# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_cu_200617b_a
_database_code_depnum_ccdc_archive 'CCDC 2042333'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C3 H11 B10 S2), 2(C24 H20 P)'
_chemical_formula_sum            'C54 H62 B20 P2 S4'
_chemical_formula_weight         1117.41
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5156(5)
_cell_length_b                   8.7984(4)
_cell_length_c                   28.8360(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.346(2)
_cell_angle_gamma                90
_cell_volume                     3123.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8390
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      71.62
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_correction_T_min  0.6333
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.7326.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.533
_diffrn_reflns_theta_min         3.116
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4476
_reflns_number_total             6182
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.324
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.059
_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)+(0.0735P)²+0.6219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00Y(H00Y), C008(H008)
2.b Boron cage BH refined with riding coordinates:
 C00D(H00D), B00T(H00T), B00V(H00V), B00W(H00W), B00X(H00X), B00Z(H00Z),
 B010(H010), B011(H011), B012(H012), B013(H013), B014(H014)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S002 S 0.39517(5) 0.67652(9) 0.42370(3) 0.0652(2) Uani 1 1 d . . . . .
S003 S 0.20392(7) 0.80577(10) 0.45740(3) 0.0770(2) Uani 1 1 d . . . . .
C00D C 0.2383(2) 0.5729(3) 0.33312(9) 0.0605(6) Uani 1 1 d . . . . .
H00D H 0.3216 0.5285 0.3421 0.073 Uiso 1 1 calc R . . . .
C006 C 0.19040(18) 0.6838(3) 0.37052(8) 0.0469(5) Uani 1 1 d . . . . .
C007 C 0.26389(19) 0.7220(3) 0.41749(8) 0.0499(5) Uani 1 1 d . . . . .
B00T B 0.1445(2) 0.4999(3) 0.36328(12) 0.0624(8) Uani 1 1 d . . . . .
H00T H 0.1606 0.4123 0.3909 0.075 Uiso 1 1 calc R . . . .
B00V B 0.2247(3) 0.7610(4) 0.31980(10) 0.0616(7) Uani 1 1 d . . . . .
H00V H 0.2923 0.8407 0.3194 0.074 Uiso 1 1 calc R . . . .
B00W B 0.1039(3) 0.8131(4) 0.33977(11) 0.0632(8) Uani 1 1 d . . . . .
H00W H 0.0922 0.9290 0.3523 0.076 Uiso 1 1 calc R . . . .
B00X B 0.0547(2) 0.6531(4) 0.36569(13) 0.0662(8) Uani 1 1 d . . . . .
H00X H 0.0102 0.6653 0.3951 0.079 Uiso 1 1 calc R . . . .
B00Z B 0.1905(3) 0.6186(4) 0.27627(12) 0.0784(10) Uani 1 1 d . . . . .
H00Z H 0.2358 0.6062 0.2471 0.094 Uiso 1 1 calc R . . . .
B010 B 0.1013(3) 0.7719(4) 0.27957(12) 0.0778(10) Uani 1 1 d . . . . .
H010 H 0.0872 0.8609 0.2524 0.093 Uiso 1 1 calc R . . . .
B011 B 0.1421(3) 0.4584(4) 0.30275(13) 0.0766(10) Uani 1 1 d . . . . .
H011 H 0.1562 0.3425 0.2908 0.092 Uiso 1 1 calc R . . . .
B012 B -0.0039(3) 0.7044(5) 0.30818(15) 0.0820(11) Uani 1 1 d . . . . .
H012 H -0.0872 0.7492 0.2995 0.098 Uiso 1 1 calc R . . . .
B013 B 0.0222(3) 0.5112(4) 0.32280(15) 0.0810(10) Uani 1 1 d . . . . .
H013 H -0.0436 0.4291 0.3239 0.097 Uiso 1 1 calc R . . . .
B014 B 0.0495(3) 0.5846(4) 0.26883(14) 0.0871(12) Uani 1 1 d . . . . .
H014 H 0.0012 0.5515 0.2346 0.105 Uiso 1 1 calc R . . . .
P001 P 0.67857(5) 0.41985(7) 0.39301(2) 0.04731(17) Uani 1 1 d . . . . .
C00A C 0.65561(19) 0.5103(3) 0.33628(8) 0.0531(6) Uani 1 1 d . . . . .
C00B C 0.5791(2) 0.1841(3) 0.43181(9) 0.0585(6) Uani 1 1 d . . . . .
H00B H 0.6402 0.1838 0.4555 0.070 Uiso 1 1 calc R . . . .
C00C C 0.4769(2) 0.2903(3) 0.36060(9) 0.0583(6) Uani 1 1 d . . . . .
H00C H 0.4697 0.3606 0.3361 0.070 Uiso 1 1 calc R . . . .
C00E C 0.7105(2) 0.4641(4) 0.30090(9) 0.0660(7) Uani 1 1 d . . . . .
H00E H 0.7631 0.3885 0.3068 0.079 Uiso 1 1 calc R . . . .
C00F C 0.6638(2) 0.6602(3) 0.51156(10) 0.0634(7) Uani 1 1 d . . . . .
H00F H 0.6369 0.6470 0.5393 0.076 Uiso 1 1 calc R . . . .
C00G C 0.7443(2) 0.7004(3) 0.42957(11) 0.0711(8) Uani 1 1 d . . . . .
H00G H 0.7714 0.7144 0.4019 0.085 Uiso 1 1 calc R . . . .
C00H C 0.4068(3) 0.0802(3) 0.39766(10) 0.0705(7) Uani 1 1 d . . . . .
H00H H 0.3523 0.0090 0.3984 0.085 Uiso 1 1 calc R . . . .
C00I C 0.3957(2) 0.1852(3) 0.36214(10) 0.0693(7) Uani 1 1 d . . . . .
H00I H 0.3335 0.1857 0.3390 0.083 Uiso 1 1 calc R . . . .
C00J C 0.8028(3) 0.1712(4) 0.37942(12) 0.0744(8) Uani 1 1 d . . . . .
H00J H 0.7418 0.1386 0.3585 0.089 Uiso 1 1 calc R . . . .
C00K C 0.7162(2) 0.7915(3) 0.50433(11) 0.0707(7) Uani 1 1 d . . . . .
H00K H 0.7242 0.8677 0.5271 0.085 Uiso 1 1 calc R . . . .
C00L C 0.4982(2) 0.0795(3) 0.43226(10) 0.0685(7) Uani 1 1 d . . . . .
H00L H 0.5052 0.0072 0.4562 0.082 Uiso 1 1 calc R . . . .
C00M C 0.5781(2) 0.6232(3) 0.32732(10) 0.0708(8) Uani 1 1 d . . . . .
H00M H 0.5419 0.6554 0.3510 0.085 Uiso 1 1 calc R . . . .
C00N C 0.8911(2) 0.3567(4) 0.43380(11) 0.0803(9) Uani 1 1 d . . . . .
H00N H 0.8900 0.4490 0.4494 0.096 Uiso 1 1 calc R . . . .
C00O C 0.6865(3) 0.5311(4) 0.25710(10) 0.0823(9) Uani 1 1 d . . . . .
H00O H 0.7231 0.5003 0.2334 0.099 Uiso 1 1 calc R . . . .
C00P C 0.7574(3) 0.8122(4) 0.46356(12) 0.0799(9) Uani 1 1 d . . . . .
H00P H 0.7940 0.9015 0.4590 0.096 Uiso 1 1 calc R . . . .
C00Q C 0.6097(3) 0.6417(4) 0.24826(12) 0.0880(10) Uani 1 1 d . . . . .
H00Q H 0.5944 0.6864 0.2186 0.106 Uiso 1 1 calc R . . . .
C00R C 0.8958(3) 0.0822(4) 0.38752(14) 0.0935(11) Uani 1 1 d . . . . .
H00R H 0.8979 -0.0094 0.3716 0.112 Uiso 1 1 calc R . . . .
C00S C 0.5544(3) 0.6881(4) 0.28314(12) 0.0871(10) Uani 1 1 d . . . . .
H00S H 0.5013 0.7629 0.2769 0.104 Uiso 1 1 calc R . . . .
C00U C 0.9849(3) 0.1303(6) 0.41918(15) 0.1096(15) Uani 1 1 d . . . . .
H00U H 1.0467 0.0696 0.4253 0.131 Uiso 1 1 calc R . . . .
C00Y C 0.9834(3) 0.2671(6) 0.44181(14) 0.1070(14) Uani 1 1 d . . . . .
H00Y H 1.0447 0.2998 0.4626 0.128 Uiso 1 1 calc R . . . .
C004 C 0.56930(18) 0.2914(3) 0.39557(8) 0.0463(5) Uani 1 1 d . . . . .
C005 C 0.69035(18) 0.5667(3) 0.43669(8) 0.0498(5) Uani 1 1 d . . . . .
C008 C 0.6504(2) 0.5465(3) 0.47805(8) 0.0540(6) Uani 1 1 d . . . . .
H008 H 0.6148 0.4570 0.4832 0.065 Uiso 1 1 calc R . . . .
C009 C 0.8009(2) 0.3085(3) 0.40257(9) 0.0573(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S002 C007 1.669(2) . ?
S003 C007 1.656(3) . ?
C00D H00D 1.1000 . ?
C00D C006 1.645(3) . ?
C00D B00T 1.707(4) . ?
C00D B00V 1.700(4) . ?
C00D B00Z 1.690(4) . ?
C00D B011 1.689(4) . ?
C006 C007 1.532(3) . ?
C006 B00T 1.717(4) . ?
C006 B00V 1.735(4) . ?
C006 B00W 1.705(4) . ?
C006 B00X 1.701(4) . ?
B00T H00T 1.1000 . ?
B00T B00X 1.765(5) . ?
B00T B011 1.778(5) . ?
B00T B013 1.753(5) . ?
B00V H00V 1.1000 . ?
B00V B00W 1.773(5) . ?
B00V B00Z 1.771(4) . ?
B00V B010 1.760(5) . ?
B00W H00W 1.1000 . ?
B00W B00X 1.757(5) . ?
B00W B010 1.768(5) . ?
B00W B012 1.768(5) . ?
B00X H00X 1.1000 . ?
B00X B012 1.748(5) . ?
B00X B013 1.753(5) . ?
B00Z H00Z 1.1000 . ?
B00Z B010 1.764(5) . ?
B00Z B011 1.761(6) . ?
B00Z B014 1.765(6) . ?
B010 H010 1.1000 . ?
B010 B012 1.777(6) . ?
B010 B014 1.777(5) . ?
B011 H011 1.1000 . ?
B011 B013 1.764(6) . ?
B011 B014 1.768(5) . ?
B012 H012 1.1000 . ?
B012 B013 1.768(6) . ?
B012 B014 1.765(6) . ?
B013 H013 1.1000 . ?
B013 B014 1.774(6) . ?
B014 H014 1.1000 . ?
P001 C00A 1.795(2) . ?
P001 C004 1.786(2) . ?
P001 C005 1.792(2) . ?
P001 C009 1.797(2) . ?
C00A C00E 1.389(4) . ?
C00A C00M 1.380(4) . ?
C00B H00B 0.9300 . ?
C00B C00L 1.370(4) . ?
C00B C004 1.397(3) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.380(4) . ?
C00C C004 1.392(3) . ?
C00E H00E 0.9300 . ?
C00E C00O 1.377(4) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.363(4) . ?
C00F C008 1.380(4) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.378(4) . ?
C00G C005 1.389(4) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.368(4) . ?
C00H C00L 1.377(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00R 1.388(4) . ?
C00J C009 1.382(4) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.378(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00S 1.379(4) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.383(4) . ?
C00N C009 1.379(4) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.359(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.381(5) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.375(6) . ?
C00S H00S 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.371(6) . ?
C00Y H00Y 0.9300 . ?
C005 C008 1.385(3) . ?
C008 H008 0.9300 . ?

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
C006 C00D H00D 119.9 . . ?
C006 C00D B00T 61.61(16) . . ?
C006 C00D B00V 62.45(16) . . ?
C006 C00D B00Z 112.8(2) . . ?
C006 C00D B011 112.6(2) . . ?
B00T C00D H00D 117.1 . . ?
B00V C00D H00D 116.8 . . ?
B00V C00D B00T 115.6(2) . . ?
B00Z C00D H00D 117.9 . . ?
B00Z C00D B00T 115.3(2) . . ?
B00Z C00D B00V 62.98(19) . . ?
B011 C00D H00D 117.9 . . ?
B011 C00D B00T 63.1(2) . . ?
B011 C00D B00V 115.5(2) . . ?
B011 C00D B00Z 62.8(2) . . ?
C00D C006 B00T 60.96(17) . . ?
C00D C006 B00V 60.33(16) . . ?
C00D C006 B00W 109.1(2) . . ?
C00D C006 B00X 109.2(2) . . ?
C007 C006 C00D 118.55(19) . . ?
C007 C006 B00T 116.7(2) . . ?
C007 C006 B00V 117.35(19) . . ?
C007 C006 B00W 122.5(2) . . ?
C007 C006 B00X 122.7(2) . . ?
B00T C006 B00V 113.2(2) . . ?
B00W C006 B00T 113.5(2) . . ?
B00W C006 B00V 62.03(18) . . ?
B00X C006 B00T 62.17(18) . . ?
B00X C006 B00V 112.8(2) . . ?
B00X C006 B00W 62.09(18) . . ?
S003 C007 S002 126.34(15) . . ?
C006 C007 S002 117.74(18) . . ?
C006 C007 S003 115.92(17) . . ?
C00D B00T C006 57.44(15) . . ?
C00D B00T H00T 125.4 . . ?
C00D B00T B00X 103.5(2) . . ?
C00D B00T B011 57.95(18) . . ?
C00D B00T B013 103.8(2) . . ?
C006 B00T H00T 124.0 . . ?
C006 B00T B00X 58.47(16) . . ?
C006 B00T B011 105.0(2) . . ?
C006 B00T B013 105.1(2) . . ?
B00X B00T H00T 122.8 . . ?
B00X B00T B011 107.3(2) . . ?
B011 B00T H00T 122.3 . . ?
B013 B00T H00T 123.1 . . ?
B013 B00T B00X 59.8(2) . . ?
B013 B00T B011 59.9(2) . . ?
C00D B00V C006 57.22(15) . . ?
C00D B00V H00V 125.2 . . ?
C00D B00V B00W 103.6(2) . . ?
C00D B00V B00Z 58.21(18) . . ?
C00D B00V B010 104.0(2) . . ?
C006 B00V H00V 124.4 . . ?
C006 B00V B00W 58.16(16) . . ?
C006 B00V B00Z 104.8(2) . . ?
C006 B00V B010 104.8(2) . . ?
B00W B00V H00V 122.7 . . ?
B00Z B00V H00V 122.2 . . ?
B00Z B00V B00W 107.5(2) . . ?
B010 B00V H00V 123.0 . . ?
B010 B00V B00W 60.1(2) . . ?
B010 B00V B00Z 60.0(2) . . ?
C006 B00W B00V 59.81(16) . . ?
C006 B00W H00W 123.9 . . ?
C006 B00W B00X 58.84(16) . . ?
C006 B00W B010 105.7(2) . . ?
C006 B00W B012 105.2(2) . . ?
B00V B00W H00W 121.2 . . ?
B00X B00W B00V 108.4(2) . . ?
B00X B00W H00W 121.7 . . ?
B00X B00W B010 107.9(2) . . ?
B00X B00W B012 59.5(2) . . ?
B010 B00W B00V 59.6(2) . . ?
B010 B00W H00W 122.2 . . ?
B012 B00W B00V 108.0(2) . . ?
B012 B00W H00W 122.4 . . ?
B012 B00W B010 60.3(2) . . ?
C006 B00X B00T 59.37(15) . . ?
C006 B00X B00W 59.07(16) . . ?
C006 B00X H00X 123.9 . . ?
C006 B00X B012 106.2(3) . . ?
C006 B00X B013 105.8(2) . . ?
B00T B00X H00X 121.3 . . ?
B00W B00X B00T 108.7(2) . . ?
B00W B00X H00X 121.0 . . ?
B012 B00X B00T 108.7(3) . . ?
B012 B00X B00W 60.6(2) . . ?
B012 B00X H00X 121.5 . . ?
B012 B00X B013 60.7(2) . . ?
B013 B00X B00T 59.78(19) . . ?
B013 B00X B00W 109.0(3) . . ?
B013 B00X H00X 121.9 . . ?
C00D B00Z B00V 58.81(17) . . ?
C00D B00Z H00Z 125.2 . . ?
C00D B00Z B010 104.3(2) . . ?
C00D B00Z B011 58.58(19) . . ?
C00D B00Z B014 104.5(3) . . ?
B00V B00Z H00Z 121.3 . . ?
B010 B00Z B00V 59.72(19) . . ?
B010 B00Z H00Z 122.3 . . ?
B010 B00Z B014 60.5(2) . . ?
B011 B00Z B00V 108.5(2) . . ?
B011 B00Z H00Z 121.1 . . ?
B011 B00Z B010 108.5(3) . . ?
B011 B00Z B014 60.2(2) . . ?
B014 B00Z B00V 108.4(3) . . ?
B014 B00Z H00Z 122.1 . . ?
B00V B010 B00W 60.33(18) . . ?
B00V B010 B00Z 60.32(19) . . ?
B00V B010 H010 121.2 . . ?
B00V B010 B012 108.2(2) . . ?
B00V B010 B014 108.3(2) . . ?
B00W B010 H010 121.7 . . ?
B00W B010 B012 59.8(2) . . ?
B00W B010 B014 107.7(3) . . ?
B00Z B010 B00W 108.0(2) . . ?
B00Z B010 H010 121.9 . . ?
B00Z B010 B012 107.4(3) . . ?
B00Z B010 B014 59.8(2) . . ?
B012 B010 H010 122.1 . . ?
B012 B010 B014 59.6(2) . . ?
B014 B010 H010 121.9 . . ?
C00D B011 B00T 58.90(17) . . ?
C00D B011 B00Z 58.59(19) . . ?
C00D B011 H011 125.1 . . ?
C00D B011 B013 104.0(2) . . ?
C00D B011 B014 104.3(2) . . ?
B00T B011 H011 121.5 . . ?
B00Z B011 B00T 108.3(2) . . ?
B00Z B011 H011 121.3 . . ?
B00Z B011 B013 108.1(3) . . ?
B00Z B011 B014 60.0(2) . . ?
B013 B011 B00T 59.3(2) . . ?
B013 B011 H011 122.7 . . ?
B013 B011 B014 60.3(2) . . ?
B014 B011 B00T 107.9(3) . . ?
B014 B011 H011 122.4 . . ?
B00W B012 B010 59.8(2) . . ?
B00W B012 H012 121.8 . . ?
B00X B012 B00W 59.96(19) . . ?
B00X B012 B010 107.9(2) . . ?
B00X B012 H012 121.8 . . ?
B00X B012 B013 59.8(2) . . ?
B00X B012 B014 108.2(3) . . ?
B010 B012 H012 121.7 . . ?
B013 B012 B00W 107.8(2) . . ?
B013 B012 B010 108.1(3) . . ?
B013 B012 H012 121.7 . . ?
B014 B012 B00W 108.2(3) . . ?
B014 B012 B010 60.2(2) . . ?
B014 B012 H012 121.4 . . ?
B014 B012 B013 60.3(2) . . ?
B00T B013 B011 60.7(2) . . ?
B00T B013 B012 108.4(2) . . ?
B00T B013 H013 120.9 . . ?
B00T B013 B014 108.8(3) . . ?
B00X B013 B00T 60.45(18) . . ?
B00X B013 B011 108.4(2) . . ?
B00X B013 B012 59.5(2) . . ?
B00X B013 H013 121.8 . . ?
B00X B013 B014 107.6(3) . . ?
B011 B013 B012 107.9(3) . . ?
B011 B013 H013 121.5 . . ?
B011 B013 B014 60.0(2) . . ?
B012 B013 H013 122.0 . . ?
B012 B013 B014 59.8(2) . . ?
B014 B013 H013 121.8 . . ?
B00Z B014 B010 59.8(2) . . ?
B00Z B014 B011 59.8(2) . . ?
B00Z B014 B012 107.9(2) . . ?
B00Z B014 B013 107.5(2) . . ?
B00Z B014 H014 122.0 . . ?
B010 B014 H014 121.8 . . ?
B011 B014 B010 107.7(2) . . ?
B011 B014 B013 59.7(2) . . ?
B011 B014 H014 122.0 . . ?
B012 B014 B010 60.2(2) . . ?
B012 B014 B011 107.8(3) . . ?
B012 B014 B013 59.9(2) . . ?
B012 B014 H014 121.6 . . ?
B013 B014 B010 107.9(3) . . ?
B013 B014 H014 122.0 . . ?
C00A P001 C009 111.96(11) . . ?
C004 P001 C00A 108.65(11) . . ?
C004 P001 C005 113.22(11) . . ?
C004 P001 C009 106.64(12) . . ?
C005 P001 C00A 107.48(12) . . ?
C005 P001 C009 108.97(12) . . ?
C00E C00A P001 121.4(2) . . ?
C00M C00A P001 118.8(2) . . ?
C00M C00A C00E 119.8(2) . . ?
C00L C00B H00B 120.1 . . ?
C00L C00B C004 119.7(2) . . ?
C004 C00B H00B 120.1 . . ?
C00I C00C H00C 119.9 . . ?
C00I C00C C004 120.1(2) . . ?
C004 C00C H00C 119.9 . . ?
C00A C00E H00E 120.2 . . ?
C00O C00E C00A 119.6(3) . . ?
C00O C00E H00E 120.2 . . ?
C00K C00F H00F 119.7 . . ?
C00K C00F C008 120.6(3) . . ?
C008 C00F H00F 119.7 . . ?
C00P C00G H00G 120.1 . . ?
C00P C00G C005 119.9(3) . . ?
C005 C00G H00G 120.1 . . ?
C00I C00H H00H 119.8 . . ?
C00I C00H C00L 120.3(3) . . ?
C00L C00H H00H 119.8 . . ?
C00C C00I H00I 120.0 . . ?
C00H C00I C00C 120.1(3) . . ?
C00H C00I H00I 120.0 . . ?
C00R C00J H00J 120.0 . . ?
C009 C00J H00J 120.0 . . ?
C009 C00J C00R 119.9(3) . . ?
C00F C00K H00K 119.8 . . ?
C00F C00K C00P 120.4(3) . . ?
C00P C00K H00K 119.8 . . ?
C00B C00L C00H 120.6(3) . . ?
C00B C00L H00L 119.7 . . ?
C00H C00L H00L 119.7 . . ?
C00A C00M H00M 120.0 . . ?
C00S C00M C00A 119.9(3) . . ?
C00S C00M H00M 120.0 . . ?
C00Y C00N H00N 120.2 . . ?
C009 C00N H00N 120.2 . . ?
C009 C00N C00Y 119.7(4) . . ?
C00E C00O H00O 119.7 . . ?
C00Q C00O C00E 120.6(3) . . ?
C00Q C00O H00O 119.7 . . ?
C00G C00P H00P 120.1 . . ?
C00K C00P C00G 119.8(3) . . ?
C00K C00P H00P 120.1 . . ?
C00O C00Q H00Q 119.8 . . ?
C00O C00Q C00S 120.3(3) . . ?
C00S C00Q H00Q 119.8 . . ?
C00J C00R H00R 120.2 . . ?
C00U C00R C00J 119.6(4) . . ?
C00U C00R H00R 120.2 . . ?
C00M C00S C00Q 119.8(3) . . ?
C00M C00S H00S 120.1 . . ?
C00Q C00S H00S 120.1 . . ?
C00R C00U H00U 119.8 . . ?
C00Y C00U C00R 120.5(3) . . ?
C00Y C00U H00U 119.8 . . ?
C00N C00Y H00Y 119.9 . . ?
C00U C00Y C00N 120.2(4) . . ?
C00U C00Y H00Y 119.9 . . ?
C00B C004 P001 119.59(18) . . ?
C00C C004 P001 121.16(18) . . ?
C00C C004 C00B 119.2(2) . . ?
C00G C005 P001 119.2(2) . . ?
C008 C005 P001 121.03(19) . . ?
C008 C005 C00G 119.8(2) . . ?
C00F C008 C005 119.5(2) . . ?
C00F C008 H008 120.3 . . ?
C005 C008 H008 120.3 . . ?
C00J C009 P001 119.4(2) . . ?
C00N C009 P001 120.5(2) . . ?
C00N C009 C00J 120.1(3) . . ?

_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_ga_200723d_a
_database_code_depnum_ccdc_archive 'CCDC 2042337'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H37 B20 Ir S4'
_chemical_formula_weight         766.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.2831(5)
_cell_length_b                   19.6865(8)
_cell_length_c                   13.4650(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.071(2)
_cell_angle_gamma                90
_cell_volume                     3256.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      54.85

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.892
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48296
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.130
_diffrn_reflns_theta_max         54.969
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6186
_reflns_number_gt                5529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+9.7714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6186
_refine_ls_number_parameters     383
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.32242(2) 0.44508(2) 0.67900(2) 0.01726(6) Uani 1 1 d . . . . .
S1 S 0.26212(8) 0.35250(5) 0.77326(7) 0.0227(2) Uani 1 1 d . . . . .
S2 S 0.29330(8) 0.35201(5) 0.56866(7) 0.0234(2) Uani 1 1 d . . . . .
S3 S 0.50168(8) 0.40521(5) 0.69438(7) 0.0232(2) Uani 1 1 d . . . . .
S4 S 0.45784(9) 0.40112(6) 0.91489(8) 0.0337(3) Uani 1 1 d . . . . .
C1 C 0.2262(3) 0.23284(19) 0.6679(3) 0.0196(8) Uani 1 1 d . . . . .
C2 C 0.1244(3) 0.2105(2) 0.7392(3) 0.0277(9) Uani 1 1 d D . . . .
H2 H 0.089(3) 0.2461(19) 0.777(3) 0.020(10) Uiso 1 1 d D . . . .
B3 B 0.1024(4) 0.2138(3) 0.6133(4) 0.0321(12) Uani 1 1 d . . . . .
H3 H 0.048787 0.251398 0.574329 0.039 Uiso 1 1 calc R U . . .
B4 B 0.2277(4) 0.1851(2) 0.5625(4) 0.0276(11) Uani 1 1 d . . . . .
H4 H 0.256831 0.203487 0.488435 0.033 Uiso 1 1 calc R U . . .
B5 B 0.3208(4) 0.1695(2) 0.6616(4) 0.0279(11) Uani 1 1 d . . . . .
H5A H 0.410525 0.177689 0.652760 0.033 Uiso 1 1 calc R U . . .
B6 B 0.2529(4) 0.1874(2) 0.7745(4) 0.0268(10) Uani 1 1 d . . . . .
H6 H 0.297397 0.208007 0.840648 0.032 Uiso 1 1 calc R U . . .
B7 B 0.0489(4) 0.1472(2) 0.6880(4) 0.0331(12) Uani 1 1 d . . . . .
H7 H -0.040984 0.140510 0.697992 0.040 Uiso 1 1 calc R U . . .
B8 B 0.1161(4) 0.1287(3) 0.5744(4) 0.0334(12) Uani 1 1 d . . . . .
H8 H 0.070965 0.109105 0.508024 0.040 Uiso 1 1 calc R U . . .
B9 B 0.2500(4) 0.1011(2) 0.6045(4) 0.0293(11) Uani 1 1 d . . . . .
H9 H 0.293841 0.062728 0.557888 0.035 Uiso 1 1 calc R U . . .
B10 B 0.2652(4) 0.1031(2) 0.7358(4) 0.0282(11) Uani 1 1 d . . . . .
H10 H 0.318724 0.066299 0.776388 0.034 Uiso 1 1 calc R U . . .
B11 B 0.1409(4) 0.1313(3) 0.7874(4) 0.0321(11) Uani 1 1 d . . . . .
H11 H 0.111414 0.114376 0.862070 0.038 Uiso 1 1 calc R U . . .
B12 B 0.1396(4) 0.0772(2) 0.6811(4) 0.0270(11) Uani 1 1 d . . . . .
H12 H 0.110151 0.023458 0.684958 0.032 Uiso 1 1 calc R U . . .
B13 B 0.6328(4) 0.2622(2) 0.8359(4) 0.0278(11) Uani 1 1 d . . . . .
H13 H 0.555350 0.232533 0.829073 0.033 Uiso 1 1 calc R U . . .
B14 B 0.6963(4) 0.3005(2) 0.7321(4) 0.0253(10) Uani 1 1 d . . . . .
H14 H 0.661406 0.295654 0.655526 0.030 Uiso 1 1 calc R U . . .
B15 B 0.7592(4) 0.3769(3) 0.7725(4) 0.0248(10) Uani 1 1 d . . . . .
H15 H 0.765384 0.422101 0.722441 0.030 Uiso 1 1 calc R U . . .
B16 B 0.7364(4) 0.3859(3) 0.9026(4) 0.0265(10) Uani 1 1 d . . . . .
H16 H 0.726574 0.436675 0.939126 0.032 Uiso 1 1 calc R U . . .
B17 B 0.7364(4) 0.2400(3) 0.9228(4) 0.0323(12) Uani 1 1 d . . . . .
H17 H 0.727448 0.195024 0.972982 0.039 Uiso 1 1 calc R U . . .
B18 B 0.7601(4) 0.2316(3) 0.7936(4) 0.0323(12) Uani 1 1 d . . . . .
H18 H 0.768269 0.180615 0.757629 0.039 Uiso 1 1 calc R U . . .
B19 B 0.8385(4) 0.3021(3) 0.7544(4) 0.0346(12) Uani 1 1 d . . . . .
H19 H 0.898850 0.297650 0.692510 0.042 Uiso 1 1 calc R U . . .
B20 B 0.8629(4) 0.3556(3) 0.8597(4) 0.0328(12) Uani 1 1 d . . . . .
H20 H 0.938825 0.386708 0.867044 0.039 Uiso 1 1 calc R U . . .
B21 B 0.8004(4) 0.3164(3) 0.9638(4) 0.0317(11) Uani 1 1 d . . . . .
H21 H 0.833655 0.321448 1.040896 0.038 Uiso 1 1 calc R U . . .
B22 B 0.8634(4) 0.2651(3) 0.8727(4) 0.0327(12) Uani 1 1 d . . . . .
H22 H 0.939958 0.236312 0.889084 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2568(3) 0.30614(19) 0.6692(3) 0.0197(8) Uani 1 1 d . . . . .
C4 C 0.6407(3) 0.34915(19) 0.8251(3) 0.0198(8) Uani 1 1 d . . . . .
C5 C 0.6665(4) 0.3140(2) 0.9332(3) 0.0254(9) Uani 1 1 d D . . . .
H5 H 0.603(3) 0.319(2) 0.978(3) 0.035(13) Uiso 1 1 d D . . . .
C6 C 0.5320(3) 0.3862(2) 0.8153(3) 0.0213(8) Uani 1 1 d . . . . .
C7 C 0.3380(3) 0.54716(19) 0.7431(3) 0.0214(8) Uani 1 1 d . . . . .
C8 C 0.3585(3) 0.55095(19) 0.6370(3) 0.0215(8) Uani 1 1 d . . . . .
C9 C 0.2619(3) 0.52926(19) 0.5868(3) 0.0214(8) Uani 1 1 d . . . . .
C10 C 0.1813(3) 0.51060(19) 0.6605(3) 0.0220(8) Uani 1 1 d . . . . .
C11 C 0.2289(3) 0.52348(19) 0.7570(3) 0.0206(8) Uani 1 1 d . . . . .
C12 C 0.4139(4) 0.5719(2) 0.8221(3) 0.0304(10) Uani 1 1 d . . . . .
H12A H 0.410258 0.621539 0.825955 0.046 Uiso 1 1 calc R U . . .
H12B H 0.488457 0.557974 0.806041 0.046 Uiso 1 1 calc R U . . .
H12C H 0.392799 0.552326 0.886201 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4593(4) 0.5777(2) 0.5893(3) 0.0306(10) Uani 1 1 d . . . . .
H13A H 0.465502 0.559187 0.521946 0.046 Uiso 1 1 calc R U . . .
H13B H 0.522929 0.563999 0.628462 0.046 Uiso 1 1 calc R U . . .
H13C H 0.455696 0.627340 0.586099 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2435(4) 0.5284(2) 0.4766(3) 0.0324(10) Uani 1 1 d . . . . .
H14A H 0.203839 0.569409 0.456804 0.049 Uiso 1 1 calc R U . . .
H14B H 0.200818 0.488150 0.458607 0.049 Uiso 1 1 calc R U . . .
H14C H 0.313838 0.527005 0.442337 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0673(3) 0.4882(3) 0.6391(3) 0.0342(11) Uani 1 1 d . . . . .
H15A H 0.041100 0.459568 0.693618 0.051 Uiso 1 1 calc R U . . .
H15B H 0.065870 0.462230 0.577027 0.051 Uiso 1 1 calc R U . . .
H15C H 0.020157 0.528134 0.632675 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1742(3) 0.5127(2) 0.8553(3) 0.0273(9) Uani 1 1 d . . . . .
H16A H 0.227328 0.495390 0.903364 0.041 Uiso 1 1 calc R U . . .
H16B H 0.114978 0.479774 0.847555 0.041 Uiso 1 1 calc R U . . .
H16C H 0.144554 0.555952 0.879104 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C10 2.174(4) . ?
Ir1 C11 2.192(4) . ?
Ir1 C7 2.195(4) . ?
Ir1 C9 2.199(4) . ?
Ir1 C8 2.205(4) . ?
Ir1 S1 2.3417(10) . ?
Ir1 S3 2.3466(9) . ?
Ir1 S2 2.3855(10) . ?
S1 C3 1.673(4) . ?
S2 C3 1.689(4) . ?
S3 C6 1.711(4) . ?
S4 C6 1.649(4) . ?
C1 C3 1.491(5) . ?
C1 C2 1.638(5) . ?
C1 B4 1.702(6) . ?
C1 B5 1.707(6) . ?
C1 B6 1.723(6) . ?
C1 B3 1.729(6) . ?
C2 B7 1.700(6) . ?
C2 B11 1.701(7) . ?
C2 B6 1.709(7) . ?
C2 B3 1.718(7) . ?
C2 H2 0.98(3) . ?
B3 B8 1.764(7) . ?
B3 B4 1.777(7) . ?
B3 B7 1.780(8) . ?
B3 H3 1.1200 . ?
B4 B9 1.770(7) . ?
B4 B8 1.772(7) . ?
B4 B5 1.783(7) . ?
B4 H4 1.1200 . ?
B5 B6 1.771(7) . ?
B5 B9 1.778(7) . ?
B5 B10 1.783(7) . ?
B5 H5A 1.1200 . ?
B6 B10 1.747(7) . ?
B6 B11 1.773(7) . ?
B6 H6 1.1200 . ?
B7 B12 1.774(7) . ?
B7 B8 1.776(8) . ?
B7 B11 1.778(8) . ?
B7 H7 1.1200 . ?
B8 B9 1.779(7) . ?
B8 B12 1.781(7) . ?
B8 H8 1.1200 . ?
B9 B12 1.768(7) . ?
B9 B10 1.777(7) . ?
B9 H9 1.1200 . ?
B10 B11 1.767(7) . ?
B10 B12 1.783(7) . ?
B10 H10 1.1200 . ?
B11 B12 1.784(7) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B13 C5 1.711(6) . ?
B13 C4 1.721(6) . ?
B13 B18 1.770(7) . ?
B13 B14 1.771(7) . ?
B13 B17 1.781(7) . ?
B13 H13 1.1200 . ?
B14 C4 1.719(6) . ?
B14 B18 1.772(7) . ?
B14 B19 1.772(7) . ?
B14 B15 1.775(7) . ?
B14 H14 1.1200 . ?
B15 C4 1.709(6) . ?
B15 B20 1.781(7) . ?
B15 B19 1.782(7) . ?
B15 B16 1.783(7) . ?
B15 H15 1.1200 . ?
B16 C5 1.707(7) . ?
B16 C4 1.730(6) . ?
B16 B20 1.763(7) . ?
B16 B21 1.780(7) . ?
B16 H16 1.1200 . ?
B17 C5 1.696(6) . ?
B17 B22 1.770(8) . ?
B17 B18 1.771(8) . ?
B17 B21 1.784(8) . ?
B17 H17 1.1200 . ?
B18 B19 1.769(8) . ?
B18 B22 1.781(8) . ?
B18 H18 1.1200 . ?
B19 B22 1.777(7) . ?
B19 B20 1.790(8) . ?
B19 H19 1.1200 . ?
B20 B21 1.775(8) . ?
B20 B22 1.790(8) . ?
B20 H20 1.1200 . ?
B21 C5 1.695(7) . ?
B21 B22 1.767(7) . ?
B21 H21 1.1200 . ?
B22 H22 1.1200 . ?
C4 C6 1.526(5) . ?
C4 C5 1.643(5) . ?
C5 H5 0.99(4) . ?
C7 C11 1.432(5) . ?
C7 C8 1.453(6) . ?
C7 C12 1.495(5) . ?
C8 C9 1.430(5) . ?
C8 C13 1.491(6) . ?
C9 C10 1.450(6) . ?
C9 C14 1.501(6) . ?
C10 C11 1.447(5) . ?
C10 C15 1.496(6) . ?
C11 C16 1.500(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Ir1 C11 38.69(14) . . ?
C10 Ir1 C7 64.61(14) . . ?
C11 Ir1 C7 38.08(14) . . ?
C10 Ir1 C9 38.72(15) . . ?
C11 Ir1 C9 64.10(15) . . ?
C7 Ir1 C9 63.98(14) . . ?
C10 Ir1 C8 64.56(15) . . ?
C11 Ir1 C8 64.09(15) . . ?
C7 Ir1 C8 38.55(15) . . ?
C9 Ir1 C8 37.89(14) . . ?
C10 Ir1 S1 105.74(11) . . ?
C11 Ir1 S1 97.01(11) . . ?
C7 Ir1 S1 121.81(11) . . ?
C9 Ir1 S1 141.78(11) . . ?
C8 Ir1 S1 159.83(11) . . ?
C10 Ir1 S3 162.97(11) . . ?
C11 Ir1 S3 133.25(11) . . ?
C7 Ir1 S3 100.95(10) . . ?
C9 Ir1 S3 128.17(11) . . ?
C8 Ir1 S3 98.61(10) . . ?
S1 Ir1 S3 89.38(4) . . ?
C10 Ir1 S2 105.39(11) . . ?
C11 Ir1 S2 139.54(11) . . ?
C7 Ir1 S2 163.90(11) . . ?
C9 Ir1 S2 100.19(10) . . ?
C8 Ir1 S2 126.60(11) . . ?
S1 Ir1 S2 72.09(3) . . ?
S3 Ir1 S2 86.45(4) . . ?
C3 S1 Ir1 89.01(14) . . ?
C3 S2 Ir1 87.19(14) . . ?
C6 S3 Ir1 111.13(14) . . ?
C3 C1 C2 116.4(3) . . ?
C3 C1 B4 122.8(3) . . ?
C2 C1 B4 110.5(3) . . ?
C3 C1 B5 122.4(3) . . ?
C2 C1 B5 110.7(3) . . ?
B4 C1 B5 63.1(3) . . ?
C3 C1 B6 116.4(3) . . ?
C2 C1 B6 61.1(3) . . ?
B4 C1 B6 114.0(3) . . ?
B5 C1 B6 62.2(3) . . ?
C3 C1 B3 115.9(3) . . ?
C2 C1 B3 61.3(3) . . ?
B4 C1 B3 62.4(3) . . ?
B5 C1 B3 114.8(3) . . ?
B6 C1 B3 114.1(3) . . ?
C1 C2 B7 112.1(3) . . ?
C1 C2 B11 112.3(3) . . ?
B7 C2 B11 63.1(3) . . ?
C1 C2 B6 61.9(3) . . ?
B7 C2 B6 114.9(3) . . ?
B11 C2 B6 62.7(3) . . ?
C1 C2 B3 62.0(3) . . ?
B7 C2 B3 62.8(3) . . ?
B11 C2 B3 115.5(3) . . ?
B6 C2 B3 115.4(3) . . ?
C1 C2 H2 118(2) . . ?
B7 C2 H2 120(2) . . ?
B11 C2 H2 121(2) . . ?
B6 C2 H2 117(2) . . ?
B3 C2 H2 115(2) . . ?
C2 B3 C1 56.7(2) . . ?
C2 B3 B8 104.0(4) . . ?
C1 B3 B8 104.3(3) . . ?
C2 B3 B4 103.4(3) . . ?
C1 B3 B4 58.1(3) . . ?
B8 B3 B4 60.0(3) . . ?
C2 B3 B7 58.1(3) . . ?
C1 B3 B7 104.1(3) . . ?
B8 B3 B7 60.2(3) . . ?
B4 B3 B7 107.7(3) . . ?
C2 B3 H3 125.4 . . ?
C1 B3 H3 124.9 . . ?
B8 B3 H3 123.0 . . ?
B4 B3 H3 122.6 . . ?
B7 B3 H3 122.3 . . ?
C1 B4 B9 104.6(3) . . ?
C1 B4 B8 105.2(3) . . ?
B9 B4 B8 60.3(3) . . ?
C1 B4 B3 59.6(3) . . ?
B9 B4 B3 108.0(4) . . ?
B8 B4 B3 59.6(3) . . ?
C1 B4 B5 58.6(3) . . ?
B9 B4 B5 60.0(3) . . ?
B8 B4 B5 108.7(4) . . ?
B3 B4 B5 108.8(3) . . ?
C1 B4 H4 124.6 . . ?
B9 B4 H4 122.5 . . ?
B8 B4 H4 122.1 . . ?
B3 B4 H4 121.2 . . ?
B5 B4 H4 121.1 . . ?
C1 B5 B6 59.4(3) . . ?
C1 B5 B9 104.0(3) . . ?
B6 B5 B9 106.9(3) . . ?
C1 B5 B10 104.3(3) . . ?
B6 B5 B10 58.9(3) . . ?
B9 B5 B10 59.9(3) . . ?
C1 B5 B4 58.3(3) . . ?
B6 B5 B4 107.8(3) . . ?
B9 B5 B4 59.6(3) . . ?
B10 B5 B4 107.4(3) . . ?
C1 B5 H5A 124.8 . . ?
B6 B5 H5A 121.8 . . ?
B9 B5 H5A 122.9 . . ?
B10 B5 H5A 122.9 . . ?
B4 B5 H5A 121.7 . . ?
C2 B6 C1 57.0(2) . . ?
C2 B6 B10 104.5(3) . . ?
C1 B6 B10 105.1(3) . . ?
C2 B6 B5 104.5(3) . . ?
C1 B6 B5 58.5(3) . . ?
B10 B6 B5 60.9(3) . . ?
C2 B6 B11 58.4(3) . . ?
C1 B6 B11 105.0(3) . . ?
B10 B6 B11 60.3(3) . . ?
B5 B6 B11 109.0(4) . . ?
C2 B6 H6 125.0 . . ?
C1 B6 H6 124.5 . . ?
B10 B6 H6 122.6 . . ?
B5 B6 H6 121.7 . . ?
B11 B6 H6 121.7 . . ?
C2 B7 B12 104.4(3) . . ?
C2 B7 B8 104.2(3) . . ?
B12 B7 B8 60.2(3) . . ?
C2 B7 B11 58.5(3) . . ?
B12 B7 B11 60.3(3) . . ?
B8 B7 B11 108.4(4) . . ?
C2 B7 B3 59.1(3) . . ?
B12 B7 B3 108.1(4) . . ?
B8 B7 B3 59.5(3) . . ?
B11 B7 B3 108.7(3) . . ?
C2 B7 H7 125.1 . . ?
B12 B7 H7 122.3 . . ?
B8 B7 H7 122.6 . . ?
B11 B7 H7 121.0 . . ?
B3 B7 H7 121.2 . . ?
B3 B8 B4 60.4(3) . . ?
B3 B8 B7 60.4(3) . . ?
B4 B8 B7 108.1(3) . . ?
B3 B8 B9 108.2(3) . . ?
B4 B8 B9 59.8(3) . . ?
B7 B8 B9 107.3(4) . . ?
B3 B8 B12 108.5(4) . . ?
B4 B8 B12 107.8(4) . . ?
B7 B8 B12 59.8(3) . . ?
B9 B8 B12 59.5(3) . . ?
B3 B8 H8 121.1 . . ?
B4 B8 H8 121.7 . . ?
B7 B8 H8 121.9 . . ?
B9 B8 H8 122.2 . . ?
B12 B8 H8 121.8 . . ?
B12 B9 B4 108.4(3) . . ?
B12 B9 B10 60.4(3) . . ?
B4 B9 B10 108.2(3) . . ?
B12 B9 B5 108.9(4) . . ?
B4 B9 B5 60.3(3) . . ?
B10 B9 B5 60.2(3) . . ?
B12 B9 B8 60.3(3) . . ?
B4 B9 B8 59.9(3) . . ?
B10 B9 B8 108.4(4) . . ?
B5 B9 B8 108.6(3) . . ?
B12 B9 H9 121.2 . . ?
B4 B9 H9 121.6 . . ?
B10 B9 H9 121.5 . . ?
B5 B9 H9 121.2 . . ?
B8 B9 H9 121.6 . . ?
B6 B10 B11 60.6(3) . . ?
B6 B10 B9 108.0(3) . . ?
B11 B10 B9 108.0(4) . . ?
B6 B10 B12 108.6(3) . . ?
B11 B10 B12 60.3(3) . . ?
B9 B10 B12 59.6(3) . . ?
B6 B10 B5 60.2(3) . . ?
B11 B10 B5 108.8(3) . . ?
B9 B10 B5 59.9(3) . . ?
B12 B10 B5 108.1(4) . . ?
B6 B10 H10 121.3 . . ?
B11 B10 H10 121.2 . . ?
B9 B10 H10 122.1 . . ?
B12 B10 H10 121.6 . . ?
B5 B10 H10 121.5 . . ?
C2 B11 B10 103.9(3) . . ?
C2 B11 B6 58.9(3) . . ?
B10 B11 B6 59.1(3) . . ?
C2 B11 B7 58.4(3) . . ?
B10 B11 B7 107.9(4) . . ?
B6 B11 B7 108.0(4) . . ?
C2 B11 B12 103.9(4) . . ?
B10 B11 B12 60.3(3) . . ?
B6 B11 B12 107.4(4) . . ?
B7 B11 B12 59.7(3) . . ?
C2 B11 H11 125.2 . . ?
B10 B11 H11 122.7 . . ?
B6 B11 H11 121.7 . . ?
B7 B11 H11 121.4 . . ?
B12 B11 H11 122.7 . . ?
B9 B12 B7 107.9(3) . . ?
B9 B12 B8 60.2(3) . . ?
B7 B12 B8 60.0(3) . . ?
B9 B12 B10 60.1(3) . . ?
B7 B12 B10 107.5(3) . . ?
B8 B12 B10 108.1(3) . . ?
B9 B12 B11 107.7(3) . . ?
B7 B12 B11 60.0(3) . . ?
B8 B12 B11 108.0(3) . . ?
B10 B12 B11 59.4(3) . . ?
B9 B12 H12 121.7 . . ?
B7 B12 H12 121.9 . . ?
B8 B12 H12 121.5 . . ?
B10 B12 H12 122.0 . . ?
B11 B12 H12 122.0 . . ?
C5 B13 C4 57.2(2) . . ?
C5 B13 B18 103.6(4) . . ?
C4 B13 B18 105.1(3) . . ?
C5 B13 B14 104.1(3) . . ?
C4 B13 B14 58.9(2) . . ?
B18 B13 B14 60.0(3) . . ?
C5 B13 B17 58.1(3) . . ?
C4 B13 B17 105.0(3) . . ?
B18 B13 B17 59.8(3) . . ?
B14 B13 B17 107.9(4) . . ?
C5 B13 H13 125.3 . . ?
C4 B13 H13 124.0 . . ?
B18 B13 H13 123.2 . . ?
B14 B13 H13 122.2 . . ?
B17 B13 H13 122.2 . . ?
C4 B14 B13 59.1(3) . . ?
C4 B14 B18 105.2(3) . . ?
B13 B14 B18 60.0(3) . . ?
C4 B14 B19 105.0(3) . . ?
B13 B14 B19 107.9(4) . . ?
B18 B14 B19 59.9(3) . . ?
C4 B14 B15 58.5(3) . . ?
B13 B14 B15 108.1(3) . . ?
B18 B14 B15 108.2(3) . . ?
B19 B14 B15 60.3(3) . . ?
C4 B14 H14 124.5 . . ?
B13 B14 H14 121.4 . . ?
B18 B14 H14 122.3 . . ?
B19 B14 H14 122.3 . . ?
B15 B14 H14 121.4 . . ?
C4 B15 B14 59.1(2) . . ?
C4 B15 B20 105.2(3) . . ?
B14 B15 B20 108.3(3) . . ?
C4 B15 B19 105.0(3) . . ?
B14 B15 B19 59.7(3) . . ?
B20 B15 B19 60.3(3) . . ?
C4 B15 B16 59.4(3) . . ?
B14 B15 B16 108.5(3) . . ?
B20 B15 B16 59.3(3) . . ?
B19 B15 B16 107.7(3) . . ?
C4 B15 H15 124.2 . . ?
B14 B15 H15 121.2 . . ?
B20 B15 H15 122.3 . . ?
B19 B15 H15 122.5 . . ?
B16 B15 H15 121.5 . . ?
C5 B16 C4 57.1(2) . . ?
C5 B16 B20 104.0(3) . . ?
C4 B16 B20 105.0(3) . . ?
C5 B16 B21 58.1(3) . . ?
C4 B16 B21 104.9(3) . . ?
B20 B16 B21 60.1(3) . . ?
C5 B16 B15 103.5(3) . . ?
C4 B16 B15 58.2(2) . . ?
B20 B16 B15 60.3(3) . . ?
B21 B16 B15 107.9(3) . . ?
C5 B16 H16 125.4 . . ?
C4 B16 H16 124.4 . . ?
B20 B16 H16 122.8 . . ?
B21 B16 H16 122.0 . . ?
B15 B16 H16 122.5 . . ?
C5 B17 B22 103.8(4) . . ?
C5 B17 B18 104.2(3) . . ?
B22 B17 B18 60.4(3) . . ?
C5 B17 B13 58.9(3) . . ?
B22 B17 B13 108.1(4) . . ?
B18 B17 B13 59.8(3) . . ?
C5 B17 B21 58.2(3) . . ?
B22 B17 B21 59.7(3) . . ?
B18 B17 B21 108.0(4) . . ?
B13 B17 B21 108.1(3) . . ?
C5 B17 H17 125.4 . . ?
B22 B17 H17 122.6 . . ?
B18 B17 H17 122.4 . . ?
B13 B17 H17 121.3 . . ?
B21 B17 H17 121.6 . . ?
B19 B18 B13 108.1(3) . . ?
B19 B18 B17 108.1(4) . . ?
B13 B18 B17 60.4(3) . . ?
B19 B18 B14 60.1(3) . . ?
B13 B18 B14 60.0(3) . . ?
B17 B18 B14 108.4(3) . . ?
B19 B18 B22 60.1(3) . . ?
B13 B18 B22 108.1(4) . . ?
B17 B18 B22 59.8(3) . . ?
B14 B18 B22 108.1(4) . . ?
B19 B18 H18 121.7 . . ?
B13 B18 H18 121.5 . . ?
B17 B18 H18 121.6 . . ?
B14 B18 H18 121.6 . . ?
B22 B18 H18 121.8 . . ?
B18 B19 B14 60.1(3) . . ?
B18 B19 B22 60.3(3) . . ?
B14 B19 B22 108.3(4) . . ?
B18 B19 B15 108.0(3) . . ?
B14 B19 B15 59.9(3) . . ?
B22 B19 B15 108.0(4) . . ?
B18 B19 B20 108.4(4) . . ?
B14 B19 B20 108.0(4) . . ?
B22 B19 B20 60.2(3) . . ?
B15 B19 B20 59.8(3) . . ?
B18 B19 H19 121.5 . . ?
B14 B19 H19 121.7 . . ?
B22 B19 H19 121.5 . . ?
B15 B19 H19 121.9 . . ?
B20 B19 H19 121.6 . . ?
B16 B20 B21 60.4(3) . . ?
B16 B20 B15 60.4(3) . . ?
B21 B20 B15 108.2(3) . . ?
B16 B20 B22 107.9(4) . . ?
B21 B20 B22 59.4(3) . . ?
B15 B20 B22 107.5(4) . . ?
B16 B20 B19 108.2(3) . . ?
B21 B20 B19 107.3(4) . . ?
B15 B20 B19 59.9(3) . . ?
B22 B20 B19 59.5(3) . . ?
B16 B20 H20 121.3 . . ?
B21 B20 H20 121.9 . . ?
B15 B20 H20 121.6 . . ?
B22 B20 H20 122.3 . . ?
B19 B20 H20 122.1 . . ?
C5 B21 B22 103.9(4) . . ?
C5 B21 B20 104.0(3) . . ?
B22 B21 B20 60.7(3) . . ?
C5 B21 B16 58.8(3) . . ?
B22 B21 B16 108.2(4) . . ?
B20 B21 B16 59.5(3) . . ?
C5 B21 B17 58.3(3) . . ?
B22 B21 B17 59.8(3) . . ?
B20 B21 B17 108.2(4) . . ?
B16 B21 B17 108.1(3) . . ?
C5 B21 H21 125.4 . . ?
B22 B21 H21 122.3 . . ?
B20 B21 H21 122.4 . . ?
B16 B21 H21 121.4 . . ?
B17 B21 H21 121.5 . . ?
B21 B22 B17 60.6(3) . . ?
B21 B22 B19 108.2(4) . . ?
B17 B22 B19 107.8(4) . . ?
B21 B22 B18 108.3(4) . . ?
B17 B22 B18 59.8(3) . . ?
B19 B22 B18 59.6(3) . . ?
B21 B22 B20 59.9(3) . . ?
B17 B22 B20 108.2(4) . . ?
B19 B22 B20 60.3(3) . . ?
B18 B22 B20 107.9(3) . . ?
B21 B22 H22 121.4 . . ?
B17 B22 H22 121.6 . . ?
B19 B22 H22 121.8 . . ?
B18 B22 H22 121.9 . . ?
B20 B22 H22 121.7 . . ?
C1 C3 S1 123.2(3) . . ?
C1 C3 S2 125.1(3) . . ?
S1 C3 S2 111.7(2) . . ?
C6 C4 C5 116.5(3) . . ?
C6 C4 B15 123.8(3) . . ?
C5 C4 B15 109.7(3) . . ?
C6 C4 B14 123.5(3) . . ?
C5 C4 B14 109.5(3) . . ?
B15 C4 B14 62.4(3) . . ?
C6 C4 B13 115.7(3) . . ?
C5 C4 B13 61.1(3) . . ?
B15 C4 B13 113.6(3) . . ?
B14 C4 B13 62.0(3) . . ?
C6 C4 B16 116.5(3) . . ?
C5 C4 B16 60.7(3) . . ?
B15 C4 B16 62.4(3) . . ?
B14 C4 B16 113.7(3) . . ?
B13 C4 B16 113.8(3) . . ?
C4 C5 B21 112.9(3) . . ?
C4 C5 B17 112.7(3) . . ?
B21 C5 B17 63.5(3) . . ?
C4 C5 B16 62.2(2) . . ?
B21 C5 B16 63.1(3) . . ?
B17 C5 B16 115.9(4) . . ?
C4 C5 B13 61.7(3) . . ?
B21 C5 B13 115.9(4) . . ?
B17 C5 B13 63.1(3) . . ?
B16 C5 B13 115.5(3) . . ?
C4 C5 H5 110(3) . . ?
B21 C5 H5 128(3) . . ?
B17 C5 H5 122(3) . . ?
B16 C5 H5 118(3) . . ?
B13 C5 H5 109(3) . . ?
C4 C6 S4 119.9(3) . . ?
C4 C6 S3 112.1(3) . . ?
S4 C6 S3 128.0(2) . . ?
C11 C7 C8 108.0(3) . . ?
C11 C7 C12 126.6(4) . . ?
C8 C7 C12 125.1(4) . . ?
C11 C7 Ir1 70.8(2) . . ?
C8 C7 Ir1 71.1(2) . . ?
C12 C7 Ir1 129.2(3) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 C13 126.2(4) . . ?
C7 C8 C13 125.9(4) . . ?
C9 C8 Ir1 70.8(2) . . ?
C7 C8 Ir1 70.4(2) . . ?
C13 C8 Ir1 127.7(3) . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 C14 126.5(4) . . ?
C10 C9 C14 124.8(4) . . ?
C8 C9 Ir1 71.3(2) . . ?
C10 C9 Ir1 69.7(2) . . ?
C14 C9 Ir1 126.9(3) . . ?
C11 C10 C9 107.1(3) . . ?
C11 C10 C15 127.0(4) . . ?
C9 C10 C15 125.7(4) . . ?
C11 C10 Ir1 71.3(2) . . ?
C9 C10 Ir1 71.6(2) . . ?
C15 C10 Ir1 126.4(3) . . ?
C7 C11 C10 108.5(3) . . ?
C7 C11 C16 125.6(4) . . ?
C10 C11 C16 125.9(4) . . ?
C7 C11 Ir1 71.1(2) . . ?
C10 C11 Ir1 70.0(2) . . ?
C16 C11 Ir1 124.0(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B7 145.6(4) . . . . ?
B4 C1 C2 B7 -0.6(5) . . . . ?
B5 C1 C2 B7 -68.5(4) . . . . ?
B6 C1 C2 B7 -107.4(4) . . . . ?
B3 C1 C2 B7 39.2(3) . . . . ?
C3 C1 C2 B11 -145.6(4) . . . . ?
B4 C1 C2 B11 68.2(4) . . . . ?
B5 C1 C2 B11 0.2(5) . . . . ?
B6 C1 C2 B11 -38.6(3) . . . . ?
B3 C1 C2 B11 108.0(4) . . . . ?
C3 C1 C2 B6 -107.0(4) . . . . ?
B4 C1 C2 B6 106.8(4) . . . . ?
B5 C1 C2 B6 38.8(3) . . . . ?
B3 C1 C2 B6 146.6(3) . . . . ?
C3 C1 C2 B3 106.4(4) . . . . ?
B4 C1 C2 B3 -39.8(3) . . . . ?
B5 C1 C2 B3 -107.7(4) . . . . ?
B6 C1 C2 B3 -146.6(3) . . . . ?
B7 C2 B3 C1 -138.8(3) . . . . ?
B11 C2 B3 C1 -102.8(4) . . . . ?
B6 C2 B3 C1 -32.5(3) . . . . ?
C1 C2 B3 B8 98.2(4) . . . . ?
B7 C2 B3 B8 -40.6(3) . . . . ?
B11 C2 B3 B8 -4.7(5) . . . . ?
B6 C2 B3 B8 65.6(4) . . . . ?
C1 C2 B3 B4 36.2(3) . . . . ?
B7 C2 B3 B4 -102.6(4) . . . . ?
B11 C2 B3 B4 -66.7(4) . . . . ?
B6 C2 B3 B4 3.6(5) . . . . ?
C1 C2 B3 B7 138.8(3) . . . . ?
B11 C2 B3 B7 36.0(4) . . . . ?
B6 C2 B3 B7 106.3(4) . . . . ?
C3 C1 B3 C2 -107.4(4) . . . . ?
B4 C1 B3 C2 137.4(3) . . . . ?
B5 C1 B3 C2 101.0(4) . . . . ?
B6 C1 B3 C2 31.9(3) . . . . ?
C3 C1 B3 B8 155.1(4) . . . . ?
C2 C1 B3 B8 -97.5(4) . . . . ?
B4 C1 B3 B8 39.9(3) . . . . ?
B5 C1 B3 B8 3.5(5) . . . . ?
B6 C1 B3 B8 -65.6(4) . . . . ?
C3 C1 B3 B4 115.2(4) . . . . ?
C2 C1 B3 B4 -137.4(3) . . . . ?
B5 C1 B3 B4 -36.4(4) . . . . ?
B6 C1 B3 B4 -105.5(4) . . . . ?
C3 C1 B3 B7 -142.6(4) . . . . ?
C2 C1 B3 B7 -35.2(3) . . . . ?
B4 C1 B3 B7 102.2(4) . . . . ?
B5 C1 B3 B7 65.8(4) . . . . ?
B6 C1 B3 B7 -3.3(5) . . . . ?
C3 C1 B4 B9 153.1(4) . . . . ?
C2 C1 B4 B9 -63.2(4) . . . . ?
B5 C1 B4 B9 40.3(3) . . . . ?
B6 C1 B4 B9 3.2(5) . . . . ?
B3 C1 B4 B9 -102.5(4) . . . . ?
C3 C1 B4 B8 -144.3(4) . . . . ?
C2 C1 B4 B8 -0.6(4) . . . . ?
B5 C1 B4 B8 102.9(4) . . . . ?
B6 C1 B4 B8 65.9(4) . . . . ?
B3 C1 B4 B8 -39.9(3) . . . . ?
C3 C1 B4 B3 -104.4(4) . . . . ?
C2 C1 B4 B3 39.3(3) . . . . ?
B5 C1 B4 B3 142.8(4) . . . . ?
B6 C1 B4 B3 105.8(4) . . . . ?
C3 C1 B4 B5 112.8(4) . . . . ?
C2 C1 B4 B5 -103.5(3) . . . . ?
B6 C1 B4 B5 -37.0(3) . . . . ?
B3 C1 B4 B5 -142.8(4) . . . . ?
C2 B3 B4 C1 -35.6(3) . . . . ?
B8 B3 B4 C1 -134.1(4) . . . . ?
B7 B3 B4 C1 -95.9(4) . . . . ?
C2 B3 B4 B9 61.1(4) . . . . ?
C1 B3 B4 B9 96.7(4) . . . . ?
B8 B3 B4 B9 -37.5(3) . . . . ?
B7 B3 B4 B9 0.7(5) . . . . ?
C2 B3 B4 B8 98.5(4) . . . . ?
C1 B3 B4 B8 134.1(4) . . . . ?
B7 B3 B4 B8 38.2(3) . . . . ?
C2 B3 B4 B5 -2.5(4) . . . . ?
C1 B3 B4 B5 33.0(3) . . . . ?
B8 B3 B4 B5 -101.1(4) . . . . ?
B7 B3 B4 B5 -62.9(4) . . . . ?
C3 C1 B5 B6 105.1(4) . . . . ?
C2 C1 B5 B6 -38.4(3) . . . . ?
B4 C1 B5 B6 -141.5(3) . . . . ?
B3 C1 B5 B6 -105.4(4) . . . . ?
C3 C1 B5 B9 -153.3(4) . . . . ?
C2 C1 B5 B9 63.2(4) . . . . ?
B4 C1 B5 B9 -39.9(3) . . . . ?
B6 C1 B5 B9 101.6(4) . . . . ?
B3 C1 B5 B9 -3.8(5) . . . . ?
C3 C1 B5 B10 144.7(4) . . . . ?
C2 C1 B5 B10 1.3(4) . . . . ?
B4 C1 B5 B10 -101.9(4) . . . . ?
B6 C1 B5 B10 39.6(3) . . . . ?
B3 C1 B5 B10 -65.7(4) . . . . ?
C3 C1 B5 B4 -113.4(4) . . . . ?
C2 C1 B5 B4 103.1(4) . . . . ?
B6 C1 B5 B4 141.5(3) . . . . ?
B3 C1 B5 B4 36.2(4) . . . . ?
B9 B4 B5 C1 -133.8(4) . . . . ?
B8 B4 B5 C1 -96.7(4) . . . . ?
B3 B4 B5 C1 -33.4(3) . . . . ?
C1 B4 B5 B6 34.2(3) . . . . ?
B9 B4 B5 B6 -99.6(4) . . . . ?
B8 B4 B5 B6 -62.5(4) . . . . ?
B3 B4 B5 B6 0.8(4) . . . . ?
C1 B4 B5 B9 133.8(4) . . . . ?
B8 B4 B5 B9 37.1(3) . . . . ?
B3 B4 B5 B9 100.4(4) . . . . ?
C1 B4 B5 B10 96.3(4) . . . . ?
B9 B4 B5 B10 -37.5(3) . . . . ?
B8 B4 B5 B10 -0.4(5) . . . . ?
B3 B4 B5 B10 62.9(4) . . . . ?
B7 C2 B6 C1 102.8(4) . . . . ?
B11 C2 B6 C1 139.4(4) . . . . ?
B3 C2 B6 C1 32.6(3) . . . . ?
C1 C2 B6 B10 -98.9(3) . . . . ?
B7 C2 B6 B10 4.0(5) . . . . ?
B11 C2 B6 B10 40.6(3) . . . . ?
B3 C2 B6 B10 -66.3(4) . . . . ?
C1 C2 B6 B5 -35.7(3) . . . . ?
B7 C2 B6 B5 67.1(4) . . . . ?
B11 C2 B6 B5 103.7(4) . . . . ?
B3 C2 B6 B5 -3.2(5) . . . . ?
C1 C2 B6 B11 -139.4(4) . . . . ?
B7 C2 B6 B11 -36.6(4) . . . . ?
B3 C2 B6 B11 -106.9(4) . . . . ?
C3 C1 B6 C2 107.1(4) . . . . ?
B4 C1 B6 C2 -101.0(4) . . . . ?
B5 C1 B6 C2 -138.4(3) . . . . ?
B3 C1 B6 C2 -32.0(3) . . . . ?
C3 C1 B6 B10 -155.3(3) . . . . ?
C2 C1 B6 B10 97.6(4) . . . . ?
B4 C1 B6 B10 -3.4(5) . . . . ?
B5 C1 B6 B10 -40.8(3) . . . . ?
B3 C1 B6 B10 65.7(4) . . . . ?
C3 C1 B6 B5 -114.5(4) . . . . ?
C2 C1 B6 B5 138.4(3) . . . . ?
B4 C1 B6 B5 37.4(3) . . . . ?
B3 C1 B6 B5 106.5(4) . . . . ?
C3 C1 B6 B11 142.1(3) . . . . ?
C2 C1 B6 B11 35.0(3) . . . . ?
B4 C1 B6 B11 -66.0(4) . . . . ?
B5 C1 B6 B11 -103.4(4) . . . . ?
B3 C1 B6 B11 3.0(5) . . . . ?
C1 B5 B6 C2 35.1(3) . . . . ?
B9 B5 B6 C2 -61.5(4) . . . . ?
B10 B5 B6 C2 -98.7(4) . . . . ?
B4 B5 B6 C2 1.3(4) . . . . ?
B9 B5 B6 C1 -96.6(4) . . . . ?
B10 B5 B6 C1 -133.8(3) . . . . ?
B4 B5 B6 C1 -33.8(3) . . . . ?
C1 B5 B6 B10 133.8(3) . . . . ?
B9 B5 B6 B10 37.2(3) . . . . ?
B4 B5 B6 B10 100.0(4) . . . . ?
C1 B5 B6 B11 96.2(4) . . . . ?
B9 B5 B6 B11 -0.3(5) . . . . ?
B10 B5 B6 B11 -37.6(3) . . . . ?
B4 B5 B6 B11 62.4(4) . . . . ?
C1 C2 B7 B12 63.9(5) . . . . ?
B11 C2 B7 B12 -40.8(3) . . . . ?
B6 C2 B7 B12 -4.3(5) . . . . ?
B3 C2 B7 B12 102.7(4) . . . . ?
C1 C2 B7 B8 1.5(5) . . . . ?
B11 C2 B7 B8 -103.2(4) . . . . ?
B6 C2 B7 B8 -66.7(5) . . . . ?
B3 C2 B7 B8 40.3(3) . . . . ?
C1 C2 B7 B11 104.7(4) . . . . ?
B6 C2 B7 B11 36.5(4) . . . . ?
B3 C2 B7 B11 143.5(4) . . . . ?
C1 C2 B7 B3 -38.8(3) . . . . ?
B11 C2 B7 B3 -143.5(4) . . . . ?
B6 C2 B7 B3 -107.0(4) . . . . ?
C1 B3 B7 C2 34.6(3) . . . . ?
B8 B3 B7 C2 133.2(4) . . . . ?
B4 B3 B7 C2 95.1(4) . . . . ?
C2 B3 B7 B12 -96.3(4) . . . . ?
C1 B3 B7 B12 -61.7(4) . . . . ?
B8 B3 B7 B12 37.0(3) . . . . ?
B4 B3 B7 B12 -1.2(5) . . . . ?
C2 B3 B7 B8 -133.2(4) . . . . ?
C1 B3 B7 B8 -98.6(4) . . . . ?
B4 B3 B7 B8 -38.1(3) . . . . ?
C2 B3 B7 B11 -32.4(3) . . . . ?
C1 B3 B7 B11 2.2(4) . . . . ?
B8 B3 B7 B11 100.9(4) . . . . ?
B4 B3 B7 B11 62.7(4) . . . . ?
C2 B3 B8 B4 -97.6(4) . . . . ?
C1 B3 B8 B4 -39.0(3) . . . . ?
B7 B3 B8 B4 -137.2(4) . . . . ?
C2 B3 B8 B7 39.6(3) . . . . ?
C1 B3 B8 B7 98.3(4) . . . . ?
B4 B3 B8 B7 137.2(4) . . . . ?
C2 B3 B8 B9 -60.4(5) . . . . ?
C1 B3 B8 B9 -1.7(5) . . . . ?
B4 B3 B8 B9 37.3(4) . . . . ?
B7 B3 B8 B9 -100.0(4) . . . . ?
C2 B3 B8 B12 2.7(5) . . . . ?
C1 B3 B8 B12 61.4(4) . . . . ?
B4 B3 B8 B12 100.4(4) . . . . ?
B7 B3 B8 B12 -36.9(3) . . . . ?
C1 B4 B8 B3 39.9(3) . . . . ?
B9 B4 B8 B3 138.2(4) . . . . ?
B5 B4 B8 B3 101.3(4) . . . . ?
C1 B4 B8 B7 1.5(5) . . . . ?
B9 B4 B8 B7 99.9(4) . . . . ?
B3 B4 B8 B7 -38.4(3) . . . . ?
B5 B4 B8 B7 62.9(4) . . . . ?
C1 B4 B8 B9 -98.4(4) . . . . ?
B3 B4 B8 B9 -138.2(4) . . . . ?
B5 B4 B8 B9 -37.0(3) . . . . ?
C1 B4 B8 B12 -61.7(4) . . . . ?
B9 B4 B8 B12 36.7(3) . . . . ?
B3 B4 B8 B12 -101.6(4) . . . . ?
B5 B4 B8 B12 -0.3(5) . . . . ?
C2 B7 B8 B3 -40.2(3) . . . . ?
B12 B7 B8 B3 -138.8(4) . . . . ?
B11 B7 B8 B3 -101.2(4) . . . . ?
C2 B7 B8 B4 -1.8(5) . . . . ?
B12 B7 B8 B4 -100.4(4) . . . . ?
B11 B7 B8 B4 -62.9(4) . . . . ?
B3 B7 B8 B4 38.4(3) . . . . ?
C2 B7 B8 B9 61.3(4) . . . . ?
B12 B7 B8 B9 -37.4(3) . . . . ?
B11 B7 B8 B9 0.2(5) . . . . ?
B3 B7 B8 B9 101.5(4) . . . . ?
C2 B7 B8 B12 98.6(4) . . . . ?
B11 B7 B8 B12 37.6(3) . . . . ?
B3 B7 B8 B12 138.8(4) . . . . ?
C1 B4 B9 B12 62.2(4) . . . . ?
B8 B4 B9 B12 -37.1(3) . . . . ?
B3 B4 B9 B12 0.0(5) . . . . ?
B5 B4 B9 B12 101.8(4) . . . . ?
C1 B4 B9 B10 -1.7(4) . . . . ?
B8 B4 B9 B10 -101.1(4) . . . . ?
B3 B4 B9 B10 -64.0(4) . . . . ?
B5 B4 B9 B10 37.8(3) . . . . ?
C1 B4 B9 B5 -39.5(3) . . . . ?
B8 B4 B9 B5 -138.9(4) . . . . ?
B3 B4 B9 B5 -101.8(4) . . . . ?
C1 B4 B9 B8 99.4(4) . . . . ?
B3 B4 B9 B8 37.1(3) . . . . ?
B5 B4 B9 B8 138.9(4) . . . . ?
C1 B5 B9 B12 -61.6(4) . . . . ?
B6 B5 B9 B12 0.2(5) . . . . ?
B10 B5 B9 B12 37.0(3) . . . . ?
B4 B5 B9 B12 -100.9(4) . . . . ?
C1 B5 B9 B4 39.3(3) . . . . ?
B6 B5 B9 B4 101.1(4) . . . . ?
B10 B5 B9 B4 137.9(4) . . . . ?
C1 B5 B9 B10 -98.6(4) . . . . ?
B6 B5 B9 B10 -36.8(3) . . . . ?
B4 B5 B9 B10 -137.9(4) . . . . ?
C1 B5 B9 B8 2.4(5) . . . . ?
B6 B5 B9 B8 64.2(4) . . . . ?
B10 B5 B9 B8 101.0(4) . . . . ?
B4 B5 B9 B8 -36.9(4) . . . . ?
B3 B8 B9 B12 101.2(4) . . . . ?
B4 B8 B9 B12 138.7(4) . . . . ?
B7 B8 B9 B12 37.5(3) . . . . ?
B3 B8 B9 B4 -37.5(4) . . . . ?
B7 B8 B9 B4 -101.2(4) . . . . ?
B12 B8 B9 B4 -138.7(4) . . . . ?
B3 B8 B9 B10 63.4(5) . . . . ?
B4 B8 B9 B10 100.9(4) . . . . ?
B7 B8 B9 B10 -0.4(5) . . . . ?
B12 B8 B9 B10 -37.8(3) . . . . ?
B3 B8 B9 B5 -0.5(5) . . . . ?
B4 B8 B9 B5 37.1(3) . . . . ?
B7 B8 B9 B5 -64.2(4) . . . . ?
B12 B8 B9 B5 -101.7(4) . . . . ?
C2 B6 B10 B11 -39.7(3) . . . . ?
C1 B6 B10 B11 -98.8(4) . . . . ?
B5 B6 B10 B11 -138.4(4) . . . . ?
C2 B6 B10 B9 61.2(4) . . . . ?
C1 B6 B10 B9 2.1(4) . . . . ?
B5 B6 B10 B9 -37.5(3) . . . . ?
B11 B6 B10 B9 100.9(4) . . . . ?
C2 B6 B10 B12 -1.9(4) . . . . ?
C1 B6 B10 B12 -61.0(4) . . . . ?
B5 B6 B10 B12 -100.6(4) . . . . ?
B11 B6 B10 B12 37.8(3) . . . . ?
C2 B6 B10 B5 98.7(3) . . . . ?
C1 B6 B10 B5 39.6(3) . . . . ?
B11 B6 B10 B5 138.4(4) . . . . ?
B12 B9 B10 B6 -101.5(4) . . . . ?
B4 B9 B10 B6 -0.2(5) . . . . ?
B5 B9 B10 B6 37.6(3) . . . . ?
B8 B9 B10 B6 -63.7(4) . . . . ?
B12 B9 B10 B11 -37.4(3) . . . . ?
B4 B9 B10 B11 63.8(4) . . . . ?
B5 B9 B10 B11 101.7(4) . . . . ?
B8 B9 B10 B11 0.4(4) . . . . ?
B4 B9 B10 B12 101.2(4) . . . . ?
B5 B9 B10 B12 139.1(3) . . . . ?
B8 B9 B10 B12 37.8(3) . . . . ?
B12 B9 B10 B5 -139.1(3) . . . . ?
B4 B9 B10 B5 -37.9(3) . . . . ?
B8 B9 B10 B5 -101.3(4) . . . . ?
C1 B5 B10 B6 -39.9(3) . . . . ?
B9 B5 B10 B6 -138.0(4) . . . . ?
B4 B5 B10 B6 -100.7(4) . . . . ?
C1 B5 B10 B11 -2.2(5) . . . . ?
B6 B5 B10 B11 37.6(3) . . . . ?
B9 B5 B10 B11 -100.4(4) . . . . ?
B4 B5 B10 B11 -63.0(4) . . . . ?
C1 B5 B10 B9 98.1(4) . . . . ?
B6 B5 B10 B9 138.0(4) . . . . ?
B4 B5 B10 B9 37.3(3) . . . . ?
C1 B5 B10 B12 61.7(4) . . . . ?
B6 B5 B10 B12 101.6(4) . . . . ?
B9 B5 B10 B12 -36.4(3) . . . . ?
B4 B5 B10 B12 0.9(4) . . . . ?
C1 C2 B11 B10 -1.6(5) . . . . ?
B7 C2 B11 B10 102.7(4) . . . . ?
B6 C2 B11 B10 -39.9(3) . . . . ?
B3 C2 B11 B10 66.8(4) . . . . ?
C1 C2 B11 B6 38.3(3) . . . . ?
B7 C2 B11 B6 142.6(4) . . . . ?
B3 C2 B11 B6 106.8(4) . . . . ?
C1 C2 B11 B7 -104.3(4) . . . . ?
B6 C2 B11 B7 -142.6(4) . . . . ?
B3 C2 B11 B7 -35.9(4) . . . . ?
C1 C2 B11 B12 -63.9(4) . . . . ?
B7 C2 B11 B12 40.4(3) . . . . ?
B6 C2 B11 B12 -102.2(4) . . . . ?
B3 C2 B11 B12 4.6(5) . . . . ?
B6 B10 B11 C2 39.8(3) . . . . ?
B9 B10 B11 C2 -61.2(4) . . . . ?
B12 B10 B11 C2 -98.2(4) . . . . ?
B5 B10 B11 C2 2.3(5) . . . . ?
B9 B10 B11 B6 -101.0(4) . . . . ?
B12 B10 B11 B6 -138.0(4) . . . . ?
B5 B10 B11 B6 -37.5(3) . . . . ?
B6 B10 B11 B7 100.7(4) . . . . ?
B9 B10 B11 B7 -0.3(4) . . . . ?
B12 B10 B11 B7 -37.3(3) . . . . ?
B5 B10 B11 B7 63.2(4) . . . . ?
B6 B10 B11 B12 138.0(4) . . . . ?
B9 B10 B11 B12 37.1(3) . . . . ?
B5 B10 B11 B12 100.6(4) . . . . ?
C1 B6 B11 C2 -34.4(3) . . . . ?
B10 B6 B11 C2 -133.5(4) . . . . ?
B5 B6 B11 C2 -95.6(4) . . . . ?
C2 B6 B11 B10 133.5(4) . . . . ?
C1 B6 B11 B10 99.1(4) . . . . ?
B5 B6 B11 B10 37.8(3) . . . . ?
C2 B6 B11 B7 32.9(3) . . . . ?
C1 B6 B11 B7 -1.4(5) . . . . ?
B10 B6 B11 B7 -100.5(4) . . . . ?
B5 B6 B11 B7 -62.7(4) . . . . ?
C2 B6 B11 B12 96.0(4) . . . . ?
C1 B6 B11 B12 61.6(4) . . . . ?
B10 B6 B11 B12 -37.5(3) . . . . ?
B5 B6 B11 B12 0.3(5) . . . . ?
B12 B7 B11 C2 133.2(4) . . . . ?
B8 B7 B11 C2 95.7(4) . . . . ?
B3 B7 B11 C2 32.6(3) . . . . ?
C2 B7 B11 B10 -95.6(4) . . . . ?
B12 B7 B11 B10 37.6(3) . . . . ?
B8 B7 B11 B10 0.0(5) . . . . ?
B3 B7 B11 B10 -63.0(4) . . . . ?
C2 B7 B11 B6 -33.1(3) . . . . ?
B12 B7 B11 B6 100.1(4) . . . . ?
B8 B7 B11 B6 62.5(4) . . . . ?
B3 B7 B11 B6 -0.5(5) . . . . ?
C2 B7 B11 B12 -133.2(4) . . . . ?
B8 B7 B11 B12 -37.5(3) . . . . ?
B3 B7 B11 B12 -100.6(4) . . . . ?
B4 B9 B12 B7 -0.7(5) . . . . ?
B10 B9 B12 B7 100.3(4) . . . . ?
B5 B9 B12 B7 63.4(4) . . . . ?
B8 B9 B12 B7 -37.7(3) . . . . ?
B4 B9 B12 B8 37.0(3) . . . . ?
B10 B9 B12 B8 137.9(4) . . . . ?
B5 B9 B12 B8 101.0(4) . . . . ?
B4 B9 B12 B10 -101.0(4) . . . . ?
B5 B9 B12 B10 -36.9(3) . . . . ?
B8 B9 B12 B10 -137.9(4) . . . . ?
B4 B9 B12 B11 -64.0(4) . . . . ?
B10 B9 B12 B11 36.9(3) . . . . ?
B5 B9 B12 B11 0.0(5) . . . . ?
B8 B9 B12 B11 -101.0(4) . . . . ?
C2 B7 B12 B9 -60.6(5) . . . . ?
B8 B7 B12 B9 37.8(3) . . . . ?
B11 B7 B12 B9 -100.5(4) . . . . ?
B3 B7 B12 B9 1.2(5) . . . . ?
C2 B7 B12 B8 -98.4(4) . . . . ?
B11 B7 B12 B8 -138.3(4) . . . . ?
B3 B7 B12 B8 -36.6(3) . . . . ?
C2 B7 B12 B10 2.8(5) . . . . ?
B8 B7 B12 B10 101.2(4) . . . . ?
B11 B7 B12 B10 -37.1(3) . . . . ?
B3 B7 B12 B10 64.5(5) . . . . ?
C2 B7 B12 B11 39.9(3) . . . . ?
B8 B7 B12 B11 138.3(4) . . . . ?
B3 B7 B12 B11 101.6(4) . . . . ?
B3 B8 B12 B9 -100.6(4) . . . . ?
B4 B8 B12 B9 -36.8(3) . . . . ?
B7 B8 B12 B9 -137.8(4) . . . . ?
B3 B8 B12 B7 37.1(3) . . . . ?
B4 B8 B12 B7 101.0(4) . . . . ?
B9 B8 B12 B7 137.8(4) . . . . ?
B3 B8 B12 B10 -63.0(4) . . . . ?
B4 B8 B12 B10 0.9(5) . . . . ?
B7 B8 B12 B10 -100.1(4) . . . . ?
B9 B8 B12 B10 37.6(3) . . . . ?
B3 B8 B12 B11 -0.2(5) . . . . ?
B4 B8 B12 B11 63.7(4) . . . . ?
B7 B8 B12 B11 -37.3(3) . . . . ?
B9 B8 B12 B11 100.5(4) . . . . ?
B6 B10 B12 B9 100.4(4) . . . . ?
B11 B10 B12 B9 138.3(4) . . . . ?
B5 B10 B12 B9 36.6(3) . . . . ?
B6 B10 B12 B7 -0.6(5) . . . . ?
B11 B10 B12 B7 37.3(4) . . . . ?
B9 B10 B12 B7 -101.0(4) . . . . ?
B5 B10 B12 B7 -64.4(5) . . . . ?
B6 B10 B12 B8 62.7(4) . . . . ?
B11 B10 B12 B8 100.6(4) . . . . ?
B9 B10 B12 B8 -37.7(3) . . . . ?
B5 B10 B12 B8 -1.1(5) . . . . ?
B6 B10 B12 B11 -37.9(3) . . . . ?
B9 B10 B12 B11 -138.3(4) . . . . ?
B5 B10 B12 B11 -101.7(4) . . . . ?
C2 B11 B12 B9 61.1(4) . . . . ?
B10 B11 B12 B9 -37.2(3) . . . . ?
B6 B11 B12 B9 -0.2(5) . . . . ?
B7 B11 B12 B9 100.9(4) . . . . ?
C2 B11 B12 B7 -39.8(3) . . . . ?
B10 B11 B12 B7 -138.1(4) . . . . ?
B6 B11 B12 B7 -101.1(4) . . . . ?
C2 B11 B12 B8 -2.5(4) . . . . ?
B10 B11 B12 B8 -100.8(4) . . . . ?
B6 B11 B12 B8 -63.8(4) . . . . ?
B7 B11 B12 B8 37.3(3) . . . . ?
C2 B11 B12 B10 98.3(4) . . . . ?
B6 B11 B12 B10 37.0(3) . . . . ?
B7 B11 B12 B10 138.1(4) . . . . ?
C5 B13 B14 C4 -36.5(3) . . . . ?
B18 B13 B14 C4 -134.3(4) . . . . ?
B17 B13 B14 C4 -97.1(4) . . . . ?
C5 B13 B14 B18 97.8(4) . . . . ?
C4 B13 B14 B18 134.3(4) . . . . ?
B17 B13 B14 B18 37.2(3) . . . . ?
C5 B13 B14 B19 60.6(4) . . . . ?
C4 B13 B14 B19 97.1(4) . . . . ?
B18 B13 B14 B19 -37.2(3) . . . . ?
B17 B13 B14 B19 0.0(5) . . . . ?
C5 B13 B14 B15 -3.2(4) . . . . ?
C4 B13 B14 B15 33.3(3) . . . . ?
B18 B13 B14 B15 -101.0(4) . . . . ?
B17 B13 B14 B15 -63.8(4) . . . . ?
B13 B14 B15 C4 -33.5(3) . . . . ?
B18 B14 B15 C4 -97.0(4) . . . . ?
B19 B14 B15 C4 -134.3(3) . . . . ?
C4 B14 B15 B20 97.1(4) . . . . ?
B13 B14 B15 B20 63.5(4) . . . . ?
B18 B14 B15 B20 0.1(5) . . . . ?
B19 B14 B15 B20 -37.2(3) . . . . ?
C4 B14 B15 B19 134.3(3) . . . . ?
B13 B14 B15 B19 100.8(4) . . . . ?
B18 B14 B15 B19 37.3(3) . . . . ?
C4 B14 B15 B16 34.2(3) . . . . ?
B13 B14 B15 B16 0.7(4) . . . . ?
B18 B14 B15 B16 -62.8(4) . . . . ?
B19 B14 B15 B16 -100.1(4) . . . . ?
C4 B15 B16 C5 36.3(3) . . . . ?
B14 B15 B16 C5 2.1(4) . . . . ?
B20 B15 B16 C5 -98.6(4) . . . . ?
B19 B15 B16 C5 -61.1(4) . . . . ?
B14 B15 B16 C4 -34.1(3) . . . . ?
B20 B15 B16 C4 -134.8(4) . . . . ?
B19 B15 B16 C4 -97.3(4) . . . . ?
C4 B15 B16 B20 134.8(4) . . . . ?
B14 B15 B16 B20 100.7(4) . . . . ?
B19 B15 B16 B20 37.5(3) . . . . ?
C4 B15 B16 B21 96.7(4) . . . . ?
B14 B15 B16 B21 62.6(4) . . . . ?
B20 B15 B16 B21 -38.1(3) . . . . ?
B19 B15 B16 B21 -0.6(5) . . . . ?
C4 B13 B17 C5 34.1(3) . . . . ?
B18 B13 B17 C5 133.1(4) . . . . ?
B14 B13 B17 C5 95.8(4) . . . . ?
C5 B13 B17 B22 -95.5(4) . . . . ?
C4 B13 B17 B22 -61.4(4) . . . . ?
B18 B13 B17 B22 37.6(3) . . . . ?
B14 B13 B17 B22 0.3(5) . . . . ?
C5 B13 B17 B18 -133.1(4) . . . . ?
C4 B13 B17 B18 -99.0(4) . . . . ?
B14 B13 B17 B18 -37.3(3) . . . . ?
C5 B13 B17 B21 -32.4(3) . . . . ?
C4 B13 B17 B21 1.7(5) . . . . ?
B18 B13 B17 B21 100.7(4) . . . . ?
B14 B13 B17 B21 63.4(4) . . . . ?
C5 B13 B18 B19 -61.3(4) . . . . ?
C4 B13 B18 B19 -2.1(5) . . . . ?
B14 B13 B18 B19 37.3(3) . . . . ?
B17 B13 B18 B19 -100.9(4) . . . . ?
C5 B13 B18 B17 39.6(3) . . . . ?
C4 B13 B18 B17 98.8(4) . . . . ?
B14 B13 B18 B17 138.2(4) . . . . ?
C5 B13 B18 B14 -98.6(3) . . . . ?
C4 B13 B18 B14 -39.4(3) . . . . ?
B17 B13 B18 B14 -138.2(4) . . . . ?
C5 B13 B18 B22 2.3(4) . . . . ?
C4 B13 B18 B22 61.5(4) . . . . ?
B14 B13 B18 B22 100.9(4) . . . . ?
B17 B13 B18 B22 -37.3(3) . . . . ?
C5 B17 B18 B19 60.9(4) . . . . ?
B22 B17 B18 B19 -37.1(3) . . . . ?
B13 B17 B18 B19 101.0(4) . . . . ?
B21 B17 B18 B19 0.1(4) . . . . ?
C5 B17 B18 B13 -40.1(3) . . . . ?
B22 B17 B18 B13 -138.1(4) . . . . ?
B21 B17 B18 B13 -100.9(4) . . . . ?
C5 B17 B18 B14 -2.7(5) . . . . ?
B22 B17 B18 B14 -100.7(4) . . . . ?
B13 B17 B18 B14 37.4(3) . . . . ?
B21 B17 B18 B14 -63.5(4) . . . . ?
C5 B17 B18 B22 98.0(4) . . . . ?
B13 B17 B18 B22 138.1(4) . . . . ?
B21 B17 B18 B22 37.3(3) . . . . ?
C4 B14 B18 B19 -98.8(4) . . . . ?
B13 B14 B18 B19 -138.3(4) . . . . ?
B15 B14 B18 B19 -37.5(3) . . . . ?
C4 B14 B18 B13 39.5(3) . . . . ?
B19 B14 B18 B13 138.3(4) . . . . ?
B15 B14 B18 B13 100.8(4) . . . . ?
C4 B14 B18 B17 1.9(5) . . . . ?
B13 B14 B18 B17 -37.6(4) . . . . ?
B19 B14 B18 B17 100.7(4) . . . . ?
B15 B14 B18 B17 63.2(5) . . . . ?
C4 B14 B18 B22 -61.4(4) . . . . ?
B13 B14 B18 B22 -100.9(4) . . . . ?
B19 B14 B18 B22 37.4(4) . . . . ?
B15 B14 B18 B22 -0.1(5) . . . . ?
B13 B18 B19 B14 -37.3(3) . . . . ?
B17 B18 B19 B14 -101.2(4) . . . . ?
B22 B18 B19 B14 -138.2(4) . . . . ?
B13 B18 B19 B22 100.9(4) . . . . ?
B17 B18 B19 B22 37.0(3) . . . . ?
B14 B18 B19 B22 138.2(4) . . . . ?
B13 B18 B19 B15 0.0(5) . . . . ?
B17 B18 B19 B15 -63.9(4) . . . . ?
B14 B18 B19 B15 37.3(3) . . . . ?
B22 B18 B19 B15 -100.9(4) . . . . ?
B13 B18 B19 B20 63.3(4) . . . . ?
B17 B18 B19 B20 -0.6(5) . . . . ?
B14 B18 B19 B20 100.6(4) . . . . ?
B22 B18 B19 B20 -37.6(3) . . . . ?
C4 B14 B19 B18 99.1(4) . . . . ?
B13 B14 B19 B18 37.2(3) . . . . ?
B15 B14 B19 B18 138.2(4) . . . . ?
C4 B14 B19 B22 61.5(4) . . . . ?
B13 B14 B19 B22 -0.3(5) . . . . ?
B18 B14 B19 B22 -37.6(4) . . . . ?
B15 B14 B19 B22 100.7(4) . . . . ?
C4 B14 B19 B15 -39.2(3) . . . . ?
B13 B14 B19 B15 -101.0(4) . . . . ?
B18 B14 B19 B15 -138.2(4) . . . . ?
C4 B14 B19 B20 -2.3(5) . . . . ?
B13 B14 B19 B20 -64.1(4) . . . . ?
B18 B14 B19 B20 -101.3(4) . . . . ?
B15 B14 B19 B20 36.9(3) . . . . ?
C4 B15 B19 B18 2.1(4) . . . . ?
B14 B15 B19 B18 -37.4(3) . . . . ?
B20 B15 B19 B18 101.3(4) . . . . ?
B16 B15 B19 B18 64.2(4) . . . . ?
C4 B15 B19 B14 39.5(3) . . . . ?
B20 B15 B19 B14 138.6(4) . . . . ?
B16 B15 B19 B14 101.6(4) . . . . ?
C4 B15 B19 B22 -61.7(4) . . . . ?
B14 B15 B19 B22 -101.1(4) . . . . ?
B20 B15 B19 B22 37.5(4) . . . . ?
B16 B15 B19 B22 0.4(5) . . . . ?
C4 B15 B19 B20 -99.1(4) . . . . ?
B14 B15 B19 B20 -138.6(4) . . . . ?
B16 B15 B19 B20 -37.1(3) . . . . ?
C5 B16 B20 B21 -39.6(3) . . . . ?
C4 B16 B20 B21 -98.8(4) . . . . ?
B15 B16 B20 B21 -137.4(4) . . . . ?
C5 B16 B20 B15 97.8(3) . . . . ?
C4 B16 B20 B15 38.6(3) . . . . ?
B21 B16 B20 B15 137.4(4) . . . . ?
C5 B16 B20 B22 -2.6(4) . . . . ?
C4 B16 B20 B22 -61.8(4) . . . . ?
B21 B16 B20 B22 37.0(3) . . . . ?
B15 B16 B20 B22 -100.4(4) . . . . ?
C5 B16 B20 B19 60.3(4) . . . . ?
C4 B16 B20 B19 1.2(5) . . . . ?
B21 B16 B20 B19 100.0(4) . . . . ?
B15 B16 B20 B19 -37.4(3) . . . . ?
C4 B15 B20 B16 -39.2(3) . . . . ?
B14 B15 B20 B16 -101.1(4) . . . . ?
B19 B15 B20 B16 -138.1(4) . . . . ?
C4 B15 B20 B21 -0.9(5) . . . . ?
B14 B15 B20 B21 -62.8(4) . . . . ?
B19 B15 B20 B21 -99.8(4) . . . . ?
B16 B15 B20 B21 38.3(3) . . . . ?
C4 B15 B20 B22 61.8(4) . . . . ?
B14 B15 B20 B22 -0.1(5) . . . . ?
B19 B15 B20 B22 -37.1(4) . . . . ?
B16 B15 B20 B22 101.1(4) . . . . ?
C4 B15 B20 B19 98.9(4) . . . . ?
B14 B15 B20 B19 37.0(3) . . . . ?
B16 B15 B20 B19 138.1(4) . . . . ?
B18 B19 B20 B16 -62.9(4) . . . . ?
B14 B19 B20 B16 0.7(5) . . . . ?
B22 B19 B20 B16 -100.5(4) . . . . ?
B15 B19 B20 B16 37.7(3) . . . . ?
B18 B19 B20 B21 0.8(4) . . . . ?
B14 B19 B20 B21 64.4(4) . . . . ?
B22 B19 B20 B21 -36.8(3) . . . . ?
B15 B19 B20 B21 101.4(4) . . . . ?
B18 B19 B20 B15 -100.6(4) . . . . ?
B14 B19 B20 B15 -37.0(3) . . . . ?
B22 B19 B20 B15 -138.2(4) . . . . ?
B18 B19 B20 B22 37.6(3) . . . . ?
B14 B19 B20 B22 101.2(4) . . . . ?
B15 B19 B20 B22 138.2(4) . . . . ?
B16 B20 B21 C5 39.9(3) . . . . ?
B15 B20 B21 C5 1.7(5) . . . . ?
B22 B20 B21 C5 -98.3(4) . . . . ?
B19 B20 B21 C5 -61.5(4) . . . . ?
B16 B20 B21 B22 138.3(4) . . . . ?
B15 B20 B21 B22 100.0(4) . . . . ?
B19 B20 B21 B22 36.8(3) . . . . ?
B15 B20 B21 B16 -38.3(3) . . . . ?
B22 B20 B21 B16 -138.3(4) . . . . ?
B19 B20 B21 B16 -101.5(4) . . . . ?
B16 B20 B21 B17 100.7(4) . . . . ?
B15 B20 B21 B17 62.4(4) . . . . ?
B22 B20 B21 B17 -37.6(3) . . . . ?
B19 B20 B21 B17 -0.8(4) . . . . ?
C4 B16 B21 C5 -34.2(3) . . . . ?
B20 B16 B21 C5 -133.2(4) . . . . ?
B15 B16 B21 C5 -95.1(4) . . . . ?
C5 B16 B21 B22 95.6(4) . . . . ?
C4 B16 B21 B22 61.4(4) . . . . ?
B20 B16 B21 B22 -37.6(4) . . . . ?
B15 B16 B21 B22 0.5(5) . . . . ?
C5 B16 B21 B20 133.2(4) . . . . ?
C4 B16 B21 B20 99.0(4) . . . . ?
B15 B16 B21 B20 38.2(3) . . . . ?
C5 B16 B21 B17 32.3(3) . . . . ?
C4 B16 B21 B17 -1.9(5) . . . . ?
B20 B16 B21 B17 -100.9(4) . . . . ?
B15 B16 B21 B17 -62.7(4) . . . . ?
B22 B17 B21 C5 133.4(4) . . . . ?
B18 B17 B21 C5 95.9(4) . . . . ?
B13 B17 B21 C5 32.6(3) . . . . ?
C5 B17 B21 B22 -133.4(4) . . . . ?
B18 B17 B21 B22 -37.6(3) . . . . ?
B13 B17 B21 B22 -100.8(4) . . . . ?
C5 B17 B21 B20 -95.5(4) . . . . ?
B22 B17 B21 B20 38.0(3) . . . . ?
B18 B17 B21 B20 0.4(4) . . . . ?
B13 B17 B21 B20 -62.8(4) . . . . ?
C5 B17 B21 B16 -32.5(3) . . . . ?
B22 B17 B21 B16 100.9(4) . . . . ?
B18 B17 B21 B16 63.3(4) . . . . ?
B13 B17 B21 B16 0.1(5) . . . . ?
C5 B21 B22 B17 -39.5(3) . . . . ?
B20 B21 B22 B17 -137.9(4) . . . . ?
B16 B21 B22 B17 -100.8(4) . . . . ?
C5 B21 B22 B19 61.0(5) . . . . ?
B20 B21 B22 B19 -37.4(4) . . . . ?
B16 B21 B22 B19 -0.3(5) . . . . ?
B17 B21 B22 B19 100.5(4) . . . . ?
C5 B21 B22 B18 -2.1(5) . . . . ?
B20 B21 B22 B18 -100.5(4) . . . . ?
B16 B21 B22 B18 -63.4(5) . . . . ?
B17 B21 B22 B18 37.4(3) . . . . ?
C5 B21 B22 B20 98.4(4) . . . . ?
B16 B21 B22 B20 37.1(3) . . . . ?
B17 B21 B22 B20 137.9(4) . . . . ?
C5 B17 B22 B21 39.5(3) . . . . ?
B18 B17 B22 B21 138.2(4) . . . . ?
B13 B17 B22 B21 100.8(4) . . . . ?
C5 B17 B22 B19 -61.8(4) . . . . ?
B18 B17 B22 B19 36.8(3) . . . . ?
B13 B17 B22 B19 -0.5(5) . . . . ?
B21 B17 B22 B19 -101.3(4) . . . . ?
C5 B17 B22 B18 -98.7(4) . . . . ?
B13 B17 B22 B18 -37.3(3) . . . . ?
B21 B17 B22 B18 -138.2(4) . . . . ?
C5 B17 B22 B20 1.9(5) . . . . ?
B18 B17 B22 B20 100.5(4) . . . . ?
B13 B17 B22 B20 63.2(5) . . . . ?
B21 B17 B22 B20 -37.6(3) . . . . ?
B18 B19 B22 B21 -101.0(4) . . . . ?
B14 B19 B22 B21 -63.5(5) . . . . ?
B15 B19 B22 B21 -0.1(5) . . . . ?
B20 B19 B22 B21 37.2(4) . . . . ?
B18 B19 B22 B17 -36.9(3) . . . . ?
B14 B19 B22 B17 0.5(5) . . . . ?
B15 B19 B22 B17 63.9(5) . . . . ?
B20 B19 B22 B17 101.2(4) . . . . ?
B14 B19 B22 B18 37.5(3) . . . . ?
B15 B19 B22 B18 100.9(4) . . . . ?
B20 B19 B22 B18 138.2(4) . . . . ?
B18 B19 B22 B20 -138.2(4) . . . . ?
B14 B19 B22 B20 -100.7(4) . . . . ?
B15 B19 B22 B20 -37.3(3) . . . . ?
B19 B18 B22 B21 100.8(4) . . . . ?
B13 B18 B22 B21 -0.1(5) . . . . ?
B17 B18 B22 B21 -37.7(3) . . . . ?
B14 B18 B22 B21 63.4(5) . . . . ?
B19 B18 B22 B17 138.5(4) . . . . ?
B13 B18 B22 B17 37.6(3) . . . . ?
B14 B18 B22 B17 101.1(4) . . . . ?
B13 B18 B22 B19 -100.9(4) . . . . ?
B17 B18 B22 B19 -138.5(4) . . . . ?
B14 B18 B22 B19 -37.4(3) . . . . ?
B19 B18 B22 B20 37.5(4) . . . . ?
B13 B18 B22 B20 -63.4(5) . . . . ?
B17 B18 B22 B20 -101.1(4) . . . . ?
B14 B18 B22 B20 0.0(5) . . . . ?
B16 B20 B22 B21 -37.4(3) . . . . ?
B15 B20 B22 B21 -101.2(4) . . . . ?
B19 B20 B22 B21 -138.4(4) . . . . ?
B16 B20 B22 B17 0.5(5) . . . . ?
B21 B20 B22 B17 37.9(3) . . . . ?
B15 B20 B22 B17 -63.3(5) . . . . ?
B19 B20 B22 B17 -100.5(4) . . . . ?
B16 B20 B22 B19 101.0(4) . . . . ?
B21 B20 B22 B19 138.4(4) . . . . ?
B15 B20 B22 B19 37.2(3) . . . . ?
B16 B20 B22 B18 63.8(5) . . . . ?
B21 B20 B22 B18 101.2(4) . . . . ?
B15 B20 B22 B18 0.0(5) . . . . ?
B19 B20 B22 B18 -37.2(3) . . . . ?
C2 C1 C3 S1 41.7(5) . . . . ?
B4 C1 C3 S1 -176.6(3) . . . . ?
B5 C1 C3 S1 -99.8(4) . . . . ?
B6 C1 C3 S1 -27.5(5) . . . . ?
B3 C1 C3 S1 110.9(4) . . . . ?
C2 C1 C3 S2 -140.0(3) . . . . ?
B4 C1 C3 S2 1.7(5) . . . . ?
B5 C1 C3 S2 78.5(5) . . . . ?
B6 C1 C3 S2 150.9(3) . . . . ?
B3 C1 C3 S2 -70.8(4) . . . . ?
Ir1 S1 C3 C1 177.5(3) . . . . ?
Ir1 S1 C3 S2 -0.97(19) . . . . ?
Ir1 S2 C3 C1 -177.5(3) . . . . ?
Ir1 S2 C3 S1 0.96(19) . . . . ?
B14 B15 C4 C6 -113.5(4) . . . . ?
B20 B15 C4 C6 144.0(4) . . . . ?
B19 B15 C4 C6 -153.3(4) . . . . ?
B16 B15 C4 C6 104.8(4) . . . . ?
B14 B15 C4 C5 102.3(3) . . . . ?
B20 B15 C4 C5 -0.2(4) . . . . ?
B19 B15 C4 C5 62.5(4) . . . . ?
B16 B15 C4 C5 -39.4(3) . . . . ?
B20 B15 C4 B14 -102.5(4) . . . . ?
B19 B15 C4 B14 -39.8(3) . . . . ?
B16 B15 C4 B14 -141.7(3) . . . . ?
B14 B15 C4 B13 36.1(3) . . . . ?
B20 B15 C4 B13 -66.4(4) . . . . ?
B19 B15 C4 B13 -3.6(4) . . . . ?
B16 B15 C4 B13 -105.6(4) . . . . ?
B14 B15 C4 B16 141.7(3) . . . . ?
B20 B15 C4 B16 39.2(3) . . . . ?
B19 B15 C4 B16 101.9(4) . . . . ?
B13 B14 C4 C6 -103.7(4) . . . . ?
B18 B14 C4 C6 -143.6(4) . . . . ?
B19 B14 C4 C6 154.1(4) . . . . ?
B15 B14 C4 C6 114.0(4) . . . . ?
B13 B14 C4 C5 39.6(3) . . . . ?
B18 B14 C4 C5 -0.3(4) . . . . ?
B19 B14 C4 C5 -62.6(4) . . . . ?
B15 B14 C4 C5 -102.6(3) . . . . ?
B13 B14 C4 B15 142.2(3) . . . . ?
B18 B14 C4 B15 102.3(4) . . . . ?
B19 B14 C4 B15 40.1(3) . . . . ?
B18 B14 C4 B13 -39.9(3) . . . . ?
B19 B14 C4 B13 -102.2(4) . . . . ?
B15 B14 C4 B13 -142.2(3) . . . . ?
B13 B14 C4 B16 105.4(4) . . . . ?
B18 B14 C4 B16 65.5(4) . . . . ?
B19 B14 C4 B16 3.2(5) . . . . ?
B15 B14 C4 B16 -36.9(3) . . . . ?
C5 B13 C4 C6 -107.4(4) . . . . ?
B18 B13 C4 C6 155.9(3) . . . . ?
B14 B13 C4 C6 115.9(4) . . . . ?
B17 B13 C4 C6 -141.9(4) . . . . ?
B18 B13 C4 C5 -96.7(4) . . . . ?
B14 B13 C4 C5 -136.6(3) . . . . ?
B17 B13 C4 C5 -34.5(3) . . . . ?
C5 B13 C4 B15 100.3(4) . . . . ?
B18 B13 C4 B15 3.6(4) . . . . ?
B14 B13 C4 B15 -36.3(3) . . . . ?
B17 B13 C4 B15 65.8(4) . . . . ?
C5 B13 C4 B14 136.6(3) . . . . ?
B18 B13 C4 B14 40.0(3) . . . . ?
B17 B13 C4 B14 102.1(4) . . . . ?
C5 B13 C4 B16 31.4(3) . . . . ?
B18 B13 C4 B16 -65.3(4) . . . . ?
B14 B13 C4 B16 -105.3(4) . . . . ?
B17 B13 C4 B16 -3.1(5) . . . . ?
C5 B16 C4 C6 107.0(4) . . . . ?
B20 B16 C4 C6 -155.9(3) . . . . ?
B21 B16 C4 C6 141.7(4) . . . . ?
B15 B16 C4 C6 -116.2(4) . . . . ?
B20 B16 C4 C5 97.1(4) . . . . ?
B21 B16 C4 C5 34.7(3) . . . . ?
B15 B16 C4 C5 136.8(3) . . . . ?
C5 B16 C4 B15 -136.8(3) . . . . ?
B20 B16 C4 B15 -39.6(3) . . . . ?
B21 B16 C4 B15 -102.1(4) . . . . ?
C5 B16 C4 B14 -99.9(4) . . . . ?
B20 B16 C4 B14 -2.8(4) . . . . ?
B21 B16 C4 B14 -65.3(4) . . . . ?
B15 B16 C4 B14 36.9(3) . . . . ?
C5 B16 C4 B13 -31.5(3) . . . . ?
B20 B16 C4 B13 65.7(4) . . . . ?
B21 B16 C4 B13 3.2(5) . . . . ?
B15 B16 C4 B13 105.3(4) . . . . ?
C6 C4 C5 B21 -145.8(4) . . . . ?
B15 C4 C5 B21 1.3(5) . . . . ?
B14 C4 C5 B21 68.0(4) . . . . ?
B13 C4 C5 B21 108.1(4) . . . . ?
B16 C4 C5 B21 -38.8(3) . . . . ?
C6 C4 C5 B17 144.7(4) . . . . ?
B15 C4 C5 B17 -68.2(4) . . . . ?
B14 C4 C5 B17 -1.5(5) . . . . ?
B13 C4 C5 B17 38.5(4) . . . . ?
B16 C4 C5 B17 -108.4(4) . . . . ?
C6 C4 C5 B16 -106.9(4) . . . . ?
B15 C4 C5 B16 40.2(3) . . . . ?
B14 C4 C5 B16 106.9(4) . . . . ?
B13 C4 C5 B16 146.9(3) . . . . ?
C6 C4 C5 B13 106.2(4) . . . . ?
B15 C4 C5 B13 -106.7(4) . . . . ?
B14 C4 C5 B13 -40.0(3) . . . . ?
B16 C4 C5 B13 -146.9(3) . . . . ?
B22 B21 C5 C4 -64.6(4) . . . . ?
B20 B21 C5 C4 -1.9(5) . . . . ?
B16 B21 C5 C4 38.4(3) . . . . ?
B17 B21 C5 C4 -104.9(4) . . . . ?
B22 B21 C5 B17 40.3(3) . . . . ?
B20 B21 C5 B17 103.0(4) . . . . ?
B16 B21 C5 B17 143.3(4) . . . . ?
B22 B21 C5 B16 -103.0(4) . . . . ?
B20 B21 C5 B16 -40.3(3) . . . . ?
B17 B21 C5 B16 -143.3(4) . . . . ?
B22 B21 C5 B13 3.9(5) . . . . ?
B20 B21 C5 B13 66.6(4) . . . . ?
B16 B21 C5 B13 106.9(4) . . . . ?
B17 B21 C5 B13 -36.4(4) . . . . ?
B22 B17 C5 C4 65.1(4) . . . . ?
B18 B17 C5 C4 2.6(5) . . . . ?
B13 B17 C5 C4 -37.9(3) . . . . ?
B21 B17 C5 C4 105.3(4) . . . . ?
B22 B17 C5 B21 -40.2(3) . . . . ?
B18 B17 C5 B21 -102.6(4) . . . . ?
B13 B17 C5 B21 -143.2(4) . . . . ?
B22 B17 C5 B16 -3.9(5) . . . . ?
B18 B17 C5 B16 -66.3(4) . . . . ?
B13 B17 C5 B16 -106.9(4) . . . . ?
B21 B17 C5 B16 36.3(4) . . . . ?
B22 B17 C5 B13 103.0(4) . . . . ?
B18 B17 C5 B13 40.6(3) . . . . ?
B21 B17 C5 B13 143.2(4) . . . . ?
B20 B16 C5 C4 -99.0(3) . . . . ?
B21 B16 C5 C4 -139.6(4) . . . . ?
B15 B16 C5 C4 -36.8(3) . . . . ?
C4 B16 C5 B21 139.6(4) . . . . ?
B20 B16 C5 B21 40.6(3) . . . . ?
B15 B16 C5 B21 102.9(4) . . . . ?
C4 B16 C5 B17 103.2(4) . . . . ?
B20 B16 C5 B17 4.1(5) . . . . ?
B21 B16 C5 B17 -36.5(4) . . . . ?
B15 B16 C5 B17 66.4(4) . . . . ?
C4 B16 C5 B13 32.2(3) . . . . ?
B20 B16 C5 B13 -66.8(4) . . . . ?
B21 B16 C5 B13 -107.4(4) . . . . ?
B15 B16 C5 B13 -4.6(4) . . . . ?
B18 B13 C5 C4 99.4(3) . . . . ?
B14 B13 C5 C4 37.3(3) . . . . ?
B17 B13 C5 C4 139.9(4) . . . . ?
C4 B13 C5 B21 -103.3(4) . . . . ?
B18 B13 C5 B21 -3.9(5) . . . . ?
B14 B13 C5 B21 -66.0(4) . . . . ?
B17 B13 C5 B21 36.5(4) . . . . ?
C4 B13 C5 B17 -139.9(4) . . . . ?
B18 B13 C5 B17 -40.5(3) . . . . ?
B14 B13 C5 B17 -102.5(4) . . . . ?
C4 B13 C5 B16 -32.4(3) . . . . ?
B18 B13 C5 B16 67.0(4) . . . . ?
B14 B13 C5 B16 5.0(5) . . . . ?
B17 B13 C5 B16 107.5(4) . . . . ?
C5 C4 C6 S4 10.8(5) . . . . ?
B15 C4 C6 S4 -131.2(3) . . . . ?
B14 C4 C6 S4 151.8(3) . . . . ?
B13 C4 C6 S4 79.7(4) . . . . ?
B16 C4 C6 S4 -58.0(4) . . . . ?
C5 C4 C6 S3 -167.4(3) . . . . ?
B15 C4 C6 S3 50.6(4) . . . . ?
B14 C4 C6 S3 -26.3(5) . . . . ?
B13 C4 C6 S3 -98.5(4) . . . . ?
B16 C4 C6 S3 123.9(3) . . . . ?
Ir1 S3 C6 C4 170.4(2) . . . . ?
Ir1 S3 C6 S4 -7.6(3) . . . . ?
C11 C7 C8 C9 -0.3(4) . . . . ?
C12 C7 C8 C9 -173.6(4) . . . . ?
Ir1 C7 C8 C9 61.3(3) . . . . ?
C11 C7 C8 C13 175.5(4) . . . . ?
C12 C7 C8 C13 2.2(6) . . . . ?
Ir1 C7 C8 C13 -122.9(4) . . . . ?
C11 C7 C8 Ir1 -61.6(3) . . . . ?
C12 C7 C8 Ir1 125.1(4) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C13 C8 C9 C10 -176.8(4) . . . . ?
Ir1 C8 C9 C10 60.0(3) . . . . ?
C7 C8 C9 C14 176.5(4) . . . . ?
C13 C8 C9 C14 0.7(7) . . . . ?
Ir1 C8 C9 C14 -122.5(4) . . . . ?
C7 C8 C9 Ir1 -61.0(3) . . . . ?
C13 C8 C9 Ir1 123.2(4) . . . . ?
C8 C9 C10 C11 1.9(4) . . . . ?
C14 C9 C10 C11 -175.7(4) . . . . ?
Ir1 C9 C10 C11 62.9(3) . . . . ?
C8 C9 C10 C15 177.0(4) . . . . ?
C14 C9 C10 C15 -0.6(6) . . . . ?
Ir1 C9 C10 C15 -122.0(4) . . . . ?
C8 C9 C10 Ir1 -60.9(3) . . . . ?
C14 C9 C10 Ir1 121.5(4) . . . . ?
C8 C7 C11 C10 1.5(4) . . . . ?
C12 C7 C11 C10 174.6(4) . . . . ?
Ir1 C7 C11 C10 -60.3(3) . . . . ?
C8 C7 C11 C16 -179.5(4) . . . . ?
C12 C7 C11 C16 -6.4(6) . . . . ?
Ir1 C7 C11 C16 118.7(4) . . . . ?
C8 C7 C11 Ir1 61.7(3) . . . . ?
C12 C7 C11 Ir1 -125.1(4) . . . . ?
C9 C10 C11 C7 -2.1(4) . . . . ?
C15 C10 C11 C7 -177.1(4) . . . . ?
Ir1 C10 C11 C7 60.9(3) . . . . ?
C9 C10 C11 C16 178.9(4) . . . . ?
C15 C10 C11 C16 3.9(6) . . . . ?
Ir1 C10 C11 C16 -118.1(4) . . . . ?
C9 C10 C11 Ir1 -63.0(3) . . . . ?
C15 C10 C11 Ir1 122.0(4) . . . . ?

