ?
B6 B5 B10 B12 101.2(3) . . . . ?
B6 B10 B11 C3 39.4(2) . . . . ?
B6 B10 B11 B7 100.6(2) . . . . ?
B6 B10 B11 B12 137.8(2) . . . . ?
B6 B10 B12 B7 -0.5(3) . . . . ?
B6 B10 B12 B8 62.8(3) . . . . ?
B6 B10 B12 B9 100.3(3) . . . . ?
B6 B10 B12 B11 -37.9(2) . . . . ?
B6 B11 B12 B7 -101.1(2) . . . . ?
B6 B11 B12 B8 -64.1(3) . . . . ?
B6 B11 B12 B9 -0.3(3) . . . . ?
B6 B11 B12 B10 37.3(2) . . . . ?
C7 N1 C8 N2 -0.4(3) . . . . ?
B7 C3 B3 C2 -138.2(2) . . . . ?
B7 C3 B3 B4 -102.7(3) . . . . ?
B7 C3 B3 B8 -39.5(2) . . . . ?
B7 C3 C4 C5 30.8(4) . . . . ?
B7 C3 B6 C2 101.1(3) . . . . ?
B7 C3 B6 B5 65.5(3) . . . . ?
B7 C3 B6 B10 2.3(3) . . . . ?
B7 C3 B6 B11 -37.3(2) . . . . ?
B7 C3 B11 B6 141.3(2) . . . . ?
B7 C3 B11 B10 102.1(3) . . . . ?
B7 C3 B11 B12 39.5(2) . . . . ?
B7 B3 B4 C2 -96.6(2) . . . . ?
B7 B3 B4 B5 -62.8(3) . . . . ?
B7 B3 B4 B8 38.1(2) . . . . ?
B7 B3 B4 B9 0.5(3) . . . . ?
B7 B3 B8 B4 -137.8(2) . . . . ?
B7 B3 B8 B9 -100.5(3) . . . . ?
B7 B3 B8 B12 -37.7(2) . . . . ?
B7 B8 B9 B4 -100.5(3) . . . . ?
B7 B8 B9 B5 -63.3(3) . . . . ?
B7 B8 B9 B10 0.0(3) . . . . ?
B7 B8 B9 B12 37.3(2) . . . . ?
B7 B8 B12 B9 -138.1(2) . . . . ?
B7 B8 B12 B10 -100.6(3) . . . . ?
B7 B8 B12 B11 -37.2(2) . . . . ?
B7 B11 B12 B8 37.0(2) . . . . ?
B7 B11 B12 B9 100.8(3) . . . . ?
B7 B11 B12 B10 138.4(3) . . . . ?
C8 N1 C7 C6 0.2(3) . . . . ?
C8 N2 C5 C4 -92.5(3) . . . . ?
C8 N2 C6 C7 -0.3(3) . . . . ?
B8 B3 B4 C2 -134.7(2) . . . . ?
B8 B3 B4 B5 -100.9(3) . . . . ?
B8 B3 B4 B9 -37.6(2) . . . . ?
B8 B3 B7 C3 135.2(2) . . . . ?
B8 B3 B7 B11 101.0(3) . . . . ?
B8 B3 B7 B12 37.9(2) . . . . ?
B8 B4 B5 C2 -97.0(3) . . . . ?
B8 B4 B5 B6 -63.3(3) . . . . ?
B8 B4 B5 B9 37.4(2) . . . . ?
B8 B4 B5 B10 -0.3(3) . . . . ?
B8 B4 B9 B5 -138.4(3) . . . . ?
B8 B4 B9 B10 -101.1(3) . . . . ?
B8 B4 B9 B12 -37.8(2) . . . . ?
B8 B7 B11 C3 97.5(3) . . . . ?
B8 B7 B11 B6 62.9(3) . . . . ?
B8 B7 B11 B10 0.1(3) . . . . ?
B8 B7 B11 B12 -37.2(2) . . . . ?
B8 B7 B12 B9 37.5(2) . . . . ?
B8 B7 B12 B10 101.5(3) . . . . ?
B8 B7 B12 B11 138.6(2) . . . . ?
B8 B9 B10 B5 -100.8(2) . . . . ?
B8 B9 B10 B6 -63.6(3) . . . . ?
B8 B9 B10 B11 0.0(3) . . . . ?
B8 B9 B10 B12 37.4(2) . . . . ?
B8 B9 B12 B7 -37.3(2) . . . . ?
B8 B9 B12 B10 -138.4(2) . . . . ?
B8 B9 B12 B11 -101.1(2) . . . . ?
C9 N1 C7 C6 -179.1(3) . . . . ?
C9 N1 C8 N2 178.9(3) . . . . ?
B9 B4 B5 C2 -134.4(3) . . . . ?
B9 B4 B5 B6 -100.7(3) . . . . ?
B9 B4 B5 B10 -37.7(2) . . . . ?
B9 B4 B8 B3 138.0(3) . . . . ?
B9 B4 B8 B7 100.4(3) . . . . ?
B9 B4 B8 B12 37.3(2) . . . . ?
B9 B5 B6 C2 -96.8(2) . . . . ?
B9 B5 B6 C3 -61.8(3) . . . . ?
B9 B5 B6 B10 37.5(2) . . . . ?
B9 B5 B6 B11 -0.4(3) . . . . ?
B9 B5 B10 B6 -138.2(2) . . . . ?
B9 B5 B10 B11 -100.5(3) . . . . ?
B9 B5 B10 B12 -37.1(2) . . . . ?
B9 B8 B12 B7 138.1(2) . . . . ?
B9 B8 B12 B10 37.6(2) . . . . ?
B9 B8 B12 B11 100.9(3) . . . . ?
B9 B10 B11 C3 -61.2(3) . . . . ?
B9 B10 B11 B6 -100.6(3) . . . . ?
B9 B10 B11 B7 0.0(3) . . . . ?
B9 B10 B11 B12 37.2(2) . . . . ?
B9 B10 B12 B7 -100.8(3) . . . . ?
B9 B10 B12 B8 -37.5(2) . . . . ?
B9 B10 B12 B11 -138.2(3) . . . . ?
B10 B5 B6 C2 -134.3(2) . . . . ?
B10 B5 B6 C3 -99.3(2) . . . . ?
B10 B5 B6 B11 -37.9(2) . . . . ?
B10 B5 B9 B4 138.2(3) . . . . ?
B10 B5 B9 B8 101.0(3) . . . . ?
B10 B5 B9 B12 37.3(2) . . . . ?
B10 B6 B11 C3 -134.9(2) . . . . ?
B10 B6 B11 B7 -100.9(3) . . . . ?
B10 B6 B11 B12 -37.7(2) . . . . ?
B10 B9 B12 B7 101.1(3) . . . . ?
B10 B9 B12 B8 138.4(2) . . . . ?
B10 B9 B12 B11 37.3(2) . . . . ?
B10 B11 B12 B7 -138.4(3) . . . . ?
B10 B11 B12 B8 -101.4(3) . . . . ?
B10 B11 B12 B9 -37.6(2) . . . . ?
B11 C3 B3 C2 -100.9(3) . . . . ?
B11 C3 B3 B4 -65.4(3) . . . . ?
B11 C3 B3 B7 37.4(2) . . . . ?
B11 C3 B3 B8 -2.2(3) . . . . ?
B11 C3 C4 C5 -46.5(3) . . . . ?
B11 C3 B6 C2 138.4(2) . . . . ?
B11 C3 B6 B5 102.8(3) . . . . ?
B11 C3 B6 B10 39.6(2) . . . . ?
B11 C3 B7 B3 -141.3(2) . . . . ?
B11 C3 B7 B8 -102.2(3) . . . . ?
B11 C3 B7 B12 -39.5(2) . . . . ?
B11 B6 B10 B5 137.9(2) . . . . ?
B11 B6 B10 B9 100.8(2) . . . . ?
B11 B6 B10 B12 37.8(2) . . . . ?
B11 B7 B8 B3 -100.6(2) . . . . ?
B11 B7 B8 B4 -63.0(3) . . . . ?
B11 B7 B8 B9 -0.1(3) . . . . ?
B11 B7 B8 B12 37.0(2) . . . . ?
B11 B7 B12 B8 -138.6(2) . . . . ?
B11 B7 B12 B9 -101.1(3) . . . . ?
B11 B7 B12 B10 -37.1(2) . . . . ?
B11 B10 B12 B7 37.4(2) . . . . ?
B11 B10 B12 B8 100.7(3) . . . . ?
B11 B10 B12 B9 138.2(3) . . . . ?
B12 B7 B8 B3 -137.6(2) . . . . ?
B12 B7 B8 B4 -100.1(2) . . . . ?
B12 B7 B8 B9 -37.1(2) . . . . ?
B12 B7 B11 C3 134.7(3) . . . . ?
B12 B7 B11 B6 100.1(3) . . . . ?
B12 B7 B11 B10 37.3(2) . . . . ?
B12 B8 B9 B4 -137.8(3) . . . . ?
B12 B8 B9 B5 -100.6(3) . . . . ?
B12 B8 B9 B10 -37.2(2) . . . . ?
B12 B9 B10 B5 -138.2(2) . . . . ?
B12 B9 B10 B6 -101.0(3) . . . . ?
B12 B9 B10 B11 -37.4(2) . . . . ?
B12 B10 B11 C3 -98.4(2) . . . . ?
B12 B10 B11 B6 -137.8(2) . . . . ?
B12 B10 B11 B7 -37.2(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -1 -1 0.0531 7.9957 -1.0089 -0.9889 0.0372 1.0245 0.2071
-8 1 0 0.0447 -7.9962 1.0078 -0.0102 -0.0566 -1.0328 -0.0672
1 -9 6 0.2655 0.9968 -9.0008 5.9946 -0.3829 0.2392 -0.8970
0 17 -1 0.0270 0.0108 17.0115 -0.9966 0.9504 -0.1236 0.2661
0 -17 1 0.0135 -0.0108 -17.0115 0.9966 -0.9504 0.1236 -0.2661
-1 -5 -7 0.2374 -1.0067 -5.0107 -6.9958 -0.4351 -0.1525 0.9330
8 -2 0 0.0673 7.9955 -2.0085 0.0100 -0.0004 1.0396 0.0598
-7 1 -2 0.0799 -6.9977 1.0046 -2.0071 -0.0812 -0.9212 0.2220

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1481058'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H39 B10 Ir N2'
_chemical_formula_sum            'C21 H39 B10 Ir N2'
_chemical_formula_weight         619.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H156 B40 Ir4 N8'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1388(4)
_cell_length_b                   18.2073(6)
_cell_length_c                   13.5279(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.343(4)
_cell_angle_gamma                90
_cell_volume                     2572.45(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.9680
_cell_measurement_theta_min      3.7110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.205
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.187
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   45.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509   37.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   81.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509   57.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -28.00   -1.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509  -57.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -34.00   52.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.7322    0.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00  -17.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.7322  -57.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00  -27.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509  -57.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega    2.00   27.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509  -37.0000 -180.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0155340000
_diffrn_orient_matrix_UB_12      0.0378400000
_diffrn_orient_matrix_UB_13      -0.0005226000
_diffrn_orient_matrix_UB_21      0.0351548000
_diffrn_orient_matrix_UB_22      0.0072288000
_diffrn_orient_matrix_UB_23      -0.0337137000
_diffrn_orient_matrix_UB_31      -0.0559585000
_diffrn_orient_matrix_UB_32      -0.0059942000
_diffrn_orient_matrix_UB_33      -0.0445709000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6050
_reflns_number_total             7490
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C4(H4A,H4B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C)
2.d Boron cage BH refined with riding coordinates:
 B10(H10), C1(H1), B12(H12), B8(H8), B7(H7), B11(H11), B5(H5A), B3(H3), B4(H4),
  B9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.33374(2) 0.35497(2) 0.75079(2) 0.01081(4) Uani 1 1 d . . . . .
N2 N 0.5612(2) 0.45542(15) 0.7748(2) 0.0168(6) Uani 1 1 d . . . . .
C13 C 0.1592(3) 0.35246(18) 0.8031(2) 0.0151(7) Uani 1 1 d . . . . .
C14 C 0.2133(3) 0.28103(18) 0.8126(2) 0.0149(7) Uani 1 1 d . . . . .
C15 C 0.3410(3) 0.28506(18) 0.8915(2) 0.0145(7) Uani 1 1 d . . . . .
C19 C 0.1415(3) 0.21215(19) 0.7668(3) 0.0226(8) Uani 1 1 d . . . . .
H19A H 0.0728 0.2237 0.7027 0.034 Uiso 1 1 calc GR . . . .
H19B H 0.1072 0.1909 0.8163 0.034 Uiso 1 1 calc GR . . . .
H19C H 0.1985 0.1778 0.7523 0.034 Uiso 1 1 calc GR . . . .
N1 N 0.3884(2) 0.48460(15) 0.6486(2) 0.0160(6) Uani 1 1 d . . . . .
C18 C 0.0233(3) 0.3712(2) 0.7385(3) 0.0228(8) Uani 1 1 d . . . . .
H18A H 0.0189 0.4213 0.7153 0.034 Uiso 1 1 calc GR . . . .
H18B H -0.0298 0.3651 0.7806 0.034 Uiso 1 1 calc GR . . . .
H18C H -0.0061 0.3393 0.6784 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.2263(3) 0.39261(18) 0.5964(2) 0.0141(7) Uani 1 1 d . . . . .
H11A H 0.2476 0.3630 0.5452 0.017 Uiso 1 1 calc R . . . .
H11B H 0.1358 0.3863 0.5839 0.017 Uiso 1 1 calc R . . . .
C7 C 0.4373(3) 0.43538(18) 0.7275(2) 0.0134(6) Uani 1 1 d . . . . .
C12 C 0.2489(3) 0.40168(18) 0.8716(2) 0.0150(7) Uani 1 1 d . . . . .
C20 C 0.4247(3) 0.22151(18) 0.9418(2) 0.0196(7) Uani 1 1 d . . . . .
H20A H 0.4256 0.1869 0.8885 0.029 Uiso 1 1 calc GR . . . .
H20B H 0.3922 0.1981 0.9909 0.029 Uiso 1 1 calc GR . . . .
H20C H 0.5102 0.2387 0.9784 0.029 Uiso 1 1 calc GR . . . .
C8 C 0.2530(3) 0.47413(19) 0.5804(2) 0.0178(7) Uani 1 1 d . . . . .
C21 C 0.4741(3) 0.38853(19) 1.0162(2) 0.0213(8) Uani 1 1 d . . . . .
H21A H 0.5450 0.3552 1.0308 0.032 Uiso 1 1 calc GR . . . .
H21B H 0.4500 0.3931 1.0775 0.032 Uiso 1 1 calc GR . . . .
H21C H 0.4986 0.4358 0.9981 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.6539(3) 0.40477(19) 0.8432(2) 0.0189(7) Uani 1 1 d . . . . .
H4A H 0.6136 0.3768 0.8841 0.023 Uiso 1 1 calc R . . . .
H4B H 0.7240 0.4325 0.8920 0.023 Uiso 1 1 calc R . . . .
C3 C 0.7065(3) 0.35241(19) 0.7815(3) 0.0179(7) Uani 1 1 d . . . . .
H3A H 0.7780 0.3266 0.8318 0.021 Uiso 1 1 calc R . . . .
H3B H 0.7411 0.3818 0.7379 0.021 Uiso 1 1 calc R . . . .
C16 C 0.3624(3) 0.35957(18) 0.9255(2) 0.0156(7) Uani 1 1 d . . . . .
B6 B 0.4374(3) 0.2885(2) 0.6868(3) 0.0150(8) Uani 1 1 d . . . . .
C5 C 0.5886(3) 0.5165(2) 0.7252(3) 0.0230(8) Uani 1 1 d . . . . .
H5 H 0.6674 0.5401 0.7430 0.028 Uiso 1 1 calc R . . . .
B10 B 0.3936(4) 0.2426(2) 0.5618(3) 0.0159(8) Uani 1 1 d . . . . .
H10 H 0.2948 0.2511 0.5077 0.019 Uiso 1 1 calc R . . . .
C9 C 0.2389(4) 0.4915(2) 0.4663(3) 0.0273(9) Uani 1 1 d . . . . .
H9A H 0.2603 0.5420 0.4609 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.1521 0.4827 0.4213 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.2954 0.4605 0.4450 0.041 Uiso 1 1 calc GR . . . .
C1 C 0.5716(3) 0.22536(19) 0.7595(3) 0.0196(7) Uani 1 1 d . . . . .
H1 H 0.5925 0.2250 0.8452 0.024 Uiso 1 1 calc R . . . .
C2 C 0.6180(3) 0.29455(19) 0.7100(2) 0.0152(7) Uani 1 1 d . . . . .
B12 B 0.5199(4) 0.2333(2) 0.5104(3) 0.0182(8) Uani 1 1 d . . . . .
H12 H 0.5021 0.2371 0.4253 0.022 Uiso 1 1 calc R . . . .
C17 C 0.2258(3) 0.47881(19) 0.8976(3) 0.0234(8) Uani 1 1 d . . . . .
H17A H 0.2942 0.5096 0.8942 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.2223 0.4806 0.9675 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.1461 0.4959 0.8480 0.035 Uiso 1 1 calc GR . . . .
B8 B 0.6612(4) 0.2681(2) 0.6048(3) 0.0213(9) Uani 1 1 d . . . . .
H8 H 0.7354 0.2954 0.5816 0.026 Uiso 1 1 calc R . . . .
C6 C 0.4802(3) 0.53539(19) 0.6467(3) 0.0220(8) Uani 1 1 d . . . . .
H6 H 0.4691 0.5747 0.6004 0.026 Uiso 1 1 calc R . . . .
B7 B 0.6374(4) 0.1718(2) 0.5933(3) 0.0209(9) Uani 1 1 d . . . . .
H7 H 0.6950 0.1357 0.5622 0.025 Uiso 1 1 calc R . . . .
B11 B 0.5118(3) 0.3114(2) 0.5886(3) 0.0172(8) Uani 1 1 d . . . . .
H11 H 0.4929 0.3673 0.5559 0.021 Uiso 1 1 calc R . . . .
B5 B 0.4326(4) 0.1885(2) 0.6777(3) 0.0163(8) Uani 1 1 d . . . . .
H5A H 0.3612 0.1613 0.7046 0.020 Uiso 1 1 calc R . . . .
B3 B 0.7004(4) 0.2120(2) 0.7181(3) 0.0205(9) Uani 1 1 d . . . . .
H3 H 0.7998 0.2020 0.7697 0.025 Uiso 1 1 calc R . . . .
B4 B 0.5829(4) 0.1443(2) 0.6973(3) 0.0211(8) Uani 1 1 d . . . . .
H4 H 0.6056 0.0903 0.7356 0.025 Uiso 1 1 calc R . . . .
C10 C 0.1718(3) 0.52600(19) 0.6188(3) 0.0224(8) Uani 1 1 d . . . . .
H10A H 0.1826 0.5147 0.6908 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.0833 0.5204 0.5758 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.1981 0.5757 0.6143 0.034 Uiso 1 1 calc GR . . . .
B9 B 0.4705(4) 0.1560(2) 0.5676(3) 0.0188(8) Uani 1 1 d . . . . .
H9 H 0.4204 0.1090 0.5200 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C13 2.289(3) . ?
Ir1 C14 2.256(3) . ?
Ir1 C15 2.268(3) . ?
Ir1 C11 2.128(3) . ?
Ir1 C7 1.956(3) . ?
Ir1 C12 2.316(3) . ?
Ir1 C16 2.274(3) . ?
Ir1 B6 2.059(4) . ?
N2 C7 1.354(4) . ?
N2 C4 1.453(4) . ?
N2 C5 1.386(4) . ?
C13 C14 1.420(5) . ?
C13 C18 1.501(4) . ?
C13 C12 1.420(4) . ?
C14 C15 1.452(4) . ?
C14 C19 1.501(4) . ?
C15 C20 1.494(4) . ?
C15 C16 1.426(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1 C7 1.355(4) . ?
N1 C8 1.482(4) . ?
N1 C6 1.386(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C8 1.543(5) . ?
C12 C16 1.441(4) . ?
C12 C17 1.491(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 C9 1.530(4) . ?
C8 C10 1.518(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C16 1.507(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.513(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.534(4) . ?
B6 B10 1.796(5) . ?
B6 C1 1.872(5) . ?
B6 C2 1.929(5) . ?
B6 B11 1.842(5) . ?
B6 B5 1.824(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.347(5) . ?
B10 H10 1.1000 . ?
B10 B12 1.781(5) . ?
B10 B11 1.762(5) . ?
B10 B5 1.773(5) . ?
B10 B9 1.782(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C1 H1 1.1000 . ?
C1 C2 1.595(5) . ?
C1 B5 1.697(5) . ?
C1 B3 1.729(5) . ?
C1 B4 1.725(5) . ?
C2 B8 1.722(5) . ?
C2 B11 1.686(5) . ?
C2 B3 1.744(5) . ?
B12 H12 1.1000 . ?
B12 B8 1.764(5) . ?
B12 B7 1.790(5) . ?
B12 B11 1.794(5) . ?
B12 B9 1.782(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
B8 H8 1.1000 . ?
B8 B7 1.771(6) . ?
B8 B11 1.784(5) . ?
B8 B3 1.765(6) . ?
C6 H6 0.9300 . ?
B7 H7 1.1000 . ?
B7 B3 1.748(5) . ?