_refine_diff_density_max         3.392
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_mo_200601a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2042334'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H14 B10 S2'
_chemical_formula_weight         234.37

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.7430(5)
_cell_length_b                   13.4145(8)
_cell_length_c                   13.9386(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.698(3)
_cell_angle_gamma                90
_cell_volume                     1238.89(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2051
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.383
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9993
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         27.113
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2725
_reflns_number_gt                1963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.2600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2725
_refine_ls_number_parameters     150
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53711(10) 0.26026(4) 0.59057(5) 0.03438(19) Uani 1 1 d . . . . .
S2 S 0.13858(10) 0.34415(4) 0.49836(5) 0.0376(2) Uani 1 1 d . . . . .
C1 C 0.3818(3) 0.42039(15) 0.66340(16) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.2048(3) 0.50247(16) 0.66750(18) 0.0282(5) Uani 1 1 d D . . . .
H2 H 0.088(3) 0.4939(17) 0.6185(15) 0.028(6) Uiso 1 1 d D . . . .
B3 B 0.2376(4) 0.4097(2) 0.7531(2) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.128589 0.347747 0.758062 0.035 Uiso 1 1 calc R U . . .
B4 B 0.5043(4) 0.39226(19) 0.7787(2) 0.0277(6) Uani 1 1 d . . . . .
H4 H 0.572607 0.317922 0.801601 0.033 Uiso 1 1 calc R U . . .
B5 B 0.6145(4) 0.47296(18) 0.7022(2) 0.0256(6) Uani 1 1 d . . . . .
H5 H 0.754941 0.451490 0.675155 0.031 Uiso 1 1 calc R U . . .
B6 B 0.4163(4) 0.54154(18) 0.6279(2) 0.0271(6) Uani 1 1 d . . . . .
H6 H 0.423164 0.564932 0.551423 0.033 Uiso 1 1 calc R U . . .
B7 B 0.2986(4) 0.6152(2) 0.7057(2) 0.0347(7) Uani 1 1 d . . . . .
H7 H 0.227885 0.688533 0.680585 0.042 Uiso 1 1 calc R U . . .
B8 B 0.1891(4) 0.5346(2) 0.7826(2) 0.0367(7) Uani 1 1 d . . . . .
H8 H 0.046669 0.555080 0.808350 0.044 Uiso 1 1 calc R U . . .
B9 B 0.3849(5) 0.4664(2) 0.8563(2) 0.0336(7) Uani 1 1 d . . . . .
H9 H 0.374487 0.441615 0.931945 0.040 Uiso 1 1 calc R U . . .
B10 B 0.6165(4) 0.50633(19) 0.8251(2) 0.0278(6) Uani 1 1 d . . . . .
H10 H 0.759869 0.508071 0.880572 0.033 Uiso 1 1 calc R U . . .
B11 B 0.5629(4) 0.59796(19) 0.7319(2) 0.0282(6) Uani 1 1 d . . . . .
H11 H 0.670251 0.660105 0.724992 0.034 Uiso 1 1 calc R U . . .
B12 B 0.4228(4) 0.5946(2) 0.8276(2) 0.0328(7) Uani 1 1 d . . . . .
H12 H 0.437325 0.654647 0.884289 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3421(3) 0.34412(14) 0.58184(17) 0.0248(5) Uani 1 1 d . . . . .
C4 C 0.4550(5) 0.18074(19) 0.4878(2) 0.0442(7) Uani 1 1 d . . . . .
H4A H 0.326124 0.149782 0.493634 0.066 Uiso 1 1 calc R U . . .
H4B H 0.556180 0.128724 0.485797 0.066 Uiso 1 1 calc R U . . .
H4C H 0.437647 0.220184 0.427618 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.718(2) . ?
S1 C4 1.790(3) . ?
S2 C3 1.626(2) . ?
C1 C3 1.516(3) . ?
C1 C2 1.633(3) . ?
C1 B4 1.707(3) . ?
C1 B5 1.714(3) . ?
C1 B3 1.726(4) . ?
C1 B6 1.727(3) . ?
C2 B8 1.684(4) . ?
C2 B7 1.687(3) . ?
C2 B6 1.705(4) . ?
C2 B3 1.710(4) . ?
C2 H2 0.949(16) . ?
B3 B9 1.762(4) . ?
B3 B8 1.770(4) . ?
B3 B4 1.782(4) . ?
B3 H3 1.1200 . ?
B4 B9 1.770(4) . ?
B4 B10 1.775(4) . ?
B4 B5 1.776(4) . ?
B4 H4 1.1200 . ?
B5 B10 1.768(4) . ?
B5 B11 1.777(4) . ?
B5 B6 1.787(4) . ?
B5 H5 1.1200 . ?
B6 B7 1.762(4) . ?
B6 B11 1.766(4) . ?
B6 H6 1.1200 . ?
B7 B11 1.767(4) . ?
B7 B12 1.771(4) . ?
B7 B8 1.778(5) . ?
B7 H7 1.1200 . ?
B8 B9 1.769(4) . ?
B8 B12 1.777(4) . ?
B8 H8 1.1200 . ?
B9 B10 1.779(4) . ?
B9 B12 1.794(4) . ?
B9 H9 1.1200 . ?
B10 B12 1.768(4) . ?
B10 B11 1.777(4) . ?
B10 H10 1.1200 . ?
B11 B12 1.773(4) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C4 102.39(12) . . ?
C3 C1 C2 116.92(17) . . ?
C3 C1 B4 122.96(17) . . ?
C2 C1 B4 110.19(18) . . ?
C3 C1 B5 122.59(19) . . ?
C2 C1 B5 110.12(16) . . ?
B4 C1 B5 62.55(14) . . ?
C3 C1 B3 116.23(18) . . ?
C2 C1 B3 61.11(15) . . ?
B4 C1 B3 62.56(16) . . ?
B5 C1 B3 114.29(18) . . ?
C3 C1 B6 115.75(18) . . ?
C2 C1 B6 60.91(15) . . ?
B4 C1 B6 114.24(17) . . ?
B5 C1 B6 62.57(14) . . ?
B3 C1 B6 114.19(18) . . ?
C1 C2 B8 112.42(19) . . ?
C1 C2 B7 112.44(18) . . ?
B8 C2 B7 63.65(17) . . ?
C1 C2 B6 62.28(14) . . ?
B8 C2 B6 115.74(19) . . ?
B7 C2 B6 62.57(17) . . ?
C1 C2 B3 62.14(15) . . ?
B8 C2 B3 62.88(17) . . ?
B7 C2 B3 116.11(19) . . ?
B6 C2 B3 116.23(18) . . ?
C1 C2 H2 114.1(14) . . ?
B8 C2 H2 121.7(15) . . ?
B7 C2 H2 123.2(14) . . ?
B6 C2 H2 116.0(15) . . ?
B3 C2 H2 113.3(14) . . ?
C2 B3 C1 56.75(14) . . ?
C2 B3 B9 103.63(18) . . ?
C1 B3 B9 104.32(19) . . ?
C2 B3 B8 57.85(16) . . ?
C1 B3 B8 104.07(19) . . ?
B9 B3 B8 60.10(16) . . ?
C2 B3 B4 103.31(18) . . ?
C1 B3 B4 58.18(14) . . ?
B9 B3 B4 59.90(16) . . ?
B8 B3 B4 107.49(19) . . ?
C2 B3 H3 125.6 . . ?
C1 B3 H3 124.8 . . ?
B9 B3 H3 123.1 . . ?
B8 B3 H3 122.4 . . ?
B4 B3 H3 122.7 . . ?
C1 B4 B9 104.84(19) . . ?
C1 B4 B10 104.60(17) . . ?
B9 B4 B10 60.25(16) . . ?
C1 B4 B5 58.92(14) . . ?
B9 B4 B5 108.23(19) . . ?
B10 B4 B5 59.73(15) . . ?
C1 B4 B3 59.26(15) . . ?
B9 B4 B3 59.49(16) . . ?
B10 B4 B3 107.82(19) . . ?
B5 B4 B3 108.62(18) . . ?
C1 B4 H4 124.5 . . ?
B9 B4 H4 122.4 . . ?
B10 B4 H4 122.6 . . ?
B5 B4 H4 121.2 . . ?
B3 B4 H4 121.3 . . ?
C1 B5 B10 104.60(19) . . ?
C1 B5 B4 58.53(14) . . ?
B10 B5 B4 60.12(15) . . ?
C1 B5 B11 104.72(18) . . ?
B10 B5 B11 60.16(16) . . ?
B4 B5 B11 108.3(2) . . ?
C1 B5 B6 59.09(13) . . ?
B10 B5 B6 107.57(19) . . ?
B4 B5 B6 108.08(19) . . ?
B11 B5 B6 59.40(14) . . ?
C1 B5 H5 124.7 . . ?
B10 B5 H5 122.5 . . ?
B4 B5 H5 121.3 . . ?
B11 B5 H5 122.4 . . ?
B6 B5 H5 121.7 . . ?
C2 B6 C1 56.81(13) . . ?
C2 B6 B7 58.23(15) . . ?
C1 B6 B7 104.6(2) . . ?
C2 B6 B11 103.9(2) . . ?
C1 B6 B11 104.63(17) . . ?
B7 B6 B11 60.10(16) . . ?
C2 B6 B5 103.56(18) . . ?
C1 B6 B5 58.35(13) . . ?
B7 B6 B5 107.81(19) . . ?
B11 B6 B5 60.01(15) . . ?
C2 B6 H6 125.4 . . ?
C1 B6 H6 124.6 . . ?
B7 B6 H6 122.1 . . ?
B11 B6 H6 123.0 . . ?
B5 B6 H6 122.5 . . ?
C2 B7 B6 59.21(15) . . ?
C2 B7 B11 104.61(18) . . ?
B6 B7 B11 60.07(16) . . ?
C2 B7 B12 104.2(2) . . ?
B6 B7 B12 108.4(2) . . ?
B11 B7 B12 60.14(16) . . ?
C2 B7 B8 58.08(16) . . ?
B6 B7 B8 108.35(19) . . ?
B11 B7 B8 108.1(2) . . ?
B12 B7 B8 60.08(17) . . ?
C2 B7 H7 125.1 . . ?
B6 B7 H7 121.0 . . ?
B11 B7 H7 122.3 . . ?
B12 B7 H7 122.4 . . ?
B8 B7 H7 121.5 . . ?
C2 B8 B9 104.4(2) . . ?
C2 B8 B3 59.27(16) . . ?
B9 B8 B3 59.73(16) . . ?
C2 B8 B12 104.1(2) . . ?
B9 B8 B12 60.79(16) . . ?
B3 B8 B12 108.7(2) . . ?
C2 B8 B7 58.27(16) . . ?
B9 B8 B7 108.4(2) . . ?
B3 B8 B7 108.7(2) . . ?
B12 B8 B7 59.78(17) . . ?
C2 B8 H8 125.2 . . ?
B9 B8 H8 122.2 . . ?
B3 B8 H8 120.9 . . ?
B12 B8 H8 122.2 . . ?
B7 B8 H8 121.4 . . ?
B3 B9 B8 60.17(16) . . ?
B3 B9 B4 60.61(15) . . ?
B8 B9 B4 108.1(2) . . ?
B3 B9 B10 108.5(2) . . ?
B8 B9 B10 107.3(2) . . ?
B4 B9 B10 60.02(16) . . ?
B3 B9 B12 108.3(2) . . ?
B8 B9 B12 59.82(16) . . ?
B4 B9 B12 107.6(2) . . ?
B10 B9 B12 59.30(16) . . ?
B3 B9 H9 121.1 . . ?
B8 B9 H9 122.0 . . ?
B4 B9 H9 121.6 . . ?
B10 B9 H9 122.0 . . ?
B12 B9 H9 122.1 . . ?
B12 B10 B5 108.40(19) . . ?
B12 B10 B4 108.52(19) . . ?
B5 B10 B4 60.15(15) . . ?
B12 B10 B11 60.01(16) . . ?
B5 B10 B11 60.15(15) . . ?
B4 B10 B11 108.30(18) . . ?
B12 B10 B9 60.76(17) . . ?
B5 B10 B9 108.14(18) . . ?
B4 B10 B9 59.72(16) . . ?
B11 B10 B9 108.5(2) . . ?
B12 B10 H10 121.2 . . ?
B5 B10 H10 121.6 . . ?
B4 B10 H10 121.6 . . ?
B11 B10 H10 121.5 . . ?
B9 B10 H10 121.5 . . ?
B6 B11 B7 59.83(16) . . ?
B6 B11 B12 108.2(2) . . ?
B7 B11 B12 60.06(17) . . ?
B6 B11 B5 60.58(14) . . ?
B7 B11 B5 108.04(18) . . ?
B12 B11 B5 107.80(19) . . ?
B6 B11 B10 108.13(17) . . ?
B7 B11 B10 107.6(2) . . ?
B12 B11 B10 59.74(16) . . ?
B5 B11 B10 59.68(15) . . ?
B6 B11 H11 121.4 . . ?
B7 B11 H11 121.9 . . ?
B12 B11 H11 121.8 . . ?
B5 B11 H11 121.7 . . ?
B10 B11 H11 122.0 . . ?
B10 B12 B7 107.8(2) . . ?
B10 B12 B11 60.25(16) . . ?
B7 B12 B11 59.79(17) . . ?
B10 B12 B8 107.45(19) . . ?
B7 B12 B8 60.14(17) . . ?
B11 B12 B8 107.9(2) . . ?
B10 B12 B9 59.94(16) . . ?
B7 B12 B9 107.60(19) . . ?
B11 B12 B9 108.1(2) . . ?
B8 B12 B9 59.40(16) . . ?
B10 B12 H12 121.8 . . ?
B7 B12 H12 121.9 . . ?
B11 B12 H12 121.6 . . ?
B8 B12 H12 122.0 . . ?
B9 B12 H12 122.0 . . ?
C1 C3 S2 123.00(16) . . ?
C1 C3 S1 111.26(15) . . ?
S2 C3 S1 125.74(14) . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B8 145.7(2) . . . . ?
B4 C1 C2 B8 -1.1(2) . . . . ?
B5 C1 C2 B8 -68.2(2) . . . . ?
B3 C1 C2 B8 39.12(19) . . . . ?
B6 C1 C2 B8 -108.3(2) . . . . ?
C3 C1 C2 B7 -144.7(2) . . . . ?
B4 C1 C2 B7 68.5(2) . . . . ?
B5 C1 C2 B7 1.3(3) . . . . ?
B3 C1 C2 B7 108.7(2) . . . . ?
B6 C1 C2 B7 -38.7(2) . . . . ?
C3 C1 C2 B6 -106.0(2) . . . . ?
B4 C1 C2 B6 107.21(19) . . . . ?
B5 C1 C2 B6 40.06(18) . . . . ?
B3 C1 C2 B6 147.41(19) . . . . ?
C3 C1 C2 B3 106.6(2) . . . . ?
B4 C1 C2 B3 -40.20(17) . . . . ?
B5 C1 C2 B3 -107.35(19) . . . . ?
B6 C1 C2 B3 -147.41(19) . . . . ?
B8 C2 B3 C1 -139.06(19) . . . . ?
B7 C2 B3 C1 -102.8(2) . . . . ?
B6 C2 B3 C1 -32.11(18) . . . . ?
C1 C2 B3 B9 98.4(2) . . . . ?
B8 C2 B3 B9 -40.69(19) . . . . ?
B7 C2 B3 B9 -4.4(3) . . . . ?
B6 C2 B3 B9 66.3(2) . . . . ?
C1 C2 B3 B8 139.06(19) . . . . ?
B7 C2 B3 B8 36.3(2) . . . . ?
B6 C2 B3 B8 107.0(2) . . . . ?
C1 C2 B3 B4 36.59(16) . . . . ?
B8 C2 B3 B4 -102.5(2) . . . . ?
B7 C2 B3 B4 -66.2(3) . . . . ?
B6 C2 B3 B4 4.5(3) . . . . ?
C3 C1 B3 C2 -107.73(19) . . . . ?
B4 C1 B3 C2 136.95(18) . . . . ?
B5 C1 B3 C2 100.49(19) . . . . ?
B6 C1 B3 C2 31.06(17) . . . . ?
C3 C1 B3 B9 155.18(18) . . . . ?
C2 C1 B3 B9 -97.09(19) . . . . ?
B4 C1 B3 B9 39.87(18) . . . . ?
B5 C1 B3 B9 3.4(2) . . . . ?
B6 C1 B3 B9 -66.0(2) . . . . ?
C3 C1 B3 B8 -142.61(18) . . . . ?
C2 C1 B3 B8 -34.88(17) . . . . ?
B4 C1 B3 B8 102.1(2) . . . . ?
B5 C1 B3 B8 65.6(2) . . . . ?
B6 C1 B3 B8 -3.8(2) . . . . ?
C3 C1 B3 B4 115.3(2) . . . . ?
C2 C1 B3 B4 -136.95(18) . . . . ?
B5 C1 B3 B4 -36.46(17) . . . . ?
B6 C1 B3 B4 -105.89(19) . . . . ?
C3 C1 B4 B9 -144.7(2) . . . . ?
C2 C1 B4 B9 -0.2(2) . . . . ?
B5 C1 B4 B9 102.60(19) . . . . ?
B3 C1 B4 B9 -39.78(17) . . . . ?
B6 C1 B4 B9 66.0(2) . . . . ?
C3 C1 B4 B10 152.8(2) . . . . ?
C2 C1 B4 B10 -62.7(2) . . . . ?
B5 C1 B4 B10 40.08(18) . . . . ?
B3 C1 B4 B10 -102.3(2) . . . . ?
B6 C1 B4 B10 3.5(3) . . . . ?
C3 C1 B4 B5 112.7(2) . . . . ?
C2 C1 B4 B5 -102.83(18) . . . . ?
B3 C1 B4 B5 -142.38(18) . . . . ?
B6 C1 B4 B5 -36.57(19) . . . . ?
C3 C1 B4 B3 -104.9(2) . . . . ?
C2 C1 B4 B3 39.55(17) . . . . ?
B5 C1 B4 B3 142.38(18) . . . . ?
B6 C1 B4 B3 105.8(2) . . . . ?
C2 B3 B4 C1 -35.92(16) . . . . ?
B9 B3 B4 C1 -134.12(19) . . . . ?
B8 B3 B4 C1 -96.0(2) . . . . ?
C2 B3 B4 B9 98.2(2) . . . . ?
C1 B3 B4 B9 134.12(19) . . . . ?
B8 B3 B4 B9 38.1(2) . . . . ?
C2 B3 B4 B10 60.8(2) . . . . ?
C1 B3 B4 B10 96.71(19) . . . . ?
B9 B3 B4 B10 -37.41(19) . . . . ?
B8 B3 B4 B10 0.7(3) . . . . ?
C2 B3 B4 B5 -2.4(2) . . . . ?
C1 B3 B4 B5 33.48(17) . . . . ?
B9 B3 B4 B5 -100.6(2) . . . . ?
B8 B3 B4 B5 -62.5(2) . . . . ?
C3 C1 B5 B10 -153.58(18) . . . . ?
C2 C1 B5 B10 62.7(2) . . . . ?
B4 C1 B5 B10 -40.27(17) . . . . ?
B3 C1 B5 B10 -3.8(2) . . . . ?
B6 C1 B5 B10 102.0(2) . . . . ?
C3 C1 B5 B4 -113.3(2) . . . . ?
C2 C1 B5 B4 102.9(2) . . . . ?
B3 C1 B5 B4 36.46(18) . . . . ?
B6 C1 B5 B4 142.3(2) . . . . ?
C3 C1 B5 B11 144.01(19) . . . . ?
C2 C1 B5 B11 0.3(2) . . . . ?
B4 C1 B5 B11 -102.7(2) . . . . ?
B3 C1 B5 B11 -66.2(2) . . . . ?
B6 C1 B5 B11 39.58(18) . . . . ?
C3 C1 B5 B6 104.4(2) . . . . ?
C2 C1 B5 B6 -39.32(18) . . . . ?
B4 C1 B5 B6 -142.3(2) . . . . ?
B3 C1 B5 B6 -105.8(2) . . . . ?
B9 B4 B5 C1 -96.7(2) . . . . ?
B10 B4 B5 C1 -133.83(19) . . . . ?
B3 B4 B5 C1 -33.62(17) . . . . ?
C1 B4 B5 B10 133.83(19) . . . . ?
B9 B4 B5 B10 37.15(18) . . . . ?
B3 B4 B5 B10 100.2(2) . . . . ?
C1 B4 B5 B11 96.40(19) . . . . ?
B9 B4 B5 B11 -0.3(2) . . . . ?
B10 B4 B5 B11 -37.42(18) . . . . ?
B3 B4 B5 B11 62.8(2) . . . . ?
C1 B4 B5 B6 33.53(17) . . . . ?
B9 B4 B5 B6 -63.1(2) . . . . ?
B10 B4 B5 B6 -100.3(2) . . . . ?
B3 B4 B5 B6 -0.1(2) . . . . ?
B8 C2 B6 C1 103.0(2) . . . . ?
B7 C2 B6 C1 139.34(19) . . . . ?
B3 C2 B6 C1 32.06(18) . . . . ?
C1 C2 B6 B7 -139.34(19) . . . . ?
B8 C2 B6 B7 -36.3(2) . . . . ?
B3 C2 B6 B7 -107.3(2) . . . . ?
C1 C2 B6 B11 -98.57(18) . . . . ?
B8 C2 B6 B11 4.4(3) . . . . ?
B7 C2 B6 B11 40.78(17) . . . . ?
B3 C2 B6 B11 -66.5(2) . . . . ?
C1 C2 B6 B5 -36.60(16) . . . . ?
B8 C2 B6 B5 66.4(2) . . . . ?
B7 C2 B6 B5 102.7(2) . . . . ?
B3 C2 B6 B5 -4.5(3) . . . . ?
C3 C1 B6 C2 107.9(2) . . . . ?
B4 C1 B6 C2 -100.5(2) . . . . ?
B5 C1 B6 C2 -137.09(19) . . . . ?
B3 C1 B6 C2 -31.13(18) . . . . ?
C3 C1 B6 B7 142.77(19) . . . . ?
C2 C1 B6 B7 34.91(17) . . . . ?
B4 C1 B6 B7 -65.6(2) . . . . ?
B5 C1 B6 B7 -102.2(2) . . . . ?
B3 C1 B6 B7 3.8(2) . . . . ?
C3 C1 B6 B11 -154.90(19) . . . . ?
C2 C1 B6 B11 97.2(2) . . . . ?
B4 C1 B6 B11 -3.3(3) . . . . ?
B5 C1 B6 B11 -39.85(18) . . . . ?
B3 C1 B6 B11 66.1(2) . . . . ?
C3 C1 B6 B5 -115.0(2) . . . . ?
C2 C1 B6 B5 137.09(19) . . . . ?
B4 C1 B6 B5 36.6(2) . . . . ?
B3 C1 B6 B5 106.0(2) . . . . ?
C1 B5 B6 C2 35.89(16) . . . . ?
B10 B5 B6 C2 -60.9(2) . . . . ?
B4 B5 B6 C2 2.6(2) . . . . ?
B11 B5 B6 C2 -98.4(2) . . . . ?
B10 B5 B6 C1 -96.80(19) . . . . ?
B4 B5 B6 C1 -33.31(17) . . . . ?
B11 B5 B6 C1 -134.3(2) . . . . ?
C1 B5 B6 B7 96.5(2) . . . . ?
B10 B5 B6 B7 -0.4(2) . . . . ?
B4 B5 B6 B7 63.1(2) . . . . ?
B11 B5 B6 B7 -37.83(18) . . . . ?
C1 B5 B6 B11 134.3(2) . . . . ?
B10 B5 B6 B11 37.48(18) . . . . ?
B4 B5 B6 B11 101.0(2) . . . . ?
C1 C2 B7 B6 38.61(19) . . . . ?
B8 C2 B7 B6 143.4(2) . . . . ?
B3 C2 B7 B6 107.5(2) . . . . ?
C1 C2 B7 B11 -2.3(3) . . . . ?
B8 C2 B7 B11 102.5(2) . . . . ?
B6 C2 B7 B11 -40.91(19) . . . . ?
B3 C2 B7 B11 66.6(3) . . . . ?
C1 C2 B7 B12 -64.6(3) . . . . ?
B8 C2 B7 B12 40.21(19) . . . . ?
B6 C2 B7 B12 -103.2(2) . . . . ?
B3 C2 B7 B12 4.2(3) . . . . ?
C1 C2 B7 B8 -104.8(2) . . . . ?
B6 C2 B7 B8 -143.4(2) . . . . ?
B3 C2 B7 B8 -36.0(2) . . . . ?
C1 B6 B7 C2 -34.29(16) . . . . ?
B11 B6 B7 C2 -133.00(19) . . . . ?
B5 B6 B7 C2 -95.21(19) . . . . ?
C2 B6 B7 B11 133.00(19) . . . . ?
C1 B6 B7 B11 98.71(18) . . . . ?
B5 B6 B7 B11 37.79(18) . . . . ?
C2 B6 B7 B12 95.9(2) . . . . ?
C1 B6 B7 B12 61.6(2) . . . . ?
B11 B6 B7 B12 -37.13(18) . . . . ?
B5 B6 B7 B12 0.7(2) . . . . ?
C2 B6 B7 B8 32.19(18) . . . . ?
C1 B6 B7 B8 -2.1(2) . . . . ?
B11 B6 B7 B8 -100.8(2) . . . . ?
B5 B6 B7 B8 -63.0(2) . . . . ?
C1 C2 B8 B9 1.9(3) . . . . ?
B7 C2 B8 B9 -103.0(2) . . . . ?
B6 C2 B8 B9 -67.0(2) . . . . ?
B3 C2 B8 B9 40.68(18) . . . . ?
C1 C2 B8 B3 -38.80(18) . . . . ?
B7 C2 B8 B3 -143.7(2) . . . . ?
B6 C2 B8 B3 -107.7(2) . . . . ?
C1 C2 B8 B12 64.8(2) . . . . ?
B7 C2 B8 B12 -40.05(19) . . . . ?
B6 C2 B8 B12 -4.1(3) . . . . ?
B3 C2 B8 B12 103.6(2) . . . . ?
C1 C2 B8 B7 104.9(2) . . . . ?
B6 C2 B8 B7 35.9(2) . . . . ?
B3 C2 B8 B7 143.7(2) . . . . ?
C1 B3 B8 C2 34.40(16) . . . . ?
B9 B3 B8 C2 133.0(2) . . . . ?
B4 B3 B8 C2 95.0(2) . . . . ?
C2 B3 B8 B9 -133.0(2) . . . . ?
C1 B3 B8 B9 -98.6(2) . . . . ?
B4 B3 B8 B9 -38.0(2) . . . . ?
C2 B3 B8 B12 -95.6(2) . . . . ?
C1 B3 B8 B12 -61.2(2) . . . . ?
B9 B3 B8 B12 37.4(2) . . . . ?
B4 B3 B8 B12 -0.6(3) . . . . ?
C2 B3 B8 B7 -32.14(18) . . . . ?
C1 B3 B8 B7 2.3(2) . . . . ?
B9 B3 B8 B7 100.9(2) . . . . ?
B4 B3 B8 B7 62.9(3) . . . . ?
B6 B7 B8 C2 -32.63(18) . . . . ?
B11 B7 B8 C2 -96.2(2) . . . . ?
B12 B7 B8 C2 -133.8(2) . . . . ?
C2 B7 B8 B9 95.9(2) . . . . ?
B6 B7 B8 B9 63.3(2) . . . . ?
B11 B7 B8 B9 -0.3(3) . . . . ?
B12 B7 B8 B9 -37.87(19) . . . . ?
C2 B7 B8 B3 32.52(18) . . . . ?
B6 B7 B8 B3 -0.1(3) . . . . ?
B11 B7 B8 B3 -63.7(2) . . . . ?
B12 B7 B8 B3 -101.2(2) . . . . ?
C2 B7 B8 B12 133.8(2) . . . . ?
B6 B7 B8 B12 101.1(2) . . . . ?
B11 B7 B8 B12 37.53(19) . . . . ?
C2 B3 B9 B8 39.55(19) . . . . ?
C1 B3 B9 B8 98.2(2) . . . . ?
B4 B3 B9 B8 137.2(2) . . . . ?
C2 B3 B9 B4 -97.7(2) . . . . ?
C1 B3 B9 B4 -39.02(17) . . . . ?
B8 B3 B9 B4 -137.2(2) . . . . ?
C2 B3 B9 B10 -60.2(2) . . . . ?
C1 B3 B9 B10 -1.5(2) . . . . ?
B8 B3 B9 B10 -99.7(2) . . . . ?
B4 B3 B9 B10 37.48(18) . . . . ?
C2 B3 B9 B12 2.7(3) . . . . ?
C1 B3 B9 B12 61.3(2) . . . . ?
B8 B3 B9 B12 -36.9(2) . . . . ?
B4 B3 B9 B12 100.3(2) . . . . ?
C2 B8 B9 B3 -40.45(18) . . . . ?
B12 B8 B9 B3 -138.8(2) . . . . ?
B7 B8 B9 B3 -101.3(2) . . . . ?
C2 B8 B9 B4 -1.9(3) . . . . ?
B3 B8 B9 B4 38.51(19) . . . . ?
B12 B8 B9 B4 -100.3(2) . . . . ?
B7 B8 B9 B4 -62.8(2) . . . . ?
C2 B8 B9 B10 61.4(2) . . . . ?
B3 B8 B9 B10 101.8(2) . . . . ?
B12 B8 B9 B10 -36.92(19) . . . . ?
B7 B8 B9 B10 0.5(3) . . . . ?
C2 B8 B9 B12 98.3(2) . . . . ?
B3 B8 B9 B12 138.8(2) . . . . ?
B7 B8 B9 B12 37.43(19) . . . . ?
C1 B4 B9 B3 39.67(17) . . . . ?
B10 B4 B9 B3 138.2(2) . . . . ?
B5 B4 B9 B3 101.31(19) . . . . ?
C1 B4 B9 B8 1.4(2) . . . . ?
B10 B4 B9 B8 99.9(2) . . . . ?
B5 B4 B9 B8 63.0(2) . . . . ?
B3 B4 B9 B8 -38.31(19) . . . . ?
C1 B4 B9 B10 -98.56(19) . . . . ?
B5 B4 B9 B10 -36.92(17) . . . . ?
B3 B4 B9 B10 -138.2(2) . . . . ?
C1 B4 B9 B12 -61.8(2) . . . . ?
B10 B4 B9 B12 36.75(18) . . . . ?
B5 B4 B9 B12 -0.2(2) . . . . ?
B3 B4 B9 B12 -101.5(2) . . . . ?
C1 B5 B10 B12 -61.8(2) . . . . ?
B4 B5 B10 B12 -101.3(2) . . . . ?
B11 B5 B10 B12 37.05(18) . . . . ?
B6 B5 B10 B12 -0.1(2) . . . . ?
C1 B5 B10 B4 39.48(16) . . . . ?
B11 B5 B10 B4 138.3(2) . . . . ?
B6 B5 B10 B4 101.16(19) . . . . ?
C1 B5 B10 B11 -98.82(18) . . . . ?
B4 B5 B10 B11 -138.3(2) . . . . ?
B6 B5 B10 B11 -37.15(17) . . . . ?
C1 B5 B10 B9 2.6(2) . . . . ?
B4 B5 B10 B9 -36.90(18) . . . . ?
B11 B5 B10 B9 101.4(2) . . . . ?
B6 B5 B10 B9 64.3(2) . . . . ?
C1 B4 B10 B12 61.4(2) . . . . ?
B9 B4 B10 B12 -37.6(2) . . . . ?
B5 B4 B10 B12 101.0(2) . . . . ?
B3 B4 B10 B12 -0.5(3) . . . . ?
C1 B4 B10 B5 -39.68(17) . . . . ?
B9 B4 B10 B5 -138.6(2) . . . . ?
B3 B4 B10 B5 -101.6(2) . . . . ?
C1 B4 B10 B11 -2.3(3) . . . . ?
B9 B4 B10 B11 -101.2(2) . . . . ?
B5 B4 B10 B11 37.42(18) . . . . ?
B3 B4 B10 B11 -64.2(2) . . . . ?
C1 B4 B10 B9 99.0(2) . . . . ?
B5 B4 B10 B9 138.6(2) . . . . ?
B3 B4 B10 B9 37.07(19) . . . . ?
B3 B9 B10 B12 100.7(2) . . . . ?
B8 B9 B10 B12 37.15(19) . . . . ?
B4 B9 B10 B12 138.5(2) . . . . ?
B3 B9 B10 B5 -0.7(3) . . . . ?
B8 B9 B10 B5 -64.2(2) . . . . ?
B4 B9 B10 B5 37.08(18) . . . . ?
B12 B9 B10 B5 -101.4(2) . . . . ?
B3 B9 B10 B4 -37.74(18) . . . . ?
B8 B9 B10 B4 -101.3(2) . . . . ?
B12 B9 B10 B4 -138.5(2) . . . . ?
B3 B9 B10 B11 63.1(2) . . . . ?
B8 B9 B10 B11 -0.5(3) . . . . ?
B4 B9 B10 B11 100.8(2) . . . . ?
B12 B9 B10 B11 -37.64(18) . . . . ?
C2 B6 B11 B7 -39.83(17) . . . . ?
C1 B6 B11 B7 -98.6(2) . . . . ?
B5 B6 B11 B7 -137.7(2) . . . . ?
C2 B6 B11 B12 -2.8(2) . . . . ?
C1 B6 B11 B12 -61.6(2) . . . . ?
B7 B6 B11 B12 37.03(19) . . . . ?
B5 B6 B11 B12 -100.6(2) . . . . ?
C2 B6 B11 B5 97.82(19) . . . . ?
C1 B6 B11 B5 39.03(17) . . . . ?
B7 B6 B11 B5 137.7(2) . . . . ?
C2 B6 B11 B10 60.4(2) . . . . ?
C1 B6 B11 B10 1.6(3) . . . . ?
B7 B6 B11 B10 100.2(2) . . . . ?
B5 B6 B11 B10 -37.40(19) . . . . ?
C2 B7 B11 B6 40.48(18) . . . . ?
B12 B7 B11 B6 138.67(19) . . . . ?
B8 B7 B11 B6 101.2(2) . . . . ?
C2 B7 B11 B12 -98.2(2) . . . . ?
B6 B7 B11 B12 -138.67(19) . . . . ?
B8 B7 B11 B12 -37.50(19) . . . . ?
C2 B7 B11 B5 2.4(3) . . . . ?
B6 B7 B11 B5 -38.11(19) . . . . ?
B12 B7 B11 B5 100.6(2) . . . . ?
B8 B7 B11 B5 63.1(2) . . . . ?
C2 B7 B11 B10 -60.6(2) . . . . ?
B6 B7 B11 B10 -101.1(2) . . . . ?
B12 B7 B11 B10 37.54(18) . . . . ?
B8 B7 B11 B10 0.0(2) . . . . ?
C1 B5 B11 B6 -39.42(17) . . . . ?
B10 B5 B11 B6 -138.0(2) . . . . ?
B4 B5 B11 B6 -100.6(2) . . . . ?
C1 B5 B11 B7 -1.7(3) . . . . ?
B10 B5 B11 B7 -100.3(2) . . . . ?
B4 B5 B11 B7 -62.9(2) . . . . ?
B6 B5 B11 B7 37.8(2) . . . . ?
C1 B5 B11 B12 61.8(2) . . . . ?
B10 B5 B11 B12 -36.79(18) . . . . ?
B4 B5 B11 B12 0.6(2) . . . . ?
B6 B5 B11 B12 101.2(2) . . . . ?
C1 B5 B11 B10 98.61(19) . . . . ?
B4 B5 B11 B10 37.40(17) . . . . ?
B6 B5 B11 B10 138.0(2) . . . . ?
B12 B10 B11 B6 -100.9(2) . . . . ?
B5 B10 B11 B6 37.80(18) . . . . ?
B4 B10 B11 B6 0.4(3) . . . . ?
B9 B10 B11 B6 -62.9(2) . . . . ?
B12 B10 B11 B7 -37.69(18) . . . . ?
B5 B10 B11 B7 101.0(2) . . . . ?
B4 B10 B11 B7 63.6(2) . . . . ?
B9 B10 B11 B7 0.3(2) . . . . ?
B5 B10 B11 B12 138.69(19) . . . . ?
B4 B10 B11 B12 101.3(2) . . . . ?
B9 B10 B11 B12 37.97(18) . . . . ?
B12 B10 B11 B5 -138.69(19) . . . . ?
B4 B10 B11 B5 -37.42(19) . . . . ?
B9 B10 B11 B5 -100.7(2) . . . . ?
B5 B10 B12 B7 0.5(3) . . . . ?
B4 B10 B12 B7 -63.3(2) . . . . ?
B11 B10 B12 B7 37.61(18) . . . . ?
B9 B10 B12 B7 -100.4(2) . . . . ?
B5 B10 B12 B11 -37.11(18) . . . . ?
B4 B10 B12 B11 -100.9(2) . . . . ?
B9 B10 B12 B11 -138.1(2) . . . . ?
B5 B10 B12 B8 63.9(2) . . . . ?
B4 B10 B12 B8 0.2(3) . . . . ?
B11 B10 B12 B8 101.0(2) . . . . ?
B9 B10 B12 B8 -37.0(2) . . . . ?
B5 B10 B12 B9 100.9(2) . . . . ?
B4 B10 B12 B9 37.16(19) . . . . ?
B11 B10 B12 B9 138.1(2) . . . . ?
C2 B7 B12 B10 61.1(2) . . . . ?
B6 B7 B12 B10 -0.7(3) . . . . ?
B11 B7 B12 B10 -37.82(17) . . . . ?
B8 B7 B12 B10 100.3(2) . . . . ?
C2 B7 B12 B11 98.9(2) . . . . ?
B6 B7 B12 B11 37.10(18) . . . . ?
B8 B7 B12 B11 138.1(2) . . . . ?
C2 B7 B12 B8 -39.22(19) . . . . ?
B6 B7 B12 B8 -101.0(2) . . . . ?
B11 B7 B12 B8 -138.1(2) . . . . ?
C2 B7 B12 B9 -2.2(3) . . . . ?
B6 B7 B12 B9 -64.0(3) . . . . ?
B11 B7 B12 B9 -101.1(2) . . . . ?
B8 B7 B12 B9 37.1(2) . . . . ?
B6 B11 B12 B10 100.81(19) . . . . ?
B7 B11 B12 B10 137.75(19) . . . . ?
B5 B11 B12 B10 36.76(17) . . . . ?
B6 B11 B12 B7 -36.93(17) . . . . ?
B5 B11 B12 B7 -100.98(19) . . . . ?
B10 B11 B12 B7 -137.75(19) . . . . ?
B6 B11 B12 B8 0.5(3) . . . . ?
B7 B11 B12 B8 37.47(18) . . . . ?
B5 B11 B12 B8 -63.5(2) . . . . ?
B10 B11 B12 B8 -100.3(2) . . . . ?
B6 B11 B12 B9 63.3(2) . . . . ?
B7 B11 B12 B9 100.3(2) . . . . ?
B5 B11 B12 B9 -0.7(3) . . . . ?
B10 B11 B12 B9 -37.49(18) . . . . ?
C2 B8 B12 B10 -61.6(2) . . . . ?
B9 B8 B12 B10 37.2(2) . . . . ?
B3 B8 B12 B10 0.3(3) . . . . ?
B7 B8 B12 B10 -100.9(2) . . . . ?
C2 B8 B12 B7 39.30(18) . . . . ?
B9 B8 B12 B7 138.1(2) . . . . ?
B3 B8 B12 B7 101.2(2) . . . . ?
C2 B8 B12 B11 2.0(3) . . . . ?
B9 B8 B12 B11 100.8(2) . . . . ?
B3 B8 B12 B11 63.9(3) . . . . ?
B7 B8 B12 B11 -37.32(18) . . . . ?
C2 B8 B12 B9 -98.8(2) . . . . ?
B3 B8 B12 B9 -36.9(2) . . . . ?
B7 B8 B12 B9 -138.1(2) . . . . ?
B3 B9 B12 B10 -101.1(2) . . . . ?
B8 B9 B12 B10 -138.2(2) . . . . ?
B4 B9 B12 B10 -37.06(18) . . . . ?
B3 B9 B12 B7 -0.4(3) . . . . ?
B8 B9 B12 B7 -37.4(2) . . . . ?
B4 B9 B12 B7 63.7(3) . . . . ?
B10 B9 B12 B7 100.8(2) . . . . ?
B3 B9 B12 B11 -63.5(3) . . . . ?
B8 B9 B12 B11 -100.5(2) . . . . ?
B4 B9 B12 B11 0.6(3) . . . . ?
B10 B9 B12 B11 37.62(18) . . . . ?
B3 B9 B12 B8 37.0(2) . . . . ?
B4 B9 B12 B8 101.1(2) . . . . ?
B10 B9 B12 B8 138.2(2) . . . . ?
C2 C1 C3 S2 2.4(3) . . . . ?
B4 C1 C3 S2 144.64(19) . . . . ?
B5 C1 C3 S2 -139.10(19) . . . . ?
B3 C1 C3 S2 71.7(2) . . . . ?
B6 C1 C3 S2 -66.5(3) . . . . ?
C2 C1 C3 S1 -177.45(16) . . . . ?
B4 C1 C3 S1 -35.2(3) . . . . ?
B5 C1 C3 S1 41.1(2) . . . . ?
B3 C1 C3 S1 -108.18(19) . . . . ?
B6 C1 C3 S1 113.68(18) . . . . ?
C4 S1 C3 C1 -179.70(17) . . . . ?
C4 S1 C3 S2 0.5(2) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_ga_91105ba_a
_database_code_depnum_ccdc_archive 'CCDC 2042335'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H26 B10 Cl Ir S2'
_chemical_formula_weight         582.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3076(4)
_cell_length_b                   13.6172(4)
_cell_length_c                   13.4642(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.2730(10)
_cell_angle_gamma                90
_cell_volume                     2224.19(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9221
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      55.05