B7 B4 1.786(6) . ?
B7 B9 1.791(6) . ?
B11 H11 1.1000 . ?
B5 H5A 1.1000 . ?
B5 B4 1.793(5) . ?
B5 B9 1.785(5) . ?
B3 H3 1.1000 . ?
B3 B4 1.749(6) . ?
B4 H4 1.1000 . ?
B4 B9 1.778(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B9 H9 1.1000 . ?

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
C13 Ir1 C12 35.92(11) . . ?
C14 Ir1 C13 36.41(11) . . ?
C14 Ir1 C15 37.45(11) . . ?
C14 Ir1 C12 61.08(11) . . ?
C14 Ir1 C16 61.54(11) . . ?
C15 Ir1 C13 61.01(11) . . ?
C15 Ir1 C12 61.17(11) . . ?
C15 Ir1 C16 36.60(11) . . ?
C11 Ir1 C13 93.55(12) . . ?
C11 Ir1 C14 110.63(12) . . ?
C11 Ir1 C15 148.05(12) . . ?
C11 Ir1 C12 110.28(12) . . ?
C11 Ir1 C16 146.77(12) . . ?
C7 Ir1 C13 132.57(12) . . ?
C7 Ir1 C14 165.04(12) . . ?
C7 Ir1 C15 134.79(11) . . ?
C7 Ir1 C11 76.27(12) . . ?
C7 Ir1 C12 104.29(12) . . ?
C7 Ir1 C16 105.20(12) . . ?
C7 Ir1 B6 85.65(14) . . ?
C16 Ir1 C13 60.44(11) . . ?
C16 Ir1 C12 36.58(11) . . ?
B6 Ir1 C13 141.15(13) . . ?
B6 Ir1 C14 107.31(13) . . ?
B6 Ir1 C15 99.28(13) . . ?
B6 Ir1 C11 89.01(13) . . ?
B6 Ir1 C12 159.79(13) . . ?
B6 Ir1 C16 124.18(13) . . ?
C7 N2 C4 120.8(3) . . ?
C7 N2 C5 110.4(3) . . ?
C5 N2 C4 126.1(3) . . ?
C14 C13 Ir1 70.54(18) . . ?
C14 C13 C18 124.9(3) . . ?
C18 C13 Ir1 127.5(2) . . ?
C12 C13 Ir1 73.07(18) . . ?
C12 C13 C14 109.8(3) . . ?
C12 C13 C18 125.1(3) . . ?
C13 C14 Ir1 73.05(18) . . ?
C13 C14 C15 107.2(3) . . ?
C13 C14 C19 125.4(3) . . ?
C15 C14 Ir1 71.69(18) . . ?
C15 C14 C19 126.2(3) . . ?
C19 C14 Ir1 130.2(2) . . ?
C14 C15 Ir1 70.85(17) . . ?
C14 C15 C20 126.3(3) . . ?
C20 C15 Ir1 130.7(2) . . ?
C16 C15 Ir1 71.96(18) . . ?
C16 C15 C14 107.3(3) . . ?
C16 C15 C20 125.6(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 N1 C8 116.7(3) . . ?
C7 N1 C6 111.1(3) . . ?
C6 N1 C8 132.3(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Ir1 C11 H11A 109.2 . . ?
Ir1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C8 C11 Ir1 112.15(19) . . ?
C8 C11 H11A 109.2 . . ?
C8 C11 H11B 109.2 . . ?
N2 C7 Ir1 133.4(2) . . ?
N2 C7 N1 105.0(3) . . ?
N1 C7 Ir1 121.6(2) . . ?
C13 C12 Ir1 71.01(18) . . ?
C13 C12 C16 106.8(3) . . ?
C13 C12 C17 127.5(3) . . ?
C16 C12 Ir1 70.15(18) . . ?
C16 C12 C17 125.1(3) . . ?
C17 C12 Ir1 131.2(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C8 C11 103.9(2) . . ?
N1 C8 C9 109.1(3) . . ?
N1 C8 C10 107.8(3) . . ?
C9 C8 C11 112.5(3) . . ?
C10 C8 C11 112.6(3) . . ?
C10 C8 C9 110.7(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C3 112.0(3) . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C4 C3 H3A 107.4 . . ?
C4 C3 H3B 107.4 . . ?
C4 C3 C2 119.6(3) . . ?
H3A C3 H3B 107.0 . . ?
C2 C3 H3A 107.4 . . ?
C2 C3 H3B 107.4 . . ?
C15 C16 Ir1 71.44(17) . . ?
C15 C16 C12 108.9(3) . . ?
C15 C16 C21 126.5(3) . . ?
C12 C16 Ir1 73.27(17) . . ?
C12 C16 C21 123.8(3) . . ?
C21 C16 Ir1 129.6(2) . . ?
B10 B6 Ir1 131.4(2) . . ?
B10 B6 C1 96.6(2) . . ?
B10 B6 C2 96.1(2) . . ?
B10 B6 B11 57.9(2) . . ?
B10 B6 B5 58.7(2) . . ?
C1 B6 Ir1 127.1(2) . . ?
C1 B6 C2 49.59(17) . . ?
C2 B6 Ir1 127.1(2) . . ?
B11 B6 Ir1 129.0(2) . . ?
B11 B6 C1 92.3(2) . . ?
B11 B6 C2 53.04(18) . . ?
B5 B6 Ir1 127.4(2) . . ?
B5 B6 C1 54.65(18) . . ?
B5 B6 C2 94.1(2) . . ?
B5 B6 B11 100.8(3) . . ?
N2 C5 H5 126.3 . . ?
C6 C5 N2 107.3(3) . . ?
C6 C5 H5 126.3 . . ?
B6 B10 H10 116.2 . . ?
B12 B10 B6 114.8(3) . . ?
B12 B10 H10 119.8 . . ?
B12 B10 B9 60.0(2) . . ?
B11 B10 B6 62.4(2) . . ?
B11 B10 H10 122.7 . . ?
B11 B10 B12 60.8(2) . . ?
B11 B10 B5 106.1(3) . . ?
B11 B10 B9 107.8(3) . . ?
B5 B10 B6 61.5(2) . . ?
B5 B10 H10 123.2 . . ?
B5 B10 B12 108.0(3) . . ?
B5 B10 B9 60.3(2) . . ?
B9 B10 B6 113.6(3) . . ?
B9 B10 H10 120.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B6 C1 H1 113.3 . . ?
C2 C1 B6 67.1(2) . . ?
C2 C1 H1 117.8 . . ?
C2 C1 B5 113.2(3) . . ?
C2 C1 B3 63.1(2) . . ?
C2 C1 B4 112.5(3) . . ?
B5 C1 B6 61.3(2) . . ?
B5 C1 H1 119.7 . . ?
B5 C1 B3 113.9(3) . . ?
B5 C1 B4 63.2(2) . . ?
B3 C1 B6 121.2(3) . . ?
B3 C1 H1 116.4 . . ?
B4 C1 B6 116.7(2) . . ?
B4 C1 H1 119.0 . . ?
B4 C1 B3 60.8(2) . . ?
C3 C2 B6 123.2(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 B8 114.2(3) . . ?
C3 C2 B11 124.7(3) . . ?
C3 C2 B3 110.1(2) . . ?
C1 C2 B6 63.33(19) . . ?
C1 C2 B8 110.5(3) . . ?
C1 C2 B11 109.4(2) . . ?
C1 C2 B3 62.2(2) . . ?
B8 C2 B6 115.1(2) . . ?
B8 C2 B3 61.2(2) . . ?
B11 C2 B6 60.85(19) . . ?
B11 C2 B8 63.1(2) . . ?
B11 C2 B3 113.2(3) . . ?
B3 C2 B6 117.2(3) . . ?
B10 B12 H12 121.6 . . ?
B10 B12 B7 108.6(3) . . ?
B10 B12 B11 59.1(2) . . ?
B10 B12 B9 60.0(2) . . ?
B8 B12 B10 108.1(3) . . ?
B8 B12 H12 121.7 . . ?
B8 B12 B7 59.8(2) . . ?
B8 B12 B11 60.2(2) . . ?
B8 B12 B9 107.5(3) . . ?
B7 B12 H12 121.4 . . ?
B7 B12 B11 107.6(3) . . ?
B11 B12 H12 122.6 . . ?
B9 B12 H12 122.3 . . ?
B9 B12 B7 60.2(2) . . ?
B9 B12 B11 106.4(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 B8 B12 105.3(3) . . ?
C2 B8 H8 124.3 . . ?
C2 B8 B7 105.9(3) . . ?
C2 B8 B11 57.44(19) . . ?
C2 B8 B3 60.0(2) . . ?
B12 B8 H8 121.7 . . ?
B12 B8 B7 60.8(2) . . ?
B12 B8 B11 60.7(2) . . ?
B12 B8 B3 108.1(3) . . ?
B7 B8 H8 121.8 . . ?
B7 B8 B11 108.8(3) . . ?
B11 B8 H8 121.8 . . ?
B3 B8 H8 121.7 . . ?
B3 B8 B7 59.3(2) . . ?
B3 B8 B11 107.5(3) . . ?
N1 C6 H6 126.9 . . ?
C5 C6 N1 106.3(3) . . ?
C5 C6 H6 126.9 . . ?
B12 B7 H7 122.1 . . ?
B12 B7 B9 59.7(2) . . ?
B8 B7 B12 59.4(2) . . ?
B8 B7 H7 122.4 . . ?
B8 B7 B4 106.8(3) . . ?
B8 B7 B9 106.8(3) . . ?
B3 B7 B12 107.7(3) . . ?
B3 B7 B8 60.2(2) . . ?
B3 B7 H7 121.9 . . ?
B3 B7 B4 59.3(2) . . ?
B3 B7 B9 107.2(3) . . ?
B4 B7 B12 107.1(3) . . ?
B4 B7 H7 122.5 . . ?
B4 B7 B9 59.6(2) . . ?
B9 B7 H7 122.3 . . ?
B6 B11 H11 115.3 . . ?
B10 B11 B6 59.7(2) . . ?
B10 B11 B12 60.1(2) . . ?
B10 B11 B8 108.0(3) . . ?
B10 B11 H11 123.4 . . ?
C2 B11 B6 66.1(2) . . ?
C2 B11 B10 107.0(3) . . ?
C2 B11 B12 105.6(3) . . ?
C2 B11 B8 59.4(2) . . ?
C2 B11 H11 122.1 . . ?
B12 B11 B6 111.9(3) . . ?
B12 B11 H11 122.6 . . ?
B8 B11 B6 116.4(3) . . ?
B8 B11 B12 59.1(2) . . ?
B8 B11 H11 119.9 . . ?
B6 B5 H5A 115.8 . . ?
B10 B5 B6 59.9(2) . . ?
B10 B5 H5A 124.0 . . ?
B10 B5 B4 108.0(3) . . ?
B10 B5 B9 60.1(2) . . ?
C1 B5 B6 64.1(2) . . ?
C1 B5 B10 104.2(3) . . ?
C1 B5 H5A 124.3 . . ?
C1 B5 B4 59.2(2) . . ?
C1 B5 B9 104.3(3) . . ?
B4 B5 B6 115.8(3) . . ?
B4 B5 H5A 119.6 . . ?
B9 B5 B6 112.2(3) . . ?
B9 B5 H5A 122.2 . . ?
B9 B5 B4 59.6(2) . . ?
C1 B3 C2 54.68(19) . . ?
C1 B3 B8 102.6(3) . . ?
C1 B3 B7 105.7(3) . . ?
C1 B3 H3 125.7 . . ?
C1 B3 B4 59.5(2) . . ?
C2 B3 B8 58.8(2) . . ?
C2 B3 B7 105.9(3) . . ?
C2 B3 H3 125.1 . . ?
C2 B3 B4 104.4(3) . . ?
B8 B3 H3 122.5 . . ?
B7 B3 B8 60.5(2) . . ?
B7 B3 H3 121.4 . . ?
B7 B3 B4 61.4(2) . . ?
B4 B3 B8 108.8(3) . . ?
B4 B3 H3 121.2 . . ?
C1 B4 B7 104.3(3) . . ?
C1 B4 B5 57.7(2) . . ?
C1 B4 B3 59.7(2) . . ?
C1 B4 H4 125.4 . . ?
C1 B4 B9 103.5(3) . . ?
B7 B4 B5 108.3(3) . . ?
B7 B4 H4 122.4 . . ?
B5 B4 H4 121.5 . . ?
B3 B4 B7 59.3(2) . . ?
B3 B4 B5 108.4(3) . . ?
B3 B4 H4 121.2 . . ?
B3 B4 B9 107.8(3) . . ?
B9 B4 B7 60.3(2) . . ?
B9 B4 B5 60.0(2) . . ?
B9 B4 H4 122.7 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B10 B9 B7 108.5(3) . . ?
B10 B9 B5 59.6(2) . . ?
B10 B9 H9 121.6 . . ?
B12 B9 B10 60.0(2) . . ?
B12 B9 B7 60.1(2) . . ?
B12 B9 B5 107.4(3) . . ?
B12 B9 H9 122.0 . . ?
B7 B9 H9 121.3 . . ?
B5 B9 B7 108.4(3) . . ?
B5 B9 H9 121.8 . . ?
B4 B9 B10 108.2(3) . . ?
B4 B9 B12 107.8(3) . . ?
B4 B9 B7 60.1(2) . . ?
B4 B9 B5 60.4(2) . . ?
B4 B9 H9 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C13 C14 C15 64.0(2) . . . . ?
Ir1 C13 C14 C19 -127.7(3) . . . . ?
Ir1 C13 C12 C16 -61.4(2) . . . . ?
Ir1 C13 C12 C17 127.8(3) . . . . ?
Ir1 C14 C15 C20 -126.9(3) . . . . ?
Ir1 C14 C15 C16 63.2(2) . . . . ?
Ir1 C15 C16 C12 64.2(2) . . . . ?
Ir1 C15 C16 C21 -126.0(3) . . . . ?
Ir1 C11 C8 N1 31.9(3) . . . . ?
Ir1 C11 C8 C9 149.7(2) . . . . ?
Ir1 C11 C8 C10 -84.5(3) . . . . ?
Ir1 C12 C16 C15 -63.0(2) . . . . ?
Ir1 C12 C16 C21 126.8(3) . . . . ?
Ir1 B6 B10 B12 147.9(3) . . . . ?
Ir1 B6 B10 B11 115.9(3) . . . . ?
Ir1 B6 B10 B5 -114.3(3) . . . . ?
Ir1 B6 B10 B9 -145.6(3) . . . . ?
Ir1 B6 C1 C2 -110.5(3) . . . . ?
Ir1 B6 C1 B5 113.4(3) . . . . ?
Ir1 B6 C1 B3 -144.5(3) . . . . ?
Ir1 B6 C1 B4 144.9(3) . . . . ?
Ir1 B6 B11 B10 -119.8(3) . . . . ?
Ir1 B6 B11 C2 111.3(3) . . . . ?
Ir1 B6 B11 B12 -150.8(2) . . . . ?
Ir1 B6 B11 B8 144.0(3) . . . . ?
Ir1 B6 B5 B10 120.6(3) . . . . ?
Ir1 B6 B5 C1 -112.8(3) . . . . ?
Ir1 B6 B5 B4 -142.7(3) . . . . ?
Ir1 B6 B5 B9 151.5(2) . . . . ?
N2 C4 C3 C2 -67.4(4) . . . . ?
N2 C5 C6 N1 -0.9(4) . . . . ?
C13 C14 C15 Ir1 -64.9(2) . . . . ?
C13 C14 C15 C20 168.2(3) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C13 C12 C16 Ir1 61.9(2) . . . . ?
C13 C12 C16 C15 -1.1(3) . . . . ?
C13 C12 C16 C21 -171.2(3) . . . . ?
C14 C13 C12 Ir1 61.3(2) . . . . ?
C14 C13 C12 C16 0.0(4) . . . . ?
C14 C13 C12 C17 -170.8(3) . . . . ?
C14 C15 C16 Ir1 -62.5(2) . . . . ?
C14 C15 C16 C12 1.7(3) . . . . ?
C14 C15 C16 C21 171.6(3) . . . . ?
C19 C14 C15 Ir1 127.0(3) . . . . ?
C19 C14 C15 C20 0.0(5) . . . . ?
C19 C14 C15 C16 -169.9(3) . . . . ?
C18 C13 C14 Ir1 122.7(3) . . . . ?
C18 C13 C14 C15 -173.3(3) . . . . ?
C18 C13 C14 C19 -5.0(5) . . . . ?
C18 C13 C12 Ir1 -124.3(3) . . . . ?
C18 C13 C12 C16 174.3(3) . . . . ?
C18 C13 C12 C17 3.5(5) . . . . ?
C7 N2 C4 C3 83.1(4) . . . . ?
C7 N2 C5 C6 0.7(4) . . . . ?
C7 N1 C8 C11 -21.0(4) . . . . ?
C7 N1 C8 C9 -141.1(3) . . . . ?
C7 N1 C8 C10 98.7(3) . . . . ?
C7 N1 C6 C5 0.9(4) . . . . ?
C12 C13 C14 Ir1 -62.9(2) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C12 C13 C14 C19 169.4(3) . . . . ?
C20 C15 C16 Ir1 127.6(3) . . . . ?
C20 C15 C16 C12 -168.3(3) . . . . ?
C20 C15 C16 C21 1.6(5) . . . . ?
C8 N1 C7 Ir1 -0.4(4) . . . . ?
C8 N1 C7 N2 178.0(3) . . . . ?
C8 N1 C6 C5 -177.3(3) . . . . ?
C4 N2 C7 Ir1 15.6(5) . . . . ?
C4 N2 C7 N1 -162.6(3) . . . . ?
C4 N2 C5 C6 162.0(3) . . . . ?
C4 C3 C2 B6 4.1(5) . . . . ?
C4 C3 C2 C1 -72.2(4) . . . . ?
C4 C3 C2 B8 152.4(3) . . . . ?
C4 C3 C2 B11 79.3(4) . . . . ?
C4 C3 C2 B3 -141.0(3) . . . . ?
C3 C2 B8 B12 -157.2(3) . . . . ?
C3 C2 B8 B7 139.4(3) . . . . ?
C3 C2 B8 B11 -118.1(3) . . . . ?
C3 C2 B8 B3 100.5(3) . . . . ?
C3 C2 B11 B6 -112.1(3) . . . . ?
C3 C2 B11 B10 -156.7(3) . . . . ?
C3 C2 B11 B12 140.4(3) . . . . ?
C3 C2 B11 B8 102.1(3) . . . . ?
C3 C2 B3 C1 114.8(3) . . . . ?
C3 C2 B3 B8 -107.3(3) . . . . ?
C3 C2 B3 B7 -146.9(3) . . . . ?
C3 C2 B3 B4 149.2(3) . . . . ?
B6 B10 B12 B8 3.9(4) . . . . ?
B6 B10 B12 B7 67.2(4) . . . . ?
B6 B10 B12 B11 -32.5(3) . . . . ?
B6 B10 B12 B9 104.1(3) . . . . ?
B6 B10 B11 C2 48.0(2) . . . . ?
B6 B10 B11 B12 146.6(3) . . . . ?
B6 B10 B11 B8 110.6(3) . . . . ?
B6 B10 B5 C1 -48.2(2) . . . . ?
B6 B10 B5 B4 -109.9(3) . . . . ?
B6 B10 B5 B9 -146.7(3) . . . . ?
B6 B10 B9 B12 -106.0(3) . . . . ?
B6 B10 B9 B7 -69.2(3) . . . . ?
B6 B10 B9 B5 31.7(3) . . . . ?
B6 B10 B9 B4 -5.6(4) . . . . ?
B6 C1 C2 C3 114.5(3) . . . . ?
B6 C1 C2 B8 -108.7(3) . . . . ?
B6 C1 C2 B11 -41.0(2) . . . . ?
B6 C1 C2 B3 -147.6(2) . . . . ?
B6 C1 B5 B10 45.8(2) . . . . ?
B6 C1 B5 B4 148.5(3) . . . . ?
B6 C1 B5 B9 108.0(3) . . . . ?
B6 C1 B3 C2 35.2(3) . . . . ?
B6 C1 B3 B8 -0.8(4) . . . . ?
B6 C1 B3 B7 -63.3(4) . . . . ?
B6 C1 B3 B4 -105.3(3) . . . . ?
B6 C1 B4 B7 71.9(3) . . . . ?
B6 C1 B4 B5 -30.9(3) . . . . ?
B6 C1 B4 B3 112.5(3) . . . . ?
B6 C1 B4 B9 9.6(4) . . . . ?
B6 C2 B8 B12 -6.3(4) . . . . ?
B6 C2 B8 B7 -69.7(3) . . . . ?
B6 C2 B8 B11 32.8(3) . . . . ?
B6 C2 B8 B3 -108.6(3) . . . . ?
B6 C2 B11 B10 -44.6(2) . . . . ?
B6 C2 B11 B12 -107.5(3) . . . . ?
B6 C2 B11 B8 -145.9(3) . . . . ?
B6 C2 B3 C1 -32.6(2) . . . . ?
B6 C2 B3 B8 105.2(3) . . . . ?
B6 C2 B3 B7 65.7(3) . . . . ?
B6 C2 B3 B4 1.8(3) . . . . ?
B6 B5 B4 C1 31.5(3) . . . . ?
B6 B5 B4 B7 -64.1(3) . . . . ?
B6 B5 B4 B3 -1.4(4) . . . . ?