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.022
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    9.573
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21840
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.219
_diffrn_reflns_theta_max         55.058
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4212
_reflns_number_gt                3930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+1.5636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4212
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.43308(2) 0.62067(2) 0.76326(2) 0.03333(8) Uani 1 1 d . . . . .
S1 S 0.29107(9) 0.62994(7) 0.82782(9) 0.0482(2) Uani 1 1 d . . . . .
S2 S 0.30784(8) 0.74528(7) 0.66492(8) 0.0456(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53844(10) 0.73954(8) 0.89492(9) 0.0631(3) Uani 1 1 d . . . . .
C1 C 0.1270(3) 0.7677(3) 0.7166(3) 0.0374(7) Uani 1 1 d . . . . .
C2 C 0.0352(3) 0.7050(3) 0.7434(3) 0.0527(10) Uani 1 1 d . . . . .
B3 B 0.1009(4) 0.8020(4) 0.8265(4) 0.0497(11) Uani 1 1 d . . . . .
H3 H 0.160187 0.794631 0.911928 0.060 Uiso 1 1 calc R U . . .
B4 B 0.1189(5) 0.8897(4) 0.7387(5) 0.0572(13) Uani 1 1 d . . . . .
H4 H 0.189585 0.940265 0.766385 0.069 Uiso 1 1 calc R U . . .
B5 B 0.0631(4) 0.8401(4) 0.6057(4) 0.0520(11) Uani 1 1 d . . . . .
H5 H 0.098234 0.859410 0.547266 0.062 Uiso 1 1 calc R U . . .
B6 B 0.0133(4) 0.7204(4) 0.6089(4) 0.0592(13) Uani 1 1 d . . . . .
H6 H 0.016110 0.661229 0.554413 0.071 Uiso 1 1 calc R U . . .
B7 B -0.0948(4) 0.7313(6) 0.6519(5) 0.084(2) Uani 1 1 d . . . . .
H7 H -0.163457 0.678481 0.624859 0.100 Uiso 1 1 calc R U . . .
B8 B -0.0409(4) 0.7822(6) 0.7851(4) 0.0730(18) Uani 1 1 d . . . . .
H8 H -0.075059 0.762681 0.844296 0.088 Uiso 1 1 calc R U . . .
B9 B 0.0089(6) 0.8998(5) 0.7814(5) 0.0751(18) Uani 1 1 d . . . . .
H9 H 0.007199 0.958027 0.837386 0.090 Uiso 1 1 calc R U . . .
B10 B -0.0151(6) 0.9242(5) 0.6431(5) 0.082(2) Uani 1 1 d . . . . .
H10 H -0.032735 0.998901 0.609153 0.098 Uiso 1 1 calc R U . . .
B11 B -0.0783(5) 0.8193(6) 0.5639(4) 0.081(2) Uani 1 1 d . . . . .
H11 H -0.136696 0.825480 0.477983 0.098 Uiso 1 1 calc R U . . .
B12 B -0.1135(5) 0.8560(6) 0.6713(5) 0.089(2) Uani 1 1 d . . . . .
H12 H -0.195576 0.885738 0.655286 0.107 Uiso 1 1 calc R U . . .
C3 C 0.2331(3) 0.7185(2) 0.7356(3) 0.0365(7) Uani 1 1 d . . . . .
C4 C 0.4499(3) 0.5514(3) 0.6264(3) 0.0457(9) Uani 1 1 d . . . . .
C5 C 0.5568(3) 0.5727(3) 0.7079(3) 0.0389(7) Uani 1 1 d . . . . .
C6 C 0.5709(3) 0.5170(2) 0.8046(3) 0.0365(7) Uani 1 1 d . . . . .
C7 C 0.4726(3) 0.4634(2) 0.7819(3) 0.0415(8) Uani 1 1 d . . . . .
C8 C 0.3951(3) 0.4862(3) 0.6718(3) 0.0455(8) Uani 1 1 d . . . . .
C9 C 0.4003(5) 0.5911(4) 0.5122(4) 0.0742(14) Uani 1 1 d . . . . .
H9A H 0.433227 0.653340 0.510119 0.111 Uiso 1 1 calc R U . . .
H9B H 0.322334 0.599257 0.489186 0.111 Uiso 1 1 calc R U . . .
H9C H 0.413756 0.545916 0.464192 0.111 Uiso 1 1 calc R U . . .
C10 C 0.6440(4) 0.6334(3) 0.6943(5) 0.0638(14) Uani 1 1 d . . . . .
H10A H 0.694550 0.591179 0.680369 0.096 Uiso 1 1 calc R U . . .
H10B H 0.683166 0.670369 0.759631 0.096 Uiso 1 1 calc R U . . .
H10C H 0.610322 0.677680 0.634147 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6731(3) 0.5156(3) 0.9069(3) 0.0548(10) Uani 1 1 d . . . . .
H11A H 0.660817 0.477497 0.960948 0.082 Uiso 1 1 calc R U . . .
H11B H 0.692606 0.581497 0.932963 0.082 Uiso 1 1 calc R U . . .
H11C H 0.731905 0.486760 0.893051 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4539(5) 0.3932(3) 0.8577(5) 0.0657(13) Uani 1 1 d . . . . .
H12A H 0.476002 0.328495 0.846464 0.099 Uiso 1 1 calc R U . . .
H12B H 0.377155 0.392748 0.843746 0.099 Uiso 1 1 calc R U . . .
H12C H 0.496641 0.413124 0.931564 0.099 Uiso 1 1 calc R U . . .
C13 C 0.2829(4) 0.4409(4) 0.6131(5) 0.0815(16) Uani 1 1 d . . . . .
H13A H 0.288480 0.384904 0.572293 0.122 Uiso 1 1 calc R U . . .
H13B H 0.233807 0.488254 0.564388 0.122 Uiso 1 1 calc R U . . .
H13C H 0.254967 0.420536 0.665195 0.122 Uiso 1 1 calc R U . . .
H2 H 0.063(4) 0.633(3) 0.781(4) 0.059(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C8 2.148(3) . ?
Ir1 C4 2.163(3) . ?
Ir1 C5 2.169(3) . ?
Ir1 C7 2.194(3) . ?
Ir1 C6 2.197(3) . ?
Ir1 S2 2.3655(9) . ?
Ir1 Cl1 2.3843(10) . ?
Ir1 S1 2.3862(10) . ?
S1 C3 1.674(3) . ?
S2 C3 1.675(3) . ?
C1 C3 1.487(5) . ?
C1 C2 1.647(5) . ?
C1 B5 1.698(5) . ?
C1 B4 1.699(6) . ?
C1 B3 1.717(5) . ?
C1 B6 1.733(6) . ?
C2 B7 1.699(7) . ?
C2 B8 1.706(7) . ?
C2 B3 1.719(7) . ?
C2 B6 1.725(6) . ?
C2 H2 1.09(4) . ?
B3 B9 1.741(7) . ?
B3 B8 1.756(7) . ?
B3 B4 1.764(7) . ?
B3 H3 1.1000 . ?
B4 B5 1.766(8) . ?
B4 B10 1.781(8) . ?
B4 B9 1.785(8) . ?
B4 H4 1.1000 . ?
B5 B11 1.751(8) . ?
B5 B10 1.755(7) . ?
B5 B6 1.767(8) . ?
B5 H5 1.1000 . ?
B6 B11 1.749(8) . ?
B6 B7 1.764(7) . ?
B6 H6 1.1000 . ?
B7 B12 1.751(11) . ?
B7 B11 1.762(10) . ?
B7 B8 1.776(8) . ?
B7 H7 1.1000 . ?
B8 B9 1.743(11) . ?
B8 B12 1.752(9) . ?
B8 H8 1.1000 . ?
B9 B10 1.787(8) . ?
B9 B12 1.795(10) . ?
B9 H9 1.1000 . ?
B10 B12 1.770(11) . ?
B10 B11 1.774(11) . ?
B10 H10 1.1000 . ?
B11 B12 1.766(8) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C4 C5 1.424(5) . ?
C4 C8 1.436(6) . ?
C4 C9 1.503(6) . ?
C5 C6 1.451(5) . ?
C5 C10 1.496(5) . ?
C6 C7 1.417(5) . ?
C6 C11 1.486(5) . ?
C7 C8 1.449(5) . ?
C7 C12 1.491(5) . ?
C8 C13 1.505(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
C8 Ir1 C4 38.91(15) . . ?
C8 Ir1 C5 65.11(14) . . ?
C4 Ir1 C5 38.40(14) . . ?
C8 Ir1 C7 38.97(14) . . ?
C4 Ir1 C7 64.40(14) . . ?
C5 Ir1 C7 64.24(13) . . ?
C8 Ir1 C6 64.69(13) . . ?
C4 Ir1 C6 64.37(13) . . ?
C5 Ir1 C6 38.83(13) . . ?
C7 Ir1 C6 37.65(13) . . ?
C8 Ir1 S2 110.20(11) . . ?
C4 Ir1 S2 97.59(10) . . ?
C5 Ir1 S2 118.92(10) . . ?
C7 Ir1 S2 147.62(10) . . ?
C6 Ir1 S2 157.74(9) . . ?
C8 Ir1 Cl1 158.88(10) . . ?
C4 Ir1 Cl1 133.99(11) . . ?
C5 Ir1 Cl1 99.35(10) . . ?
C7 Ir1 Cl1 122.50(10) . . ?
C6 Ir1 Cl1 94.20(9) . . ?
S2 Ir1 Cl1 89.59(4) . . ?
C8 Ir1 S1 102.65(11) . . ?
C4 Ir1 S1 135.12(11) . . ?
C5 Ir1 S1 165.50(10) . . ?
C7 Ir1 S1 101.43(10) . . ?
C6 Ir1 S1 130.18(9) . . ?
S2 Ir1 S1 71.62(3) . . ?
Cl1 Ir1 S1 90.28(4) . . ?
C3 S1 Ir1 87.73(12) . . ?
C3 S2 Ir1 88.38(12) . . ?
C3 C1 C2 117.8(3) . . ?
C3 C1 B5 120.7(3) . . ?
C2 C1 B5 110.2(3) . . ?
C3 C1 B4 122.3(3) . . ?
C2 C1 B4 111.2(3) . . ?
B5 C1 B4 62.7(3) . . ?
C3 C1 B3 119.2(3) . . ?
C2 C1 B3 61.4(3) . . ?
B5 C1 B3 113.2(3) . . ?
B4 C1 B3 62.2(3) . . ?
C3 C1 B6 114.7(3) . . ?
C2 C1 B6 61.3(3) . . ?
B5 C1 B6 62.0(3) . . ?
B4 C1 B6 114.4(3) . . ?
B3 C1 B6 114.0(3) . . ?
C1 C2 B7 111.0(4) . . ?
C1 C2 B8 110.3(4) . . ?
B7 C2 B8 62.9(3) . . ?
C1 C2 B3 61.3(2) . . ?
B7 C2 B3 113.9(4) . . ?
B8 C2 B3 61.7(3) . . ?
C1 C2 B6 61.8(2) . . ?
B7 C2 B6 62.0(3) . . ?
B8 C2 B6 113.8(4) . . ?
B3 C2 B6 114.3(3) . . ?
C1 C2 H2 115(3) . . ?
B7 C2 H2 125(2) . . ?
B8 C2 H2 122(3) . . ?
B3 C2 H2 114(3) . . ?
B6 C2 H2 118(3) . . ?
C1 B3 C2 57.3(2) . . ?
C1 B3 B9 105.7(3) . . ?
C2 B3 B9 105.3(4) . . ?
C1 B3 B8 104.8(3) . . ?
C2 B3 B8 58.8(3) . . ?
B9 B3 B8 59.8(4) . . ?
C1 B3 B4 58.4(2) . . ?
C2 B3 B4 104.9(3) . . ?
B9 B3 B4 61.2(3) . . ?
B8 B3 B4 108.4(4) . . ?
C1 B3 H3 124.4 . . ?
C2 B3 H3 124.4 . . ?
B9 B3 H3 122.2 . . ?
B8 B3 H3 122.2 . . ?
B4 B3 H3 121.8 . . ?
C1 B4 B3 59.4(3) . . ?
C1 B4 B5 58.6(3) . . ?
B3 B4 B5 107.7(4) . . ?
C1 B4 B10 104.4(4) . . ?
B3 B4 B10 107.0(4) . . ?
B5 B4 B10 59.3(3) . . ?
C1 B4 B9 104.6(4) . . ?
B3 B4 B9 58.8(3) . . ?
B5 B4 B9 107.3(4) . . ?
B10 B4 B9 60.1(3) . . ?
C1 B4 H4 124.4 . . ?
B3 B4 H4 121.9 . . ?
B5 B4 H4 121.9 . . ?
B10 B4 H4 122.9 . . ?
B9 B4 H4 122.8 . . ?
C1 B5 B11 105.8(4) . . ?
C1 B5 B10 105.6(3) . . ?
B11 B5 B10 60.8(4) . . ?
C1 B5 B4 58.7(2) . . ?
B11 B5 B4 109.7(4) . . ?
B10 B5 B4 60.8(3) . . ?
C1 B5 B6 60.0(2) . . ?
B11 B5 B6 59.6(3) . . ?
B10 B5 B6 108.8(4) . . ?
B4 B5 B6 109.5(3) . . ?
C1 B5 H5 124.2 . . ?
B11 B5 H5 121.7 . . ?
B10 B5 H5 121.7 . . ?
B4 B5 H5 120.5 . . ?
B6 B5 H5 120.8 . . ?
C2 B6 C1 56.9(2) . . ?
C2 B6 B11 104.5(4) . . ?
C1 B6 B11 104.3(4) . . ?
C2 B6 B7 58.3(3) . . ?
C1 B6 B7 104.1(3) . . ?
B11 B6 B7 60.2(4) . . ?
C2 B6 B5 103.5(3) . . ?
C1 B6 B5 58.0(3) . . ?
B11 B6 B5 59.7(3) . . ?
B7 B6 B5 107.2(4) . . ?
C2 B6 H6 125.0 . . ?
C1 B6 H6 124.9 . . ?
B11 B6 H6 122.9 . . ?
B7 B6 H6 122.4 . . ?
B5 B6 H6 122.9 . . ?
C2 B7 B12 105.1(4) . . ?
C2 B7 B11 105.0(4) . . ?
B12 B7 B11 60.4(4) . . ?
C2 B7 B6 59.7(3) . . ?
B12 B7 B6 108.4(5) . . ?
B11 B7 B6 59.5(3) . . ?
C2 B7 B8 58.8(3) . . ?
B12 B7 B8 59.6(4) . . ?
B11 B7 B8 107.7(5) . . ?
B6 B7 B8 108.6(4) . . ?
C2 B7 H7 124.2 . . ?
B12 B7 H7 122.2 . . ?
B11 B7 H7 122.6 . . ?
B6 B7 H7 121.0 . . ?
B8 B7 H7 121.6 . . ?
C2 B8 B9 105.8(4) . . ?
C2 B8 B12 104.7(4) . . ?
B9 B8 B12 61.8(4) . . ?
C2 B8 B3 59.5(3) . . ?
B9 B8 B3 59.7(3) . . ?
B12 B8 B3 108.9(5) . . ?
C2 B8 B7 58.4(3) . . ?
B9 B8 B7 109.3(4) . . ?
B12 B8 B7 59.5(4) . . ?
B3 B8 B7 108.4(3) . . ?
C2 B8 H8 124.6 . . ?
B9 B8 H8 121.2 . . ?
B12 B8 H8 121.9 . . ?
B3 B8 H8 121.2 . . ?
B7 B8 H8 121.5 . . ?
B3 B9 B8 60.5(3) . . ?
B3 B9 B4 60.0(3) . . ?
B8 B9 B4 108.1(4) . . ?
B3 B9 B10 107.7(4) . . ?
B8 B9 B10 107.0(5) . . ?
B4 B9 B10 59.8(3) . . ?
B3 B9 B12 107.6(5) . . ?
B8 B9 B12 59.4(4) . . ?
B4 B9 B12 107.1(4) . . ?
B10 B9 B12 59.2(4) . . ?
B3 B9 H9 121.5 . . ?
B8 B9 H9 121.8 . . ?
B4 B9 H9 121.8 . . ?
B10 B9 H9 122.3 . . ?
B12 B9 H9 122.5 . . ?
B5 B10 B12 107.3(5) . . ?
B5 B10 B11 59.5(3) . . ?
B12 B10 B11 59.8(4) . . ?
B5 B10 B4 59.9(3) . . ?
B12 B10 B4 108.4(4) . . ?
B11 B10 B4 107.9(4) . . ?
B5 B10 B9 107.7(4) . . ?
B12 B10 B9 60.6(4) . . ?
B11 B10 B9 108.3(5) . . ?
B4 B10 B9 60.0(3) . . ?
B5 B10 H10 122.3 . . ?
B12 B10 H10 121.7 . . ?
B11 B10 H10 121.9 . . ?
B4 B10 H10 121.6 . . ?
B9 B10 H10 121.4 . . ?
B6 B11 B5 60.6(3) . . ?
B6 B11 B7 60.3(3) . . ?
B5 B11 B7 108.0(4) . . ?
B6 B11 B12 108.4(4) . . ?
B5 B11 B12 107.6(4) . . ?
B7 B11 B12 59.5(4) . . ?
B6 B11 B10 108.8(4) . . ?
B5 B11 B10 59.7(3) . . ?
B7 B11 B10 107.6(4) . . ?
B12 B11 B10 60.0(4) . . ?
B6 B11 H11 120.9 . . ?
B5 B11 H11 121.8 . . ?
B7 B11 H11 122.0 . . ?
B12 B11 H11 121.9 . . ?
B10 B11 H11 121.7 . . ?
B7 B12 B8 60.9(4) . . ?
B7 B12 B11 60.1(4) . . ?
B8 B12 B11 108.5(4) . . ?
B7 B12 B10 108.3(4) . . ?
B8 B12 B10 107.4(4) . . ?
B11 B12 B10 60.2(4) . . ?
B7 B12 B9 108.0(4) . . ?
B8 B12 B9 58.8(4) . . ?
B11 B12 B9 108.3(4) . . ?
B10 B12 B9 60.2(4) . . ?
B7 B12 H12 121.2 . . ?
B8 B12 H12 121.9 . . ?
B11 B12 H12 121.3 . . ?
B10 B12 H12 121.8 . . ?
B9 B12 H12 122.0 . . ?
C1 C3 S1 124.6(2) . . ?
C1 C3 S2 123.2(2) . . ?
S1 C3 S2 112.23(19) . . ?
C5 C4 C8 108.6(3) . . ?
C5 C4 C9 126.5(4) . . ?
C8 C4 C9 124.9(4) . . ?
C5 C4 Ir1 71.04(19) . . ?
C8 C4 Ir1 70.0(2) . . ?
C9 C4 Ir1 124.0(3) . . ?
C4 C5 C6 107.7(3) . . ?
C4 C5 C10 126.7(4) . . ?
C6 C5 C10 125.3(4) . . ?
C4 C5 Ir1 70.56(19) . . ?
C6 C5 Ir1 71.65(18) . . ?
C10 C5 Ir1 127.8(3) . . ?
C7 C6 C5 107.9(3) . . ?
C7 C6 C11 127.3(3) . . ?
C5 C6 C11 124.8(3) . . ?
C7 C6 Ir1 71.06(19) . . ?
C5 C6 Ir1 69.52(18) . . ?
C11 C6 Ir1 126.4(3) . . ?
C6 C7 C8 108.4(3) . . ?
C6 C7 C12 125.5(4) . . ?
C8 C7 C12 126.0(4) . . ?
C6 C7 Ir1 71.29(19) . . ?
C8 C7 Ir1 68.77(19) . . ?
C12 C7 Ir1 127.2(3) . . ?
C4 C8 C7 107.2(3) . . ?
C4 C8 C13 126.7(4) . . ?
C7 C8 C13 125.8(4) . . ?
C4 C8 Ir1 71.1(2) . . ?
C7 C8 Ir1 72.26(19) . . ?
C13 C8 Ir1 126.8(3) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B7 -143.5(4) . . . . ?
B5 C1 C2 B7 0.4(5) . . . . ?
B4 C1 C2 B7 67.9(5) . . . . ?
B3 C1 C2 B7 106.5(4) . . . . ?
B6 C1 C2 B7 -39.1(4) . . . . ?
C3 C1 C2 B8 148.7(3) . . . . ?
B5 C1 C2 B8 -67.4(4) . . . . ?
B4 C1 C2 B8 0.2(4) . . . . ?
B3 C1 C2 B8 38.8(3) . . . . ?
B6 C1 C2 B8 -106.9(4) . . . . ?
C3 C1 C2 B3 109.9(3) . . . . ?
B5 C1 C2 B3 -106.1(3) . . . . ?
B4 C1 C2 B3 -38.6(3) . . . . ?
B6 C1 C2 B3 -145.6(3) . . . . ?
C3 C1 C2 B6 -104.4(4) . . . . ?
B5 C1 C2 B6 39.5(3) . . . . ?
B4 C1 C2 B6 107.1(4) . . . . ?
B3 C1 C2 B6 145.6(3) . . . . ?
C3 C1 B3 C2 -107.7(4) . . . . ?
B5 C1 B3 C2 101.2(4) . . . . ?
B4 C1 B3 C2 138.9(4) . . . . ?
B6 C1 B3 C2 32.8(3) . . . . ?
C3 C1 B3 B9 153.9(4) . . . . ?
C2 C1 B3 B9 -98.4(4) . . . . ?
B5 C1 B3 B9 2.8(5) . . . . ?
B4 C1 B3 B9 40.5(4) . . . . ?
B6 C1 B3 B9 -65.5(5) . . . . ?
C3 C1 B3 B8 -143.9(4) . . . . ?
C2 C1 B3 B8 -36.2(4) . . . . ?
B5 C1 B3 B8 65.0(5) . . . . ?
B4 C1 B3 B8 102.7(4) . . . . ?
B6 C1 B3 B8 -3.4(5) . . . . ?
C3 C1 B3 B4 113.4(4) . . . . ?
C2 C1 B3 B4 -138.9(4) . . . . ?
B5 C1 B3 B4 -37.7(4) . . . . ?
B6 C1 B3 B4 -106.1(4) . . . . ?
B7 C2 B3 C1 -101.8(4) . . . . ?
B8 C2 B3 C1 -138.2(4) . . . . ?
B6 C2 B3 C1 -33.1(3) . . . . ?
C1 C2 B3 B9 99.1(4) . . . . ?
B7 C2 B3 B9 -2.7(5) . . . . ?
B8 C2 B3 B9 -39.1(4) . . . . ?
B6 C2 B3 B9 66.0(4) . . . . ?
C1 C2 B3 B8 138.2(4) . . . . ?
B7 C2 B3 B8 36.4(4) . . . . ?
B6 C2 B3 B8 105.1(4) . . . . ?
C1 C2 B3 B4 35.4(3) . . . . ?
B7 C2 B3 B4 -66.4(4) . . . . ?
B8 C2 B3 B4 -102.8(4) . . . . ?
B6 C2 B3 B4 2.3(4) . . . . ?
C3 C1 B4 B3 -108.6(4) . . . . ?
C2 C1 B4 B3 38.3(3) . . . . ?
B5 C1 B4 B3 140.7(4) . . . . ?
B6 C1 B4 B3 105.4(3) . . . . ?
C3 C1 B4 B5 110.6(4) . . . . ?
C2 C1 B4 B5 -102.5(3) . . . . ?
B3 C1 B4 B5 -140.7(4) . . . . ?
B6 C1 B4 B5 -35.4(3) . . . . ?
C3 C1 B4 B10 150.0(4) . . . . ?
C2 C1 B4 B10 -63.2(4) . . . . ?
B5 C1 B4 B10 39.3(3) . . . . ?
B3 C1 B4 B10 -101.4(4) . . . . ?
B6 C1 B4 B10 4.0(5) . . . . ?
C3 C1 B4 B9 -147.7(4) . . . . ?
C2 C1 B4 B9 -0.8(5) . . . . ?
B5 C1 B4 B9 101.6(4) . . . . ?
B3 C1 B4 B9 -39.1(3) . . . . ?
B6 C1 B4 B9 66.3(4) . . . . ?
C2 B3 B4 C1 -34.9(3) . . . . ?
B9 B3 B4 C1 -134.4(4) . . . . ?
B8 B3 B4 C1 -96.5(4) . . . . ?
C1 B3 B4 B5 34.6(3) . . . . ?
C2 B3 B4 B5 -0.3(4) . . . . ?
B9 B3 B4 B5 -99.9(5) . . . . ?
B8 B3 B4 B5 -61.9(4) . . . . ?
C1 B3 B4 B10 97.0(4) . . . . ?
C2 B3 B4 B10 62.1(4) . . . . ?
B9 B3 B4 B10 -37.5(4) . . . . ?
B8 B3 B4 B10 0.5(5) . . . . ?
C1 B3 B4 B9 134.4(4) . . . . ?
C2 B3 B4 B9 99.5(4) . . . . ?
B8 B3 B4 B9 38.0(4) . . . . ?
C3 C1 B5 B11 143.2(4) . . . . ?
C2 C1 B5 B11 0.4(5) . . . . ?
B4 C1 B5 B11 -103.7(4) . . . . ?
B3 C1 B5 B11 -66.2(4) . . . . ?
B6 C1 B5 B11 39.6(4) . . . . ?
C3 C1 B5 B10 -153.4(4) . . . . ?
C2 C1 B5 B10 63.9(5) . . . . ?
B4 C1 B5 B10 -40.3(4) . . . . ?
B3 C1 B5 B10 -2.8(5) . . . . ?
B6 C1 B5 B10 103.1(4) . . . . ?
C3 C1 B5 B4 -113.1(4) . . . . ?
C2 C1 B5 B4 104.1(4) . . . . ?
B3 C1 B5 B4 37.5(4) . . . . ?
B6 C1 B5 B4 143.4(4) . . . . ?
C3 C1 B5 B6 103.5(4) . . . . ?
C2 C1 B5 B6 -39.2(3) . . . . ?
B4 C1 B5 B6 -143.4(4) . . . . ?
B3 C1 B5 B6 -105.8(3) . . . . ?
B3 B4 B5 C1 -34.9(3) . . . . ?
B10 B4 B5 C1 -134.5(4) . . . . ?
B9 B4 B5 C1 -96.8(4) . . . . ?
C1 B4 B5 B11 97.0(4) . . . . ?
B3 B4 B5 B11 62.1(5) . . . . ?
B10 B4 B5 B11 -37.5(4) . . . . ?
B9 B4 B5 B11 0.2(5) . . . . ?
C1 B4 B5 B10 134.5(4) . . . . ?
B3 B4 B5 B10 99.6(5) . . . . ?
B9 B4 B5 B10 37.7(4) . . . . ?
C1 B4 B5 B6 33.3(3) . . . . ?
B3 B4 B5 B6 -1.6(5) . . . . ?
B10 B4 B5 B6 -101.2(4) . . . . ?
B9 B4 B5 B6 -63.5(4) . . . . ?
B7 C2 B6 C1 138.2(4) . . . . ?
B8 C2 B6 C1 101.2(4) . . . . ?
B3 C2 B6 C1 32.9(3) . . . . ?
C1 C2 B6 B11 -97.9(4) . . . . ?
B7 C2 B6 B11 40.3(4) . . . . ?
B8 C2 B6 B11 3.3(5) . . . . ?
B3 C2 B6 B11 -65.0(5) . . . . ?
C1 C2 B6 B7 -138.2(4) . . . . ?
B8 C2 B6 B7 -37.0(5) . . . . ?
B3 C2 B6 B7 -105.3(5) . . . . ?
C1 C2 B6 B5 -36.2(3) . . . . ?
B7 C2 B6 B5 102.0(5) . . . . ?
B8 C2 B6 B5 65.0(4) . . . . ?
B3 C2 B6 B5 -3.3(4) . . . . ?
C3 C1 B6 C2 109.5(3) . . . . ?
B5 C1 B6 C2 -137.4(3) . . . . ?
B4 C1 B6 C2 -101.8(4) . . . . ?
B3 C1 B6 C2 -32.9(3) . . . . ?
C3 C1 B6 B11 -152.4(3) . . . . ?
C2 C1 B6 B11 98.1(4) . . . . ?
B5 C1 B6 B11 -39.4(3) . . . . ?
B4 C1 B6 B11 -3.7(5) . . . . ?
B3 C1 B6 B11 65.2(4) . . . . ?
C3 C1 B6 B7 145.3(4) . . . . ?
C2 C1 B6 B7 35.8(4) . . . . ?
B5 C1 B6 B7 -101.7(4) . . . . ?
B4 C1 B6 B7 -66.0(5) . . . . ?
B3 C1 B6 B7 2.9(5) . . . . ?
C3 C1 B6 B5 -113.0(3) . . . . ?
C2 C1 B6 B5 137.4(3) . . . . ?
B4 C1 B6 B5 35.6(3) . . . . ?
B3 C1 B6 B5 104.6(3) . . . . ?
C1 B5 B6 C2 35.6(3) . . . . ?
B11 B5 B6 C2 -99.0(4) . . . . ?
B10 B5 B6 C2 -61.9(4) . . . . ?
B4 B5 B6 C2 2.9(4) . . . . ?
B11 B5 B6 C1 -134.6(3) . . . . ?
B10 B5 B6 C1 -97.5(4) . . . . ?
B4 B5 B6 C1 -32.8(3) . . . . ?
C1 B5 B6 B11 134.6(3) . . . . ?
B10 B5 B6 B11 37.1(4) . . . . ?
B4 B5 B6 B11 101.9(4) . . . . ?
C1 B5 B6 B7 96.1(3) . . . . ?
B11 B5 B6 B7 -38.5(3) . . . . ?
B10 B5 B6 B7 -1.4(5) . . . . ?
B4 B5 B6 B7 63.4(4) . . . . ?
C1 C2 B7 B12 -63.8(5) . . . . ?
B8 C2 B7 B12 39.0(4) . . . . ?
B3 C2 B7 B12 3.1(5) . . . . ?
B6 C2 B7 B12 -102.8(5) . . . . ?
C1 C2 B7 B11 -1.0(5) . . . . ?
B8 C2 B7 B11 101.8(5) . . . . ?
B3 C2 B7 B11 65.8(5) . . . . ?
B6 C2 B7 B11 -40.1(4) . . . . ?
C1 C2 B7 B6 39.0(4) . . . . ?
B8 C2 B7 B6 141.8(5) . . . . ?
B3 C2 B7 B6 105.9(4) . . . . ?
C1 C2 B7 B8 -102.8(4) . . . . ?
B3 C2 B7 B8 -35.9(4) . . . . ?
B6 C2 B7 B8 -141.8(5) . . . . ?
C1 B6 B7 C2 -35.2(4) . . . . ?
B11 B6 B7 C2 -133.8(4) . . . . ?
B5 B6 B7 C2 -95.6(4) . . . . ?
C2 B6 B7 B12 97.1(4) . . . . ?
C1 B6 B7 B12 61.9(5) . . . . ?
B11 B6 B7 B12 -36.8(4) . . . . ?
B5 B6 B7 B12 1.5(5) . . . . ?
C2 B6 B7 B11 133.8(4) . . . . ?
C1 B6 B7 B11 98.7(4) . . . . ?
B5 B6 B7 B11 38.3(4) . . . . ?
C2 B6 B7 B8 33.9(4) . . . . ?
C1 B6 B7 B8 -1.3(6) . . . . ?
B11 B6 B7 B8 -100.0(6) . . . . ?
B5 B6 B7 B8 -61.7(6) . . . . ?
C1 C2 B8 B9 0.6(5) . . . . ?
B7 C2 B8 B9 -103.3(5) . . . . ?
B3 C2 B8 B9 39.2(4) . . . . ?
B6 C2 B8 B9 -66.7(5) . . . . ?
C1 C2 B8 B12 64.9(5) . . . . ?
B7 C2 B8 B12 -38.9(5) . . . . ?
B3 C2 B8 B12 103.5(5) . . . . ?
B6 C2 B8 B12 -2.3(6) . . . . ?
C1 C2 B8 B3 -38.6(3) . . . . ?
B7 C2 B8 B3 -142.4(4) . . . . ?
B6 C2 B8 B3 -105.8(4) . . . . ?
C1 C2 B8 B7 103.8(4) . . . . ?
B3 C2 B8 B7 142.4(4) . . . . ?
B6 C2 B8 B7 36.6(4) . . . . ?
C1 B3 B8 C2 35.5(3) . . . . ?
B9 B3 B8 C2 135.3(4) . . . . ?
B4 B3 B8 C2 96.6(4) . . . . ?
C1 B3 B8 B9 -99.8(4) . . . . ?
C2 B3 B8 B9 -135.3(4) . . . . ?
B4 B3 B8 B9 -38.6(3) . . . . ?
C1 B3 B8 B12 -60.8(5) . . . . ?
C2 B3 B8 B12 -96.3(4) . . . . ?
B9 B3 B8 B12 38.9(4) . . . . ?
B4 B3 B8 B12 0.3(6) . . . . ?
C1 B3 B8 B7 2.3(6) . . . . ?
C2 B3 B8 B7 -33.2(4) . . . . ?
B9 B3 B8 B7 102.1(5) . . . . ?
B4 B3 B8 B7 63.5(6) . . . . ?
B12 B7 B8 C2 -135.1(4) . . . . ?
B11 B7 B8 C2 -97.2(4) . . . . ?
B6 B7 B8 C2 -34.3(4) . . . . ?
C2 B7 B8 B9 97.1(4) . . . . ?
B12 B7 B8 B9 -38.1(4) . . . . ?
B11 B7 B8 B9 -0.2(5) . . . . ?
B6 B7 B8 B9 62.8(6) . . . . ?
C2 B7 B8 B12 135.1(4) . . . . ?
B11 B7 B8 B12 37.9(4) . . . . ?
B6 B7 B8 B12 100.9(5) . . . . ?
C2 B7 B8 B3 33.6(4) . . . . ?
B12 B7 B8 B3 -101.5(5) . . . . ?
B11 B7 B8 B3 -63.6(6) . . . . ?
B6 B7 B8 B3 -0.7(7) . . . . ?
C1 B3 B9 B8 98.3(4) . . . . ?
C2 B3 B9 B8 38.6(3) . . . . ?
B4 B3 B9 B8 137.5(4) . . . . ?
C1 B3 B9 B4 -39.2(4) . . . . ?
C2 B3 B9 B4 -98.8(4) . . . . ?
B8 B3 B9 B4 -137.5(4) . . . . ?
C1 B3 B9 B10 -1.7(6) . . . . ?
C2 B3 B9 B10 -61.3(6) . . . . ?
B8 B3 B9 B10 -100.0(5) . . . . ?
B4 B3 B9 B10 37.5(5) . . . . ?
C1 B3 B9 B12 60.8(5) . . . . ?
C2 B3 B9 B12 1.1(5) . . . . ?
B8 B3 B9 B12 -37.5(4) . . . . ?
B4 B3 B9 B12 100.0(4) . . . . ?
C2 B8 B9 B3 -39.1(3) . . . . ?
B12 B8 B9 B3 -137.6(4) . . . . ?
B7 B8 B9 B3 -100.5(4) . . . . ?
C2 B8 B9 B4 -1.1(5) . . . . ?
B12 B8 B9 B4 -99.6(4) . . . . ?
B3 B8 B9 B4 38.0(4) . . . . ?
B7 B8 B9 B4 -62.5(5) . . . . ?
C2 B8 B9 B10 62.0(5) . . . . ?
B12 B8 B9 B10 -36.5(4) . . . . ?
B3 B8 B9 B10 101.1(4) . . . . ?
B7 B8 B9 B10 0.6(5) . . . . ?
C2 B8 B9 B12 98.5(4) . . . . ?
B3 B8 B9 B12 137.6(4) . . . . ?
B7 B8 B9 B12 37.1(4) . . . . ?
C1 B4 B9 B3 39.4(3) . . . . ?
B5 B4 B9 B3 100.6(4) . . . . ?
B10 B4 B9 B3 137.8(5) . . . . ?
C1 B4 B9 B8 1.2(5) . . . . ?
B3 B4 B9 B8 -38.2(4) . . . . ?
B5 B4 B9 B8 62.3(5) . . . . ?
B10 B4 B9 B8 99.6(5) . . . . ?
C1 B4 B9 B10 -98.4(5) . . . . ?
B3 B4 B9 B10 -137.8(5) . . . . ?
B5 B4 B9 B10 -37.3(4) . . . . ?
C1 B4 B9 B12 -61.4(5) . . . . ?
B3 B4 B9 B12 -100.8(5) . . . . ?
B5 B4 B9 B12 -0.3(5) . . . . ?
B10 B4 B9 B12 37.0(5) . . . . ?
C1 B5 B10 B12 -62.4(5) . . . . ?
B11 B5 B10 B12 37.3(4) . . . . ?
B4 B5 B10 B12 -101.6(4) . . . . ?
B6 B5 B10 B12 0.7(5) . . . . ?
C1 B5 B10 B11 -99.7(4) . . . . ?
B4 B5 B10 B11 -139.0(4) . . . . ?
B6 B5 B10 B11 -36.6(4) . . . . ?
C1 B5 B10 B4 39.3(4) . . . . ?
B11 B5 B10 B4 139.0(4) . . . . ?
B6 B5 B10 B4 102.3(4) . . . . ?
C1 B5 B10 B9 1.6(6) . . . . ?
B11 B5 B10 B9 101.2(6) . . . . ?
B4 B5 B10 B9 -37.7(5) . . . . ?
B6 B5 B10 B9 64.6(6) . . . . ?
C1 B4 B10 B5 -39.0(3) . . . . ?
B3 B4 B10 B5 -100.9(4) . . . . ?
B9 B4 B10 B5 -137.7(5) . . . . ?
C1 B4 B10 B12 60.8(5) . . . . ?
B3 B4 B10 B12 -1.1(5) . . . . ?
B5 B4 B10 B12 99.7(5) . . . . ?
B9 B4 B10 B12 -38.0(4) . . . . ?
C1 B4 B10 B11 -2.5(5) . . . . ?
B3 B4 B10 B11 -64.4(5) . . . . ?
B5 B4 B10 B11 36.5(4) . . . . ?
B9 B4 B10 B11 -101.2(5) . . . . ?
C1 B4 B10 B9 98.7(4) . . . . ?
B3 B4 B10 B9 36.9(4) . . . . ?
B5 B4 B10 B9 137.7(5) . . . . ?
B3 B9 B10 B5 0.1(7) . . . . ?
B8 B9 B10 B5 -63.7(6) . . . . ?
B4 B9 B10 B5 37.7(4) . . . . ?
B12 B9 B10 B5 -100.3(6) . . . . ?
B3 B9 B10 B12 100.3(5) . . . . ?
B8 B9 B10 B12 36.6(4) . . . . ?
B4 B9 B10 B12 137.9(4) . . . . ?
B3 B9 B10 B11 63.0(6) . . . . ?
B8 B9 B10 B11 -0.8(5) . . . . ?
B4 B9 B10 B11 100.6(4) . . . . ?
B12 B9 B10 B11 -37.4(4) . . . . ?
B3 B9 B10 B4 -37.6(4) . . . . ?
B8 B9 B10 B4 -101.4(4) . . . . ?
B12 B9 B10 B4 -137.9(5) . . . . ?
C2 B6 B11 B5 97.4(4) . . . . ?
C1 B6 B11 B5 38.5(3) . . . . ?
B7 B6 B11 B5 136.7(4) . . . . ?
C2 B6 B11 B7 -39.3(4) . . . . ?
C1 B6 B11 B7 -98.2(4) . . . . ?
B5 B6 B11 B7 -136.7(4) . . . . ?
C2 B6 B11 B12 -2.9(6) . . . . ?
C1 B6 B11 B12 -61.8(6) . . . . ?
B7 B6 B11 B12 36.4(5) . . . . ?
B5 B6 B11 B12 -100.3(5) . . . . ?
C2 B6 B11 B10 60.8(5) . . . . ?
C1 B6 B11 B10 1.9(5) . . . . ?
B7 B6 B11 B10 100.1(4) . . . . ?
B5 B6 B11 B10 -36.6(4) . . . . ?
C1 B5 B11 B6 -39.8(3) . . . . ?
B10 B5 B11 B6 -139.1(4) . . . . ?
B4 B5 B11 B6 -101.6(4) . . . . ?
C1 B5 B11 B7 -1.0(5) . . . . ?
B10 B5 B11 B7 -100.4(5) . . . . ?
B4 B5 B11 B7 -62.9(5) . . . . ?
B6 B5 B11 B7 38.8(4) . . . . ?
C1 B5 B11 B12 61.8(5) . . . . ?
B10 B5 B11 B12 -37.5(4) . . . . ?
B4 B5 B11 B12 0.0(6) . . . . ?
B6 B5 B11 B12 101.6(5) . . . . ?
C1 B5 B11 B10 99.3(4) . . . . ?
B4 B5 B11 B10 37.5(4) . . . . ?
B6 B5 B11 B10 139.1(4) . . . . ?
C2 B7 B11 B6 40.2(4) . . . . ?
B12 B7 B11 B6 139.2(4) . . . . ?
B8 B7 B11 B6 101.6(4) . . . . ?
C2 B7 B11 B5 1.3(6) . . . . ?
B12 B7 B11 B5 100.3(5) . . . . ?
B6 B7 B11 B5 -38.9(4) . . . . ?
B8 B7 B11 B5 62.7(5) . . . . ?
C2 B7 B11 B12 -99.0(5) . . . . ?
B6 B7 B11 B12 -139.2(4) . . . . ?
B8 B7 B11 B12 -37.6(4) . . . . ?
C2 B7 B11 B10 -61.8(5) . . . . ?
B12 B7 B11 B10 37.2(4) . . . . ?
B6 B7 B11 B10 -102.0(4) . . . . ?
B8 B7 B11 B10 -0.3(5) . . . . ?
B5 B10 B11 B6 37.0(3) . . . . ?
B12 B10 B11 B6 -100.9(4) . . . . ?
B4 B10 B11 B6 0.4(5) . . . . ?
B9 B10 B11 B6 -63.2(5) . . . . ?
B12 B10 B11 B5 -137.9(4) . . . . ?
B4 B10 B11 B5 -36.7(4) . . . . ?
B9 B10 B11 B5 -100.2(4) . . . . ?
B5 B10 B11 B7 100.9(4) . . . . ?
B12 B10 B11 B7 -37.0(4) . . . . ?
B4 B10 B11 B7 64.2(5) . . . . ?
B9 B10 B11 B7 0.7(5) . . . . ?
B5 B10 B11 B12 137.9(4) . . . . ?
B4 B10 B11 B12 101.3(4) . . . . ?
B9 B10 B11 B12 37.7(4) . . . . ?
C2 B7 B12 B8 -38.7(4) . . . . ?
B11 B7 B12 B8 -137.6(4) . . . . ?
B6 B7 B12 B8 -101.2(4) . . . . ?
C2 B7 B12 B11 99.0(4) . . . . ?
B6 B7 B12 B11 36.4(4) . . . . ?
B8 B7 B12 B11 137.6(4) . . . . ?
C2 B7 B12 B10 61.5(5) . . . . ?
B11 B7 B12 B10 -37.5(4) . . . . ?
B6 B7 B12 B10 -1.1(5) . . . . ?
B8 B7 B12 B10 100.1(5) . . . . ?
C2 B7 B12 B9 -2.2(5) . . . . ?
B11 B7 B12 B9 -101.2(5) . . . . ?
B6 B7 B12 B9 -64.8(5) . . . . ?
B8 B7 B12 B9 36.5(4) . . . . ?
C2 B8 B12 B7 38.4(4) . . . . ?
B9 B8 B12 B7 138.7(4) . . . . ?
B3 B8 B12 B7 100.7(4) . . . . ?
C2 B8 B12 B11 0.3(7) . . . . ?
B9 B8 B12 B11 100.6(5) . . . . ?
B3 B8 B12 B11 62.7(7) . . . . ?
B7 B8 B12 B11 -38.0(5) . . . . ?
C2 B8 B12 B10 -63.3(6) . . . . ?
B9 B8 B12 B10 37.0(4) . . . . ?
B3 B8 B12 B10 -1.0(6) . . . . ?
B7 B8 B12 B10 -101.7(4) . . . . ?
C2 B8 B12 B9 -100.3(4) . . . . ?
B3 B8 B12 B9 -38.0(4) . . . . ?
B7 B8 B12 B9 -138.7(4) . . . . ?
B6 B11 B12 B7 -36.8(4) . . . . ?
B5 B11 B12 B7 -100.9(5) . . . . ?
B10 B11 B12 B7 -138.2(4) . . . . ?
B6 B11 B12 B8 1.6(7) . . . . ?
B5 B11 B12 B8 -62.5(7) . . . . ?
B7 B11 B12 B8 38.4(5) . . . . ?
B10 B11 B12 B8 -99.9(5) . . . . ?
B6 B11 B12 B10 101.5(5) . . . . ?
B5 B11 B12 B10 37.4(4) . . . . ?
B7 B11 B12 B10 138.2(4) . . . . ?
B6 B11 B12 B9 64.0(7) . . . . ?
B5 B11 B12 B9 -0.2(7) . . . . ?
B7 B11 B12 B9 100.7(5) . . . . ?
B10 B11 B12 B9 -37.5(5) . . . . ?
B5 B10 B12 B7 0.3(5) . . . . ?
B11 B10 B12 B7 37.4(4) . . . . ?
B4 B10 B12 B7 -63.0(5) . . . . ?
B9 B10 B12 B7 -100.7(5) . . . . ?
B5 B10 B12 B8 64.6(6) . . . . ?
B11 B10 B12 B8 101.8(5) . . . . ?
B4 B10 B12 B8 1.3(6) . . . . ?
B9 B10 B12 B8 -36.4(4) . . . . ?
B5 B10 B12 B11 -37.2(4) . . . . ?
B4 B10 B12 B11 -100.5(4) . . . . ?
B9 B10 B12 B11 -138.2(4) . . . . ?
B5 B10 B12 B9 101.0(4) . . . . ?
B11 B10 B12 B9 138.2(4) . . . . ?
B4 B10 B12 B9 37.7(4) . . . . ?
B3 B9 B12 B7 0.7(6) . . . . ?
B8 B9 B12 B7 -37.4(4) . . . . ?
B4 B9 B12 B7 63.9(5) . . . . ?
B10 B9 B12 B7 101.2(4) . . . . ?
B3 B9 B12 B8 38.0(4) . . . . ?
B4 B9 B12 B8 101.2(4) . . . . ?
B10 B9 B12 B8 138.5(4) . . . . ?
B3 B9 B12 B11 -62.9(6) . . . . ?
B8 B9 B12 B11 -101.0(5) . . . . ?
B4 B9 B12 B11 0.3(6) . . . . ?
B10 B9 B12 B11 37.6(4) . . . . ?
B3 B9 B12 B10 -100.5(4) . . . . ?
B8 B9 B12 B10 -138.5(4) . . . . ?
B4 B9 B12 B10 -37.3(4) . . . . ?
C2 C1 C3 S1 -28.0(5) . . . . ?
B5 C1 C3 S1 -168.0(3) . . . . ?
B4 C1 C3 S1 116.8(4) . . . . ?
B3 C1 C3 S1 43.1(5) . . . . ?
B6 C1 C3 S1 -97.2(4) . . . . ?
C2 C1 C3 S2 151.3(3) . . . . ?
B5 C1 C3 S2 11.2(5) . . . . ?
B4 C1 C3 S2 -63.9(4) . . . . ?
B3 C1 C3 S2 -137.7(3) . . . . ?
B6 C1 C3 S2 82.0(4) . . . . ?
Ir1 S1 C3 C1 177.4(3) . . . . ?
Ir1 S1 C3 S2 -1.89(18) . . . . ?
Ir1 S2 C3 C1 -177.4(3) . . . . ?
Ir1 S2 C3 S1 1.91(18) . . . . ?
C8 C4 C5 C6 2.2(4) . . . . ?
C9 C4 C5 C6 -178.8(4) . . . . ?
Ir1 C4 C5 C6 62.4(2) . . . . ?
C8 C4 C5 C10 176.7(3) . . . . ?
C9 C4 C5 C10 -4.3(6) . . . . ?
Ir1 C4 C5 C10 -123.1(4) . . . . ?
C8 C4 C5 Ir1 -60.2(2) . . . . ?
C9 C4 C5 Ir1 118.8(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C10 C5 C6 C7 -175.3(3) . . . . ?
Ir1 C5 C6 C7 61.0(2) . . . . ?
C4 C5 C6 C11 177.5(3) . . . . ?
C10 C5 C6 C11 2.9(6) . . . . ?
Ir1 C5 C6 C11 -120.8(3) . . . . ?
C4 C5 C6 Ir1 -61.7(2) . . . . ?
C10 C5 C6 Ir1 123.8(4) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C11 C6 C7 C8 -179.2(3) . . . . ?
Ir1 C6 C7 C8 58.9(2) . . . . ?
C5 C6 C7 C12 177.1(4) . . . . ?
C11 C6 C7 C12 -1.0(6) . . . . ?
Ir1 C6 C7 C12 -122.9(4) . . . . ?
C5 C6 C7 Ir1 -60.0(2) . . . . ?
C11 C6 C7 Ir1 121.9(4) . . . . ?
C5 C4 C8 C7 -2.9(4) . . . . ?
C9 C4 C8 C7 178.2(4) . . . . ?
Ir1 C4 C8 C7 -63.7(2) . . . . ?
C5 C4 C8 C13 -176.8(4) . . . . ?
C9 C4 C8 C13 4.2(6) . . . . ?
Ir1 C4 C8 C13 122.4(4) . . . . ?
C5 C4 C8 Ir1 60.8(2) . . . . ?
C9 C4 C8 Ir1 -118.2(4) . . . . ?
C6 C7 C8 C4 2.4(4) . . . . ?
C12 C7 C8 C4 -175.8(4) . . . . ?
Ir1 C7 C8 C4 62.9(2) . . . . ?
C6 C7 C8 C13 176.4(4) . . . . ?
C12 C7 C8 C13 -1.8(6) . . . . ?
Ir1 C7 C8 C13 -123.1(4) . . . . ?
C6 C7 C8 Ir1 -60.5(2) . . . . ?
C12 C7 C8 Ir1 121.3(4) . . . . ?

_refine_diff_density_max         0.827
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_ga_200730b_a
_database_code_depnum_ccdc_archive 'CCDC 2042336'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H26 B10 Cl Rh S2'
_chemical_formula_weight         492.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0161 2.8414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3454(4)
_cell_length_b                   13.2555(4)
_cell_length_c                   13.4524(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.9040(10)
_cell_angle_gamma                90
_cell_volume                     2158.45(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      59.28