B6 B5 B4 B9 -101.7(3) . . . . ?
B6 B5 B9 B10 -30.8(2) . . . . ?
B6 B5 B9 B12 6.8(3) . . . . ?
B6 B5 B9 B7 70.3(3) . . . . ?
B6 B5 B9 B4 107.8(3) . . . . ?
C5 N2 C7 Ir1 178.1(3) . . . . ?
C5 N2 C7 N1 -0.1(3) . . . . ?
C5 N2 C4 C3 -76.5(4) . . . . ?
B10 B6 C1 C2 92.4(2) . . . . ?
B10 B6 C1 B5 -43.6(2) . . . . ?
B10 B6 C1 B3 58.4(3) . . . . ?
B10 B6 C1 B4 -12.1(3) . . . . ?
B10 B6 B11 C2 -128.9(3) . . . . ?
B10 B6 B11 B12 -31.0(2) . . . . ?
B10 B6 B11 B8 -96.3(3) . . . . ?
B10 B6 B5 C1 126.6(3) . . . . ?
B10 B6 B5 B4 96.7(3) . . . . ?
B10 B6 B5 B9 30.9(2) . . . . ?
B10 B12 B8 C2 1.6(4) . . . . ?
B10 B12 B8 B7 101.5(3) . . . . ?
B10 B12 B8 B11 -35.9(3) . . . . ?
B10 B12 B8 B3 64.4(3) . . . . ?
B10 B12 B7 B8 -100.5(3) . . . . ?
B10 B12 B7 B3 -63.2(3) . . . . ?
B10 B12 B7 B4 -0.7(4) . . . . ?
B10 B12 B7 B9 36.8(3) . . . . ?
B10 B12 B11 B6 30.9(2) . . . . ?
B10 B12 B11 C2 100.9(3) . . . . ?
B10 B12 B11 B8 139.4(3) . . . . ?
B10 B12 B9 B7 -139.0(3) . . . . ?
B10 B12 B9 B5 -37.4(2) . . . . ?
B10 B12 B9 B4 -101.2(3) . . . . ?
B10 B5 B4 C1 96.1(3) . . . . ?
B10 B5 B4 B7 0.4(3) . . . . ?
B10 B5 B4 B3 63.2(3) . . . . ?
B10 B5 B4 B9 -37.1(3) . . . . ?
B10 B5 B9 B12 37.6(2) . . . . ?
B10 B5 B9 B7 101.1(3) . . . . ?
B10 B5 B9 B4 138.6(3) . . . . ?
C1 B6 B10 B12 -56.6(3) . . . . ?
C1 B6 B10 B11 -88.6(2) . . . . ?
C1 B6 B10 B5 41.2(2) . . . . ?
C1 B6 B10 B9 9.9(3) . . . . ?
C1 B6 B11 B10 96.3(2) . . . . ?
C1 B6 B11 C2 -32.6(2) . . . . ?
C1 B6 B11 B12 65.3(3) . . . . ?
C1 B6 B11 B8 0.0(3) . . . . ?
C1 B6 B5 B10 -126.6(3) . . . . ?
C1 B6 B5 B4 -29.9(2) . . . . ?
C1 B6 B5 B9 -95.7(3) . . . . ?
C1 C2 B8 B12 63.0(3) . . . . ?
C1 C2 B8 B7 -0.4(3) . . . . ?
C1 C2 B8 B11 102.1(3) . . . . ?
C1 C2 B8 B3 -39.3(2) . . . . ?
C1 C2 B11 B6 42.1(2) . . . . ?
C1 C2 B11 B10 -2.5(3) . . . . ?
C1 C2 B11 B12 -65.4(3) . . . . ?
C1 C2 B11 B8 -103.7(3) . . . . ?
C1 C2 B3 B8 137.8(3) . . . . ?
C1 C2 B3 B7 98.3(3) . . . . ?
C1 C2 B3 B4 34.4(2) . . . . ?
C1 B5 B4 B7 -95.6(3) . . . . ?
C1 B5 B4 B3 -32.8(3) . . . . ?
C1 B5 B4 B9 -133.2(3) . . . . ?
C1 B5 B9 B10 -98.3(3) . . . . ?
C1 B5 B9 B12 -60.7(3) . . . . ?
C1 B5 B9 B7 2.8(4) . . . . ?
C1 B5 B9 B4 40.3(3) . . . . ?
C1 B3 B4 B7 132.8(3) . . . . ?
C1 B3 B4 B5 32.1(2) . . . . ?
C1 B3 B4 B9 95.5(3) . . . . ?
C1 B4 B9 B10 -2.4(4) . . . . ?
C1 B4 B9 B12 61.0(3) . . . . ?
C1 B4 B9 B7 98.9(3) . . . . ?
C1 B4 B9 B5 -39.3(3) . . . . ?
C2 B6 B10 B12 -6.7(3) . . . . ?
C2 B6 B10 B11 -38.7(2) . . . . ?
C2 B6 B10 B5 91.2(2) . . . . ?
C2 B6 B10 B9 59.8(3) . . . . ?
C2 B6 C1 B5 -136.1(3) . . . . ?
C2 B6 C1 B3 -34.0(3) . . . . ?
C2 B6 C1 B4 -104.6(3) . . . . ?
C2 B6 B11 B10 128.9(3) . . . . ?
C2 B6 B11 B12 97.9(3) . . . . ?
C2 B6 B11 B8 32.7(3) . . . . ?
C2 B6 B5 B10 -94.6(2) . . . . ?
C2 B6 B5 C1 32.0(2) . . . . ?
C2 B6 B5 B4 2.1(3) . . . . ?
C2 B6 B5 B9 -63.7(3) . . . . ?
C2 C1 B5 B6 -44.1(3) . . . . ?
C2 C1 B5 B10 1.7(3) . . . . ?
C2 C1 B5 B4 104.4(3) . . . . ?
C2 C1 B5 B9 63.9(3) . . . . ?
C2 C1 B3 B8 -36.0(2) . . . . ?
C2 C1 B3 B7 -98.6(3) . . . . ?
C2 C1 B3 B4 -140.6(3) . . . . ?
C2 C1 B4 B7 -2.8(3) . . . . ?
C2 C1 B4 B5 -105.6(3) . . . . ?
C2 C1 B4 B3 37.8(3) . . . . ?
C2 C1 B4 B9 -65.1(3) . . . . ?
C2 B8 B7 B12 99.0(3) . . . . ?
C2 B8 B7 B3 -39.3(2) . . . . ?
C2 B8 B7 B4 -1.3(3) . . . . ?
C2 B8 B7 B9 61.3(3) . . . . ?
C2 B8 B11 B6 -35.0(3) . . . . ?
C2 B8 B11 B10 -99.5(3) . . . . ?
C2 B8 B11 B12 -135.8(3) . . . . ?
C2 B8 B3 C1 34.1(2) . . . . ?
C2 B8 B3 B7 135.3(3) . . . . ?
C2 B8 B3 B4 95.8(3) . . . . ?
C2 B3 B4 C1 -32.3(2) . . . . ?
C2 B3 B4 B7 100.5(3) . . . . ?
C2 B3 B4 B5 -0.3(3) . . . . ?
C2 B3 B4 B9 63.2(3) . . . . ?
B12 B10 B11 B6 -146.6(3) . . . . ?
B12 B10 B11 C2 -98.5(3) . . . . ?
B12 B10 B11 B8 -35.9(2) . . . . ?
B12 B10 B5 B6 109.0(3) . . . . ?
B12 B10 B5 C1 60.8(3) . . . . ?
B12 B10 B5 B4 -0.9(3) . . . . ?
B12 B10 B5 B9 -37.7(2) . . . . ?
B12 B10 B9 B7 36.8(2) . . . . ?
B12 B10 B9 B5 137.8(3) . . . . ?
B12 B10 B9 B4 100.5(3) . . . . ?
B12 B8 B7 B3 -138.3(3) . . . . ?
B12 B8 B7 B4 -100.3(3) . . . . ?
B12 B8 B7 B9 -37.7(3) . . . . ?
B12 B8 B11 B6 100.9(3) . . . . ?
B12 B8 B11 B10 36.4(3) . . . . ?
B12 B8 B11 C2 135.8(3) . . . . ?
B12 B8 B3 C1 -63.5(3) . . . . ?
B12 B8 B3 C2 -97.6(3) . . . . ?
B12 B8 B3 B7 37.7(3) . . . . ?
B12 B8 B3 B4 -1.7(4) . . . . ?
B12 B7 B3 C1 58.8(3) . . . . ?
B12 B7 B3 C2 1.7(4) . . . . ?
B12 B7 B3 B8 -37.0(3) . . . . ?
B12 B7 B3 B4 99.8(3) . . . . ?
B12 B7 B4 C1 -60.0(3) . . . . ?
B12 B7 B4 B5 0.2(4) . . . . ?
B12 B7 B4 B3 -100.8(3) . . . . ?
B12 B7 B4 B9 37.6(3) . . . . ?
B12 B7 B9 B10 -36.8(2) . . . . ?
B12 B7 B9 B5 -100.0(3) . . . . ?
B12 B7 B9 B4 -137.6(3) . . . . ?
C17 C12 C16 Ir1 -127.0(3) . . . . ?
C17 C12 C16 C15 170.0(3) . . . . ?
C17 C12 C16 C21 -0.2(5) . . . . ?
B8 C2 B11 B6 145.9(3) . . . . ?
B8 C2 B11 B10 101.2(3) . . . . ?
B8 C2 B11 B12 38.3(3) . . . . ?
B8 C2 B3 C1 -137.8(3) . . . . ?
B8 C2 B3 B7 -39.6(3) . . . . ?
B8 C2 B3 B4 -103.5(3) . . . . ?
B8 B12 B7 B3 37.3(3) . . . . ?
B8 B12 B7 B4 99.8(3) . . . . ?
B8 B12 B7 B9 137.3(3) . . . . ?
B8 B12 B11 B6 -108.6(3) . . . . ?
B8 B12 B11 B10 -139.4(3) . . . . ?
B8 B12 B11 C2 -38.5(3) . . . . ?
B8 B12 B9 B10 101.1(3) . . . . ?
B8 B12 B9 B7 -37.9(3) . . . . ?
B8 B12 B9 B5 63.7(3) . . . . ?
B8 B12 B9 B4 0.0(4) . . . . ?
B8 B7 B3 C1 95.7(3) . . . . ?
B8 B7 B3 C2 38.7(2) . . . . ?
B8 B7 B3 B4 136.8(3) . . . . ?
B8 B7 B4 C1 2.4(3) . . . . ?
B8 B7 B4 B5 62.6(3) . . . . ?
B8 B7 B4 B3 -38.4(3) . . . . ?
B8 B7 B4 B9 99.9(3) . . . . ?
B8 B7 B9 B10 0.8(4) . . . . ?
B8 B7 B9 B12 37.6(3) . . . . ?
B8 B7 B9 B5 -62.4(3) . . . . ?
B8 B7 B9 B4 -100.0(3) . . . . ?
B8 B3 B4 C1 -93.8(3) . . . . ?
B8 B3 B4 B7 39.0(3) . . . . ?
B8 B3 B4 B5 -61.7(3) . . . . ?
B8 B3 B4 B9 1.7(4) . . . . ?
C6 N1 C7 Ir1 -178.9(2) . . . . ?
C6 N1 C7 N2 -0.5(3) . . . . ?
C6 N1 C8 C11 157.1(3) . . . . ?
C6 N1 C8 C9 37.0(5) . . . . ?
C6 N1 C8 C10 -83.2(4) . . . . ?
B7 B12 B8 C2 -99.9(3) . . . . ?
B7 B12 B8 B11 -137.4(3) . . . . ?
B7 B12 B8 B3 -37.0(3) . . . . ?
B7 B12 B11 B6 -70.7(3) . . . . ?
B7 B12 B11 B10 -101.6(3) . . . . ?
B7 B12 B11 C2 -0.6(3) . . . . ?
B7 B12 B11 B8 37.9(3) . . . . ?
B7 B12 B9 B10 139.0(3) . . . . ?
B7 B12 B9 B5 101.6(3) . . . . ?
B7 B12 B9 B4 37.9(3) . . . . ?
B7 B8 B11 B6 62.2(3) . . . . ?
B7 B8 B11 B10 -2.3(3) . . . . ?
B7 B8 B11 C2 97.2(3) . . . . ?
B7 B8 B11 B12 -38.6(3) . . . . ?
B7 B8 B3 C1 -101.2(3) . . . . ?
B7 B8 B3 C2 -135.3(3) . . . . ?
B7 B8 B3 B4 -39.4(3) . . . . ?
B7 B3 B4 C1 -132.8(3) . . . . ?
B7 B3 B4 B5 -100.8(3) . . . . ?
B7 B3 B4 B9 -37.3(3) . . . . ?
B7 B4 B9 B10 -101.3(3) . . . . ?
B7 B4 B9 B12 -37.9(3) . . . . ?
B7 B4 B9 B5 -138.2(3) . . . . ?
B11 B6 B10 B12 32.0(3) . . . . ?
B11 B6 B10 B5 129.8(3) . . . . ?
B11 B6 B10 B9 98.5(3) . . . . ?
B11 B6 C1 C2 34.5(2) . . . . ?
B11 B6 C1 B5 -101.6(3) . . . . ?
B11 B6 C1 B3 0.5(3) . . . . ?
B11 B6 C1 B4 -70.1(3) . . . . ?
B11 B6 B5 B10 -41.5(2) . . . . ?
B11 B6 B5 C1 85.1(2) . . . . ?
B11 B6 B5 B4 55.2(3) . . . . ?
B11 B6 B5 B9 -10.6(3) . . . . ?
B11 B10 B12 B8 36.4(3) . . . . ?
B11 B10 B12 B7 99.7(3) . . . . ?
B11 B10 B12 B9 136.6(3) . . . . ?
B11 B10 B5 B6 45.1(2) . . . . ?
B11 B10 B5 C1 -3.1(3) . . . . ?
B11 B10 B5 B4 -64.8(3) . . . . ?
B11 B10 B5 B9 -101.7(3) . . . . ?
B11 B10 B9 B12 -39.1(2) . . . . ?
B11 B10 B9 B7 -2.2(3) . . . . ?
B11 B10 B9 B5 98.7(3) . . . . ?
B11 B10 B9 B4 61.4(3) . . . . ?
B11 C2 B8 B12 -39.0(3) . . . . ?
B11 C2 B8 B7 -102.5(3) . . . . ?
B11 C2 B8 B3 -141.4(3) . . . . ?
B11 C2 B3 C1 -100.6(3) . . . . ?
B11 C2 B3 B8 37.3(3) . . . . ?
B11 C2 B3 B7 -2.3(4) . . . . ?
B11 C2 B3 B4 -66.2(3) . . . . ?
B11 B12 B8 C2 37.5(2) . . . . ?
B11 B12 B8 B7 137.4(3) . . . . ?
B11 B12 B8 B3 100.4(3) . . . . ?
B11 B12 B7 B8 -38.1(3) . . . . ?
B11 B12 B7 B3 -0.7(4) . . . . ?
B11 B12 B7 B4 61.7(3) . . . . ?
B11 B12 B7 B9 99.3(3) . . . . ?
B11 B12 B9 B10 37.9(2) . . . . ?
B11 B12 B9 B7 -101.1(3) . . . . ?
B11 B12 B9 B5 0.5(3) . . . . ?
B11 B12 B9 B4 -63.3(3) . . . . ?
B11 B8 B7 B12 38.6(3) . . . . ?
B11 B8 B7 B3 -99.7(3) . . . . ?
B11 B8 B7 B4 -61.7(3) . . . . ?
B11 B8 B7 B9 0.9(4) . . . . ?
B11 B8 B3 C1 0.7(3) . . . . ?
B11 B8 B3 C2 -33.5(2) . . . . ?
B11 B8 B3 B7 101.8(3) . . . . ?
B11 B8 B3 B4 62.4(3) . . . . ?
B5 B6 B10 B12 -97.8(3) . . . . ?
B5 B6 B10 B11 -129.8(3) . . . . ?
B5 B6 B10 B9 -31.3(3) . . . . ?
B5 B6 C1 C2 136.1(3) . . . . ?
B5 B6 C1 B3 102.1(3) . . . . ?
B5 B6 C1 B4 31.5(3) . . . . ?
B5 B6 B11 B10 41.9(2) . . . . ?
B5 B6 B11 C2 -87.1(2) . . . . ?
B5 B6 B11 B12 10.9(3) . . . . ?
B5 B6 B11 B8 -54.4(3) . . . . ?
B5 B10 B12 B8 -62.4(3) . . . . ?
B5 B10 B12 B7 1.0(3) . . . . ?
B5 B10 B12 B11 -98.8(3) . . . . ?
B5 B10 B12 B9 37.9(2) . . . . ?
B5 B10 B11 B6 -44.6(2) . . . . ?
B5 B10 B11 C2 3.5(3) . . . . ?
B5 B10 B11 B12 102.0(3) . . . . ?
B5 B10 B11 B8 66.1(3) . . . . ?
B5 B10 B9 B12 -137.8(3) . . . . ?
B5 B10 B9 B7 -100.9(3) . . . . ?
B5 B10 B9 B4 -37.3(3) . . . . ?
B5 C1 C2 C3 155.9(3) . . . . ?
B5 C1 C2 B6 41.4(2) . . . . ?
B5 C1 C2 B8 -67.2(3) . . . . ?
B5 C1 C2 B11 0.5(4) . . . . ?
B5 C1 C2 B3 -106.1(3) . . . . ?
B5 C1 B3 C2 105.0(3) . . . . ?
B5 C1 B3 B8 69.0(3) . . . . ?
B5 C1 B3 B7 6.4(4) . . . . ?
B5 C1 B3 B4 -35.6(3) . . . . ?
B5 C1 B4 B7 102.8(3) . . . . ?
B5 C1 B4 B3 143.4(3) . . . . ?
B5 C1 B4 B9 40.5(3) . . . . ?
B5 B4 B9 B10 36.9(3) . . . . ?
B5 B4 B9 B12 100.3(3) . . . . ?
B5 B4 B9 B7 138.2(3) . . . . ?
B3 C1 C2 C3 -98.0(3) . . . . ?
B3 C1 C2 B6 147.6(2) . . . . ?
B3 C1 C2 B8 38.9(2) . . . . ?
B3 C1 C2 B11 106.6(3) . . . . ?
B3 C1 B5 B6 -113.7(3) . . . . ?
B3 C1 B5 B10 -68.0(3) . . . . ?
B3 C1 B5 B4 34.7(3) . . . . ?
B3 C1 B5 B9 -5.8(4) . . . . ?
B3 C1 B4 B7 -40.6(2) . . . . ?
B3 C1 B4 B5 -143.4(3) . . . . ?
B3 C1 B4 B9 -102.9(3) . . . . ?
B3 C2 B8 B12 102.3(3) . . . . ?
B3 C2 B8 B7 38.9(2) . . . . ?
B3 C2 B8 B11 141.4(3) . . . . ?
B3 C2 B11 B6 109.3(3) . . . . ?
B3 C2 B11 B10 64.7(3) . . . . ?
B3 C2 B11 B12 1.8(4) . . . . ?
B3 C2 B11 B8 -36.5(3) . . . . ?
B3 B8 B7 B12 138.3(3) . . . . ?
B3 B8 B7 B4 38.0(3) . . . . ?
B3 B8 B7 B9 100.6(3) . . . . ?
B3 B8 B11 B6 -0.5(4) . . . . ?
B3 B8 B11 B10 -65.0(3) . . . . ?
B3 B8 B11 C2 34.5(3) . . . . ?
B3 B8 B11 B12 -101.3(3) . . . . ?
B3 B7 B4 C1 40.8(2) . . . . ?
B3 B7 B4 B5 101.0(3) . . . . ?
B3 B7 B4 B9 138.3(3) . . . . ?
B3 B7 B9 B10 64.1(3) . . . . ?
B3 B7 B9 B12 100.8(3) . . . . ?
B3 B7 B9 B5 0.9(4) . . . . ?
B3 B7 B9 B4 -36.7(3) . . . . ?
B3 B4 B9 B10 -64.4(3) . . . . ?
B3 B4 B9 B12 -1.1(4) . . . . ?
B3 B4 B9 B7 36.9(3) . . . . ?
B3 B4 B9 B5 -101.4(3) . . . . ?
B4 C1 C2 C3 -134.8(3) . . . . ?
B4 C1 C2 B6 110.7(3) . . . . ?
B4 C1 C2 B8 2.1(3) . . . . ?
B4 C1 C2 B11 69.8(3) . . . . ?
B4 C1 C2 B3 -36.9(2) . . . . ?
B4 C1 B5 B6 -148.5(3) . . . . ?
B4 C1 B5 B10 -102.7(3) . . . . ?
B4 C1 B5 B9 -40.5(3) . . . . ?
B4 C1 B3 C2 140.6(3) . . . . ?
B4 C1 B3 B8 104.6(3) . . . . ?
B4 C1 B3 B7 42.0(3) . . . . ?
B4 B7 B3 C1 -41.0(3) . . . . ?
B4 B7 B3 C2 -98.0(3) . . . . ?
B4 B7 B3 B8 -136.8(3) . . . . ?
B4 B7 B9 B10 100.8(3) . . . . ?
B4 B7 B9 B12 137.6(3) . . . . ?
B4 B7 B9 B5 37.6(3) . . . . ?