_exptl_crystal_description       sheet
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.250
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37499
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.176
_diffrn_reflns_theta_max         58.985
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4709
_reflns_number_gt                3748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+2.2072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4709
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.56216(2) 0.62311(2) 0.23295(2) 0.01728(7) Uani 1 1 d . . . . .
S1 S 0.69214(6) 0.74940(5) 0.33334(6) 0.02387(15) Uani 1 1 d . . . . .
S2 S 0.70481(5) 0.62648(6) 0.16816(6) 0.02488(15) Uani 1 1 d . . . . .
Cl1 Cl 0.45401(6) 0.74506(5) 0.10076(7) 0.03134(17) Uani 1 1 d . . . . .
C1 C 0.8745(2) 0.7623(2) 0.2848(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.9611(2) 0.6925(2) 0.2565(3) 0.0244(6) Uani 1 1 d . . . . .
H2 H 0.937(3) 0.629(3) 0.226(3) 0.035(9) Uiso 1 1 d . . . . .
B3 B 0.8995(3) 0.7932(3) 0.1722(3) 0.0257(7) Uani 1 1 d . . . . .
H3 H 0.837410 0.787642 0.084773 0.031 Uiso 1 1 calc R U . . .
B4 B 0.8915(3) 0.8865(3) 0.2640(3) 0.0276(7) Uani 1 1 d . . . . .
H4 H 0.823688 0.943997 0.236487 0.033 Uiso 1 1 calc R U . . .
B5 B 0.9443(3) 0.8340(3) 0.3980(3) 0.0250(7) Uani 1 1 d . . . . .
H5 H 0.910987 0.857341 0.458332 0.030 Uiso 1 1 calc R U . . .
B6 B 0.9856(3) 0.7079(3) 0.3920(3) 0.0257(7) Uani 1 1 d . . . . .
H6 H 0.978945 0.647482 0.447075 0.031 Uiso 1 1 calc R U . . .
B7 B 1.0415(3) 0.7631(3) 0.2134(3) 0.0327(9) Uani 1 1 d . . . . .
H7 H 1.073240 0.738673 0.152295 0.039 Uiso 1 1 calc R U . . .
B8 B 1.0001(3) 0.8897(3) 0.2202(3) 0.0369(9) Uani 1 1 d . . . . .
H8 H 1.005069 0.950026 0.164168 0.044 Uiso 1 1 calc R U . . .
B9 B 1.0285(3) 0.9144(3) 0.3601(3) 0.0350(9) Uani 1 1 d . . . . .
H9 H 1.052500 0.991495 0.396427 0.042 Uiso 1 1 calc R U . . .
B10 B 1.0861(3) 0.8031(3) 0.4382(3) 0.0318(8) Uani 1 1 d . . . . .
H10 H 1.148167 0.806444 0.525763 0.038 Uiso 1 1 calc R U . . .
B11 B 1.0934(3) 0.7099(3) 0.3472(3) 0.0333(9) Uani 1 1 d . . . . .
H11 H 1.158876 0.650147 0.373326 0.040 Uiso 1 1 calc R U . . .
B12 B 1.1208(3) 0.8377(3) 0.3288(3) 0.0390(10) Uani 1 1 d . . . . .
H12 H 1.205852 0.864152 0.344380 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7643(2) 0.7162(2) 0.2627(2) 0.0196(6) Uani 1 1 d . . . . .
C4 C 0.4423(2) 0.5732(2) 0.2920(2) 0.0206(6) Uani 1 1 d . . . . .
C5 C 0.4254(2) 0.5166(2) 0.1941(2) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.5238(2) 0.4624(2) 0.2135(2) 0.0210(6) Uani 1 1 d . . . . .
C7 C 0.6038(2) 0.4852(2) 0.3238(2) 0.0236(6) Uani 1 1 d . . . . .
C8 C 0.5517(2) 0.5511(2) 0.3731(2) 0.0236(6) Uani 1 1 d . . . . .
C9 C 0.3554(3) 0.6346(2) 0.3071(3) 0.0306(7) Uani 1 1 d . . . . .
H9A H 0.298349 0.589709 0.309960 0.046 Uiso 1 1 calc R U . . .
H9B H 0.321935 0.681553 0.245574 0.046 Uiso 1 1 calc R U . . .
H9C H 0.389118 0.672812 0.375736 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3207(2) 0.5165(2) 0.0921(3) 0.0267(7) Uani 1 1 d . . . . .
H10A H 0.328319 0.471024 0.038204 0.040 Uiso 1 1 calc R U . . .
H10B H 0.305148 0.584938 0.061961 0.040 Uiso 1 1 calc R U . . .
H10C H 0.259879 0.493349 0.108990 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5399(3) 0.3920(2) 0.1351(3) 0.0335(8) Uani 1 1 d . . . . .
H11A H 0.524160 0.322881 0.149964 0.050 Uiso 1 1 calc R U . . .
H11B H 0.616490 0.396367 0.143738 0.050 Uiso 1 1 calc R U . . .
H11C H 0.489759 0.410599 0.059942 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7183(2) 0.4413(3) 0.3796(3) 0.0376(8) Uani 1 1 d . . . . .
H12A H 0.715322 0.378105 0.416126 0.056 Uiso 1 1 calc R U . . .
H12B H 0.766789 0.489251 0.433990 0.056 Uiso 1 1 calc R U . . .
H12C H 0.747233 0.427832 0.324925 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6040(3) 0.5893(3) 0.4874(3) 0.0371(8) Uani 1 1 d . . . . .
H13A H 0.571614 0.654648 0.491434 0.056 Uiso 1 1 calc R U . . .
H13B H 0.683618 0.597291 0.509920 0.056 Uiso 1 1 calc R U . . .
H13C H 0.591341 0.541160 0.536169 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C7 2.138(3) . ?
Rh1 C4 2.167(3) . ?
Rh1 C8 2.169(3) . ?
Rh1 C6 2.180(3) . ?
Rh1 C5 2.190(3) . ?
Rh1 S1 2.3797(7) . ?
Rh1 Cl1 2.3868(7) . ?
Rh1 S2 2.4049(7) . ?
S1 C3 1.672(3) . ?
S2 C3 1.676(3) . ?
C1 C3 1.502(4) . ?
C1 C2 1.645(4) . ?
C1 B5 1.702(4) . ?
C1 B4 1.702(4) . ?
C1 B6 1.730(4) . ?
C1 B3 1.733(5) . ?
C2 B11 1.687(5) . ?
C2 B7 1.699(5) . ?
C2 B3 1.720(5) . ?
C2 B6 1.722(5) . ?
C2 H2 0.93(4) . ?
B3 B8 1.768(5) . ?
B3 B7 1.780(5) . ?
B3 B4 1.783(5) . ?
B3 H3 1.1200 . ?
B4 B9 1.777(5) . ?
B4 B5 1.779(5) . ?
B4 B8 1.780(5) . ?
B4 H4 1.1200 . ?
B5 B9 1.772(5) . ?
B5 B6 1.773(5) . ?
B5 B10 1.784(5) . ?
B5 H5 1.1200 . ?
B6 B10 1.754(5) . ?
B6 B11 1.780(5) . ?
B6 H6 1.1200 . ?
B7 B12 1.768(6) . ?
B7 B11 1.780(5) . ?
B7 B8 1.780(6) . ?
B7 H7 1.1200 . ?
B8 B9 1.787(6) . ?
B8 B12 1.795(6) . ?
B8 H8 1.1200 . ?
B9 B12 1.779(6) . ?
B9 B10 1.786(6) . ?
B9 H9 1.1200 . ?
B10 B11 1.771(6) . ?
B10 B12 1.778(6) . ?
B10 H10 1.1200 . ?
B11 B12 1.773(6) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C4 C8 1.437(4) . ?
C4 C5 1.448(4) . ?
C4 C9 1.500(4) . ?
C5 C6 1.421(4) . ?
C5 C10 1.490(4) . ?
C6 C7 1.448(4) . ?
C6 C11 1.491(4) . ?
C7 C8 1.441(4) . ?
C7 C12 1.507(4) . ?
C8 C13 1.485(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Rh1 C4 65.42(11) . . ?
C7 Rh1 C8 39.07(11) . . ?
C4 Rh1 C8 38.70(10) . . ?
C7 Rh1 C6 39.17(11) . . ?
C4 Rh1 C6 64.76(11) . . ?
C8 Rh1 C6 64.94(11) . . ?
C7 Rh1 C5 64.85(10) . . ?
C4 Rh1 C5 38.83(11) . . ?
C8 Rh1 C5 64.61(11) . . ?
C6 Rh1 C5 37.96(10) . . ?
C7 Rh1 S1 108.98(8) . . ?
C4 Rh1 S1 118.73(8) . . ?
C8 Rh1 S1 96.59(8) . . ?
C6 Rh1 S1 146.46(8) . . ?
C5 Rh1 S1 157.54(8) . . ?
C7 Rh1 Cl1 159.22(8) . . ?
C4 Rh1 Cl1 99.90(8) . . ?
C8 Rh1 Cl1 134.87(8) . . ?
C6 Rh1 Cl1 122.31(8) . . ?
C5 Rh1 Cl1 94.43(7) . . ?
S1 Rh1 Cl1 90.80(3) . . ?
C7 Rh1 S2 99.66(8) . . ?
C4 Rh1 S2 163.25(8) . . ?
C8 Rh1 S2 132.34(8) . . ?
C6 Rh1 S2 99.00(8) . . ?
C5 Rh1 S2 129.29(8) . . ?
S1 Rh1 S2 72.15(2) . . ?
Cl1 Rh1 S2 92.29(3) . . ?
C3 S1 Rh1 87.06(10) . . ?
C3 S2 Rh1 86.15(10) . . ?
C3 C1 C2 116.7(2) . . ?
C3 C1 B5 121.7(2) . . ?
C2 C1 B5 110.4(2) . . ?
C3 C1 B4 123.3(2) . . ?
C2 C1 B4 110.5(2) . . ?
B5 C1 B4 63.01(19) . . ?
C3 C1 B6 114.8(2) . . ?
C2 C1 B6 61.31(18) . . ?
B5 C1 B6 62.20(19) . . ?
B4 C1 B6 114.4(2) . . ?
C3 C1 B3 117.1(2) . . ?
C2 C1 B3 61.16(19) . . ?
B5 C1 B3 114.6(2) . . ?
B4 C1 B3 62.5(2) . . ?
B6 C1 B3 114.5(2) . . ?
C1 C2 B11 112.3(2) . . ?
C1 C2 B7 112.0(3) . . ?
B11 C2 B7 63.4(2) . . ?
C1 C2 B3 61.94(18) . . ?
B11 C2 B3 115.8(3) . . ?
B7 C2 B3 62.8(2) . . ?
C1 C2 B6 61.79(18) . . ?
B11 C2 B6 62.9(2) . . ?
B7 C2 B6 115.5(2) . . ?
B3 C2 B6 115.5(2) . . ?
C1 C2 H2 117(2) . . ?
B11 C2 H2 120(2) . . ?
B7 C2 H2 120(2) . . ?
B3 C2 H2 116(2) . . ?
B6 C2 H2 116(2) . . ?
C2 B3 C1 56.90(17) . . ?
C2 B3 B8 104.0(3) . . ?
C1 B3 B8 104.3(2) . . ?
C2 B3 B7 58.1(2) . . ?
C1 B3 B7 104.3(2) . . ?
B8 B3 B7 60.2(2) . . ?
C2 B3 B4 103.5(2) . . ?
C1 B3 B4 57.89(18) . . ?
B8 B3 B4 60.2(2) . . ?
B7 B3 B4 107.8(2) . . ?
C2 B3 H3 125.4 . . ?
C1 B3 H3 124.9 . . ?
B8 B3 H3 122.9 . . ?
B7 B3 H3 122.2 . . ?
B4 B3 H3 122.6 . . ?
C1 B4 B9 104.4(3) . . ?
C1 B4 B5 58.49(18) . . ?
B9 B4 B5 59.8(2) . . ?
C1 B4 B8 105.1(3) . . ?
B9 B4 B8 60.3(2) . . ?
B5 B4 B8 108.3(3) . . ?
C1 B4 B3 59.58(18) . . ?
B9 B4 B3 107.8(3) . . ?
B5 B4 B3 108.5(2) . . ?
B8 B4 B3 59.5(2) . . ?
C1 B4 H4 124.6 . . ?
B9 B4 H4 122.6 . . ?
B5 B4 H4 121.4 . . ?
B8 B4 H4 122.2 . . ?
B3 B4 H4 121.3 . . ?
C1 B5 B9 104.6(3) . . ?
C1 B5 B6 59.68(18) . . ?
B9 B5 B6 107.9(3) . . ?
C1 B5 B4 58.50(18) . . ?
B9 B5 B4 60.1(2) . . ?
B6 B5 B4 108.7(3) . . ?
C1 B5 B10 104.7(2) . . ?
B9 B5 B10 60.3(2) . . ?
B6 B5 B10 59.1(2) . . ?
B4 B5 B10 108.3(3) . . ?
C1 B5 H5 124.6 . . ?
B9 B5 H5 122.4 . . ?
B6 B5 H5 121.3 . . ?
B4 B5 H5 121.2 . . ?
B10 B5 H5 122.6 . . ?
C2 B6 C1 56.90(17) . . ?
C2 B6 B10 103.6(3) . . ?
C1 B6 B10 104.7(2) . . ?
C2 B6 B5 103.7(2) . . ?
C1 B6 B5 58.12(18) . . ?
B10 B6 B5 60.8(2) . . ?
C2 B6 B11 57.56(19) . . ?
C1 B6 B11 104.1(2) . . ?
B10 B6 B11 60.1(2) . . ?
B5 B6 B11 108.3(3) . . ?
C2 B6 H6 125.7 . . ?
C1 B6 H6 124.8 . . ?
B10 B6 H6 122.8 . . ?
B5 B6 H6 122.1 . . ?
B11 B6 H6 122.4 . . ?
C2 B7 B12 103.8(3) . . ?
C2 B7 B11 58.0(2) . . ?
B12 B7 B11 60.0(2) . . ?
C2 B7 B8 104.3(3) . . ?
B12 B7 B8 60.8(2) . . ?
B11 B7 B8 108.6(3) . . ?
C2 B7 B3 59.19(19) . . ?
B12 B7 B3 108.3(3) . . ?
B11 B7 B3 108.3(3) . . ?
B8 B7 B3 59.5(2) . . ?
C2 B7 H7 125.4 . . ?
B12 B7 H7 122.3 . . ?
B11 B7 H7 121.4 . . ?
B8 B7 H7 122.1 . . ?
B3 B7 H7 121.2 . . ?
B3 B8 B4 60.3(2) . . ?
B3 B8 B7 60.2(2) . . ?
B4 B8 B7 107.9(3) . . ?
B3 B8 B9 108.0(3) . . ?
B4 B8 B9 59.8(2) . . ?
B7 B8 B9 107.1(3) . . ?
B3 B8 B12 107.6(3) . . ?
B4 B8 B12 107.4(3) . . ?
B7 B8 B12 59.3(2) . . ?
B9 B8 B12 59.6(2) . . ?
B3 B8 H8 121.4 . . ?
B4 B8 H8 121.7 . . ?
B7 B8 H8 122.1 . . ?
B9 B8 H8 122.1 . . ?
B12 B8 H8 122.4 . . ?
B5 B9 B4 60.2(2) . . ?
B5 B9 B12 108.1(3) . . ?
B4 B9 B12 108.2(3) . . ?
B5 B9 B10 60.2(2) . . ?
B4 B9 B10 108.2(3) . . ?
B12 B9 B10 59.8(2) . . ?
B5 B9 B8 108.3(2) . . ?
B4 B9 B8 59.9(2) . . ?
B12 B9 B8 60.4(2) . . ?
B10 B9 B8 108.4(3) . . ?
B5 B9 H9 121.5 . . ?
B4 B9 H9 121.7 . . ?
B12 B9 H9 121.6 . . ?
B10 B9 H9 121.6 . . ?
B8 B9 H9 121.4 . . ?
B6 B10 B11 60.6(2) . . ?
B6 B10 B12 108.6(3) . . ?
B11 B10 B12 59.9(2) . . ?
B6 B10 B5 60.14(19) . . ?
B11 B10 B5 108.2(2) . . ?
B12 B10 B5 107.6(3) . . ?
B6 B10 B9 108.0(2) . . ?
B11 B10 B9 107.8(3) . . ?
B12 B10 B9 59.9(2) . . ?
B5 B10 B9 59.5(2) . . ?
B6 B10 H10 121.2 . . ?
B11 B10 H10 121.5 . . ?
B12 B10 H10 121.7 . . ?
B5 B10 H10 122.0 . . ?
B9 B10 H10 122.0 . . ?
C2 B11 B10 104.4(2) . . ?
C2 B11 B12 104.1(3) . . ?
B10 B11 B12 60.2(2) . . ?
C2 B11 B6 59.51(19) . . ?
B10 B11 B6 59.2(2) . . ?
B12 B11 B6 107.7(3) . . ?
C2 B11 B7 58.63(19) . . ?
B10 B11 B7 108.1(3) . . ?
B12 B11 B7 59.7(2) . . ?
B6 B11 B7 108.8(2) . . ?
C2 B11 H11 124.8 . . ?
B10 B11 H11 122.6 . . ?
B12 B11 H11 122.7 . . ?
B6 B11 H11 121.2 . . ?
B7 B11 H11 121.2 . . ?
B7 B12 B11 60.3(2) . . ?
B7 B12 B10 108.3(3) . . ?
B11 B12 B10 59.8(2) . . ?
B7 B12 B9 108.0(3) . . ?
B11 B12 B9 108.0(3) . . ?
B10 B12 B9 60.3(2) . . ?
B7 B12 B8 60.0(2) . . ?
B11 B12 B8 108.3(3) . . ?
B10 B12 B8 108.4(3) . . ?
B9 B12 B8 60.0(2) . . ?
B7 B12 H12 121.6 . . ?
B11 B12 H12 121.6 . . ?
B10 B12 H12 121.5 . . ?
B9 B12 H12 121.7 . . ?
B8 B12 H12 121.6 . . ?
C1 C3 S1 122.0(2) . . ?
C1 C3 S2 123.4(2) . . ?
S1 C3 S2 114.56(15) . . ?
C8 C4 C5 107.7(2) . . ?
C8 C4 C9 127.2(3) . . ?
C5 C4 C9 124.8(3) . . ?
C8 C4 Rh1 70.72(15) . . ?
C5 C4 Rh1 71.44(15) . . ?
C9 C4 Rh1 128.1(2) . . ?
C6 C5 C4 108.4(2) . . ?
C6 C5 C10 127.1(3) . . ?
C4 C5 C10 124.4(2) . . ?
C6 C5 Rh1 70.65(15) . . ?
C4 C5 Rh1 69.73(14) . . ?
C10 C5 Rh1 125.7(2) . . ?
C5 C6 C7 108.0(2) . . ?
C5 C6 C11 125.7(3) . . ?
C7 C6 C11 126.2(3) . . ?
C5 C6 Rh1 71.39(15) . . ?
C7 C6 Rh1 68.85(15) . . ?
C11 C6 Rh1 126.8(2) . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 C12 126.1(3) . . ?
C6 C7 C12 125.8(3) . . ?
C8 C7 Rh1 71.62(16) . . ?
C6 C7 Rh1 71.99(15) . . ?
C12 C7 Rh1 125.5(2) . . ?
C4 C8 C7 107.9(3) . . ?
C4 C8 C13 126.9(3) . . ?
C7 C8 C13 125.2(3) . . ?
C4 C8 Rh1 70.57(16) . . ?
C7 C8 Rh1 69.31(16) . . ?
C13 C8 Rh1 125.1(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B11 -143.9(3) . . . . ?
B5 C1 C2 B11 0.7(3) . . . . ?
B4 C1 C2 B11 68.5(3) . . . . ?
B6 C1 C2 B11 -38.9(2) . . . . ?
B3 C1 C2 B11 108.3(3) . . . . ?
C3 C1 C2 B7 146.9(3) . . . . ?
B5 C1 C2 B7 -68.5(3) . . . . ?
B4 C1 C2 B7 -0.7(3) . . . . ?
B6 C1 C2 B7 -108.0(3) . . . . ?
B3 C1 C2 B7 39.1(2) . . . . ?
C3 C1 C2 B3 107.8(3) . . . . ?
B5 C1 C2 B3 -107.6(2) . . . . ?
B4 C1 C2 B3 -39.8(2) . . . . ?
B6 C1 C2 B3 -147.2(2) . . . . ?
C3 C1 C2 B6 -105.0(3) . . . . ?
B5 C1 C2 B6 39.6(2) . . . . ?
B4 C1 C2 B6 107.4(2) . . . . ?
B3 C1 C2 B6 147.2(2) . . . . ?
B11 C2 B3 C1 -102.7(3) . . . . ?
B7 C2 B3 C1 -138.8(3) . . . . ?
B6 C2 B3 C1 -32.0(2) . . . . ?
C1 C2 B3 B8 98.2(3) . . . . ?
B11 C2 B3 B8 -4.6(3) . . . . ?
B7 C2 B3 B8 -40.7(2) . . . . ?
B6 C2 B3 B8 66.2(3) . . . . ?
C1 C2 B3 B7 138.8(3) . . . . ?
B11 C2 B3 B7 36.1(3) . . . . ?
B6 C2 B3 B7 106.9(3) . . . . ?
C1 C2 B3 B4 36.1(2) . . . . ?
B11 C2 B3 B4 -66.7(3) . . . . ?
B7 C2 B3 B4 -102.8(3) . . . . ?
B6 C2 B3 B4 4.1(3) . . . . ?
C3 C1 B3 C2 -107.2(3) . . . . ?
B5 C1 B3 C2 100.7(3) . . . . ?
B4 C1 B3 C2 137.5(2) . . . . ?
B6 C1 B3 C2 31.5(2) . . . . ?
C3 C1 B3 B8 155.3(3) . . . . ?
C2 C1 B3 B8 -97.5(3) . . . . ?
B5 C1 B3 B8 3.1(3) . . . . ?
B4 C1 B3 B8 39.9(2) . . . . ?
B6 C1 B3 B8 -66.1(3) . . . . ?
C3 C1 B3 B7 -142.3(2) . . . . ?
C2 C1 B3 B7 -35.2(2) . . . . ?
B5 C1 B3 B7 65.5(3) . . . . ?
B4 C1 B3 B7 102.3(3) . . . . ?
B6 C1 B3 B7 -3.7(3) . . . . ?
C3 C1 B3 B4 115.4(3) . . . . ?
C2 C1 B3 B4 -137.5(2) . . . . ?
B5 C1 B3 B4 -36.8(2) . . . . ?
B6 C1 B3 B4 -106.0(3) . . . . ?
C3 C1 B4 B9 151.7(3) . . . . ?
C2 C1 B4 B9 -63.2(3) . . . . ?
B5 C1 B4 B9 39.9(2) . . . . ?
B6 C1 B4 B9 3.7(3) . . . . ?
B3 C1 B4 B9 -102.4(3) . . . . ?
C3 C1 B4 B5 111.8(3) . . . . ?
C2 C1 B4 B5 -103.1(2) . . . . ?
B6 C1 B4 B5 -36.3(2) . . . . ?
B3 C1 B4 B5 -142.3(2) . . . . ?
C3 C1 B4 B8 -145.7(3) . . . . ?
C2 C1 B4 B8 -0.6(3) . . . . ?
B5 C1 B4 B8 102.5(3) . . . . ?
B6 C1 B4 B8 66.3(3) . . . . ?
B3 C1 B4 B8 -39.8(2) . . . . ?
C3 C1 B4 B3 -105.9(3) . . . . ?
C2 C1 B4 B3 39.2(2) . . . . ?
B5 C1 B4 B3 142.3(2) . . . . ?
B6 C1 B4 B3 106.0(3) . . . . ?
C2 B3 B4 C1 -35.60(19) . . . . ?
B8 B3 B4 C1 -134.2(3) . . . . ?
B7 B3 B4 C1 -96.0(3) . . . . ?
C2 B3 B4 B9 61.0(3) . . . . ?
C1 B3 B4 B9 96.6(3) . . . . ?
B8 B3 B4 B9 -37.6(3) . . . . ?
B7 B3 B4 B9 0.6(3) . . . . ?
C2 B3 B4 B5 -2.3(3) . . . . ?
C1 B3 B4 B5 33.3(2) . . . . ?
B8 B3 B4 B5 -100.8(3) . . . . ?
B7 B3 B4 B5 -62.6(3) . . . . ?
C2 B3 B4 B8 98.6(3) . . . . ?
C1 B3 B4 B8 134.2(3) . . . . ?
B7 B3 B4 B8 38.2(3) . . . . ?
C3 C1 B5 B9 -154.2(3) . . . . ?
C2 C1 B5 B9 63.2(3) . . . . ?
B4 C1 B5 B9 -40.1(2) . . . . ?
B6 C1 B5 B9 102.4(3) . . . . ?
B3 C1 B5 B9 -3.5(3) . . . . ?
C3 C1 B5 B6 103.4(3) . . . . ?
C2 C1 B5 B6 -39.2(2) . . . . ?
B4 C1 B5 B6 -142.5(2) . . . . ?
B3 C1 B5 B6 -105.9(3) . . . . ?
C3 C1 B5 B4 -114.1(3) . . . . ?
C2 C1 B5 B4 103.3(3) . . . . ?
B6 C1 B5 B4 142.5(2) . . . . ?
B3 C1 B5 B4 36.6(2) . . . . ?
C3 C1 B5 B10 143.2(3) . . . . ?
C2 C1 B5 B10 0.6(3) . . . . ?
B4 C1 B5 B10 -102.7(3) . . . . ?
B6 C1 B5 B10 39.8(2) . . . . ?
B3 C1 B5 B10 -66.0(3) . . . . ?
B9 B4 B5 C1 -134.0(3) . . . . ?
B8 B4 B5 C1 -96.8(3) . . . . ?
B3 B4 B5 C1 -33.8(2) . . . . ?
C1 B4 B5 B9 134.0(3) . . . . ?
B8 B4 B5 B9 37.2(3) . . . . ?
B3 B4 B5 B9 100.2(3) . . . . ?
C1 B4 B5 B6 33.7(2) . . . . ?
B9 B4 B5 B6 -100.3(3) . . . . ?
B8 B4 B5 B6 -63.2(3) . . . . ?
B3 B4 B5 B6 -0.1(3) . . . . ?
C1 B4 B5 B10 96.4(3) . . . . ?
B9 B4 B5 B10 -37.6(3) . . . . ?
B8 B4 B5 B10 -0.5(3) . . . . ?
B3 B4 B5 B10 62.6(3) . . . . ?
B11 C2 B6 C1 139.3(3) . . . . ?
B7 C2 B6 C1 102.5(3) . . . . ?
B3 C2 B6 C1 32.0(2) . . . . ?
C1 C2 B6 B10 -98.9(2) . . . . ?
B11 C2 B6 B10 40.4(2) . . . . ?
B7 C2 B6 B10 3.6(3) . . . . ?
B3 C2 B6 B10 -66.9(3) . . . . ?
C1 C2 B6 B5 -36.2(2) . . . . ?
B11 C2 B6 B5 103.1(3) . . . . ?
B7 C2 B6 B5 66.3(3) . . . . ?
B3 C2 B6 B5 -4.2(3) . . . . ?
C1 C2 B6 B11 -139.3(3) . . . . ?
B7 C2 B6 B11 -36.8(3) . . . . ?
B3 C2 B6 B11 -107.3(3) . . . . ?
C3 C1 B6 C2 108.2(3) . . . . ?
B5 C1 B6 C2 -137.5(2) . . . . ?
B4 C1 B6 C2 -101.0(3) . . . . ?
B3 C1 B6 C2 -31.4(2) . . . . ?
C3 C1 B6 B10 -154.9(3) . . . . ?
C2 C1 B6 B10 96.9(3) . . . . ?
B5 C1 B6 B10 -40.7(2) . . . . ?
B4 C1 B6 B10 -4.1(3) . . . . ?
B3 C1 B6 B10 65.4(3) . . . . ?
C3 C1 B6 B5 -114.3(3) . . . . ?
C2 C1 B6 B5 137.5(2) . . . . ?
B4 C1 B6 B5 36.6(2) . . . . ?
B3 C1 B6 B5 106.1(3) . . . . ?
C3 C1 B6 B11 142.8(3) . . . . ?
C2 C1 B6 B11 34.6(2) . . . . ?
B5 C1 B6 B11 -103.0(3) . . . . ?
B4 C1 B6 B11 -66.4(3) . . . . ?
B3 C1 B6 B11 3.1(3) . . . . ?
C1 B5 B6 C2 35.6(2) . . . . ?
B9 B5 B6 C2 -61.2(3) . . . . ?
B4 B5 B6 C2 2.4(3) . . . . ?
B10 B5 B6 C2 -98.2(3) . . . . ?
B9 B5 B6 C1 -96.8(3) . . . . ?
B4 B5 B6 C1 -33.2(2) . . . . ?
B10 B5 B6 C1 -133.8(3) . . . . ?
C1 B5 B6 B10 133.8(3) . . . . ?
B9 B5 B6 B10 36.9(3) . . . . ?
B4 B5 B6 B10 100.6(3) . . . . ?
C1 B5 B6 B11 95.5(3) . . . . ?
B9 B5 B6 B11 -1.3(3) . . . . ?
B4 B5 B6 B11 62.3(3) . . . . ?
B10 B5 B6 B11 -38.2(2) . . . . ?
C1 C2 B7 B12 64.5(3) . . . . ?
B11 C2 B7 B12 -40.4(3) . . . . ?
B3 C2 B7 B12 103.3(3) . . . . ?
B6 C2 B7 B12 -3.7(4) . . . . ?
C1 C2 B7 B11 104.8(3) . . . . ?
B3 C2 B7 B11 143.6(3) . . . . ?
B6 C2 B7 B11 36.6(3) . . . . ?
C1 C2 B7 B8 1.6(3) . . . . ?
B11 C2 B7 B8 -103.2(3) . . . . ?
B3 C2 B7 B8 40.4(2) . . . . ?
B6 C2 B7 B8 -66.6(3) . . . . ?
C1 C2 B7 B3 -38.8(2) . . . . ?
B11 C2 B7 B3 -143.6(3) . . . . ?
B6 C2 B7 B3 -107.0(3) . . . . ?
C1 B3 B7 C2 34.7(2) . . . . ?
B8 B3 B7 C2 133.2(3) . . . . ?
B4 B3 B7 C2 95.0(3) . . . . ?
C2 B3 B7 B12 -95.5(3) . . . . ?
C1 B3 B7 B12 -60.8(3) . . . . ?
B8 B3 B7 B12 37.7(3) . . . . ?
B4 B3 B7 B12 -0.5(3) . . . . ?
C2 B3 B7 B11 -32.0(2) . . . . ?
C1 B3 B7 B11 2.7(3) . . . . ?
B8 B3 B7 B11 101.3(3) . . . . ?
B4 B3 B7 B11 63.1(3) . . . . ?
C2 B3 B7 B8 -133.2(3) . . . . ?
C1 B3 B7 B8 -98.6(3) . . . . ?
B4 B3 B7 B8 -38.2(2) . . . . ?
C2 B3 B8 B4 -97.7(3) . . . . ?
C1 B3 B8 B4 -38.8(2) . . . . ?
B7 B3 B8 B4 -137.2(3) . . . . ?
C2 B3 B8 B7 39.6(2) . . . . ?
C1 B3 B8 B7 98.4(3) . . . . ?
B4 B3 B8 B7 137.2(3) . . . . ?
C2 B3 B8 B9 -60.3(3) . . . . ?
C1 B3 B8 B9 -1.4(3) . . . . ?
B7 B3 B8 B9 -99.8(3) . . . . ?
B4 B3 B8 B9 37.4(3) . . . . ?
C2 B3 B8 B12 2.6(3) . . . . ?
C1 B3 B8 B12 61.5(3) . . . . ?
B7 B3 B8 B12 -36.9(3) . . . . ?
B4 B3 B8 B12 100.3(3) . . . . ?
C1 B4 B8 B3 39.8(2) . . . . ?
B9 B4 B8 B3 138.0(3) . . . . ?
B5 B4 B8 B3 101.1(3) . . . . ?
C1 B4 B8 B7 1.6(3) . . . . ?
B9 B4 B8 B7 99.7(3) . . . . ?
B5 B4 B8 B7 62.8(3) . . . . ?
B3 B4 B8 B7 -38.3(2) . . . . ?
C1 B4 B8 B9 -98.2(3) . . . . ?
B5 B4 B8 B9 -36.9(3) . . . . ?
B3 B4 B8 B9 -138.0(3) . . . . ?
C1 B4 B8 B12 -61.0(3) . . . . ?
B9 B4 B8 B12 37.2(3) . . . . ?
B5 B4 B8 B12 0.3(3) . . . . ?
B3 B4 B8 B12 -100.8(3) . . . . ?
C2 B7 B8 B3 -40.2(2) . . . . ?
B12 B7 B8 B3 -138.2(3) . . . . ?
B11 B7 B8 B3 -100.8(3) . . . . ?
C2 B7 B8 B4 -1.9(3) . . . . ?
B12 B7 B8 B4 -99.9(3) . . . . ?
B11 B7 B8 B4 -62.4(3) . . . . ?
B3 B7 B8 B4 38.3(2) . . . . ?
C2 B7 B8 B9 61.1(3) . . . . ?
B12 B7 B8 B9 -36.9(2) . . . . ?
B11 B7 B8 B9 0.5(3) . . . . ?
B3 B7 B8 B9 101.3(3) . . . . ?
C2 B7 B8 B12 98.0(3) . . . . ?
B11 B7 B8 B12 37.5(2) . . . . ?
B3 B7 B8 B12 138.2(3) . . . . ?
C1 B5 B9 B4 39.3(2) . . . . ?
B6 B5 B9 B4 101.7(3) . . . . ?
B10 B5 B9 B4 138.1(3) . . . . ?
C1 B5 B9 B12 -61.6(3) . . . . ?
B6 B5 B9 B12 0.7(3) . . . . ?
B4 B5 B9 B12 -101.0(3) . . . . ?
B10 B5 B9 B12 37.1(3) . . . . ?
C1 B5 B9 B10 -98.8(3) . . . . ?
B6 B5 B9 B10 -36.4(2) . . . . ?
B4 B5 B9 B10 -138.1(3) . . . . ?
C1 B5 B9 B8 2.4(3) . . . . ?
B6 B5 B9 B8 64.7(3) . . . . ?
B4 B5 B9 B8 -37.0(3) . . . . ?
B10 B5 B9 B8 101.1(3) . . . . ?
C1 B4 B9 B5 -39.3(2) . . . . ?
B8 B4 B9 B5 -138.7(3) . . . . ?
B3 B4 B9 B5 -101.5(3) . . . . ?
C1 B4 B9 B12 61.6(3) . . . . ?
B5 B4 B9 B12 100.9(3) . . . . ?
B8 B4 B9 B12 -37.8(3) . . . . ?
B3 B4 B9 B12 -0.5(3) . . . . ?
C1 B4 B9 B10 -1.7(3) . . . . ?
B5 B4 B9 B10 37.6(2) . . . . ?
B8 B4 B9 B10 -101.1(3) . . . . ?
B3 B4 B9 B10 -63.9(3) . . . . ?
C1 B4 B9 B8 99.4(3) . . . . ?
B5 B4 B9 B8 138.7(3) . . . . ?
B3 B4 B9 B8 37.2(3) . . . . ?
B3 B8 B9 B5 -0.6(4) . . . . ?
B4 B8 B9 B5 37.1(3) . . . . ?
B7 B8 B9 B5 -64.1(3) . . . . ?
B12 B8 B9 B5 -100.9(3) . . . . ?
B3 B8 B9 B4 -37.7(3) . . . . ?
B7 B8 B9 B4 -101.2(3) . . . . ?
B12 B8 B9 B4 -138.0(3) . . . . ?
B3 B8 B9 B12 100.3(3) . . . . ?
B4 B8 B9 B12 138.0(3) . . . . ?
B7 B8 B9 B12 36.8(2) . . . . ?
B3 B8 B9 B10 63.2(3) . . . . ?
B4 B8 B9 B10 100.9(3) . . . . ?
B7 B8 B9 B10 -0.3(3) . . . . ?
B12 B8 B9 B10 -37.1(2) . . . . ?
C2 B6 B10 B11 -39.1(2) . . . . ?
C1 B6 B10 B11 -98.0(3) . . . . ?
B5 B6 B10 B11 -137.3(3) . . . . ?
C2 B6 B10 B12 -1.9(3) . . . . ?
C1 B6 B10 B12 -60.7(3) . . . . ?
B5 B6 B10 B12 -100.1(3) . . . . ?
B11 B6 B10 B12 37.2(3) . . . . ?
C2 B6 B10 B5 98.2(2) . . . . ?
C1 B6 B10 B5 39.4(2) . . . . ?
B11 B6 B10 B5 137.3(3) . . . . ?
C2 B6 B10 B9 61.6(3) . . . . ?
C1 B6 B10 B9 2.7(3) . . . . ?
B5 B6 B10 B9 -36.6(3) . . . . ?
B11 B6 B10 B9 100.7(3) . . . . ?
C1 B5 B10 B6 -40.1(2) . . . . ?
B9 B5 B10 B6 -138.8(3) . . . . ?
B4 B5 B10 B6 -101.3(3) . . . . ?
C1 B5 B10 B11 -1.7(3) . . . . ?
B9 B5 B10 B11 -100.4(3) . . . . ?
B6 B5 B10 B11 38.4(3) . . . . ?
B4 B5 B10 B11 -62.8(3) . . . . ?
C1 B5 B10 B12 61.6(3) . . . . ?
B9 B5 B10 B12 -37.0(3) . . . . ?
B6 B5 B10 B12 101.8(3) . . . . ?
B4 B5 B10 B12 0.5(3) . . . . ?
C1 B5 B10 B9 98.7(3) . . . . ?
B6 B5 B10 B9 138.8(3) . . . . ?
B4 B5 B10 B9 37.5(2) . . . . ?
B5 B9 B10 B6 36.9(2) . . . . ?
B4 B9 B10 B6 -0.7(4) . . . . ?
B12 B9 B10 B6 -101.5(3) . . . . ?
B8 B9 B10 B6 -64.1(3) . . . . ?
B5 B9 B10 B11 101.0(3) . . . . ?
B4 B9 B10 B11 63.4(3) . . . . ?
B12 B9 B10 B11 -37.4(2) . . . . ?
B8 B9 B10 B11 0.0(3) . . . . ?
B5 B9 B10 B12 138.4(3) . . . . ?
B4 B9 B10 B12 100.8(3) . . . . ?
B8 B9 B10 B12 37.4(2) . . . . ?
B4 B9 B10 B5 -37.6(2) . . . . ?
B12 B9 B10 B5 -138.4(3) . . . . ?
B8 B9 B10 B5 -101.0(3) . . . . ?
C1 C2 B11 B10 -1.7(3) . . . . ?
B7 C2 B11 B10 102.6(3) . . . . ?
B3 C2 B11 B10 66.8(3) . . . . ?
B6 C2 B11 B10 -40.1(2) . . . . ?
C1 C2 B11 B12 -64.1(3) . . . . ?
B7 C2 B11 B12 40.3(3) . . . . ?
B3 C2 B11 B12 4.4(4) . . . . ?
B6 C2 B11 B12 -102.5(3) . . . . ?
C1 C2 B11 B6 38.4(2) . . . . ?
B7 C2 B11 B6 142.8(3) . . . . ?
B3 C2 B11 B6 106.9(3) . . . . ?
C1 C2 B11 B7 -104.4(3) . . . . ?
B3 C2 B11 B7 -35.9(3) . . . . ?
B6 C2 B11 B7 -142.8(3) . . . . ?
B6 B10 B11 C2 40.3(2) . . . . ?
B12 B10 B11 C2 -98.2(3) . . . . ?
B5 B10 B11 C2 2.1(3) . . . . ?
B9 B10 B11 C2 -60.8(3) . . . . ?
B6 B10 B11 B12 138.5(3) . . . . ?
B5 B10 B11 B12 100.3(3) . . . . ?
B9 B10 B11 B12 37.4(2) . . . . ?
B12 B10 B11 B6 -138.5(3) . . . . ?
B5 B10 B11 B6 -38.2(2) . . . . ?
B9 B10 B11 B6 -101.1(3) . . . . ?
B6 B10 B11 B7 101.5(3) . . . . ?
B12 B10 B11 B7 -37.0(2) . . . . ?
B5 B10 B11 B7 63.3(3) . . . . ?
B9 B10 B11 B7 0.4(3) . . . . ?
C1 B6 B11 C2 -34.3(2) . . . . ?
B10 B6 B11 C2 -133.4(3) . . . . ?
B5 B6 B11 C2 -94.9(3) . . . . ?
C2 B6 B11 B10 133.4(3) . . . . ?
C1 B6 B11 B10 99.1(3) . . . . ?
B5 B6 B11 B10 38.5(2) . . . . ?
C2 B6 B11 B12 96.3(3) . . . . ?
C1 B6 B11 B12 62.0(3) . . . . ?
B10 B6 B11 B12 -37.1(3) . . . . ?
B5 B6 B11 B12 1.4(3) . . . . ?
C2 B6 B11 B7 33.1(2) . . . . ?
C1 B6 B11 B7 -1.2(3) . . . . ?
B10 B6 B11 B7 -100.3(3) . . . . ?
B5 B6 B11 B7 -61.8(3) . . . . ?
B12 B7 B11 C2 133.4(3) . . . . ?
B8 B7 B11 C2 95.6(3) . . . . ?
B3 B7 B11 C2 32.5(2) . . . . ?
C2 B7 B11 B10 -96.2(3) . . . . ?
B12 B7 B11 B10 37.2(3) . . . . ?
B8 B7 B11 B10 -0.6(3) . . . . ?
B3 B7 B11 B10 -63.7(3) . . . . ?
C2 B7 B11 B12 -133.4(3) . . . . ?
B8 B7 B11 B12 -37.8(3) . . . . ?
B3 B7 B11 B12 -101.0(3) . . . . ?
C2 B7 B11 B6 -33.4(2) . . . . ?
B12 B7 B11 B6 100.0(3) . . . . ?
B8 B7 B11 B6 62.2(3) . . . . ?
B3 B7 B11 B6 -0.9(4) . . . . ?
C2 B7 B12 B11 39.3(2) . . . . ?
B8 B7 B12 B11 138.2(3) . . . . ?
B3 B7 B12 B11 101.0(3) . . . . ?
C2 B7 B12 B10 2.2(4) . . . . ?
B11 B7 B12 B10 -37.1(3) . . . . ?
B8 B7 B12 B10 101.1(3) . . . . ?
B3 B7 B12 B10 63.9(4) . . . . ?
C2 B7 B12 B9 -61.6(3) . . . . ?
B11 B7 B12 B9 -100.9(3) . . . . ?
B8 B7 B12 B9 37.3(3) . . . . ?
B3 B7 B12 B9 0.1(4) . . . . ?
C2 B7 B12 B8 -98.9(3) . . . . ?
B11 B7 B12 B8 -138.2(3) . . . . ?
B3 B7 B12 B8 -37.2(2) . . . . ?
C2 B11 B12 B7 -39.7(2) . . . . ?
B10 B11 B12 B7 -138.5(3) . . . . ?
B6 B11 B12 B7 -101.8(3) . . . . ?
C2 B11 B12 B10 98.7(3) . . . . ?
B6 B11 B12 B10 36.7(2) . . . . ?
B7 B11 B12 B10 138.5(3) . . . . ?
C2 B11 B12 B9 61.1(3) . . . . ?
B10 B11 B12 B9 -37.6(2) . . . . ?
B6 B11 B12 B9 -0.9(3) . . . . ?
B7 B11 B12 B9 100.9(3) . . . . ?
C2 B11 B12 B8 -2.4(4) . . . . ?
B10 B11 B12 B8 -101.1(3) . . . . ?
B6 B11 B12 B8 -64.4(3) . . . . ?
B7 B11 B12 B8 37.4(3) . . . . ?
B6 B10 B12 B7 -0.2(4) . . . . ?
B11 B10 B12 B7 37.3(3) . . . . ?
B5 B10 B12 B7 -63.8(4) . . . . ?
B9 B10 B12 B7 -100.7(3) . . . . ?
B6 B10 B12 B11 -37.5(3) . . . . ?
B5 B10 B12 B11 -101.2(3) . . . . ?
B9 B10 B12 B11 -138.1(3) . . . . ?
B6 B10 B12 B9 100.5(3) . . . . ?
B11 B10 B12 B9 138.1(3) . . . . ?
B5 B10 B12 B9 36.9(2) . . . . ?
B6 B10 B12 B8 63.3(4) . . . . ?
B11 B10 B12 B8 100.9(3) . . . . ?
B5 B10 B12 B8 -0.3(4) . . . . ?
B9 B10 B12 B8 -37.2(3) . . . . ?
B5 B9 B12 B7 63.9(3) . . . . ?
B4 B9 B12 B7 0.3(4) . . . . ?
B10 B9 B12 B7 101.2(3) . . . . ?
B8 B9 B12 B7 -37.3(3) . . . . ?
B5 B9 B12 B11 0.1(4) . . . . ?
B4 B9 B12 B11 -63.5(3) . . . . ?
B10 B9 B12 B11 37.4(2) . . . . ?
B8 B9 B12 B11 -101.1(3) . . . . ?
B5 B9 B12 B10 -37.3(2) . . . . ?
B4 B9 B12 B10 -101.0(3) . . . . ?
B8 B9 B12 B10 -138.5(3) . . . . ?
B5 B9 B12 B8 101.2(3) . . . . ?
B4 B9 B12 B8 37.6(2) . . . . ?
B10 B9 B12 B8 138.5(3) . . . . ?
B3 B8 B12 B7 37.3(3) . . . . ?
B4 B8 B12 B7 100.9(3) . . . . ?
B9 B8 B12 B7 138.2(3) . . . . ?
B3 B8 B12 B11 -0.2(4) . . . . ?
B4 B8 B12 B11 63.4(3) . . . . ?
B7 B8 B12 B11 -37.6(3) . . . . ?
B9 B8 B12 B11 100.7(3) . . . . ?
B3 B8 B12 B10 -63.6(4) . . . . ?
B4 B8 B12 B10 0.0(4) . . . . ?
B7 B8 B12 B10 -100.9(3) . . . . ?
B9 B8 B12 B10 37.3(3) . . . . ?
B3 B8 B12 B9 -100.9(3) . . . . ?
B4 B8 B12 B9 -37.3(3) . . . . ?
B7 B8 B12 B9 -138.2(3) . . . . ?
C2 C1 C3 S1 152.2(2) . . . . ?
B5 C1 C3 S1 11.9(4) . . . . ?
B4 C1 C3 S1 -64.7(3) . . . . ?
B6 C1 C3 S1 83.3(3) . . . . ?
B3 C1 C3 S1 -138.2(2) . . . . ?
C2 C1 C3 S2 -26.5(3) . . . . ?
B5 C1 C3 S2 -166.8(2) . . . . ?
B4 C1 C3 S2 116.6(3) . . . . ?
B6 C1 C3 S2 -95.4(3) . . . . ?
B3 C1 C3 S2 43.1(3) . . . . ?
Rh1 S1 C3 C1 -176.2(2) . . . . ?
Rh1 S1 C3 S2 2.63(15) . . . . ?
Rh1 S2 C3 C1 176.2(2) . . . . ?
Rh1 S2 C3 S1 -2.60(15) . . . . ?
C8 C4 C5 C6 -1.5(3) . . . . ?
C9 C4 C5 C6 -175.7(3) . . . . ?
Rh1 C4 C5 C6 60.30(19) . . . . ?
C8 C4 C5 C10 178.1(3) . . . . ?
C9 C4 C5 C10 3.8(4) . . . . ?
Rh1 C4 C5 C10 -120.1(3) . . . . ?
C8 C4 C5 Rh1 -61.79(18) . . . . ?
C9 C4 C5 Rh1 124.0(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C10 C5 C6 C7 -179.9(3) . . . . ?
Rh1 C5 C6 C7 59.36(19) . . . . ?
C4 C5 C6 C11 177.8(3) . . . . ?
C10 C5 C6 C11 -1.8(5) . . . . ?
Rh1 C5 C6 C11 -122.5(3) . . . . ?
C4 C5 C6 Rh1 -59.73(18) . . . . ?
C10 C5 C6 Rh1 120.7(3) . . . . ?
C5 C6 C7 C8 2.1(3) . . . . ?
C11 C6 C7 C8 -176.0(3) . . . . ?
Rh1 C6 C7 C8 63.05(19) . . . . ?
C5 C6 C7 C12 177.8(3) . . . . ?
C11 C6 C7 C12 -0.3(5) . . . . ?
Rh1 C6 C7 C12 -121.2(3) . . . . ?
C5 C6 C7 Rh1 -60.96(19) . . . . ?
C11 C6 C7 Rh1 120.9(3) . . . . ?
C5 C4 C8 C7 2.8(3) . . . . ?
C9 C4 C8 C7 176.8(3) . . . . ?
Rh1 C4 C8 C7 -59.48(19) . . . . ?
C5 C4 C8 C13 -177.8(3) . . . . ?
C9 C4 C8 C13 -3.8(5) . . . . ?
Rh1 C4 C8 C13 119.9(3) . . . . ?
C5 C4 C8 Rh1 62.26(19) . . . . ?
C9 C4 C8 Rh1 -123.7(3) . . . . ?
C6 C7 C8 C4 -3.0(3) . . . . ?
C12 C7 C8 C4 -178.8(3) . . . . ?
Rh1 C7 C8 C4 60.28(19) . . . . ?
C6 C7 C8 C13 177.6(3) . . . . ?
C12 C7 C8 C13 1.9(5) . . . . ?
Rh1 C7 C8 C13 -119.1(3) . . . . ?
C6 C7 C8 Rh1 -63.29(19) . . . . ?
C12 C7 C8 Rh1 121.0(3) . . . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_cu_200808a_a
_database_code_depnum_ccdc_archive 'CCDC 2042338'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H37 B20 Rh S4'
_chemical_formula_weight         676.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.2938(8)
_cell_length_b                   19.6540(12)
_cell_length_c                   13.4549(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.096(2)
_cell_angle_gamma                90
_cell_volume                     3251.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9667
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      77.16

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    6.702
_shelx_estimated_absorpt_T_min   0.180
_shelx_estimated_absorpt_T_max   0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93072
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.595
_diffrn_reflns_theta_max         75.496
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6717
_reflns_number_gt                6595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+33.1617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6717
_refine_ls_number_parameters     383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1766
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.67735(3) 0.55516(2) 0.67964(3) 0.01851(14) Uani 1 1 d . . . . .
S1 S 0.73839(12) 0.64775(7) 0.77344(9) 0.0232(3) Uani 1 1 d . . . . .
S2 S 0.70674(12) 0.64835(7) 0.56751(10) 0.0254(3) Uani 1 1 d . . . . .
S3 S 0.49733(10) 0.59504(7) 0.69402(10) 0.0245(3) Uani 1 1 d . . . . .
S4 S 0.54171(13) 0.59789(9) 0.91490(11) 0.0360(4) Uani 1 1 d . . . . .
C1 C 0.7742(4) 0.7669(3) 0.6683(4) 0.0178(10) Uani 1 1 d . . . . .
C2 C 0.8753(5) 0.7891(3) 0.7411(5) 0.0281(12) Uani 1 1 d . . . . .
H2 H 0.908(6) 0.756(4) 0.776(5) 0.029(18) Uiso 1 1 d . . . . .
B3 B 0.8978(5) 0.7859(3) 0.6146(6) 0.0292(14) Uani 1 1 d . . . . .
H3 H 0.951640 0.748369 0.576007 0.035 Uiso 1 1 calc R U . . .
B4 B 0.7733(6) 0.8143(3) 0.5629(5) 0.0277(13) Uani 1 1 d . . . . .
H4 H 0.744833 0.795584 0.488698 0.033 Uiso 1 1 calc R U . . .
B5 B 0.6796(5) 0.8302(3) 0.6610(5) 0.0254(13) Uani 1 1 d . . . . .
H5A H 0.590150 0.821705 0.651451 0.031 Uiso 1 1 calc R U . . .
B6 B 0.7463(6) 0.8129(3) 0.7749(5) 0.0270(13) Uani 1 1 d . . . . .
H6 H 0.701308 0.792609 0.840865 0.032 Uiso 1 1 calc R U . . .
B7 B 0.9504(5) 0.8527(4) 0.6901(6) 0.0325(15) Uani 1 1 d . . . . .
H7 H 1.040060 0.859402 0.701082 0.039 Uiso 1 1 calc R U . . .
B8 B 0.8843(6) 0.8712(4) 0.5755(6) 0.0323(15) Uani 1 1 d . . . . .
H8 H 0.929916 0.890809 0.509491 0.039 Uiso 1 1 calc R U . . .
B9 B 0.7496(6) 0.8989(3) 0.6039(6) 0.0297(14) Uani 1 1 d . . . . .
H9 H 0.705742 0.936865 0.556524 0.036 Uiso 1 1 calc R U . . .
B10 B 0.7340(5) 0.8978(3) 0.7353(6) 0.0283(14) Uani 1 1 d . . . . .
H10 H 0.680374 0.934914 0.775051 0.034 Uiso 1 1 calc R U . . .
B11 B 0.8581(6) 0.8691(4) 0.7878(5) 0.0315(14) Uani 1 1 d . . . . .
H11 H 0.887266 0.886340 0.862551 0.038 Uiso 1 1 calc R U . . .
B12 B 0.8595(5) 0.9229(3) 0.6819(6) 0.0291(14) Uani 1 1 d . . . . .
H12 H 0.888710 0.976852 0.685847 0.035 Uiso 1 1 calc R U . . .
B13 B 0.3672(6) 0.7379(3) 0.8369(5) 0.0267(13) Uani 1 1 d . . . . .
H13 H 0.444655 0.767567 0.829923 0.032 Uiso 1 1 calc R U . . .
B14 B 0.3021(5) 0.6996(3) 0.7334(5) 0.0245(13) Uani 1 1 d . . . . .
H14 H 0.336158 0.704507 0.656607 0.029 Uiso 1 1 calc R U . . .
B15 B 0.2398(5) 0.6231(3) 0.7730(5) 0.0251(13) Uani 1 1 d . . . . .
H15 H 0.232882 0.577822 0.722818 0.030 Uiso 1 1 calc R U . . .
B16 B 0.2640(5) 0.6137(3) 0.9031(5) 0.0253(13) Uani 1 1 d . . . . .
H16 H 0.274126 0.562781 0.939165 0.030 Uiso 1 1 calc R U . . .
B17 B 0.2647(6) 0.7596(4) 0.9238(5) 0.0317(15) Uani 1 1 d . . . . .
H17 H 0.274202 0.804475 0.974344 0.038 Uiso 1 1 calc R U . . .
B18 B 0.2407(6) 0.7690(4) 0.7953(6) 0.0326(15) Uani 1 1 d . . . . .
H18 H 0.233259 0.820416 0.759951 0.039 Uiso 1 1 calc R U . . .
B19 B 0.1609(6) 0.6982(4) 0.7552(5) 0.0331(16) Uani 1 1 d . . . . .
H19 H 0.100271 0.702667 0.693342 0.040 Uiso 1 1 calc R U . . .
B20 B 0.1374(6) 0.6448(4) 0.8605(6) 0.0328(15) Uani 1 1 d . . . . .
H20 H 0.061284 0.613898 0.868100 0.039 Uiso 1 1 calc R U . . .
B21 B 0.2007(6) 0.6833(4) 0.9650(5) 0.0305(14) Uani 1 1 d . . . . .
H21 H 0.167889 0.678099 1.042210 0.037 Uiso 1 1 calc R U . . .
B22 B 0.1376(6) 0.7355(4) 0.8736(5) 0.0336(15) Uani 1 1 d . . . . .
H22 H 0.061493 0.764751 0.889966 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7430(4) 0.6931(3) 0.6687(4) 0.0204(10) Uani 1 1 d . . . . .
C4 C 0.3586(4) 0.6505(3) 0.8254(4) 0.0171(10) Uani 1 1 d . . . . .
C5 C 0.3342(5) 0.6853(3) 0.9346(4) 0.0256(12) Uani 1 1 d D . . . .
H5 H 0.397(4) 0.681(4) 0.982(4) 0.029(18) Uiso 1 1 d D . . . .
C6 C 0.4671(4) 0.6132(3) 0.8144(4) 0.0230(11) Uani 1 1 d . . . . .
C7 C 0.7381(4) 0.4721(3) 0.5881(4) 0.0220(11) Uani 1 1 d . . . . .
C8 C 0.8175(4) 0.4909(3) 0.6614(4) 0.0210(10) Uani 1 1 d . . . . .
C9 C 0.7717(4) 0.4775(3) 0.7583(4) 0.0181(10) Uani 1 1 d . . . . .
C10 C 0.6635(4) 0.4526(3) 0.7430(4) 0.0196(10) Uani 1 1 d . . . . .
C11 C 0.6424(4) 0.4497(3) 0.6381(4) 0.0203(10) Uani 1 1 d . . . . .
C12 C 0.7561(6) 0.4725(3) 0.4774(4) 0.0326(13) Uani 1 1 d . . . . .
H12A H 0.798479 0.432335 0.458367 0.049 Uiso 1 1 calc R U . . .
H12B H 0.795856 0.513744 0.458571 0.049 Uiso 1 1 calc R U . . .
H12C H 0.685683 0.471652 0.443143 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9308(5) 0.5151(4) 0.6404(5) 0.0369(15) Uani 1 1 d . . . . .
H13A H 0.979747 0.475821 0.636232 0.055 Uiso 1 1 calc R U . . .
H13B H 0.954916 0.545221 0.694118 0.055 Uiso 1 1 calc R U . . .
H13C H 0.931742 0.539890 0.577301 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8270(5) 0.4876(3) 0.8559(4) 0.0261(11) Uani 1 1 d . . . . .
H14A H 0.773792 0.503150 0.905129 0.039 Uiso 1 1 calc R U . . .
H14B H 0.884405 0.521829 0.848839 0.039 Uiso 1 1 calc R U . . .
H14C H 0.858998 0.444501 0.877939 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5874(5) 0.4276(3) 0.8220(5) 0.0332(14) Uani 1 1 d . . . . .
H15A H 0.512412 0.439090 0.803694 0.050 Uiso 1 1 calc R U . . .
H15B H 0.605633 0.449246 0.885517 0.050 Uiso 1 1 calc R U . . .
H15C H 0.594376 0.378129 0.828495 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5415(5) 0.4224(3) 0.5905(5) 0.0292(12) Uani 1 1 d . . . . .
H16A H 0.541497 0.372627 0.594836 0.044 Uiso 1 1 calc R U . . .
H16B H 0.539248 0.436211 0.520564 0.044 Uiso 1 1 calc R U . . .
H16C H 0.477517 0.440444 0.625003 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C8 2.150(5) . ?
Rh1 C7 2.177(5) . ?
Rh1 C11 2.189(5) . ?
Rh1 C9 2.189(5) . ?
Rh1 C10 2.195(5) . ?
Rh1 S1 2.3374(13) . ?
Rh1 S3 2.3561(13) . ?
Rh1 S2 2.4006(14) . ?
S1 C3 1.668(5) . ?
S2 C3 1.680(5) . ?
S3 C6 1.700(6) . ?
S4 C6 1.660(6) . ?
C1 C3 1.501(7) . ?
C1 C2 1.642(8) . ?
C1 B4 1.696(8) . ?
C1 B5 1.706(8) . ?
C1 B3 1.724(8) . ?
C1 B6 1.730(8) . ?
C2 B7 1.699(9) . ?
C2 B11 1.705(9) . ?
C2 B6 1.715(9) . ?
C2 B3 1.726(10) . ?
C2 H2 0.90(7) . ?
B3 B8 1.764(10) . ?
B3 B4 1.771(10) . ?
B3 B7 1.781(11) . ?
B3 H3 1.1200 . ?
B4 B8 1.771(10) . ?
B4 B9 1.775(10) . ?
B4 B5 1.780(10) . ?
B4 H4 1.1200 . ?
B5 B6 1.770(10) . ?
B5 B9 1.775(10) . ?
B5 B10 1.791(9) . ?
B5 H5A 1.1200 . ?
B6 B10 1.758(10) . ?
B6 B11 1.771(10) . ?
B6 H6 1.1200 . ?
B7 B11 1.767(11) . ?
B7 B12 1.778(10) . ?
B7 B8 1.779(11) . ?
B7 H7 1.1200 . ?
B8 B12 1.783(11) . ?
B8 B9 1.785(10) . ?
B8 H8 1.1200 . ?
B9 B12 1.774(10) . ?
B9 B10 1.779(10) . ?
B9 H9 1.1200 . ?
B10 B11 1.771(10) . ?
B10 B12 1.774(9) . ?
B10 H10 1.1200 . ?
B11 B12 1.775(10) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B13 C5 1.722(9) . ?
B13 C4 1.729(8) . ?
B13 B18 1.762(10) . ?
B13 B17 1.772(10) . ?
B13 B14 1.773(10) . ?
B13 H13 1.1200 . ?
B14 C4 1.715(8) . ?
B14 B19 1.761(9) . ?
B14 B18 1.769(9) . ?
B14 B15 1.770(10) . ?
B14 H14 1.1200 . ?
B15 C4 1.709(8) . ?
B15 B20 1.777(9) . ?
B15 B19 1.782(10) . ?
B15 B16 1.783(9) . ?
B15 H15 1.1200 . ?
B16 C5 1.704(9) . ?
B16 C4 1.723(8) . ?
B16 B20 1.767(10) . ?
B16 B21 1.781(9) . ?
B16 H16 1.1200 . ?
B17 C5 1.697(9) . ?
B17 B18 1.762(11) . ?
B17 B22 1.765(11) . ?
B17 B21 1.782(11) . ?
B17 H17 1.1200 . ?
B18 B22 1.776(11) . ?
B18 B19 1.786(11) . ?
B18 H18 1.1200 . ?
B19 B22 1.778(10) . ?
B19 B20 1.787(11) . ?
B19 H19 1.1200 . ?
B20 B21 1.776(11) . ?
B20 B22 1.792(11) . ?
B20 H20 1.1200 . ?
B21 C5 1.692(9) . ?
B21 B22 1.778(10) . ?
B21 H21 1.1200 . ?
B22 H22 1.1200 . ?
C4 C6 1.529(7) . ?
C4 C5 1.650(7) . ?
C5 H5 1.01(4) . ?
C7 C11 1.425(7) . ?
C7 C8 1.435(8) . ?
C7 C12 1.507(8) . ?
C8 C9 1.446(7) . ?
C8 C13 1.498(8) . ?
C9 C10 1.432(7) . ?
C9 C14 1.490(7) . ?
C10 C11 1.436(8) . ?
C10 C15 1.500(7) . ?
C11 C16 1.495(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
C8 Rh1 C7 38.7(2) . . ?
C8 Rh1 C11 64.7(2) . . ?
C7 Rh1 C11 38.1(2) . . ?
C8 Rh1 C9 38.91(19) . . ?
C7 Rh1 C9 64.47(19) . . ?
C11 Rh1 C9 64.3(2) . . ?
C8 Rh1 C10 64.41(19) . . ?
C7 Rh1 C10 63.80(19) . . ?
C11 Rh1 C10 38.2(2) . . ?
C9 Rh1 C10 38.1(2) . . ?
C8 Rh1 S1 105.20(15) . . ?
C7 Rh1 S1 141.15(15) . . ?
C11 Rh1 S1 159.67(15) . . ?
C9 Rh1 S1 96.45(14) . . ?
C10 Rh1 S1 122.02(15) . . ?
C8 Rh1 S3 163.25(15) . . ?
C7 Rh1 S3 128.23(15) . . ?
C11 Rh1 S3 98.73(14) . . ?
C9 Rh1 S3 133.57(14) . . ?
C10 Rh1 S3 101.53(14) . . ?
S1 Rh1 S3 89.86(5) . . ?
C8 Rh1 S2 104.76(14) . . ?
C7 Rh1 S2 99.45(14) . . ?
C11 Rh1 S2 126.25(15) . . ?
C9 Rh1 S2 139.09(14) . . ?
C10 Rh1 S2 163.03(14) . . ?
S1 Rh1 S2 72.36(5) . . ?
S3 Rh1 S2 86.58(5) . . ?
C3 S1 Rh1 88.32(19) . . ?
C3 S2 Rh1 85.97(19) . . ?
C6 S3 Rh1 110.78(19) . . ?
C3 C1 C2 116.6(4) . . ?
C3 C1 B4 122.2(5) . . ?
C2 C1 B4 110.9(4) . . ?
C3 C1 B5 122.1(4) . . ?
C2 C1 B5 110.8(4) . . ?
B4 C1 B5 63.1(4) . . ?
C3 C1 B3 115.9(4) . . ?
C2 C1 B3 61.6(4) . . ?
B4 C1 B3 62.3(4) . . ?
B5 C1 B3 114.7(4) . . ?
C3 C1 B6 116.8(4) . . ?
C2 C1 B6 61.1(4) . . ?
B4 C1 B6 113.9(4) . . ?
B5 C1 B6 62.0(4) . . ?
B3 C1 B6 114.2(4) . . ?
C1 C2 B7 111.5(5) . . ?
C1 C2 B11 111.8(5) . . ?
B7 C2 B11 62.5(4) . . ?
C1 C2 B6 62.0(3) . . ?
B7 C2 B6 114.2(5) . . ?
B11 C2 B6 62.4(4) . . ?
C1 C2 B3 61.5(4) . . ?
B7 C2 B3 62.7(4) . . ?
B11 C2 B3 114.6(5) . . ?
B6 C2 B3 114.9(5) . . ?
C1 C2 H2 117(5) . . ?
B7 C2 H2 120(5) . . ?
B11 C2 H2 122(5) . . ?
B6 C2 H2 118(5) . . ?
B3 C2 H2 114(4) . . ?
C1 B3 C2 56.8(3) . . ?
C1 B3 B8 104.4(4) . . ?
C2 B3 B8 104.1(5) . . ?
C1 B3 B4 58.1(3) . . ?
C2 B3 B4 103.7(4) . . ?
B8 B3 B4 60.2(4) . . ?
C1 B3 B7 103.9(5) . . ?
C2 B3 B7 57.9(4) . . ?
B8 B3 B7 60.2(4) . . ?
B4 B3 B7 107.7(5) . . ?
C1 B3 H3 125.0 . . ?
C2 B3 H3 125.3 . . ?
B8 B3 H3 122.9 . . ?
B4 B3 H3 122.5 . . ?
B7 B3 H3 122.4 . . ?
C1 B4 B3 59.6(3) . . ?
C1 B4 B8 105.2(5) . . ?
B3 B4 B8 59.7(4) . . ?
C1 B4 B9 104.8(5) . . ?
B3 B4 B9 108.4(5) . . ?
B8 B4 B9 60.5(4) . . ?
C1 B4 B5 58.7(3) . . ?
B3 B4 B5 108.9(5) . . ?
B8 B4 B5 108.5(5) . . ?
B9 B4 B5 59.9(4) . . ?
C1 B4 H4 124.4 . . ?
B3 B4 H4 121.0 . . ?
B8 B4 H4 122.1 . . ?
B9 B4 H4 122.3 . . ?
B5 B4 H4 121.2 . . ?
C1 B5 B6 59.7(3) . . ?
C1 B5 B9 104.4(4) . . ?
B6 B5 B9 107.3(5) . . ?
C1 B5 B4 58.2(3) . . ?
B6 B5 B4 108.0(4) . . ?
B9 B5 B4 59.9(4) . . ?
C1 B5 B10 104.8(4) . . ?
B6 B5 B10 59.1(4) . . ?
B9 B5 B10 59.8(4) . . ?
B4 B5 B10 107.6(5) . . ?
C1 B5 H5A 124.5 . . ?
B6 B5 H5A 121.6 . . ?
B9 B5 H5A 122.7 . . ?
B4 B5 H5A 121.7 . . ?
B10 B5 H5A 122.7 . . ?
C2 B6 C1 56.9(3) . . ?
C2 B6 B10 104.9(5) . . ?
C1 B6 B10 105.2(5) . . ?
C2 B6 B5 104.5(4) . . ?
C1 B6 B5 58.3(3) . . ?
B10 B6 B5 61.0(4) . . ?
C2 B6 B11 58.5(4) . . ?
C1 B6 B11 104.6(5) . . ?
B10 B6 B11 60.3(4) . . ?
B5 B6 B11 108.8(5) . . ?
C2 B6 H6 124.8 . . ?
C1 B6 H6 124.8 . . ?
B10 B6 H6 122.4 . . ?
B5 B6 H6 121.7 . . ?
B11 B6 H6 121.9 . . ?
C2 B7 B11 58.9(4) . . ?
C2 B7 B12 104.7(5) . . ?
B11 B7 B12 60.1(4) . . ?