B4 B5 B9 B10 -138.6(3) . . . . ?
B4 B5 B9 B12 -101.0(3) . . . . ?
B4 B5 B9 B7 -37.5(3) . . . . ?
B9 B10 B12 B8 -100.2(3) . . . . ?
B9 B10 B12 B7 -36.9(3) . . . . ?
B9 B10 B12 B11 -136.6(3) . . . . ?
B9 B10 B11 B6 -107.9(3) . . . . ?
B9 B10 B11 C2 -59.8(3) . . . . ?
B9 B10 B11 B12 38.7(2) . . . . ?
B9 B10 B11 B8 2.8(3) . . . . ?
B9 B10 B5 B6 146.7(3) . . . . ?
B9 B10 B5 C1 98.6(3) . . . . ?
B9 B10 B5 B4 36.9(2) . . . . ?
B9 B12 B8 C2 -61.8(3) . . . . ?
B9 B12 B8 B7 38.1(3) . . . . ?
B9 B12 B8 B11 -99.3(3) . . . . ?
B9 B12 B8 B3 1.1(4) . . . . ?
B9 B12 B7 B8 -137.3(3) . . . . ?
B9 B12 B7 B3 -100.0(3) . . . . ?
B9 B12 B7 B4 -37.5(3) . . . . ?
B9 B12 B11 B6 -7.5(3) . . . . ?
B9 B12 B11 B10 -38.3(2) . . . . ?
B9 B12 B11 C2 62.6(3) . . . . ?
B9 B12 B11 B8 101.1(3) . . . . ?
B9 B7 B3 C1 -4.1(4) . . . . ?
B9 B7 B3 C2 -61.2(3) . . . . ?
B9 B7 B3 B8 -99.9(3) . . . . ?
B9 B7 B3 B4 36.9(3) . . . . ?
B9 B7 B4 C1 -97.6(3) . . . . ?
B9 B7 B4 B5 -37.4(3) . . . . ?
B9 B7 B4 B3 -138.3(3) . . . . ?
B9 B5 B4 C1 133.2(3) . . . . ?
B9 B5 B4 B7 37.5(3) . . . . ?
B9 B5 B4 B3 100.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14 6 12 0.0203 -13.9694 5.9754 11.9698 0.4369 -0.8514 0.2124
-1 4 -17 0.0169 -1.0030 4.0086 -16.9716 0.1761 0.5659 0.7885
15 -7 -9 0.0257 14.9685 -6.9762 -8.9743 -0.4918 0.7783 -0.3958
12 -10 5 0.0403 11.9774 -9.9845 5.0005 -0.5665 0.1803 -0.8333
-14 -4 -3 0.0197 -13.9803 -3.9921 -2.9990 0.0677 -0.4192 0.9399
-4 23 -5 0.0295 -3.9839 22.9620 -5.0025 0.9334 0.1946 0.3083
13 13 1 0.0389 12.9857 12.9773 0.9983 0.2888 0.5167 -0.8489
-7 -23 3 0.0308 -6.9989 -22.9618 3.0014 -0.7617 -0.5132 0.3955
6 -12 -17 0.0059 5.9775 -11.9609 -16.9617 -0.5366 0.6955 0.4932
15 0 -13 0.0171 14.9704 0.0147 -12.9701 -0.2252 0.9637 -0.2597
4 15 12 0.0466 4.0057 14.9618 11.9738 0.4977 -0.1547 -0.8475
1 19 -13 0.0198 1.0028 18.9777 -12.9843 0.7093 0.6102 0.4089
-4 -19 12 0.0509 -3.9983 -18.9772 11.9848 -0.6623 -0.6818 -0.1967

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1481060'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H37 B10 Cl2 Ir N2'
_chemical_formula_sum            'C19 H37 B10 Cl2 Ir N2'
_chemical_formula_weight         664.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H30B10N2IrCl2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.3551(4)
_cell_length_b                   15.9601(8)
_cell_length_c                   23.705(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.623(6)
_cell_angle_gamma                90
_cell_volume                     2779.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      72.0910
_cell_measurement_theta_min      3.3970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.134
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.033
_diffrn_reflns_theta_min         3.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -50.00   1.0000    4.7500
omega____ theta____ kappa____ phi______ frames
    -      -40.7934  -37.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -64.00   14.00   1.0000    4.7500
omega____ theta____ kappa____ phi______ frames
    -      -40.7934   57.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   26.00   76.00   1.0000    4.7500
omega____ theta____ kappa____ phi______ frames
    -       40.7934   37.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   19.00   61.00   1.0000    4.7500
omega____ theta____ kappa____ phi______ frames
    -       40.7934   37.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00  112.00   1.0000   21.2500
omega____ theta____ kappa____ phi______ frames
    -      104.4397  -61.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega  127.00  174.00   1.0000   21.2500
omega____ theta____ kappa____ phi______ frames
    -      104.4397   61.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00  134.00   1.0000   21.2500
omega____ theta____ kappa____ phi______ frames
    -      104.4397  -65.0000  -30.0069 97

#__ type_ start__ end____ width___ exp.time_
  8 omega   79.00  144.00   1.0000   21.2500
omega____ theta____ kappa____ phi______ frames
    -      104.4397   45.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   80.00  174.00   1.0000   21.2500
omega____ theta____ kappa____ phi______ frames
    -      104.4397   61.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   51.00   85.00   1.0000   21.2500
omega____ theta____ kappa____ phi______ frames
    -      104.4397  -45.0000  -30.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0007845000
_diffrn_orient_matrix_UB_12      -0.0683336000
_diffrn_orient_matrix_UB_13      0.0458751000
_diffrn_orient_matrix_UB_21      0.1159010000
_diffrn_orient_matrix_UB_22      -0.0568722000
_diffrn_orient_matrix_UB_23      -0.0366558000
_diffrn_orient_matrix_UB_31      0.1748427000
_diffrn_orient_matrix_UB_32      0.0374139000
_diffrn_orient_matrix_UB_33      0.0280407000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.6373 2044 8382
2 0.3627 2028 8382

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4560
_reflns_number_total             6983
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.911
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0739
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+107.2053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2022
_refine_special_details          
;
Refined as a two component twin (HKLF5, BASF 0.33)

All thermal parameters restrained with RIGU command
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6695(18) 0.3305(18)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
4.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.49595(10) 0.49722(7) 0.77649(3) 0.02558(19) Uani 1 1 d . U . . .
Cl1 Cl 0.2269(6) 0.5557(3) 0.8211(2) 0.0266(9) Uani 1 1 d . U . . .
N1 N 0.333(2) 0.3411(10) 0.8310(7) 0.031(3) Uani 1 1 d . U . . .
C1 C 0.044(4) 0.3979(18) 0.5478(11) 0.063(4) Uani 1 1 d . U . . .
H1A H -0.0353 0.3625 0.5683 0.095 Uiso 1 1 calc GR . . . .
H1B H -0.0198 0.4180 0.5142 0.095 Uiso 1 1 calc GR . . . .
H1C H 0.0819 0.4445 0.5710 0.095 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.3281(6) 0.5250(3) 0.6866(2) 0.0285(10) Uani 1 1 d . U . . .
N2 N 0.380(2) 0.3183(10) 0.7438(7) 0.030(3) Uani 1 1 d . U . . .
C2 C 0.212(4) 0.3475(18) 0.5315(10) 0.053(3) Uani 1 1 d . U . . .
C3 C 0.346(4) 0.3099(17) 0.5828(10) 0.050(3) Uani 1 1 d . U . . .
B3 B 0.217(5) 0.243(2) 0.5403(12) 0.054(3) Uani 1 1 d . U . . .
H3 H 0.1016 0.2055 0.5547 0.065 Uiso 1 1 calc R . . . .
C4 C 0.287(3) 0.3198(16) 0.6433(9) 0.043(3) Uani 1 1 d . U . . .
H4A H 0.2150 0.3704 0.6457 0.052 Uiso 1 1 calc R . . . .
H4B H 0.2097 0.2728 0.6523 0.052 Uiso 1 1 calc R . . . .
B4 B 0.209(5) 0.288(2) 0.4735(12) 0.055(3) Uani 1 1 d . U . . .
H4 H 0.0906 0.2802 0.4438 0.066 Uiso 1 1 calc R . . . .
C5 C 0.444(3) 0.3242(12) 0.6871(8) 0.034(3) Uani 1 1 d . U . . .
H5A H 0.5285 0.2788 0.6808 0.041 Uiso 1 1 calc R . . . .
H5B H 0.5089 0.3766 0.6829 0.041 Uiso 1 1 calc R . . . .
B5 B 0.329(4) 0.383(2) 0.4770(12) 0.053(3) Uani 1 1 d . U . . .
H5 H 0.2882 0.4364 0.4502 0.063 Uiso 1 1 calc R . . . .
C6 C 0.316(3) 0.2431(13) 0.7664(9) 0.032(4) Uani 1 1 d . U . . .
H6 H 0.2957 0.1926 0.7476 0.039 Uiso 1 1 calc R . . . .
B6 B 0.418(4) 0.396(2) 0.5470(11) 0.051(3) Uani 1 1 d . U . . .
H6A H 0.4366 0.4581 0.5662 0.061 Uiso 1 1 calc R . . . .
C7 C 0.289(3) 0.2594(13) 0.8203(9) 0.034(4) Uani 1 1 d . U . . .
H7 H 0.2477 0.2214 0.8464 0.041 Uiso 1 1 calc R . . . .
B7 B 0.445(4) 0.219(2) 0.5615(12) 0.052(3) Uani 1 1 d . U . . .
H7A H 0.4807 0.1660 0.5899 0.063 Uiso 1 1 calc R . . . .
C8 C 0.392(2) 0.3819(11) 0.7834(8) 0.024(2) Uani 1 1 d . U . . .
B8 B 0.364(5) 0.202(2) 0.4913(12) 0.056(3) Uani 1 1 d . U . . .
H8 H 0.3490 0.1389 0.4739 0.067 Uiso 1 1 calc R . . . .
C9 C 0.329(4) 0.3790(15) 0.8874(10) 0.047(6) Uani 1 1 d . U . . .
H9A H 0.4269 0.3566 0.9111 0.071 Uiso 1 1 calc GR . . . .
H9B H 0.2151 0.3667 0.9035 0.071 Uiso 1 1 calc GR . . . .
H9C H 0.3435 0.4386 0.8843 0.071 Uiso 1 1 calc GR . . . .
B9 B 0.435(5) 0.289(2) 0.4507(12) 0.054(3) Uani 1 1 d . U . . .
H9 H 0.4656 0.2809 0.4061 0.064 Uiso 1 1 calc R . . . .
C10 C 0.760(3) 0.4595(13) 0.8066(9) 0.030(2) Uani 1 1 d . U . . .
B10 B 0.560(4) 0.3598(19) 0.4956(12) 0.052(3) Uani 1 1 d . U . . .
H10 H 0.6700 0.3989 0.4802 0.062 Uiso 1 1 calc R . . . .
C11 C 0.762(3) 0.4864(14) 0.7524(9) 0.036(2) Uani 1 1 d . U . . .
B11 B 0.567(5) 0.314(2) 0.5643(12) 0.051(3) Uani 1 1 d . U . . .
H11 H 0.6831 0.3218 0.5947 0.061 Uiso 1 1 calc R . . . .
C12 C 0.720(3) 0.5790(13) 0.7522(10) 0.034(2) Uani 1 1 d . U . . .
B12 B 0.580(4) 0.249(2) 0.5041(12) 0.053(3) Uani 1 1 d . U . . .
H12 H 0.7065 0.2165 0.4942 0.064 Uiso 1 1 calc R . . . .
C13 C 0.683(3) 0.5991(13) 0.8058(10) 0.034(2) Uani 1 1 d . U . . .
C14 C 0.698(3) 0.5287(12) 0.8433(9) 0.033(2) Uani 1 1 d . U . . .
C15 C 0.817(3) 0.3776(13) 0.8300(11) 0.042(4) Uani 1 1 d . U . . .
H15A H 0.8165 0.3794 0.8704 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.9378 0.3649 0.8186 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.7346 0.3350 0.8160 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.853(3) 0.4468(15) 0.7035(10) 0.045(4) Uani 1 1 d . U . . .
H16A H 0.8134 0.3898 0.6994 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.9825 0.4482 0.7105 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.8212 0.4773 0.6696 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.727(3) 0.6346(15) 0.6995(10) 0.043(4) Uani 1 1 d . U . . .
H17A H 0.7062 0.6008 0.6663 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.8439 0.6608 0.6986 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.6340 0.6769 0.7006 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.613(3) 0.6843(13) 0.8252(11) 0.044(4) Uani 1 1 d . U . . .
H18A H 0.6068 0.7224 0.7938 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.6937 0.7062 0.8544 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.4933 0.6778 0.8394 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.683(3) 0.5295(14) 0.9055(9) 0.044(4) Uani 1 1 d . U . . .
H19A H 0.6038 0.5742 0.9159 0.066 Uiso 1 1 calc GR . . . .
H19B H 0.8013 0.5377 0.9234 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.6339 0.4770 0.9175 0.066 Uiso 1 1 calc GR . . . .


_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 Cl1 2.469(4) . ?
Ir1 Cl2 2.454(5) . ?
Ir1 C8 2.002(18) . ?
Ir1 C10 2.12(2) . ?
Ir1 C11 2.069(19) . ?
Ir1 C12 2.20(2) . ?
Ir1 C13 2.22(2) . ?
Ir1 C14 2.18(2) . ?
N1 C7 1.36(3) . ?
N1 C8 1.39(2) . ?
N1 C9 1.47(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.54(4) . ?
N2 C5 1.45(3) . ?
N2 C6 1.40(2) . ?
N2 C8 1.38(2) . ?
C2 C3 1.64(4) . ?
C2 B3 1.69(4) . ?
C2 B4 1.67(4) . ?
C2 B5 1.68(4) . ?
C2 B6 1.73(4) . ?
C3 B3 1.73(4) . ?
C3 C4 1.52(3) . ?
C3 B6 1.71(4) . ?
C3 B7 1.72(4) . ?
C3 B11 1.70(4) . ?
B3 H3 1.1000 . ?
B3 B4 1.74(4) . ?
B3 B7 1.77(4) . ?
B3 B8 1.75(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.52(3) . ?
B4 H4 1.1000 . ?
B4 B5 1.76(5) . ?
B4 B8 1.81(5) . ?
B4 B9 1.77(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
B5 H5 1.1000 . ?
B5 B6 1.77(4) . ?
B5 B9 1.81(4) . ?
B5 B10 1.77(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.33(3) . ?
B6 H6A 1.1000 . ?
B6 B10 1.74(4) . ?
B6 B11 1.74(4) . ?
C7 H7 0.9300 . ?
B7 H7A 1.1000 . ?
B7 B8 1.76(4) . ?
B7 B11 1.76(4) . ?
B7 B12 1.79(4) . ?
B8 H8 1.1000 . ?
B8 B9 1.77(4) . ?
B8 B12 1.77(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
B9 H9 1.1000 . ?
B9 B10 1.78(4) . ?
B9 B12 1.74(4) . ?
C10 C11 1.36(3) . ?
C10 C14 1.49(3) . ?
C10 C15 1.47(3) . ?
B10 H10 1.1000 . ?
B10 B11 1.79(4) . ?
B10 B12 1.78(4) . ?
C11 C12 1.51(3) . ?
C11 C16 1.50(3) . ?
B11 H11 1.1000 . ?
B11 B12 1.77(4) . ?
C12 C13 1.35(3) . ?
C12 C17 1.54(3) . ?
B12 H12 1.1000 . ?
C13 C14 1.43(3) . ?
C13 C18 1.53(3) . ?
C14 C19 1.48(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ir1 Cl1 85.53(15) . . ?
C8 Ir1 Cl1 89.8(5) . . ?
C8 Ir1 Cl2 93.3(5) . . ?
C8 Ir1 C10 93.3(7) . . ?
C8 Ir1 C11 108.3(8) . . ?
C8 Ir1 C12 149.4(8) . . ?
C8 Ir1 C13 151.8(8) . . ?
C8 Ir1 C14 113.7(7) . . ?
C10 Ir1 Cl1 134.5(6) . . ?
C10 Ir1 Cl2 139.4(6) . . ?
C10 Ir1 C12 64.7(8) . . ?
C10 Ir1 C13 63.9(8) . . ?
C10 Ir1 C14 40.5(7) . . ?
C11 Ir1 Cl1 159.4(6) . . ?
C11 Ir1 Cl2 102.7(6) . . ?
C11 Ir1 C10 37.7(8) . . ?
C11 Ir1 C12 41.3(8) . . ?
C11 Ir1 C13 64.5(8) . . ?
C11 Ir1 C14 66.4(8) . . ?
C12 Ir1 Cl1 120.8(6) . . ?
C12 Ir1 Cl2 91.1(6) . . ?
C12 Ir1 C13 35.6(8) . . ?
C13 Ir1 Cl1 94.9(6) . . ?
C13 Ir1 Cl2 114.8(6) . . ?
C14 Ir1 Cl1 97.7(6) . . ?
C14 Ir1 Cl2 152.7(5) . . ?
C14 Ir1 C12 63.9(8) . . ?
C14 Ir1 C13 38.0(8) . . ?
C7 N1 C8 112.1(17) . . ?
C7 N1 C9 123.4(18) . . ?
C8 N1 C9 124.4(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C6 N2 C5 122.6(16) . . ?
C8 N2 C5 124.6(16) . . ?
C8 N2 C6 112.4(16) . . ?
C1 C2 C3 118(2) . . ?
C1 C2 B3 120(2) . . ?
C1 C2 B4 122(2) . . ?
C1 C2 B5 118(2) . . ?
C1 C2 B6 115(2) . . ?
C3 C2 B3 62.5(17) . . ?
C3 C2 B4 113(2) . . ?
C3 C2 B5 112(2) . . ?
C3 C2 B6 61.0(16) . . ?
B3 C2 B6 114(2) . . ?
B4 C2 B3 62.2(18) . . ?
B4 C2 B5 63.1(18) . . ?
B4 C2 B6 114(2) . . ?
B5 C2 B3 115(2) . . ?
B5 C2 B6 62.5(16) . . ?
C2 C3 B3 60.0(17) . . ?
C2 C3 B6 61.9(16) . . ?
C2 C3 B7 110(2) . . ?
C2 C3 B11 110.0(19) . . ?
C4 C3 C2 118(2) . . ?
C4 C3 B3 116(2) . . ?
C4 C3 B6 119(2) . . ?
C4 C3 B7 121(2) . . ?
C4 C3 B11 124(2) . . ?
B6 C3 B3 113(2) . . ?
B6 C3 B7 113(2) . . ?
B7 C3 B3 61.9(18) . . ?
B11 C3 B3 112(2) . . ?
B11 C3 B6 61.4(17) . . ?
B11 C3 B7 62.0(17) . . ?
C2 B3 C3 57.5(16) . . ?
C2 B3 H3 124.1 . . ?
C2 B3 B4 58.5(17) . . ?
C2 B3 B7 105(2) . . ?
C2 B3 B8 107(2) . . ?
C3 B3 H3 124.3 . . ?
C3 B3 B4 106(2) . . ?
C3 B3 B7 58.7(17) . . ?
C3 B3 B8 106(2) . . ?
B4 B3 H3 120.8 . . ?
B4 B3 B7 110(2) . . ?
B4 B3 B8 62.7(19) . . ?
B7 B3 H3 121.9 . . ?
B8 B3 H3 121.3 . . ?
B8 B3 B7 59.9(17) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114(2) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C2 B4 B3 59.3(17) . . ?
C2 B4 H4 124.5 . . ?
C2 B4 B5 58.6(17) . . ?
C2 B4 B8 105(2) . . ?
C2 B4 B9 105(2) . . ?
B3 B4 H4 122.0 . . ?
B3 B4 B5 109(2) . . ?
B3 B4 B8 58.9(18) . . ?
B3 B4 B9 107(2) . . ?
B5 B4 H4 120.3 . . ?
B5 B4 B8 109(2) . . ?
B5 B4 B9 61.7(18) . . ?
B8 B4 H4 122.8 . . ?
B9 B4 H4 122.3 . . ?
B9 B4 B8 59.3(18) . . ?
N2 C5 C4 111.1(17) . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C2 B5 B4 58.2(17) . . ?
C2 B5 H5 124.5 . . ?
C2 B5 B6 60.0(16) . . ?
C2 B5 B9 103(2) . . ?
C2 B5 B10 105(2) . . ?
B4 B5 H5 121.5 . . ?
B4 B5 B6 108(2) . . ?
B4 B5 B9 59.5(18) . . ?
B4 B5 B10 108(2) . . ?
B6 B5 H5 122.0 . . ?
B6 B5 B9 106(2) . . ?
B6 B5 B10 58.7(17) . . ?
B9 B5 H5 123.8 . . ?
B10 B5 H5 122.6 . . ?
B10 B5 B9 59.5(17) . . ?
N2 C6 H6 127.3 . . ?
C7 C6 N2 105.4(18) . . ?
C7 C6 H6 127.3 . . ?
C2 B6 B5 57.5(16) . . ?
C2 B6 H6A 125.6 . . ?
C2 B6 B10 105(2) . . ?
C2 B6 B11 104(2) . . ?
C3 B6 C2 57.2(15) . . ?
C3 B6 B5 105(2) . . ?
C3 B6 H6A 123.7 . . ?
C3 B6 B10 107(2) . . ?
C3 B6 B11 59.1(17) . . ?
B5 B6 H6A 121.9 . . ?
B10 B6 B5 60.6(17) . . ?
B10 B6 H6A 121.6 . . ?
B10 B6 B11 61.8(17) . . ?
B11 B6 B5 109(2) . . ?
B11 B6 H6A 121.2 . . ?
N1 C7 H7 125.6 . . ?
C6 C7 N1 108.9(19) . . ?
C6 C7 H7 125.6 . . ?
C3 B7 B3 59.3(17) . . ?
C3 B7 H7A 124.0 . . ?
C3 B7 B8 106(2) . . ?
C3 B7 B11 58.6(17) . . ?
C3 B7 B12 104(2) . . ?
B3 B7 H7A 122.4 . . ?
B3 B7 B12 106(2) . . ?
B8 B7 B3 59.3(17) . . ?
B8 B7 H7A 122.0 . . ?
B8 B7 B11 108(2) . . ?
B8 B7 B12 59.7(17) . . ?
B11 B7 B3 107(2) . . ?
B11 B7 H7A 121.7 . . ?
B11 B7 B12 59.6(16) . . ?
B12 B7 H7A 123.3 . . ?
N1 C8 Ir1 129.2(14) . . ?
N2 C8 Ir1 129.3(14) . . ?
N2 C8 N1 101.2(15) . . ?
B3 B8 B4 58.4(17) . . ?
B3 B8 B7 60.8(17) . . ?
B3 B8 H8 122.1 . . ?
B3 B8 B9 106(2) . . ?
B3 B8 B12 108(2) . . ?
B4 B8 H8 123.4 . . ?
B7 B8 B4 107(2) . . ?
B7 B8 H8 121.0 . . ?
B7 B8 B9 108(2) . . ?
B7 B8 B12 61.0(17) . . ?
B9 B8 B4 59.2(18) . . ?
B9 B8 H8 122.8 . . ?
B12 B8 B4 106(2) . . ?
B12 B8 H8 122.0 . . ?
B12 B8 B9 58.7(17) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B4 B9 B5 58.7(18) . . ?
B4 B9 B8 61.5(19) . . ?
B4 B9 H9 121.8 . . ?
B4 B9 B10 107(2) . . ?
B5 B9 H9 122.5 . . ?
B8 B9 B5 108(2) . . ?
B8 B9 H9 120.6 . . ?
B8 B9 B10 109(2) . . ?
B10 B9 B5 59.1(17) . . ?
B10 B9 H9 121.9 . . ?
B12 B9 B4 109(2) . . ?
B12 B9 B5 108(2) . . ?
B12 B9 B8 60.4(17) . . ?
B12 B9 H9 120.8 . . ?
B12 B9 B10 60.9(18) . . ?
C11 C10 Ir1 68.9(12) . . ?
C11 C10 C14 109.6(19) . . ?
C11 C10 C15 128(2) . . ?
C14 C10 Ir1 71.7(11) . . ?
C15 C10 Ir1 128.2(14) . . ?
C15 C10 C14 122(2) . . ?
B5 B10 B9 61.4(18) . . ?
B5 B10 H10 120.9 . . ?
B5 B10 B11 108(2) . . ?
B5 B10 B12 108(2) . . ?
B6 B10 B5 60.6(17) . . ?
B6 B10 B9 109(2) . . ?
B6 B10 H10 121.4 . . ?
B6 B10 B11 59.4(17) . . ?
B6 B10 B12 107(2) . . ?
B9 B10 H10 122.0 . . ?
B9 B10 B11 106(2) . . ?
B9 B10 B12 58.4(17) . . ?
B11 B10 H10 123.0 . . ?
B12 B10 H10 122.6 . . ?
B12 B10 B11 59.3(17) . . ?
C10 C11 Ir1 73.4(12) . . ?
C10 C11 C12 107.5(19) . . ?
C10 C11 C16 128(2) . . ?
C12 C11 Ir1 73.9(11) . . ?
C16 C11 Ir1 135.2(15) . . ?
C16 C11 C12 120.5(19) . . ?
C3 B11 B6 59.5(17) . . ?
C3 B11 B7 59.4(18) . . ?
C3 B11 B10 105(2) . . ?
C3 B11 H11 123.9 . . ?
C3 B11 B12 106(2) . . ?
B6 B11 B7 109(2) . . ?
B6 B11 B10 58.8(16) . . ?
B6 B11 H11 121.7 . . ?
B6 B11 B12 108(2) . . ?
B7 B11 B10 109(2) . . ?
B7 B11 H11 120.4 . . ?
B7 B11 B12 61.0(17) . . ?
B10 B11 H11 122.5 . . ?
B12 B11 B10 60.2(16) . . ?
B12 B11 H11 121.8 . . ?
C11 C12 Ir1 64.7(11) . . ?
C11 C12 C17 123.6(19) . . ?
C13 C12 Ir1 73.1(13) . . ?
C13 C12 C11 106.3(19) . . ?
C13 C12 C17 130(2) . . ?
C17 C12 Ir1 127.5(15) . . ?
B7 B12 H12 122.4 . . ?
B8 B12 B7 59.2(16) . . ?
B8 B12 B10 109(2) . . ?
B8 B12 H12 121.6 . . ?
B9 B12 B7 108(2) . . ?
B9 B12 B8 60.8(18) . . ?
B9 B12 B10 60.7(18) . . ?
B9 B12 B11 109(2) . . ?
B9 B12 H12 121.0 . . ?
B10 B12 B7 108(2) . . ?
B10 B12 H12 121.0 . . ?
B11 B12 B7 59.4(16) . . ?
B11 B12 B8 108(2) . . ?
B11 B12 B10 60.5(17) . . ?
B11 B12 H12 121.8 . . ?
C12 C13 Ir1 71.3(12) . . ?
C12 C13 C14 112.6(19) . . ?
C12 C13 C18 125(2) . . ?
C14 C13 Ir1 69.4(11) . . ?
C14 C13 C18 122(2) . . ?
C18 C13 Ir1 122.2(15) . . ?
C10 C14 Ir1 67.8(11) . . ?
C13 C14 Ir1 72.5(12) . . ?
C13 C14 C10 103.7(18) . . ?
C13 C14 C19 127.1(19) . . ?
C19 C14 Ir1 130.3(15) . . ?
C19 C14 C10 128.6(19) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C10 C11 C12 66.6(13) . . . . ?
Ir1 C10 C11 C16 -135(2) . . . . ?
Ir1 C10 C14 C13 -64.4(13) . . . . ?
Ir1 C10 C14 C19 125(2) . . . . ?
Ir1 C11 C12 C13 61.8(15) . . . . ?
Ir1 C11 C12 C17 -119.7(19) . . . . ?
Ir1 C12 C13 C14 57.1(16) . . . . ?
Ir1 C12 C13 C18 -117(2) . . . . ?
Ir1 C13 C14 C10 61.1(13) . . . . ?
Ir1 C13 C14 C19 -128(2) . . . . ?
C1 C2 C3 B3 111(3) . . . . ?
C1 C2 C3 C4 6(4) . . . . ?
C1 C2 C3 B6 -105(3) . . . . ?
C1 C2 C3 B7 149(2) . . . . ?
C1 C2 C3 B11 -144(2) . . . . ?
C1 C2 B3 C3 -108(2) . . . . ?
C1 C2 B3 B4 112(3) . . . . ?
C1 C2 B3 B7 -143(2) . . . . ?
C1 C2 B3 B8 154(2) . . . . ?
C1 C2 B4 B3 -110(3) . . . . ?
C1 C2 B4 B5 107(3) . . . . ?
C1 C2 B4 B8 -149(2) . . . . ?
C1 C2 B4 B9 149(2) . . . . ?
C1 C2 B5 B4 -113(3) . . . . ?
C1 C2 B5 B6 105(3) . . . . ?
C1 C2 B5 B9 -154(2) . . . . ?
C1 C2 B5 B10 144(2) . . . . ?
C1 C2 B6 C3 109(2) . . . . ?
C1 C2 B6 B5 -110(3) . . . . ?
C1 C2 B6 B10 -150(2) . . . . ?
C1 C2 B6 B11 146(2) . . . . ?
N2 C6 C7 N1 0(2) . . . . ?
C2 C3 B3 B4 35(2) . . . . ?
C2 C3 B3 B7 139(2) . . . . ?
C2 C3 B3 B8 100(2) . . . . ?
C2 C3 C4 C5 -152(2) . . . . ?
C2 C3 B6 B5 -33(2) . . . . ?
C2 C3 B6 B10 -97(2) . . . . ?
C2 C3 B6 B11 -137(2) . . . . ?
C2 C3 B7 B3 -37(2) . . . . ?
C2 C3 B7 B8 1(3) . . . . ?
C2 C3 B7 B11 103(2) . . . . ?
C2 C3 B7 B12 63(3) . . . . ?
C2 C3 B11 B6 40(2) . . . . ?
C2 C3 B11 B7 -102(2) . . . . ?
C2 C3 B11 B10 1(3) . . . . ?
C2 C3 B11 B12 -62(3) . . . . ?
C2 B3 B4 B5 33(2) . . . . ?
C2 B3 B4 B8 134(2) . . . . ?
C2 B3 B4 B9 98(2) . . . . ?
C2 B3 B7 C3 35.2(18) . . . . ?
C2 B3 B7 B8 -101(2) . . . . ?
C2 B3 B7 B11 0(3) . . . . ?
C2 B3 B7 B12 -62(2) . . . . ?
C2 B3 B8 B4 -39(2) . . . . ?
C2 B3 B8 B7 98(2) . . . . ?
C2 B3 B8 B9 -3(3) . . . . ?
C2 B3 B8 B12 58(3) . . . . ?
C2 B4 B5 B6 35(2) . . . . ?
C2 B4 B5 B9 133(2) . . . . ?
C2 B4 B5 B10 97(2) . . . . ?
C2 B4 B8 B3 39(2) . . . . ?
C2 B4 B8 B7 1(3) . . . . ?
C2 B4 B8 B9 -99(2) . . . . ?
C2 B4 B8 B12 -63(2) . . . . ?
C2 B4 B9 B5 -40(2) . . . . ?
C2 B4 B9 B8 98(2) . . . . ?
C2 B4 B9 B10 -5(3) . . . . ?
C2 B4 B9 B12 60(3) . . . . ?
C2 B5 B6 C3 33(2) . . . . ?
C2 B5 B6 B10 134(2) . . . . ?
C2 B5 B6 B11 95(2) . . . . ?
C2 B5 B9 B4 40(2) . . . . ?
C2 B5 B9 B8 2(3) . . . . ?
C2 B5 B9 B10 -100(2) . . . . ?
C2 B5 B9 B12 -62(3) . . . . ?
C2 B5 B10 B6 -40(2) . . . . ?
C2 B5 B10 B9 97(2) . . . . ?
C2 B5 B10 B11 -2(3) . . . . ?
C2 B5 B10 B12 60(3) . . . . ?
C2 B6 B10 B5 39(2) . . . . ?
C2 B6 B10 B9 -1(3) . . . . ?
C2 B6 B10 B11 -99(2) . . . . ?
C2 B6 B10 B12 -63(3) . . . . ?
C2 B6 B11 C3 -36.2(17) . . . . ?
C2 B6 B11 B7 -2(2) . . . . ?
C2 B6 B11 B10 99(2) . . . . ?
C2 B6 B11 B12 62(3) . . . . ?
C3 C2 B3 B4 -140(2) . . . . ?
C3 C2 B3 B7 -35.7(18) . . . . ?
C3 C2 B3 B8 -98(2) . . . . ?
C3 C2 B4 B3 38(2) . . . . ?
C3 C2 B4 B5 -105(2) . . . . ?
C3 C2 B4 B8 -1(3) . . . . ?
C3 C2 B4 B9 -63(3) . . . . ?
C3 C2 B5 B4 105(2) . . . . ?
C3 C2 B5 B6 -36(2) . . . . ?
C3 C2 B5 B9 64(3) . . . . ?
C3 C2 B5 B10 3(3) . . . . ?
C3 C2 B6 B5 141(2) . . . . ?
C3 C2 B6 B10 101(2) . . . . ?
C3 C2 B6 B11 37.1(18) . . . . ?
C3 B3 B4 C2 -34(2) . . . . ?
C3 B3 B4 B5 -1(3) . . . . ?
C3 B3 B4 B8 100(2) . . . . ?
C3 B3 B4 B9 64(3) . . . . ?
C3 B3 B7 B8 -136(2) . . . . ?
C3 B3 B7 B11 -35.0(18) . . . . ?
C3 B3 B7 B12 -98(2) . . . . ?
C3 B3 B8 B4 -100(2) . . . . ?
C3 B3 B8 B7 38(2) . . . . ?
C3 B3 B8 B9 -64(3) . . . . ?
C3 B3 B8 B12 -2(3) . . . . ?
C3 C4 C5 N2 -169.7(19) . . . . ?
C3 B6 B10 B5 98(2) . . . . ?
C3 B6 B10 B9 59(3) . . . . ?
C3 B6 B10 B11 -39(2) . . . . ?
C3 B6 B10 B12 -3(3) . . . . ?
C3 B6 B11 B7 33.9(18) . . . . ?
C3 B6 B11 B10 135(2) . . . . ?
C3 B6 B11 B12 99(2) . . . . ?
C3 B7 B8 B3 -38(2) . . . . ?
C3 B7 B8 B4 -1(3) . . . . ?
C3 B7 B8 B9 61(3) . . . . ?
C3 B7 B8 B12 98(2) . . . . ?
C3 B7 B11 B6 -34.0(18) . . . . ?
C3 B7 B11 B10 -97(2) . . . . ?
C3 B7 B11 B12 -134(2) . . . . ?
C3 B7 B12 B8 -100(2) . . . . ?
C3 B7 B12 B9 -62(3) . . . . ?
C3 B7 B12 B10 2(3) . . . . ?
C3 B7 B12 B11 39(2) . . . . ?
C3 B11 B12 B7 -40(2) . . . . ?
C3 B11 B12 B8 -4(3) . . . . ?
C3 B11 B12 B9 60(3) . . . . ?
C3 B11 B12 B10 98(2) . . . . ?
B3 C2 C3 C4 -106(3) . . . . ?
B3 C2 C3 B6 144(2) . . . . ?
B3 C2 C3 B7 38(2) . . . . ?
B3 C2 C3 B11 105(2) . . . . ?
B3 C2 B4 B5 -143(2) . . . . ?
B3 C2 B4 B8 -39(2) . . . . ?
B3 C2 B4 B9 -101(2) . . . . ?
B3 C2 B5 B4 36(2) . . . . ?
B3 C2 B5 B6 -105(3) . . . . ?
B3 C2 B5 B9 -4(3) . . . . ?
B3 C2 B5 B10 -66(3) . . . . ?
B3 C2 B6 C3 -35(2) . . . . ?
B3 C2 B6 B5 107(2) . . . . ?
B3 C2 B6 B10 67(3) . . . . ?
B3 C2 B6 B11 2(3) . . . . ?
B3 C3 C4 C5 140(2) . . . . ?
B3 C3 B6 C2 33(2) . . . . ?
B3 C3 B6 B5 0(3) . . . . ?
B3 C3 B6 B10 -63(3) . . . . ?
B3 C3 B6 B11 -104(2) . . . . ?
B3 C3 B7 B8 38(2) . . . . ?
B3 C3 B7 B11 140(2) . . . . ?
B3 C3 B7 B12 100(2) . . . . ?
B3 C3 B11 B6 104(2) . . . . ?
B3 C3 B11 B7 -38(2) . . . . ?
B3 C3 B11 B10 66(3) . . . . ?
B3 C3 B11 B12 3(3) . . . . ?
B3 B4 B5 C2 -33(2) . . . . ?
B3 B4 B5 B6 1(3) . . . . ?
B3 B4 B5 B9 100(2) . . . . ?
B3 B4 B5 B10 64(3) . . . . ?
B3 B4 B8 B7 -38(2) . . . . ?
B3 B4 B8 B9 -139(2) . . . . ?
B3 B4 B8 B12 -102(2) . . . . ?
B3 B4 B9 B5 -102(2) . . . . ?
B3 B4 B9 B8 36(2) . . . . ?
B3 B4 B9 B10 -67(3) . . . . ?
B3 B4 B9 B12 -2(3) . . . . ?
B3 B7 B8 B4 37(2) . . . . ?
B3 B7 B8 B9 99(3) . . . . ?
B3 B7 B8 B12 136(2) . . . . ?
B3 B7 B11 C3 35.3(18) . . . . ?
B3 B7 B11 B6 1(3) . . . . ?
B3 B7 B11 B10 -61(3) . . . . ?
B3 B7 B11 B12 -99(2) . . . . ?
B3 B7 B12 B8 -38(2) . . . . ?
B3 B7 B12 B9 -1(3) . . . . ?
B3 B7 B12 B10 64(3) . . . . ?
B3 B7 B12 B11 101(2) . . . . ?
B3 B8 B9 B4 -36(2) . . . . ?
B3 B8 B9 B5 1(3) . . . . ?
B3 B8 B9 B10 64(3) . . . . ?
B3 B8 B9 B12 102(2) . . . . ?
B3 B8 B12 B7 40(2) . . . . ?
B3 B8 B12 B9 -98(2) . . . . ?
B3 B8 B12 B10 -60(3) . . . . ?
B3 B8 B12 B11 4(3) . . . . ?
C4 C3 B3 C2 109(3) . . . . ?
C4 C3 B3 B4 144(2) . . . . ?
C4 C3 B3 B7 -112(3) . . . . ?
C4 C3 B3 B8 -151(2) . . . . ?
C4 C3 B6 C2 -108(3) . . . . ?
C4 C3 B6 B5 -142(2) . . . . ?
C4 C3 B6 B10 155(2) . . . . ?
C4 C3 B6 B11 115(3) . . . . ?
C4 C3 B7 B3 105(3) . . . . ?
C4 C3 B7 B8 144(2) . . . . ?
C4 C3 B7 B11 -114(3) . . . . ?
C4 C3 B7 B12 -154(2) . . . . ?
C4 C3 B11 B6 -108(3) . . . . ?
C4 C3 B11 B7 110(3) . . . . ?
C4 C3 B11 B10 -147(2) . . . . ?
C4 C3 B11 B12 150(2) . . . . ?
B4 C2 C3 B3 -38(2) . . . . ?
B4 C2 C3 C4 -144(2) . . . . ?
B4 C2 C3 B6 106(2) . . . . ?
B4 C2 C3 B7 0(3) . . . . ?
B4 C2 C3 B11 66(3) . . . . ?
B4 C2 B3 C3 140(2) . . . . ?
B4 C2 B3 B7 104(2) . . . . ?
B4 C2 B3 B8 42(2) . . . . ?
B4 C2 B5 B6 -141(2) . . . . ?
B4 C2 B5 B9 -40(2) . . . . ?
B4 C2 B5 B10 -102(2) . . . . ?
B4 C2 B6 C3 -103(2) . . . . ?
B4 C2 B6 B5 38(2) . . . . ?
B4 C2 B6 B10 -2(3) . . . . ?
B4 C2 B6 B11 -66(3) . . . . ?
B4 B3 B7 C3 97(2) . . . . ?
B4 B3 B7 B8 -39(2) . . . . ?
B4 B3 B7 B11 62(3) . . . . ?
B4 B3 B7 B12 -1(3) . . . . ?
B4 B3 B8 B7 138(2) . . . . ?
B4 B3 B8 B9 36(2) . . . . ?
B4 B3 B8 B12 98(2) . . . . ?
B4 B5 B6 C2 -34(2) . . . . ?
B4 B5 B6 C3 -1(3) . . . . ?
B4 B5 B6 B10 100(2) . . . . ?
B4 B5 B6 B11 61(3) . . . . ?
B4 B5 B9 B8 -38(2) . . . . ?
B4 B5 B9 B10 -139(2) . . . . ?
B4 B5 B9 B12 -102(2) . . . . ?
B4 B5 B10 B6 -101(2) . . . . ?
B4 B5 B10 B9 36.1(19) . . . . ?
B4 B5 B10 B11 -63(3) . . . . ?
B4 B5 B10 B12 0(3) . . . . ?
B4 B8 B9 B5 37(2) . . . . ?
B4 B8 B9 B10 99(2) . . . . ?
B4 B8 B9 B12 138(2) . . . . ?
B4 B8 B12 B7 101(2) . . . . ?
B4 B8 B12 B9 -37.1(19) . . . . ?
B4 B8 B12 B10 1(3) . . . . ?
B4 B8 B12 B11 65(2) . . . . ?
B4 B9 B10 B5 -36(2) . . . . ?
B4 B9 B10 B6 4(3) . . . . ?
B4 B9 B10 B11 66(3) . . . . ?
B4 B9 B10 B12 103(2) . . . . ?
B4 B9 B12 B7 2(3) . . . . ?
B4 B9 B12 B8 39(2) . . . . ?
B4 B9 B12 B10 -99(2) . . . . ?
B4 B9 B12 B11 -61(3) . . . . ?
C5 N2 C6 C7 173.0(18) . . . . ?
C5 N2 C8 Ir1 0(3) . . . . ?
C5 N2 C8 N1 -172.9(17) . . . . ?
B5 C2 C3 B3 -107(2) . . . . ?
B5 C2 C3 C4 147(2) . . . . ?
B5 C2 C3 B6 37(2) . . . . ?
B5 C2 C3 B7 -69(3) . . . . ?