C2 B7 B8 104.6(5) . . ?
B11 B7 B8 108.4(5) . . ?
B12 B7 B8 60.2(4) . . ?
C2 B7 B3 59.4(4) . . ?
B11 B7 B3 109.0(5) . . ?
B12 B7 B3 108.0(5) . . ?
B8 B7 B3 59.4(4) . . ?
C2 B7 H7 124.6 . . ?
B11 B7 H7 120.9 . . ?
B12 B7 H7 122.4 . . ?
B8 B7 H7 122.6 . . ?
B3 B7 H7 121.2 . . ?
B3 B8 B4 60.1(4) . . ?
B3 B8 B7 60.4(4) . . ?
B4 B8 B7 107.8(5) . . ?
B3 B8 B12 108.6(5) . . ?
B4 B8 B12 107.7(5) . . ?
B7 B8 B12 59.9(4) . . ?
B3 B8 B9 108.2(5) . . ?
B4 B8 B9 59.9(4) . . ?
B7 B8 B9 107.4(5) . . ?
B12 B8 B9 59.6(4) . . ?
B3 B8 H8 121.2 . . ?
B4 B8 H8 121.9 . . ?
B7 B8 H8 121.9 . . ?
B12 B8 H8 121.8 . . ?
B9 B8 H8 122.1 . . ?
B12 B9 B4 108.0(5) . . ?
B12 B9 B5 108.4(5) . . ?
B4 B9 B5 60.2(4) . . ?
B12 B9 B10 59.9(4) . . ?
B4 B9 B10 108.4(5) . . ?
B5 B9 B10 60.5(4) . . ?
B12 B9 B8 60.1(4) . . ?
B4 B9 B8 59.7(4) . . ?
B5 B9 B8 108.1(4) . . ?
B10 B9 B8 108.1(5) . . ?
B12 B9 H9 121.6 . . ?
B4 B9 H9 121.7 . . ?
B5 B9 H9 121.3 . . ?
B10 B9 H9 121.5 . . ?
B8 B9 H9 121.8 . . ?
B6 B10 B11 60.3(4) . . ?
B6 B10 B12 108.2(5) . . ?
B11 B10 B12 60.1(4) . . ?
B6 B10 B9 107.6(5) . . ?
B11 B10 B9 107.8(5) . . ?
B12 B10 B9 59.9(4) . . ?
B6 B10 B5 59.8(4) . . ?
B11 B10 B5 107.9(5) . . ?
B12 B10 B5 107.7(5) . . ?
B9 B10 B5 59.6(4) . . ?
B6 B10 H10 121.7 . . ?
B11 B10 H10 121.6 . . ?
B12 B10 H10 121.7 . . ?
B9 B10 H10 122.1 . . ?
B5 B10 H10 122.0 . . ?
C2 B11 B7 58.6(4) . . ?
C2 B11 B6 59.1(4) . . ?
B7 B11 B6 108.2(5) . . ?
C2 B11 B10 104.7(5) . . ?
B7 B11 B10 108.4(5) . . ?
B6 B11 B10 59.5(4) . . ?
C2 B11 B12 104.6(5) . . ?
B7 B11 B12 60.3(4) . . ?
B6 B11 B12 107.6(5) . . ?
B10 B11 B12 60.0(4) . . ?
C2 B11 H11 124.7 . . ?
B7 B11 H11 121.2 . . ?
B6 B11 H11 121.6 . . ?
B10 B11 H11 122.4 . . ?
B12 B11 H11 122.5 . . ?
B9 B12 B10 60.2(4) . . ?
B9 B12 B11 107.9(5) . . ?
B10 B12 B11 59.9(4) . . ?
B9 B12 B7 107.9(5) . . ?
B10 B12 B7 107.8(5) . . ?
B11 B12 B7 59.6(4) . . ?
B9 B12 B8 60.3(4) . . ?
B10 B12 B8 108.4(5) . . ?
B11 B12 B8 107.8(5) . . ?
B7 B12 B8 59.9(4) . . ?
B9 B12 H12 121.6 . . ?
B10 B12 H12 121.6 . . ?
B11 B12 H12 122.0 . . ?
B7 B12 H12 122.0 . . ?
B8 B12 H12 121.5 . . ?
C5 B13 C4 57.1(3) . . ?
C5 B13 B18 104.0(5) . . ?
C4 B13 B18 105.2(5) . . ?
C5 B13 B17 58.1(4) . . ?
C4 B13 B17 104.7(5) . . ?
B18 B13 B17 59.8(4) . . ?
C5 B13 B14 103.7(4) . . ?
C4 B13 B14 58.6(3) . . ?
B18 B13 B14 60.1(4) . . ?
B17 B13 B14 107.4(5) . . ?
C5 B13 H13 125.3 . . ?
C4 B13 H13 124.1 . . ?
B18 B13 H13 122.9 . . ?
B17 B13 H13 122.4 . . ?
B14 B13 H13 122.5 . . ?
C4 B14 B19 105.6(5) . . ?
C4 B14 B18 105.5(4) . . ?
B19 B14 B18 60.8(4) . . ?
C4 B14 B15 58.7(3) . . ?
B19 B14 B15 60.6(4) . . ?
B18 B14 B15 109.2(5) . . ?
C4 B14 B13 59.4(3) . . ?
B19 B14 B13 108.6(5) . . ?
B18 B14 B13 59.6(4) . . ?
B15 B14 B13 108.7(4) . . ?
C4 B14 H14 124.3 . . ?
B19 B14 H14 121.6 . . ?
B18 B14 H14 121.9 . . ?
B15 B14 H14 120.9 . . ?
B13 B14 H14 121.3 . . ?
C4 B15 B14 59.0(3) . . ?
C4 B15 B20 104.9(4) . . ?
B14 B15 B20 107.6(5) . . ?
C4 B15 B19 105.0(5) . . ?
B14 B15 B19 59.4(4) . . ?
B20 B15 B19 60.3(4) . . ?
C4 B15 B16 59.1(3) . . ?
B14 B15 B16 108.1(4) . . ?
B20 B15 B16 59.5(4) . . ?
B19 B15 B16 107.9(4) . . ?
C4 B15 H15 124.3 . . ?
B14 B15 H15 121.7 . . ?
B20 B15 H15 122.5 . . ?
B19 B15 H15 122.4 . . ?
B16 B15 H15 121.5 . . ?
C5 B16 C4 57.5(3) . . ?
C5 B16 B20 103.9(5) . . ?
C4 B16 B20 104.7(5) . . ?
C5 B16 B21 58.0(4) . . ?
C4 B16 B21 104.9(4) . . ?
B20 B16 B21 60.1(4) . . ?
C5 B16 B15 104.1(4) . . ?
C4 B16 B15 58.3(3) . . ?
B20 B16 B15 60.0(4) . . ?
B21 B16 B15 107.9(5) . . ?
C5 B16 H16 125.1 . . ?
C4 B16 H16 124.3 . . ?
B20 B16 H16 123.1 . . ?
B21 B16 H16 122.1 . . ?
B15 B16 H16 122.4 . . ?
C5 B17 B18 105.0(5) . . ?
C5 B17 B22 104.3(5) . . ?
B18 B17 B22 60.5(4) . . ?
C5 B17 B13 59.5(4) . . ?
B18 B17 B13 59.8(4) . . ?
B22 B17 B13 108.3(5) . . ?
C5 B17 B21 58.1(4) . . ?
B18 B17 B21 108.7(5) . . ?
B22 B17 B21 60.2(4) . . ?
B13 B17 B21 108.5(4) . . ?
C5 B17 H17 124.9 . . ?
B18 B17 H17 122.0 . . ?
B22 B17 H17 122.3 . . ?
B13 B17 H17 121.1 . . ?
B21 B17 H17 121.3 . . ?
B13 B18 B17 60.4(4) . . ?
B13 B18 B14 60.3(4) . . ?
B17 B18 B14 108.0(5) . . ?
B13 B18 B22 108.3(5) . . ?
B17 B18 B22 59.8(4) . . ?
B14 B18 B22 107.4(5) . . ?
B13 B18 B19 108.0(5) . . ?
B17 B18 B19 107.8(5) . . ?
B14 B18 B19 59.4(4) . . ?
B22 B18 B19 59.9(4) . . ?
B13 B18 H18 121.3 . . ?
B17 B18 H18 121.7 . . ?
B14 B18 H18 122.0 . . ?
B22 B18 H18 121.9 . . ?
B19 B18 H18 122.0 . . ?
B14 B19 B22 107.6(5) . . ?
B14 B19 B15 59.9(4) . . ?
B22 B19 B15 108.0(5) . . ?
B14 B19 B18 59.8(4) . . ?
B22 B19 B18 59.8(4) . . ?
B15 B19 B18 107.9(5) . . ?
B14 B19 B20 107.6(5) . . ?
B22 B19 B20 60.4(4) . . ?
B15 B19 B20 59.7(4) . . ?
B18 B19 B20 107.9(5) . . ?
B14 B19 H19 122.0 . . ?
B22 B19 H19 121.7 . . ?
B15 B19 H19 121.8 . . ?
B18 B19 H19 121.8 . . ?
B20 B19 H19 121.8 . . ?
B16 B20 B21 60.4(4) . . ?
B16 B20 B15 60.4(4) . . ?
B21 B20 B15 108.4(5) . . ?
B16 B20 B19 108.4(5) . . ?
B21 B20 B19 107.8(5) . . ?
B15 B20 B19 60.0(4) . . ?
B16 B20 B22 108.1(5) . . ?
B21 B20 B22 59.8(4) . . ?
B15 B20 B22 107.7(5) . . ?
B19 B20 B22 59.6(4) . . ?
B16 B20 H20 121.3 . . ?
B21 B20 H20 121.6 . . ?
B15 B20 H20 121.5 . . ?
B19 B20 H20 121.8 . . ?
B22 B20 H20 122.1 . . ?
C5 B21 B20 104.1(4) . . ?
C5 B21 B22 104.0(5) . . ?
B20 B21 B22 60.6(4) . . ?
C5 B21 B16 58.7(4) . . ?
B20 B21 B16 59.6(4) . . ?
B22 B21 B16 108.1(5) . . ?
C5 B21 B17 58.4(4) . . ?
B20 B21 B17 107.8(5) . . ?
B22 B21 B17 59.4(4) . . ?
B16 B21 B17 107.9(4) . . ?
C5 B21 H21 125.3 . . ?
B20 B21 H21 122.5 . . ?
B22 B21 H21 122.4 . . ?
B16 B21 H21 121.5 . . ?
B17 B21 H21 121.7 . . ?
B17 B22 B18 59.7(4) . . ?
B17 B22 B19 108.0(5) . . ?
B18 B22 B19 60.3(4) . . ?
B17 B22 B21 60.4(4) . . ?
B18 B22 B21 108.2(5) . . ?
B19 B22 B21 108.1(5) . . ?
B17 B22 B20 107.8(5) . . ?
B18 B22 B20 108.1(5) . . ?
B19 B22 B20 60.1(4) . . ?
B21 B22 B20 59.7(4) . . ?
B17 B22 H22 121.8 . . ?
B18 B22 H22 121.6 . . ?
B19 B22 H22 121.6 . . ?
B21 B22 H22 121.6 . . ?
B20 B22 H22 121.9 . . ?
C1 C3 S1 121.9(4) . . ?
C1 C3 S2 124.7(4) . . ?
S1 C3 S2 113.3(3) . . ?
C6 C4 C5 116.5(4) . . ?
C6 C4 B15 123.6(4) . . ?
C5 C4 B15 110.0(4) . . ?
C6 C4 B14 123.5(4) . . ?
C5 C4 B14 109.6(4) . . ?
B15 C4 B14 62.3(4) . . ?
C6 C4 B16 116.6(4) . . ?
C5 C4 B16 60.6(3) . . ?
B15 C4 B16 62.6(4) . . ?
B14 C4 B16 113.6(4) . . ?
C6 C4 B13 115.6(4) . . ?
C5 C4 B13 61.2(4) . . ?
B15 C4 B13 113.7(4) . . ?
B14 C4 B13 62.0(4) . . ?
B16 C4 B13 113.8(4) . . ?
C4 C5 B21 112.6(5) . . ?
C4 C5 B17 111.9(4) . . ?
B21 C5 B17 63.4(4) . . ?
C4 C5 B16 61.8(3) . . ?
B21 C5 B16 63.3(4) . . ?
B17 C5 B16 115.7(5) . . ?
C4 C5 B13 61.6(3) . . ?
B21 C5 B13 115.4(5) . . ?
B17 C5 B13 62.4(4) . . ?
B16 C5 B13 115.2(4) . . ?
C4 C5 H5 113(4) . . ?
B21 C5 H5 126(4) . . ?
B17 C5 H5 121(4) . . ?
B16 C5 H5 118(4) . . ?
B13 C5 H5 111(4) . . ?
C4 C6 S4 119.2(4) . . ?
C4 C6 S3 112.6(4) . . ?
S4 C6 S3 128.1(3) . . ?
C11 C7 C8 108.5(5) . . ?
C11 C7 C12 126.2(5) . . ?
C8 C7 C12 125.3(5) . . ?
C11 C7 Rh1 71.4(3) . . ?
C8 C7 Rh1 69.6(3) . . ?
C12 C7 Rh1 127.4(4) . . ?
C7 C8 C9 107.9(5) . . ?
C7 C8 C13 125.7(5) . . ?
C9 C8 C13 126.2(5) . . ?
C7 C8 Rh1 71.7(3) . . ?
C9 C8 Rh1 72.0(3) . . ?
C13 C8 Rh1 125.5(4) . . ?
C10 C9 C8 107.2(4) . . ?
C10 C9 C14 126.5(5) . . ?
C8 C9 C14 126.4(5) . . ?
C10 C9 Rh1 71.1(3) . . ?
C8 C9 Rh1 69.1(3) . . ?
C14 C9 Rh1 125.0(4) . . ?
C9 C10 C11 108.7(4) . . ?
C9 C10 C15 126.2(5) . . ?
C11 C10 C15 124.9(5) . . ?
C9 C10 Rh1 70.7(3) . . ?
C11 C10 Rh1 70.6(3) . . ?
C15 C10 Rh1 128.7(4) . . ?
C7 C11 C10 107.7(5) . . ?
C7 C11 C16 126.5(5) . . ?
C10 C11 C16 125.7(5) . . ?
C7 C11 Rh1 70.5(3) . . ?
C10 C11 Rh1 71.1(3) . . ?
C16 C11 Rh1 127.7(4) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B7 145.8(5) . . . . ?
B4 C1 C2 B7 -0.3(6) . . . . ?
B5 C1 C2 B7 -68.4(6) . . . . ?
B3 C1 C2 B7 39.3(5) . . . . ?
B6 C1 C2 B7 -106.8(5) . . . . ?
C3 C1 C2 B11 -146.4(5) . . . . ?
B4 C1 C2 B11 67.5(6) . . . . ?
B5 C1 C2 B11 -0.6(6) . . . . ?
B3 C1 C2 B11 107.1(5) . . . . ?
B6 C1 C2 B11 -39.0(5) . . . . ?
C3 C1 C2 B6 -107.4(5) . . . . ?
B4 C1 C2 B6 106.5(5) . . . . ?
B5 C1 C2 B6 38.4(4) . . . . ?
B3 C1 C2 B6 146.1(5) . . . . ?
C3 C1 C2 B3 106.5(5) . . . . ?
B4 C1 C2 B3 -39.6(4) . . . . ?
B5 C1 C2 B3 -107.7(5) . . . . ?
B6 C1 C2 B3 -146.1(5) . . . . ?
C3 C1 B3 C2 -107.7(5) . . . . ?
B4 C1 B3 C2 137.7(5) . . . . ?
B5 C1 B3 C2 101.3(5) . . . . ?
B6 C1 B3 C2 32.4(5) . . . . ?
C3 C1 B3 B8 154.6(5) . . . . ?
C2 C1 B3 B8 -97.7(5) . . . . ?
B4 C1 B3 B8 40.1(5) . . . . ?
B5 C1 B3 B8 3.6(7) . . . . ?
B6 C1 B3 B8 -65.3(6) . . . . ?
C3 C1 B3 B4 114.5(5) . . . . ?
C2 C1 B3 B4 -137.7(5) . . . . ?
B5 C1 B3 B4 -36.5(5) . . . . ?
B6 C1 B3 B4 -105.4(5) . . . . ?
C3 C1 B3 B7 -143.1(5) . . . . ?
C2 C1 B3 B7 -35.4(4) . . . . ?
B4 C1 B3 B7 102.4(5) . . . . ?
B5 C1 B3 B7 65.9(6) . . . . ?
B6 C1 B3 B7 -3.0(6) . . . . ?
B7 C2 B3 C1 -138.5(5) . . . . ?
B11 C2 B3 C1 -102.4(5) . . . . ?
B6 C2 B3 C1 -32.9(4) . . . . ?
C1 C2 B3 B8 98.1(5) . . . . ?
B7 C2 B3 B8 -40.4(5) . . . . ?
B11 C2 B3 B8 -4.3(6) . . . . ?
B6 C2 B3 B8 65.2(6) . . . . ?
C1 C2 B3 B4 36.0(4) . . . . ?
B7 C2 B3 B4 -102.5(5) . . . . ?
B11 C2 B3 B4 -66.5(6) . . . . ?
B6 C2 B3 B4 3.1(6) . . . . ?
C1 C2 B3 B7 138.5(5) . . . . ?
B11 C2 B3 B7 36.1(5) . . . . ?
B6 C2 B3 B7 105.6(5) . . . . ?
C3 C1 B4 B3 -104.6(5) . . . . ?
C2 C1 B4 B3 39.3(5) . . . . ?
B5 C1 B4 B3 142.7(5) . . . . ?
B6 C1 B4 B3 105.9(5) . . . . ?
C3 C1 B4 B8 -144.7(5) . . . . ?
C2 C1 B4 B8 -0.8(6) . . . . ?
B5 C1 B4 B8 102.7(5) . . . . ?
B3 C1 B4 B8 -40.0(5) . . . . ?
B6 C1 B4 B8 65.8(6) . . . . ?
C3 C1 B4 B9 152.5(5) . . . . ?
C2 C1 B4 B9 -63.6(6) . . . . ?
B5 C1 B4 B9 39.9(4) . . . . ?
B3 C1 B4 B9 -102.9(5) . . . . ?
B6 C1 B4 B9 3.0(6) . . . . ?
C3 C1 B4 B5 112.6(5) . . . . ?
C2 C1 B4 B5 -103.5(5) . . . . ?
B3 C1 B4 B5 -142.7(5) . . . . ?
B6 C1 B4 B5 -36.9(5) . . . . ?
C2 B3 B4 C1 -35.4(4) . . . . ?
B8 B3 B4 C1 -134.0(5) . . . . ?
B7 B3 B4 C1 -95.7(5) . . . . ?
C1 B3 B4 B8 134.0(5) . . . . ?
C2 B3 B4 B8 98.6(5) . . . . ?
B7 B3 B4 B8 38.4(5) . . . . ?
C1 B3 B4 B9 96.7(5) . . . . ?
C2 B3 B4 B9 61.4(6) . . . . ?
B8 B3 B4 B9 -37.3(5) . . . . ?
B7 B3 B4 B9 1.1(6) . . . . ?
C1 B3 B4 B5 33.1(4) . . . . ?
C2 B3 B4 B5 -2.3(6) . . . . ?
B8 B3 B4 B5 -100.9(5) . . . . ?
B7 B3 B4 B5 -62.5(6) . . . . ?
C3 C1 B5 B6 105.6(5) . . . . ?
C2 C1 B5 B6 -38.0(4) . . . . ?
B4 C1 B5 B6 -141.6(5) . . . . ?
B3 C1 B5 B6 -105.4(5) . . . . ?
C3 C1 B5 B9 -152.6(5) . . . . ?
C2 C1 B5 B9 63.8(6) . . . . ?
B4 C1 B5 B9 -39.8(5) . . . . ?
B3 C1 B5 B9 -3.6(6) . . . . ?
B6 C1 B5 B9 101.8(5) . . . . ?
C3 C1 B5 B4 -112.8(6) . . . . ?
C2 C1 B5 B4 103.6(5) . . . . ?
B3 C1 B5 B4 36.2(5) . . . . ?
B6 C1 B5 B4 141.6(5) . . . . ?
C3 C1 B5 B10 145.4(5) . . . . ?
C2 C1 B5 B10 1.7(6) . . . . ?
B4 C1 B5 B10 -101.8(5) . . . . ?
B3 C1 B5 B10 -65.7(6) . . . . ?
B6 C1 B5 B10 39.8(4) . . . . ?
B3 B4 B5 C1 -33.5(4) . . . . ?
B8 B4 B5 C1 -96.9(5) . . . . ?
B9 B4 B5 C1 -134.3(5) . . . . ?
C1 B4 B5 B6 34.3(4) . . . . ?
B3 B4 B5 B6 0.8(6) . . . . ?
B8 B4 B5 B6 -62.6(6) . . . . ?
B9 B4 B5 B6 -99.9(5) . . . . ?
C1 B4 B5 B9 134.3(5) . . . . ?
B3 B4 B5 B9 100.8(5) . . . . ?
B8 B4 B5 B9 37.3(5) . . . . ?
C1 B4 B5 B10 96.8(5) . . . . ?
B3 B4 B5 B10 63.3(6) . . . . ?
B8 B4 B5 B10 -0.1(6) . . . . ?
B9 B4 B5 B10 -37.5(4) . . . . ?
B7 C2 B6 C1 102.5(5) . . . . ?
B11 C2 B6 C1 138.8(5) . . . . ?
B3 C2 B6 C1 32.7(4) . . . . ?
C1 C2 B6 B10 -98.6(5) . . . . ?
B7 C2 B6 B10 3.8(7) . . . . ?
B11 C2 B6 B10 40.1(5) . . . . ?
B3 C2 B6 B10 -65.9(6) . . . . ?
C1 C2 B6 B5 -35.3(4) . . . . ?
B7 C2 B6 B5 67.1(6) . . . . ?
B11 C2 B6 B5 103.5(5) . . . . ?
B3 C2 B6 B5 -2.6(6) . . . . ?
C1 C2 B6 B11 -138.8(5) . . . . ?
B7 C2 B6 B11 -36.3(5) . . . . ?
B3 C2 B6 B11 -106.0(5) . . . . ?
C3 C1 B6 C2 107.2(5) . . . . ?
B4 C1 B6 C2 -101.6(5) . . . . ?
B5 C1 B6 C2 -138.9(5) . . . . ?
B3 C1 B6 C2 -32.6(5) . . . . ?
C3 C1 B6 B10 -154.7(5) . . . . ?
C2 C1 B6 B10 98.1(5) . . . . ?
B4 C1 B6 B10 -3.5(6) . . . . ?
B5 C1 B6 B10 -40.8(4) . . . . ?
B3 C1 B6 B10 65.6(6) . . . . ?
C3 C1 B6 B5 -114.0(5) . . . . ?
C2 C1 B6 B5 138.9(5) . . . . ?
B4 C1 B6 B5 37.3(5) . . . . ?
B3 C1 B6 B5 106.3(5) . . . . ?
C3 C1 B6 B11 142.7(5) . . . . ?
C2 C1 B6 B11 35.5(4) . . . . ?
B4 C1 B6 B11 -66.1(6) . . . . ?
B5 C1 B6 B11 -103.3(5) . . . . ?
B3 C1 B6 B11 3.0(6) . . . . ?
C1 B5 B6 C2 34.7(4) . . . . ?
B9 B5 B6 C2 -62.2(6) . . . . ?
B4 B5 B6 C2 1.0(6) . . . . ?
B10 B5 B6 C2 -99.2(5) . . . . ?
B9 B5 B6 C1 -96.9(5) . . . . ?
B4 B5 B6 C1 -33.7(4) . . . . ?
B10 B5 B6 C1 -133.9(5) . . . . ?
C1 B5 B6 B10 133.9(5) . . . . ?
B9 B5 B6 B10 37.0(4) . . . . ?
B4 B5 B6 B10 100.2(5) . . . . ?
C1 B5 B6 B11 95.9(5) . . . . ?
B9 B5 B6 B11 -1.0(6) . . . . ?
B4 B5 B6 B11 62.2(6) . . . . ?
B10 B5 B6 B11 -38.0(5) . . . . ?
C1 C2 B7 B11 104.2(5) . . . . ?
B6 C2 B7 B11 36.2(5) . . . . ?
B3 C2 B7 B11 142.9(5) . . . . ?
C1 C2 B7 B12 63.7(6) . . . . ?
B11 C2 B7 B12 -40.5(5) . . . . ?
B6 C2 B7 B12 -4.2(7) . . . . ?
B3 C2 B7 B12 102.5(5) . . . . ?
C1 C2 B7 B8 1.3(6) . . . . ?
B11 C2 B7 B8 -102.9(5) . . . . ?
B6 C2 B7 B8 -66.6(6) . . . . ?
B3 C2 B7 B8 40.0(5) . . . . ?
C1 C2 B7 B3 -38.8(4) . . . . ?
B11 C2 B7 B3 -142.9(5) . . . . ?
B6 C2 B7 B3 -106.7(5) . . . . ?
C1 B3 B7 C2 34.9(4) . . . . ?
B8 B3 B7 C2 133.7(5) . . . . ?
B4 B3 B7 C2 95.3(5) . . . . ?
C1 B3 B7 B11 1.8(6) . . . . ?
C2 B3 B7 B11 -33.1(5) . . . . ?
B8 B3 B7 B11 100.6(5) . . . . ?
B4 B3 B7 B11 62.2(6) . . . . ?
C1 B3 B7 B12 -62.0(6) . . . . ?
C2 B3 B7 B12 -96.8(5) . . . . ?
B8 B3 B7 B12 36.9(5) . . . . ?
B4 B3 B7 B12 -1.5(6) . . . . ?
C1 B3 B7 B8 -98.8(5) . . . . ?
C2 B3 B7 B8 -133.7(5) . . . . ?
B4 B3 B7 B8 -38.4(5) . . . . ?
C1 B3 B8 B4 -39.0(4) . . . . ?
C2 B3 B8 B4 -97.8(5) . . . . ?
B7 B3 B8 B4 -137.0(5) . . . . ?
C1 B3 B8 B7 98.0(5) . . . . ?
C2 B3 B8 B7 39.2(4) . . . . ?
B4 B3 B8 B7 137.0(5) . . . . ?
C1 B3 B8 B12 61.1(6) . . . . ?
C2 B3 B8 B12 2.3(6) . . . . ?
B4 B3 B8 B12 100.2(5) . . . . ?
B7 B3 B8 B12 -36.9(5) . . . . ?
C1 B3 B8 B9 -2.0(7) . . . . ?
C2 B3 B8 B9 -60.8(6) . . . . ?
B4 B3 B8 B9 37.0(5) . . . . ?
B7 B3 B8 B9 -100.0(5) . . . . ?
C1 B4 B8 B3 40.0(4) . . . . ?
B9 B4 B8 B3 138.6(5) . . . . ?
B5 B4 B8 B3 101.5(5) . . . . ?
C1 B4 B8 B7 1.5(6) . . . . ?
B3 B4 B8 B7 -38.5(5) . . . . ?
B9 B4 B8 B7 100.2(5) . . . . ?
B5 B4 B8 B7 63.1(6) . . . . ?
C1 B4 B8 B12 -61.7(6) . . . . ?
B3 B4 B8 B12 -101.7(5) . . . . ?
B9 B4 B8 B12 36.9(5) . . . . ?
B5 B4 B8 B12 -0.1(6) . . . . ?
C1 B4 B8 B9 -98.6(5) . . . . ?
B3 B4 B8 B9 -138.6(5) . . . . ?
B5 B4 B8 B9 -37.1(5) . . . . ?
C2 B7 B8 B3 -40.0(4) . . . . ?
B11 B7 B8 B3 -101.6(5) . . . . ?
B12 B7 B8 B3 -138.9(5) . . . . ?
C2 B7 B8 B4 -1.7(7) . . . . ?
B11 B7 B8 B4 -63.3(6) . . . . ?
B12 B7 B8 B4 -100.5(5) . . . . ?
B3 B7 B8 B4 38.3(5) . . . . ?
C2 B7 B8 B12 98.8(5) . . . . ?
B11 B7 B8 B12 37.2(5) . . . . ?
B3 B7 B8 B12 138.9(5) . . . . ?
C2 B7 B8 B9 61.4(6) . . . . ?
B11 B7 B8 B9 -0.2(6) . . . . ?
B12 B7 B8 B9 -37.4(4) . . . . ?
B3 B7 B8 B9 101.5(5) . . . . ?
C1 B4 B9 B12 62.1(6) . . . . ?
B3 B4 B9 B12 -0.3(6) . . . . ?
B8 B4 B9 B12 -37.3(5) . . . . ?
B5 B4 B9 B12 101.4(5) . . . . ?
C1 B4 B9 B5 -39.3(4) . . . . ?
B3 B4 B9 B5 -101.7(5) . . . . ?
B8 B4 B9 B5 -138.6(5) . . . . ?
C1 B4 B9 B10 -1.3(6) . . . . ?
B3 B4 B9 B10 -63.7(6) . . . . ?
B8 B4 B9 B10 -100.7(5) . . . . ?
B5 B4 B9 B10 38.0(4) . . . . ?
C1 B4 B9 B8 99.4(5) . . . . ?
B3 B4 B9 B8 37.0(5) . . . . ?
B5 B4 B9 B8 138.6(5) . . . . ?
C1 B5 B9 B12 -61.6(6) . . . . ?
B6 B5 B9 B12 0.6(6) . . . . ?
B4 B5 B9 B12 -100.6(5) . . . . ?
B10 B5 B9 B12 37.3(5) . . . . ?
C1 B5 B9 B4 38.9(4) . . . . ?
B6 B5 B9 B4 101.2(5) . . . . ?
B10 B5 B9 B4 137.9(5) . . . . ?
C1 B5 B9 B10 -98.9(5) . . . . ?
B6 B5 B9 B10 -36.7(4) . . . . ?
B4 B5 B9 B10 -137.9(5) . . . . ?
C1 B5 B9 B8 2.1(6) . . . . ?
B6 B5 B9 B8 64.3(6) . . . . ?
B4 B5 B9 B8 -36.9(5) . . . . ?
B10 B5 B9 B8 101.0(5) . . . . ?
B3 B8 B9 B12 101.3(6) . . . . ?
B4 B8 B9 B12 138.4(5) . . . . ?
B7 B8 B9 B12 37.6(5) . . . . ?
B3 B8 B9 B4 -37.1(5) . . . . ?
B7 B8 B9 B4 -100.8(5) . . . . ?
B12 B8 B9 B4 -138.4(5) . . . . ?
B3 B8 B9 B5 0.0(7) . . . . ?
B4 B8 B9 B5 37.1(5) . . . . ?
B7 B8 B9 B5 -63.7(6) . . . . ?
B12 B8 B9 B5 -101.3(5) . . . . ?
B3 B8 B9 B10 64.0(6) . . . . ?
B4 B8 B9 B10 101.2(5) . . . . ?
B7 B8 B9 B10 0.3(6) . . . . ?
B12 B8 B9 B10 -37.2(4) . . . . ?
C2 B6 B10 B11 -39.3(5) . . . . ?
C1 B6 B10 B11 -98.4(5) . . . . ?
B5 B6 B10 B11 -137.8(5) . . . . ?
C2 B6 B10 B12 -1.8(6) . . . . ?
C1 B6 B10 B12 -60.9(6) . . . . ?
B5 B6 B10 B12 -100.3(5) . . . . ?
B11 B6 B10 B12 37.5(5) . . . . ?
C2 B6 B10 B9 61.5(6) . . . . ?
C1 B6 B10 B9 2.4(6) . . . . ?
B5 B6 B10 B9 -37.0(4) . . . . ?
B11 B6 B10 B9 100.8(5) . . . . ?
C2 B6 B10 B5 98.5(5) . . . . ?
C1 B6 B10 B5 39.4(4) . . . . ?
B11 B6 B10 B5 137.8(5) . . . . ?
B12 B9 B10 B6 -101.3(5) . . . . ?
B4 B9 B10 B6 -0.7(6) . . . . ?
B5 B9 B10 B6 37.1(4) . . . . ?
B8 B9 B10 B6 -63.9(6) . . . . ?
B12 B9 B10 B11 -37.7(4) . . . . ?
B4 B9 B10 B11 62.9(6) . . . . ?
B5 B9 B10 B11 100.7(5) . . . . ?
B8 B9 B10 B11 -0.3(6) . . . . ?
B4 B9 B10 B12 100.5(5) . . . . ?
B5 B9 B10 B12 138.4(5) . . . . ?
B8 B9 B10 B12 37.3(5) . . . . ?
B12 B9 B10 B5 -138.4(5) . . . . ?
B4 B9 B10 B5 -37.8(4) . . . . ?
B8 B9 B10 B5 -101.0(5) . . . . ?
C1 B5 B10 B6 -40.0(4) . . . . ?
B9 B5 B10 B6 -138.3(5) . . . . ?
B4 B5 B10 B6 -100.8(5) . . . . ?
C1 B5 B10 B11 -2.3(6) . . . . ?
B6 B5 B10 B11 37.8(5) . . . . ?
B9 B5 B10 B11 -100.6(5) . . . . ?
B4 B5 B10 B11 -63.1(6) . . . . ?
C1 B5 B10 B12 61.2(6) . . . . ?
B6 B5 B10 B12 101.2(5) . . . . ?
B9 B5 B10 B12 -37.1(4) . . . . ?
B4 B5 B10 B12 0.4(6) . . . . ?
C1 B5 B10 B9 98.3(5) . . . . ?
B6 B5 B10 B9 138.3(5) . . . . ?
B4 B5 B10 B9 37.5(4) . . . . ?
C1 C2 B11 B7 -103.7(5) . . . . ?
B6 C2 B11 B7 -142.5(5) . . . . ?
B3 C2 B11 B7 -36.1(5) . . . . ?
C1 C2 B11 B6 38.8(4) . . . . ?
B7 C2 B11 B6 142.5(5) . . . . ?
B3 C2 B11 B6 106.4(5) . . . . ?
C1 C2 B11 B10 -0.9(6) . . . . ?
B7 C2 B11 B10 102.8(5) . . . . ?
B6 C2 B11 B10 -39.7(5) . . . . ?
B3 C2 B11 B10 66.7(6) . . . . ?
C1 C2 B11 B12 -63.2(6) . . . . ?
B7 C2 B11 B12 40.5(5) . . . . ?
B6 C2 B11 B12 -102.0(5) . . . . ?
B3 C2 B11 B12 4.4(6) . . . . ?
B12 B7 B11 C2 133.6(5) . . . . ?
B8 B7 B11 C2 96.3(5) . . . . ?
B3 B7 B11 C2 33.3(4) . . . . ?
C2 B7 B11 B6 -33.3(5) . . . . ?
B12 B7 B11 B6 100.3(5) . . . . ?
B8 B7 B11 B6 63.0(6) . . . . ?
B3 B7 B11 B6 -0.1(7) . . . . ?
C2 B7 B11 B10 -96.4(5) . . . . ?
B12 B7 B11 B10 37.3(5) . . . . ?
B8 B7 B11 B10 0.0(6) . . . . ?
B3 B7 B11 B10 -63.1(6) . . . . ?
C2 B7 B11 B12 -133.6(5) . . . . ?
B8 B7 B11 B12 -37.3(5) . . . . ?
B3 B7 B11 B12 -100.3(5) . . . . ?
C1 B6 B11 C2 -34.8(4) . . . . ?
B10 B6 B11 C2 -134.2(5) . . . . ?
B5 B6 B11 C2 -95.8(5) . . . . ?
C2 B6 B11 B7 33.1(5) . . . . ?
C1 B6 B11 B7 -1.7(6) . . . . ?
B10 B6 B11 B7 -101.0(5) . . . . ?
B5 B6 B11 B7 -62.7(6) . . . . ?
C2 B6 B11 B10 134.2(5) . . . . ?
C1 B6 B11 B10 99.4(5) . . . . ?
B5 B6 B11 B10 38.3(5) . . . . ?
C2 B6 B11 B12 96.8(5) . . . . ?
C1 B6 B11 B12 62.0(6) . . . . ?
B10 B6 B11 B12 -37.3(5) . . . . ?
B5 B6 B11 B12 1.0(7) . . . . ?
B6 B10 B11 C2 39.5(4) . . . . ?
B12 B10 B11 C2 -98.6(5) . . . . ?
B9 B10 B11 C2 -61.0(6) . . . . ?
B5 B10 B11 C2 1.9(6) . . . . ?
B6 B10 B11 B7 100.8(5) . . . . ?
B12 B10 B11 B7 -37.4(5) . . . . ?
B9 B10 B11 B7 0.2(6) . . . . ?
B5 B10 B11 B7 63.2(6) . . . . ?
B12 B10 B11 B6 -138.1(5) . . . . ?
B9 B10 B11 B6 -100.6(5) . . . . ?
B5 B10 B11 B6 -37.6(4) . . . . ?
B6 B10 B11 B12 138.1(5) . . . . ?
B9 B10 B11 B12 37.6(5) . . . . ?
B5 B10 B11 B12 100.6(5) . . . . ?
B4 B9 B12 B10 -101.3(5) . . . . ?
B5 B9 B12 B10 -37.6(4) . . . . ?
B8 B9 B12 B10 -138.3(5) . . . . ?
B4 B9 B12 B11 -63.7(6) . . . . ?
B5 B9 B12 B11 0.0(7) . . . . ?
B10 B9 B12 B11 37.6(5) . . . . ?
B8 B9 B12 B11 -100.7(5) . . . . ?
B4 B9 B12 B7 -0.7(7) . . . . ?
B5 B9 B12 B7 63.1(6) . . . . ?
B10 B9 B12 B7 100.6(5) . . . . ?
B8 B9 B12 B7 -37.7(5) . . . . ?
B4 B9 B12 B8 37.1(5) . . . . ?
B5 B9 B12 B8 100.8(5) . . . . ?
B10 B9 B12 B8 138.3(5) . . . . ?
B6 B10 B12 B9 100.2(5) . . . . ?
B11 B10 B12 B9 137.8(5) . . . . ?
B5 B10 B12 B9 37.0(4) . . . . ?
B6 B10 B12 B11 -37.6(5) . . . . ?
B9 B10 B12 B11 -137.8(5) . . . . ?
B5 B10 B12 B11 -100.8(5) . . . . ?
B6 B10 B12 B7 -0.6(7) . . . . ?
B11 B10 B12 B7 37.0(5) . . . . ?
B9 B10 B12 B7 -100.9(6) . . . . ?
B5 B10 B12 B7 -63.9(6) . . . . ?
B6 B10 B12 B8 62.8(6) . . . . ?
B11 B10 B12 B8 100.4(5) . . . . ?
B9 B10 B12 B8 -37.5(5) . . . . ?
B5 B10 B12 B8 -0.5(6) . . . . ?
C2 B11 B12 B9 61.0(6) . . . . ?
B7 B11 B12 B9 100.7(5) . . . . ?
B6 B11 B12 B9 -0.6(7) . . . . ?
B10 B11 B12 B9 -37.7(5) . . . . ?
C2 B11 B12 B10 98.8(5) . . . . ?
B7 B11 B12 B10 138.4(5) . . . . ?
B6 B11 B12 B10 37.1(5) . . . . ?
C2 B11 B12 B7 -39.7(4) . . . . ?
B6 B11 B12 B7 -101.3(5) . . . . ?
B10 B11 B12 B7 -138.4(5) . . . . ?
C2 B11 B12 B8 -2.6(6) . . . . ?
B7 B11 B12 B8 37.1(5) . . . . ?
B6 B11 B12 B8 -64.3(6) . . . . ?
B10 B11 B12 B8 -101.4(5) . . . . ?
C2 B7 B12 B9 -60.8(6) . . . . ?
B11 B7 B12 B9 -100.6(5) . . . . ?
B8 B7 B12 B9 37.8(5) . . . . ?
B3 B7 B12 B9 1.3(7) . . . . ?
C2 B7 B12 B10 2.8(7) . . . . ?
B11 B7 B12 B10 -37.1(5) . . . . ?
B8 B7 B12 B10 101.4(5) . . . . ?
B3 B7 B12 B10 64.9(6) . . . . ?
C2 B7 B12 B11 39.9(5) . . . . ?
B8 B7 B12 B11 138.5(5) . . . . ?
B3 B7 B12 B11 102.0(5) . . . . ?
C2 B7 B12 B8 -98.6(5) . . . . ?
B11 B7 B12 B8 -138.5(5) . . . . ?
B3 B7 B12 B8 -36.5(5) . . . . ?
B3 B8 B12 B9 -100.7(5) . . . . ?
B4 B8 B12 B9 -37.1(5) . . . . ?
B7 B8 B12 B9 -137.7(5) . . . . ?
B3 B8 B12 B10 -63.2(6) . . . . ?
B4 B8 B12 B10 0.4(6) . . . . ?
B7 B8 B12 B10 -100.3(5) . . . . ?
B9 B8 B12 B10 37.4(5) . . . . ?
B3 B8 B12 B11 0.2(6) . . . . ?
B4 B8 B12 B11 63.8(6) . . . . ?
B7 B8 B12 B11 -36.9(4) . . . . ?
B9 B8 B12 B11 100.8(5) . . . . ?
B3 B8 B12 B7 37.1(5) . . . . ?
B4 B8 B12 B7 100.7(5) . . . . ?
B9 B8 B12 B7 137.7(5) . . . . ?
C5 B13 B14 C4 -36.5(4) . . . . ?
B18 B13 B14 C4 -134.9(5) . . . . ?
B17 B13 B14 C4 -97.0(5) . . . . ?
C5 B13 B14 B19 61.0(6) . . . . ?
C4 B13 B14 B19 97.5(5) . . . . ?
B18 B13 B14 B19 -37.4(5) . . . . ?
B17 B13 B14 B19 0.6(6) . . . . ?
C5 B13 B14 B18 98.4(5) . . . . ?
C4 B13 B14 B18 134.9(5) . . . . ?
B17 B13 B14 B18 38.0(5) . . . . ?
C5 B13 B14 B15 -3.4(6) . . . . ?
C4 B13 B14 B15 33.2(4) . . . . ?
B18 B13 B14 B15 -101.8(5) . . . . ?
B17 B13 B14 B15 -63.8(5) . . . . ?
B19 B14 B15 C4 -134.8(5) . . . . ?
B18 B14 B15 C4 -96.9(5) . . . . ?
B13 B14 B15 C4 -33.4(4) . . . . ?
C4 B14 B15 B20 97.2(5) . . . . ?
B19 B14 B15 B20 -37.6(5) . . . . ?
B18 B14 B15 B20 0.3(6) . . . . ?
B13 B14 B15 B20 63.7(6) . . . . ?
C4 B14 B15 B19 134.8(5) . . . . ?
B18 B14 B15 B19 37.9(5) . . . . ?
B13 B14 B15 B19 101.4(5) . . . . ?
C4 B14 B15 B16 34.3(4) . . . . ?
B19 B14 B15 B16 -100.5(5) . . . . ?
B18 B14 B15 B16 -62.6(6) . . . . ?
B13 B14 B15 B16 0.8(6) . . . . ?
C4 B15 B16 C5 36.3(4) . . . . ?
B14 B15 B16 C5 2.1(6) . . . . ?
B20 B15 B16 C5 -98.2(5) . . . . ?
B19 B15 B16 C5 -60.8(6) . . . . ?
B14 B15 B16 C4 -34.3(4) . . . . ?
B20 B15 B16 C4 -134.5(5) . . . . ?
B19 B15 B16 C4 -97.1(5) . . . . ?
C4 B15 B16 B20 134.5(5) . . . . ?
B14 B15 B16 B20 100.2(5) . . . . ?
B19 B15 B16 B20 37.4(5) . . . . ?
C4 B15 B16 B21 96.8(5) . . . . ?
B14 B15 B16 B21 62.5(6) . . . . ?
B20 B15 B16 B21 -37.7(5) . . . . ?
B19 B15 B16 B21 -0.3(6) . . . . ?
C4 B13 B17 C5 34.4(4) . . . . ?
B18 B13 B17 C5 133.7(5) . . . . ?
B14 B13 B17 C5 95.6(5) . . . . ?
C5 B13 B17 B18 -133.7(5) . . . . ?
C4 B13 B17 B18 -99.3(5) . . . . ?
B14 B13 B17 B18 -38.1(5) . . . . ?
C5 B13 B17 B22 -96.2(5) . . . . ?
C4 B13 B17 B22 -61.8(6) . . . . ?
B18 B13 B17 B22 37.5(5) . . . . ?
B14 B13 B17 B22 -0.6(6) . . . . ?
C5 B13 B17 B21 -32.4(5) . . . . ?
C4 B13 B17 B21 2.0(6) . . . . ?
B18 B13 B17 B21 101.3(6) . . . . ?
B14 B13 B17 B21 63.2(6) . . . . ?
C5 B13 B18 B17 39.2(4) . . . . ?
C4 B13 B18 B17 98.4(5) . . . . ?
B14 B13 B18 B17 137.2(5) . . . . ?
C5 B13 B18 B14 -98.0(5) . . . . ?
C4 B13 B18 B14 -38.8(4) . . . . ?
B17 B13 B18 B14 -137.2(5) . . . . ?
C5 B13 B18 B22 2.0(6) . . . . ?
C4 B13 B18 B22 61.2(6) . . . . ?
B17 B13 B18 B22 -37.2(5) . . . . ?
B14 B13 B18 B22 100.0(6) . . . . ?
C5 B13 B18 B19 -61.4(6) . . . . ?
C4 B13 B18 B19 -2.2(6) . . . . ?
B17 B13 B18 B19 -100.6(5) . . . . ?
B14 B13 B18 B19 36.6(5) . . . . ?
C5 B17 B18 B13 -40.1(5) . . . . ?
B22 B17 B18 B13 -138.4(5) . . . . ?
B21 B17 B18 B13 -101.0(5) . . . . ?
C5 B17 B18 B14 -1.8(7) . . . . ?
B22 B17 B18 B14 -100.0(6) . . . . ?
B13 B17 B18 B14 38.3(5) . . . . ?
B21 B17 B18 B14 -62.7(6) . . . . ?
C5 B17 B18 B22 98.2(5) . . . . ?
B13 B17 B18 B22 138.4(5) . . . . ?
B21 B17 B18 B22 37.3(5) . . . . ?
C5 B17 B18 B19 60.9(6) . . . . ?
B22 B17 B18 B19 -37.3(5) . . . . ?
B13 B17 B18 B19 101.1(5) . . . . ?
B21 B17 B18 B19 0.0(6) . . . . ?
C4 B14 B18 B13 39.2(4) . . . . ?
B19 B14 B18 B13 138.8(5) . . . . ?
B15 B14 B18 B13 100.9(5) . . . . ?
C4 B14 B18 B17 0.9(7) . . . . ?
B19 B14 B18 B17 100.4(6) . . . . ?
B15 B14 B18 B17 62.5(6) . . . . ?
B13 B14 B18 B17 -38.4(5) . . . . ?
C4 B14 B18 B22 -62.3(6) . . . . ?
B19 B14 B18 B22 37.2(5) . . . . ?
B15 B14 B18 B22 -0.6(6) . . . . ?
B13 B14 B18 B22 -101.5(5) . . . . ?
C4 B14 B18 B19 -99.5(5) . . . . ?
B15 B14 B18 B19 -37.9(5) . . . . ?
B13 B14 B18 B19 -138.8(5) . . . . ?
C4 B14 B19 B22 62.0(6) . . . . ?
B18 B14 B19 B22 -37.3(5) . . . . ?
B15 B14 B19 B22 101.0(6) . . . . ?
B13 B14 B19 B22 -0.4(7) . . . . ?
C4 B14 B19 B15 -39.0(4) . . . . ?
B18 B14 B19 B15 -138.3(5) . . . . ?
B13 B14 B19 B15 -101.4(5) . . . . ?
C4 B14 B19 B18 99.3(5) . . . . ?
B15 B14 B19 B18 138.3(5) . . . . ?
B13 B14 B19 B18 36.9(5) . . . . ?
C4 B14 B19 B20 -1.6(6) . . . . ?
B18 B14 B19 B20 -100.9(5) . . . . ?
B15 B14 B19 B20 37.4(5) . . . . ?
B13 B14 B19 B20 -64.0(6) . . . . ?
C4 B15 B19 B14 39.0(4) . . . . ?
B20 B15 B19 B14 137.9(5) . . . . ?
B16 B15 B19 B14 100.9(5) . . . . ?
C4 B15 B19 B22 -61.3(6) . . . . ?
B14 B15 B19 B22 -100.3(6) . . . . ?
B20 B15 B19 B22 37.6(5) . . . . ?
B16 B15 B19 B22 0.5(7) . . . . ?
C4 B15 B19 B18 1.9(6) . . . . ?
B14 B15 B19 B18 -37.2(5) . . . . ?
B20 B15 B19 B18 100.7(5) . . . . ?
B16 B15 B19 B18 63.7(6) . . . . ?
C4 B15 B19 B20 -98.9(5) . . . . ?
B14 B15 B19 B20 -137.9(5) . . . . ?
B16 B15 B19 B20 -37.0(5) . . . . ?
B13 B18 B19 B14 -37.0(5) . . . . ?
B17 B18 B19 B14 -100.8(5) . . . . ?
B22 B18 B19 B14 -138.1(5) . . . . ?
B13 B18 B19 B22 101.1(5) . . . . ?
B17 B18 B19 B22 37.3(5) . . . . ?
B14 B18 B19 B22 138.1(5) . . . . ?
B13 B18 B19 B15 0.2(6) . . . . ?
B17 B18 B19 B15 -63.6(6) . . . . ?
B14 B18 B19 B15 37.2(4) . . . . ?
B22 B18 B19 B15 -100.9(5) . . . . ?
B13 B18 B19 B20 63.3(6) . . . . ?
B17 B18 B19 B20 -0.5(6) . . . . ?
B14 B18 B19 B20 100.3(5) . . . . ?
B22 B18 B19 B20 -37.8(5) . . . . ?
C5 B16 B20 B21 -39.4(4) . . . . ?
C4 B16 B20 B21 -99.0(5) . . . . ?
B15 B16 B20 B21 -137.8(5) . . . . ?
C5 B16 B20 B15 98.4(5) . . . . ?
C4 B16 B20 B15 38.9(4) . . . . ?
B21 B16 B20 B15 137.8(5) . . . . ?
C5 B16 B20 B19 61.0(6) . . . . ?
C4 B16 B20 B19 1.5(6) . . . . ?
B21 B16 B20 B19 100.5(6) . . . . ?
B15 B16 B20 B19 -37.4(5) . . . . ?
C5 B16 B20 B22 -2.1(6) . . . . ?
C4 B16 B20 B22 -61.6(6) . . . . ?
B21 B16 B20 B22 37.4(5) . . . . ?
B15 B16 B20 B22 -100.5(5) . . . . ?
C4 B15 B20 B16 -39.3(4) . . . . ?
B14 B15 B20 B16 -101.0(5) . . . . ?
B19 B15 B20 B16 -138.3(5) . . . . ?
C4 B15 B20 B21 -1.4(6) . . . . ?
B14 B15 B20 B21 -63.1(6) . . . . ?
B19 B15 B20 B21 -100.4(6) . . . . ?
B16 B15 B20 B21 37.9(5) . . . . ?
C4 B15 B20 B19 99.0(5) . . . . ?
B14 B15 B20 B19 37.3(5) . . . . ?
B16 B15 B20 B19 138.3(5) . . . . ?
C4 B15 B20 B22 61.9(6) . . . . ?
B14 B15 B20 B22 0.1(6) . . . . ?
B19 B15 B20 B22 -37.1(5) . . . . ?
B16 B15 B20 B22 101.2(5) . . . . ?
B14 B19 B20 B16 0.1(7) . . . . ?
B22 B19 B20 B16 -100.6(5) . . . . ?
B15 B19 B20 B16 37.6(5) . . . . ?
B18 B19 B20 B16 -63.1(6) . . . . ?
B14 B19 B20 B21 64.0(6) . . . . ?
B22 B19 B20 B21 -36.7(5) . . . . ?
B15 B19 B20 B21 101.4(5) . . . . ?
B18 B19 B20 B21 0.8(6) . . . . ?
B14 B19 B20 B15 -37.5(5) . . . . ?
B22 B19 B20 B15 -138.2(5) . . . . ?
B18 B19 B20 B15 -100.6(5) . . . . ?
B14 B19 B20 B22 100.7(5) . . . . ?
B15 B19 B20 B22 138.2(5) . . . . ?
B18 B19 B20 B22 37.5(5) . . . . ?
B16 B20 B21 C5 39.8(4) . . . . ?
B15 B20 B21 C5 1.8(7) . . . . ?
B19 B20 B21 C5 -61.7(6) . . . . ?
B22 B20 B21 C5 -98.3(5) . . . . ?
B16 B20 B21 B22 138.1(5) . . . . ?
B15 B20 B21 B22 100.1(6) . . . . ?
B19 B20 B21 B22 36.6(4) . . . . ?
B15 B20 B21 B16 -38.0(5) . . . . ?
B19 B20 B21 B16 -101.5(5) . . . . ?
B22 B20 B21 B16 -138.1(5) . . . . ?
B16 B20 B21 B17 100.7(5) . . . . ?
B15 B20 B21 B17 62.7(6) . . . . ?
B19 B20 B21 B17 -0.8(6) . . . . ?
B22 B20 B21 B17 -37.4(4) . . . . ?
C4 B16 B21 C5 -34.8(4) . . . . ?
B20 B16 B21 C5 -133.4(5) . . . . ?
B15 B16 B21 C5 -95.7(5) . . . . ?
C5 B16 B21 B20 133.4(5) . . . . ?
C4 B16 B21 B20 98.6(5) . . . . ?
B15 B16 B21 B20 37.7(5) . . . . ?
C5 B16 B21 B22 95.7(5) . . . . ?
C4 B16 B21 B22 60.9(6) . . . . ?
B20 B16 B21 B22 -37.7(5) . . . . ?
B15 B16 B21 B22 0.0(7) . . . . ?
C5 B16 B21 B17 32.9(5) . . . . ?
C4 B16 B21 B17 -1.9(6) . . . . ?
B20 B16 B21 B17 -100.5(6) . . . . ?
B15 B16 B21 B17 -62.9(6) . . . . ?
B18 B17 B21 C5 96.4(5) . . . . ?
B22 B17 B21 C5 133.8(5) . . . . ?
B13 B17 B21 C5 32.9(5) . . . . ?
C5 B17 B21 B20 -95.9(5) . . . . ?
B18 B17 B21 B20 0.5(6) . . . . ?
B22 B17 B21 B20 37.9(4) . . . . ?
B13 B17 B21 B20 -63.0(6) . . . . ?
C5 B17 B21 B22 -133.8(5) . . . . ?
B18 B17 B21 B22 -37.5(4) . . . . ?
B13 B17 B21 B22 -100.9(5) . . . . ?
C5 B17 B21 B16 -33.0(4) . . . . ?
B18 B17 B21 B16 63.4(6) . . . . ?
B22 B17 B21 B16 100.8(5) . . . . ?
B13 B17 B21 B16 -0.1(7) . . . . ?
C5 B17 B22 B18 -99.3(5) . . . . ?
B13 B17 B22 B18 -37.2(5) . . . . ?
B21 B17 B22 B18 -138.5(5) . . . . ?
C5 B17 B22 B19 -61.8(6) . . . . ?
B18 B17 B22 B19 37.6(5) . . . . ?
B13 B17 B22 B19 0.3(7) . . . . ?
B21 B17 B22 B19 -101.0(6) . . . . ?
C5 B17 B22 B21 39.2(4) . . . . ?
B18 B17 B22 B21 138.5(5) . . . . ?
B13 B17 B22 B21 101.3(5) . . . . ?
C5 B17 B22 B20 1.7(6) . . . . ?
B18 B17 B22 B20 101.0(5) . . . . ?
B13 B17 B22 B20 63.8(6) . . . . ?
B21 B17 B22 B20 -37.5(5) . . . . ?
B13 B18 B22 B17 37.5(5) . . . . ?
B14 B18 B22 B17 101.1(5) . . . . ?
B19 B18 B22 B17 138.2(5) . . . . ?
B13 B18 B22 B19 -100.7(5) . . . . ?
B17 B18 B22 B19 -138.2(5) . . . . ?
B14 B18 B22 B19 -37.0(5) . . . . ?
B13 B18 B22 B21 0.2(7) . . . . ?
B17 B18 B22 B21 -37.3(5) . . . . ?
B14 B18 B22 B21 63.8(6) . . . . ?
B19 B18 B22 B21 100.9(5) . . . . ?
B13 B18 B22 B20 -63.0(7) . . . . ?
B17 B18 B22 B20 -100.4(5) . . . . ?
B14 B18 B22 B20 0.7(7) . . . . ?
B19 B18 B22 B20 37.7(5) . . . . ?
B14 B19 B22 B17 0.0(7) . . . . ?
B15 B19 B22 B17 63.3(7) . . . . ?
B18 B19 B22 B17 -37.3(5) . . . . ?
B20 B19 B22 B17 100.6(5) . . . . ?
B14 B19 B22 B18 37.3(5) . . . . ?
B15 B19 B22 B18 100.6(5) . . . . ?
B20 B19 B22 B18 137.9(5) . . . . ?
B14 B19 B22 B21 -63.9(7) . . . . ?
B15 B19 B22 B21 -0.5(7) . . . . ?
B18 B19 B22 B21 -101.1(6) . . . . ?
B20 B19 B22 B21 36.7(5) . . . . ?
B14 B19 B22 B20 -100.6(5) . . . . ?
B15 B19 B22 B20 -37.3(5) . . . . ?
B18 B19 B22 B20 -137.9(5) . . . . ?
C5 B21 B22 B17 -39.3(4) . . . . ?
B20 B21 B22 B17 -137.8(5) . . . . ?
B16 B21 B22 B17 -100.5(5) . . . . ?
C5 B21 B22 B18 -2.3(6) . . . . ?
B20 B21 B22 B18 -100.8(5) . . . . ?
B16 B21 B22 B18 -63.5(7) . . . . ?
B17 B21 B22 B18 37.0(5) . . . . ?
C5 B21 B22 B19 61.5(6) . . . . ?
B20 B21 B22 B19 -36.9(5) . . . . ?
B16 B21 B22 B19 0.4(7) . . . . ?
B17 B21 B22 B19 100.9(5) . . . . ?
C5 B21 B22 B20 98.5(5) . . . . ?
B16 B21 B22 B20 37.3(5) . . . . ?
B17 B21 B22 B20 137.8(5) . . . . ?
B16 B20 B22 B17 0.2(7) . . . . ?
B21 B20 B22 B17 37.9(5) . . . . ?
B15 B20 B22 B17 -63.6(6) . . . . ?
B19 B20 B22 B17 -100.9(5) . . . . ?
B16 B20 B22 B18 63.3(6) . . . . ?
B21 B20 B22 B18 100.9(5) . . . . ?
B15 B20 B22 B18 -0.5(7) . . . . ?
B19 B20 B22 B18 -37.8(5) . . . . ?
B16 B20 B22 B19 101.2(5) . . . . ?
B21 B20 B22 B19 138.8(5) . . . . ?
B15 B20 B22 B19 37.3(5) . . . . ?
B16 B20 B22 B21 -37.6(5) . . . . ?
B15 B20 B22 B21 -101.5(5) . . . . ?
B19 B20 B22 B21 -138.8(5) . . . . ?
C2 C1 C3 S1 41.0(6) . . . . ?
B4 C1 C3 S1 -177.0(4) . . . . ?
B5 C1 C3 S1 -100.7(6) . . . . ?
B3 C1 C3 S1 110.7(5) . . . . ?
B6 C1 C3 S1 -28.4(6) . . . . ?
C2 C1 C3 S2 -140.6(4) . . . . ?
B4 C1 C3 S2 1.4(7) . . . . ?
B5 C1 C3 S2 77.8(6) . . . . ?
B3 C1 C3 S2 -70.9(6) . . . . ?
B6 C1 C3 S2 150.1(4) . . . . ?
Rh1 S1 C3 C1 177.5(4) . . . . ?
Rh1 S1 C3 S2 -1.1(3) . . . . ?
Rh1 S2 C3 C1 -177.4(4) . . . . ?
Rh1 S2 C3 S1 1.1(3) . . . . ?
B14 B15 C4 C6 -113.5(5) . . . . ?
B20 B15 C4 C6 144.6(5) . . . . ?
B19 B15 C4 C6 -152.8(5) . . . . ?
B16 B15 C4 C6 105.1(5) . . . . ?
B14 B15 C4 C5 102.2(4) . . . . ?
B20 B15 C4 C5 0.4(6) . . . . ?
B19 B15 C4 C5 63.0(5) . . . . ?
B16 B15 C4 C5 -39.1(4) . . . . ?
B20 B15 C4 B14 -101.9(5) . . . . ?
B19 B15 C4 B14 -39.2(4) . . . . ?
B16 B15 C4 B14 -141.4(4) . . . . ?
B14 B15 C4 B16 141.4(4) . . . . ?
B20 B15 C4 B16 39.5(4) . . . . ?
B19 B15 C4 B16 102.1(5) . . . . ?
B14 B15 C4 B13 35.8(4) . . . . ?
B20 B15 C4 B13 -66.1(6) . . . . ?
B19 B15 C4 B13 -3.4(6) . . . . ?
B16 B15 C4 B13 -105.6(5) . . . . ?
B19 B14 C4 C6 153.7(5) . . . . ?
B18 B14 C4 C6 -143.0(5) . . . . ?
B15 B14 C4 C6 113.7(5) . . . . ?
B13 B14 C4 C6 -103.6(6) . . . . ?
B19 B14 C4 C5 -62.9(6) . . . . ?
B18 B14 C4 C5 0.5(6) . . . . ?
B15 B14 C4 C5 -102.8(5) . . . . ?
B13 B14 C4 C5 39.8(4) . . . . ?
B19 B14 C4 B15 39.9(4) . . . . ?
B18 B14 C4 B15 103.3(5) . . . . ?
B13 B14 C4 B15 142.7(4) . . . . ?
B19 B14 C4 B16 2.7(6) . . . . ?
B18 B14 C4 B16 66.1(6) . . . . ?
B15 B14 C4 B16 -37.2(4) . . . . ?
B13 B14 C4 B16 105.5(5) . . . . ?
B19 B14 C4 B13 -102.7(5) . . . . ?
B18 B14 C4 B13 -39.4(5) . . . . ?
B15 B14 C4 B13 -142.7(4) . . . . ?
C5 B16 C4 C6 106.9(5) . . . . ?
B20 B16 C4 C6 -155.7(5) . . . . ?
B21 B16 C4 C6 141.9(5) . . . . ?
B15 B16 C4 C6 -116.0(5) . . . . ?
B20 B16 C4 C5 97.4(5) . . . . ?
B21 B16 C4 C5 35.0(4) . . . . ?
B15 B16 C4 C5 137.1(5) . . . . ?
C5 B16 C4 B15 -137.1(5) . . . . ?
B20 B16 C4 B15 -39.7(4) . . . . ?
B21 B16 C4 B15 -102.1(5) . . . . ?
C5 B16 C4 B14 -100.0(5) . . . . ?
B20 B16 C4 B14 -2.7(6) . . . . ?
B21 B16 C4 B14 -65.0(6) . . . . ?
B15 B16 C4 B14 37.1(4) . . . . ?
C5 B16 C4 B13 -31.6(5) . . . . ?
B20 B16 C4 B13 65.8(6) . . . . ?
B21 B16 C4 B13 3.4(6) . . . . ?
B15 B16 C4 B13 105.5(5) . . . . ?
C5 B13 C4 C6 -107.5(5) . . . . ?
B18 B13 C4 C6 155.5(5) . . . . ?
B17 B13 C4 C6 -142.4(5) . . . . ?
B14 B13 C4 C6 116.0(5) . . . . ?
B18 B13 C4 C5 -97.0(5) . . . . ?
B17 B13 C4 C5 -34.8(4) . . . . ?
B14 B13 C4 C5 -136.5(4) . . . . ?
C5 B13 C4 B15 100.6(5) . . . . ?
B18 B13 C4 B15 3.6(6) . . . . ?
B17 B13 C4 B15 65.7(6) . . . . ?
B14 B13 C4 B15 -35.9(4) . . . . ?
C5 B13 C4 B14 136.5(4) . . . . ?
B18 B13 C4 B14 39.5(4) . . . . ?
B17 B13 C4 B14 101.7(5) . . . . ?
C5 B13 C4 B16 31.4(5) . . . . ?
B18 B13 C4 B16 -65.6(6) . . . . ?
B17 B13 C4 B16 -3.4(6) . . . . ?
B14 B13 C4 B16 -105.1(5) . . . . ?
C6 C4 C5 B21 -146.2(5) . . . . ?
B15 C4 C5 B21 0.8(6) . . . . ?
B14 C4 C5 B21 67.5(6) . . . . ?
B16 C4 C5 B21 -39.2(5) . . . . ?
B13 C4 C5 B21 107.6(5) . . . . ?
C6 C4 C5 B17 144.6(5) . . . . ?
B15 C4 C5 B17 -68.4(6) . . . . ?
B14 C4 C5 B17 -1.7(6) . . . . ?
B16 C4 C5 B17 -108.4(5) . . . . ?
B13 C4 C5 B17 38.4(5) . . . . ?
C6 C4 C5 B16 -107.0(5) . . . . ?
B15 C4 C5 B16 40.0(4) . . . . ?
B14 C4 C5 B16 106.7(5) . . . . ?
B13 C4 C5 B16 146.8(5) . . . . ?
C6 C4 C5 B13 106.1(5) . . . . ?
B15 C4 C5 B13 -106.8(5) . . . . ?
B14 C4 C5 B13 -40.2(4) . . . . ?
B16 C4 C5 B13 -146.8(5) . . . . ?
B20 B21 C5 C4 -1.6(6) . . . . ?
B22 B21 C5 C4 -64.3(6) . . . . ?
B16 B21 C5 C4 38.6(4) . . . . ?
B17 B21 C5 C4 -104.1(5) . . . . ?
B20 B21 C5 B17 102.4(5) . . . . ?
B22 B21 C5 B17 39.8(5) . . . . ?
B16 B21 C5 B17 142.7(5) . . . . ?
B20 B21 C5 B16 -40.2(5) . . . . ?
B22 B21 C5 B16 -102.9(5) . . . . ?
B17 B21 C5 B16 -142.7(5) . . . . ?
B20 B21 C5 B13 66.5(6) . . . . ?
B22 B21 C5 B13 3.9(6) . . . . ?
B16 B21 C5 B13 106.7(5) . . . . ?
B17 B21 C5 B13 -35.9(5) . . . . ?
B18 B17 C5 C4 2.2(7) . . . . ?
B22 B17 C5 C4 64.9(6) . . . . ?
B13 B17 C5 C4 -38.1(5) . . . . ?
B21 B17 C5 C4 105.2(5) . . . . ?
B18 B17 C5 B21 -103.0(6) . . . . ?
B22 B17 C5 B21 -40.3(5) . . . . ?
B13 B17 C5 B21 -143.3(5) . . . . ?
B18 B17 C5 B16 -66.0(6) . . . . ?
B22 B17 C5 B16 -3.3(6) . . . . ?
B13 B17 C5 B16 -106.3(5) . . . . ?
B21 B17 C5 B16 37.0(5) . . . . ?
B18 B17 C5 B13 40.3(5) . . . . ?
B22 B17 C5 B13 103.0(5) . . . . ?
B21 B17 C5 B13 143.3(5) . . . . ?
B20 B16 C5 C4 -98.8(5) . . . . ?
B21 B16 C5 C4 -139.2(5) . . . . ?
B15 B16 C5 C4 -36.7(4) . . . . ?
C4 B16 C5 B21 139.2(5) . . . . ?
B20 B16 C5 B21 40.4(4) . . . . ?
B15 B16 C5 B21 102.5(5) . . . . ?
C4 B16 C5 B17 102.2(5) . . . . ?
B20 B16 C5 B17 3.4(6) . . . . ?
B21 B16 C5 B17 -37.0(5) . . . . ?
B15 B16 C5 B17 65.5(6) . . . . ?
C4 B16 C5 B13 32.1(4) . . . . ?
B20 B16 C5 B13 -66.6(6) . . . . ?
B21 B16 C5 B13 -107.1(5) . . . . ?
B15 B16 C5 B13 -4.5(6) . . . . ?
B18 B13 C5 C4 99.3(5) . . . . ?
B17 B13 C5 C4 139.4(5) . . . . ?
B14 B13 C5 C4 37.2(4) . . . . ?
C4 B13 C5 B21 -103.1(5) . . . . ?
B18 B13 C5 B21 -3.8(6) . . . . ?
B17 B13 C5 B21 36.3(5) . . . . ?
B14 B13 C5 B21 -65.9(6) . . . . ?
C4 B13 C5 B17 -139.4(5) . . . . ?
B18 B13 C5 B17 -40.1(5) . . . . ?
B14 B13 C5 B17 -102.2(5) . . . . ?
C4 B13 C5 B16 -32.2(4) . . . . ?
B18 B13 C5 B16 67.1(6) . . . . ?
B17 B13 C5 B16 107.2(5) . . . . ?
B14 B13 C5 B16 5.0(6) . . . . ?
C5 C4 C6 S4 10.9(7) . . . . ?
B15 C4 C6 S4 -131.3(5) . . . . ?
B14 C4 C6 S4 152.0(4) . . . . ?
B16 C4 C6 S4 -57.8(6) . . . . ?
B13 C4 C6 S4 79.9(5) . . . . ?
C5 C4 C6 S3 -166.9(4) . . . . ?
B15 C4 C6 S3 50.9(6) . . . . ?
B14 C4 C6 S3 -25.8(7) . . . . ?
B16 C4 C6 S3 124.4(4) . . . . ?
B13 C4 C6 S3 -97.9(5) . . . . ?
Rh1 S3 C6 C4 170.2(3) . . . . ?
Rh1 S3 C6 S4 -7.4(5) . . . . ?
C11 C7 C8 C9 2.2(6) . . . . ?
C12 C7 C8 C9 -174.7(5) . . . . ?
Rh1 C7 C8 C9 63.3(4) . . . . ?
C11 C7 C8 C13 177.9(6) . . . . ?
C12 C7 C8 C13 1.0(9) . . . . ?
Rh1 C7 C8 C13 -121.0(6) . . . . ?
C11 C7 C8 Rh1 -61.1(4) . . . . ?
C12 C7 C8 Rh1 122.0(6) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C13 C8 C9 C10 -177.4(6) . . . . ?
Rh1 C8 C9 C10 61.3(3) . . . . ?
C7 C8 C9 C14 178.2(5) . . . . ?
C13 C8 C9 C14 2.5(9) . . . . ?
Rh1 C8 C9 C14 -118.7(5) . . . . ?
C7 C8 C9 Rh1 -63.1(4) . . . . ?
C13 C8 C9 Rh1 121.3(6) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C14 C9 C10 C11 -179.3(5) . . . . ?
Rh1 C9 C10 C11 60.7(4) . . . . ?
C8 C9 C10 C15 175.6(5) . . . . ?
C14 C9 C10 C15 -4.3(9) . . . . ?
Rh1 C9 C10 C15 -124.4(6) . . . . ?
C8 C9 C10 Rh1 -60.0(3) . . . . ?
C14 C9 C10 Rh1 120.1(5) . . . . ?
C8 C7 C11 C10 -1.7(6) . . . . ?
C12 C7 C11 C10 175.1(5) . . . . ?
Rh1 C7 C11 C10 -61.8(3) . . . . ?
C8 C7 C11 C16 -176.9(5) . . . . ?
C12 C7 C11 C16 -0.1(9) . . . . ?
Rh1 C7 C11 C16 123.1(5) . . . . ?
C8 C7 C11 Rh1 60.0(4) . . . . ?
C12 C7 C11 Rh1 -123.2(6) . . . . ?
C9 C10 C11 C7 0.6(6) . . . . ?
C15 C10 C11 C7 -174.4(5) . . . . ?
Rh1 C10 C11 C7 61.4(4) . . . . ?
C9 C10 C11 C16 175.8(5) . . . . ?
C15 C10 C11 C16 0.8(9) . . . . ?
Rh1 C10 C11 C16 -123.4(5) . . . . ?
C9 C10 C11 Rh1 -60.7(4) . . . . ?
C15 C10 C11 Rh1 124.2(6) . . . . ?