B5 C2 C3 B11 -3(3) . . . . ?
B5 C2 B3 C3 103(2) . . . . ?
B5 C2 B3 B4 -36(2) . . . . ?
B5 C2 B3 B7 68(3) . . . . ?
B5 C2 B3 B8 5(3) . . . . ?
B5 C2 B4 B3 143(2) . . . . ?
B5 C2 B4 B8 104(2) . . . . ?
B5 C2 B4 B9 42(2) . . . . ?
B5 C2 B6 C3 -141(2) . . . . ?
B5 C2 B6 B10 -40(2) . . . . ?
B5 C2 B6 B11 -104(2) . . . . ?
B5 B4 B8 B3 101(2) . . . . ?
B5 B4 B8 B7 63(3) . . . . ?
B5 B4 B8 B9 -38(2) . . . . ?
B5 B4 B8 B12 -1(3) . . . . ?
B5 B4 B9 B8 139(2) . . . . ?
B5 B4 B9 B10 36(2) . . . . ?
B5 B4 B9 B12 100(2) . . . . ?
B5 B6 B10 B9 -39(2) . . . . ?
B5 B6 B10 B11 -137(2) . . . . ?
B5 B6 B10 B12 -101(2) . . . . ?
B5 B6 B11 C3 -96(2) . . . . ?
B5 B6 B11 B7 -62(3) . . . . ?
B5 B6 B11 B10 39(2) . . . . ?
B5 B6 B11 B12 2(3) . . . . ?
B5 B9 B10 B6 39(2) . . . . ?
B5 B9 B10 B11 102(2) . . . . ?
B5 B9 B10 B12 138(2) . . . . ?
B5 B9 B12 B7 64(3) . . . . ?
B5 B9 B12 B8 101(2) . . . . ?
B5 B9 B12 B10 -37(2) . . . . ?
B5 B9 B12 B11 1(3) . . . . ?
B5 B10 B11 C3 1(3) . . . . ?
B5 B10 B11 B6 -38(2) . . . . ?
B5 B10 B11 B7 63(3) . . . . ?
B5 B10 B11 B12 101(2) . . . . ?
B5 B10 B12 B7 -63(3) . . . . ?
B5 B10 B12 B8 0(3) . . . . ?
B5 B10 B12 B9 38(2) . . . . ?
B5 B10 B12 B11 -100(2) . . . . ?
C6 N2 C5 C4 73(2) . . . . ?
C6 N2 C8 Ir1 173.6(13) . . . . ?
C6 N2 C8 N1 0(2) . . . . ?
B6 C2 C3 B3 -144(2) . . . . ?
B6 C2 C3 C4 110(3) . . . . ?
B6 C2 C3 B7 -106(2) . . . . ?
B6 C2 C3 B11 -39(2) . . . . ?
B6 C2 B3 C3 34(2) . . . . ?
B6 C2 B3 B4 -106(2) . . . . ?
B6 C2 B3 B7 -2(3) . . . . ?
B6 C2 B3 B8 -64(3) . . . . ?
B6 C2 B4 B3 105(3) . . . . ?
B6 C2 B4 B5 -37(2) . . . . ?
B6 C2 B4 B8 66(3) . . . . ?
B6 C2 B4 B9 5(3) . . . . ?
B6 C2 B5 B4 141(2) . . . . ?
B6 C2 B5 B9 101(2) . . . . ?
B6 C2 B5 B10 39(2) . . . . ?
B6 C3 B3 C2 -34(2) . . . . ?
B6 C3 B3 B4 1(3) . . . . ?
B6 C3 B3 B7 105(2) . . . . ?
B6 C3 B3 B8 66(3) . . . . ?
B6 C3 C4 C5 -80(3) . . . . ?
B6 C3 B7 B3 -104(2) . . . . ?
B6 C3 B7 B8 -66(3) . . . . ?
B6 C3 B7 B11 36(2) . . . . ?
B6 C3 B7 B12 -4(3) . . . . ?
B6 C3 B11 B7 -142(2) . . . . ?
B6 C3 B11 B10 -38.7(19) . . . . ?
B6 C3 B11 B12 -101(2) . . . . ?
B6 B5 B9 B4 102(2) . . . . ?
B6 B5 B9 B8 64(3) . . . . ?
B6 B5 B9 B10 -38(2) . . . . ?
B6 B5 B9 B12 0(3) . . . . ?
B6 B5 B10 B9 137(2) . . . . ?
B6 B5 B10 B11 38(2) . . . . ?
B6 B5 B10 B12 100(2) . . . . ?
B6 B10 B11 C3 39(2) . . . . ?
B6 B10 B11 B7 101(3) . . . . ?
B6 B10 B11 B12 139(2) . . . . ?
B6 B10 B12 B7 1(3) . . . . ?
B6 B10 B12 B8 64(3) . . . . ?
B6 B10 B12 B9 102(2) . . . . ?
B6 B10 B12 B11 -36(2) . . . . ?
B6 B11 B12 B7 -102(2) . . . . ?
B6 B11 B12 B8 -66(3) . . . . ?
B6 B11 B12 B9 -2(3) . . . . ?
B6 B11 B12 B10 36(2) . . . . ?
C7 N1 C8 Ir1 -173.3(14) . . . . ?
C7 N1 C8 N2 0(2) . . . . ?
B7 C3 B3 C2 -139(2) . . . . ?
B7 C3 B3 B4 -104(2) . . . . ?
B7 C3 B3 B8 -39(2) . . . . ?
B7 C3 C4 C5 69(3) . . . . ?
B7 C3 B6 C2 101(2) . . . . ?
B7 C3 B6 B5 68(3) . . . . ?
B7 C3 B6 B10 5(3) . . . . ?
B7 C3 B6 B11 -36(2) . . . . ?
B7 C3 B11 B6 142(2) . . . . ?
B7 C3 B11 B10 103(2) . . . . ?
B7 C3 B11 B12 40.7(19) . . . . ?
B7 B3 B4 C2 -96(2) . . . . ?
B7 B3 B4 B5 -63(3) . . . . ?
B7 B3 B4 B8 38(2) . . . . ?
B7 B3 B4 B9 2(3) . . . . ?
B7 B3 B8 B4 -138(2) . . . . ?
B7 B3 B8 B9 -102(2) . . . . ?
B7 B3 B8 B12 -40(2) . . . . ?
B7 B8 B9 B4 -100(2) . . . . ?
B7 B8 B9 B5 -63(3) . . . . ?
B7 B8 B9 B10 0(3) . . . . ?
B7 B8 B9 B12 38(2) . . . . ?
B7 B8 B12 B9 -138(2) . . . . ?
B7 B8 B12 B10 -100(2) . . . . ?
B7 B8 B12 B11 -36(2) . . . . ?
B7 B11 B12 B8 36(2) . . . . ?
B7 B11 B12 B9 100(2) . . . . ?
B7 B11 B12 B10 138(2) . . . . ?
C8 N1 C7 C6 0(2) . . . . ?
C8 N2 C5 C4 -114(2) . . . . ?
C8 N2 C6 C7 -1(2) . . . . ?
B8 B3 B4 C2 -134(2) . . . . ?
B8 B3 B4 B5 -101(3) . . . . ?
B8 B3 B4 B9 -36(2) . . . . ?
B8 B3 B7 C3 136(2) . . . . ?
B8 B3 B7 B11 101(2) . . . . ?
B8 B3 B7 B12 39(2) . . . . ?
B8 B4 B5 C2 -96(2) . . . . ?
B8 B4 B5 B6 -61(3) . . . . ?
B8 B4 B5 B9 37.0(19) . . . . ?
B8 B4 B5 B10 1(3) . . . . ?
B8 B4 B9 B5 -139(2) . . . . ?
B8 B4 B9 B10 -103(2) . . . . ?
B8 B4 B9 B12 -38(2) . . . . ?
B8 B7 B11 C3 98(2) . . . . ?
B8 B7 B11 B6 64(3) . . . . ?
B8 B7 B11 B10 1(3) . . . . ?
B8 B7 B11 B12 -36(2) . . . . ?
B8 B7 B12 B9 38(2) . . . . ?
B8 B7 B12 B10 102(2) . . . . ?
B8 B7 B12 B11 139(2) . . . . ?
B8 B9 B10 B5 -100(2) . . . . ?
B8 B9 B10 B6 -61(3) . . . . ?
B8 B9 B10 B11 1(3) . . . . ?
B8 B9 B10 B12 38(2) . . . . ?
B8 B9 B12 B7 -37(2) . . . . ?
B8 B9 B12 B10 -138(2) . . . . ?
B8 B9 B12 B11 -100(2) . . . . ?
C9 N1 C7 C6 -177(2) . . . . ?
C9 N1 C8 Ir1 3(3) . . . . ?
C9 N1 C8 N2 176.3(19) . . . . ?
B9 B4 B5 C2 -133(2) . . . . ?
B9 B4 B5 B6 -98(2) . . . . ?
B9 B4 B5 B10 -36.1(19) . . . . ?
B9 B4 B8 B3 139(2) . . . . ?
B9 B4 B8 B7 101(2) . . . . ?
B9 B4 B8 B12 36.9(19) . . . . ?
B9 B5 B6 C2 -97(2) . . . . ?
B9 B5 B6 C3 -63(3) . . . . ?
B9 B5 B6 B10 38(2) . . . . ?
B9 B5 B6 B11 -1(3) . . . . ?
B9 B5 B10 B6 -137(2) . . . . ?
B9 B5 B10 B11 -99(2) . . . . ?
B9 B5 B10 B12 -36.5(19) . . . . ?
B9 B8 B12 B7 138(2) . . . . ?
B9 B8 B12 B10 38(2) . . . . ?
B9 B8 B12 B11 102(2) . . . . ?
B9 B10 B11 C3 -64(3) . . . . ?
B9 B10 B11 B6 -103(2) . . . . ?
B9 B10 B11 B7 -1(3) . . . . ?
B9 B10 B11 B12 36(2) . . . . ?
B9 B10 B12 B7 -101(2) . . . . ?
B9 B10 B12 B8 -38(2) . . . . ?
B9 B10 B12 B11 -138(2) . . . . ?
C10 C11 C12 Ir1 -66.2(14) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C10 C11 C12 C17 174.1(19) . . . . ?
B10 B5 B6 C2 -134(2) . . . . ?
B10 B5 B6 C3 -101(2) . . . . ?
B10 B5 B6 B11 -39(2) . . . . ?
B10 B5 B9 B4 139(2) . . . . ?
B10 B5 B9 B8 102(2) . . . . ?
B10 B5 B9 B12 38(2) . . . . ?
B10 B6 B11 C3 -135(2) . . . . ?
B10 B6 B11 B7 -101(2) . . . . ?
B10 B6 B11 B12 -37(2) . . . . ?
B10 B9 B12 B7 101(2) . . . . ?
B10 B9 B12 B8 138(2) . . . . ?
B10 B9 B12 B11 38(2) . . . . ?
B10 B11 B12 B7 -138(2) . . . . ?
B10 B11 B12 B8 -102(2) . . . . ?
B10 B11 B12 B9 -38(2) . . . . ?
C11 C10 C14 Ir1 58.6(14) . . . . ?
C11 C10 C14 C13 -6(2) . . . . ?
C11 C10 C14 C19 -177(2) . . . . ?
C11 C12 C13 Ir1 -56.4(13) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C11 C12 C13 C18 -173.1(19) . . . . ?
B11 C3 B3 C2 -101(2) . . . . ?
B11 C3 B3 B4 -66(3) . . . . ?
B11 C3 B3 B7 38(2) . . . . ?
B11 C3 B3 B8 -1(3) . . . . ?
B11 C3 C4 C5 -6(4) . . . . ?
B11 C3 B6 C2 137(2) . . . . ?
B11 C3 B6 B5 104(2) . . . . ?
B11 C3 B6 B10 41(2) . . . . ?
B11 C3 B7 B3 -140(2) . . . . ?
B11 C3 B7 B8 -102(2) . . . . ?
B11 C3 B7 B12 -39.7(19) . . . . ?
B11 B6 B10 B5 137(2) . . . . ?
B11 B6 B10 B9 98(2) . . . . ?
B11 B6 B10 B12 36(2) . . . . ?
B11 B7 B8 B3 -100(3) . . . . ?
B11 B7 B8 B4 -63(3) . . . . ?
B11 B7 B8 B9 -1(3) . . . . ?
B11 B7 B8 B12 36(2) . . . . ?
B11 B7 B12 B8 -139(2) . . . . ?
B11 B7 B12 B9 -102(2) . . . . ?
B11 B7 B12 B10 -37(2) . . . . ?
B11 B10 B12 B7 37(2) . . . . ?
B11 B10 B12 B8 100(2) . . . . ?
B11 B10 B12 B9 138(2) . . . . ?
C12 C13 C14 Ir1 -58.2(16) . . . . ?
C12 C13 C14 C10 3(2) . . . . ?
C12 C13 C14 C19 174(2) . . . . ?
B12 B7 B8 B3 -136(2) . . . . ?
B12 B7 B8 B4 -99(2) . . . . ?
B12 B7 B8 B9 -37(2) . . . . ?
B12 B7 B11 C3 134(2) . . . . ?
B12 B7 B11 B6 100(2) . . . . ?
B12 B7 B11 B10 38(2) . . . . ?
B12 B8 B9 B4 -138(2) . . . . ?
B12 B8 B9 B5 -101(2) . . . . ?
B12 B8 B9 B10 -38(2) . . . . ?
B12 B9 B10 B5 -138(2) . . . . ?
B12 B9 B10 B6 -99(2) . . . . ?
B12 B9 B10 B11 -37(2) . . . . ?
B12 B10 B11 C3 -100(2) . . . . ?
B12 B10 B11 B6 -139(2) . . . . ?
B12 B10 B11 B7 -38(2) . . . . ?
C14 C10 C11 Ir1 -60.3(14) . . . . ?
C14 C10 C11 C12 6(2) . . . . ?
C14 C10 C11 C16 165(2) . . . . ?
C15 C10 C11 Ir1 123(2) . . . . ?
C15 C10 C11 C12 -170.7(19) . . . . ?
C15 C10 C11 C16 -12(4) . . . . ?
C15 C10 C14 Ir1 -124.2(19) . . . . ?
C15 C10 C14 C13 171.4(18) . . . . ?
C15 C10 C14 C19 0(3) . . . . ?
C16 C11 C12 Ir1 133.4(19) . . . . ?
C16 C11 C12 C13 -164.9(19) . . . . ?
C16 C11 C12 C17 14(3) . . . . ?
C17 C12 C13 Ir1 125(2) . . . . ?
C17 C12 C13 C14 -178(2) . . . . ?
C17 C12 C13 C18 8(4) . . . . ?
C18 C13 C14 Ir1 116(2) . . . . ?
C18 C13 C14 C10 176.9(18) . . . . ?
C18 C13 C14 C19 -12(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 3 14 0.0164 0.9963 2.9885 14.0107 0.4377 -0.5681 0.6789
-1 -3 -14 0.0164 -0.9963 -2.9885 -14.0107 -0.4377 0.5681 -0.6789
-3 5 8 0.0283 -3.0013 5.0114 8.0074 0.0272 -0.9264 -0.1127
3 -5 -8 0.0283 3.0013 -5.0114 -8.0074 -0.0272 0.9264 0.1127
1 -6 12 0.0203 1.0017 -6.0080 12.0118 0.9608 0.0175 0.2872
2 2 13 0.0198 1.9962 1.9838 13.0094 0.4597 -0.3583 0.7880
-1 6 -12 0.0171 -1.0017 6.0080 -12.0118 -0.9608 -0.0175 -0.2872
-1 8 10 0.0183 -1.0047 7.9991 10.0069 -0.0868 -0.9382 0.4042
4 4 -3 0.0286 3.9949 3.9785 -3.0066 -0.4129 0.3470 0.7630
0 -2 15 0.0177 -0.0001 -2.0050 15.0139 0.8258 -0.4363 0.3460
-2 -8 5 0.0407 -1.9943 -7.9887 5.0084 0.7772 0.0396 -0.5071
0 -7 -11 0.0139 0.0050 -6.9937 -11.0074 -0.0271 0.8018 -0.5695

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6695(18)
2 0.3305(18)

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1481061'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C8 H21 B10 N2'
_chemical_formula_sum            'C8 H21 B10 Br N2'
_chemical_formula_weight         333.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H84 B40 Br4 N8'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.3901(5)
_cell_length_b                   13.1679(5)
_cell_length_c                   10.0278(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.152(4)
_cell_angle_gamma                90
_cell_volume                     1631.77(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    110.01(10)
_cell_measurement_theta_max      29.9340
_cell_measurement_theta_min      4.0440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.503
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11819
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.197
_diffrn_reflns_theta_min         2.962
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   29.00   1.0000    3.1600
omega____ theta____ kappa____ phi______ frames
    -       12.9509  -57.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00   56.00   1.0000    3.1600
omega____ theta____ kappa____ phi______ frames
    -       12.9509   37.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   37.00   78.00   1.0000    3.1600
omega____ theta____ kappa____ phi______ frames
    -       12.9509   37.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   81.00   1.0000    3.1600
omega____ theta____ kappa____ phi______ frames
    -       12.9509   57.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00  -19.00   1.0000    3.1600
omega____ theta____ kappa____ phi______ frames
    -       12.9509  -57.0000   30.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0089635000
_diffrn_orient_matrix_UB_12      -0.0526446000
_diffrn_orient_matrix_UB_13      0.0110399000
_diffrn_orient_matrix_UB_21      -0.0566119000
_diffrn_orient_matrix_UB_22      -0.0086166000
_diffrn_orient_matrix_UB_23      -0.0062068000
_diffrn_orient_matrix_UB_31      0.0022736000
_diffrn_orient_matrix_UB_32      -0.0075184000
_diffrn_orient_matrix_UB_33      -0.0698111000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3667
_reflns_number_total             4614
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B3(H3), B7(H7A), B10(H10), B8(H8), B6(H6A), B5(H5A), B11(H11), B4(H4),
  B9(H9), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br2 Br 0.5000 0.54476(3) 0.2500 0.01756(11) Uani 1 2 d S T P . .
Br1 Br 1.0000 0.51976(3) 0.7500 0.02098(11) Uani 1 2 d S T P . .
N1 N 0.81920(16) 0.72387(15) 0.55079(19) 0.0134(4) Uani 1 1 d . . . . .
N2 N 0.75721(15) 0.57600(16) 0.49302(18) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.73927(19) 0.29133(18) 0.5558(2) 0.0128(5) Uani 1 1 d . . . . .
C4 C 0.7536(2) 0.46853(17) 0.4545(3) 0.0157(5) Uani 1 1 d . . . . .
H4A H 0.8175 0.4511 0.4088 0.019 Uiso 1 1 calc R . . . .
H4B H 0.6903 0.4554 0.3945 0.019 Uiso 1 1 calc R . . . .
C3 C 0.7493(2) 0.40494(17) 0.5807(2) 0.0151(5) Uani 1 1 d . . . . .
H3A H 0.8144 0.4175 0.6380 0.018 Uiso 1 1 calc R . . . .
H3B H 0.6881 0.4271 0.6284 0.018 Uiso 1 1 calc R . . . .
C7 C 0.8452(2) 0.63406(18) 0.5027(2) 0.0150(5) Uani 1 1 d . . . . .
H7 H 0.9136 0.6149 0.4795 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6722(2) 0.63055(18) 0.5387(2) 0.0167(5) Uani 1 1 d . . . . .
H5 H 0.6016 0.6077 0.5443 0.020 Uiso 1 1 calc R . . . .
C8 C 0.8929(2) 0.80964(19) 0.5737(3) 0.0216(6) Uani 1 1 d . . . . .
H8A H 0.9640 0.7849 0.6008 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.8677 0.8523 0.6426 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.8955 0.8481 0.4926 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.7109(2) 0.72310(18) 0.5736(2) 0.0146(5) Uani 1 1 d . . . . .
H6 H 0.6717 0.7765 0.6069 0.018 Uiso 1 1 calc R . . . .
C1 C 0.6269(2) 0.23413(18) 0.5966(2) 0.0157(5) Uani 1 1 d . . . . .
H1 H 0.5605 0.2784 0.6349 0.019 Uiso 1 1 calc R . . . .
B3 B 0.7415(2) 0.2194(2) 0.6996(3) 0.0173(6) Uani 1 1 d . . . . .
H3 H 0.7535 0.2512 0.8010 0.021 Uiso 1 1 calc R . . . .
B7 B 0.8479(2) 0.2131(2) 0.5909(3) 0.0153(6) Uani 1 1 d . . . . .
H7A H 0.9301 0.2396 0.6219 0.018 Uiso 1 1 calc R . . . .
B10 B 0.7000(2) 0.1279(2) 0.3858(3) 0.0169(6) Uani 1 1 d . . . . .
H10 H 0.6866 0.0983 0.2834 0.020 Uiso 1 1 calc R . . . .
B8 B 0.7935(2) 0.0997(2) 0.6563(3) 0.0180(6) Uani 1 1 d . . . . .
H8 H 0.8404 0.0520 0.7295 0.022 Uiso 1 1 calc R . . . .
B6 B 0.6476(2) 0.2473(2) 0.4307(3) 0.0158(6) Uani 1 1 d . . . . .
H6A H 0.5996 0.2963 0.3600 0.019 Uiso 1 1 calc R . . . .