_refine_diff_density_max         8.609
_refine_diff_density_min         -2.607
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_cu_200917a_a
_database_code_depnum_ccdc_archive 'CCDC 2042339'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H33 B10 Ir S3'
_chemical_formula_weight         669.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1015(3)
_cell_length_b                   9.9248(3)
_cell_length_c                   17.6172(6)
_cell_angle_alpha                94.7220(10)
_cell_angle_beta                 99.0470(10)
_cell_angle_gamma                102.5030(10)
_cell_volume                     1355.74(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      72.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    11.734
_shelx_estimated_absorpt_T_min   0.192
_shelx_estimated_absorpt_T_max   0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27525
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         71.497
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5254
_reflns_number_gt                5185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+0.9109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5254
_refine_ls_number_parameters     317
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0377
_refine_ls_wR_factor_gt          0.0375
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.36204(2) 0.41980(2) 0.72214(2) 0.01558(4) Uani 1 1 d . . . . .
S1 S 0.53525(6) 0.36158(5) 0.81899(3) 0.01819(10) Uani 1 1 d . . . . .
S2 S 0.78475(7) 0.49157(5) 0.96269(3) 0.02613(11) Uani 1 1 d . . . . .
S3 S 0.55977(7) 0.47220(5) 0.63685(3) 0.02135(10) Uani 1 1 d . . . . .
C1 C 0.6241(3) 0.6391(2) 0.86176(11) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.6892(3) 0.6956(2) 0.78500(12) 0.0209(4) Uani 1 1 d D . . . .
H2 H 0.743(3) 0.637(2) 0.7574(13) 0.017(6) Uiso 1 1 d D . . . .
B3 B 0.4641(3) 0.6230(2) 0.77506(13) 0.0190(4) Uani 1 1 d . . . . .
B4 B 0.4381(4) 0.6834(3) 0.87195(14) 0.0251(5) Uani 1 1 d . . . . .
H4 H 0.334616 0.619528 0.898017 0.030 Uiso 1 1 calc R U . . .
B5 B 0.6390(4) 0.7743(3) 0.93134(15) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.665438 0.769998 0.995328 0.035 Uiso 1 1 calc R U . . .
B6 B 0.8028(4) 0.7765(3) 0.87426(15) 0.0276(5) Uani 1 1 d . . . . .
H6 H 0.937015 0.772427 0.899775 0.033 Uiso 1 1 calc R U . . .
B7 B 0.5549(3) 0.7805(2) 0.73699(15) 0.0249(5) Uani 1 1 d . . . . .
H7 H 0.530145 0.782302 0.672767 0.030 Uiso 1 1 calc R U . . .
B8 B 0.3927(4) 0.7802(3) 0.79421(15) 0.0271(5) Uani 1 1 d . . . . .
H8 H 0.258301 0.783963 0.768820 0.033 Uiso 1 1 calc R U . . .
B9 B 0.4950(4) 0.8691(3) 0.88801(16) 0.0325(6) Uani 1 1 d . . . . .
H9 H 0.426844 0.929622 0.923791 0.039 Uiso 1 1 calc R U . . .
B10 B 0.7212(4) 0.9259(3) 0.88876(16) 0.0336(6) Uani 1 1 d . . . . .
H10 H 0.802012 1.023219 0.924462 0.040 Uiso 1 1 calc R U . . .
B11 B 0.7568(4) 0.8704(3) 0.79508(16) 0.0297(6) Uani 1 1 d . . . . .
H11 H 0.862470 0.929933 0.768446 0.036 Uiso 1 1 calc R U . . .
B12 B 0.5682(4) 0.9290(3) 0.80409(16) 0.0319(6) Uani 1 1 d . . . . .
H12 H 0.548809 1.029657 0.784217 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6464(3) 0.4993(2) 0.87924(11) 0.0190(4) Uani 1 1 d . . . . .
C4 C 0.7720(3) 0.3080(2) 0.95912(14) 0.0295(5) Uani 1 1 d . . . . .
H4A H 0.652894 0.258575 0.958059 0.044 Uiso 1 1 calc R U . . .
H4B H 0.845680 0.289801 1.004985 0.044 Uiso 1 1 calc R U . . .
H4C H 0.810611 0.275525 0.912381 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6132(3) 0.3171(2) 0.60178(12) 0.0210(4) Uani 1 1 d . . . . .
C6 C 0.6244(3) 0.2979(2) 0.52351(13) 0.0268(5) Uani 1 1 d . . . . .
H6A H 0.594493 0.362843 0.490260 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6792(3) 0.1843(3) 0.49399(14) 0.0328(5) Uani 1 1 d . . . . .
H7A H 0.687851 0.172735 0.440806 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7209(3) 0.0884(3) 0.54122(14) 0.0328(5) Uani 1 1 d . . . . .
H8A H 0.757977 0.010830 0.520656 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7088(3) 0.1053(2) 0.61890(14) 0.0308(5) Uani 1 1 d . . . . .
H9A H 0.737064 0.039029 0.651578 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6555(3) 0.2186(2) 0.64881(13) 0.0276(5) Uani 1 1 d . . . . .
H10A H 0.647520 0.229557 0.702095 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1300(3) 0.2717(2) 0.74516(13) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.0910(3) 0.4039(2) 0.73363(13) 0.0240(4) Uani 1 1 d . . . . .
C13 C 0.1089(3) 0.4296(2) 0.65588(13) 0.0242(4) Uani 1 1 d . . . . .
C14 C 0.1536(3) 0.3107(2) 0.61986(12) 0.0241(4) Uani 1 1 d . . . . .
C15 C 0.1674(3) 0.2136(2) 0.67411(13) 0.0245(4) Uani 1 1 d . . . . .
C16 C 0.1189(4) 0.2031(3) 0.81736(15) 0.0370(6) Uani 1 1 d . . . . .
H16A H 0.151144 0.274134 0.862485 0.056 Uiso 1 1 calc R U . . .
H16B H 0.197312 0.140358 0.821716 0.056 Uiso 1 1 calc R U . . .
H16C H 0.000945 0.149755 0.815144 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0176(3) 0.4873(3) 0.78835(16) 0.0355(5) Uani 1 1 d . . . . .
H17A H 0.053894 0.586171 0.782557 0.053 Uiso 1 1 calc R U . . .
H17B H 0.058895 0.472311 0.841609 0.053 Uiso 1 1 calc R U . . .
H17C H -0.108155 0.458238 0.776787 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0630(3) 0.5478(3) 0.61668(15) 0.0322(5) Uani 1 1 d . . . . .
H18A H 0.125419 0.563002 0.573638 0.048 Uiso 1 1 calc R U . . .
H18B H 0.094305 0.632170 0.653895 0.048 Uiso 1 1 calc R U . . .
H18C H -0.060992 0.525789 0.596813 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1750(3) 0.2898(3) 0.53691(13) 0.0332(5) Uani 1 1 d . . . . .
H19A H 0.062733 0.248850 0.504231 0.050 Uiso 1 1 calc R U . . .
H19B H 0.252152 0.227321 0.531792 0.050 Uiso 1 1 calc R U . . .
H19C H 0.224010 0.379652 0.520569 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1994(3) 0.0715(2) 0.65770(16) 0.0359(6) Uani 1 1 d . . . . .
H20A H 0.092004 0.007023 0.631824 0.054 Uiso 1 1 calc R U . . .
H20B H 0.241509 0.038998 0.706471 0.054 Uiso 1 1 calc R U . . .
H20C H 0.285477 0.075855 0.624081 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B3 2.085(2) . ?
Ir1 C12 2.210(2) . ?
Ir1 C13 2.221(2) . ?
Ir1 S1 2.2305(5) . ?
Ir1 C11 2.236(2) . ?
Ir1 C14 2.281(2) . ?
Ir1 C15 2.300(2) . ?
Ir1 S3 2.3704(5) . ?
S1 C3 1.653(2) . ?
S2 C3 1.721(2) . ?
S2 C4 1.798(2) . ?
S3 C5 1.776(2) . ?
C1 C3 1.488(3) . ?
C1 C2 1.626(3) . ?
C1 B4 1.690(3) . ?
C1 B5 1.712(3) . ?
C1 B6 1.732(3) . ?
C1 B3 1.813(3) . ?
C2 B7 1.684(3) . ?
C2 B11 1.688(3) . ?
C2 B6 1.727(3) . ?
C2 B3 1.785(3) . ?
C2 H2 0.95(2) . ?
B3 B8 1.802(3) . ?
B3 B7 1.806(3) . ?
B3 B4 1.821(3) . ?
B4 B8 1.773(3) . ?
B4 B9 1.787(4) . ?
B4 B5 1.797(4) . ?
B4 H4 1.1200 . ?
B5 B9 1.772(4) . ?
B5 B10 1.783(4) . ?
B5 B6 1.784(4) . ?
B5 H5 1.1200 . ?
B6 B10 1.765(4) . ?
B6 B11 1.776(4) . ?
B6 H6 1.1200 . ?
B7 B8 1.777(4) . ?
B7 B12 1.785(4) . ?
B7 B11 1.792(4) . ?
B7 H7 1.1200 . ?
B8 B12 1.790(4) . ?
B8 B9 1.791(4) . ?
B8 H8 1.1200 . ?
B9 B12 1.777(4) . ?
B9 B10 1.794(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.783(4) . ?
B10 B12 1.790(4) . ?
B10 H10 1.1200 . ?
B11 B12 1.773(4) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.396(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.390(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.376(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.437(3) . ?
C11 C15 1.438(3) . ?
C11 C16 1.497(3) . ?
C12 C13 1.438(3) . ?
C12 C17 1.494(3) . ?
C13 C14 1.435(3) . ?
C13 C18 1.494(3) . ?
C14 C15 1.421(3) . ?
C14 C19 1.501(3) . ?
C15 C20 1.501(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B3 Ir1 C12 98.55(8) . . ?
B3 Ir1 C13 103.38(8) . . ?
C12 Ir1 C13 37.87(8) . . ?
B3 Ir1 S1 84.93(6) . . ?
C12 Ir1 S1 117.75(6) . . ?
C13 Ir1 S1 154.59(6) . . ?
B3 Ir1 C11 126.74(9) . . ?
C12 Ir1 C11 37.71(8) . . ?
C13 Ir1 C11 62.84(8) . . ?
S1 Ir1 C11 92.80(6) . . ?
B3 Ir1 C14 136.77(8) . . ?
C12 Ir1 C14 61.96(8) . . ?
C13 Ir1 C14 37.15(8) . . ?
S1 Ir1 C14 138.07(6) . . ?
C11 Ir1 C14 61.28(8) . . ?
B3 Ir1 C15 160.75(9) . . ?
C12 Ir1 C15 62.20(8) . . ?
C13 Ir1 C15 62.02(8) . . ?
S1 Ir1 C15 103.45(6) . . ?
C11 Ir1 C15 36.92(8) . . ?
C14 Ir1 C15 36.15(8) . . ?
B3 Ir1 S3 85.94(7) . . ?
C12 Ir1 S3 143.31(6) . . ?
C13 Ir1 S3 105.56(6) . . ?
S1 Ir1 S3 98.888(18) . . ?
C11 Ir1 S3 146.29(6) . . ?
C14 Ir1 S3 89.97(6) . . ?
C15 Ir1 S3 109.38(6) . . ?
C3 S1 Ir1 111.72(7) . . ?
C3 S2 C4 101.70(11) . . ?
C5 S3 Ir1 109.42(7) . . ?
C3 C1 C2 117.54(17) . . ?
C3 C1 B4 119.02(18) . . ?
C2 C1 B4 110.31(16) . . ?
C3 C1 B5 123.70(17) . . ?
C2 C1 B5 110.91(16) . . ?
B4 C1 B5 63.78(15) . . ?
C3 C1 B6 119.46(18) . . ?
C2 C1 B6 61.79(13) . . ?
B4 C1 B6 115.32(17) . . ?
B5 C1 B6 62.42(15) . . ?
C3 C1 B3 110.18(16) . . ?
C2 C1 B3 62.27(12) . . ?
B4 C1 B3 62.55(13) . . ?
B5 C1 B3 116.79(16) . . ?
B6 C1 B3 117.11(15) . . ?
C1 C2 B7 112.53(17) . . ?
C1 C2 B11 112.36(17) . . ?
B7 C2 B11 64.21(15) . . ?
C1 C2 B6 62.14(13) . . ?
B7 C2 B6 116.45(17) . . ?
B11 C2 B6 62.67(14) . . ?
C1 C2 B3 64.01(13) . . ?
B7 C2 B3 62.69(14) . . ?
B11 C2 B3 117.84(17) . . ?
B6 C2 B3 118.91(17) . . ?
C1 C2 H2 115.6(14) . . ?
B7 C2 H2 120.3(14) . . ?
B11 C2 H2 121.8(15) . . ?
B6 C2 H2 116.0(15) . . ?
B3 C2 H2 111.6(15) . . ?
C2 B3 B8 99.34(16) . . ?
C2 B3 B7 55.92(12) . . ?
B8 B3 B7 59.01(14) . . ?
C2 B3 C1 53.72(11) . . ?
B8 B3 C1 99.41(15) . . ?
B7 B3 C1 99.03(15) . . ?
C2 B3 B4 97.98(16) . . ?
B8 B3 B4 58.60(13) . . ?
B7 B3 B4 103.95(16) . . ?
C1 B3 B4 55.42(12) . . ?
C2 B3 Ir1 119.36(14) . . ?
B8 B3 Ir1 138.65(16) . . ?
B7 B3 Ir1 131.68(15) . . ?
C1 B3 Ir1 114.53(13) . . ?
B4 B3 Ir1 123.41(14) . . ?
C1 B4 B8 105.49(17) . . ?
C1 B4 B9 104.19(19) . . ?
B8 B4 B9 60.42(15) . . ?
C1 B4 B5 58.70(14) . . ?
B8 B4 B5 108.33(18) . . ?
B9 B4 B5 59.28(15) . . ?
C1 B4 B3 62.03(13) . . ?
B8 B4 B3 60.16(13) . . ?
B9 B4 B3 110.27(18) . . ?
B5 B4 B3 112.13(18) . . ?
C1 B4 H4 124.2 . . ?
B8 B4 H4 122.5 . . ?
B9 B4 H4 122.6 . . ?
B5 B4 H4 120.7 . . ?
B3 B4 H4 118.3 . . ?
C1 B5 B9 103.90(18) . . ?
C1 B5 B10 104.49(18) . . ?
B9 B5 B10 60.62(16) . . ?
C1 B5 B6 59.35(14) . . ?
B9 B5 B6 107.86(19) . . ?
B10 B5 B6 59.30(16) . . ?
C1 B5 B4 57.52(13) . . ?
B9 B5 B4 60.08(15) . . ?
B10 B5 B4 108.27(19) . . ?
B6 B5 B4 107.66(17) . . ?
C1 B5 H5 125.3 . . ?
B9 B5 H5 122.4 . . ?
B10 B5 H5 122.2 . . ?
B6 B5 H5 121.5 . . ?
B4 B5 H5 121.8 . . ?
C2 B6 C1 56.07(12) . . ?
C2 B6 B10 103.70(18) . . ?
C1 B6 B10 104.41(19) . . ?
C2 B6 B11 57.61(13) . . ?
C1 B6 B11 103.40(17) . . ?
B10 B6 B11 60.46(15) . . ?
C2 B6 B5 103.07(18) . . ?
C1 B6 B5 58.23(14) . . ?
B10 B6 B5 60.31(16) . . ?
B11 B6 B5 107.91(19) . . ?
C2 B6 H6 126.0 . . ?
C1 B6 H6 125.3 . . ?
B10 B6 H6 122.8 . . ?
B11 B6 H6 122.4 . . ?
B5 B6 H6 122.4 . . ?
C2 B7 B8 104.35(17) . . ?
C2 B7 B12 103.26(17) . . ?
B8 B7 B12 60.33(15) . . ?
C2 B7 B11 58.02(13) . . ?
B8 B7 B11 108.06(19) . . ?
B12 B7 B11 59.43(16) . . ?
C2 B7 B3 61.40(13) . . ?
B8 B7 B3 60.37(14) . . ?
B12 B7 B3 110.38(18) . . ?
B11 B7 B3 111.54(17) . . ?
C2 B7 H7 125.3 . . ?
B8 B7 H7 122.7 . . ?
B12 B7 H7 122.6 . . ?
B11 B7 H7 120.9 . . ?
B3 B7 H7 118.4 . . ?
B4 B8 B7 107.20(17) . . ?
B4 B8 B12 107.38(19) . . ?
B7 B8 B12 60.04(15) . . ?
B4 B8 B9 60.17(14) . . ?
B7 B8 B9 107.60(19) . . ?
B12 B8 B9 59.51(16) . . ?
B4 B8 B3 61.24(13) . . ?
B7 B8 B3 60.62(13) . . ?
B12 B8 B3 110.34(18) . . ?
B9 B8 B3 110.96(18) . . ?
B4 B8 H8 122.2 . . ?
B7 B8 H8 122.4 . . ?
B12 B8 H8 121.6 . . ?
B9 B8 H8 121.2 . . ?
B3 B8 H8 119.2 . . ?
B5 B9 B12 108.1(2) . . ?
B5 B9 B4 60.65(15) . . ?
B12 B9 B4 107.33(18) . . ?
B5 B9 B8 108.62(17) . . ?
B12 B9 B8 60.21(15) . . ?
B4 B9 B8 59.41(14) . . ?
B5 B9 B10 59.99(16) . . ?
B12 B9 B10 60.16(16) . . ?
B4 B9 B10 108.22(19) . . ?
B8 B9 B10 108.72(19) . . ?
B5 B9 H9 121.3 . . ?
B12 B9 H9 121.9 . . ?
B4 B9 H9 122.0 . . ?
B8 B9 H9 121.4 . . ?
B10 B9 H9 121.4 . . ?
B6 B10 B11 60.09(15) . . ?
B6 B10 B5 60.38(15) . . ?
B11 B10 B5 107.68(18) . . ?
B6 B10 B12 107.73(18) . . ?
B11 B10 B12 59.49(16) . . ?
B5 B10 B12 107.0(2) . . ?
B6 B10 B9 107.75(19) . . ?
B11 B10 B9 106.94(19) . . ?
B5 B10 B9 59.39(16) . . ?
B12 B10 B9 59.44(17) . . ?
B6 B10 H10 121.4 . . ?
B11 B10 H10 122.1 . . ?
B5 B10 H10 122.0 . . ?
B12 B10 H10 122.3 . . ?
B9 B10 H10 122.4 . . ?
C2 B11 B12 103.57(18) . . ?
C2 B11 B6 59.71(13) . . ?
B12 B11 B6 108.0(2) . . ?
C2 B11 B10 104.52(18) . . ?
B12 B11 B10 60.46(16) . . ?
B6 B11 B10 59.46(15) . . ?
C2 B11 B7 57.77(13) . . ?
B12 B11 B7 60.08(15) . . ?
B6 B11 B7 108.68(17) . . ?
B10 B11 B7 108.7(2) . . ?
C2 B11 H11 125.3 . . ?
B12 B11 H11 122.6 . . ?
B6 B11 H11 121.0 . . ?
B10 B11 H11 122.2 . . ?
B7 B11 H11 121.2 . . ?
B11 B12 B9 108.13(19) . . ?
B11 B12 B7 60.50(15) . . ?
B9 B12 B7 107.89(18) . . ?
B11 B12 B8 108.35(17) . . ?
B9 B12 B8 60.29(16) . . ?
B7 B12 B8 59.62(15) . . ?
B11 B12 B10 60.04(16) . . ?
B9 B12 B10 60.40(17) . . ?
B7 B12 B10 108.68(18) . . ?
B8 B12 B10 108.97(19) . . ?
B11 B12 H12 121.5 . . ?
B9 B12 H12 121.7 . . ?
B7 B12 H12 121.7 . . ?
B8 B12 H12 121.4 . . ?
B10 B12 H12 121.1 . . ?
C1 C3 S1 118.59(15) . . ?
C1 C3 S2 117.31(15) . . ?
S1 C3 S2 124.08(12) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.38(19) . . ?
C10 C5 S3 123.80(16) . . ?
C6 C5 S3 117.67(16) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C5 120.9(2) . . ?
C9 C10 H10A 119.5 . . ?
C5 C10 H10A 119.5 . . ?
C12 C11 C15 108.33(19) . . ?
C12 C11 C16 125.0(2) . . ?
C15 C11 C16 126.5(2) . . ?
C12 C11 Ir1 70.14(12) . . ?
C15 C11 Ir1 73.94(12) . . ?
C16 C11 Ir1 125.39(16) . . ?
C11 C12 C13 107.84(19) . . ?
C11 C12 C17 125.4(2) . . ?
C13 C12 C17 126.1(2) . . ?
C11 C12 Ir1 72.14(12) . . ?
C13 C12 Ir1 71.47(12) . . ?
C17 C12 Ir1 129.37(16) . . ?
C14 C13 C12 107.20(19) . . ?
C14 C13 C18 126.4(2) . . ?
C12 C13 C18 125.8(2) . . ?
C14 C13 Ir1 73.70(12) . . ?
C12 C13 Ir1 70.66(12) . . ?
C18 C13 Ir1 127.92(16) . . ?
C15 C14 C13 109.32(19) . . ?
C15 C14 C19 125.4(2) . . ?
C13 C14 C19 125.2(2) . . ?
C15 C14 Ir1 72.66(12) . . ?
C13 C14 Ir1 69.15(12) . . ?
C19 C14 Ir1 126.35(16) . . ?
C14 C15 C11 107.29(19) . . ?
C14 C15 C20 126.0(2) . . ?
C11 C15 C20 126.5(2) . . ?
C14 C15 Ir1 71.19(12) . . ?
C11 C15 Ir1 69.14(12) . . ?
C20 C15 Ir1 128.95(16) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B7 140.49(19) . . . . ?
B4 C1 C2 B7 -0.4(2) . . . . ?
B5 C1 C2 B7 -69.2(2) . . . . ?
B6 C1 C2 B7 -109.04(19) . . . . ?
B3 C1 C2 B7 40.98(16) . . . . ?
C3 C1 C2 B11 -149.31(19) . . . . ?
B4 C1 C2 B11 69.8(2) . . . . ?
B5 C1 C2 B11 1.0(2) . . . . ?
B6 C1 C2 B11 -38.84(18) . . . . ?
B3 C1 C2 B11 111.18(19) . . . . ?
C3 C1 C2 B6 -110.5(2) . . . . ?
B4 C1 C2 B6 108.60(18) . . . . ?
B5 C1 C2 B6 39.88(18) . . . . ?
B3 C1 C2 B6 150.02(17) . . . . ?
C3 C1 C2 B3 99.51(19) . . . . ?
B4 C1 C2 B3 -41.41(16) . . . . ?
B5 C1 C2 B3 -110.13(18) . . . . ?
B6 C1 C2 B3 -150.02(17) . . . . ?
C1 C2 B3 B8 94.86(16) . . . . ?
B7 C2 B3 B8 -42.16(15) . . . . ?
B11 C2 B3 B8 -7.9(2) . . . . ?
B6 C2 B3 B8 64.5(2) . . . . ?
C1 C2 B3 B7 137.02(17) . . . . ?
B11 C2 B3 B7 34.25(18) . . . . ?
B6 C2 B3 B7 106.7(2) . . . . ?
B7 C2 B3 C1 -137.02(17) . . . . ?
B11 C2 B3 C1 -102.77(19) . . . . ?
B6 C2 B3 C1 -30.31(16) . . . . ?
C1 C2 B3 B4 35.54(13) . . . . ?
B7 C2 B3 B4 -101.48(16) . . . . ?
B11 C2 B3 B4 -67.2(2) . . . . ?
B6 C2 B3 B4 5.2(2) . . . . ?
C1 C2 B3 Ir1 -100.25(16) . . . . ?
B7 C2 B3 Ir1 122.73(17) . . . . ?
B11 C2 B3 Ir1 156.97(15) . . . . ?
B6 C2 B3 Ir1 -130.57(16) . . . . ?
C3 C1 B3 C2 -111.31(18) . . . . ?
B4 C1 B3 C2 135.65(17) . . . . ?
B5 C1 B3 C2 100.73(19) . . . . ?
B6 C1 B3 C2 29.65(17) . . . . ?
C3 C1 B3 B8 153.96(17) . . . . ?
C2 C1 B3 B8 -94.73(16) . . . . ?
B4 C1 B3 B8 40.92(15) . . . . ?
B5 C1 B3 B8 6.0(2) . . . . ?
B6 C1 B3 B8 -65.1(2) . . . . ?
C3 C1 B3 B7 -146.18(17) . . . . ?
C2 C1 B3 B7 -34.87(14) . . . . ?
B4 C1 B3 B7 100.78(17) . . . . ?
B5 C1 B3 B7 65.9(2) . . . . ?
B6 C1 B3 B7 -5.2(2) . . . . ?
C3 C1 B3 B4 113.04(19) . . . . ?
C2 C1 B3 B4 -135.65(17) . . . . ?
B5 C1 B3 B4 -34.92(18) . . . . ?
B6 C1 B3 B4 -106.0(2) . . . . ?
C3 C1 B3 Ir1 -1.8(2) . . . . ?
C2 C1 B3 Ir1 109.49(15) . . . . ?
B4 C1 B3 Ir1 -114.87(16) . . . . ?
B5 C1 B3 Ir1 -149.78(16) . . . . ?
B6 C1 B3 Ir1 139.14(16) . . . . ?
C3 C1 B4 B8 -141.95(18) . . . . ?
C2 C1 B4 B8 -1.7(2) . . . . ?
B5 C1 B4 B8 102.32(19) . . . . ?
B6 C1 B4 B8 65.8(2) . . . . ?
B3 C1 B4 B8 -42.96(15) . . . . ?
C3 C1 B4 B9 155.33(18) . . . . ?
C2 C1 B4 B9 -64.4(2) . . . . ?
B5 C1 B4 B9 39.60(17) . . . . ?
B6 C1 B4 B9 3.1(2) . . . . ?
B3 C1 B4 B9 -105.68(18) . . . . ?
C3 C1 B4 B5 115.7(2) . . . . ?
C2 C1 B4 B5 -103.99(18) . . . . ?
B6 C1 B4 B5 -36.48(18) . . . . ?
B3 C1 B4 B5 -145.28(17) . . . . ?
C3 C1 B4 B3 -98.99(19) . . . . ?
C2 C1 B4 B3 41.29(15) . . . . ?
B5 C1 B4 B3 145.28(17) . . . . ?
B6 C1 B4 B3 108.80(18) . . . . ?
C2 B3 B4 C1 -34.69(13) . . . . ?
B8 B3 B4 C1 -130.79(18) . . . . ?
B7 B3 B4 C1 -91.44(16) . . . . ?
Ir1 B3 B4 C1 98.59(17) . . . . ?
C2 B3 B4 B8 96.11(17) . . . . ?
B7 B3 B4 B8 39.35(16) . . . . ?
C1 B3 B4 B8 130.79(18) . . . . ?
Ir1 B3 B4 B8 -130.61(19) . . . . ?
C2 B3 B4 B9 61.0(2) . . . . ?
B8 B3 B4 B9 -35.06(18) . . . . ?
B7 B3 B4 B9 4.3(2) . . . . ?
C1 B3 B4 B9 95.7(2) . . . . ?
Ir1 B3 B4 B9 -165.68(16) . . . . ?
C2 B3 B4 B5 -3.0(2) . . . . ?
B8 B3 B4 B5 -99.1(2) . . . . ?
B7 B3 B4 B5 -59.7(2) . . . . ?
C1 B3 B4 B5 31.69(15) . . . . ?
Ir1 B3 B4 B5 130.29(17) . . . . ?
C3 C1 B5 B9 -148.7(2) . . . . ?
C2 C1 B5 B9 63.1(2) . . . . ?
B4 C1 B5 B9 -39.93(18) . . . . ?
B6 C1 B5 B9 102.7(2) . . . . ?
B3 C1 B5 B9 -5.4(2) . . . . ?
C3 C1 B5 B10 148.6(2) . . . . ?
C2 C1 B5 B10 0.4(2) . . . . ?
B4 C1 B5 B10 -102.7(2) . . . . ?
B6 C1 B5 B10 40.00(18) . . . . ?
B3 C1 B5 B10 -68.2(2) . . . . ?
C3 C1 B5 B6 108.6(2) . . . . ?
C2 C1 B5 B6 -39.61(17) . . . . ?
B4 C1 B5 B6 -142.67(18) . . . . ?
B3 C1 B5 B6 -108.19(19) . . . . ?
C3 C1 B5 B4 -108.7(2) . . . . ?
C2 C1 B5 B4 103.07(18) . . . . ?
B6 C1 B5 B4 142.67(18) . . . . ?
B3 C1 B5 B4 34.48(17) . . . . ?
B8 B4 B5 C1 -97.35(18) . . . . ?
B9 B4 B5 C1 -134.04(19) . . . . ?
B3 B4 B5 C1 -32.89(16) . . . . ?
C1 B4 B5 B9 134.04(19) . . . . ?
B8 B4 B5 B9 36.69(17) . . . . ?
B3 B4 B5 B9 101.1(2) . . . . ?
C1 B4 B5 B10 95.9(2) . . . . ?
B8 B4 B5 B10 -1.5(2) . . . . ?
B9 B4 B5 B10 -38.18(18) . . . . ?
B3 B4 B5 B10 63.0(2) . . . . ?
C1 B4 B5 B6 33.19(16) . . . . ?
B8 B4 B5 B6 -64.2(2) . . . . ?
B9 B4 B5 B6 -100.8(2) . . . . ?
B3 B4 B5 B6 0.3(2) . . . . ?
B7 C2 B6 C1 102.77(19) . . . . ?
B11 C2 B6 C1 139.25(19) . . . . ?
B3 C2 B6 C1 30.88(16) . . . . ?
C1 C2 B6 B10 -98.3(2) . . . . ?
B7 C2 B6 B10 4.4(2) . . . . ?
B11 C2 B6 B10 40.92(18) . . . . ?
B3 C2 B6 B10 -67.4(2) . . . . ?
C1 C2 B6 B11 -139.25(19) . . . . ?
B7 C2 B6 B11 -36.47(19) . . . . ?
B3 C2 B6 B11 -108.4(2) . . . . ?
C1 C2 B6 B5 -36.15(15) . . . . ?
B7 C2 B6 B5 66.6(2) . . . . ?
B11 C2 B6 B5 103.10(19) . . . . ?
B3 C2 B6 B5 -5.3(2) . . . . ?
C3 C1 B6 C2 107.4(2) . . . . ?
B4 C1 B6 C2 -100.49(19) . . . . ?
B5 C1 B6 C2 -137.48(18) . . . . ?
B3 C1 B6 C2 -29.80(17) . . . . ?
C3 C1 B6 B10 -155.56(18) . . . . ?
C2 C1 B6 B10 97.00(18) . . . . ?
B4 C1 B6 B10 -3.5(2) . . . . ?
B5 C1 B6 B10 -40.49(17) . . . . ?
B3 C1 B6 B10 67.2(2) . . . . ?
C3 C1 B6 B11 141.96(19) . . . . ?
C2 C1 B6 B11 34.52(16) . . . . ?
B4 C1 B6 B11 -66.0(2) . . . . ?
B5 C1 B6 B11 -103.0(2) . . . . ?
B3 C1 B6 B11 4.7(2) . . . . ?
C3 C1 B6 B5 -115.1(2) . . . . ?
C2 C1 B6 B5 137.48(18) . . . . ?
B4 C1 B6 B5 37.00(18) . . . . ?
B3 C1 B6 B5 107.68(19) . . . . ?
C1 B5 B6 C2 35.15(14) . . . . ?
B9 B5 B6 C2 -60.7(2) . . . . ?
B10 B5 B6 C2 -98.48(18) . . . . ?
B4 B5 B6 C2 2.7(2) . . . . ?
B9 B5 B6 C1 -95.89(19) . . . . ?
B10 B5 B6 C1 -133.63(19) . . . . ?
B4 B5 B6 C1 -32.46(15) . . . . ?
C1 B5 B6 B10 133.63(19) . . . . ?
B9 B5 B6 B10 37.74(18) . . . . ?
B4 B5 B6 B10 101.2(2) . . . . ?
C1 B5 B6 B11 94.96(18) . . . . ?
B9 B5 B6 B11 -0.9(2) . . . . ?
B10 B5 B6 B11 -38.67(17) . . . . ?
B4 B5 B6 B11 62.5(2) . . . . ?
C1 C2 B7 B8 2.3(2) . . . . ?
B11 C2 B7 B8 -102.57(19) . . . . ?
B6 C2 B7 B8 -66.7(2) . . . . ?
B3 C2 B7 B8 43.88(16) . . . . ?
C1 C2 B7 B12 64.6(2) . . . . ?
B11 C2 B7 B12 -40.25(18) . . . . ?
B6 C2 B7 B12 -4.3(2) . . . . ?
B3 C2 B7 B12 106.20(19) . . . . ?
C1 C2 B7 B11 104.89(19) . . . . ?
B6 C2 B7 B11 35.91(19) . . . . ?
B3 C2 B7 B11 146.45(18) . . . . ?
C1 C2 B7 B3 -41.56(16) . . . . ?
B11 C2 B7 B3 -146.45(18) . . . . ?
B6 C2 B7 B3 -110.54(19) . . . . ?
B8 B3 B7 C2 129.41(18) . . . . ?
C1 B3 B7 C2 33.81(14) . . . . ?
B4 B3 B7 C2 90.27(17) . . . . ?
Ir1 B3 B7 C2 -101.0(2) . . . . ?
C2 B3 B7 B8 -129.41(18) . . . . ?
C1 B3 B7 B8 -95.60(16) . . . . ?
B4 B3 B7 B8 -39.15(16) . . . . ?
Ir1 B3 B7 B8 129.6(2) . . . . ?
C2 B3 B7 B12 -94.37(19) . . . . ?
B8 B3 B7 B12 35.05(18) . . . . ?
C1 B3 B7 B12 -60.6(2) . . . . ?
B4 B3 B7 B12 -4.1(2) . . . . ?
Ir1 B3 B7 B12 164.67(17) . . . . ?
C2 B3 B7 B11 -30.26(17) . . . . ?
B8 B3 B7 B11 99.2(2) . . . . ?
C1 B3 B7 B11 3.6(2) . . . . ?
B4 B3 B7 B11 60.0(2) . . . . ?
Ir1 B3 B7 B11 -131.23(19) . . . . ?
C1 B4 B8 B7 3.0(2) . . . . ?
B9 B4 B8 B7 100.8(2) . . . . ?
B5 B4 B8 B7 64.6(2) . . . . ?
B3 B4 B8 B7 -40.91(16) . . . . ?
C1 B4 B8 B12 -60.2(2) . . . . ?
B9 B4 B8 B12 37.60(18) . . . . ?
B5 B4 B8 B12 1.4(2) . . . . ?
B3 B4 B8 B12 -104.11(19) . . . . ?
C1 B4 B8 B9 -97.8(2) . . . . ?
B5 B4 B8 B9 -36.20(18) . . . . ?
B3 B4 B8 B9 -141.7(2) . . . . ?
C1 B4 B8 B3 43.94(15) . . . . ?
B9 B4 B8 B3 141.7(2) . . . . ?
B5 B4 B8 B3 105.51(19) . . . . ?
C2 B7 B8 B4 -3.2(2) . . . . ?
B12 B7 B8 B4 -100.5(2) . . . . ?
B11 B7 B8 B4 -63.8(2) . . . . ?
B3 B7 B8 B4 41.21(16) . . . . ?
C2 B7 B8 B12 97.28(18) . . . . ?
B11 B7 B8 B12 36.73(16) . . . . ?
B3 B7 B8 B12 141.72(18) . . . . ?
C2 B7 B8 B9 60.2(2) . . . . ?
B12 B7 B8 B9 -37.13(16) . . . . ?
B11 B7 B8 B9 -0.4(2) . . . . ?
B3 B7 B8 B9 104.59(18) . . . . ?
C2 B7 B8 B3 -44.44(15) . . . . ?
B12 B7 B8 B3 -141.72(18) . . . . ?
B11 B7 B8 B3 -104.99(18) . . . . ?
C2 B3 B8 B4 -93.70(17) . . . . ?
B7 B3 B8 B4 -134.12(19) . . . . ?
C1 B3 B8 B4 -39.19(15) . . . . ?
Ir1 B3 B8 B4 106.4(2) . . . . ?
C2 B3 B8 B7 40.43(14) . . . . ?
C1 B3 B8 B7 94.93(16) . . . . ?
B4 B3 B8 B7 134.12(19) . . . . ?
Ir1 B3 B8 B7 -119.5(2) . . . . ?
C2 B3 B8 B12 5.5(2) . . . . ?
B7 B3 B8 B12 -34.92(17) . . . . ?
C1 B3 B8 B12 60.0(2) . . . . ?
B4 B3 B8 B12 99.2(2) . . . . ?
Ir1 B3 B8 B12 -154.37(19) . . . . ?
C2 B3 B8 B9 -58.5(2) . . . . ?
B7 B3 B8 B9 -99.0(2) . . . . ?
C1 B3 B8 B9 -4.0(2) . . . . ?
B4 B3 B8 B9 35.15(18) . . . . ?
Ir1 B3 B8 B9 141.6(2) . . . . ?
C1 B5 B9 B12 -61.5(2) . . . . ?
B10 B5 B9 B12 37.53(18) . . . . ?
B6 B5 B9 B12 0.4(2) . . . . ?
B4 B5 B9 B12 -100.1(2) . . . . ?
C1 B5 B9 B4 38.66(16) . . . . ?
B10 B5 B9 B4 137.66(19) . . . . ?
B6 B5 B9 B4 100.50(19) . . . . ?
C1 B5 B9 B8 2.3(3) . . . . ?
B10 B5 B9 B8 101.3(2) . . . . ?
B6 B5 B9 B8 64.2(2) . . . . ?
B4 B5 B9 B8 -36.33(18) . . . . ?
C1 B5 B9 B10 -99.0(2) . . . . ?
B6 B5 B9 B10 -37.16(17) . . . . ?
B4 B5 B9 B10 -137.66(19) . . . . ?
C1 B4 B9 B5 -39.32(17) . . . . ?
B8 B4 B9 B5 -139.3(2) . . . . ?
B3 B4 B9 B5 -104.3(2) . . . . ?
C1 B4 B9 B12 62.1(2) . . . . ?
B8 B4 B9 B12 -37.90(19) . . . . ?
B5 B4 B9 B12 101.4(2) . . . . ?
B3 B4 B9 B12 -2.9(3) . . . . ?
C1 B4 B9 B8 99.98(18) . . . . ?
B5 B4 B9 B8 139.3(2) . . . . ?
B3 B4 B9 B8 34.96(18) . . . . ?
C1 B4 B9 B10 -1.4(2) . . . . ?
B8 B4 B9 B10 -101.4(2) . . . . ?
B5 B4 B9 B10 37.88(18) . . . . ?
B3 B4 B9 B10 -66.5(2) . . . . ?
B4 B8 B9 B5 36.86(18) . . . . ?
B7 B8 B9 B5 -63.3(2) . . . . ?
B12 B8 B9 B5 -100.6(2) . . . . ?
B3 B8 B9 B5 1.3(3) . . . . ?
B4 B8 B9 B12 137.5(2) . . . . ?
B7 B8 B9 B12 37.36(17) . . . . ?
B3 B8 B9 B12 101.9(2) . . . . ?
B7 B8 B9 B4 -100.13(18) . . . . ?
B12 B8 B9 B4 -137.5(2) . . . . ?
B3 B8 B9 B4 -35.57(18) . . . . ?
B4 B8 B9 B10 100.6(2) . . . . ?
B7 B8 B9 B10 0.4(2) . . . . ?
B12 B8 B9 B10 -36.94(17) . . . . ?
B3 B8 B9 B10 65.0(2) . . . . ?
C2 B6 B10 B11 -39.48(17) . . . . ?
C1 B6 B10 B11 -97.44(18) . . . . ?
B5 B6 B10 B11 -136.9(2) . . . . ?
C2 B6 B10 B5 97.41(19) . . . . ?
C1 B6 B10 B5 39.45(16) . . . . ?
B11 B6 B10 B5 136.9(2) . . . . ?
C2 B6 B10 B12 -2.5(2) . . . . ?
C1 B6 B10 B12 -60.5(2) . . . . ?
B11 B6 B10 B12 36.98(19) . . . . ?
B5 B6 B10 B12 -99.9(2) . . . . ?
C2 B6 B10 B9 60.2(2) . . . . ?
C1 B6 B10 B9 2.3(2) . . . . ?
B11 B6 B10 B9 99.7(2) . . . . ?
B5 B6 B10 B9 -37.17(18) . . . . ?
C1 B5 B10 B6 -40.03(17) . . . . ?
B9 B5 B10 B6 -138.04(19) . . . . ?
B4 B5 B10 B6 -100.11(19) . . . . ?
C1 B5 B10 B11 -1.6(3) . . . . ?
B9 B5 B10 B11 -99.6(2) . . . . ?
B6 B5 B10 B11 38.44(18) . . . . ?
B4 B5 B10 B11 -61.7(2) . . . . ?
C1 B5 B10 B12 61.1(2) . . . . ?
B9 B5 B10 B12 -36.96(18) . . . . ?
B6 B5 B10 B12 101.1(2) . . . . ?
B4 B5 B10 B12 1.0(3) . . . . ?
C1 B5 B10 B9 98.0(2) . . . . ?
B6 B5 B10 B9 138.04(19) . . . . ?
B4 B5 B10 B9 37.93(18) . . . . ?
B5 B9 B10 B6 37.61(17) . . . . ?
B12 B9 B10 B6 -100.5(2) . . . . ?
B4 B9 B10 B6 -0.6(2) . . . . ?
B8 B9 B10 B6 -63.6(2) . . . . ?
B5 B9 B10 B11 100.88(19) . . . . ?
B12 B9 B10 B11 -37.24(17) . . . . ?
B4 B9 B10 B11 62.7(2) . . . . ?
B8 B9 B10 B11 -0.3(2) . . . . ?
B12 B9 B10 B5 -138.12(19) . . . . ?
B4 B9 B10 B5 -38.17(17) . . . . ?
B8 B9 B10 B5 -101.16(19) . . . . ?
B5 B9 B10 B12 138.12(19) . . . . ?
B4 B9 B10 B12 99.9(2) . . . . ?
B8 B9 B10 B12 36.95(17) . . . . ?
C1 C2 B11 B12 -64.5(2) . . . . ?
B7 C2 B11 B12 40.64(17) . . . . ?
B6 C2 B11 B12 -103.1(2) . . . . ?
B3 C2 B11 B12 6.9(2) . . . . ?
C1 C2 B11 B6 38.61(18) . . . . ?
B7 C2 B11 B6 143.8(2) . . . . ?
B3 C2 B11 B6 110.0(2) . . . . ?
C1 C2 B11 B10 -2.0(2) . . . . ?
B7 C2 B11 B10 103.2(2) . . . . ?
B6 C2 B11 B10 -40.60(18) . . . . ?
B3 C2 B11 B10 69.4(2) . . . . ?
C1 C2 B11 B7 -105.15(19) . . . . ?
B6 C2 B11 B7 -143.8(2) . . . . ?
B3 C2 B11 B7 -33.73(18) . . . . ?
C1 B6 B11 C2 -33.84(15) . . . . ?
B10 B6 B11 C2 -133.0(2) . . . . ?
B5 B6 B11 C2 -94.38(19) . . . . ?
C2 B6 B11 B12 95.51(19) . . . . ?
C1 B6 B11 B12 61.7(2) . . . . ?
B10 B6 B11 B12 -37.48(18) . . . . ?
B5 B6 B11 B12 1.1(2) . . . . ?
C2 B6 B11 B10 133.0(2) . . . . ?
C1 B6 B11 B10 99.2(2) . . . . ?
B5 B6 B11 B10 38.61(18) . . . . ?
C2 B6 B11 B7 31.86(17) . . . . ?
C1 B6 B11 B7 -2.0(2) . . . . ?
B10 B6 B11 B7 -101.1(2) . . . . ?
B5 B6 B11 B7 -62.5(2) . . . . ?
B6 B10 B11 C2 40.73(17) . . . . ?
B5 B10 B11 C2 2.2(3) . . . . ?
B12 B10 B11 C2 -97.58(19) . . . . ?
B9 B10 B11 C2 -60.4(2) . . . . ?
B6 B10 B11 B12 138.3(2) . . . . ?
B5 B10 B11 B12 99.7(2) . . . . ?
B9 B10 B11 B12 37.22(17) . . . . ?
B5 B10 B11 B6 -38.58(19) . . . . ?
B12 B10 B11 B6 -138.3(2) . . . . ?
B9 B10 B11 B6 -101.1(2) . . . . ?
B6 B10 B11 B7 101.13(19) . . . . ?
B5 B10 B11 B7 62.6(2) . . . . ?
B12 B10 B11 B7 -37.18(17) . . . . ?
B9 B10 B11 B7 0.0(2) . . . . ?
B8 B7 B11 C2 95.96(18) . . . . ?
B12 B7 B11 C2 133.08(19) . . . . ?
B3 B7 B11 C2 31.44(17) . . . . ?
C2 B7 B11 B12 -133.08(19) . . . . ?
B8 B7 B11 B12 -37.12(17) . . . . ?
B3 B7 B11 B12 -101.6(2) . . . . ?
C2 B7 B11 B6 -32.60(17) . . . . ?
B8 B7 B11 B6 63.4(2) . . . . ?
B12 B7 B11 B6 100.5(2) . . . . ?
B3 B7 B11 B6 -1.2(3) . . . . ?
C2 B7 B11 B10 -95.73(19) . . . . ?
B8 B7 B11 B10 0.2(2) . . . . ?
B12 B7 B11 B10 37.35(17) . . . . ?
B3 B7 B11 B10 -64.3(2) . . . . ?
C2 B11 B12 B9 61.3(2) . . . . ?
B6 B11 B12 B9 -0.9(2) . . . . ?
B10 B11 B12 B9 -37.93(18) . . . . ?
B7 B11 B12 B9 100.7(2) . . . . ?
C2 B11 B12 B7 -39.47(16) . . . . ?
B6 B11 B12 B7 -101.63(19) . . . . ?
B10 B11 B12 B7 -138.66(18) . . . . ?
C2 B11 B12 B8 -2.6(2) . . . . ?
B6 B11 B12 B8 -64.7(2) . . . . ?
B10 B11 B12 B8 -101.8(2) . . . . ?
B7 B11 B12 B8 36.88(17) . . . . ?
C2 B11 B12 B10 99.19(19) . . . . ?
B6 B11 B12 B10 37.03(17) . . . . ?
B7 B11 B12 B10 138.66(18) . . . . ?
B5 B9 B12 B11 0.3(3) . . . . ?
B4 B9 B12 B11 -63.7(2) . . . . ?
B8 B9 B12 B11 -101.22(19) . . . . ?
B10 B9 B12 B11 37.78(18) . . . . ?
B5 B9 B12 B7 64.3(2) . . . . ?
B4 B9 B12 B7 0.3(3) . . . . ?
B8 B9 B12 B7 -37.25(18) . . . . ?
B10 B9 B12 B7 101.7(2) . . . . ?
B5 B9 B12 B8 101.54(19) . . . . ?
B4 B9 B12 B8 37.54(18) . . . . ?
B10 B9 B12 B8 139.00(18) . . . . ?
B5 B9 B12 B10 -37.45(18) . . . . ?
B4 B9 B12 B10 -101.5(2) . . . . ?
B8 B9 B12 B10 -139.00(18) . . . . ?
C2 B7 B12 B11 39.54(16) . . . . ?
B8 B7 B12 B11 138.68(18) . . . . ?
B3 B7 B12 B11 103.61(19) . . . . ?
C2 B7 B12 B9 -61.6(2) . . . . ?
B8 B7 B12 B9 37.54(18) . . . . ?
B11 B7 B12 B9 -101.1(2) . . . . ?
B3 B7 B12 B9 2.5(3) . . . . ?
C2 B7 B12 B8 -99.14(18) . . . . ?
B11 B7 B12 B8 -138.68(18) . . . . ?
B3 B7 B12 B8 -35.06(17) . . . . ?
C2 B7 B12 B10 2.4(2) . . . . ?
B8 B7 B12 B10 101.5(2) . . . . ?
B11 B7 B12 B10 -37.16(19) . . . . ?
B3 B7 B12 B10 66.4(2) . . . . ?
B4 B8 B12 B11 63.0(2) . . . . ?
B7 B8 B12 B11 -37.26(17) . . . . ?
B9 B8 B12 B11 100.8(2) . . . . ?
B3 B8 B12 B11 -2.1(2) . . . . ?
B4 B8 B12 B9 -37.90(17) . . . . ?
B7 B8 B12 B9 -138.11(19) . . . . ?
B3 B8 B12 B9 -103.0(2) . . . . ?
B4 B8 B12 B7 100.22(18) . . . . ?
B9 B8 B12 B7 138.11(19) . . . . ?
B3 B8 B12 B7 35.15(16) . . . . ?
B4 B8 B12 B10 -0.8(2) . . . . ?
B7 B8 B12 B10 -101.0(2) . . . . ?
B9 B8 B12 B10 37.10(18) . . . . ?
B3 B8 B12 B10 -65.9(2) . . . . ?
B6 B10 B12 B11 -37.25(18) . . . . ?
B5 B10 B12 B11 -100.8(2) . . . . ?
B9 B10 B12 B11 -137.78(18) . . . . ?
B6 B10 B12 B9 100.5(2) . . . . ?
B11 B10 B12 B9 137.78(18) . . . . ?
B5 B10 B12 B9 36.94(18) . . . . ?
B6 B10 B12 B7 0.1(3) . . . . ?
B11 B10 B12 B7 37.36(18) . . . . ?
B5 B10 B12 B7 -63.5(3) . . . . ?
B9 B10 B12 B7 -100.4(2) . . . . ?
B6 B10 B12 B8 63.5(3) . . . . ?
B11 B10 B12 B8 100.7(2) . . . . ?
B5 B10 B12 B8 -0.1(3) . . . . ?
B9 B10 B12 B8 -37.05(18) . . . . ?
C2 C1 C3 S1 -66.1(2) . . . . ?
B4 C1 C3 S1 71.4(2) . . . . ?
B5 C1 C3 S1 147.63(18) . . . . ?
B6 C1 C3 S1 -137.59(17) . . . . ?
B3 C1 C3 S1 2.3(2) . . . . ?
C2 C1 C3 S2 115.04(17) . . . . ?
B4 C1 C3 S2 -107.49(19) . . . . ?
B5 C1 C3 S2 -31.2(3) . . . . ?
B6 C1 C3 S2 43.6(2) . . . . ?
B3 C1 C3 S2 -176.52(13) . . . . ?
Ir1 S1 C3 C1 -1.90(18) . . . . ?
Ir1 S1 C3 S2 176.87(10) . . . . ?
C4 S2 C3 C1 -179.52(16) . . . . ?
C4 S2 C3 S1 1.70(17) . . . . ?
Ir1 S3 C5 C10 -46.0(2) . . . . ?
Ir1 S3 C5 C6 138.42(16) . . . . ?
C10 C5 C6 C7 -1.0(3) . . . . ?
S3 C5 C6 C7 174.78(19) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C5 0.1(4) . . . . ?
C6 C5 C10 C9 0.6(4) . . . . ?
S3 C5 C10 C9 -174.93(19) . . . . ?
C15 C11 C12 C13 -1.6(2) . . . . ?
C16 C11 C12 C13 -177.1(2) . . . . ?
Ir1 C11 C12 C13 62.98(15) . . . . ?
C15 C11 C12 C17 169.4(2) . . . . ?
C16 C11 C12 C17 -6.1(4) . . . . ?
Ir1 C11 C12 C17 -126.1(2) . . . . ?
C15 C11 C12 Ir1 -64.57(15) . . . . ?
C16 C11 C12 Ir1 119.9(2) . . . . ?
C11 C12 C13 C14 1.7(2) . . . . ?
C17 C12 C13 C14 -169.1(2) . . . . ?
Ir1 C12 C13 C14 65.16(14) . . . . ?
C11 C12 C13 C18 173.2(2) . . . . ?
C17 C12 C13 C18 2.3(4) . . . . ?
Ir1 C12 C13 C18 -123.4(2) . . . . ?
C11 C12 C13 Ir1 -63.41(15) . . . . ?
C17 C12 C13 Ir1 125.7(2) . . . . ?
C12 C13 C14 C15 -1.3(2) . . . . ?
C18 C13 C14 C15 -172.7(2) . . . . ?
Ir1 C13 C14 C15 61.87(15) . . . . ?
C12 C13 C14 C19 176.4(2) . . . . ?
C18 C13 C14 C19 4.9(4) . . . . ?
Ir1 C13 C14 C19 -120.5(2) . . . . ?
C12 C13 C14 Ir1 -63.14(14) . . . . ?
C18 C13 C14 Ir1 125.4(2) . . . . ?
C13 C14 C15 C11 0.3(2) . . . . ?
C19 C14 C15 C11 -177.3(2) . . . . ?
Ir1 C14 C15 C11 60.00(15) . . . . ?
C13 C14 C15 C20 175.3(2) . . . . ?
C19 C14 C15 C20 -2.3(4) . . . . ?
Ir1 C14 C15 C20 -125.0(2) . . . . ?
C13 C14 C15 Ir1 -59.70(15) . . . . ?
C19 C14 C15 Ir1 122.7(2) . . . . ?
C12 C11 C15 C14 0.8(2) . . . . ?
C16 C11 C15 C14 176.2(2) . . . . ?
Ir1 C11 C15 C14 -61.31(15) . . . . ?
C12 C11 C15 C20 -174.2(2) . . . . ?
C16 C11 C15 C20 1.2(4) . . . . ?
Ir1 C11 C15 C20 123.7(2) . . . . ?
C12 C11 C15 Ir1 62.11(14) . . . . ?
C16 C11 C15 Ir1 -122.5(2) . . . . ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_cu_200629a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2042340'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H28 B10 Cl Ir S2'
_chemical_formula_weight         596.23