B5 B 0.5941(2) 0.1337(2) 0.4958(3) 0.0180(6) Uani 1 1 d . . . . .
H5A H 0.5111 0.1086 0.4660 0.022 Uiso 1 1 calc R . . . .
B11 B 0.7900(2) 0.2304(2) 0.4246(3) 0.0147(5) Uani 1 1 d . . . . .
H11 H 0.8350 0.2683 0.3481 0.018 Uiso 1 1 calc R . . . .
B4 B 0.6518(2) 0.1167(2) 0.6622(3) 0.0191(6) Uani 1 1 d . . . . .
H4 H 0.6060 0.0810 0.7397 0.023 Uiso 1 1 calc R . . . .
B9 B 0.7025(3) 0.0464(2) 0.5284(3) 0.0184(6) Uani 1 1 d . . . . .
H9 H 0.6907 -0.0362 0.5186 0.022 Uiso 1 1 calc R . . . .
B12 B 0.8233(2) 0.1065(2) 0.4844(3) 0.0173(6) Uani 1 1 d . . . . .
H12 H 0.8900 0.0627 0.4458 0.021 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.326(3) . ?
N1 C8 1.460(3) . ?
N1 C6 1.378(3) . ?
N2 C4 1.467(3) . ?
N2 C7 1.329(3) . ?
N2 C5 1.381(3) . ?
C2 C3 1.520(3) . ?
C2 C1 1.660(3) . ?
C2 B3 1.724(4) . ?
C2 B7 1.711(4) . ?
C2 B6 1.731(4) . ?
C2 B11 1.700(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.521(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.346(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6 0.9300 . ?
C1 H1 1.1000 . ?
C1 B3 1.705(4) . ?
C1 B6 1.711(4) . ?
C1 B5 1.696(4) . ?
C1 B4 1.699(4) . ?
B3 H3 1.1000 . ?
B3 B7 1.773(4) . ?
B3 B8 1.769(4) . ?
B3 B4 1.772(4) . ?
B7 H7A 1.1000 . ?
B7 B8 1.783(4) . ?
B7 B11 1.781(4) . ?
B7 B12 1.777(4) . ?
B10 H10 1.1000 . ?
B10 B6 1.772(4) . ?
B10 B5 1.776(4) . ?
B10 B11 1.776(4) . ?
B10 B9 1.787(4) . ?
B10 B12 1.781(4) . ?
B8 H8 1.1000 . ?
B8 B4 1.776(4) . ?
B8 B9 1.789(4) . ?
B8 B12 1.791(4) . ?
B6 H6A 1.1000 . ?
B6 B5 1.780(4) . ?
B6 B11 1.784(4) . ?
B5 H5A 1.1000 . ?
B5 B4 1.781(4) . ?
B5 B9 1.780(4) . ?
B11 H11 1.1000 . ?
B11 B12 1.777(4) . ?
B4 H4 1.1000 . ?
B4 B9 1.782(4) . ?
B9 H9 1.1000 . ?
B9 B12 1.777(4) . ?
B12 H12 1.1000 . ?

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
C7 N1 C8 125.6(2) . . ?
C7 N1 C6 108.6(2) . . ?
C6 N1 C8 125.8(2) . . ?
C7 N2 C4 125.7(2) . . ?
C7 N2 C5 108.5(2) . . ?
C5 N2 C4 125.5(2) . . ?
C3 C2 C1 117.78(19) . . ?
C3 C2 B3 114.06(19) . . ?
C3 C2 B7 120.3(2) . . ?
C3 C2 B6 119.3(2) . . ?
C3 C2 B11 124.12(19) . . ?
C1 C2 B3 60.47(15) . . ?
C1 C2 B7 109.73(18) . . ?
C1 C2 B6 60.57(15) . . ?
C1 C2 B11 109.91(18) . . ?
B3 C2 B6 113.10(18) . . ?
B7 C2 B3 62.15(15) . . ?
B7 C2 B6 114.37(19) . . ?
B11 C2 B3 113.81(19) . . ?
B11 C2 B7 62.96(16) . . ?
B11 C2 B6 62.66(16) . . ?
N2 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
N2 C4 C3 108.3(2) . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C2 C3 C4 114.37(19) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C7 N2 108.7(2) . . ?
N1 C7 H7 125.7 . . ?
N2 C7 H7 125.7 . . ?
N2 C5 H5 126.5 . . ?
C6 C5 N2 106.9(2) . . ?
C6 C5 H5 126.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C6 H6 126.4 . . ?
C5 C6 N1 107.2(2) . . ?
C5 C6 H6 126.4 . . ?
C2 C1 H1 120.5 . . ?
C2 C1 B3 61.61(15) . . ?
C2 C1 B6 61.76(15) . . ?
C2 C1 B5 112.09(19) . . ?
C2 C1 B4 112.11(19) . . ?
B3 C1 H1 117.4 . . ?
B3 C1 B6 115.08(19) . . ?
B6 C1 H1 117.0 . . ?
B5 C1 H1 117.9 . . ?
B5 C1 B3 115.17(19) . . ?
B5 C1 B6 62.98(16) . . ?
B5 C1 B4 63.29(16) . . ?
B4 C1 H1 117.8 . . ?
B4 C1 B3 62.75(17) . . ?
B4 C1 B6 115.67(19) . . ?
C2 B3 H3 123.8 . . ?
C2 B3 B7 58.59(15) . . ?
C2 B3 B8 105.57(19) . . ?
C2 B3 B4 105.7(2) . . ?
C1 B3 C2 57.91(15) . . ?
C1 B3 H3 124.5 . . ?
C1 B3 B7 104.89(19) . . ?
C1 B3 B8 104.8(2) . . ?
C1 B3 B4 58.47(16) . . ?
B7 B3 H3 122.0 . . ?
B8 B3 H3 122.6 . . ?
B8 B3 B7 60.46(16) . . ?
B8 B3 B4 60.19(17) . . ?
B4 B3 H3 121.8 . . ?
B4 B3 B7 108.5(2) . . ?
C2 B7 B3 59.26(15) . . ?
C2 B7 H7A 124.4 . . ?
C2 B7 B8 105.48(19) . . ?
C2 B7 B11 58.20(15) . . ?
C2 B7 B12 104.7(2) . . ?
B3 B7 H7A 121.7 . . ?
B3 B7 B8 59.66(16) . . ?
B3 B7 B11 107.6(2) . . ?
B3 B7 B12 107.7(2) . . ?
B8 B7 H7A 121.9 . . ?
B11 B7 H7A 121.8 . . ?
B11 B7 B8 108.3(2) . . ?
B12 B7 H7A 122.4 . . ?
B12 B7 B8 60.41(16) . . ?
B12 B7 B11 59.93(16) . . ?
B6 B10 H10 121.2 . . ?
B6 B10 B5 60.21(16) . . ?
B6 B10 B11 60.37(16) . . ?
B6 B10 B9 108.38(19) . . ?
B6 B10 B12 108.4(2) . . ?
B5 B10 H10 121.8 . . ?
B5 B10 B9 59.95(16) . . ?
B5 B10 B12 107.7(2) . . ?
B11 B10 H10 121.6 . . ?
B11 B10 B5 108.2(2) . . ?
B11 B10 B9 107.9(2) . . ?
B11 B10 B12 59.95(16) . . ?
B9 B10 H10 121.8 . . ?
B12 B10 H10 121.8 . . ?
B12 B10 B9 59.75(16) . . ?
B3 B8 B7 59.89(15) . . ?
B3 B8 H8 122.0 . . ?
B3 B8 B4 60.00(16) . . ?
B3 B8 B9 107.7(2) . . ?
B3 B8 B12 107.23(19) . . ?
B7 B8 H8 121.9 . . ?
B7 B8 B9 107.5(2) . . ?
B7 B8 B12 59.64(15) . . ?
B4 B8 B7 107.9(2) . . ?
B4 B8 H8 121.7 . . ?
B4 B8 B9 59.99(17) . . ?
B4 B8 B12 107.4(2) . . ?
B9 B8 H8 122.0 . . ?
B9 B8 B12 59.54(16) . . ?
B12 B8 H8 122.3 . . ?
C2 B6 B10 104.4(2) . . ?
C2 B6 H6A 124.5 . . ?
C2 B6 B5 104.93(19) . . ?
C2 B6 B11 57.81(15) . . ?
C1 B6 C2 57.67(14) . . ?
C1 B6 B10 103.91(19) . . ?
C1 B6 H6A 125.0 . . ?
C1 B6 B5 58.10(15) . . ?
C1 B6 B11 103.8(2) . . ?
B10 B6 H6A 123.2 . . ?
B10 B6 B5 60.02(15) . . ?
B10 B6 B11 59.94(16) . . ?
B5 B6 H6A 122.1 . . ?
B5 B6 B11 107.7(2) . . ?
B11 B6 H6A 122.7 . . ?
C1 B5 B10 104.33(19) . . ?
C1 B5 B6 58.92(15) . . ?
C1 B5 H5A 125.1 . . ?
C1 B5 B4 58.44(16) . . ?
C1 B5 B9 104.4(2) . . ?
B10 B5 B6 59.77(16) . . ?
B10 B5 H5A 122.4 . . ?
B10 B5 B4 108.2(2) . . ?
B10 B5 B9 60.33(16) . . ?
B6 B5 H5A 121.2 . . ?
B6 B5 B4 108.3(2) . . ?
B6 B5 B9 108.3(2) . . ?
B4 B5 H5A 121.4 . . ?
B9 B5 H5A 122.2 . . ?
B9 B5 B4 60.04(17) . . ?
C2 B11 B7 58.84(15) . . ?
C2 B11 B10 105.48(19) . . ?
C2 B11 B6 59.52(15) . . ?
C2 B11 H11 124.1 . . ?
C2 B11 B12 105.21(19) . . ?
B7 B11 B6 108.47(19) . . ?
B7 B11 H11 121.4 . . ?
B10 B11 B7 108.18(19) . . ?
B10 B11 B6 59.69(16) . . ?
B10 B11 H11 122.2 . . ?
B10 B11 B12 60.17(16) . . ?
B6 B11 H11 121.3 . . ?
B12 B11 B7 59.93(16) . . ?
B12 B11 B6 108.01(19) . . ?
B12 B11 H11 122.3 . . ?
C1 B4 B3 58.77(16) . . ?
C1 B4 B8 104.72(19) . . ?
C1 B4 B5 58.27(15) . . ?
C1 B4 H4 125.1 . . ?
C1 B4 B9 104.21(19) . . ?
B3 B4 B8 59.80(16) . . ?
B3 B4 B5 107.78(19) . . ?
B3 B4 H4 121.6 . . ?
B3 B4 B9 107.8(2) . . ?
B8 B4 B5 108.4(2) . . ?
B8 B4 H4 122.1 . . ?
B8 B4 B9 60.37(17) . . ?
B5 B4 H4 121.5 . . ?
B5 B4 B9 59.95(17) . . ?
B9 B4 H4 122.5 . . ?
B10 B9 B8 108.1(2) . . ?
B10 B9 H9 121.8 . . ?
B8 B9 H9 121.7 . . ?
B5 B9 B10 59.73(16) . . ?
B5 B9 B8 107.8(2) . . ?
B5 B9 B4 60.01(17) . . ?
B5 B9 H9 121.9 . . ?
B4 B9 B10 107.68(19) . . ?
B4 B9 B8 59.64(16) . . ?
B4 B9 H9 122.0 . . ?
B12 B9 B10 59.96(17) . . ?
B12 B9 B8 60.30(16) . . ?
B12 B9 B5 107.7(2) . . ?
B12 B9 B4 107.7(2) . . ?
B12 B9 H9 121.7 . . ?
B7 B12 B10 108.1(2) . . ?
B7 B12 B8 59.96(16) . . ?
B7 B12 B11 60.14(16) . . ?
B7 B12 B9 108.3(2) . . ?
B7 B12 H12 121.6 . . ?
B10 B12 B8 108.3(2) . . ?
B10 B12 H12 121.6 . . ?
B8 B12 H12 121.6 . . ?
B11 B12 B10 59.89(16) . . ?
B11 B12 B8 108.12(19) . . ?
B11 B12 B9 108.3(2) . . ?
B11 B12 H12 121.7 . . ?
B9 B12 B10 60.29(16) . . ?
B9 B12 B8 60.17(17) . . ?
B9 B12 H12 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C4 C3 C2 176.93(19) . . . . ?
N2 C5 C6 N1 -0.8(3) . . . . ?
C2 C1 B3 B7 -36.57(17) . . . . ?
C2 C1 B3 B8 -99.34(19) . . . . ?
C2 C1 B3 B4 -139.4(2) . . . . ?
C2 C1 B6 B10 98.4(2) . . . . ?
C2 C1 B6 B5 138.9(2) . . . . ?
C2 C1 B6 B11 36.44(17) . . . . ?
C2 C1 B5 B10 1.7(3) . . . . ?
C2 C1 B5 B6 -38.72(19) . . . . ?
C2 C1 B5 B4 104.5(2) . . . . ?
C2 C1 B5 B9 64.2(2) . . . . ?
C2 C1 B4 B3 38.15(19) . . . . ?
C2 C1 B4 B8 -1.7(3) . . . . ?
C2 C1 B4 B5 -104.5(2) . . . . ?
C2 C1 B4 B9 -64.3(2) . . . . ?
C2 B3 B7 B8 -135.1(2) . . . . ?
C2 B3 B7 B11 -33.74(17) . . . . ?
C2 B3 B7 B12 -96.9(2) . . . . ?
C2 B3 B8 B7 38.75(18) . . . . ?
C2 B3 B8 B4 -99.5(2) . . . . ?
C2 B3 B8 B9 -61.6(2) . . . . ?
C2 B3 B8 B12 1.1(3) . . . . ?
C2 B3 B4 C1 -34.93(17) . . . . ?
C2 B3 B4 B8 99.2(2) . . . . ?
C2 B3 B4 B5 -2.1(3) . . . . ?
C2 B3 B4 B9 61.2(2) . . . . ?
C2 B7 B8 B3 -39.05(18) . . . . ?
C2 B7 B8 B4 -1.7(3) . . . . ?
C2 B7 B8 B9 61.6(2) . . . . ?
C2 B7 B8 B12 98.4(2) . . . . ?
C2 B7 B11 B10 -97.5(2) . . . . ?
C2 B7 B11 B6 -34.22(17) . . . . ?
C2 B7 B11 B12 -134.8(2) . . . . ?
C2 B7 B12 B10 1.4(2) . . . . ?
C2 B7 B12 B8 -99.7(2) . . . . ?
C2 B7 B12 B11 38.59(17) . . . . ?
C2 B7 B12 B9 -62.4(2) . . . . ?
C2 B6 B5 C1 35.12(17) . . . . ?
C2 B6 B5 B10 -98.2(2) . . . . ?
C2 B6 B5 B4 2.6(3) . . . . ?
C2 B6 B5 B9 -61.0(2) . . . . ?
C2 B6 B11 B7 33.95(17) . . . . ?
C2 B6 B11 B10 134.6(2) . . . . ?
C2 B6 B11 B12 97.4(2) . . . . ?
C2 B11 B12 B7 -39.01(18) . . . . ?
C2 B11 B12 B10 99.4(2) . . . . ?
C2 B11 B12 B8 -1.7(3) . . . . ?
C2 B11 B12 B9 62.0(2) . . . . ?
C4 N2 C7 N1 -174.7(2) . . . . ?
C4 N2 C5 C6 174.9(2) . . . . ?
C3 C2 C1 B3 -103.4(2) . . . . ?
C3 C2 C1 B6 109.8(2) . . . . ?
C3 C2 C1 B5 149.0(2) . . . . ?
C3 C2 C1 B4 -142.0(2) . . . . ?
C3 C2 B3 C1 109.5(2) . . . . ?
C3 C2 B3 B7 -112.9(2) . . . . ?
C3 C2 B3 B8 -152.6(2) . . . . ?
C3 C2 B3 B4 144.7(2) . . . . ?
C3 C2 B7 B3 103.0(2) . . . . ?
C3 C2 B7 B8 142.2(2) . . . . ?
C3 C2 B7 B11 -115.5(2) . . . . ?
C3 C2 B7 B12 -155.0(2) . . . . ?
C3 C2 B6 C1 -107.3(2) . . . . ?
C3 C2 B6 B10 155.2(2) . . . . ?
C3 C2 B6 B5 -142.6(2) . . . . ?
C3 C2 B6 B11 115.7(2) . . . . ?
C3 C2 B11 B7 109.8(3) . . . . ?
C3 C2 B11 B10 -148.0(2) . . . . ?
C3 C2 B11 B6 -108.4(3) . . . . ?
C3 C2 B11 B12 149.4(2) . . . . ?
C7 N1 C6 C5 0.3(3) . . . . ?
C7 N2 C4 C3 101.3(3) . . . . ?
C7 N2 C5 C6 1.1(3) . . . . ?
C5 N2 C4 C3 -71.4(3) . . . . ?
C5 N2 C7 N1 -0.9(3) . . . . ?
C8 N1 C7 N2 -178.7(2) . . . . ?
C8 N1 C6 C5 179.4(2) . . . . ?
C6 N1 C7 N2 0.4(3) . . . . ?
C1 C2 C3 C4 -115.2(2) . . . . ?
C1 C2 B3 B7 137.6(2) . . . . ?
C1 C2 B3 B8 97.9(2) . . . . ?
C1 C2 B3 B4 35.17(18) . . . . ?
C1 C2 B7 B3 -38.58(19) . . . . ?
C1 C2 B7 B8 0.7(2) . . . . ?
C1 C2 B7 B11 102.9(2) . . . . ?
C1 C2 B7 B12 63.5(2) . . . . ?
C1 C2 B6 B10 -97.57(19) . . . . ?
C1 C2 B6 B5 -35.32(17) . . . . ?
C1 C2 B6 B11 -137.03(19) . . . . ?
C1 C2 B11 B7 -102.6(2) . . . . ?
C1 C2 B11 B10 -0.4(3) . . . . ?
C1 C2 B11 B6 39.15(18) . . . . ?
C1 C2 B11 B12 -63.1(2) . . . . ?
C1 B3 B7 C2 36.26(17) . . . . ?
C1 B3 B7 B8 -98.8(2) . . . . ?
C1 B3 B7 B11 2.5(2) . . . . ?
C1 B3 B7 B12 -60.7(2) . . . . ?
C1 B3 B8 B7 99.0(2) . . . . ?
C1 B3 B8 B4 -39.24(18) . . . . ?
C1 B3 B8 B9 -1.4(2) . . . . ?
C1 B3 B8 B12 61.3(2) . . . . ?
C1 B3 B4 B8 134.2(2) . . . . ?
C1 B3 B4 B5 32.83(18) . . . . ?
C1 B3 B4 B9 96.1(2) . . . . ?
C1 B6 B5 B10 -133.3(2) . . . . ?
C1 B6 B5 B4 -32.50(18) . . . . ?
C1 B6 B5 B9 -96.1(2) . . . . ?
C1 B6 B11 C2 -36.37(17) . . . . ?
C1 B6 B11 B7 -2.4(2) . . . . ?
C1 B6 B11 B10 98.28(19) . . . . ?
C1 B6 B11 B12 61.0(2) . . . . ?
C1 B5 B4 B3 -33.03(18) . . . . ?
C1 B5 B4 B8 -96.3(2) . . . . ?
C1 B5 B4 B9 -133.7(2) . . . . ?
C1 B5 B9 B10 -98.5(2) . . . . ?
C1 B5 B9 B8 2.5(2) . . . . ?
C1 B5 B9 B4 39.48(18) . . . . ?
C1 B5 B9 B12 -61.2(2) . . . . ?
C1 B4 B9 B10 -2.0(3) . . . . ?
C1 B4 B9 B8 99.1(2) . . . . ?
C1 B4 B9 B5 -39.35(18) . . . . ?
C1 B4 B9 B12 61.3(3) . . . . ?
B3 C2 C3 C4 176.8(2) . . . . ?
B3 C2 C1 B6 -146.84(19) . . . . ?
B3 C2 C1 B5 -107.6(2) . . . . ?
B3 C2 C1 B4 -38.63(19) . . . . ?
B3 C2 B7 B8 39.24(18) . . . . ?
B3 C2 B7 B11 141.5(2) . . . . ?
B3 C2 B7 B12 102.0(2) . . . . ?
B3 C2 B6 C1 31.16(18) . . . . ?
B3 C2 B6 B10 -66.4(2) . . . . ?
B3 C2 B6 B5 -4.2(3) . . . . ?
B3 C2 B6 B11 -105.9(2) . . . . ?
B3 C2 B11 B7 -37.01(19) . . . . ?
B3 C2 B11 B10 65.2(2) . . . . ?
B3 C2 B11 B6 104.7(2) . . . . ?
B3 C2 B11 B12 2.5(3) . . . . ?
B3 C1 B6 C2 -32.09(18) . . . . ?
B3 C1 B6 B10 66.3(2) . . . . ?
B3 C1 B6 B5 106.8(2) . . . . ?
B3 C1 B6 B11 4.3(3) . . . . ?
B3 C1 B5 B10 -66.2(2) . . . . ?
B3 C1 B5 B6 -106.6(2) . . . . ?
B3 C1 B5 B4 36.6(2) . . . . ?
B3 C1 B5 B9 -3.7(3) . . . . ?
B3 C1 B4 B8 -39.88(18) . . . . ?
B3 C1 B4 B5 -142.6(2) . . . . ?