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4735(10)
_cell_length_b                   15.2045(18)
_cell_length_c                   15.997(4)
_cell_angle_alpha                99.929(8)
_cell_angle_beta                 104.054(8)
_cell_angle_gamma                105.830(5)
_cell_volume                     2298.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9776
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      74.54

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    13.970
_shelx_estimated_absorpt_T_min   0.149
_shelx_estimated_absorpt_T_max   0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3996
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46708
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.945
_diffrn_reflns_theta_max         73.489
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9186
_reflns_number_gt                8627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 In asymmetric unit of this data, 12 ISOR instructions were 
 used to restrain Cp* fragments so that there were 72 
 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+13.6891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9186
_refine_ls_number_parameters     525
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.07413(3) 0.04602(2) 0.33355(2) 0.03349(10) Uani 1 1 d . . . . .
Cl1 Cl 0.9991(2) -0.09240(15) 0.38558(14) 0.0595(5) Uani 1 1 d . . . . .
S1 S 0.93759(18) 0.11336(13) 0.39125(11) 0.0441(4) Uani 1 1 d . . . . .
S2 S 0.6449(2) 0.11156(14) 0.34530(14) 0.0519(4) Uani 1 1 d . . . . .
C1 C 0.7464(6) 0.0133(4) 0.2327(4) 0.0323(12) Uani 1 1 d . . . . .
C2 C 0.7496(7) -0.0941(4) 0.2266(5) 0.0388(14) Uani 1 1 d . . . . .
H2 H 0.769(7) -0.110(5) 0.284(5) 0.032(17) Uiso 1 1 d . . . . .
B3 B 0.5900(9) -0.0800(6) 0.1855(6) 0.0478(18) Uani 1 1 d . . . . .
H3 H 0.503397 -0.094940 0.214146 0.057 Uiso 1 1 calc R U . . .
B4 B 0.6322(9) 0.0172(6) 0.1384(6) 0.0448(17) Uani 1 1 d . . . . .
H4 H 0.570977 0.065585 0.135796 0.054 Uiso 1 1 calc R U . . .
B5 B 0.8163(8) 0.0582(5) 0.1586(5) 0.0362(14) Uani 1 1 d . . . . .
H5 H 0.872926 0.133606 0.168976 0.043 Uiso 1 1 calc R U . . .
B6 B 0.9033(7) -0.0092(5) 0.2211(4) 0.0307(13) Uani 1 1 d . . . . .
B7 B 0.6397(10) -0.1703(6) 0.1301(7) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.583432 -0.245264 0.122136 0.064 Uiso 1 1 calc R U . . .
B8 B 0.5648(10) -0.1002(7) 0.0698(7) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.459752 -0.129004 0.021305 0.067 Uiso 1 1 calc R U . . .
B9 B 0.7035(10) -0.0138(7) 0.0534(6) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.687885 0.014013 -0.006001 0.061 Uiso 1 1 calc R U . . .
B10 B 0.8624(9) -0.0323(6) 0.1023(5) 0.0407(16) Uani 1 1 d . . . . .
H10 H 0.948557 -0.017261 0.073286 0.049 Uiso 1 1 calc R U . . .
B11 B 0.8249(8) -0.1279(5) 0.1505(6) 0.0425(16) Uani 1 1 d . . . . .
H11 H 0.886639 -0.175929 0.155588 0.051 Uiso 1 1 calc R U . . .
B12 B 0.7081(10) -0.1305(7) 0.0479(6) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.695256 -0.179563 -0.015072 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7780(7) 0.0774(4) 0.3214(4) 0.0362(13) Uani 1 1 d . . . . .
C4 C 0.7303(11) 0.1962(7) 0.4512(6) 0.069(2) Uani 1 1 d . . . . .
H4A H 0.775665 0.167467 0.492935 0.103 Uiso 1 1 calc R U . . .
H4B H 0.662697 0.217026 0.472577 0.103 Uiso 1 1 calc R U . . .
H4C H 0.798335 0.249371 0.444822 0.103 Uiso 1 1 calc R U . . .
C5 C 1.2783(8) 0.0271(5) 0.3420(6) 0.0533(19) Uani 1 1 d . . . . .
C6 C 1.2438(7) 0.0673(6) 0.2713(5) 0.0533(19) Uani 1 1 d . . . . .
C7 C 1.2252(8) 0.1535(6) 0.3042(7) 0.060(2) Uani 1 1 d . . . . .
C8 C 1.2663(9) 0.1718(6) 0.4003(7) 0.064(2) Uani 1 1 d . . . . .
C9 C 1.2973(8) 0.0960(7) 0.4232(5) 0.057(2) Uani 1 1 d . . . . .
C10 C 1.3051(12) -0.0656(7) 0.3378(11) 0.099(4) Uani 1 1 d . U . . .
H10A H 1.281989 -0.099084 0.276620 0.149 Uiso 1 1 calc R U . . .
H10B H 1.248561 -0.102805 0.366555 0.149 Uiso 1 1 calc R U . . .
H10C H 1.401686 -0.054032 0.367506 0.149 Uiso 1 1 calc R U . . .
C11 C 1.2400(12) 0.0294(13) 0.1766(8) 0.113(5) Uani 1 1 d . U . . .
H11A H 1.174210 0.047973 0.136403 0.169 Uiso 1 1 calc R U . . .
H11B H 1.212439 -0.038354 0.162823 0.169 Uiso 1 1 calc R U . . .
H11C H 1.330876 0.054491 0.170488 0.169 Uiso 1 1 calc R U . . .
C12 C 1.1934(13) 0.2212(10) 0.2502(13) 0.125(6) Uani 1 1 d . U . . .
H12A H 1.199222 0.200657 0.191427 0.187 Uiso 1 1 calc R U . . .
H12B H 1.259653 0.283318 0.278592 0.187 Uiso 1 1 calc R U . . .
H12C H 1.101112 0.222695 0.246135 0.187 Uiso 1 1 calc R U . . .
C13 C 1.2729(16) 0.2607(9) 0.4612(12) 0.134(7) Uani 1 1 d . U . . .
H13A H 1.267054 0.249066 0.517456 0.201 Uiso 1 1 calc R U . . .
H13B H 1.196483 0.280669 0.434960 0.201 Uiso 1 1 calc R U . . .
H13C H 1.359271 0.309301 0.470100 0.201 Uiso 1 1 calc R U . . .
C14 C 1.3402(14) 0.0810(13) 0.5157(9) 0.119(5) Uani 1 1 d . U . . .
H14A H 1.437216 0.087092 0.532863 0.178 Uiso 1 1 calc R U . . .
H14B H 1.285833 0.018896 0.515674 0.178 Uiso 1 1 calc R U . . .
H14C H 1.324564 0.127482 0.557248 0.178 Uiso 1 1 calc R U . . .
Ir2 Ir 0.86639(3) 0.44594(2) 0.24167(2) 0.03771(10) Uani 1 1 d . . . . .
Cl2 Cl 0.9602(3) 0.36639(18) 0.34688(18) 0.0715(6) Uani 1 1 d . . . . .
S3 S 0.8898(2) 0.34435(13) 0.13073(14) 0.0530(4) Uani 1 1 d . . . . .
S4 S 1.1090(3) 0.32055(17) 0.04907(16) 0.0688(6) Uani 1 1 d . . . . .
B13 B 1.3216(11) 0.4911(8) 0.2246(9) 0.067(3) Uani 1 1 d . . . . .
H13 H 1.371829 0.437688 0.211272 0.080 Uiso 1 1 calc R U . . .
B14 B 1.2647(12) 0.5486(8) 0.1437(9) 0.071(3) Uani 1 1 d . . . . .
H14 H 1.278939 0.533721 0.077469 0.085 Uiso 1 1 calc R U . . .
B15 B 1.1129(11) 0.5722(6) 0.1588(7) 0.056(2) Uani 1 1 d . . . . .
H15 H 1.029666 0.572113 0.101561 0.068 Uiso 1 1 calc R U . . .
B16 B 1.0658(9) 0.5292(5) 0.2503(6) 0.0433(17) Uani 1 1 d . . . . .
B17 B 1.3663(11) 0.5673(9) 0.3290(11) 0.083(4) Uani 1 1 d . . . . .
H17 H 1.448160 0.564265 0.385385 0.100 Uiso 1 1 calc R U . . .
B18 B 1.4065(13) 0.6105(10) 0.2427(12) 0.092(4) Uani 1 1 d . . . . .
H18 H 1.514955 0.636912 0.241996 0.111 Uiso 1 1 calc R U . . .
B19 B 1.2782(14) 0.6628(9) 0.2006(11) 0.084(4) Uani 1 1 d . . . . .
H19 H 1.302757 0.723448 0.171531 0.101 Uiso 1 1 calc R U . . .
B20 B 1.1607(11) 0.6502(6) 0.2655(9) 0.066(3) Uani 1 1 d . . . . .
H20 H 1.109981 0.703295 0.279004 0.079 Uiso 1 1 calc R U . . .
B21 B 1.2167(12) 0.5910(7) 0.3468(8) 0.067(3) Uani 1 1 d . . . . .
H21 H 1.203556 0.603069 0.413551 0.080 Uiso 1 1 calc R U . . .
B22 B 1.3411(14) 0.6746(9) 0.3146(13) 0.097(5) Uani 1 1 d . . . . .
H22 H 1.406933 0.743903 0.360110 0.116 Uiso 1 1 calc R U . . .
C15 C 1.1472(8) 0.4754(5) 0.1786(5) 0.0452(15) Uani 1 1 d . . . . .
C16 C 1.2064(8) 0.4863(6) 0.2848(6) 0.0523(18) Uani 1 1 d . . . . .
H16 H 1.187(8) 0.432(6) 0.310(5) 0.05(2) Uiso 1 1 d . . . . .
C17 C 1.0494(8) 0.3813(5) 0.1223(5) 0.0464(16) Uani 1 1 d . . . . .
C18 C 0.9619(14) 0.2183(8) -0.0088(8) 0.090(4) Uani 1 1 d . . . . .
H18A H 0.935455 0.183901 0.032702 0.136 Uiso 1 1 calc R U . . .
H18B H 0.984893 0.178848 -0.052445 0.136 Uiso 1 1 calc R U . . .
H18C H 0.885737 0.236912 -0.038006 0.136 Uiso 1 1 calc R U . . .
C19 C 0.7414(9) 0.5324(6) 0.1995(6) 0.058(2) Uani 1 1 d . . . . .
C20 C 0.6522(9) 0.4374(6) 0.1676(6) 0.059(2) Uani 1 1 d . . . . .
C21 C 0.6426(9) 0.4015(7) 0.2415(8) 0.067(3) Uani 1 1 d . . . . .
C22 C 0.7258(12) 0.4730(9) 0.3202(7) 0.075(3) Uani 1 1 d . U . . .
C23 C 0.7854(10) 0.5553(7) 0.2939(7) 0.072(3) Uani 1 1 d . U . . .
C24 C 0.7681(15) 0.6029(10) 0.1453(11) 0.104(5) Uani 1 1 d . U . . .
H24A H 0.694605 0.629951 0.136283 0.156 Uiso 1 1 calc R U . . .
H24B H 0.771080 0.571754 0.088576 0.156 Uiso 1 1 calc R U . . .
H24C H 0.855559 0.651978 0.176289 0.156 Uiso 1 1 calc R U . . .
C25 C 0.5764(14) 0.3882(11) 0.0721(8) 0.102(4) Uani 1 1 d . U . . .
H25A H 0.553371 0.321127 0.064345 0.153 Uiso 1 1 calc R U . . .
H25B H 0.634488 0.408318 0.036254 0.153 Uiso 1 1 calc R U . . .
H25C H 0.492386 0.403464 0.054190 0.153 Uiso 1 1 calc R U . . .
C26 C 0.5529(14) 0.3017(9) 0.2333(14) 0.126(6) Uani 1 1 d . U . . .
H26A H 0.590430 0.257401 0.206357 0.190 Uiso 1 1 calc R U . . .
H26B H 0.459558 0.290528 0.196905 0.190 Uiso 1 1 calc R U . . .
H26C H 0.551717 0.294022 0.291456 0.190 Uiso 1 1 calc R U . . .
C27 C 0.738(2) 0.4617(15) 0.4118(10) 0.137(7) Uani 1 1 d . U . . .
H27A H 0.827649 0.456451 0.437706 0.205 Uiso 1 1 calc R U . . .
H27B H 0.666162 0.405613 0.409533 0.205 Uiso 1 1 calc R U . . .
H27C H 0.728409 0.515714 0.447430 0.205 Uiso 1 1 calc R U . . .
C28 C 0.8658(16) 0.6506(10) 0.3542(12) 0.132(6) Uani 1 1 d . U . . .
H28A H 0.902349 0.692269 0.320674 0.198 Uiso 1 1 calc R U . . .
H28B H 0.941255 0.646501 0.399728 0.198 Uiso 1 1 calc R U . . .
H28C H 0.805728 0.674691 0.381373 0.198 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B6 2.058(7) . ?
Ir1 C7 2.147(8) . ?
Ir1 C5 2.210(7) . ?
Ir1 C6 2.215(7) . ?
Ir1 C8 2.236(8) . ?
Ir1 S1 2.2493(16) . ?
Ir1 C9 2.264(8) . ?
Ir1 Cl1 2.3998(18) . ?
S1 C3 1.651(7) . ?
S2 C3 1.716(6) . ?
S2 C4 1.792(10) . ?
C1 C3 1.481(9) . ?
C1 C2 1.630(8) . ?
C1 B5 1.683(9) . ?
C1 B4 1.703(10) . ?
C1 B3 1.740(10) . ?
C1 B6 1.813(9) . ?
C2 B11 1.684(10) . ?
C2 B7 1.686(12) . ?
C2 B3 1.727(11) . ?
C2 B6 1.800(9) . ?
C2 H2 0.98(7) . ?
B3 B8 1.764(14) . ?
B3 B4 1.771(12) . ?
B3 B7 1.771(13) . ?
B3 H3 1.1000 . ?
B4 B9 1.759(12) . ?
B4 B8 1.774(12) . ?
B4 B5 1.784(11) . ?
B4 H4 1.1000 . ?
B5 B10 1.756(10) . ?
B5 B9 1.766(11) . ?
B5 B6 1.817(9) . ?
B5 H5 1.1000 . ?
B6 B10 1.792(10) . ?
B6 B11 1.802(10) . ?
B7 B12 1.760(14) . ?
B7 B8 1.768(14) . ?
B7 B11 1.794(12) . ?
B7 H7 1.1000 . ?
B8 B12 1.779(13) . ?
B8 B9 1.780(15) . ?
B8 H8 1.1000 . ?
B9 B12 1.776(13) . ?
B9 B10 1.777(12) . ?
B9 H9 1.1000 . ?
B10 B11 1.757(12) . ?
B10 B12 1.775(12) . ?
B10 H10 1.1000 . ?
B11 B12 1.780(12) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.394(12) . ?
C5 C9 1.454(12) . ?
C5 C10 1.504(11) . ?
C6 C7 1.407(12) . ?
C6 C11 1.512(13) . ?
C7 C8 1.446(14) . ?
C7 C12 1.507(13) . ?
C8 C9 1.365(13) . ?
C8 C13 1.497(14) . ?
C9 C14 1.515(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Ir2 B16 2.083(9) . ?
Ir2 C19 2.171(7) . ?
Ir2 C23 2.195(8) . ?
Ir2 C20 2.225(9) . ?
Ir2 C22 2.229(8) . ?
Ir2 S3 2.2511(18) . ?
Ir2 C21 2.254(8) . ?
Ir2 Cl2 2.410(2) . ?
S3 C17 1.659(8) . ?
S4 C17 1.706(7) . ?
S4 C18 1.775(12) . ?
B13 C16 1.712(14) . ?
B13 C15 1.727(13) . ?
B13 B18 1.727(17) . ?
B13 B17 1.73(2) . ?
B13 B14 1.758(17) . ?
B13 H13 1.1000 . ?
B14 C15 1.693(12) . ?
B14 B19 1.766(18) . ?
B14 B18 1.78(2) . ?
B14 B15 1.784(14) . ?
B14 H14 1.1000 . ?
B15 C15 1.671(11) . ?
B15 B20 1.770(16) . ?
B15 B19 1.778(16) . ?
B15 B16 1.821(12) . ?
B15 H15 1.1000 . ?
B16 C16 1.776(11) . ?
B16 B20 1.778(12) . ?
B16 C15 1.802(11) . ?
B16 B21 1.809(14) . ?
B17 C16 1.679(13) . ?
B17 B18 1.72(2) . ?
B17 B22 1.767(19) . ?
B17 B21 1.776(17) . ?
B17 H17 1.1000 . ?
B18 B22 1.76(2) . ?
B18 B19 1.79(2) . ?
B18 H18 1.1000 . ?
B19 B22 1.74(2) . ?
B19 B20 1.785(17) . ?
B19 H19 1.1000 . ?
B20 B22 1.767(18) . ?
B20 B21 1.781(17) . ?
B20 H20 1.1000 . ?
B21 C16 1.684(13) . ?
B21 B22 1.797(19) . ?
B21 H21 1.1000 . ?
B22 H22 1.1000 . ?
C15 C17 1.488(11) . ?
C15 C16 1.623(11) . ?
C16 H16 0.97(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.412(13) . ?
C19 C23 1.417(14) . ?
C19 C24 1.501(13) . ?
C20 C21 1.398(13) . ?
C20 C25 1.489(15) . ?
C21 C22 1.416(16) . ?
C21 C26 1.515(15) . ?
C22 C23 1.419(15) . ?
C22 C27 1.484(16) . ?
C23 C28 1.482(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
B6 Ir1 C7 106.8(3) . . ?
B6 Ir1 C5 124.2(3) . . ?
C7 Ir1 C5 63.0(3) . . ?
B6 Ir1 C6 100.0(3) . . ?
C7 Ir1 C6 37.6(3) . . ?
C5 Ir1 C6 36.7(3) . . ?
B6 Ir1 C8 142.3(3) . . ?
C7 Ir1 C8 38.5(4) . . ?
C5 Ir1 C8 61.9(3) . . ?
C6 Ir1 C8 62.1(3) . . ?
B6 Ir1 S1 84.58(18) . . ?
C7 Ir1 S1 108.4(2) . . ?
C5 Ir1 S1 151.0(2) . . ?
C6 Ir1 S1 145.7(2) . . ?
C8 Ir1 S1 93.7(2) . . ?
B6 Ir1 C9 161.0(3) . . ?
C7 Ir1 C9 62.2(3) . . ?
C5 Ir1 C9 37.9(3) . . ?
C6 Ir1 C9 61.5(3) . . ?
C8 Ir1 C9 35.3(3) . . ?
S1 Ir1 C9 113.1(2) . . ?
B6 Ir1 Cl1 90.51(19) . . ?
C7 Ir1 Cl1 153.9(2) . . ?
C5 Ir1 Cl1 91.2(2) . . ?
C6 Ir1 Cl1 121.4(3) . . ?
C8 Ir1 Cl1 127.2(3) . . ?
S1 Ir1 Cl1 92.25(7) . . ?
C9 Ir1 Cl1 95.5(2) . . ?
C3 S1 Ir1 110.9(2) . . ?
C3 S2 C4 102.9(4) . . ?
C3 C1 C2 119.0(5) . . ?
C3 C1 B5 117.6(5) . . ?
C2 C1 B5 110.3(5) . . ?
C3 C1 B4 123.5(5) . . ?
C2 C1 B4 110.3(5) . . ?
B5 C1 B4 63.6(4) . . ?
C3 C1 B3 121.1(5) . . ?
C2 C1 B3 61.5(4) . . ?
B5 C1 B3 114.7(5) . . ?
B4 C1 B3 61.9(5) . . ?
C3 C1 B6 109.5(5) . . ?
C2 C1 B6 62.8(4) . . ?
B5 C1 B6 62.5(4) . . ?
B4 C1 B6 116.7(5) . . ?
B3 C1 B6 117.3(5) . . ?
C1 C2 B11 111.8(5) . . ?
C1 C2 B7 112.1(6) . . ?
B11 C2 B7 64.3(5) . . ?
C1 C2 B3 62.4(4) . . ?
B11 C2 B3 116.3(6) . . ?
B7 C2 B3 62.5(5) . . ?
C1 C2 B6 63.6(4) . . ?
B11 C2 B6 62.2(4) . . ?
B7 C2 B6 117.4(6) . . ?
B3 C2 B6 118.7(5) . . ?
C1 C2 H2 114(4) . . ?
B11 C2 H2 121(4) . . ?
B7 C2 H2 124(4) . . ?
B3 C2 H2 117(4) . . ?
B6 C2 H2 110(4) . . ?
C2 B3 C1 56.1(4) . . ?
C2 B3 B8 103.4(6) . . ?
C1 B3 B8 104.1(6) . . ?
C2 B3 B4 102.9(5) . . ?
C1 B3 B4 58.0(4) . . ?
B8 B3 B4 60.2(5) . . ?
C2 B3 B7 57.6(5) . . ?
C1 B3 B7 103.1(5) . . ?
B8 B3 B7 60.0(5) . . ?
B4 B3 B7 107.4(6) . . ?
C2 B3 H3 126.0 . . ?
C1 B3 H3 125.4 . . ?
B8 B3 H3 123.0 . . ?
B4 B3 H3 122.6 . . ?
B7 B3 H3 122.8 . . ?
C1 B4 B9 104.2(5) . . ?
C1 B4 B3 60.1(4) . . ?
B9 B4 B3 108.4(6) . . ?
C1 B4 B8 105.2(6) . . ?
B9 B4 B8 60.5(5) . . ?
B3 B4 B8 59.7(5) . . ?
C1 B4 B5 57.6(4) . . ?
B9 B4 B5 59.8(5) . . ?
B3 B4 B5 108.3(5) . . ?
B8 B4 B5 108.1(6) . . ?
C1 B4 H4 124.8 . . ?
B9 B4 H4 122.4 . . ?
B3 B4 H4 120.9 . . ?
B8 B4 H4 122.1 . . ?
B5 B4 H4 121.8 . . ?
C1 B5 B10 105.5(5) . . ?
C1 B5 B9 104.7(6) . . ?
B10 B5 B9 60.6(5) . . ?
C1 B5 B4 58.8(4) . . ?
B10 B5 B4 108.2(6) . . ?
B9 B5 B4 59.4(5) . . ?
C1 B5 B6 62.2(4) . . ?
B10 B5 B6 60.2(4) . . ?
B9 B5 B6 110.9(5) . . ?
B4 B5 B6 112.4(5) . . ?
C1 B5 H5 124.1 . . ?
B10 B5 H5 122.6 . . ?
B9 B5 H5 122.2 . . ?
B4 B5 H5 120.7 . . ?
B6 B5 H5 118.0 . . ?
B10 B6 C2 98.5(5) . . ?
B10 B6 B11 58.5(4) . . ?
C2 B6 B11 55.8(4) . . ?
B10 B6 C1 98.8(5) . . ?
C2 B6 C1 53.6(3) . . ?
B11 B6 C1 98.8(5) . . ?
B10 B6 B5 58.2(4) . . ?
C2 B6 B5 97.4(5) . . ?
B11 B6 B5 103.3(5) . . ?
C1 B6 B5 55.2(4) . . ?
B10 B6 Ir1 139.7(5) . . ?
C2 B6 Ir1 118.3(4) . . ?
B11 B6 Ir1 129.8(4) . . ?
C1 B6 Ir1 115.5(4) . . ?
B5 B6 Ir1 126.0(4) . . ?
C2 B7 B12 104.0(6) . . ?
C2 B7 B8 105.0(6) . . ?
B12 B7 B8 60.5(6) . . ?
C2 B7 B3 59.9(5) . . ?
B12 B7 B3 108.6(7) . . ?
B8 B7 B3 59.8(5) . . ?
C2 B7 B11 57.8(4) . . ?
B12 B7 B11 60.1(5) . . ?
B8 B7 B11 108.6(7) . . ?
B3 B7 B11 108.8(6) . . ?
C2 B7 H7 125.0 . . ?
B12 B7 H7 122.4 . . ?
B8 B7 H7 122.0 . . ?
B3 B7 H7 120.7 . . ?
B11 B7 H7 121.4 . . ?
B3 B8 B7 60.2(5) . . ?
B3 B8 B4 60.1(5) . . ?
B7 B8 B4 107.4(6) . . ?
B3 B8 B12 108.0(6) . . ?
B7 B8 B12 59.5(5) . . ?
B4 B8 B12 107.2(6) . . ?
B3 B8 B9 107.7(6) . . ?
B7 B8 B9 107.2(6) . . ?
B4 B8 B9 59.3(5) . . ?
B12 B8 B9 59.9(5) . . ?
B3 B8 H8 121.4 . . ?
B7 B8 H8 122.2 . . ?
B4 B8 H8 122.3 . . ?
B12 B8 H8 122.0 . . ?
B9 B8 H8 122.2 . . ?
B4 B9 B5 60.8(5) . . ?
B4 B9 B12 108.0(7) . . ?
B5 B9 B12 107.4(6) . . ?
B4 B9 B10 108.4(6) . . ?
B5 B9 B10 59.4(4) . . ?
B12 B9 B10 60.0(5) . . ?
B4 B9 B8 60.2(5) . . ?
B5 B9 B8 108.6(6) . . ?
B12 B9 B8 60.0(5) . . ?
B10 B9 B8 108.4(6) . . ?
B4 B9 H9 121.2 . . ?
B5 B9 H9 121.7 . . ?
B12 B9 H9 122.1 . . ?
B10 B9 H9 121.7 . . ?
B8 B9 H9 121.3 . . ?
B5 B10 B11 107.8(5) . . ?
B5 B10 B12 107.9(6) . . ?
B11 B10 B12 60.5(5) . . ?
B5 B10 B9 60.0(4) . . ?
B11 B10 B9 108.4(6) . . ?
B12 B10 B9 60.0(5) . . ?
B5 B10 B6 61.6(4) . . ?
B11 B10 B6 61.0(4) . . ?
B12 B10 B6 111.4(6) . . ?
B9 B10 B6 111.6(5) . . ?
B5 B10 H10 122.1 . . ?
B11 B10 H10 121.9 . . ?
B12 B10 H10 120.9 . . ?
B9 B10 H10 120.9 . . ?
B6 B10 H10 118.6 . . ?
C2 B11 B10 104.5(5) . . ?
C2 B11 B12 103.3(6) . . ?
B10 B11 B12 60.2(5) . . ?
C2 B11 B7 57.9(5) . . ?
B10 B11 B7 107.4(6) . . ?
B12 B11 B7 59.0(5) . . ?
C2 B11 B6 62.1(4) . . ?
B10 B11 B6 60.5(4) . . ?
B12 B11 B6 110.8(6) . . ?
B7 B11 B6 111.8(5) . . ?
C2 B11 H11 125.1 . . ?
B10 B11 H11 123.0 . . ?
B12 B11 H11 122.6 . . ?
B7 B11 H11 121.3 . . ?
B6 B11 H11 117.8 . . ?
B7 B12 B10 108.1(6) . . ?
B7 B12 B9 107.6(6) . . ?
B10 B12 B9 60.0(5) . . ?
B7 B12 B8 59.9(6) . . ?
B10 B12 B8 108.5(6) . . ?
B9 B12 B8 60.1(5) . . ?
B7 B12 B11 60.9(5) . . ?
B10 B12 B11 59.2(5) . . ?
B9 B12 B11 107.4(6) . . ?
B8 B12 B11 108.8(6) . . ?
B7 B12 H12 121.6 . . ?
B10 B12 H12 121.8 . . ?
B9 B12 H12 122.1 . . ?
B8 B12 H12 121.2 . . ?
B11 B12 H12 121.6 . . ?
C1 C3 S1 119.1(5) . . ?
C1 C3 S2 117.4(5) . . ?
S1 C3 S2 123.5(4) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C9 107.1(7) . . ?
C6 C5 C10 127.3(10) . . ?
C9 C5 C10 125.4(10) . . ?
C6 C5 Ir1 71.9(4) . . ?
C9 C5 Ir1 73.1(4) . . ?
C10 C5 Ir1 124.7(6) . . ?
C5 C6 C7 108.7(7) . . ?
C5 C6 C11 125.6(10) . . ?
C7 C6 C11 125.4(11) . . ?
C5 C6 Ir1 71.4(4) . . ?
C7 C6 Ir1 68.6(4) . . ?
C11 C6 Ir1 130.2(6) . . ?
C6 C7 C8 107.1(7) . . ?
C6 C7 C12 125.6(11) . . ?
C8 C7 C12 126.5(11) . . ?
C6 C7 Ir1 73.8(4) . . ?
C8 C7 Ir1 74.1(5) . . ?
C12 C7 Ir1 125.6(6) . . ?
C9 C8 C7 108.3(7) . . ?
C9 C8 C13 127.8(12) . . ?
C7 C8 C13 123.9(11) . . ?
C9 C8 Ir1 73.5(5) . . ?
C7 C8 Ir1 67.4(4) . . ?
C13 C8 Ir1 125.0(8) . . ?
C8 C9 C5 108.4(8) . . ?
C8 C9 C14 127.7(11) . . ?
C5 C9 C14 123.9(11) . . ?
C8 C9 Ir1 71.2(5) . . ?
C5 C9 Ir1 69.0(4) . . ?
C14 C9 Ir1 124.0(7) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
B16 Ir2 C19 102.2(3) . . ?
B16 Ir2 C23 100.3(3) . . ?
C19 Ir2 C23 37.9(4) . . ?
B16 Ir2 C20 134.1(3) . . ?
C19 Ir2 C20 37.5(3) . . ?
C23 Ir2 C20 62.5(4) . . ?
B16 Ir2 C22 129.9(4) . . ?
C19 Ir2 C22 62.7(3) . . ?
C23 Ir2 C22 37.4(4) . . ?
C20 Ir2 C22 61.9(4) . . ?
B16 Ir2 S3 84.8(2) . . ?
C19 Ir2 S3 115.4(3) . . ?
C23 Ir2 S3 153.2(3) . . ?
C20 Ir2 S3 95.0(2) . . ?
C22 Ir2 S3 145.3(4) . . ?
B16 Ir2 C21 161.7(3) . . ?
C19 Ir2 C21 61.7(3) . . ?
C23 Ir2 C21 61.8(4) . . ?
C20 Ir2 C21 36.4(3) . . ?
C22 Ir2 C21 36.8(4) . . ?
S3 Ir2 C21 109.4(3) . . ?
B16 Ir2 Cl2 91.4(2) . . ?
C19 Ir2 Cl2 152.1(2) . . ?
C23 Ir2 Cl2 116.1(3) . . ?
C20 Ir2 Cl2 134.5(3) . . ?
C22 Ir2 Cl2 89.8(3) . . ?
S3 Ir2 Cl2 89.81(9) . . ?
C21 Ir2 Cl2 99.8(2) . . ?
C17 S3 Ir2 110.6(3) . . ?
C17 S4 C18 102.9(4) . . ?
C16 B13 C15 56.3(5) . . ?
C16 B13 B18 104.3(8) . . ?
C15 B13 B18 105.2(8) . . ?
C16 B13 B17 58.3(6) . . ?
C15 B13 B17 103.8(7) . . ?
B18 B13 B17 59.7(8) . . ?
C16 B13 B14 103.8(7) . . ?
C15 B13 B14 58.1(6) . . ?
B18 B13 B14 61.5(8) . . ?
B17 B13 B14 108.3(9) . . ?
C16 B13 H13 125.4 . . ?
C15 B13 H13 125.1 . . ?
B18 B13 H13 122.3 . . ?
B17 B13 H13 122.5 . . ?
B14 B13 H13 121.9 . . ?
C15 B14 B13 60.0(5) . . ?
C15 B14 B19 103.8(8) . . ?
B13 B14 B19 107.4(10) . . ?
C15 B14 B18 104.2(9) . . ?
B13 B14 B18 58.4(7) . . ?
B19 B14 B18 60.7(8) . . ?
C15 B14 B15 57.4(5) . . ?
B13 B14 B15 107.9(7) . . ?
B19 B14 B15 60.1(6) . . ?
B18 B14 B15 108.2(9) . . ?
C15 B14 H14 125.1 . . ?
B13 B14 H14 121.6 . . ?
B19 B14 H14 122.5 . . ?
B18 B14 H14 122.6 . . ?
B15 B14 H14 121.7 . . ?
C15 B15 B20 104.9(7) . . ?
C15 B15 B19 104.2(7) . . ?
B20 B15 B19 60.4(7) . . ?
C15 B15 B14 58.6(5) . . ?
B20 B15 B14 108.1(8) . . ?
B19 B15 B14 59.5(7) . . ?
C15 B15 B16 62.0(5) . . ?
B20 B15 B16 59.3(5) . . ?
B19 B15 B16 109.7(8) . . ?
B14 B15 B16 111.7(7) . . ?
C15 B15 H15 124.3 . . ?
B20 B15 H15 122.9 . . ?
B19 B15 H15 122.5 . . ?
B14 B15 H15 120.8 . . ?
B16 B15 H15 118.9 . . ?
C16 B16 B20 99.7(6) . . ?
C16 B16 C15 53.9(4) . . ?
B20 B16 C15 99.3(6) . . ?
C16 B16 B21 56.0(5) . . ?
B20 B16 B21 59.5(6) . . ?
C15 B16 B21 99.4(6) . . ?
C16 B16 B15 98.0(6) . . ?
B20 B16 B15 58.9(6) . . ?
C15 B16 B15 54.9(4) . . ?
B21 B16 B15 104.7(7) . . ?
C16 B16 Ir2 118.3(5) . . ?
B20 B16 Ir2 139.0(6) . . ?
C15 B16 Ir2 114.9(5) . . ?
B21 B16 Ir2 130.1(6) . . ?
B15 B16 Ir2 124.4(6) . . ?
C16 B17 B18 106.0(10) . . ?
C16 B17 B13 60.2(6) . . ?
B18 B17 B13 60.0(8) . . ?
C16 B17 B22 104.4(8) . . ?
B18 B17 B22 60.6(9) . . ?
B13 B17 B22 108.3(11) . . ?
C16 B17 B21 58.3(6) . . ?
B18 B17 B21 110.6(10) . . ?
B13 B17 B21 110.0(8) . . ?
B22 B17 B21 61.0(7) . . ?
C16 B17 H17 124.7 . . ?
B18 B17 H17 121.2 . . ?
B13 B17 H17 120.6 . . ?
B22 B17 H17 122.5 . . ?
B21 B17 H17 120.0 . . ?
B17 B18 B13 60.4(8) . . ?
B17 B18 B22 61.0(9) . . ?
B13 B18 B22 108.9(9) . . ?
B17 B18 B14 107.7(8) . . ?
B13 B18 B14 60.1(7) . . ?
B22 B18 B14 106.6(9) . . ?
B17 B18 B19 107.3(10) . . ?
B13 B18 B19 107.6(9) . . ?
B22 B18 B19 58.6(9) . . ?
B14 B18 B19 59.2(8) . . ?
B17 B18 H18 121.4 . . ?
B13 B18 H18 121.1 . . ?
B22 B18 H18 121.9 . . ?
B14 B18 H18 122.5 . . ?
B19 B18 H18 122.8 . . ?
B22 B19 B14 108.3(9) . . ?
B22 B19 B15 107.9(8) . . ?
B14 B19 B15 60.4(6) . . ?
B22 B19 B20 60.1(8) . . ?
B14 B19 B20 108.2(7) . . ?
B15 B19 B20 59.6(6) . . ?
B22 B19 B18 59.8(9) . . ?
B14 B19 B18 60.1(8) . . ?
B15 B19 B18 108.0(8) . . ?
B20 B19 B18 107.7(10) . . ?
B22 B19 H19 121.7 . . ?
B14 B19 H19 121.3 . . ?
B15 B19 H19 121.8 . . ?
B20 B19 H19 121.9 . . ?
B18 B19 H19 121.9 . . ?
B22 B20 B15 107.0(9) . . ?
B22 B20 B16 111.3(8) . . ?
B15 B20 B16 61.8(5) . . ?
B22 B20 B21 60.9(8) . . ?
B15 B20 B21 108.1(7) . . ?
B16 B20 B21 61.1(5) . . ?
B22 B20 B19 58.7(9) . . ?
B15 B20 B19 60.0(7) . . ?
B16 B20 B19 111.3(7) . . ?
B21 B20 B19 107.8(8) . . ?
B22 B20 H20 121.6 . . ?
B15 B20 H20 122.1 . . ?
B16 B20 H20 118.5 . . ?
B21 B20 H20 121.7 . . ?
B19 B20 H20 121.6 . . ?
C16 B21 B17 58.0(6) . . ?
C16 B21 B20 103.2(8) . . ?
B17 B21 B20 106.5(9) . . ?
C16 B21 B22 102.9(9) . . ?
B17 B21 B22 59.3(8) . . ?
B20 B21 B22 59.2(7) . . ?
C16 B21 B16 61.0(5) . . ?
B17 B21 B16 110.4(8) . . ?
B20 B21 B16 59.4(6) . . ?
B22 B21 B16 108.5(9) . . ?
C16 B21 H21 125.4 . . ?
B17 B21 H21 121.4 . . ?
B20 B21 H21 124.0 . . ?
B22 B21 H21 123.3 . . ?
B16 B21 H21 119.5 . . ?
B19 B22 B18 61.6(9) . . ?
B19 B22 B20 61.2(8) . . ?
B18 B22 B20 110.0(11) . . ?
B19 B22 B17 107.7(11) . . ?
B18 B22 B17 58.4(9) . . ?
B20 B22 B17 107.5(8) . . ?
B19 B22 B21 109.1(9) . . ?
B18 B22 B21 107.8(9) . . ?
B20 B22 B21 59.9(7) . . ?
B17 B22 B21 59.7(7) . . ?
B19 B22 H22 120.5 . . ?
B18 B22 H22 121.2 . . ?
B20 B22 H22 120.9 . . ?
B17 B22 H22 123.1 . . ?
B21 B22 H22 121.7 . . ?
C17 C15 C16 117.4(6) . . ?
C17 C15 B15 118.5(7) . . ?
C16 C15 B15 111.0(6) . . ?
C17 C15 B14 123.6(7) . . ?
C16 C15 B14 110.8(7) . . ?
B15 C15 B14 64.1(6) . . ?
C17 C15 B13 120.3(6) . . ?
C16 C15 B13 61.4(6) . . ?
B15 C15 B13 114.9(7) . . ?
B14 C15 B13 61.9(6) . . ?
C17 C15 B16 110.2(6) . . ?
C16 C15 B16 62.2(5) . . ?
B15 C15 B16 63.1(5) . . ?
B14 C15 B16 117.2(6) . . ?
B13 C15 B16 116.3(7) . . ?
C15 C16 B17 111.2(8) . . ?
C15 C16 B21 112.7(7) . . ?
B17 C16 B21 63.7(7) . . ?
C15 C16 B13 62.3(6) . . ?
B17 C16 B13 61.5(7) . . ?
B21 C16 B13 115.7(7) . . ?
C15 C16 B16 63.8(5) . . ?
B17 C16 B16 116.8(7) . . ?
B21 C16 B16 63.0(5) . . ?
B13 C16 B16 118.5(7) . . ?
C15 C16 H16 121(5) . . ?
B17 C16 H16 117(5) . . ?
B21 C16 H16 117(5) . . ?
B13 C16 H16 116(5) . . ?
B16 C16 H16 116(5) . . ?
C15 C17 S3 119.1(5) . . ?
C15 C17 S4 116.5(6) . . ?
S3 C17 S4 124.3(5) . . ?
S4 C18 H18A 109.5 . . ?
S4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C23 108.3(8) . . ?
C20 C19 C24 126.7(10) . . ?
C23 C19 C24 124.4(10) . . ?
C20 C19 Ir2 73.3(4) . . ?
C23 C19 Ir2 72.0(5) . . ?
C24 C19 Ir2 127.9(6) . . ?
C21 C20 C19 107.8(8) . . ?
C21 C20 C25 127.1(11) . . ?
C19 C20 C25 125.0(10) . . ?
C21 C20 Ir2 73.0(5) . . ?
C19 C20 Ir2 69.2(5) . . ?
C25 C20 Ir2 126.2(7) . . ?
C20 C21 C22 108.9(8) . . ?
C20 C21 C26 122.9(12) . . ?
C22 C21 C26 128.1(12) . . ?
C20 C21 Ir2 70.7(5) . . ?
C22 C21 Ir2 70.6(5) . . ?
C26 C21 Ir2 125.7(7) . . ?
C21 C22 C23 107.3(8) . . ?
C21 C22 C27 124.4(13) . . ?
C23 C22 C27 128.2(14) . . ?
C21 C22 Ir2 72.6(5) . . ?
C23 C22 Ir2 70.0(5) . . ?
C27 C22 Ir2 125.4(8) . . ?
C19 C23 C22 107.6(9) . . ?
C19 C23 C28 126.1(12) . . ?
C22 C23 C28 125.9(12) . . ?
C19 C23 Ir2 70.1(4) . . ?
C22 C23 Ir2 72.6(5) . . ?
C28 C23 Ir2 127.9(8) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B11 -138.9(6) . . . . ?
B5 C1 C2 B11 1.4(7) . . . . ?
B4 C1 C2 B11 69.8(7) . . . . ?
B3 C1 C2 B11 109.3(7) . . . . ?
B6 C1 C2 B11 -40.6(5) . . . . ?
C3 C1 C2 B7 151.1(6) . . . . ?
B5 C1 C2 B7 -68.6(7) . . . . ?
B4 C1 C2 B7 -0.3(7) . . . . ?
B3 C1 C2 B7 39.2(6) . . . . ?
B6 C1 C2 B7 -110.6(6) . . . . ?
C3 C1 C2 B3 111.9(7) . . . . ?
B5 C1 C2 B3 -107.8(6) . . . . ?
B4 C1 C2 B3 -39.5(6) . . . . ?
B6 C1 C2 B3 -149.9(5) . . . . ?
C3 C1 C2 B6 -98.3(6) . . . . ?
B5 C1 C2 B6 42.0(5) . . . . ?
B4 C1 C2 B6 110.4(5) . . . . ?
B3 C1 C2 B6 149.9(5) . . . . ?
B11 C2 B3 C1 -102.0(6) . . . . ?
B7 C2 B3 C1 -138.6(6) . . . . ?
B6 C2 B3 C1 -30.8(5) . . . . ?
C1 C2 B3 B8 98.1(6) . . . . ?
B11 C2 B3 B8 -3.9(8) . . . . ?
B7 C2 B3 B8 -40.5(6) . . . . ?
B6 C2 B3 B8 67.3(7) . . . . ?
C1 C2 B3 B4 36.1(5) . . . . ?
B11 C2 B3 B4 -65.9(7) . . . . ?
B7 C2 B3 B4 -102.6(7) . . . . ?
B6 C2 B3 B4 5.2(8) . . . . ?
C1 C2 B3 B7 138.6(6) . . . . ?
B11 C2 B3 B7 36.6(6) . . . . ?
B6 C2 B3 B7 107.8(7) . . . . ?
C3 C1 B3 C2 -108.4(6) . . . . ?
B5 C1 B3 C2 100.6(6) . . . . ?
B4 C1 B3 C2 137.4(6) . . . . ?
B6 C1 B3 C2 30.2(5) . . . . ?
C3 C1 B3 B8 154.7(6) . . . . ?
C2 C1 B3 B8 -96.9(6) . . . . ?
B5 C1 B3 B8 3.8(7) . . . . ?
B4 C1 B3 B8 40.6(5) . . . . ?
B6 C1 B3 B8 -66.7(7) . . . . ?
C3 C1 B3 B4 114.2(6) . . . . ?
C2 C1 B3 B4 -137.4(6) . . . . ?
B5 C1 B3 B4 -36.8(5) . . . . ?
B6 C1 B3 B4 -107.3(6) . . . . ?
C3 C1 B3 B7 -143.4(6) . . . . ?
C2 C1 B3 B7 -35.0(5) . . . . ?
B5 C1 B3 B7 65.7(7) . . . . ?
B4 C1 B3 B7 102.5(7) . . . . ?
B6 C1 B3 B7 -4.8(8) . . . . ?
C3 C1 B4 B9 146.3(6) . . . . ?
C2 C1 B4 B9 -63.9(7) . . . . ?
B5 C1 B4 B9 39.3(5) . . . . ?
B3 C1 B4 B9 -103.3(6) . . . . ?
B6 C1 B4 B9 4.9(7) . . . . ?
C3 C1 B4 B3 -110.4(7) . . . . ?
C2 C1 B4 B3 39.4(5) . . . . ?
B5 C1 B4 B3 142.6(6) . . . . ?
B6 C1 B4 B3 108.2(6) . . . . ?
C3 C1 B4 B8 -151.0(6) . . . . ?
C2 C1 B4 B8 -1.2(7) . . . . ?
B5 C1 B4 B8 102.0(6) . . . . ?
B3 C1 B4 B8 -40.5(6) . . . . ?
B6 C1 B4 B8 67.7(7) . . . . ?
C3 C1 B4 B5 107.0(7) . . . . ?
C2 C1 B4 B5 -103.2(5) . . . . ?
B3 C1 B4 B5 -142.6(6) . . . . ?
B6 C1 B4 B5 -34.3(5) . . . . ?
C2 B3 B4 C1 -35.2(5) . . . . ?
B8 B3 B4 C1 -133.4(6) . . . . ?
B7 B3 B4 C1 -94.9(6) . . . . ?
C2 B3 B4 B9 60.9(7) . . . . ?
C1 B3 B4 B9 96.1(6) . . . . ?
B8 B3 B4 B9 -37.3(6) . . . . ?
B7 B3 B4 B9 1.2(8) . . . . ?
C2 B3 B4 B8 98.2(6) . . . . ?
C1 B3 B4 B8 133.4(6) . . . . ?
B7 B3 B4 B8 38.5(6) . . . . ?
C2 B3 B4 B5 -2.4(7) . . . . ?
C1 B3 B4 B5 32.7(5) . . . . ?
B8 B3 B4 B5 -100.7(6) . . . . ?
B7 B3 B4 B5 -62.2(7) . . . . ?
C3 C1 B5 B10 141.9(6) . . . . ?
C2 C1 B5 B10 1.0(7) . . . . ?
B4 C1 B5 B10 -102.2(6) . . . . ?
B3 C1 B5 B10 -66.0(6) . . . . ?
B6 C1 B5 B10 43.2(5) . . . . ?
C3 C1 B5 B9 -155.1(6) . . . . ?
C2 C1 B5 B9 64.0(6) . . . . ?
B4 C1 B5 B9 -39.2(5) . . . . ?
B3 C1 B5 B9 -3.0(7) . . . . ?
B6 C1 B5 B9 106.2(5) . . . . ?
C3 C1 B5 B4 -115.9(6) . . . . ?
C2 C1 B5 B4 103.2(6) . . . . ?
B3 C1 B5 B4 36.1(5) . . . . ?
B6 C1 B5 B4 145.4(5) . . . . ?
C3 C1 B5 B6 98.8(6) . . . . ?
C2 C1 B5 B6 -42.1(5) . . . . ?
B4 C1 B5 B6 -145.4(5) . . . . ?
B3 C1 B5 B6 -109.2(5) . . . . ?
B9 B4 B5 C1 -134.7(6) . . . . ?
B3 B4 B5 C1 -33.7(5) . . . . ?
B8 B4 B5 C1 -96.9(6) . . . . ?
C1 B4 B5 B10 97.5(5) . . . . ?
B9 B4 B5 B10 -37.3(5) . . . . ?
B3 B4 B5 B10 63.8(7) . . . . ?
B8 B4 B5 B10 0.6(7) . . . . ?
C1 B4 B5 B9 134.7(6) . . . . ?
B3 B4 B5 B9 101.1(7) . . . . ?
B8 B4 B5 B9 37.9(6) . . . . ?
C1 B4 B5 B6 33.0(5) . . . . ?
B9 B4 B5 B6 -101.8(6) . . . . ?
B3 B4 B5 B6 -0.7(7) . . . . ?
B8 B4 B5 B6 -63.9(7) . . . . ?
C1 C2 B6 B10 -94.7(5) . . . . ?
B11 C2 B6 B10 42.2(5) . . . . ?
B7 C2 B6 B10 7.8(7) . . . . ?
B3 C2 B6 B10 -64.2(7) . . . . ?
C1 C2 B6 B11 -136.9(6) . . . . ?
B7 C2 B6 B11 -34.5(6) . . . . ?
B3 C2 B6 B11 -106.5(7) . . . . ?
B11 C2 B6 C1 136.9(6) . . . . ?
B7 C2 B6 C1 102.5(6) . . . . ?
B3 C2 B6 C1 30.5(5) . . . . ?
C1 C2 B6 B5 -35.9(4) . . . . ?
B11 C2 B6 B5 101.0(5) . . . . ?
B7 C2 B6 B5 66.6(6) . . . . ?
B3 C2 B6 B5 -5.4(7) . . . . ?
C1 C2 B6 Ir1 102.2(5) . . . . ?
B11 C2 B6 Ir1 -120.9(5) . . . . ?
B7 C2 B6 Ir1 -155.4(5) . . . . ?
B3 C2 B6 Ir1 132.6(5) . . . . ?
C3 C1 B6 B10 -152.6(5) . . . . ?
C2 C1 B6 B10 94.1(5) . . . . ?
B5 C1 B6 B10 -40.8(5) . . . . ?
B4 C1 B6 B10 -6.1(7) . . . . ?
B3 C1 B6 B10 64.4(6) . . . . ?
C3 C1 B6 C2 113.3(6) . . . . ?
B5 C1 B6 C2 -134.9(5) . . . . ?
B4 C1 B6 C2 -100.2(6) . . . . ?
B3 C1 B6 C2 -29.8(5) . . . . ?
C3 C1 B6 B11 148.1(5) . . . . ?
C2 C1 B6 B11 34.8(5) . . . . ?
B5 C1 B6 B11 -100.1(5) . . . . ?
B4 C1 B6 B11 -65.4(6) . . . . ?
B3 C1 B6 B11 5.1(7) . . . . ?
C3 C1 B6 B5 -111.8(5) . . . . ?
C2 C1 B6 B5 134.9(5) . . . . ?
B4 C1 B6 B5 34.7(5) . . . . ?
B3 C1 B6 B5 105.2(6) . . . . ?
C3 C1 B6 Ir1 5.8(6) . . . . ?
C2 C1 B6 Ir1 -107.5(5) . . . . ?
B5 C1 B6 Ir1 117.5(5) . . . . ?
B4 C1 B6 Ir1 152.2(5) . . . . ?
B3 C1 B6 Ir1 -137.3(5) . . . . ?
C1 B5 B6 B10 130.6(5) . . . . ?
B9 B5 B6 B10 34.5(6) . . . . ?
B4 B5 B6 B10 98.8(6) . . . . ?
C1 B5 B6 C2 35.1(4) . . . . ?
B10 B5 B6 C2 -95.5(5) . . . . ?
B9 B5 B6 C2 -61.0(6) . . . . ?
B4 B5 B6 C2 3.4(6) . . . . ?
C1 B5 B6 B11 91.6(5) . . . . ?
B10 B5 B6 B11 -39.0(5) . . . . ?
B9 B5 B6 B11 -4.5(7) . . . . ?
B4 B5 B6 B11 59.8(6) . . . . ?
B10 B5 B6 C1 -130.6(5) . . . . ?
B9 B5 B6 C1 -96.1(6) . . . . ?
B4 B5 B6 C1 -31.7(5) . . . . ?
C1 B5 B6 Ir1 -98.2(5) . . . . ?
B10 B5 B6 Ir1 131.2(6) . . . . ?
B9 B5 B6 Ir1 165.7(5) . . . . ?
B4 B5 B6 Ir1 -129.9(5) . . . . ?
C1 C2 B7 B12 64.3(7) . . . . ?
B11 C2 B7 B12 -40.1(6) . . . . ?
B3 C2 B7 B12 103.5(7) . . . . ?
B6 C2 B7 B12 -6.3(8) . . . . ?
C1 C2 B7 B8 1.6(8) . . . . ?
B11 C2 B7 B8 -102.8(7) . . . . ?
B3 C2 B7 B8 40.8(6) . . . . ?
B6 C2 B7 B8 -69.1(7) . . . . ?
C1 C2 B7 B3 -39.2(6) . . . . ?
B11 C2 B7 B3 -143.6(6) . . . . ?
B6 C2 B7 B3 -109.9(6) . . . . ?
C1 C2 B7 B11 104.4(6) . . . . ?
B3 C2 B7 B11 143.6(6) . . . . ?
B6 C2 B7 B11 33.7(6) . . . . ?
C1 B3 B7 C2 34.3(5) . . . . ?
B8 B3 B7 C2 133.1(6) . . . . ?
B4 B3 B7 C2 94.5(6) . . . . ?
C2 B3 B7 B12 -95.8(6) . . . . ?
C1 B3 B7 B12 -61.5(7) . . . . ?
B8 B3 B7 B12 37.3(6) . . . . ?
B4 B3 B7 B12 -1.3(8) . . . . ?
C2 B3 B7 B8 -133.1(6) . . . . ?
C1 B3 B7 B8 -98.9(6) . . . . ?
B4 B3 B7 B8 -38.6(6) . . . . ?
C2 B3 B7 B11 -32.0(6) . . . . ?
C1 B3 B7 B11 2.3(8) . . . . ?
B8 B3 B7 B11 101.1(7) . . . . ?
B4 B3 B7 B11 62.5(8) . . . . ?
C2 B3 B8 B7 39.3(5) . . . . ?
C1 B3 B8 B7 97.2(6) . . . . ?
B4 B3 B8 B7 136.7(6) . . . . ?
C2 B3 B8 B4 -97.3(6) . . . . ?
C1 B3 B8 B4 -39.5(5) . . . . ?
B7 B3 B8 B4 -136.7(6) . . . . ?
C2 B3 B8 B12 2.6(8) . . . . ?
C1 B3 B8 B12 60.5(8) . . . . ?
B4 B3 B8 B12 99.9(7) . . . . ?
B7 B3 B8 B12 -36.7(6) . . . . ?
C2 B3 B8 B9 -60.7(7) . . . . ?
C1 B3 B8 B9 -2.8(8) . . . . ?
B4 B3 B8 B9 36.6(6) . . . . ?
B7 B3 B8 B9 -100.0(7) . . . . ?
C2 B7 B8 B3 -40.8(6) . . . . ?
B12 B7 B8 B3 -138.7(6) . . . . ?
B11 B7 B8 B3 -101.3(7) . . . . ?
C2 B7 B8 B4 -2.2(9) . . . . ?
B12 B7 B8 B4 -100.1(7) . . . . ?
B3 B7 B8 B4 38.6(6) . . . . ?
B11 B7 B8 B4 -62.8(8) . . . . ?
C2 B7 B8 B12 97.9(6) . . . . ?
B3 B7 B8 B12 138.7(6) . . . . ?
B11 B7 B8 B12 37.4(6) . . . . ?
C2 B7 B8 B9 60.2(8) . . . . ?
B12 B7 B8 B9 -37.7(6) . . . . ?
B3 B7 B8 B9 101.0(7) . . . . ?
B11 B7 B8 B9 -0.3(8) . . . . ?
C1 B4 B8 B3 40.7(5) . . . . ?
B9 B4 B8 B3 138.6(6) . . . . ?
B5 B4 B8 B3 101.1(6) . . . . ?
C1 B4 B8 B7 2.1(8) . . . . ?
B9 B4 B8 B7 100.0(7) . . . . ?
B3 B4 B8 B7 -38.6(6) . . . . ?
B5 B4 B8 B7 62.5(8) . . . . ?
C1 B4 B8 B12 -60.5(8) . . . . ?
B9 B4 B8 B12 37.4(6) . . . . ?
B3 B4 B8 B12 -101.3(7) . . . . ?
B5 B4 B8 B12 -0.2(8) . . . . ?
C1 B4 B8 B9 -97.9(6) . . . . ?
B3 B4 B8 B9 -138.6(6) . . . . ?
B5 B4 B8 B9 -37.5(6) . . . . ?
C1 B4 B9 B5 -38.2(5) . . . . ?
B3 B4 B9 B5 -101.0(6) . . . . ?
B8 B4 B9 B5 -137.9(6) . . . . ?
C1 B4 B9 B12 62.1(7) . . . . ?
B3 B4 B9 B12 -0.7(8) . . . . ?
B8 B4 B9 B12 -37.6(6) . . . . ?
B5 B4 B9 B12 100.3(6) . . . . ?
C1 B4 B9 B10 -1.4(8) . . . . ?
B3 B4 B9 B10 -64.1(8) . . . . ?
B8 B4 B9 B10 -101.1(7) . . . . ?
B5 B4 B9 B10 36.8(5) . . . . ?
C1 B4 B9 B8 99.7(6) . . . . ?
B3 B4 B9 B8 37.0(6) . . . . ?
B5 B4 B9 B8 137.9(6) . . . . ?
C1 B5 B9 B4 38.9(5) . . . . ?
B10 B5 B9 B4 138.7(6) . . . . ?
B6 B5 B9 B4 104.4(6) . . . . ?
C1 B5 B9 B12 -62.4(7) . . . . ?
B10 B5 B9 B12 37.4(6) . . . . ?
B4 B5 B9 B12 -101.3(7) . . . . ?
B6 B5 B9 B12 3.0(8) . . . . ?
C1 B5 B9 B10 -99.8(5) . . . . ?
B4 B5 B9 B10 -138.7(6) . . . . ?
B6 B5 B9 B10 -34.3(5) . . . . ?
C1 B5 B9 B8 1.0(7) . . . . ?
B10 B5 B9 B8 100.8(7) . . . . ?
B4 B5 B9 B8 -37.9(6) . . . . ?
B6 B5 B9 B8 66.5(7) . . . . ?
B3 B8 B9 B4 -37.0(6) . . . . ?
B7 B8 B9 B4 -100.4(7) . . . . ?
B12 B8 B9 B4 -137.9(6) . . . . ?
B3 B8 B9 B5 1.2(8) . . . . ?
B7 B8 B9 B5 -62.2(8) . . . . ?
B4 B8 B9 B5 38.1(5) . . . . ?
B12 B8 B9 B5 -99.8(6) . . . . ?
B3 B8 B9 B12 101.0(7) . . . . ?
B7 B8 B9 B12 37.6(6) . . . . ?
B4 B8 B9 B12 137.9(6) . . . . ?
B3 B8 B9 B10 64.2(7) . . . . ?
B7 B8 B9 B10 0.8(8) . . . . ?
B4 B8 B9 B10 101.1(6) . . . . ?
B12 B8 B9 B10 -36.8(6) . . . . ?
C1 B5 B10 B11 -3.0(7) . . . . ?
B9 B5 B10 B11 -101.4(6) . . . . ?
B4 B5 B10 B11 -64.6(6) . . . . ?
B6 B5 B10 B11 41.3(5) . . . . ?
C1 B5 B10 B12 60.9(7) . . . . ?
B9 B5 B10 B12 -37.5(6) . . . . ?
B4 B5 B10 B12 -0.7(7) . . . . ?
B6 B5 B10 B12 105.2(6) . . . . ?
C1 B5 B10 B9 98.4(6) . . . . ?
B4 B5 B10 B9 36.7(6) . . . . ?
B6 B5 B10 B9 142.6(6) . . . . ?
C1 B5 B10 B6 -44.3(5) . . . . ?
B9 B5 B10 B6 -142.6(6) . . . . ?
B4 B5 B10 B6 -105.9(5) . . . . ?
B4 B9 B10 B5 -37.4(6) . . . . ?
B12 B9 B10 B5 -138.0(6) . . . . ?
B8 B9 B10 B5 -101.2(6) . . . . ?
B4 B9 B10 B11 62.9(7) . . . . ?
B5 B9 B10 B11 100.3(6) . . . . ?
B12 B9 B10 B11 -37.7(6) . . . . ?
B8 B9 B10 B11 -0.9(8) . . . . ?
B4 B9 B10 B12 100.6(7) . . . . ?
B5 B9 B10 B12 138.0(6) . . . . ?
B8 B9 B10 B12 36.8(6) . . . . ?
B4 B9 B10 B6 -2.4(8) . . . . ?
B5 B9 B10 B6 35.0(5) . . . . ?
B12 B9 B10 B6 -103.0(6) . . . . ?
B8 B9 B10 B6 -66.2(7) . . . . ?
C2 B6 B10 B5 93.5(5) . . . . ?
B11 B6 B10 B5 134.1(6) . . . . ?
C1 B6 B10 B5 39.2(4) . . . . ?
Ir1 B6 B10 B5 -109.8(7) . . . . ?
C2 B6 B10 B11 -40.6(4) . . . . ?
C1 B6 B10 B11 -94.9(5) . . . . ?
B5 B6 B10 B11 -134.1(6) . . . . ?
Ir1 B6 B10 B11 116.1(7) . . . . ?
C2 B6 B10 B12 -5.9(6) . . . . ?
B11 B6 B10 B12 34.7(5) . . . . ?
C1 B6 B10 B12 -60.3(6) . . . . ?
B5 B6 B10 B12 -99.4(6) . . . . ?
Ir1 B6 B10 B12 150.8(6) . . . . ?
C2 B6 B10 B9 59.1(6) . . . . ?
B11 B6 B10 B9 99.7(7) . . . . ?
C1 B6 B10 B9 4.8(7) . . . . ?
B5 B6 B10 B9 -34.4(6) . . . . ?
Ir1 B6 B10 B9 -144.2(6) . . . . ?
C1 C2 B11 B10 -3.2(7) . . . . ?
B7 C2 B11 B10 101.7(6) . . . . ?
B3 C2 B11 B10 65.7(7) . . . . ?
B6 C2 B11 B10 -44.4(5) . . . . ?
C1 C2 B11 B12 -65.5(7) . . . . ?
B7 C2 B11 B12 39.4(6) . . . . ?
B3 C2 B11 B12 3.4(8) . . . . ?
B6 C2 B11 B12 -106.7(6) . . . . ?
C1 C2 B11 B7 -104.9(6) . . . . ?
B3 C2 B11 B7 -36.0(6) . . . . ?
B6 C2 B11 B7 -146.1(6) . . . . ?
C1 C2 B11 B6 41.2(5) . . . . ?
B7 C2 B11 B6 146.1(6) . . . . ?
B3 C2 B11 B6 110.1(6) . . . . ?
B5 B10 B11 C2 3.8(7) . . . . ?
B12 B10 B11 C2 -97.2(6) . . . . ?
B9 B10 B11 C2 -59.7(7) . . . . ?
B6 B10 B11 C2 45.3(5) . . . . ?
B5 B10 B11 B12 101.0(6) . . . . ?
B9 B10 B11 B12 37.5(5) . . . . ?
B6 B10 B11 B12 142.5(6) . . . . ?
B5 B10 B11 B7 64.1(7) . . . . ?
B12 B10 B11 B7 -36.8(6) . . . . ?
B9 B10 B11 B7 0.7(7) . . . . ?
B6 B10 B11 B7 105.7(6) . . . . ?
B5 B10 B11 B6 -41.5(5) . . . . ?
B12 B10 B11 B6 -142.5(6) . . . . ?
B9 B10 B11 B6 -105.0(6) . . . . ?
B12 B7 B11 C2 133.9(6) . . . . ?
B8 B7 B11 C2 96.3(7) . . . . ?
B3 B7 B11 C2 32.8(6) . . . . ?
C2 B7 B11 B10 -96.5(6) . . . . ?
B12 B7 B11 B10 37.4(5) . . . . ?
B8 B7 B11 B10 -0.2(8) . . . . ?
B3 B7 B11 B10 -63.7(8) . . . . ?
C2 B7 B11 B12 -133.9(6) . . . . ?
B8 B7 B11 B12 -37.6(6) . . . . ?
B3 B7 B11 B12 -101.1(7) . . . . ?
C2 B7 B11 B6 -32.1(5) . . . . ?
B12 B7 B11 B6 101.8(6) . . . . ?
B8 B7 B11 B6 64.3(8) . . . . ?
B3 B7 B11 B6 0.7(9) . . . . ?
B10 B6 B11 C2 -128.8(5) . . . . ?
C1 B6 B11 C2 -33.8(4) . . . . ?
B5 B6 B11 C2 -90.0(5) . . . . ?
Ir1 B6 B11 C2 100.3(6) . . . . ?
C2 B6 B11 B10 128.8(5) . . . . ?
C1 B6 B11 B10 95.0(5) . . . . ?
B5 B6 B11 B10 38.8(5) . . . . ?
Ir1 B6 B11 B10 -130.9(6) . . . . ?
B10 B6 B11 B12 -34.4(6) . . . . ?
C2 B6 B11 B12 94.4(6) . . . . ?
C1 B6 B11 B12 60.6(6) . . . . ?
B5 B6 B11 B12 4.4(7) . . . . ?
Ir1 B6 B11 B12 -165.3(5) . . . . ?
B10 B6 B11 B7 -98.2(7) . . . . ?
C2 B6 B11 B7 30.6(6) . . . . ?
C1 B6 B11 B7 -3.2(7) . . . . ?
B5 B6 B11 B7 -59.4(7) . . . . ?
Ir1 B6 B11 B7 130.9(6) . . . . ?
C2 B7 B12 B10 1.8(8) . . . . ?
B8 B7 B12 B10 101.3(7) . . . . ?
B3 B7 B12 B10 64.3(8) . . . . ?
B11 B7 B12 B10 -37.1(5) . . . . ?
C2 B7 B12 B9 -61.6(7) . . . . ?
B8 B7 B12 B9 37.9(6) . . . . ?
B3 B7 B12 B9 0.9(8) . . . . ?
B11 B7 B12 B9 -100.5(6) . . . . ?
C2 B7 B12 B8 -99.5(6) . . . . ?
B3 B7 B12 B8 -37.0(6) . . . . ?
B11 B7 B12 B8 -138.4(6) . . . . ?
C2 B7 B12 B11 38.9(5) . . . . ?
B8 B7 B12 B11 138.4(6) . . . . ?
B3 B7 B12 B11 101.4(6) . . . . ?
B5 B10 B12 B7 -62.9(7) . . . . ?
B11 B10 B12 B7 37.8(6) . . . . ?
B9 B10 B12 B7 -100.4(7) . . . . ?
B6 B10 B12 B7 2.9(8) . . . . ?
B5 B10 B12 B9 37.5(6) . . . . ?
B11 B10 B12 B9 138.2(6) . . . . ?
B6 B10 B12 B9 103.3(6) . . . . ?
B5 B10 B12 B8 0.6(8) . . . . ?
B11 B10 B12 B8 101.3(7) . . . . ?
B9 B10 B12 B8 -36.9(6) . . . . ?
B6 B10 B12 B8 66.4(8) . . . . ?
B5 B10 B12 B11 -100.7(6) . . . . ?
B9 B10 B12 B11 -138.2(6) . . . . ?
B6 B10 B12 B11 -34.9(5) . . . . ?
B4 B9 B12 B7 -0.2(8) . . . . ?
B5 B9 B12 B7 64.0(8) . . . . ?
B10 B9 B12 B7 101.1(7) . . . . ?
B8 B9 B12 B7 -37.9(6) . . . . ?
B4 B9 B12 B10 -101.3(6) . . . . ?
B5 B9 B12 B10 -37.1(6) . . . . ?
B8 B9 B12 B10 -139.0(6) . . . . ?
B4 B9 B12 B8 37.7(6) . . . . ?
B5 B9 B12 B8 101.9(7) . . . . ?
B10 B9 B12 B8 139.0(6) . . . . ?
B4 B9 B12 B11 -64.4(8) . . . . ?
B5 B9 B12 B11 -0.2(8) . . . . ?
B10 B9 B12 B11 36.9(6) . . . . ?
B8 B9 B12 B11 -102.1(7) . . . . ?
B3 B8 B12 B7 37.0(6) . . . . ?
B4 B8 B12 B7 100.4(7) . . . . ?
B9 B8 B12 B7 137.5(6) . . . . ?
B3 B8 B12 B10 -63.6(8) . . . . ?
B7 B8 B12 B10 -100.6(7) . . . . ?
B4 B8 B12 B10 -0.3(9) . . . . ?
B9 B8 B12 B10 36.8(6) . . . . ?
B3 B8 B12 B9 -100.5(7) . . . . ?
B7 B8 B12 B9 -137.5(6) . . . . ?
B4 B8 B12 B9 -37.1(6) . . . . ?
B3 B8 B12 B11 -0.7(9) . . . . ?
B7 B8 B12 B11 -37.8(6) . . . . ?
B4 B8 B12 B11 62.6(8) . . . . ?
B9 B8 B12 B11 99.7(7) . . . . ?
C2 B11 B12 B7 -38.8(5) . . . . ?
B10 B11 B12 B7 -138.2(6) . . . . ?
B6 B11 B12 B7 -103.7(6) . . . . ?
C2 B11 B12 B10 99.3(6) . . . . ?
B7 B11 B12 B10 138.2(6) . . . . ?
B6 B11 B12 B10 34.5(5) . . . . ?
C2 B11 B12 B9 62.1(7) . . . . ?
B10 B11 B12 B9 -37.3(6) . . . . ?
B7 B11 B12 B9 100.9(7) . . . . ?
B6 B11 B12 B9 -2.8(8) . . . . ?
C2 B11 B12 B8 -1.5(8) . . . . ?
B10 B11 B12 B8 -100.8(7) . . . . ?
B7 B11 B12 B8 37.3(6) . . . . ?
B6 B11 B12 B8 -66.3(8) . . . . ?
C2 C1 C3 S1 67.6(7) . . . . ?
B5 C1 C3 S1 -69.8(6) . . . . ?
B4 C1 C3 S1 -145.0(5) . . . . ?
B3 C1 C3 S1 140.1(5) . . . . ?
B6 C1 C3 S1 -1.3(7) . . . . ?
C2 C1 C3 S2 -113.2(5) . . . . ?
B5 C1 C3 S2 109.4(5) . . . . ?
B4 C1 C3 S2 34.2(8) . . . . ?
B3 C1 C3 S2 -40.7(7) . . . . ?
B6 C1 C3 S2 177.9(4) . . . . ?
Ir1 S1 C3 C1 -3.1(5) . . . . ?
Ir1 S1 C3 S2 177.8(3) . . . . ?
C4 S2 C3 C1 -174.2(5) . . . . ?
C4 S2 C3 S1 5.0(6) . . . . ?
C9 C5 C6 C7 -6.5(8) . . . . ?
C10 C5 C6 C7 178.9(8) . . . . ?
Ir1 C5 C6 C7 58.6(5) . . . . ?
C9 C5 C6 C11 168.2(8) . . . . ?
C10 C5 C6 C11 -6.4(14) . . . . ?
Ir1 C5 C6 C11 -126.7(9) . . . . ?
C9 C5 C6 Ir1 -65.1(5) . . . . ?
C10 C5 C6 Ir1 120.3(9) . . . . ?
C5 C6 C7 C8 6.9(9) . . . . ?
C11 C6 C7 C8 -167.9(8) . . . . ?
Ir1 C6 C7 C8 67.2(5) . . . . ?
C5 C6 C7 C12 177.1(8) . . . . ?
C11 C6 C7 C12 2.3(14) . . . . ?
Ir1 C6 C7 C12 -122.6(9) . . . . ?
C5 C6 C7 Ir1 -60.3(5) . . . . ?
C11 C6 C7 Ir1 124.9(8) . . . . ?
C6 C7 C8 C9 -4.6(9) . . . . ?
C12 C7 C8 C9 -174.7(9) . . . . ?
Ir1 C7 C8 C9 62.5(6) . . . . ?
C6 C7 C8 C13 174.9(9) . . . . ?
C12 C7 C8 C13 4.9(15) . . . . ?
Ir1 C7 C8 C13 -118.0(10) . . . . ?
C6 C7 C8 Ir1 -67.1(5) . . . . ?
C12 C7 C8 Ir1 122.9(9) . . . . ?
C7 C8 C9 C5 0.6(9) . . . . ?
C13 C8 C9 C5 -178.9(10) . . . . ?
Ir1 C8 C9 C5 59.3(6) . . . . ?
C7 C8 C9 C14 -177.6(9) . . . . ?
C13 C8 C9 C14 2.9(17) . . . . ?
Ir1 C8 C9 C14 -118.9(10) . . . . ?
C7 C8 C9 Ir1 -58.7(6) . . . . ?
C13 C8 C9 Ir1 121.8(11) . . . . ?
C6 C5 C9 C8 3.6(9) . . . . ?
C10 C5 C9 C8 178.4(8) . . . . ?
Ir1 C5 C9 C8 -60.7(6) . . . . ?
C6 C5 C9 C14 -178.1(9) . . . . ?
C10 C5 C9 C14 -3.3(14) . . . . ?
Ir1 C5 C9 C14 117.6(9) . . . . ?
C6 C5 C9 Ir1 64.3(5) . . . . ?
C10 C5 C9 Ir1 -121.0(8) . . . . ?
C16 B13 B14 C15 -34.4(6) . . . . ?
B18 B13 B14 C15 -133.5(9) . . . . ?
B17 B13 B14 C15 -95.2(8) . . . . ?
C16 B13 B14 B19 61.7(9) . . . . ?
C15 B13 B14 B19 96.2(8) . . . . ?
B18 B13 B14 B19 -37.3(8) . . . . ?
B17 B13 B14 B19 1.0(10) . . . . ?
C16 B13 B14 B18 99.0(9) . . . . ?
C15 B13 B14 B18 133.5(9) . . . . ?
B17 B13 B14 B18 38.3(8) . . . . ?
C16 B13 B14 B15 -1.7(10) . . . . ?
C15 B13 B14 B15 32.8(7) . . . . ?
B18 B13 B14 B15 -100.7(10) . . . . ?
B17 B13 B14 B15 -62.4(10) . . . . ?
B13 B14 B15 C15 -33.8(7) . . . . ?
B19 B14 B15 C15 -134.0(9) . . . . ?
B18 B14 B15 C15 -95.6(8) . . . . ?
C15 B14 B15 B20 96.7(7) . . . . ?
B13 B14 B15 B20 62.9(9) . . . . ?
B19 B14 B15 B20 -37.3(8) . . . . ?
B18 B14 B15 B20 1.2(10) . . . . ?
C15 B14 B15 B19 134.0(9) . . . . ?
B13 B14 B15 B19 100.2(10) . . . . ?
B18 B14 B15 B19 38.5(9) . . . . ?
C15 B14 B15 B16 33.3(7) . . . . ?
B13 B14 B15 B16 -0.5(11) . . . . ?
B19 B14 B15 B16 -100.7(9) . . . . ?
B18 B14 B15 B16 -62.2(9) . . . . ?
C15 B15 B16 C16 34.4(5) . . . . ?
B20 B15 B16 C16 -96.5(7) . . . . ?
B19 B15 B16 C16 -61.7(7) . . . . ?
B14 B15 B16 C16 2.3(9) . . . . ?
C15 B15 B16 B20 130.9(7) . . . . ?
B19 B15 B16 B20 34.8(7) . . . . ?
B14 B15 B16 B20 98.8(9) . . . . ?
B20 B15 B16 C15 -130.9(7) . . . . ?
B19 B15 B16 C15 -96.1(8) . . . . ?
B14 B15 B16 C15 -32.1(7) . . . . ?
C15 B15 B16 B21 91.3(7) . . . . ?
B20 B15 B16 B21 -39.6(7) . . . . ?
B19 B15 B16 B21 -4.8(8) . . . . ?
B14 B15 B16 B21 59.2(9) . . . . ?
C15 B15 B16 Ir2 -98.2(6) . . . . ?
B20 B15 B16 Ir2 130.9(7) . . . . ?
B19 B15 B16 Ir2 165.7(6) . . . . ?
B14 B15 B16 Ir2 -130.3(7) . . . . ?
C15 B13 B17 C16 34.7(6) . . . . ?
B18 B13 B17 C16 134.3(9) . . . . ?
B14 B13 B17 C16 95.2(8) . . . . ?
C16 B13 B17 B18 -134.3(9) . . . . ?
C15 B13 B17 B18 -99.7(8) . . . . ?
B14 B13 B17 B18 -39.2(8) . . . . ?
C16 B13 B17 B22 -96.4(9) . . . . ?
C15 B13 B17 B22 -61.7(10) . . . . ?
B18 B13 B17 B22 38.0(9) . . . . ?
B14 B13 B17 B22 -1.2(11) . . . . ?
C16 B13 B17 B21 -31.5(8) . . . . ?
C15 B13 B17 B21 3.2(11) . . . . ?
B18 B13 B17 B21 102.9(10) . . . . ?
B14 B13 B17 B21 63.7(11) . . . . ?
C16 B17 B18 B13 -40.2(8) . . . . ?
B22 B17 B18 B13 -137.9(9) . . . . ?
B21 B17 B18 B13 -101.7(9) . . . . ?
C16 B17 B18 B22 97.7(9) . . . . ?
B13 B17 B18 B22 137.9(9) . . . . ?
B21 B17 B18 B22 36.2(9) . . . . ?
C16 B17 B18 B14 -1.8(12) . . . . ?
B13 B17 B18 B14 38.4(8) . . . . ?
B22 B17 B18 B14 -99.5(10) . . . . ?
B21 B17 B18 B14 -63.3(12) . . . . ?
C16 B17 B18 B19 60.6(12) . . . . ?
B13 B17 B18 B19 100.8(10) . . . . ?
B22 B17 B18 B19 -37.2(9) . . . . ?
B21 B17 B18 B19 -1.0(13) . . . . ?
C16 B13 B18 B17 38.9(8) . . . . ?
C15 B13 B18 B17 97.3(8) . . . . ?
B14 B13 B18 B17 137.0(9) . . . . ?
C16 B13 B18 B22 0.6(13) . . . . ?
C15 B13 B18 B22 59.0(13) . . . . ?
B17 B13 B18 B22 -38.3(10) . . . . ?
B14 B13 B18 B22 98.7(11) . . . . ?
C16 B13 B18 B14 -98.1(8) . . . . ?
C15 B13 B18 B14 -39.7(8) . . . . ?
B17 B13 B18 B14 -137.0(9) . . . . ?
C16 B13 B18 B19 -61.4(12) . . . . ?
C15 B13 B18 B19 -3.0(13) . . . . ?
B17 B13 B18 B19 -100.3(11) . . . . ?
B14 B13 B18 B19 36.7(9) . . . . ?
C15 B14 B18 B17 1.9(11) . . . . ?
B13 B14 B18 B17 -38.5(8) . . . . ?
B19 B14 B18 B17 100.0(11) . . . . ?
B15 B14 B18 B17 61.8(11) . . . . ?
C15 B14 B18 B13 40.4(7) . . . . ?
B19 B14 B18 B13 138.5(9) . . . . ?
B15 B14 B18 B13 100.3(8) . . . . ?
C15 B14 B18 B22 -62.2(11) . . . . ?
B13 B14 B18 B22 -102.7(10) . . . . ?
B19 B14 B18 B22 35.8(9) . . . . ?
B15 B14 B18 B22 -2.4(11) . . . . ?
C15 B14 B18 B19 -98.1(8) . . . . ?
B13 B14 B18 B19 -138.5(9) . . . . ?
B15 B14 B18 B19 -38.2(8) . . . . ?
C15 B14 B19 B22 62.0(10) . . . . ?
B13 B14 B19 B22 -0.5(11) . . . . ?
B18 B14 B19 B22 -36.7(9) . . . . ?
B15 B14 B19 B22 100.6(9) . . . . ?
C15 B14 B19 B15 -38.6(7) . . . . ?
B13 B14 B19 B15 -101.1(8) . . . . ?
B18 B14 B19 B15 -137.3(9) . . . . ?
C15 B14 B19 B20 -1.6(12) . . . . ?
B13 B14 B19 B20 -64.1(11) . . . . ?
B18 B14 B19 B20 -100.4(11) . . . . ?
B15 B14 B19 B20 36.9(8) . . . . ?
C15 B14 B19 B18 98.8(9) . . . . ?
B13 B14 B19 B18 36.3(8) . . . . ?
B15 B14 B19 B18 137.3(9) . . . . ?
C15 B15 B19 B22 -62.0(10) . . . . ?
B20 B15 B19 B22 37.2(9) . . . . ?
B14 B15 B19 B22 -101.3(10) . . . . ?
B16 B15 B19 B22 2.9(11) . . . . ?
C15 B15 B19 B14 39.3(7) . . . . ?
B20 B15 B19 B14 138.5(9) . . . . ?
B16 B15 B19 B14 104.1(8) . . . . ?
C15 B15 B19 B20 -99.3(8) . . . . ?
B14 B15 B19 B20 -138.5(9) . . . . ?
B16 B15 B19 B20 -34.4(7) . . . . ?
C15 B15 B19 B18 1.1(12) . . . . ?
B20 B15 B19 B18 100.4(11) . . . . ?
B14 B15 B19 B18 -38.1(9) . . . . ?
B16 B15 B19 B18 66.0(11) . . . . ?
B17 B18 B19 B22 38.2(9) . . . . ?
B13 B18 B19 B22 101.9(11) . . . . ?
B14 B18 B19 B22 138.9(8) . . . . ?
B17 B18 B19 B14 -100.7(9) . . . . ?
B13 B18 B19 B14 -37.1(9) . . . . ?
B22 B18 B19 B14 -138.9(8) . . . . ?
B17 B18 B19 B15 -62.4(13) . . . . ?
B13 B18 B19 B15 1.2(14) . . . . ?
B22 B18 B19 B15 -100.6(10) . . . . ?
B14 B18 B19 B15 38.3(9) . . . . ?
B17 B18 B19 B20 0.5(13) . . . . ?
B13 B18 B19 B20 64.1(13) . . . . ?
B22 B18 B19 B20 -37.7(8) . . . . ?
B14 B18 B19 B20 101.2(9) . . . . ?
C15 B15 B20 B22 61.7(9) . . . . ?
B19 B15 B20 B22 -36.4(8) . . . . ?
B14 B15 B20 B22 0.5(10) . . . . ?
B16 B15 B20 B22 105.4(9) . . . . ?
C15 B15 B20 B16 -43.7(6) . . . . ?
B19 B15 B20 B16 -141.8(8) . . . . ?
B14 B15 B20 B16 -104.9(7) . . . . ?
C15 B15 B20 B21 -2.4(9) . . . . ?
B19 B15 B20 B21 -100.6(9) . . . . ?
B14 B15 B20 B21 -63.7(9) . . . . ?
B16 B15 B20 B21 41.2(7) . . . . ?
C15 B15 B20 B19 98.1(8) . . . . ?
B14 B15 B20 B19 36.9(7) . . . . ?
B16 B15 B20 B19 141.8(8) . . . . ?
C16 B16 B20 B22 -4.9(11) . . . . ?
C15 B16 B20 B22 -59.7(10) . . . . ?
B21 B16 B20 B22 35.8(10) . . . . ?
B15 B16 B20 B22 -98.5(10) . . . . ?
Ir2 B16 B20 B22 153.3(9) . . . . ?
C16 B16 B20 B15 93.6(6) . . . . ?
C15 B16 B20 B15 38.8(6) . . . . ?
B21 B16 B20 B15 134.3(8) . . . . ?
Ir2 B16 B20 B15 -108.2(9) . . . . ?
C16 B16 B20 B21 -40.7(6) . . . . ?
C15 B16 B20 B21 -95.5(7) . . . . ?
B15 B16 B20 B21 -134.3(8) . . . . ?
Ir2 B16 B20 B21 117.5(10) . . . . ?
C16 B16 B20 B19 58.5(10) . . . . ?
C15 B16 B20 B19 3.8(10) . . . . ?
B21 B16 B20 B19 99.2(10) . . . . ?
B15 B16 B20 B19 -35.1(8) . . . . ?
Ir2 B16 B20 B19 -143.3(8) . . . . ?
B14 B19 B20 B22 101.1(10) . . . . ?
B15 B19 B20 B22 138.4(8) . . . . ?
B18 B19 B20 B22 37.6(9) . . . . ?
B22 B19 B20 B15 -138.4(8) . . . . ?
B14 B19 B20 B15 -37.3(8) . . . . ?
B18 B19 B20 B15 -100.8(9) . . . . ?
B22 B19 B20 B16 -102.6(9) . . . . ?
B14 B19 B20 B16 -1.6(13) . . . . ?
B15 B19 B20 B16 35.8(7) . . . . ?
B18 B19 B20 B16 -65.1(12) . . . . ?
B22 B19 B20 B21 -37.4(8) . . . . ?
B14 B19 B20 B21 63.6(11) . . . . ?
B15 B19 B20 B21 101.0(7) . . . . ?
B18 B19 B20 B21 0.1(11) . . . . ?
B18 B17 B21 C16 96.5(10) . . . . ?
B13 B17 B21 C16 32.2(8) . . . . ?
B22 B17 B21 C16 132.6(10) . . . . ?
C16 B17 B21 B20 -95.5(8) . . . . ?
B18 B17 B21 B20 1.0(11) . . . . ?
B13 B17 B21 B20 -63.3(10) . . . . ?
B22 B17 B21 B20 37.1(9) . . . . ?
C16 B17 B21 B22 -132.6(10) . . . . ?
B18 B17 B21 B22 -36.1(10) . . . . ?
B13 B17 B21 B22 -100.4(11) . . . . ?
C16 B17 B21 B16 -32.7(7) . . . . ?
B18 B17 B21 B16 63.9(11) . . . . ?
B13 B17 B21 B16 -0.5(12) . . . . ?
B22 B17 B21 B16 99.9(10) . . . . ?
B22 B20 B21 C16 -97.2(9) . . . . ?
B15 B20 B21 C16 2.6(9) . . . . ?
B16 B20 B21 C16 44.2(6) . . . . ?
B19 B20 B21 C16 -60.8(9) . . . . ?
B22 B20 B21 B17 -37.2(9) . . . . ?
B15 B20 B21 B17 62.7(9) . . . . ?
B16 B20 B21 B17 104.3(8) . . . . ?
B19 B20 B21 B17 -0.7(10) . . . . ?
B15 B20 B21 B22 99.9(9) . . . . ?
B16 B20 B21 B22 141.4(9) . . . . ?
B19 B20 B21 B22 36.5(9) . . . . ?
B22 B20 B21 B16 -141.4(9) . . . . ?
B15 B20 B21 B16 -41.5(7) . . . . ?
B19 B20 B21 B16 -105.0(8) . . . . ?
B20 B16 B21 C16 -129.2(8) . . . . ?
C15 B16 B21 C16 -33.8(6) . . . . ?
B15 B16 B21 C16 -89.8(6) . . . . ?
Ir2 B16 B21 C16 100.4(7) . . . . ?
C16 B16 B21 B17 31.5(7) . . . . ?
B20 B16 B21 B17 -97.6(9) . . . . ?
C15 B16 B21 B17 -2.3(9) . . . . ?
B15 B16 B21 B17 -58.3(9) . . . . ?
Ir2 B16 B21 B17 131.9(8) . . . . ?
C16 B16 B21 B20 129.2(8) . . . . ?
C15 B16 B21 B20 95.3(6) . . . . ?
B15 B16 B21 B20 39.3(6) . . . . ?
Ir2 B16 B21 B20 -130.5(8) . . . . ?
C16 B16 B21 B22 94.8(9) . . . . ?
B20 B16 B21 B22 -34.4(8) . . . . ?
C15 B16 B21 B22 61.0(8) . . . . ?
B15 B16 B21 B22 4.9(9) . . . . ?
Ir2 B16 B21 B22 -164.8(7) . . . . ?
B14 B19 B22 B18 36.9(8) . . . . ?
B15 B19 B22 B18 100.8(9) . . . . ?
B20 B19 B22 B18 137.8(8) . . . . ?
B14 B19 B22 B20 -100.9(8) . . . . ?
B15 B19 B22 B20 -37.0(7) . . . . ?
B18 B19 B22 B20 -137.8(8) . . . . ?
B14 B19 B22 B17 -0.3(12) . . . . ?
B15 B19 B22 B17 63.6(11) . . . . ?
B20 B19 B22 B17 100.6(9) . . . . ?
B18 B19 B22 B17 -37.1(8) . . . . ?
B14 B19 B22 B21 -63.6(12) . . . . ?
B15 B19 B22 B21 0.3(12) . . . . ?
B20 B19 B22 B21 37.3(8) . . . . ?
B18 B19 B22 B21 -100.4(10) . . . . ?
B17 B18 B22 B19 -137.5(9) . . . . ?
B13 B18 B22 B19 -99.5(11) . . . . ?
B14 B18 B22 B19 -36.1(8) . . . . ?
B17 B18 B22 B20 -98.7(10) . . . . ?
B13 B18 B22 B20 -60.7(14) . . . . ?
B14 B18 B22 B20 2.7(13) . . . . ?
B19 B18 B22 B20 38.8(9) . . . . ?
B13 B18 B22 B17 38.0(9) . . . . ?
B14 B18 B22 B17 101.4(9) . . . . ?
B19 B18 B22 B17 137.5(9) . . . . ?
B17 B18 B22 B21 -35.0(9) . . . . ?
B13 B18 B22 B21 3.0(15) . . . . ?
B14 B18 B22 B21 66.4(13) . . . . ?
B19 B18 B22 B21 102.5(10) . . . . ?
B15 B20 B22 B19 37.0(8) . . . . ?
B16 B20 B22 B19 102.7(9) . . . . ?
B21 B20 B22 B19 138.5(9) . . . . ?
B15 B20 B22 B18 -2.0(12) . . . . ?
B16 B20 B22 B18 63.7(13) . . . . ?
B21 B20 B22 B18 99.5(10) . . . . ?
B19 B20 B22 B18 -39.0(9) . . . . ?
B15 B20 B22 B17 -64.0(13) . . . . ?
B16 B20 B22 B17 1.7(15) . . . . ?
B21 B20 B22 B17 37.6(10) . . . . ?
B19 B20 B22 B17 -101.0(12) . . . . ?
B15 B20 B22 B21 -101.5(8) . . . . ?
B16 B20 B22 B21 -35.9(8) . . . . ?
B19 B20 B22 B21 -138.5(9) . . . . ?
C16 B17 B22 B19 -61.9(12) . . . . ?
B18 B17 B22 B19 38.6(9) . . . . ?
B13 B17 B22 B19 0.9(12) . . . . ?
B21 B17 B22 B19 -102.2(10) . . . . ?
C16 B17 B22 B18 -100.5(11) . . . . ?
B13 B17 B22 B18 -37.7(9) . . . . ?
B21 B17 B22 B18 -140.8(10) . . . . ?
C16 B17 B22 B20 2.6(15) . . . . ?
B18 B17 B22 B20 103.1(12) . . . . ?
B13 B17 B22 B20 65.5(13) . . . . ?
B21 B17 B22 B20 -37.7(10) . . . . ?
C16 B17 B22 B21 40.3(9) . . . . ?
B18 B17 B22 B21 140.8(10) . . . . ?
B13 B17 B22 B21 103.1(9) . . . . ?
C16 B21 B22 B19 60.0(11) . . . . ?
B17 B21 B22 B19 99.8(11) . . . . ?
B20 B21 B22 B19 -37.9(9) . . . . ?
B16 B21 B22 B19 -3.4(12) . . . . ?
C16 B21 B22 B18 -5.4(13) . . . . ?
B17 B21 B22 B18 34.4(10) . . . . ?
B20 B21 B22 B18 -103.2(12) . . . . ?
B16 B21 B22 B18 -68.8(12) . . . . ?
C16 B21 B22 B20 97.9(8) . . . . ?
B17 B21 B22 B20 137.7(10) . . . . ?
B16 B21 B22 B20 34.5(8) . . . . ?
C16 B21 B22 B17 -39.8(8) . . . . ?
B20 B21 B22 B17 -137.7(10) . . . . ?
B16 B21 B22 B17 -103.2(9) . . . . ?
B20 B15 C15 C17 141.8(7) . . . . ?
B19 B15 C15 C17 -155.6(8) . . . . ?
B14 B15 C15 C17 -115.9(9) . . . . ?
B16 B15 C15 C17 99.5(7) . . . . ?
B20 B15 C15 C16 1.3(8) . . . . ?
B19 B15 C15 C16 64.0(9) . . . . ?
B14 B15 C15 C16 103.7(8) . . . . ?
B16 B15 C15 C16 -41.0(6) . . . . ?
B20 B15 C15 B14 -102.4(9) . . . . ?
B19 B15 C15 B14 -39.7(9) . . . . ?
B16 B15 C15 B14 -144.7(8) . . . . ?
B20 B15 C15 B13 -65.9(9) . . . . ?
B19 B15 C15 B13 -3.2(10) . . . . ?
B14 B15 C15 B13 36.5(8) . . . . ?
B16 B15 C15 B13 -108.2(8) . . . . ?
B20 B15 C15 B16 42.3(6) . . . . ?
B19 B15 C15 B16 105.0(8) . . . . ?
B14 B15 C15 B16 144.7(8) . . . . ?
B13 B14 C15 C17 -109.4(9) . . . . ?
B19 B14 C15 C17 148.2(8) . . . . ?
B18 B14 C15 C17 -149.0(8) . . . . ?
B15 B14 C15 C17 108.3(9) . . . . ?
B13 B14 C15 C16 38.3(7) . . . . ?
B19 B14 C15 C16 -64.1(9) . . . . ?
B18 B14 C15 C16 -1.3(10) . . . . ?
B15 B14 C15 C16 -104.0(7) . . . . ?
B13 B14 C15 B15 142.3(8) . . . . ?
B19 B14 C15 B15 39.9(8) . . . . ?
B18 B14 C15 B15 102.7(9) . . . . ?
B19 B14 C15 B13 -102.4(10) . . . . ?
B18 B14 C15 B13 -39.6(8) . . . . ?
B15 B14 C15 B13 -142.3(8) . . . . ?
B13 B14 C15 B16 106.9(8) . . . . ?
B19 B14 C15 B16 4.5(11) . . . . ?
B18 B14 C15 B16 67.3(9) . . . . ?
B15 B14 C15 B16 -35.4(8) . . . . ?
C16 B13 C15 C17 -106.8(7) . . . . ?
B18 B13 C15 C17 155.9(9) . . . . ?
B17 B13 C15 C17 -142.3(8) . . . . ?
B14 B13 C15 C17 114.5(8) . . . . ?
B18 B13 C15 C16 -97.3(10) . . . . ?
B17 B13 C15 C16 -35.5(7) . . . . ?
B14 B13 C15 C16 -138.7(8) . . . . ?
C16 B13 C15 B15 101.4(7) . . . . ?
B18 B13 C15 B15 4.0(12) . . . . ?
B17 B13 C15 B15 65.8(10) . . . . ?
B14 B13 C15 B15 -37.3(8) . . . . ?
C16 B13 C15 B14 138.7(8) . . . . ?
B18 B13 C15 B14 41.4(9) . . . . ?
B17 B13 C15 B14 103.2(9) . . . . ?
C16 B13 C15 B16 30.4(6) . . . . ?
B18 B13 C15 B16 -66.9(10) . . . . ?
B17 B13 C15 B16 -5.1(10) . . . . ?
B14 B13 C15 B16 -108.3(8) . . . . ?
C16 B16 C15 C17 111.2(6) . . . . ?
B20 B16 C15 C17 -153.6(7) . . . . ?
B21 B16 C15 C17 146.0(6) . . . . ?
B15 B16 C15 C17 -112.6(7) . . . . ?
Ir2 B16 C15 C17 3.2(7) . . . . ?
B20 B16 C15 C16 95.2(7) . . . . ?
B21 B16 C15 C16 34.8(6) . . . . ?
B15 B16 C15 C16 136.2(7) . . . . ?
Ir2 B16 C15 C16 -108.0(6) . . . . ?
C16 B16 C15 B15 -136.2(7) . . . . ?
B20 B16 C15 B15 -41.0(7) . . . . ?
B21 B16 C15 B15 -101.4(7) . . . . ?
Ir2 B16 C15 B15 115.8(6) . . . . ?
C16 B16 C15 B14 -100.4(8) . . . . ?
B20 B16 C15 B14 -5.2(9) . . . . ?
B21 B16 C15 B14 -65.6(9) . . . . ?
B15 B16 C15 B14 35.8(8) . . . . ?
Ir2 B16 C15 B14 151.6(7) . . . . ?
C16 B16 C15 B13 -30.2(6) . . . . ?
B20 B16 C15 B13 65.1(8) . . . . ?
B21 B16 C15 B13 4.6(8) . . . . ?
B15 B16 C15 B13 106.0(8) . . . . ?
Ir2 B16 C15 B13 -138.1(6) . . . . ?
C17 C15 C16 B17 150.1(7) . . . . ?
B15 C15 C16 B17 -69.0(9) . . . . ?
B14 C15 C16 B17 0.2(9) . . . . ?
B13 C15 C16 B17 38.7(7) . . . . ?
B16 C15 C16 B17 -110.4(7) . . . . ?
C17 C15 C16 B21 -140.5(7) . . . . ?
B15 C15 C16 B21 0.4(9) . . . . ?
B14 C15 C16 B21 69.6(9) . . . . ?
B13 C15 C16 B21 108.1(8) . . . . ?
B16 C15 C16 B21 -41.0(6) . . . . ?
C17 C15 C16 B13 111.4(7) . . . . ?
B15 C15 C16 B13 -107.7(7) . . . . ?
B14 C15 C16 B13 -38.5(7) . . . . ?
B16 C15 C16 B13 -149.1(6) . . . . ?
C17 C15 C16 B16 -99.5(7) . . . . ?
B15 C15 C16 B16 41.4(6) . . . . ?
B14 C15 C16 B16 110.6(7) . . . . ?
B13 C15 C16 B16 149.1(6) . . . . ?
B18 B17 C16 C15 1.0(11) . . . . ?
B13 B17 C16 C15 -39.1(7) . . . . ?
B22 B17 C16 C15 64.1(12) . . . . ?
B21 B17 C16 C15 105.7(8) . . . . ?
B18 B17 C16 B21 -104.7(10) . . . . ?
B13 B17 C16 B21 -144.8(9) . . . . ?
B22 B17 C16 B21 -41.6(10) . . . . ?
B18 B17 C16 B13 40.1(9) . . . . ?
B22 B17 C16 B13 103.1(11) . . . . ?
B21 B17 C16 B13 144.8(9) . . . . ?
B18 B17 C16 B16 -69.4(11) . . . . ?
B13 B17 C16 B16 -109.5(8) . . . . ?
B22 B17 C16 B16 -6.4(13) . . . . ?
B21 B17 C16 B16 35.3(9) . . . . ?
B17 B21 C16 C15 -103.3(9) . . . . ?
B20 B21 C16 C15 -1.9(9) . . . . ?
B22 B21 C16 C15 -62.8(9) . . . . ?
B16 B21 C16 C15 41.4(6) . . . . ?
B20 B21 C16 B17 101.4(9) . . . . ?
B22 B21 C16 B17 40.5(9) . . . . ?
B16 B21 C16 B17 144.7(9) . . . . ?
B17 B21 C16 B13 -34.2(9) . . . . ?
B20 B21 C16 B13 67.2(9) . . . . ?
B22 B21 C16 B13 6.3(11) . . . . ?
B16 B21 C16 B13 110.4(8) . . . . ?
B17 B21 C16 B16 -144.7(9) . . . . ?
B20 B21 C16 B16 -43.3(6) . . . . ?
B22 B21 C16 B16 -104.2(9) . . . . ?
B18 B13 C16 C15 98.9(9) . . . . ?
B17 B13 C16 C15 138.4(8) . . . . ?
B14 B13 C16 C15 35.2(7) . . . . ?
C15 B13 C16 B17 -138.4(8) . . . . ?
B18 B13 C16 B17 -39.6(9) . . . . ?
B14 B13 C16 B17 -103.2(9) . . . . ?
C15 B13 C16 B21 -103.4(8) . . . . ?
B18 B13 C16 B21 -4.5(11) . . . . ?
B17 B13 C16 B21 35.0(8) . . . . ?
B14 B13 C16 B21 -68.2(10) . . . . ?
C15 B13 C16 B16 -31.6(6) . . . . ?
B18 B13 C16 B16 67.2(10) . . . . ?
B17 B13 C16 B16 106.8(8) . . . . ?
B14 B13 C16 B16 3.6(10) . . . . ?
B20 B16 C16 C15 -94.5(6) . . . . ?
B21 B16 C16 C15 -137.2(7) . . . . ?
B15 B16 C16 C15 -34.9(5) . . . . ?
Ir2 B16 C16 C15 101.5(6) . . . . ?
B20 B16 C16 B17 7.2(10) . . . . ?
C15 B16 C16 B17 101.7(9) . . . . ?
B21 B16 C16 B17 -35.5(9) . . . . ?
B15 B16 C16 B17 66.8(10) . . . . ?
Ir2 B16 C16 B17 -156.8(8) . . . . ?
B20 B16 C16 B21 42.7(7) . . . . ?
C15 B16 C16 B21 137.2(7) . . . . ?
B15 B16 C16 B21 102.3(7) . . . . ?
Ir2 B16 C16 B21 -121.3(7) . . . . ?
B20 B16 C16 B13 -63.4(9) . . . . ?
C15 B16 C16 B13 31.2(7) . . . . ?
B21 B16 C16 B13 -106.1(9) . . . . ?
B15 B16 C16 B13 -3.7(9) . . . . ?
Ir2 B16 C16 B13 132.7(7) . . . . ?
C16 C15 C17 S3 70.3(8) . . . . ?
B15 C15 C17 S3 -67.6(8) . . . . ?
B14 C15 C17 S3 -144.0(7) . . . . ?
B13 C15 C17 S3 141.5(7) . . . . ?
B16 C15 C17 S3 2.0(8) . . . . ?
C16 C15 C17 S4 -112.4(6) . . . . ?
B15 C15 C17 S4 109.7(7) . . . . ?
B14 C15 C17 S4 33.3(10) . . . . ?
B13 C15 C17 S4 -41.2(9) . . . . ?
B16 C15 C17 S4 179.3(5) . . . . ?
Ir2 S3 C17 C15 -5.8(7) . . . . ?
Ir2 S3 C17 S4 177.1(4) . . . . ?
C18 S4 C17 C15 -176.5(7) . . . . ?
C18 S4 C17 S3 0.6(7) . . . . ?
C23 C19 C20 C21 -0.8(9) . . . . ?
C24 C19 C20 C21 -171.6(8) . . . . ?
Ir2 C19 C20 C21 63.2(6) . . . . ?
C23 C19 C20 C25 175.7(9) . . . . ?
C24 C19 C20 C25 4.9(14) . . . . ?
Ir2 C19 C20 C25 -120.3(10) . . . . ?
C23 C19 C20 Ir2 -64.0(6) . . . . ?
C24 C19 C20 Ir2 125.2(9) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C25 C20 C21 C22 -176.7(9) . . . . ?
Ir2 C20 C21 C22 60.5(6) . . . . ?
C19 C20 C21 C26 178.6(8) . . . . ?
C25 C20 C21 C26 2.1(15) . . . . ?
Ir2 C20 C21 C26 -120.7(9) . . . . ?
C19 C20 C21 Ir2 -60.8(6) . . . . ?
C25 C20 C21 Ir2 122.8(10) . . . . ?
C20 C21 C22 C23 1.2(10) . . . . ?
C26 C21 C22 C23 -177.5(9) . . . . ?
Ir2 C21 C22 C23 61.7(6) . . . . ?
C20 C21 C22 C27 178.1(10) . . . . ?
C26 C21 C22 C27 -0.6(16) . . . . ?
Ir2 C21 C22 C27 -121.3(10) . . . . ?
C20 C21 C22 Ir2 -60.5(6) . . . . ?
C26 C21 C22 Ir2 120.7(10) . . . . ?
C20 C19 C23 C22 1.5(10) . . . . ?
C24 C19 C23 C22 172.6(8) . . . . ?
Ir2 C19 C23 C22 -63.3(6) . . . . ?
C20 C19 C23 C28 -172.1(10) . . . . ?
C24 C19 C23 C28 -1.1(15) . . . . ?
Ir2 C19 C23 C28 123.0(11) . . . . ?
C20 C19 C23 Ir2 64.9(6) . . . . ?
C24 C19 C23 Ir2 -124.1(9) . . . . ?
C21 C22 C23 C19 -1.7(10) . . . . ?
C27 C22 C23 C19 -178.4(10) . . . . ?
Ir2 C22 C23 C19 61.7(6) . . . . ?
C21 C22 C23 C28 172.0(10) . . . . ?
C27 C22 C23 C28 -4.8(18) . . . . ?
Ir2 C22 C23 C28 -124.6(11) . . . . ?
C21 C22 C23 Ir2 -63.4(6) . . . . ?
C27 C22 C23 Ir2 119.8(11) . . . . ?