B3 C1 B4 B9 -102.4(2) . . . . ?
B3 B7 B8 B4 37.35(19) . . . . ?
B3 B7 B8 B9 100.7(2) . . . . ?
B3 B7 B8 B12 137.4(2) . . . . ?
B3 B7 B11 C2 34.17(17) . . . . ?
B3 B7 B11 B10 -63.3(2) . . . . ?
B3 B7 B11 B6 0.0(2) . . . . ?
B3 B7 B11 B12 -100.6(2) . . . . ?
B3 B7 B12 B10 63.3(2) . . . . ?
B3 B7 B12 B8 -37.77(19) . . . . ?
B3 B7 B12 B11 100.5(2) . . . . ?
B3 B7 B12 B9 -0.5(3) . . . . ?
B3 B8 B4 C1 39.37(18) . . . . ?
B3 B8 B4 B5 100.3(2) . . . . ?
B3 B8 B4 B9 137.6(2) . . . . ?
B3 B8 B9 B10 62.5(2) . . . . ?
B3 B8 B9 B5 -0.7(3) . . . . ?
B3 B8 B9 B4 -37.82(18) . . . . ?
B3 B8 B9 B12 100.0(2) . . . . ?
B3 B8 B12 B7 37.77(19) . . . . ?
B3 B8 B12 B10 -63.0(2) . . . . ?
B3 B8 B12 B11 0.4(3) . . . . ?
B3 B8 B12 B9 -100.7(2) . . . . ?
B3 B4 B9 B10 -63.3(3) . . . . ?
B3 B4 B9 B8 37.77(19) . . . . ?
B3 B4 B9 B5 -100.6(2) . . . . ?
B3 B4 B9 B12 0.0(3) . . . . ?
B7 C2 C3 C4 106.2(3) . . . . ?
B7 C2 C1 B3 39.32(19) . . . . ?
B7 C2 C1 B6 -107.5(2) . . . . ?
B7 C2 C1 B5 -68.3(2) . . . . ?
B7 C2 C1 B4 0.7(3) . . . . ?
B7 C2 B3 C1 -137.6(2) . . . . ?
B7 C2 B3 B8 -39.64(19) . . . . ?
B7 C2 B3 B4 -102.4(2) . . . . ?
B7 C2 B6 C1 99.8(2) . . . . ?
B7 C2 B6 B10 2.2(2) . . . . ?
B7 C2 B6 B5 64.5(2) . . . . ?
B7 C2 B6 B11 -37.24(18) . . . . ?
B7 C2 B11 B10 102.2(2) . . . . ?
B7 C2 B11 B6 141.76(19) . . . . ?
B7 C2 B11 B12 39.53(18) . . . . ?
B7 B3 B8 B4 -138.2(2) . . . . ?
B7 B3 B8 B9 -100.4(2) . . . . ?
B7 B3 B8 B12 -37.66(19) . . . . ?
B7 B3 B4 C1 -96.5(2) . . . . ?
B7 B3 B4 B8 37.70(19) . . . . ?
B7 B3 B4 B5 -63.6(3) . . . . ?
B7 B3 B4 B9 -0.3(3) . . . . ?
B7 B8 B4 C1 2.1(3) . . . . ?
B7 B8 B4 B3 -37.30(19) . . . . ?
B7 B8 B4 B5 63.0(2) . . . . ?
B7 B8 B4 B9 100.3(2) . . . . ?
B7 B8 B9 B10 -0.7(3) . . . . ?
B7 B8 B9 B5 -63.8(2) . . . . ?
B7 B8 B9 B4 -101.0(2) . . . . ?
B7 B8 B9 B12 36.83(19) . . . . ?
B7 B8 B12 B10 -100.8(2) . . . . ?
B7 B8 B12 B11 -37.41(19) . . . . ?
B7 B8 B12 B9 -138.5(2) . . . . ?
B7 B11 B12 B10 138.4(2) . . . . ?
B7 B11 B12 B8 37.32(19) . . . . ?
B7 B11 B12 B9 101.0(2) . . . . ?
B10 B6 B5 C1 133.3(2) . . . . ?
B10 B6 B5 B4 100.8(2) . . . . ?
B10 B6 B5 B9 37.19(19) . . . . ?
B10 B6 B11 C2 -134.6(2) . . . . ?
B10 B6 B11 B7 -100.7(2) . . . . ?
B10 B6 B11 B12 -37.24(18) . . . . ?
B10 B5 B4 C1 96.0(2) . . . . ?
B10 B5 B4 B3 62.9(2) . . . . ?
B10 B5 B4 B8 -0.3(3) . . . . ?
B10 B5 B4 B9 -37.75(19) . . . . ?
B10 B5 B9 B8 101.0(2) . . . . ?
B10 B5 B9 B4 138.0(2) . . . . ?
B10 B5 B9 B12 37.3(2) . . . . ?
B10 B11 B12 B7 -138.4(2) . . . . ?
B10 B11 B12 B8 -101.1(2) . . . . ?
B10 B11 B12 B9 -37.37(19) . . . . ?
B10 B9 B12 B7 100.9(2) . . . . ?
B10 B9 B12 B8 138.0(2) . . . . ?
B10 B9 B12 B11 37.19(19) . . . . ?
B8 B3 B7 C2 135.1(2) . . . . ?
B8 B3 B7 B11 101.3(2) . . . . ?
B8 B3 B7 B12 38.11(19) . . . . ?
B8 B3 B4 C1 -134.2(2) . . . . ?
B8 B3 B4 B5 -101.3(2) . . . . ?
B8 B3 B4 B9 -38.03(19) . . . . ?
B8 B7 B11 C2 97.2(2) . . . . ?
B8 B7 B11 B10 -0.2(3) . . . . ?
B8 B7 B11 B6 63.0(2) . . . . ?
B8 B7 B11 B12 -37.57(19) . . . . ?
B8 B7 B12 B10 101.1(2) . . . . ?
B8 B7 B12 B11 138.3(2) . . . . ?
B8 B7 B12 B9 37.2(2) . . . . ?
B8 B4 B9 B10 -101.1(2) . . . . ?
B8 B4 B9 B5 -138.4(2) . . . . ?
B8 B4 B9 B12 -37.8(2) . . . . ?
B8 B9 B12 B7 -37.15(19) . . . . ?
B8 B9 B12 B10 -138.0(2) . . . . ?
B8 B9 B12 B11 -100.9(2) . . . . ?
B6 C2 C3 C4 -45.2(3) . . . . ?
B6 C2 C1 B3 146.84(19) . . . . ?
B6 C2 C1 B5 39.23(19) . . . . ?
B6 C2 C1 B4 108.2(2) . . . . ?
B6 C2 B3 C1 -31.19(18) . . . . ?
B6 C2 B3 B7 106.4(2) . . . . ?
B6 C2 B3 B8 66.7(2) . . . . ?
B6 C2 B3 B4 4.0(3) . . . . ?
B6 C2 B7 B3 -104.3(2) . . . . ?
B6 C2 B7 B8 -65.1(2) . . . . ?
B6 C2 B7 B11 37.13(18) . . . . ?
B6 C2 B7 B12 -2.3(2) . . . . ?
B6 C2 B11 B7 -141.76(19) . . . . ?
B6 C2 B11 B10 -39.59(18) . . . . ?
B6 C2 B11 B12 -102.2(2) . . . . ?
B6 C1 B3 C2 32.15(18) . . . . ?
B6 C1 B3 B7 -4.4(3) . . . . ?
B6 C1 B3 B8 -67.2(2) . . . . ?
B6 C1 B3 B4 -107.3(2) . . . . ?
B6 C1 B5 B10 40.46(19) . . . . ?
B6 C1 B5 B4 143.2(2) . . . . ?
B6 C1 B5 B9 103.0(2) . . . . ?
B6 C1 B4 B3 106.4(2) . . . . ?
B6 C1 B4 B8 66.5(3) . . . . ?
B6 C1 B4 B5 -36.3(2) . . . . ?
B6 C1 B4 B9 3.9(3) . . . . ?
B6 B10 B5 C1 -40.04(18) . . . . ?
B6 B10 B5 B4 -101.0(2) . . . . ?
B6 B10 B5 B9 -138.7(2) . . . . ?
B6 B10 B11 C2 39.51(18) . . . . ?
B6 B10 B11 B7 101.2(2) . . . . ?
B6 B10 B11 B12 138.4(2) . . . . ?
B6 B10 B9 B8 -63.3(3) . . . . ?
B6 B10 B9 B5 37.2(2) . . . . ?
B6 B10 B9 B4 -0.3(3) . . . . ?
B6 B10 B9 B12 -101.0(2) . . . . ?
B6 B10 B12 B7 -0.1(3) . . . . ?
B6 B10 B12 B8 63.4(2) . . . . ?
B6 B10 B12 B11 -37.43(18) . . . . ?
B6 B10 B12 B9 101.0(2) . . . . ?
B6 B5 B4 C1 32.69(18) . . . . ?
B6 B5 B4 B3 -0.3(3) . . . . ?
B6 B5 B4 B8 -63.6(2) . . . . ?
B6 B5 B4 B9 -101.0(2) . . . . ?
B6 B5 B9 B10 -36.95(19) . . . . ?
B6 B5 B9 B8 64.0(2) . . . . ?
B6 B5 B9 B4 101.0(2) . . . . ?
B6 B5 B9 B12 0.4(3) . . . . ?
B6 B11 B12 B7 -101.3(2) . . . . ?
B6 B11 B12 B10 37.03(18) . . . . ?
B6 B11 B12 B8 -64.0(2) . . . . ?
B6 B11 B12 B9 -0.3(3) . . . . ?
B5 C1 B3 C2 102.6(2) . . . . ?
B5 C1 B3 B7 66.0(2) . . . . ?
B5 C1 B3 B8 3.3(3) . . . . ?
B5 C1 B3 B4 -36.8(2) . . . . ?
B5 C1 B6 C2 -138.9(2) . . . . ?
B5 C1 B6 B10 -40.50(19) . . . . ?
B5 C1 B6 B11 -102.4(2) . . . . ?
B5 C1 B4 B3 142.6(2) . . . . ?
B5 C1 B4 B8 102.7(2) . . . . ?
B5 C1 B4 B9 40.18(19) . . . . ?
B5 B10 B6 C2 99.2(2) . . . . ?
B5 B10 B6 C1 39.53(19) . . . . ?
B5 B10 B6 B11 137.6(2) . . . . ?
B5 B10 B11 C2 1.5(3) . . . . ?
B5 B10 B11 B7 63.2(2) . . . . ?
B5 B10 B11 B6 -38.01(19) . . . . ?
B5 B10 B11 B12 100.4(2) . . . . ?
B5 B10 B9 B8 -100.5(2) . . . . ?
B5 B10 B9 B4 -37.5(2) . . . . ?
B5 B10 B9 B12 -138.2(2) . . . . ?
B5 B10 B12 B7 -63.8(2) . . . . ?
B5 B10 B12 B8 -0.3(3) . . . . ?
B5 B10 B12 B11 -101.1(2) . . . . ?
B5 B10 B12 B9 37.31(18) . . . . ?
B5 B6 B11 C2 -96.8(2) . . . . ?
B5 B6 B11 B7 -62.9(2) . . . . ?
B5 B6 B11 B10 37.80(19) . . . . ?
B5 B6 B11 B12 0.6(3) . . . . ?
B5 B4 B9 B10 37.36(19) . . . . ?
B5 B4 B9 B8 138.4(2) . . . . ?
B5 B4 B9 B12 100.6(2) . . . . ?
B5 B9 B12 B7 63.7(3) . . . . ?
B5 B9 B12 B10 -37.22(19) . . . . ?
B5 B9 B12 B8 100.8(2) . . . . ?
B5 B9 B12 B11 0.0(3) . . . . ?
B11 C2 C3 C4 30.0(3) . . . . ?
B11 C2 C1 B3 106.8(2) . . . . ?
B11 C2 C1 B6 -40.09(19) . . . . ?
B11 C2 C1 B5 -0.9(3) . . . . ?
B11 C2 C1 B4 68.1(2) . . . . ?
B11 C2 B3 C1 -100.2(2) . . . . ?
B11 C2 B3 B7 37.3(2) . . . . ?
B11 C2 B3 B8 -2.3(3) . . . . ?
B11 C2 B3 B4 -65.1(2) . . . . ?
B11 C2 B7 B3 -141.5(2) . . . . ?
B11 C2 B7 B8 -102.2(2) . . . . ?
B11 C2 B7 B12 -39.42(18) . . . . ?
B11 C2 B6 C1 137.03(19) . . . . ?
B11 C2 B6 B10 39.46(18) . . . . ?
B11 C2 B6 B5 101.7(2) . . . . ?
B11 B7 B8 B3 -100.1(2) . . . . ?
B11 B7 B8 B4 -62.7(2) . . . . ?
B11 B7 B8 B9 0.6(3) . . . . ?
B11 B7 B8 B12 37.36(19) . . . . ?
B11 B7 B12 B10 -37.20(18) . . . . ?
B11 B7 B12 B8 -138.3(2) . . . . ?
B11 B7 B12 B9 -101.0(2) . . . . ?
B11 B10 B6 C2 -38.43(17) . . . . ?
B11 B10 B6 C1 -98.1(2) . . . . ?
B11 B10 B6 B5 -137.6(2) . . . . ?
B11 B10 B5 C1 -2.0(3) . . . . ?
B11 B10 B5 B6 38.08(19) . . . . ?
B11 B10 B5 B4 -63.0(2) . . . . ?
B11 B10 B5 B9 -100.6(2) . . . . ?
B11 B10 B9 B8 0.5(3) . . . . ?
B11 B10 B9 B5 101.0(2) . . . . ?
B11 B10 B9 B4 63.6(3) . . . . ?
B11 B10 B9 B12 -37.12(19) . . . . ?
B11 B10 B12 B7 37.31(18) . . . . ?
B11 B10 B12 B8 100.8(2) . . . . ?
B11 B10 B12 B9 138.4(2) . . . . ?
B11 B6 B5 C1 95.5(2) . . . . ?
B11 B6 B5 B10 -37.77(19) . . . . ?
B11 B6 B5 B4 63.0(2) . . . . ?
B11 B6 B5 B9 -0.6(3) . . . . ?
B4 C1 B3 C2 139.4(2) . . . . ?
B4 C1 B3 B7 102.9(2) . . . . ?
B4 C1 B3 B8 40.08(18) . . . . ?
B4 C1 B6 C2 -102.5(2) . . . . ?
B4 C1 B6 B10 -4.1(3) . . . . ?
B4 C1 B6 B5 36.4(2) . . . . ?
B4 C1 B6 B11 -66.0(2) . . . . ?
B4 C1 B5 B10 -102.8(2) . . . . ?
B4 C1 B5 B6 -143.2(2) . . . . ?
B4 C1 B5 B9 -40.27(18) . . . . ?
B4 B3 B7 C2 97.5(2) . . . . ?
B4 B3 B7 B8 -37.6(2) . . . . ?
B4 B3 B7 B11 63.7(2) . . . . ?
B4 B3 B7 B12 0.5(3) . . . . ?
B4 B3 B8 B7 138.2(2) . . . . ?
B4 B3 B8 B9 37.82(19) . . . . ?
B4 B3 B8 B12 100.5(2) . . . . ?
B4 B8 B9 B10 100.3(2) . . . . ?
B4 B8 B9 B5 37.15(19) . . . . ?
B4 B8 B9 B12 137.8(2) . . . . ?
B4 B8 B12 B7 100.9(2) . . . . ?
B4 B8 B12 B10 0.1(3) . . . . ?
B4 B8 B12 B11 63.5(2) . . . . ?
B4 B8 B12 B9 -37.56(19) . . . . ?
B4 B5 B9 B10 -138.0(2) . . . . ?
B4 B5 B9 B8 -36.99(19) . . . . ?
B4 B5 B9 B12 -100.7(2) . . . . ?
B4 B9 B12 B7 0.3(3) . . . . ?
B4 B9 B12 B10 -100.6(2) . . . . ?
B4 B9 B12 B8 37.48(19) . . . . ?
B4 B9 B12 B11 -63.4(3) . . . . ?
B9 B10 B6 C2 62.1(2) . . . . ?
B9 B10 B6 C1 2.5(3) . . . . ?
B9 B10 B6 B5 -37.0(2) . . . . ?
B9 B10 B6 B11 100.6(2) . . . . ?
B9 B10 B5 C1 98.6(2) . . . . ?
B9 B10 B5 B6 138.7(2) . . . . ?
B9 B10 B5 B4 37.63(19) . . . . ?
B9 B10 B11 C2 -61.9(2) . . . . ?
B9 B10 B11 B7 -0.2(3) . . . . ?
B9 B10 B11 B6 -101.4(2) . . . . ?
B9 B10 B11 B12 37.04(19) . . . . ?
B9 B10 B12 B7 -101.1(2) . . . . ?
B9 B10 B12 B8 -37.65(18) . . . . ?
B9 B10 B12 B11 -138.4(2) . . . . ?
B9 B8 B4 C1 -98.2(2) . . . . ?
B9 B8 B4 B3 -137.6(2) . . . . ?
B9 B8 B4 B5 -37.26(18) . . . . ?
B9 B8 B12 B7 138.5(2) . . . . ?
B9 B8 B12 B10 37.70(18) . . . . ?
B9 B8 B12 B11 101.1(2) . . . . ?
B9 B5 B4 C1 133.7(2) . . . . ?
B9 B5 B4 B3 100.7(2) . . . . ?
B9 B5 B4 B8 37.44(19) . . . . ?
B12 B7 B8 B3 -137.4(2) . . . . ?
B12 B7 B8 B4 -100.1(2) . . . . ?
B12 B7 B8 B9 -36.78(19) . . . . ?
B12 B7 B11 C2 134.8(2) . . . . ?
B12 B7 B11 B10 37.33(19) . . . . ?
B12 B7 B11 B6 100.6(2) . . . . ?
B12 B10 B6 C2 -1.2(2) . . . . ?
B12 B10 B6 C1 -60.8(2) . . . . ?
B12 B10 B6 B5 -100.4(2) . . . . ?
B12 B10 B6 B11 37.24(18) . . . . ?
B12 B10 B5 C1 61.4(2) . . . . ?
B12 B10 B5 B6 101.4(2) . . . . ?
B12 B10 B5 B4 0.4(3) . . . . ?
B12 B10 B5 B9 -37.23(19) . . . . ?
B12 B10 B11 C2 -98.9(2) . . . . ?
B12 B10 B11 B7 -37.22(18) . . . . ?
B12 B10 B11 B6 -138.4(2) . . . . ?
B12 B10 B9 B8 37.67(18) . . . . ?
B12 B10 B9 B5 138.2(2) . . . . ?
B12 B10 B9 B4 100.7(2) . . . . ?
B12 B8 B4 C1 -60.8(2) . . . . ?
B12 B8 B4 B3 -100.2(2) . . . . ?
B12 B8 B4 B5 0.1(3) . . . . ?
B12 B8 B4 B9 37.36(18) . . . . ?
B12 B8 B9 B10 -37.52(18) . . . . ?
B12 B8 B9 B5 -100.7(2) . . . . ?
B12 B8 B9 B4 -137.8(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10 -10 -9 0.1852 10.0048 -10.0018 -8.9838 0.5170 -0.4244 0.7251
-9 -7 -11 0.2645 -8.9893 -6.9878 -11.0047 0.1658 0.6374 0.8004
10 6 10 0.2501 9.9899 5.9876 10.0064 -0.1152 -0.6792 -0.7209
-11 10 8 0.1891 -11.0036 10.0026 7.9834 -0.5371 0.4872 -0.6576
-1 -18 -2 0.0633 -1.0022 -17.9848 -2.0077 0.9157 0.2242 0.2731
1 18 2 0.1182 1.0022 17.9848 2.0077 -0.9157 -0.2242 -0.2731
3 18 -1 0.1284 3.0049 17.9827 -0.9871 -0.9307 -0.3189 -0.0595
10 0 -12 0.1942 10.0101 -0.0103 -11.9765 -0.0420 -0.4923 0.8589
-8 6 12 0.2569 -8.0090 6.0037 11.9818 -0.2556 0.3273 -0.8998
-11 6 -9 0.2937 -10.9878 6.0037 -9.0031 -0.5139 0.6262 0.5584
6 5 -13 0.2065 6.0130 4.9891 -12.9784 -0.3520 -0.3028 0.8822
13 2 -10 0.2256 13.0082 1.9857 -9.9736 -0.0980 -0.6916 0.7109
12 -6 8 0.2587 11.9886 -6.0047 8.0053 0.5120 -0.6766 -0.4865
-12 -2 11 0.2134 -12.0093 -1.9865 10.9740 0.1181 0.6289 -0.7785
-2 -17 5 0.1002 -2.0087 -16.9839 4.9852 0.9311 0.2291 -0.2249
5 18 1 0.1366 5.0025 17.9812 1.0137 -0.8906 -0.4444 -0.1946
1 15 -8 0.1970 1.0114 14.9860 -7.9847 -0.8680 -0.1368 0.4470
4 18 -2 0.1313 4.0057 17.9817 -1.9849 -0.9326 -0.3694 0.0125
-1 -19 1 0.0297 -1.0054 -18.9836 0.9892 1.0013 0.2144 0.0714
0 18 -3 0.1314 0.0073 17.9851 -2.9891 -0.9798 -0.1368 0.0735

_olex2_submission_special_instructions 'No special instructions were received'