_refine_diff_density_max         7.332
_refine_diff_density_min         -2.572
_refine_diff_density_rms         0.173

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

data_cu_200925a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2042343'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H66 B30 Ir2 S4'
_chemical_formula_weight         1239.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.347(3)
_cell_length_b                   15.930(5)
_cell_length_c                   21.753(5)
_cell_angle_alpha                102.28(3)
_cell_angle_beta                 95.76(2)
_cell_angle_gamma                112.81(3)
_cell_volume                     2551.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      74.76

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    11.640
_shelx_estimated_absorpt_T_min   0.313
_shelx_estimated_absorpt_T_max   0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56759
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         73.989
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10329
_reflns_number_gt                9539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+2.7205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10329
_refine_ls_number_parameters     604
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.56458(2) 0.28316(2) 0.10223(2) 0.02555(5) Uani 1 1 d . . . . .
Ir2 Ir 0.44852(2) 0.75412(2) 0.32265(2) 0.02818(5) Uani 1 1 d . . . . .
S1 S 0.77168(11) 0.31551(6) 0.19087(4) 0.03139(16) Uani 1 1 d . . . . .
S2 S 0.81464(13) 0.23484(9) 0.30000(5) 0.0505(3) Uani 1 1 d . . . . .
S3 S 0.20836(11) 0.63871(6) 0.34152(4) 0.03269(17) Uani 1 1 d . . . . .
S4 S 0.09709(14) 0.55802(9) 0.45016(6) 0.0554(3) Uani 1 1 d . . . . .
B1 B 0.5012(5) 0.4041(3) 0.16730(17) 0.0283(7) Uani 1 1 d D . . . .
H1 H 0.431(6) 0.322(2) 0.135(2) 0.038(11) Uiso 1 1 d D . . . .
B2 B 0.3394(5) 0.4238(3) 0.20191(17) 0.0297(7) Uani 1 1 d . . . . .
H2 H 0.206870 0.362651 0.193554 0.036 Uiso 1 1 calc R U . . .
B3 B 0.5546(5) 0.4480(3) 0.24889(17) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.594122 0.406668 0.278230 0.035 Uiso 1 1 calc R U . . .
B4 B 0.6686(5) 0.5141(3) 0.19388(19) 0.0315(7) Uani 1 1 d . . . . .
H4 H 0.798896 0.525559 0.179435 0.038 Uiso 1 1 calc R U . . .
B5 B 0.4501(5) 0.4900(3) 0.14723(18) 0.0303(7) Uani 1 1 d . . . . .
H5 H 0.405697 0.482293 0.095204 0.036 Uiso 1 1 calc R U . . .
B6 B 0.4287(5) 0.5127(3) 0.27882(17) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.367468 0.500071 0.321412 0.035 Uiso 1 1 calc R U . . .
B7 B 0.6606(5) 0.5768(3) 0.27337(18) 0.0314(7) Uani 1 1 d . . . . .
H7 H 0.784235 0.615465 0.311646 0.038 Uiso 1 1 calc R U . . .
B8 B 0.5875(5) 0.6055(3) 0.20112(19) 0.0325(8) Uani 1 1 d . . . . .
H8 H 0.653411 0.667187 0.181550 0.039 Uiso 1 1 calc R U . . .
B9 B 0.3526(5) 0.5417(3) 0.20662(18) 0.0321(8) Uani 1 1 d . . . . .
H9 H 0.230705 0.552022 0.191552 0.038 Uiso 1 1 calc R U . . .
B10 B 0.5097(5) 0.6245(3) 0.26970(18) 0.0303(7) Uani 1 1 d D . . . .
H10 H 0.592(6) 0.705(3) 0.306(2) 0.045 Uiso 1 1 d D U . . .
B11 B 0.4075(5) 0.1698(3) 0.13558(18) 0.0306(7) Uani 1 1 d . . . . .
B12 B 0.4594(7) 0.0719(3) 0.1418(2) 0.0396(9) Uani 1 1 d . . . . .
H12 H 0.557710 0.058533 0.114361 0.048 Uiso 1 1 calc R U . . .
B13 B 0.4463(7) 0.0506(3) 0.2197(2) 0.0416(10) Uani 1 1 d . . . . .
H13 H 0.535131 0.023458 0.242745 0.050 Uiso 1 1 calc R U . . .
B14 B 0.3842(6) 0.1353(3) 0.2661(2) 0.0378(9) Uani 1 1 d . . . . .
H14 H 0.433065 0.165351 0.319317 0.045 Uiso 1 1 calc R U . . .
B15 B 0.1828(6) 0.1356(3) 0.1503(2) 0.0415(9) Uani 1 1 d . . . . .
H15 H 0.096112 0.165150 0.128701 0.050 Uiso 1 1 calc R U . . .
B16 B 0.2430(7) 0.0512(3) 0.1039(2) 0.0441(10) Uani 1 1 d . . . . .
H16 H 0.193286 0.022209 0.050684 0.053 Uiso 1 1 calc R U . . .
B17 B 0.2716(8) -0.0207(3) 0.1534(2) 0.0478(11) Uani 1 1 d . . . . .
H17 H 0.243303 -0.096747 0.132156 0.057 Uiso 1 1 calc R U . . .
B18 B 0.2244(7) 0.0184(3) 0.2302(2) 0.0441(10) Uani 1 1 d . . . . .
H18 H 0.164449 -0.031052 0.259624 0.053 Uiso 1 1 calc R U . . .
B19 B 0.1705(6) 0.1150(3) 0.2281(2) 0.0401(9) Uani 1 1 d . . . . .
H19 H 0.076250 0.130688 0.256782 0.048 Uiso 1 1 calc R U . . .
B20 B 0.0988(7) 0.0182(3) 0.1583(2) 0.0491(11) Uani 1 1 d . . . . .
H20 H -0.044522 -0.031945 0.140484 0.059 Uiso 1 1 calc R U . . .
B21 B 0.5675(6) 0.7689(3) 0.41617(19) 0.0346(8) Uani 1 1 d . . . . .
B22 B 0.4930(7) 0.8102(3) 0.4877(2) 0.0436(10) Uani 1 1 d . . . . .
H22 H 0.405525 0.848027 0.483978 0.052 Uiso 1 1 calc R U . . .
B23 B 0.4652(7) 0.7335(4) 0.5396(2) 0.0444(10) Uani 1 1 d . . . . .
H23 H 0.360342 0.721919 0.569200 0.053 Uiso 1 1 calc R U . . .
B24 B 0.5216(7) 0.6397(3) 0.5032(2) 0.0420(10) Uani 1 1 d . . . . .
H24 H 0.454070 0.566133 0.508041 0.050 Uiso 1 1 calc R U . . .
B25 B 0.7746(6) 0.7674(4) 0.4472(2) 0.0474(11) Uani 1 1 d . . . . .
H25 H 0.876385 0.776982 0.416316 0.057 Uiso 1 1 calc R U . . .
B26 B 0.7214(8) 0.8599(4) 0.4840(2) 0.0526(12) Uani 1 1 d . . . . .
H26 H 0.790323 0.933244 0.478978 0.063 Uiso 1 1 calc R U . . .
B27 B 0.6572(9) 0.8408(4) 0.5578(2) 0.0551(13) Uani 1 1 d . . . . .
H27 H 0.681902 0.901180 0.600384 0.066 Uiso 1 1 calc R U . . .
B28 B 0.6733(8) 0.7353(4) 0.5668(2) 0.0515(12) Uani 1 1 d . . . . .
H28 H 0.708296 0.725953 0.615155 0.062 Uiso 1 1 calc R U . . .
B29 B 0.7473(7) 0.6901(4) 0.4989(2) 0.0507(11) Uani 1 1 d . . . . .
H29 H 0.830501 0.649692 0.501648 0.061 Uiso 1 1 calc R U . . .
B30 B 0.8319(8) 0.8132(4) 0.5327(3) 0.0598(14) Uani 1 1 d . . . . .
H30 H 0.973199 0.855153 0.558866 0.072 Uiso 1 1 calc R U . . .
C1 C 0.5116(5) 0.1613(3) 0.20893(16) 0.0320(7) Uani 1 1 d . . . . .
C2 C 0.3540(4) 0.1973(2) 0.21323(16) 0.0299(7) Uani 1 1 d D . . . .
H2A H 0.394(5) 0.265(2) 0.2321(18) 0.025(9) Uiso 1 1 d D . . . .
C3 C 0.6968(5) 0.2367(3) 0.23118(16) 0.0346(7) Uani 1 1 d . . . . .
C4 C 1.0302(6) 0.3262(4) 0.3075(2) 0.0580(12) Uani 1 1 d . . . . .
H4A H 1.090113 0.304175 0.275506 0.087 Uiso 1 1 calc R U . . .
H4B H 1.099891 0.341857 0.350714 0.087 Uiso 1 1 calc R U . . .
H4C H 1.018919 0.382575 0.300559 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4273(5) 0.6915(3) 0.45751(17) 0.0346(7) Uani 1 1 d . . . . .
C6 C 0.5887(5) 0.6688(3) 0.43482(18) 0.0375(8) Uani 1 1 d D . . . .
H6A H 0.562(6) 0.618(3) 0.3970(18) 0.037(11) Uiso 1 1 d D . . . .
C7 C 0.2473(5) 0.6318(3) 0.41581(17) 0.0345(7) Uani 1 1 d . . . . .
C8 C -0.1064(6) 0.5076(4) 0.3917(2) 0.0583(12) Uani 1 1 d . . . . .
H8A H -0.142667 0.557734 0.386560 0.087 Uiso 1 1 calc R U . . .
H8B H -0.199035 0.460469 0.406192 0.087 Uiso 1 1 calc R U . . .
H8C H -0.088603 0.477118 0.350464 0.087 Uiso 1 1 calc R U . . .
C9 C 0.6866(5) 0.2289(3) 0.02715(16) 0.0370(8) Uani 1 1 d . . . . .
C10 C 0.5060(5) 0.2033(3) -0.00113(16) 0.0366(8) Uani 1 1 d . . . . .
C11 C 0.4842(5) 0.2890(3) 0.00276(15) 0.0346(7) Uani 1 1 d . . . . .
C12 C 0.6575(5) 0.3682(3) 0.02821(16) 0.0344(7) Uani 1 1 d . . . . .
C13 C 0.7791(5) 0.3307(3) 0.04337(16) 0.0371(8) Uani 1 1 d . . . . .
C14 C 0.7775(8) 0.1636(4) 0.0283(2) 0.0619(13) Uani 1 1 d . . . . .
H14A H 0.689997 0.100706 0.027486 0.093 Uiso 1 1 calc R U . . .
H14B H 0.869309 0.188980 0.067487 0.093 Uiso 1 1 calc R U . . .
H14C H 0.832091 0.158786 -0.009372 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3715(8) 0.1064(3) -0.0355(2) 0.0596(13) Uani 1 1 d . . . . .
H15A H 0.381587 0.091768 -0.080647 0.089 Uiso 1 1 calc R U . . .
H15B H 0.252508 0.102745 -0.032954 0.089 Uiso 1 1 calc R U . . .
H15C H 0.391442 0.060620 -0.015616 0.089 Uiso 1 1 calc R U . . .
C16 C 0.3190(6) 0.2965(4) -0.0244(2) 0.0512(11) Uani 1 1 d . . . . .
H16A H 0.330977 0.312983 -0.065108 0.077 Uiso 1 1 calc R U . . .
H16B H 0.301793 0.345745 0.006091 0.077 Uiso 1 1 calc R U . . .
H16C H 0.216476 0.235658 -0.031808 0.077 Uiso 1 1 calc R U . . .
C17 C 0.7020(7) 0.4693(3) 0.0319(2) 0.0518(11) Uani 1 1 d . . . . .
H17A H 0.817040 0.509468 0.060887 0.078 Uiso 1 1 calc R U . . .
H17B H 0.610188 0.486328 0.048195 0.078 Uiso 1 1 calc R U . . .
H17C H 0.707892 0.478817 -0.011045 0.078 Uiso 1 1 calc R U . . .
C18 C 0.9723(6) 0.3854(4) 0.0685(2) 0.0606(13) Uani 1 1 d . . . . .
H18A H 1.033777 0.391766 0.032497 0.091 Uiso 1 1 calc R U . . .
H18B H 1.015457 0.352259 0.094416 0.091 Uiso 1 1 calc R U . . .
H18C H 0.995613 0.448420 0.095163 0.091 Uiso 1 1 calc R U . . .
C19 C 0.5183(6) 0.9073(3) 0.3333(2) 0.0467(10) Uani 1 1 d . . . . .
C20 C 0.5773(6) 0.8705(3) 0.2789(3) 0.0537(12) Uani 1 1 d . . . . .
C21 C 0.4209(6) 0.8027(3) 0.23069(19) 0.0435(9) Uani 1 1 d . . . . .
C22 C 0.2733(5) 0.7952(3) 0.25833(19) 0.0386(8) Uani 1 1 d . . . . .
C23 C 0.3320(6) 0.8572(3) 0.32275(19) 0.0397(8) Uani 1 1 d . . . . .
C24 C 0.6267(10) 0.9929(4) 0.3889(3) 0.092(2) Uani 1 1 d . U . . .
H24A H 0.611239 1.047931 0.381214 0.139 Uiso 1 1 calc R U . . .
H24B H 0.752323 1.005010 0.393190 0.139 Uiso 1 1 calc R U . . .
H24C H 0.587333 0.981407 0.428486 0.139 Uiso 1 1 calc R U . . .
C25 C 0.7621(8) 0.9057(6) 0.2683(5) 0.101(3) Uani 1 1 d . U . . .
H25A H 0.786661 0.959690 0.250188 0.152 Uiso 1 1 calc R U . . .
H25B H 0.776639 0.854961 0.238269 0.152 Uiso 1 1 calc R U . . .
H25C H 0.844934 0.925526 0.309252 0.152 Uiso 1 1 calc R U . . .
C26 C 0.4164(12) 0.7577(5) 0.1624(2) 0.090(2) Uani 1 1 d . U . . .
H26A H 0.328165 0.691685 0.149576 0.135 Uiso 1 1 calc R U . . .
H26B H 0.533603 0.759913 0.158161 0.135 Uiso 1 1 calc R U . . .
H26C H 0.384349 0.792207 0.134583 0.135 Uiso 1 1 calc R U . . .
C27 C 0.0833(7) 0.7360(4) 0.2245(4) 0.0774(18) Uani 1 1 d . . . . .
H27A H 0.040907 0.772626 0.201757 0.116 Uiso 1 1 calc R U . . .
H27B H 0.010301 0.717638 0.256157 0.116 Uiso 1 1 calc R U . . .
H27C H 0.074632 0.678954 0.193697 0.116 Uiso 1 1 calc R U . . .
C28 C 0.2076(9) 0.8746(5) 0.3648(3) 0.0703(16) Uani 1 1 d . . . . .
H28A H 0.272149 0.904134 0.409522 0.105 Uiso 1 1 calc R U . . .
H28B H 0.108458 0.814201 0.361836 0.105 Uiso 1 1 calc R U . . .
H28C H 0.161871 0.916740 0.350335 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B11 2.102(4) . ?
Ir1 C9 2.207(3) . ?
Ir1 C11 2.233(3) . ?
Ir1 C10 2.235(3) . ?
Ir1 S1 2.2781(11) . ?
Ir1 C13 2.289(3) . ?
Ir1 C12 2.323(3) . ?
Ir1 B1 2.403(4) . ?
Ir1 H1 1.63(4) . ?
Ir2 B21 2.095(4) . ?
Ir2 C23 2.209(4) . ?
Ir2 C20 2.215(4) . ?
Ir2 C19 2.231(4) . ?
Ir2 S3 2.2794(12) . ?
Ir2 C22 2.291(4) . ?
Ir2 C21 2.315(4) . ?
Ir2 B10 2.404(4) . ?
Ir2 H10 1.69(5) . ?
S1 C3 1.644(4) . ?
S2 C3 1.720(3) . ?
S2 C4 1.786(5) . ?
S3 C7 1.651(4) . ?
S4 C7 1.712(4) . ?
S4 C8 1.795(5) . ?
B1 B4 1.692(5) . ?
B1 B3 1.706(5) . ?
B1 B5 1.708(5) . ?
B1 B2 1.709(5) . ?
B1 H1 1.21(3) . ?
B2 B6 1.812(5) . ?
B2 B9 1.820(6) . ?
B2 B3 1.829(5) . ?
B2 B5 1.839(5) . ?
B2 H2 1.1200 . ?
B3 B6 1.811(5) . ?
B3 B7 1.819(6) . ?
B3 B4 1.853(5) . ?
B3 H3 1.1200 . ?
B4 B8 1.815(6) . ?
B4 B7 1.825(6) . ?
B4 B5 1.851(6) . ?
B4 H4 1.1200 . ?
B5 B8 1.803(6) . ?
B5 B9 1.813(5) . ?
B5 H5 1.1200 . ?
B6 B10 1.706(5) . ?
B6 B7 1.835(5) . ?
B6 B9 1.850(5) . ?
B6 H6 1.1200 . ?
B7 B10 1.708(6) . ?
B7 B8 1.840(6) . ?
B7 H7 1.1200 . ?
B8 B10 1.701(5) . ?
B8 B9 1.856(6) . ?
B8 H8 1.1200 . ?
B9 B10 1.694(6) . ?
B9 H9 1.1200 . ?
B10 H10 1.23(4) . ?
B11 B16 1.781(6) . ?
B11 C1 1.796(5) . ?
B11 C2 1.798(5) . ?
B11 B12 1.800(6) . ?
B11 B15 1.821(6) . ?
B12 C1 1.690(5) . ?
B12 B17 1.772(7) . ?
B12 B16 1.782(7) . ?
B12 B13 1.805(6) . ?
B12 H12 1.1200 . ?
B13 C1 1.707(5) . ?
B13 B17 1.760(7) . ?
B13 B18 1.773(7) . ?
B13 B14 1.781(6) . ?
B13 H13 1.1200 . ?
B14 C2 1.727(5) . ?
B14 C1 1.730(5) . ?
B14 B18 1.761(7) . ?
B14 B19 1.764(6) . ?
B14 H14 1.1200 . ?
B15 C2 1.682(6) . ?
B15 B16 1.767(7) . ?
B15 B20 1.780(7) . ?
B15 B19 1.798(6) . ?
B15 H15 1.1200 . ?
B16 B20 1.784(7) . ?
B16 B17 1.792(7) . ?
B16 H16 1.1200 . ?
B17 B20 1.781(8) . ?
B17 B18 1.794(7) . ?
B17 H17 1.1200 . ?
B18 B19 1.770(7) . ?
B18 B20 1.791(7) . ?
B18 H18 1.1200 . ?
B19 C2 1.701(5) . ?
B19 B20 1.774(7) . ?
B19 H19 1.1200 . ?
B20 H20 1.1200 . ?
B21 B26 1.788(6) . ?
B21 C6 1.794(6) . ?
B21 B25 1.804(7) . ?
B21 C5 1.806(6) . ?
B21 B22 1.822(6) . ?
B22 C5 1.703(6) . ?
B22 B26 1.776(8) . ?
B22 B27 1.785(7) . ?
B22 B23 1.799(6) . ?
B22 H22 1.1200 . ?
B23 C5 1.717(6) . ?
B23 B27 1.763(8) . ?
B23 B28 1.765(8) . ?
B23 B24 1.787(7) . ?
B23 H23 1.1200 . ?
B24 C5 1.728(6) . ?
B24 C6 1.733(6) . ?
B24 B28 1.758(7) . ?
B24 B29 1.760(8) . ?
B24 H24 1.1200 . ?
B25 C6 1.671(6) . ?
B25 B26 1.758(8) . ?
B25 B30 1.787(7) . ?
B25 B29 1.804(8) . ?
B25 H25 1.1200 . ?
B26 B30 1.788(8) . ?
B26 B27 1.792(7) . ?
B26 H26 1.1200 . ?
B27 B30 1.781(9) . ?
B27 B28 1.785(8) . ?
B27 H27 1.1200 . ?
B28 B29 1.776(8) . ?
B28 B30 1.776(9) . ?
B28 H28 1.1200 . ?
B29 C6 1.701(6) . ?
B29 B30 1.758(9) . ?
B29 H29 1.1200 . ?
B30 H30 1.1200 . ?
C1 C3 1.493(5) . ?
C1 C2 1.631(5) . ?
C2 H2A 0.97(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.495(5) . ?
C5 C6 1.620(5) . ?
C6 H6A 0.96(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.431(6) . ?
C9 C13 1.444(6) . ?
C9 C14 1.508(6) . ?
C10 C11 1.433(5) . ?
C10 C15 1.483(6) . ?
C11 C12 1.455(6) . ?
C11 C16 1.503(5) . ?
C12 C13 1.409(5) . ?
C12 C17 1.488(5) . ?
C13 C18 1.480(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.412(6) . ?
C19 C20 1.425(7) . ?
C19 C24 1.504(7) . ?
C20 C21 1.457(7) . ?
C20 C25 1.485(6) . ?
C21 C22 1.400(6) . ?
C21 C26 1.496(6) . ?
C22 C23 1.442(6) . ?
C22 C27 1.502(7) . ?
C23 C28 1.516(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B11 Ir1 C9 108.45(15) . . ?
B11 Ir1 C11 120.23(15) . . ?
C9 Ir1 C11 62.79(13) . . ?
B11 Ir1 C10 97.45(15) . . ?
C9 Ir1 C10 37.59(15) . . ?
C11 Ir1 C10 37.42(14) . . ?
B11 Ir1 S1 84.45(12) . . ?
C9 Ir1 S1 99.60(10) . . ?
C11 Ir1 S1 152.44(10) . . ?
C10 Ir1 S1 135.54(11) . . ?
B11 Ir1 C13 144.42(15) . . ?
C9 Ir1 C13 37.40(15) . . ?
C11 Ir1 C13 61.38(14) . . ?
C10 Ir1 C13 61.73(14) . . ?
S1 Ir1 C13 91.57(10) . . ?
B11 Ir1 C12 157.06(14) . . ?
C9 Ir1 C12 61.59(13) . . ?
C11 Ir1 C12 37.20(14) . . ?
C10 Ir1 C12 61.66(13) . . ?
S1 Ir1 C12 116.72(10) . . ?
C13 Ir1 C12 35.56(14) . . ?
B11 Ir1 B1 97.71(14) . . ?
C9 Ir1 B1 153.77(14) . . ?
C11 Ir1 B1 102.58(13) . . ?
C10 Ir1 B1 138.42(14) . . ?
S1 Ir1 B1 84.40(10) . . ?
C13 Ir1 B1 117.12(14) . . ?
C12 Ir1 B1 93.33(13) . . ?
B11 Ir1 H1 77.5(14) . . ?
C9 Ir1 H1 159.7(15) . . ?
C11 Ir1 H1 97.2(15) . . ?
C10 Ir1 H1 123.6(14) . . ?
S1 Ir1 H1 100.3(15) . . ?
C13 Ir1 H1 137.7(14) . . ?
C12 Ir1 H1 105.3(15) . . ?
B1 Ir1 H1 27.2(13) . . ?
B21 Ir2 C23 110.62(16) . . ?
B21 Ir2 C20 117.20(19) . . ?
C23 Ir2 C20 62.61(15) . . ?
B21 Ir2 C19 97.08(16) . . ?
C23 Ir2 C19 37.09(17) . . ?
C20 Ir2 C19 37.39(19) . . ?
B21 Ir2 S3 84.65(12) . . ?
C23 Ir2 S3 96.71(11) . . ?
C20 Ir2 S3 153.42(13) . . ?
C19 Ir2 S3 131.15(13) . . ?
B21 Ir2 C22 147.30(16) . . ?
C23 Ir2 C22 37.32(15) . . ?
C20 Ir2 C22 61.18(16) . . ?
C19 Ir2 C22 61.16(15) . . ?
S3 Ir2 C22 92.24(10) . . ?
B21 Ir2 C21 154.62(17) . . ?
C23 Ir2 C21 61.60(14) . . ?
C20 Ir2 C21 37.44(19) . . ?
C19 Ir2 C21 61.63(16) . . ?
S3 Ir2 C21 119.36(13) . . ?
C22 Ir2 C21 35.38(15) . . ?
B21 Ir2 B10 96.98(15) . . ?
C23 Ir2 B10 152.37(14) . . ?
C20 Ir2 B10 106.17(17) . . ?
C19 Ir2 B10 142.81(16) . . ?
S3 Ir2 B10 84.37(10) . . ?
C22 Ir2 B10 115.14(14) . . ?
C21 Ir2 B10 93.74(14) . . ?
B21 Ir2 H10 80.2(15) . . ?
C23 Ir2 H10 155.9(16) . . ?
C20 Ir2 H10 93.3(16) . . ?
C19 Ir2 H10 122.5(14) . . ?
S3 Ir2 H10 105.9(15) . . ?
C22 Ir2 H10 131.5(16) . . ?
C21 Ir2 H10 99.2(16) . . ?
B10 Ir2 H10 28.9(13) . . ?
C3 S1 Ir1 110.58(14) . . ?
C3 S2 C4 103.0(2) . . ?
C7 S3 Ir2 110.41(14) . . ?
C7 S4 C8 103.9(2) . . ?
B4 B1 B3 66.1(2) . . ?
B4 B1 B5 65.9(2) . . ?
B3 B1 B5 99.6(3) . . ?
B4 B1 B2 100.0(3) . . ?
B3 B1 B2 64.8(2) . . ?
B5 B1 B2 65.1(2) . . ?
B4 B1 Ir1 116.9(2) . . ?
B3 B1 Ir1 128.1(2) . . ?
B5 B1 Ir1 130.2(2) . . ?
B2 B1 Ir1 143.1(2) . . ?
B4 B1 H1 154(2) . . ?
B3 B1 H1 129(2) . . ?
B5 B1 H1 122(2) . . ?
B2 B1 H1 106(2) . . ?
Ir1 B1 H1 38(2) . . ?
B1 B2 B6 112.4(3) . . ?
B1 B2 B9 112.4(3) . . ?
B6 B2 B9 61.3(2) . . ?
B1 B2 B3 57.5(2) . . ?
B6 B2 B3 59.7(2) . . ?
B9 B2 B3 102.9(3) . . ?
B1 B2 B5 57.4(2) . . ?
B6 B2 B5 102.2(3) . . ?
B9 B2 B5 59.4(2) . . ?
B3 B2 B5 90.6(2) . . ?
B1 B2 H2 118.2 . . ?
B6 B2 H2 120.1 . . ?
B9 B2 H2 119.9 . . ?
B3 B2 H2 130.6 . . ?
B5 B2 H2 131.1 . . ?
B1 B3 B6 112.6(3) . . ?
B1 B3 B7 111.7(3) . . ?
B6 B3 B7 60.7(2) . . ?
B1 B3 B2 57.7(2) . . ?
B6 B3 B2 59.7(2) . . ?
B7 B3 B2 101.9(3) . . ?
B1 B3 B4 56.6(2) . . ?
B6 B3 B4 102.3(2) . . ?
B7 B3 B4 59.6(2) . . ?
B2 B3 B4 90.1(2) . . ?
B1 B3 H3 118.4 . . ?
B6 B3 H3 119.9 . . ?
B7 B3 H3 120.5 . . ?
B2 B3 H3 130.9 . . ?
B4 B3 H3 131.2 . . ?
B1 B4 B8 112.0(3) . . ?
B1 B4 B7 112.0(3) . . ?
B8 B4 B7 60.7(2) . . ?
B1 B4 B5 57.4(2) . . ?
B8 B4 B5 58.9(2) . . ?
B7 B4 B5 101.2(3) . . ?
B1 B4 B3 57.3(2) . . ?
B8 B4 B3 101.7(3) . . ?
B7 B4 B3 59.3(2) . . ?
B5 B4 B3 89.5(2) . . ?
B1 B4 H4 118.2 . . ?
B8 B4 H4 120.5 . . ?
B7 B4 H4 120.6 . . ?
B5 B4 H4 131.6 . . ?
B3 B4 H4 131.3 . . ?
B1 B5 B8 111.8(3) . . ?
B1 B5 B9 112.8(3) . . ?
B8 B5 B9 61.8(2) . . ?
B1 B5 B2 57.5(2) . . ?
B8 B5 B2 102.4(2) . . ?
B9 B5 B2 59.8(2) . . ?
B1 B5 B4 56.6(2) . . ?
B8 B5 B4 59.6(2) . . ?
B9 B5 B4 103.0(3) . . ?
B2 B5 B4 89.8(2) . . ?
B1 B5 H5 118.5 . . ?
B8 B5 H5 120.1 . . ?
B9 B5 H5 119.3 . . ?
B2 B5 H5 131.1 . . ?
B4 B5 H5 131.2 . . ?
B10 B6 B3 112.5(3) . . ?
B10 B6 B2 111.5(3) . . ?
B3 B6 B2 60.6(2) . . ?
B10 B6 B7 57.5(2) . . ?
B3 B6 B7 59.8(2) . . ?
B2 B6 B7 102.0(2) . . ?
B10 B6 B9 56.7(2) . . ?
B3 B6 B9 102.4(2) . . ?
B2 B6 B9 59.6(2) . . ?
B7 B6 B9 90.3(2) . . ?
B10 B6 H6 118.5 . . ?
B3 B6 H6 119.9 . . ?
B2 B6 H6 120.6 . . ?
B7 B6 H6 130.8 . . ?
B9 B6 H6 131.0 . . ?
B10 B7 B3 112.0(3) . . ?
B10 B7 B4 112.0(3) . . ?
B3 B7 B4 61.1(2) . . ?
B10 B7 B6 57.4(2) . . ?
B3 B7 B6 59.4(2) . . ?
B4 B7 B6 102.5(3) . . ?
B10 B7 B8 57.1(2) . . ?
B3 B7 B8 102.0(3) . . ?
B4 B7 B8 59.4(2) . . ?
B6 B7 B8 90.4(2) . . ?
B10 B7 H7 118.5 . . ?
B3 B7 H7 120.3 . . ?
B4 B7 H7 120.1 . . ?
B6 B7 H7 130.8 . . ?
B8 B7 H7 131.1 . . ?
B10 B8 B5 111.7(3) . . ?
B10 B8 B4 112.8(3) . . ?
B5 B8 B4 61.5(2) . . ?
B10 B8 B7 57.5(2) . . ?
B5 B8 B7 102.4(3) . . ?
B4 B8 B7 59.9(2) . . ?
B10 B8 B9 56.7(2) . . ?
B5 B8 B9 59.4(2) . . ?
B4 B8 B9 102.7(3) . . ?
B7 B8 B9 90.0(2) . . ?
B10 B8 H8 118.5 . . ?
B5 B8 H8 120.2 . . ?
B4 B8 H8 119.4 . . ?
B7 B8 H8 130.9 . . ?
B9 B8 H8 131.3 . . ?
B10 B9 B5 111.5(3) . . ?
B10 B9 B2 111.8(3) . . ?
B5 B9 B2 60.8(2) . . ?
B10 B9 B6 57.4(2) . . ?
B5 B9 B6 101.7(3) . . ?
B2 B9 B6 59.2(2) . . ?
B10 B9 B8 57.0(2) . . ?
B5 B9 B8 58.9(2) . . ?
B2 B9 B8 101.1(3) . . ?
B6 B9 B8 89.4(2) . . ?
B10 B9 H9 118.5 . . ?
B5 B9 H9 120.6 . . ?
B2 B9 H9 120.6 . . ?
B6 B9 H9 131.3 . . ?
B8 B9 H9 131.8 . . ?
B9 B10 B8 66.3(2) . . ?
B9 B10 B6 65.9(2) . . ?
B8 B10 B6 99.8(3) . . ?
B9 B10 B7 100.3(3) . . ?
B8 B10 B7 65.3(2) . . ?
B6 B10 B7 65.0(2) . . ?
B9 B10 Ir2 116.8(2) . . ?
B8 B10 Ir2 130.9(2) . . ?
B6 B10 Ir2 127.2(2) . . ?
B7 B10 Ir2 142.8(3) . . ?
B9 B10 H10 154(2) . . ?
B8 B10 H10 114(2) . . ?
B6 B10 H10 135(2) . . ?
B7 B10 H10 103(2) . . ?
Ir2 B10 H10 42(2) . . ?
B16 B11 C1 100.3(3) . . ?
B16 B11 C2 99.5(3) . . ?
C1 B11 C2 53.97(19) . . ?
B16 B11 B12 59.7(3) . . ?
C1 B11 B12 56.1(2) . . ?
C2 B11 B12 99.1(3) . . ?
B16 B11 B15 58.7(3) . . ?
C1 B11 B15 98.7(3) . . ?
C2 B11 B15 55.4(2) . . ?
B12 B11 B15 104.7(3) . . ?
B16 B11 Ir1 139.0(3) . . ?
C1 B11 Ir1 114.8(2) . . ?
C2 B11 Ir1 117.8(2) . . ?
B12 B11 Ir1 124.4(3) . . ?
B15 B11 Ir1 130.2(3) . . ?
C1 B12 B17 103.5(3) . . ?
C1 B12 B16 104.5(3) . . ?
B17 B12 B16 60.6(3) . . ?
C1 B12 B11 61.9(2) . . ?
B17 B12 B11 110.0(3) . . ?
B16 B12 B11 59.6(2) . . ?
C1 B12 B13 58.4(2) . . ?
B17 B12 B13 58.9(3) . . ?
B16 B12 B13 107.8(3) . . ?
B11 B12 B13 111.7(3) . . ?
C1 B12 H12 124.8 . . ?
B17 B12 H12 122.7 . . ?
B16 B12 H12 123.0 . . ?
B11 B12 H12 118.5 . . ?
B13 B12 H12 121.0 . . ?
C1 B13 B17 103.3(3) . . ?
C1 B13 B18 104.6(3) . . ?
B17 B13 B18 61.0(3) . . ?
C1 B13 B14 59.4(2) . . ?
B17 B13 B14 108.0(3) . . ?
B18 B13 B14 59.4(3) . . ?
C1 B13 B12 57.5(2) . . ?
B17 B13 B12 59.6(3) . . ?
B18 B13 B12 108.5(3) . . ?
B14 B13 B12 107.8(3) . . ?
C1 B13 H13 125.5 . . ?
B17 B13 H13 122.6 . . ?
B18 B13 H13 121.9 . . ?
B14 B13 H13 121.4 . . ?
B12 B13 H13 121.8 . . ?
C2 B14 C1 56.3(2) . . ?
C2 B14 B18 104.1(3) . . ?
C1 B14 B18 104.1(3) . . ?
C2 B14 B19 58.3(2) . . ?
C1 B14 B19 103.9(3) . . ?
B18 B14 B19 60.3(3) . . ?
C2 B14 B13 103.5(3) . . ?
C1 B14 B13 58.2(2) . . ?
B18 B14 B13 60.1(3) . . ?
B19 B14 B13 107.9(3) . . ?
C2 B14 H14 125.4 . . ?
C1 B14 H14 125.3 . . ?
B18 B14 H14 123.0 . . ?
B19 B14 H14 122.2 . . ?
B13 B14 H14 122.4 . . ?
C2 B15 B16 104.7(3) . . ?
C2 B15 B20 103.9(3) . . ?
B16 B15 B20 60.4(3) . . ?
C2 B15 B19 58.4(2) . . ?
B16 B15 B19 108.1(3) . . ?
B20 B15 B19 59.4(3) . . ?
C2 B15 B11 61.6(2) . . ?
B16 B15 B11 59.5(3) . . ?
B20 B15 B11 109.5(3) . . ?
B19 B15 B11 111.3(3) . . ?
C2 B15 H15 124.7 . . ?
B16 B15 H15 122.9 . . ?
B20 B15 H15 122.7 . . ?
B19 B15 H15 120.8 . . ?
B11 B15 H15 119.0 . . ?
B15 B16 B11 61.8(2) . . ?
B15 B16 B12 107.7(3) . . ?
B11 B16 B12 60.7(2) . . ?
B15 B16 B20 60.2(3) . . ?
B11 B16 B20 111.2(3) . . ?
B12 B16 B20 107.5(3) . . ?
B15 B16 B17 107.6(3) . . ?
B11 B16 B17 109.9(3) . . ?
B12 B16 B17 59.4(3) . . ?
B20 B16 B17 59.7(3) . . ?
B15 B16 H16 121.7 . . ?
B11 B16 H16 119.1 . . ?
B12 B16 H16 122.5 . . ?
B20 B16 H16 121.1 . . ?
B17 B16 H16 121.9 . . ?
B13 B17 B12 61.5(3) . . ?
B13 B17 B20 108.2(3) . . ?
B12 B17 B20 108.1(3) . . ?
B13 B17 B16 109.3(3) . . ?
B12 B17 B16 60.0(3) . . ?
B20 B17 B16 59.9(3) . . ?
B13 B17 B18 59.8(3) . . ?
B12 B17 B18 109.0(3) . . ?
B20 B17 B18 60.1(3) . . ?
B16 B17 B18 108.5(3) . . ?
B13 B17 H17 120.9 . . ?
B12 B17 H17 121.1 . . ?
B20 B17 H17 121.9 . . ?
B16 B17 H17 121.4 . . ?
B18 B17 H17 121.4 . . ?
B14 B18 B19 60.0(3) . . ?
B14 B18 B13 60.5(3) . . ?
B19 B18 B13 108.0(3) . . ?
B14 B18 B20 107.7(3) . . ?
B19 B18 B20 59.8(3) . . ?
B13 B18 B20 107.2(3) . . ?
B14 B18 B17 107.4(3) . . ?
B19 B18 B17 107.2(3) . . ?
B13 B18 B17 59.1(3) . . ?
B20 B18 B17 59.6(3) . . ?
B14 B18 H18 121.6 . . ?
B19 B18 H18 121.9 . . ?
B13 B18 H18 121.9 . . ?
B20 B18 H18 122.2 . . ?
B17 B18 H18 122.5 . . ?
C2 B19 B14 59.7(2) . . ?
C2 B19 B18 104.8(3) . . ?
B14 B19 B18 59.8(3) . . ?
C2 B19 B20 103.3(3) . . ?
B14 B19 B20 108.3(3) . . ?
B18 B19 B20 60.7(3) . . ?
C2 B19 B15 57.4(2) . . ?
B14 B19 B15 108.3(3) . . ?
B18 B19 B15 108.6(3) . . ?
B20 B19 B15 59.8(3) . . ?
C2 B19 H19 125.4 . . ?
B14 B19 H19 120.9 . . ?
B18 B19 H19 121.9 . . ?
B20 B19 H19 122.6 . . ?
B15 B19 H19 121.7 . . ?
B19 B20 B15 60.8(3) . . ?
B19 B20 B17 107.5(3) . . ?
B15 B20 B17 107.5(3) . . ?
B19 B20 B16 108.4(3) . . ?
B15 B20 B16 59.5(3) . . ?
B17 B20 B16 60.4(3) . . ?
B19 B20 B18 59.5(3) . . ?
B15 B20 B18 108.4(3) . . ?
B17 B20 B18 60.3(3) . . ?
B16 B20 B18 109.0(4) . . ?
B19 B20 H20 121.7 . . ?
B15 B20 H20 121.8 . . ?
B17 B20 H20 122.0 . . ?
B16 B20 H20 121.3 . . ?
B18 B20 H20 121.3 . . ?
B26 B21 C6 98.9(3) . . ?
B26 B21 B25 58.6(3) . . ?
C6 B21 B25 55.4(2) . . ?
B26 B21 C5 99.3(3) . . ?
C6 B21 C5 53.5(2) . . ?
B25 B21 C5 98.2(3) . . ?
B26 B21 B22 59.0(3) . . ?
C6 B21 B22 98.6(3) . . ?
B25 B21 B22 104.1(3) . . ?
C5 B21 B22 56.0(2) . . ?
B26 B21 Ir2 139.2(3) . . ?
C6 B21 Ir2 118.9(2) . . ?
B25 B21 Ir2 131.3(3) . . ?
C5 B21 Ir2 114.9(2) . . ?
B22 B21 Ir2 123.7(3) . . ?
C5 B22 B26 103.9(3) . . ?
C5 B22 B27 103.6(3) . . ?
B26 B22 B27 60.4(3) . . ?
C5 B22 B23 58.6(2) . . ?
B26 B22 B23 107.4(4) . . ?
B27 B22 B23 58.9(3) . . ?
C5 B22 B21 61.5(2) . . ?
B26 B22 B21 59.6(3) . . ?
B27 B22 B21 110.1(4) . . ?
B23 B22 B21 111.8(3) . . ?
C5 B22 H22 125.0 . . ?
B26 B22 H22 123.4 . . ?
B27 B22 H22 122.6 . . ?
B23 B22 H22 121.0 . . ?
B21 B22 H22 118.5 . . ?
C5 B23 B27 103.9(3) . . ?
C5 B23 B28 104.3(3) . . ?
B27 B23 B28 60.8(3) . . ?
C5 B23 B24 59.0(2) . . ?
B27 B23 B24 108.0(4) . . ?
B28 B23 B24 59.3(3) . . ?
C5 B23 B22 57.9(2) . . ?
B27 B23 B22 60.2(3) . . ?
B28 B23 B22 108.7(4) . . ?
B24 B23 B22 108.0(3) . . ?
C5 B23 H23 125.4 . . ?
B27 B23 H23 122.3 . . ?
B28 B23 H23 122.2 . . ?
B24 B23 H23 121.5 . . ?
B22 B23 H23 121.4 . . ?
C5 B24 C6 55.8(2) . . ?
C5 B24 B28 104.1(3) . . ?
C6 B24 B28 104.1(4) . . ?
C5 B24 B29 103.7(3) . . ?
C6 B24 B29 58.3(3) . . ?
B28 B24 B29 60.6(3) . . ?
C5 B24 B23 58.5(2) . . ?
C6 B24 B23 103.2(3) . . ?
B28 B24 B23 59.7(3) . . ?
B29 B24 B23 107.9(4) . . ?
C5 B24 H24 125.3 . . ?
C6 B24 H24 125.6 . . ?
B28 B24 H24 122.9 . . ?
B29 B24 H24 122.1 . . ?
B23 B24 H24 122.5 . . ?
C6 B25 B26 105.0(4) . . ?
C6 B25 B30 103.4(4) . . ?
B26 B25 B30 60.6(3) . . ?
C6 B25 B21 62.0(2) . . ?
B26 B25 B21 60.2(3) . . ?
B30 B25 B21 110.5(4) . . ?
C6 B25 B29 58.5(3) . . ?
B26 B25 B29 107.8(4) . . ?
B30 B25 B29 58.6(3) . . ?
B21 B25 B29 112.1(3) . . ?
C6 B25 H25 124.7 . . ?
B26 B25 H25 122.7 . . ?
B30 B25 H25 122.8 . . ?
B21 B25 H25 118.0 . . ?
B29 B25 H25 121.1 . . ?
B25 B26 B22 108.0(3) . . ?
B25 B26 B21 61.2(3) . . ?
B22 B26 B21 61.5(3) . . ?
B25 B26 B30 60.5(3) . . ?
B22 B26 B30 107.7(4) . . ?
B21 B26 B30 111.2(4) . . ?
B25 B26 B27 108.3(4) . . ?
B22 B26 B27 60.0(3) . . ?
B21 B26 B27 111.4(4) . . ?
B30 B26 B27 59.7(3) . . ?
B25 B26 H26 121.7 . . ?
B22 B26 H26 122.1 . . ?
B21 B26 H26 118.7 . . ?
B30 B26 H26 121.2 . . ?
B27 B26 H26 121.0 . . ?
B23 B27 B30 107.4(4) . . ?
B23 B27 B28 59.7(3) . . ?
B30 B27 B28 59.7(3) . . ?
B23 B27 B22 60.9(3) . . ?
B30 B27 B22 107.6(4) . . ?
B28 B27 B22 108.4(4) . . ?
B23 B27 B26 108.3(3) . . ?
B30 B27 B26 60.1(3) . . ?
B28 B27 B26 108.1(4) . . ?
B22 B27 B26 59.5(3) . . ?
B23 B27 H27 121.6 . . ?
B30 B27 H27 122.2 . . ?
B28 B27 H27 121.7 . . ?
B22 B27 H27 121.5 . . ?
B26 B27 H27 121.7 . . ?
B24 B28 B23 60.9(3) . . ?
B24 B28 B29 59.7(3) . . ?
B23 B28 B29 108.2(3) . . ?
B24 B28 B30 107.5(3) . . ?
B23 B28 B30 107.6(4) . . ?
B29 B28 B30 59.3(3) . . ?
B24 B28 B27 108.3(3) . . ?
B23 B28 B27 59.5(3) . . ?
B29 B28 B27 107.6(4) . . ?
B30 B28 B27 60.0(4) . . ?
B24 B28 H28 121.4 . . ?
B23 B28 H28 121.5 . . ?
B29 B28 H28 122.1 . . ?
B30 B28 H28 122.3 . . ?
B27 B28 H28 121.8 . . ?
C6 B29 B30 103.4(4) . . ?
C6 B29 B24 60.0(3) . . ?
B30 B29 B24 108.2(4) . . ?
C6 B29 B28 104.7(4) . . ?
B30 B29 B28 60.3(3) . . ?
B24 B29 B28 59.6(3) . . ?
C6 B29 B25 56.9(3) . . ?
B30 B29 B25 60.2(3) . . ?
B24 B29 B25 108.0(3) . . ?
B28 B29 B25 108.2(4) . . ?
C6 B29 H29 125.4 . . ?
B30 B29 H29 122.6 . . ?
B24 B29 H29 120.9 . . ?
B28 B29 H29 122.2 . . ?
B25 B29 H29 121.9 . . ?
B29 B30 B28 60.3(3) . . ?
B29 B30 B27 108.5(4) . . ?
B28 B30 B27 60.2(3) . . ?
B29 B30 B25 61.2(3) . . ?
B28 B30 B25 109.0(4) . . ?
B27 B30 B25 107.5(4) . . ?
B29 B30 B26 108.5(3) . . ?
B28 B30 B26 108.7(4) . . ?
B27 B30 B26 60.3(3) . . ?
B25 B30 B26 58.9(3) . . ?
B29 B30 H30 121.0 . . ?
B28 B30 H30 121.1 . . ?
B27 B30 H30 121.8 . . ?
B25 B30 H30 121.7 . . ?
B26 B30 H30 121.8 . . ?
C3 C1 C2 115.9(3) . . ?
C3 C1 B12 120.2(3) . . ?
C2 C1 B12 111.1(3) . . ?
C3 C1 B13 124.0(3) . . ?
C2 C1 B13 111.2(3) . . ?
B12 C1 B13 64.2(2) . . ?
C3 C1 B14 118.0(3) . . ?
C2 C1 B14 61.8(2) . . ?
B12 C1 B14 115.8(3) . . ?
B13 C1 B14 62.4(2) . . ?
C3 C1 B11 110.6(3) . . ?
C2 C1 B11 63.1(2) . . ?
B12 C1 B11 62.1(2) . . ?
B13 C1 B11 116.7(3) . . ?
B14 C1 B11 117.6(3) . . ?
C1 C2 B15 111.9(3) . . ?
C1 C2 B19 111.3(3) . . ?
B15 C2 B19 64.2(3) . . ?
C1 C2 B14 61.9(2) . . ?
B15 C2 B14 115.8(3) . . ?
B19 C2 B14 61.9(3) . . ?
C1 C2 B11 63.0(2) . . ?
B15 C2 B11 63.0(2) . . ?
B19 C2 B11 117.3(3) . . ?
B14 C2 B11 117.6(3) . . ?
C1 C2 H2A 115(2) . . ?
B15 C2 H2A 122(2) . . ?
B19 C2 H2A 122(2) . . ?
B14 C2 H2A 115(2) . . ?
B11 C2 H2A 113(2) . . ?
C1 C3 S1 119.5(2) . . ?
C1 C3 S2 115.6(3) . . ?
S1 C3 S2 124.9(2) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 116.2(3) . . ?
C7 C5 B22 119.9(3) . . ?
C6 C5 B22 111.1(3) . . ?
C7 C5 B23 124.0(3) . . ?
C6 C5 B23 111.5(3) . . ?
B22 C5 B23 63.5(3) . . ?
C7 C5 B24 118.4(3) . . ?
C6 C5 B24 62.3(2) . . ?
B22 C5 B24 115.5(3) . . ?
B23 C5 B24 62.5(3) . . ?
C7 C5 B21 110.3(3) . . ?
C6 C5 B21 62.9(2) . . ?
B22 C5 B21 62.5(2) . . ?
B23 C5 B21 116.6(3) . . ?
B24 C5 B21 117.8(3) . . ?
C5 C6 B25 112.0(3) . . ?
C5 C6 B29 111.3(3) . . ?
B25 C6 B29 64.7(3) . . ?
C5 C6 B24 61.9(2) . . ?
B25 C6 B24 115.8(3) . . ?
B29 C6 B24 61.7(3) . . ?
C5 C6 B21 63.7(2) . . ?
B25 C6 B21 62.6(3) . . ?
B29 C6 B21 117.7(3) . . ?
B24 C6 B21 118.2(3) . . ?
C5 C6 H6A 119(3) . . ?
B25 C6 H6A 118(3) . . ?
B29 C6 H6A 121(3) . . ?
B24 C6 H6A 118(3) . . ?
B21 C6 H6A 112(3) . . ?
C5 C7 S3 119.5(3) . . ?
C5 C7 S4 115.4(3) . . ?
S3 C7 S4 125.1(2) . . ?
S4 C8 H8A 109.5 . . ?
S4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C13 107.7(3) . . ?
C10 C9 C14 127.2(4) . . ?
C13 C9 C14 124.0(4) . . ?
C10 C9 Ir1 72.27(19) . . ?
C13 C9 Ir1 74.41(19) . . ?
C14 C9 Ir1 128.3(3) . . ?
C9 C10 C11 107.7(3) . . ?
C9 C10 C15 126.2(4) . . ?
C11 C10 C15 125.7(4) . . ?
C9 C10 Ir1 70.14(19) . . ?
C11 C10 Ir1 71.21(19) . . ?
C15 C10 Ir1 129.7(3) . . ?
C10 C11 C12 108.0(3) . . ?
C10 C11 C16 126.2(4) . . ?
C12 C11 C16 125.1(4) . . ?
C10 C11 Ir1 71.37(19) . . ?
C12 C11 Ir1 74.76(19) . . ?
C16 C11 Ir1 127.1(3) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 C17 126.0(4) . . ?
C11 C12 C17 126.4(4) . . ?
C13 C12 Ir1 70.93(19) . . ?
C11 C12 Ir1 68.04(18) . . ?
C17 C12 Ir1 130.5(3) . . ?
C12 C13 C9 108.9(3) . . ?
C12 C13 C18 126.1(4) . . ?
C9 C13 C18 124.9(4) . . ?
C12 C13 Ir1 73.52(19) . . ?
C9 C13 Ir1 68.19(18) . . ?
C18 C13 Ir1 126.8(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 108.2(4) . . ?
C23 C19 C24 124.1(5) . . ?
C20 C19 C24 127.2(5) . . ?
C23 C19 Ir2 70.6(2) . . ?
C20 C19 Ir2 70.7(2) . . ?
C24 C19 Ir2 130.6(3) . . ?
C19 C20 C21 107.8(4) . . ?
C19 C20 C25 126.4(6) . . ?
C21 C20 C25 125.0(6) . . ?
C19 C20 Ir2 71.9(2) . . ?
C21 C20 Ir2 75.0(2) . . ?
C25 C20 Ir2 126.4(3) . . ?
C22 C21 C20 106.8(4) . . ?
C22 C21 C26 126.1(5) . . ?
C20 C21 C26 126.8(5) . . ?
C22 C21 Ir2 71.4(2) . . ?
C20 C21 Ir2 67.6(2) . . ?
C26 C21 Ir2 131.1(3) . . ?
C21 C22 C23 109.3(4) . . ?
C21 C22 C27 125.1(5) . . ?
C23 C22 C27 125.5(5) . . ?
C21 C22 Ir2 73.2(2) . . ?
C23 C22 Ir2 68.3(2) . . ?
C27 C22 Ir2 127.4(3) . . ?
C19 C23 C22 107.4(4) . . ?
C19 C23 C28 127.9(5) . . ?
C22 C23 C28 123.9(4) . . ?
C19 C23 Ir2 72.3(2) . . ?
C22 C23 Ir2 74.4(2) . . ?
C28 C23 Ir2 126.7(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
B4 B1 B2 B6 -33.0(3) . . . . ?
B3 B1 B2 B6 24.5(3) . . . . ?
B5 B1 B2 B6 -90.4(3) . . . . ?
Ir1 B1 B2 B6 145.0(3) . . . . ?
B4 B1 B2 B9 33.9(3) . . . . ?
B3 B1 B2 B9 91.4(3) . . . . ?
B5 B1 B2 B9 -23.5(3) . . . . ?
Ir1 B1 B2 B9 -148.1(3) . . . . ?
B4 B1 B2 B3 -57.5(2) . . . . ?
B5 B1 B2 B3 -114.9(3) . . . . ?
Ir1 B1 B2 B3 120.6(4) . . . . ?
B4 B1 B2 B5 57.5(2) . . . . ?
B3 B1 B2 B5 114.9(3) . . . . ?
Ir1 B1 B2 B5 -124.5(4) . . . . ?
B4 B1 B3 B6 90.2(3) . . . . ?
B5 B1 B3 B6 32.0(3) . . . . ?
B2 B1 B3 B6 -24.5(3) . . . . ?
Ir1 B1 B3 B6 -163.5(2) . . . . ?
B4 B1 B3 B7 24.0(3) . . . . ?
B5 B1 B3 B7 -34.2(3) . . . . ?
B2 B1 B3 B7 -90.7(3) . . . . ?
Ir1 B1 B3 B7 130.3(3) . . . . ?
B4 B1 B3 B2 114.7(3) . . . . ?
B5 B1 B3 B2 56.5(2) . . . . ?
Ir1 B1 B3 B2 -139.0(3) . . . . ?
B5 B1 B3 B4 -58.2(2) . . . . ?
B2 B1 B3 B4 -114.7(3) . . . . ?
Ir1 B1 B3 B4 106.3(3) . . . . ?
B6 B2 B3 B1 -153.6(3) . . . . ?
B9 B2 B3 B1 -108.6(3) . . . . ?
B5 B2 B3 B1 -49.8(2) . . . . ?
B1 B2 B3 B6 153.6(3) . . . . ?
B9 B2 B3 B6 45.1(2) . . . . ?
B5 B2 B3 B6 103.8(2) . . . . ?
B1 B2 B3 B7 108.2(3) . . . . ?
B6 B2 B3 B7 -45.4(2) . . . . ?
B9 B2 B3 B7 -0.3(3) . . . . ?
B5 B2 B3 B7 58.4(3) . . . . ?
B1 B2 B3 B4 49.3(2) . . . . ?
B6 B2 B3 B4 -104.3(2) . . . . ?
B9 B2 B3 B4 -59.2(3) . . . . ?
B5 B2 B3 B4 -0.5(2) . . . . ?
B3 B1 B4 B8 -90.0(3) . . . . ?
B5 B1 B4 B8 23.4(3) . . . . ?
B2 B1 B4 B8 -33.5(3) . . . . ?
Ir1 B1 B4 B8 147.9(2) . . . . ?
B3 B1 B4 B7 -24.0(3) . . . . ?
B5 B1 B4 B7 89.4(3) . . . . ?
B2 B1 B4 B7 32.6(3) . . . . ?
Ir1 B1 B4 B7 -146.1(2) . . . . ?
B3 B1 B4 B5 -113.4(3) . . . . ?
B2 B1 B4 B5 -56.9(2) . . . . ?
Ir1 B1 B4 B5 124.5(3) . . . . ?
B5 B1 B4 B3 113.4(3) . . . . ?
B2 B1 B4 B3 56.5(2) . . . . ?
Ir1 B1 B4 B3 -122.1(3) . . . . ?
B6 B3 B4 B1 -109.1(3) . . . . ?
B7 B3 B4 B1 -154.0(3) . . . . ?
B2 B3 B4 B1 -50.2(2) . . . . ?
B1 B3 B4 B8 108.7(3) . . . . ?
B6 B3 B4 B8 -0.3(3) . . . . ?
B7 B3 B4 B8 -45.2(2) . . . . ?
B2 B3 B4 B8 58.6(3) . . . . ?
B1 B3 B4 B7 154.0(3) . . . . ?
B6 B3 B4 B7 44.9(2) . . . . ?
B2 B3 B4 B7 103.8(3) . . . . ?
B1 B3 B4 B5 50.7(2) . . . . ?
B6 B3 B4 B5 -58.4(3) . . . . ?
B7 B3 B4 B5 -103.3(3) . . . . ?
B2 B3 B4 B5 0.5(2) . . . . ?
B4 B1 B5 B8 -23.5(3) . . . . ?
B3 B1 B5 B8 34.7(3) . . . . ?
B2 B1 B5 B8 91.1(3) . . . . ?
Ir1 B1 B5 B8 -129.3(3) . . . . ?
B4 B1 B5 B9 -90.9(3) . . . . ?
B3 B1 B5 B9 -32.6(3) . . . . ?
B2 B1 B5 B9 23.7(3) . . . . ?
Ir1 B1 B5 B9 163.4(2) . . . . ?
B4 B1 B5 B2 -114.6(3) . . . . ?
B3 B1 B5 B2 -56.3(2) . . . . ?
Ir1 B1 B5 B2 139.7(3) . . . . ?
B3 B1 B5 B4 58.3(2) . . . . ?
B2 B1 B5 B4 114.6(3) . . . . ?
Ir1 B1 B5 B4 -105.7(3) . . . . ?
B6 B2 B5 B1 108.9(3) . . . . ?
B9 B2 B5 B1 154.6(3) . . . . ?
B3 B2 B5 B1 49.9(2) . . . . ?
B1 B2 B5 B8 -108.1(3) . . . . ?
B6 B2 B5 B8 0.8(3) . . . . ?
B9 B2 B5 B8 46.5(2) . . . . ?
B3 B2 B5 B8 -58.2(3) . . . . ?
B1 B2 B5 B9 -154.6(3) . . . . ?
B6 B2 B5 B9 -45.7(2) . . . . ?
B3 B2 B5 B9 -104.7(3) . . . . ?
B1 B2 B5 B4 -49.4(2) . . . . ?
B6 B2 B5 B4 59.5(3) . . . . ?
B9 B2 B5 B4 105.2(3) . . . . ?
B3 B2 B5 B4 0.5(2) . . . . ?
B8 B4 B5 B1 -154.5(3) . . . . ?
B7 B4 B5 B1 -109.1(3) . . . . ?
B3 B4 B5 B1 -50.6(2) . . . . ?
B1 B4 B5 B8 154.5(3) . . . . ?
B7 B4 B5 B8 45.5(2) . . . . ?
B3 B4 B5 B8 104.0(3) . . . . ?
B1 B4 B5 B9 108.9(3) . . . . ?
B8 B4 B5 B9 -45.6(2) . . . . ?
B7 B4 B5 B9 -0.2(3) . . . . ?
B3 B4 B5 B9 58.3(3) . . . . ?
B1 B4 B5 B2 50.1(2) . . . . ?
B8 B4 B5 B2 -104.5(2) . . . . ?
B7 B4 B5 B2 -59.0(3) . . . . ?
B3 B4 B5 B2 -0.5(2) . . . . ?
B1 B3 B6 B10 -78.9(4) . . . . ?
B7 B3 B6 B10 24.1(3) . . . . ?
B2 B3 B6 B10 -102.9(3) . . . . ?
B4 B3 B6 B10 -20.2(3) . . . . ?
B1 B3 B6 B2 24.0(3) . . . . ?
B7 B3 B6 B2 127.0(3) . . . . ?
B4 B3 B6 B2 82.7(3) . . . . ?
B1 B3 B6 B7 -103.0(3) . . . . ?
B2 B3 B6 B7 -127.0(3) . . . . ?
B4 B3 B6 B7 -44.3(2) . . . . ?
B1 B3 B6 B9 -20.0(3) . . . . ?
B7 B3 B6 B9 83.0(3) . . . . ?
B2 B3 B6 B9 -44.0(2) . . . . ?
B4 B3 B6 B9 38.7(3) . . . . ?
B1 B2 B6 B10 80.6(3) . . . . ?
B9 B2 B6 B10 -23.6(3) . . . . ?
B3 B2 B6 B10 104.5(3) . . . . ?
B5 B2 B6 B10 21.0(3) . . . . ?
B1 B2 B6 B3 -23.9(3) . . . . ?
B9 B2 B6 B3 -128.1(3) . . . . ?
B5 B2 B6 B3 -83.5(3) . . . . ?
B1 B2 B6 B7 21.0(3) . . . . ?
B9 B2 B6 B7 -83.2(3) . . . . ?
B3 B2 B6 B7 44.9(2) . . . . ?
B5 B2 B6 B7 -38.6(3) . . . . ?
B1 B2 B6 B9 104.2(3) . . . . ?
B3 B2 B6 B9 128.1(3) . . . . ?
B5 B2 B6 B9 44.6(2) . . . . ?
B1 B3 B7 B10 80.6(3) . . . . ?
B6 B3 B7 B10 -24.0(3) . . . . ?
B2 B3 B7 B10 20.8(3) . . . . ?
B4 B3 B7 B10 103.8(3) . . . . ?
B1 B3 B7 B4 -23.2(3) . . . . ?
B6 B3 B7 B4 -127.8(3) . . . . ?
B2 B3 B7 B4 -83.0(2) . . . . ?
B1 B3 B7 B6 104.6(3) . . . . ?
B2 B3 B7 B6 44.8(2) . . . . ?
B4 B3 B7 B6 127.8(3) . . . . ?
B1 B3 B7 B8 21.4(3) . . . . ?
B6 B3 B7 B8 -83.2(3) . . . . ?
B2 B3 B7 B8 -38.4(3) . . . . ?
B4 B3 B7 B8 44.6(2) . . . . ?
B1 B4 B7 B10 -80.4(4) . . . . ?
B8 B4 B7 B10 23.2(3) . . . . ?
B5 B4 B7 B10 -21.2(3) . . . . ?
B3 B4 B7 B10 -103.9(3) . . . . ?
B1 B4 B7 B3 23.5(3) . . . . ?
B8 B4 B7 B3 127.1(3) . . . . ?
B5 B4 B7 B3 82.7(3) . . . . ?
B1 B4 B7 B6 -20.7(3) . . . . ?
B8 B4 B7 B6 82.9(3) . . . . ?
B5 B4 B7 B6 38.5(3) . . . . ?
B3 B4 B7 B6 -44.2(2) . . . . ?
B1 B4 B7 B8 -103.6(3) . . . . ?
B5 B4 B7 B8 -44.4(2) . . . . ?
B3 B4 B7 B8 -127.1(3) . . . . ?
B3 B6 B7 B10 153.4(3) . . . . ?
B2 B6 B7 B10 108.1(3) . . . . ?
B9 B6 B7 B10 49.2(2) . . . . ?
B10 B6 B7 B3 -153.4(3) . . . . ?
B2 B6 B7 B3 -45.4(2) . . . . ?
B9 B6 B7 B3 -104.2(2) . . . . ?
B10 B6 B7 B4 -108.3(3) . . . . ?
B3 B6 B7 B4 45.1(2) . . . . ?
B2 B6 B7 B4 -0.2(3) . . . . ?
B9 B6 B7 B4 -59.1(3) . . . . ?
B10 B6 B7 B8 -49.6(2) . . . . ?
B3 B6 B7 B8 103.8(2) . . . . ?
B2 B6 B7 B8 58.4(3) . . . . ?
B9 B6 B7 B8 -0.5(2) . . . . ?
B1 B5 B8 B10 -82.3(4) . . . . ?
B9 B5 B8 B10 22.7(3) . . . . ?
B2 B5 B8 B10 -22.6(4) . . . . ?
B4 B5 B8 B10 -105.0(3) . . . . ?
B1 B5 B8 B4 22.8(3) . . . . ?
B9 B5 B8 B4 127.8(3) . . . . ?
B2 B5 B8 B4 82.4(3) . . . . ?
B1 B5 B8 B7 -22.5(3) . . . . ?
B9 B5 B8 B7 82.5(3) . . . . ?
B2 B5 B8 B7 37.1(3) . . . . ?
B4 B5 B8 B7 -45.3(2) . . . . ?
B1 B5 B8 B9 -105.0(3) . . . . ?
B2 B5 B8 B9 -45.3(2) . . . . ?
B4 B5 B8 B9 -127.8(3) . . . . ?
B1 B4 B8 B10 80.2(4) . . . . ?
B7 B4 B8 B10 -23.5(3) . . . . ?
B5 B4 B8 B10 103.2(3) . . . . ?
B3 B4 B8 B10 20.9(4) . . . . ?
B1 B4 B8 B5 -23.0(3) . . . . ?
B7 B4 B8 B5 -126.7(3) . . . . ?
B3 B4 B8 B5 -82.2(3) . . . . ?
B1 B4 B8 B7 103.7(3) . . . . ?
B5 B4 B8 B7 126.7(3) . . . . ?
B3 B4 B8 B7 44.4(2) . . . . ?
B1 B4 B8 B9 21.2(3) . . . . ?
B7 B4 B8 B9 -82.4(3) . . . . ?
B5 B4 B8 B9 44.2(2) . . . . ?
B3 B4 B8 B9 -38.0(3) . . . . ?
B3 B7 B8 B10 108.6(3) . . . . ?
B4 B7 B8 B10 154.2(3) . . . . ?
B6 B7 B8 B10 49.8(2) . . . . ?
B10 B7 B8 B5 -108.0(3) . . . . ?
B3 B7 B8 B5 0.6(3) . . . . ?
B4 B7 B8 B5 46.2(2) . . . . ?
B6 B7 B8 B5 -58.1(3) . . . . ?
B10 B7 B8 B4 -154.2(3) . . . . ?
B3 B7 B8 B4 -45.6(2) . . . . ?
B6 B7 B8 B4 -104.3(3) . . . . ?
B10 B7 B8 B9 -49.4(2) . . . . ?
B3 B7 B8 B9 59.2(3) . . . . ?
B4 B7 B8 B9 104.8(3) . . . . ?
B6 B7 B8 B9 0.4(2) . . . . ?
B1 B5 B9 B10 80.6(4) . . . . ?
B8 B5 B9 B10 -22.8(3) . . . . ?
B2 B5 B9 B10 103.7(3) . . . . ?
B4 B5 B9 B10 21.6(4) . . . . ?
B1 B5 B9 B2 -23.1(3) . . . . ?
B8 B5 B9 B2 -126.5(3) . . . . ?
B4 B5 B9 B2 -82.1(3) . . . . ?
B1 B5 B9 B6 21.3(4) . . . . ?
B8 B5 B9 B6 -82.1(3) . . . . ?
B2 B5 B9 B6 44.4(2) . . . . ?
B4 B5 B9 B6 -37.7(3) . . . . ?
B1 B5 B9 B8 103.4(3) . . . . ?
B2 B5 B9 B8 126.5(3) . . . . ?
B4 B5 B9 B8 44.4(2) . . . . ?
B1 B2 B9 B10 -80.3(3) . . . . ?
B6 B2 B9 B10 23.8(3) . . . . ?
B3 B2 B9 B10 -20.4(3) . . . . ?
B5 B2 B9 B10 -103.3(3) . . . . ?
B1 B2 B9 B5 23.0(3) . . . . ?
B6 B2 B9 B5 127.1(3) . . . . ?
B3 B2 B9 B5 82.9(3) . . . . ?
B1 B2 B9 B6 -104.1(3) . . . . ?
B3 B2 B9 B6 -44.2(2) . . . . ?
B5 B2 B9 B6 -127.1(3) . . . . ?
B1 B2 B9 B8 -21.5(3) . . . . ?
B6 B2 B9 B8 82.6(3) . . . . ?
B3 B2 B9 B8 38.4(3) . . . . ?
B5 B2 B9 B8 -44.5(2) . . . . ?
B3 B6 B9 B10 -108.9(3) . . . . ?
B2 B6 B9 B10 -153.5(3) . . . . ?
B7 B6 B9 B10 -49.8(2) . . . . ?
B10 B6 B9 B5 108.2(3) . . . . ?
B3 B6 B9 B5 -0.7(3) . . . . ?
B2 B6 B9 B5 -45.3(2) . . . . ?
B7 B6 B9 B5 58.4(3) . . . . ?
B10 B6 B9 B2 153.5(3) . . . . ?
B3 B6 B9 B2 44.6(2) . . . . ?
B7 B6 B9 B2 103.7(3) . . . . ?
B10 B6 B9 B8 50.3(2) . . . . ?
B3 B6 B9 B8 -58.6(3) . . . . ?
B2 B6 B9 B8 -103.3(3) . . . . ?
B7 B6 B9 B8 0.4(2) . . . . ?
B5 B8 B9 B10 154.6(3) . . . . ?
B4 B8 B9 B10 109.1(3) . . . . ?
B7 B8 B9 B10 50.1(2) . . . . ?
B10 B8 B9 B5 -154.6(3) . . . . ?
B4 B8 B9 B5 -45.4(2) . . . . ?
B7 B8 B9 B5 -104.5(3) . . . . ?
B10 B8 B9 B2 -108.9(3) . . . . ?
B5 B8 B9 B2 45.7(2) . . . . ?
B4 B8 B9 B2 0.2(3) . . . . ?
B7 B8 B9 B2 -58.8(3) . . . . ?
B10 B8 B9 B6 -50.5(2) . . . . ?
B5 B8 B9 B6 104.1(3) . . . . ?
B4 B8 B9 B6 58.6(3) . . . . ?
B7 B8 B9 B6 -0.4(2) . . . . ?
B5 B9 B10 B8 23.3(3) . . . . ?
B2 B9 B10 B8 89.3(3) . . . . ?
B6 B9 B10 B8 113.6(3) . . . . ?
B5 B9 B10 B6 -90.3(3) . . . . ?
B2 B9 B10 B6 -24.3(3) . . . . ?
B8 B9 B10 B6 -113.6(3) . . . . ?
B5 B9 B10 B7 -33.8(3) . . . . ?
B2 B9 B10 B7 32.2(3) . . . . ?
B6 B9 B10 B7 56.5(2) . . . . ?
B8 B9 B10 B7 -57.1(2) . . . . ?
B5 B9 B10 Ir2 148.6(2) . . . . ?
B2 B9 B10 Ir2 -145.4(2) . . . . ?
B6 B9 B10 Ir2 -121.1(3) . . . . ?
B8 B9 B10 Ir2 125.3(3) . . . . ?
B5 B8 B10 B9 -23.4(3) . . . . ?
B4 B8 B10 B9 -90.5(3) . . . . ?
B7 B8 B10 B9 -114.7(3) . . . . ?
B5 B8 B10 B6 34.7(3) . . . . ?
B4 B8 B10 B6 -32.4(4) . . . . ?
B7 B8 B10 B6 -56.5(2) . . . . ?
B9 B8 B10 B6 58.1(3) . . . . ?
B5 B8 B10 B7 91.2(3) . . . . ?
B4 B8 B10 B7 24.1(3) . . . . ?
B9 B8 B10 B7 114.7(3) . . . . ?
B5 B8 B10 Ir2 -129.2(3) . . . . ?
B4 B8 B10 Ir2 163.7(2) . . . . ?
B7 B8 B10 Ir2 139.6(4) . . . . ?
B9 B8 B10 Ir2 -105.8(3) . . . . ?
B3 B6 B10 B9 90.4(3) . . . . ?
B2 B6 B10 B9 24.4(3) . . . . ?
B7 B6 B10 B9 115.1(3) . . . . ?
B3 B6 B10 B8 32.0(3) . . . . ?
B2 B6 B10 B8 -34.0(3) . . . . ?
B7 B6 B10 B8 56.7(3) . . . . ?
B9 B6 B10 B8 -58.4(3) . . . . ?
B3 B6 B10 B7 -24.7(3) . . . . ?
B2 B6 B10 B7 -90.7(3) . . . . ?
B9 B6 B10 B7 -115.1(3) . . . . ?
B3 B6 B10 Ir2 -163.3(2) . . . . ?
B2 B6 B10 Ir2 130.7(3) . . . . ?
B7 B6 B10 Ir2 -138.5(3) . . . . ?
B9 B6 B10 Ir2 106.3(3) . . . . ?
B3 B7 B10 B9 -32.6(3) . . . . ?
B4 B7 B10 B9 33.9(3) . . . . ?
B6 B7 B10 B9 -57.2(2) . . . . ?
B8 B7 B10 B9 57.8(3) . . . . ?
B3 B7 B10 B8 -90.4(3) . . . . ?
B4 B7 B10 B8 -23.9(3) . . . . ?
B6 B7 B10 B8 -114.9(3) . . . . ?
B3 B7 B10 B6 24.6(3) . . . . ?
B4 B7 B10 B6 91.1(3) . . . . ?
B8 B7 B10 B6 114.9(3) . . . . ?
B3 B7 B10 Ir2 143.8(3) . . . . ?
B4 B7 B10 Ir2 -149.7(3) . . . . ?
B6 B7 B10 Ir2 119.3(4) . . . . ?
B8 B7 B10 Ir2 -125.8(4) . . . . ?
B16 B11 B12 C1 -130.0(3) . . . . ?
C2 B11 B12 C1 -34.3(2) . . . . ?
B15 B11 B12 C1 -90.7(3) . . . . ?
Ir1 B11 B12 C1 98.8(3) . . . . ?
B16 B11 B12 B17 -35.0(3) . . . . ?
C1 B11 B12 B17 95.0(3) . . . . ?
C2 B11 B12 B17 60.7(3) . . . . ?
B15 B11 B12 B17 4.3(4) . . . . ?
Ir1 B11 B12 B17 -166.2(3) . . . . ?
C1 B11 B12 B16 130.0(3) . . . . ?
C2 B11 B12 B16 95.7(3) . . . . ?
B15 B11 B12 B16 39.2(3) . . . . ?
Ir1 B11 B12 B16 -131.3(3) . . . . ?
B16 B11 B12 B13 -98.5(4) . . . . ?
C1 B11 B12 B13 31.5(3) . . . . ?
C2 B11 B12 B13 -2.8(4) . . . . ?
B15 B11 B12 B13 -59.3(4) . . . . ?
Ir1 B11 B12 B13 130.3(3) . . . . ?
B17 B12 B13 C1 -133.7(3) . . . . ?
B16 B12 B13 C1 -96.4(3) . . . . ?
B11 B12 B13 C1 -32.7(3) . . . . ?
C1 B12 B13 B17 133.7(3) . . . . ?
B16 B12 B13 B17 37.3(3) . . . . ?
B11 B12 B13 B17 101.0(4) . . . . ?
C1 B12 B13 B18 95.8(3) . . . . ?
B17 B12 B13 B18 -38.0(3) . . . . ?
B16 B12 B13 B18 -0.6(4) . . . . ?
B11 B12 B13 B18 63.0(4) . . . . ?
C1 B12 B13 B14 32.9(3) . . . . ?
B17 B12 B13 B14 -100.8(4) . . . . ?
B16 B12 B13 B14 -63.5(4) . . . . ?
B11 B12 B13 B14 0.2(5) . . . . ?
C1 B13 B14 C2 34.8(3) . . . . ?
B17 B13 B14 C2 -60.3(4) . . . . ?
B18 B13 B14 C2 -98.7(3) . . . . ?
B12 B13 B14 C2 2.7(4) . . . . ?
B17 B13 B14 C1 -95.1(3) . . . . ?
B18 B13 B14 C1 -133.5(3) . . . . ?
B12 B13 B14 C1 -32.2(3) . . . . ?
C1 B13 B14 B18 133.5(3) . . . . ?
B17 B13 B14 B18 38.4(3) . . . . ?
B12 B13 B14 B18 101.4(4) . . . . ?
C1 B13 B14 B19 95.5(3) . . . . ?
B17 B13 B14 B19 0.4(4) . . . . ?
B18 B13 B14 B19 -38.0(3) . . . . ?
B12 B13 B14 B19 63.3(4) . . . . ?
B16 B11 B15 C2 130.8(3) . . . . ?
C1 B11 B15 C2 34.0(2) . . . . ?
B12 B11 B15 C2 91.1(3) . . . . ?
Ir1 B11 B15 C2 -99.2(3) . . . . ?
C1 B11 B15 B16 -96.8(3) . . . . ?
C2 B11 B15 B16 -130.8(3) . . . . ?
B12 B11 B15 B16 -39.7(3) . . . . ?
Ir1 B11 B15 B16 130.0(4) . . . . ?
B16 B11 B15 B20 35.2(3) . . . . ?
C1 B11 B15 B20 -61.6(3) . . . . ?
C2 B11 B15 B20 -95.6(3) . . . . ?
B12 B11 B15 B20 -4.5(4) . . . . ?
Ir1 B11 B15 B20 165.2(3) . . . . ?
B16 B11 B15 B19 99.0(4) . . . . ?
C1 B11 B15 B19 2.3(4) . . . . ?
C2 B11 B15 B19 -31.7(3) . . . . ?
B12 B11 B15 B19 59.3(4) . . . . ?
Ir1 B11 B15 B19 -130.9(3) . . . . ?
C2 B15 B16 B11 -43.5(3) . . . . ?
B20 B15 B16 B11 -141.3(3) . . . . ?
B19 B15 B16 B11 -104.6(3) . . . . ?
C2 B15 B16 B12 -2.6(4) . . . . ?
B20 B15 B16 B12 -100.4(3) . . . . ?
B19 B15 B16 B12 -63.7(4) . . . . ?
B11 B15 B16 B12 40.9(3) . . . . ?
C2 B15 B16 B20 97.8(3) . . . . ?
B19 B15 B16 B20 36.8(3) . . . . ?
B11 B15 B16 B20 141.3(3) . . . . ?
C2 B15 B16 B17 60.1(4) . . . . ?
B20 B15 B16 B17 -37.7(3) . . . . ?
B19 B15 B16 B17 -0.9(4) . . . . ?
B11 B15 B16 B17 103.6(4) . . . . ?
C1 B11 B16 B15 94.0(3) . . . . ?
C2 B11 B16 B15 39.2(3) . . . . ?
B12 B11 B16 B15 134.3(3) . . . . ?
Ir1 B11 B16 B15 -116.8(4) . . . . ?
C1 B11 B16 B12 -40.3(2) . . . . ?
C2 B11 B16 B12 -95.1(3) . . . . ?
B15 B11 B16 B12 -134.3(3) . . . . ?
Ir1 B11 B16 B12 108.9(4) . . . . ?
C1 B11 B16 B20 58.5(4) . . . . ?
C2 B11 B16 B20 3.7(4) . . . . ?
B12 B11 B16 B20 98.8(4) . . . . ?
B15 B11 B16 B20 -35.5(3) . . . . ?
Ir1 B11 B16 B20 -152.4(4) . . . . ?
C1 B11 B16 B17 -5.8(4) . . . . ?
C2 B11 B16 B17 -60.6(4) . . . . ?
B12 B11 B16 B17 34.5(3) . . . . ?
B15 B11 B16 B17 -99.8(4) . . . . ?
Ir1 B11 B16 B17 143.4(4) . . . . ?
C1 B12 B16 B15 2.8(4) . . . . ?
B17 B12 B16 B15 100.3(3) . . . . ?
B11 B12 B16 B15 -41.5(3) . . . . ?
B13 B12 B16 B15 63.7(4) . . . . ?
C1 B12 B16 B11 44.3(3) . . . . ?
B17 B12 B16 B11 141.8(3) . . . . ?
B13 B12 B16 B11 105.2(3) . . . . ?
C1 B12 B16 B20 -60.7(4) . . . . ?
B17 B12 B16 B20 36.9(3) . . . . ?
B11 B12 B16 B20 -104.9(3) . . . . ?
B13 B12 B16 B20 0.3(4) . . . . ?
C1 B12 B16 B17 -97.5(3) . . . . ?
B11 B12 B16 B17 -141.8(3) . . . . ?
B13 B12 B16 B17 -36.6(3) . . . . ?
C1 B13 B17 B12 38.8(3) . . . . ?
B18 B13 B17 B12 138.2(3) . . . . ?
B14 B13 B17 B12 100.5(3) . . . . ?
C1 B13 B17 B20 -62.3(4) . . . . ?
B18 B13 B17 B20 37.1(3) . . . . ?
B14 B13 B17 B20 -0.6(4) . . . . ?
B12 B13 B17 B20 -101.1(3) . . . . ?
C1 B13 B17 B16 1.3(4) . . . . ?
B18 B13 B17 B16 100.7(4) . . . . ?
B14 B13 B17 B16 63.1(4) . . . . ?
B12 B13 B17 B16 -37.5(3) . . . . ?
C1 B13 B17 B18 -99.4(3) . . . . ?
B14 B13 B17 B18 -37.7(3) . . . . ?
B12 B13 B17 B18 -138.2(3) . . . . ?
C1 B12 B17 B13 -39.3(3) . . . . ?
B16 B12 B17 B13 -138.5(3) . . . . ?
B11 B12 B17 B13 -103.9(3) . . . . ?
C1 B12 B17 B20 62.1(4) . . . . ?
B16 B12 B17 B20 -37.1(3) . . . . ?
B11 B12 B17 B20 -2.5(4) . . . . ?
B13 B12 B17 B20 101.4(4) . . . . ?
C1 B12 B17 B16 99.2(3) . . . . ?
B11 B12 B17 B16 34.6(3) . . . . ?
B13 B12 B17 B16 138.5(3) . . . . ?
C1 B12 B17 B18 -1.7(4) . . . . ?
B16 B12 B17 B18 -100.9(4) . . . . ?
B11 B12 B17 B18 -66.3(4) . . . . ?
B13 B12 B17 B18 37.6(3) . . . . ?
B15 B16 B17 B13 -62.5(4) . . . . ?
B11 B16 B17 B13 3.1(5) . . . . ?
B12 B16 B17 B13 38.1(3) . . . . ?
B20 B16 B17 B13 -100.4(4) . . . . ?
B15 B16 B17 B12 -100.6(3) . . . . ?
B11 B16 B17 B12 -35.0(3) . . . . ?
B20 B16 B17 B12 -138.5(3) . . . . ?
B15 B16 B17 B20 37.9(3) . . . . ?
B11 B16 B17 B20 103.5(4) . . . . ?
B12 B16 B17 B20 138.5(3) . . . . ?
B15 B16 B17 B18 1.1(5) . . . . ?
B11 B16 B17 B18 66.7(5) . . . . ?
B12 B16 B17 B18 101.7(4) . . . . ?
B20 B16 B17 B18 -36.7(3) . . . . ?
C2 B14 B18 B19 -39.9(3) . . . . ?
C1 B14 B18 B19 -98.1(3) . . . . ?
B13 B14 B18 B19 -137.6(3) . . . . ?
C2 B14 B18 B13 97.7(3) . . . . ?
C1 B14 B18 B13 39.4(3) . . . . ?
B19 B14 B18 B13 137.6(3) . . . . ?
C2 B14 B18 B20 -2.5(4) . . . . ?
C1 B14 B18 B20 -60.7(4) . . . . ?
B19 B14 B18 B20 37.4(3) . . . . ?
B13 B14 B18 B20 -100.2(4) . . . . ?
C2 B14 B18 B17 60.3(4) . . . . ?
C1 B14 B18 B17 2.1(4) . . . . ?
B19 B14 B18 B17 100.2(4) . . . . ?
B13 B14 B18 B17 -37.4(3) . . . . ?
C1 B13 B18 B14 -40.2(3) . . . . ?
B17 B13 B18 B14 -137.5(3) . . . . ?
B12 B13 B18 B14 -100.2(3) . . . . ?
C1 B13 B18 B19 -2.2(4) . . . . ?
B17 B13 B18 B19 -99.6(3) . . . . ?
B14 B13 B18 B19 37.9(3) . . . . ?
B12 B13 B18 B19 -62.3(4) . . . . ?
C1 B13 B18 B20 60.8(4) . . . . ?
B17 B13 B18 B20 -36.6(3) . . . . ?
B14 B13 B18 B20 100.9(3) . . . . ?
B12 B13 B18 B20 0.7(4) . . . . ?
C1 B13 B18 B17 97.4(3) . . . . ?
B14 B13 B18 B17 137.5(3) . . . . ?
B12 B13 B18 B17 37.3(3) . . . . ?
B13 B17 B18 B14 38.0(3) . . . . ?
B12 B17 B18 B14 -0.3(5) . . . . ?
B20 B17 B18 B14 -100.7(4) . . . . ?
B16 B17 B18 B14 -64.0(4) . . . . ?
B13 B17 B18 B19 101.1(3) . . . . ?
B12 B17 B18 B19 62.8(4) . . . . ?
B20 B17 B18 B19 -37.5(3) . . . . ?
B16 B17 B18 B19 -0.9(5) . . . . ?
B12 B17 B18 B13 -38.3(3) . . . . ?
B20 B17 B18 B13 -138.7(3) . . . . ?
B16 B17 B18 B13 -102.0(4) . . . . ?
B13 B17 B18 B20 138.7(3) . . . . ?
B12 B17 B18 B20 100.4(4) . . . . ?
B16 B17 B18 B20 36.6(3) . . . . ?
C1 B14 B19 C2 -34.5(3) . . . . ?
B18 B14 B19 C2 -133.0(3) . . . . ?
B13 B14 B19 C2 -95.1(3) . . . . ?
C2 B14 B19 B18 133.0(3) . . . . ?
C1 B14 B19 B18 98.5(3) . . . . ?
B13 B14 B19 B18 37.9(3) . . . . ?
C2 B14 B19 B20 95.1(3) . . . . ?
C1 B14 B19 B20 60.6(4) . . . . ?
B18 B14 B19 B20 -38.0(3) . . . . ?
B13 B14 B19 B20 0.0(4) . . . . ?
C2 B14 B19 B15 31.8(3) . . . . ?
C1 B14 B19 B15 -2.7(4) . . . . ?
B18 B14 B19 B15 -101.3(3) . . . . ?
B13 B14 B19 B15 -63.3(4) . . . . ?
B14 B18 B19 C2 40.8(3) . . . . ?
B13 B18 B19 C2 2.6(4) . . . . ?
B20 B18 B19 C2 -97.2(3) . . . . ?
B17 B18 B19 C2 -59.7(4) . . . . ?
B13 B18 B19 B14 -38.2(3) . . . . ?
B20 B18 B19 B14 -137.9(3) . . . . ?
B17 B18 B19 B14 -100.5(4) . . . . ?
B14 B18 B19 B20 137.9(3) . . . . ?
B13 B18 B19 B20 99.8(3) . . . . ?
B17 B18 B19 B20 37.4(3) . . . . ?
B14 B18 B19 B15 100.8(3) . . . . ?
B13 B18 B19 B15 62.6(4) . . . . ?
B20 B18 B19 B15 -37.1(3) . . . . ?
B17 B18 B19 B15 0.3(4) . . . . ?
B16 B15 B19 C2 96.4(3) . . . . ?
B20 B15 B19 C2 133.6(4) . . . . ?
B11 B15 B19 C2 32.9(3) . . . . ?
C2 B15 B19 B14 -32.7(3) . . . . ?
B16 B15 B19 B14 63.8(4) . . . . ?
B20 B15 B19 B14 100.9(4) . . . . ?
B11 B15 B19 B14 0.2(4) . . . . ?
C2 B15 B19 B18 -96.0(3) . . . . ?
B16 B15 B19 B18 0.4(4) . . . . ?
B20 B15 B19 B18 37.6(3) . . . . ?
B11 B15 B19 B18 -63.1(4) . . . . ?
C2 B15 B19 B20 -133.6(4) . . . . ?
B16 B15 B19 B20 -37.2(3) . . . . ?
B11 B15 B19 B20 -100.7(4) . . . . ?
C2 B19 B20 B15 -38.8(3) . . . . ?
B14 B19 B20 B15 -101.0(3) . . . . ?
B18 B19 B20 B15 -138.5(3) . . . . ?
C2 B19 B20 B17 61.8(4) . . . . ?
B14 B19 B20 B17 -0.3(4) . . . . ?
B18 B19 B20 B17 -37.9(3) . . . . ?
B15 B19 B20 B17 100.7(4) . . . . ?
C2 B19 B20 B16 -2.0(5) . . . . ?
B14 B19 B20 B16 -64.1(4) . . . . ?
B18 B19 B20 B16 -101.7(4) . . . . ?
B15 B19 B20 B16 36.8(3) . . . . ?
C2 B19 B20 B18 99.7(3) . . . . ?
B14 B19 B20 B18 37.6(3) . . . . ?
B15 B19 B20 B18 138.5(3) . . . . ?
C2 B15 B20 B19 39.5(3) . . . . ?
B16 B15 B20 B19 138.7(4) . . . . ?
B11 B15 B20 B19 103.8(3) . . . . ?
C2 B15 B20 B17 -61.3(4) . . . . ?
B16 B15 B20 B17 38.0(3) . . . . ?
B19 B15 B20 B17 -100.7(4) . . . . ?
B11 B15 B20 B17 3.1(4) . . . . ?
C2 B15 B20 B16 -99.2(3) . . . . ?
B19 B15 B20 B16 -138.7(4) . . . . ?
B11 B15 B20 B16 -34.8(3) . . . . ?
C2 B15 B20 B18 2.5(5) . . . . ?
B16 B15 B20 B18 101.7(4) . . . . ?
B19 B15 B20 B18 -37.0(3) . . . . ?
B11 B15 B20 B18 66.9(4) . . . . ?
B13 B17 B20 B19 0.5(4) . . . . ?
B12 B17 B20 B19 -64.5(4) . . . . ?
B16 B17 B20 B19 -101.6(3) . . . . ?
B18 B17 B20 B19 37.5(3) . . . . ?
B13 B17 B20 B15 64.6(4) . . . . ?
B12 B17 B20 B15 -0.4(4) . . . . ?
B16 B17 B20 B15 -37.6(3) . . . . ?
B18 B17 B20 B15 101.6(4) . . . . ?
B13 B17 B20 B16 102.2(3) . . . . ?
B12 B17 B20 B16 37.1(3) . . . . ?
B18 B17 B20 B16 139.2(3) . . . . ?
B13 B17 B20 B18 -37.0(3) . . . . ?
B12 B17 B20 B18 -102.0(4) . . . . ?
B16 B17 B20 B18 -139.2(3) . . . . ?
B15 B16 B20 B19 -37.4(3) . . . . ?
B11 B16 B20 B19 -1.3(5) . . . . ?
B12 B16 B20 B19 63.4(4) . . . . ?
B17 B16 B20 B19 100.1(4) . . . . ?
B11 B16 B20 B15 36.2(3) . . . . ?
B12 B16 B20 B15 100.8(3) . . . . ?
B17 B16 B20 B15 137.6(3) . . . . ?
B15 B16 B20 B17 -137.6(3) . . . . ?
B11 B16 B20 B17 -101.4(4) . . . . ?
B12 B16 B20 B17 -36.8(3) . . . . ?
B15 B16 B20 B18 -100.6(4) . . . . ?
B11 B16 B20 B18 -64.5(5) . . . . ?
B12 B16 B20 B18 0.2(4) . . . . ?
B17 B16 B20 B18 36.9(3) . . . . ?
B14 B18 B20 B19 -37.5(3) . . . . ?
B13 B18 B20 B19 -101.2(3) . . . . ?
B17 B18 B20 B19 -137.6(3) . . . . ?
B14 B18 B20 B15 0.1(5) . . . . ?
B19 B18 B20 B15 37.5(3) . . . . ?
B13 B18 B20 B15 -63.7(4) . . . . ?
B17 B18 B20 B15 -100.1(4) . . . . ?
B14 B18 B20 B17 100.2(3) . . . . ?
B19 B18 B20 B17 137.6(3) . . . . ?
B13 B18 B20 B17 36.4(3) . . . . ?
B14 B18 B20 B16 63.2(4) . . . . ?
B19 B18 B20 B16 100.7(3) . . . . ?
B13 B18 B20 B16 -0.6(5) . . . . ?
B17 B18 B20 B16 -37.0(3) . . . . ?
B26 B21 B22 C5 -129.4(3) . . . . ?
C6 B21 B22 C5 -34.2(3) . . . . ?
B25 B21 B22 C5 -90.5(3) . . . . ?
Ir2 B21 B22 C5 99.3(3) . . . . ?
C6 B21 B22 B26 95.2(3) . . . . ?
B25 B21 B22 B26 38.9(3) . . . . ?
C5 B21 B22 B26 129.4(3) . . . . ?
Ir2 B21 B22 B26 -131.3(4) . . . . ?
B26 B21 B22 B27 -34.5(3) . . . . ?
C6 B21 B22 B27 60.7(4) . . . . ?
B25 B21 B22 B27 4.4(4) . . . . ?
C5 B21 B22 B27 94.9(3) . . . . ?
Ir2 B21 B22 B27 -165.8(3) . . . . ?
B26 B21 B22 B23 -98.0(4) . . . . ?
C6 B21 B22 B23 -2.8(4) . . . . ?
B25 B21 B22 B23 -59.1(4) . . . . ?
C5 B21 B22 B23 31.4(3) . . . . ?
Ir2 B21 B22 B23 130.7(3) . . . . ?
B26 B22 B23 C5 -95.9(3) . . . . ?
B27 B22 B23 C5 -133.5(4) . . . . ?
B21 B22 B23 C5 -32.4(3) . . . . ?
C5 B22 B23 B27 133.5(4) . . . . ?
B26 B22 B23 B27 37.5(3) . . . . ?
B21 B22 B23 B27 101.0(4) . . . . ?
C5 B22 B23 B28 95.4(4) . . . . ?
B26 B22 B23 B28 -0.5(4) . . . . ?
B27 B22 B23 B28 -38.0(3) . . . . ?
B21 B22 B23 B28 63.0(4) . . . . ?
C5 B22 B23 B24 32.6(3) . . . . ?
B26 B22 B23 B24 -63.3(4) . . . . ?
B27 B22 B23 B24 -100.9(4) . . . . ?
B21 B22 B23 B24 0.1(5) . . . . ?
B27 B23 B24 C5 -95.8(3) . . . . ?
B28 B23 B24 C5 -133.6(4) . . . . ?
B22 B23 B24 C5 -32.1(3) . . . . ?
C5 B23 B24 C6 34.8(3) . . . . ?
B27 B23 B24 C6 -60.9(4) . . . . ?
B28 B23 B24 C6 -98.8(4) . . . . ?
B22 B23 B24 C6 2.7(4) . . . . ?
C5 B23 B24 B28 133.6(4) . . . . ?
B27 B23 B24 B28 37.9(3) . . . . ?
B22 B23 B24 B28 101.5(4) . . . . ?
C5 B23 B24 B29 95.4(3) . . . . ?
B27 B23 B24 B29 -0.4(4) . . . . ?
B28 B23 B24 B29 -38.2(3) . . . . ?
B22 B23 B24 B29 63.2(4) . . . . ?
B26 B21 B25 C6 129.8(3) . . . . ?
C5 B21 B25 C6 33.9(2) . . . . ?
B22 B21 B25 C6 90.7(3) . . . . ?
Ir2 B21 B25 C6 -100.1(4) . . . . ?
C6 B21 B25 B26 -129.8(3) . . . . ?
C5 B21 B25 B26 -96.0(3) . . . . ?
B22 B21 B25 B26 -39.1(3) . . . . ?
Ir2 B21 B25 B26 130.1(4) . . . . ?
B26 B21 B25 B30 35.1(4) . . . . ?
C6 B21 B25 B30 -94.7(4) . . . . ?
C5 B21 B25 B30 -60.8(4) . . . . ?
B22 B21 B25 B30 -4.0(4) . . . . ?
Ir2 B21 B25 B30 165.2(3) . . . . ?
B26 B21 B25 B29 98.5(4) . . . . ?
C6 B21 B25 B29 -31.3(3) . . . . ?
C5 B21 B25 B29 2.5(4) . . . . ?
B22 B21 B25 B29 59.4(4) . . . . ?
Ir2 B21 B25 B29 -131.4(3) . . . . ?
C6 B25 B26 B22 -3.3(4) . . . . ?
B30 B25 B26 B22 -100.5(4) . . . . ?
B21 B25 B26 B22 41.3(3) . . . . ?
B29 B25 B26 B22 -64.5(4) . . . . ?
C6 B25 B26 B21 -44.6(3) . . . . ?
B30 B25 B26 B21 -141.8(4) . . . . ?
B29 B25 B26 B21 -105.7(3) . . . . ?
C6 B25 B26 B30 97.2(4) . . . . ?
B21 B25 B26 B30 141.8(4) . . . . ?
B29 B25 B26 B30 36.1(4) . . . . ?
C6 B25 B26 B27 60.2(4) . . . . ?
B30 B25 B26 B27 -37.0(4) . . . . ?
B21 B25 B26 B27 104.8(4) . . . . ?
B29 B25 B26 B27 -0.9(5) . . . . ?
C5 B22 B26 B25 3.3(4) . . . . ?
B27 B22 B26 B25 101.2(4) . . . . ?
B23 B22 B26 B25 64.4(4) . . . . ?
B21 B22 B26 B25 -41.1(3) . . . . ?
C5 B22 B26 B21 44.4(3) . . . . ?
B27 B22 B26 B21 142.3(4) . . . . ?
B23 B22 B26 B21 105.4(3) . . . . ?
C5 B22 B26 B30 -60.6(4) . . . . ?
B27 B22 B26 B30 37.3(4) . . . . ?
B23 B22 B26 B30 0.5(4) . . . . ?
B21 B22 B26 B30 -105.0(4) . . . . ?
C5 B22 B26 B27 -97.9(3) . . . . ?
B23 B22 B26 B27 -36.9(3) . . . . ?
B21 B22 B26 B27 -142.3(4) . . . . ?
C6 B21 B26 B25 39.8(3) . . . . ?
C5 B21 B26 B25 94.0(3) . . . . ?
B22 B21 B26 B25 134.5(3) . . . . ?
Ir2 B21 B26 B25 -118.4(5) . . . . ?
C6 B21 B26 B22 -94.7(3) . . . . ?
B25 B21 B26 B22 -134.5(3) . . . . ?
C5 B21 B26 B22 -40.5(3) . . . . ?
Ir2 B21 B26 B22 107.1(5) . . . . ?
C6 B21 B26 B30 4.5(5) . . . . ?
B25 B21 B26 B30 -35.3(4) . . . . ?
C5 B21 B26 B30 58.7(4) . . . . ?
B22 B21 B26 B30 99.2(4) . . . . ?
Ir2 B21 B26 B30 -153.7(4) . . . . ?
C6 B21 B26 B27 -60.0(4) . . . . ?
B25 B21 B26 B27 -99.8(4) . . . . ?
C5 B21 B26 B27 -5.8(5) . . . . ?
B22 B21 B26 B27 34.7(4) . . . . ?
Ir2 B21 B26 B27 141.8(4) . . . . ?
C5 B23 B27 B30 -61.5(4) . . . . ?
B28 B23 B27 B30 37.3(3) . . . . ?
B24 B23 B27 B30 0.0(4) . . . . ?
B22 B23 B27 B30 -100.8(4) . . . . ?
C5 B23 B27 B28 -98.8(3) . . . . ?
B24 B23 B27 B28 -37.2(3) . . . . ?
B22 B23 B27 B28 -138.1(4) . . . . ?
C5 B23 B27 B22 39.3(3) . . . . ?
B28 B23 B27 B22 138.1(4) . . . . ?
B24 B23 B27 B22 100.9(3) . . . . ?
C5 B23 B27 B26 2.0(5) . . . . ?
B28 B23 B27 B26 100.7(4) . . . . ?
B24 B23 B27 B26 63.5(5) . . . . ?
B22 B23 B27 B26 -37.4(4) . . . . ?
C5 B22 B27 B23 -39.6(3) . . . . ?
B26 B22 B27 B23 -138.0(4) . . . . ?
B21 B22 B27 B23 -103.9(3) . . . . ?
C5 B22 B27 B30 60.9(4) . . . . ?
B26 B22 B27 B30 -37.5(4) . . . . ?
B23 B22 B27 B30 100.6(4) . . . . ?
B21 B22 B27 B30 -3.3(5) . . . . ?
C5 B22 B27 B28 -2.2(5) . . . . ?
B26 B22 B27 B28 -100.6(4) . . . . ?
B23 B22 B27 B28 37.4(4) . . . . ?
B21 B22 B27 B28 -66.5(5) . . . . ?
C5 B22 B27 B26 98.4(4) . . . . ?
B23 B22 B27 B26 138.0(4) . . . . ?
B21 B22 B27 B26 34.1(3) . . . . ?
B25 B26 B27 B23 -62.6(5) . . . . ?
B22 B26 B27 B23 38.0(4) . . . . ?
B21 B26 B27 B23 2.8(6) . . . . ?
B30 B26 B27 B23 -100.0(4) . . . . ?
B25 B26 B27 B30 37.4(4) . . . . ?
B22 B26 B27 B30 138.0(4) . . . . ?
B21 B26 B27 B30 102.8(4) . . . . ?
B25 B26 B27 B28 0.5(5) . . . . ?
B22 B26 B27 B28 101.1(4) . . . . ?
B21 B26 B27 B28 65.9(5) . . . . ?
B30 B26 B27 B28 -36.8(4) . . . . ?
B25 B26 B27 B22 -100.6(4) . . . . ?
B21 B26 B27 B22 -35.2(4) . . . . ?
B30 B26 B27 B22 -138.0(4) . . . . ?
C5 B24 B28 B23 39.5(3) . . . . ?
C6 B24 B28 B23 97.2(3) . . . . ?
B29 B24 B28 B23 137.5(4) . . . . ?
C5 B24 B28 B29 -97.9(4) . . . . ?
C6 B24 B28 B29 -40.2(3) . . . . ?
B23 B24 B28 B29 -137.5(4) . . . . ?
C5 B24 B28 B30 -61.3(5) . . . . ?
C6 B24 B28 B30 -3.6(5) . . . . ?
B29 B24 B28 B30 36.7(4) . . . . ?
B23 B24 B28 B30 -100.8(4) . . . . ?
C5 B24 B28 B27 2.1(5) . . . . ?
C6 B24 B28 B27 59.9(4) . . . . ?
B29 B24 B28 B27 100.1(4) . . . . ?
B23 B24 B28 B27 -37.4(4) . . . . ?
C5 B23 B28 B24 -39.8(3) . . . . ?
B27 B23 B28 B24 -138.0(4) . . . . ?
B22 B23 B28 B24 -100.3(3) . . . . ?
C5 B23 B28 B29 -1.9(5) . . . . ?
B27 B23 B28 B29 -100.1(4) . . . . ?
B24 B23 B28 B29 37.9(4) . . . . ?
B22 B23 B28 B29 -62.4(5) . . . . ?
C5 B23 B28 B30 60.8(4) . . . . ?
B27 B23 B28 B30 -37.4(4) . . . . ?
B24 B23 B28 B30 100.6(4) . . . . ?
B22 B23 B28 B30 0.3(5) . . . . ?
C5 B23 B28 B27 98.2(3) . . . . ?
B24 B23 B28 B27 138.0(4) . . . . ?
B22 B23 B28 B27 37.7(3) . . . . ?
B23 B27 B28 B24 38.0(3) . . . . ?
B30 B27 B28 B24 -100.0(4) . . . . ?
B22 B27 B28 B24 0.0(5) . . . . ?
B26 B27 B28 B24 -63.0(5) . . . . ?
B30 B27 B28 B23 -138.0(3) . . . . ?
B22 B27 B28 B23 -38.0(4) . . . . ?
B26 B27 B28 B23 -101.0(4) . . . . ?
B23 B27 B28 B29 101.1(4) . . . . ?
B30 B27 B28 B29 -36.9(4) . . . . ?
B22 B27 B28 B29 63.1(5) . . . . ?
B26 B27 B28 B29 0.1(5) . . . . ?
B23 B27 B28 B30 138.0(3) . . . . ?
B22 B27 B28 B30 100.0(4) . . . . ?
B26 B27 B28 B30 37.0(4) . . . . ?
C5 B24 B29 C6 -33.9(3) . . . . ?
B28 B24 B29 C6 -132.6(4) . . . . ?
B23 B24 B29 C6 -94.7(3) . . . . ?
C5 B24 B29 B30 61.4(4) . . . . ?
C6 B24 B29 B30 95.3(4) . . . . ?
B28 B24 B29 B30 -37.3(3) . . . . ?
B23 B24 B29 B30 0.6(4) . . . . ?
C5 B24 B29 B28 98.7(3) . . . . ?
C6 B24 B29 B28 132.6(4) . . . . ?
B23 B24 B29 B28 37.8(3) . . . . ?
C5 B24 B29 B25 -2.3(4) . . . . ?
C6 B24 B29 B25 31.6(3) . . . . ?
B28 B24 B29 B25 -100.9(4) . . . . ?
B23 B24 B29 B25 -63.1(4) . . . . ?
B24 B28 B29 C6 41.3(3) . . . . ?
B23 B28 B29 C6 2.8(5) . . . . ?
B30 B28 B29 C6 -97.3(4) . . . . ?
B27 B28 B29 C6 -60.1(5) . . . . ?
B24 B28 B29 B30 138.5(4) . . . . ?
B23 B28 B29 B30 100.1(4) . . . . ?
B27 B28 B29 B30 37.2(4) . . . . ?
B23 B28 B29 B24 -38.5(3) . . . . ?
B30 B28 B29 B24 -138.5(4) . . . . ?
B27 B28 B29 B24 -101.3(4) . . . . ?
B24 B28 B29 B25 100.7(4) . . . . ?
B23 B28 B29 B25 62.2(5) . . . . ?
B30 B28 B29 B25 -37.9(3) . . . . ?
B27 B28 B29 B25 -0.7(5) . . . . ?
B26 B25 B29 C6 97.0(4) . . . . ?
B30 B25 B29 C6 133.9(4) . . . . ?
B21 B25 B29 C6 32.6(3) . . . . ?
C6 B25 B29 B30 -133.9(4) . . . . ?
B26 B25 B29 B30 -36.9(4) . . . . ?
B21 B25 B29 B30 -101.3(4) . . . . ?
C6 B25 B29 B24 -32.9(3) . . . . ?
B26 B25 B29 B24 64.1(4) . . . . ?
B30 B25 B29 B24 101.0(4) . . . . ?
B21 B25 B29 B24 -0.3(5) . . . . ?
C6 B25 B29 B28 -96.0(4) . . . . ?
B26 B25 B29 B28 1.0(5) . . . . ?
B30 B25 B29 B28 37.9(4) . . . . ?
B21 B25 B29 B28 -63.4(4) . . . . ?
C6 B29 B30 B28 99.4(4) . . . . ?
B24 B29 B30 B28 37.0(3) . . . . ?
B25 B29 B30 B28 137.8(4) . . . . ?
C6 B29 B30 B27 61.9(4) . . . . ?
B24 B29 B30 B27 -0.5(5) . . . . ?
B28 B29 B30 B27 -37.5(3) . . . . ?
B25 B29 B30 B27 100.3(4) . . . . ?
C6 B29 B30 B25 -38.3(3) . . . . ?
B24 B29 B30 B25 -100.8(4) . . . . ?
B28 B29 B30 B25 -137.8(4) . . . . ?
C6 B29 B30 B26 -2.0(5) . . . . ?
B24 B29 B30 B26 -64.5(5) . . . . ?
B28 B29 B30 B26 -101.4(5) . . . . ?
B25 B29 B30 B26 36.4(4) . . . . ?
B24 B28 B30 B29 -36.8(3) . . . . ?
B23 B28 B30 B29 -101.1(4) . . . . ?
B27 B28 B30 B29 -138.3(4) . . . . ?
B24 B28 B30 B27 101.5(4) . . . . ?
B23 B28 B30 B27 37.2(3) . . . . ?
B29 B28 B30 B27 138.3(4) . . . . ?
B24 B28 B30 B25 1.7(6) . . . . ?
B23 B28 B30 B25 -62.6(5) . . . . ?
B29 B28 B30 B25 38.5(4) . . . . ?
B27 B28 B30 B25 -99.8(4) . . . . ?
B24 B28 B30 B26 64.2(5) . . . . ?
B23 B28 B30 B26 0.0(5) . . . . ?
B29 B28 B30 B26 101.1(4) . . . . ?
B27 B28 B30 B26 -37.2(4) . . . . ?
B23 B27 B30 B29 0.3(5) . . . . ?
B28 B27 B30 B29 37.5(3) . . . . ?
B22 B27 B30 B29 -63.9(5) . . . . ?
B26 B27 B30 B29 -101.2(4) . . . . ?
B23 B27 B30 B28 -37.2(3) . . . . ?
B22 B27 B30 B28 -101.5(4) . . . . ?
B26 B27 B30 B28 -138.7(4) . . . . ?
B23 B27 B30 B25 65.0(5) . . . . ?
B28 B27 B30 B25 102.2(4) . . . . ?
B22 B27 B30 B25 0.8(5) . . . . ?
B26 B27 B30 B25 -36.5(4) . . . . ?
B23 B27 B30 B26 101.5(4) . . . . ?
B28 B27 B30 B26 138.7(4) . . . . ?
B22 B27 B30 B26 37.2(3) . . . . ?
C6 B25 B30 B29 39.2(4) . . . . ?
B26 B25 B30 B29 139.0(4) . . . . ?
B21 B25 B30 B29 104.0(4) . . . . ?
C6 B25 B30 B28 1.1(5) . . . . ?
B26 B25 B30 B28 100.8(5) . . . . ?
B21 B25 B30 B28 65.9(5) . . . . ?
B29 B25 B30 B28 -38.1(4) . . . . ?
C6 B25 B30 B27 -62.7(5) . . . . ?
B26 B25 B30 B27 37.1(4) . . . . ?
B21 B25 B30 B27 2.1(5) . . . . ?
B29 B25 B30 B27 -101.9(4) . . . . ?
C6 B25 B30 B26 -99.8(4) . . . . ?
B21 B25 B30 B26 -35.0(4) . . . . ?
B29 B25 B30 B26 -139.0(4) . . . . ?
B25 B26 B30 B29 -37.3(4) . . . . ?
B22 B26 B30 B29 63.7(5) . . . . ?
B21 B26 B30 B29 -1.8(6) . . . . ?
B27 B26 B30 B29 101.2(5) . . . . ?
B25 B26 B30 B28 -101.4(4) . . . . ?
B22 B26 B30 B28 -0.3(5) . . . . ?
B21 B26 B30 B28 -65.8(5) . . . . ?
B27 B26 B30 B28 37.2(4) . . . . ?
B25 B26 B30 B27 -138.6(4) . . . . ?
B22 B26 B30 B27 -37.5(3) . . . . ?
B21 B26 B30 B27 -103.0(4) . . . . ?
B22 B26 B30 B25 101.1(4) . . . . ?
B21 B26 B30 B25 35.5(4) . . . . ?
B27 B26 B30 B25 138.6(4) . . . . ?
B17 B12 C1 C3 155.5(3) . . . . ?
B16 B12 C1 C3 -141.9(3) . . . . ?
B11 B12 C1 C3 -98.8(3) . . . . ?
B13 B12 C1 C3 115.9(4) . . . . ?
B17 B12 C1 C2 -64.6(4) . . . . ?
B16 B12 C1 C2 -2.0(4) . . . . ?
B11 B12 C1 C2 41.1(3) . . . . ?
B13 B12 C1 C2 -104.1(3) . . . . ?
B17 B12 C1 B13 39.5(3) . . . . ?
B16 B12 C1 B13 102.2(3) . . . . ?
B11 B12 C1 B13 145.2(3) . . . . ?
B17 B12 C1 B14 3.3(4) . . . . ?
B16 B12 C1 B14 65.9(4) . . . . ?
B11 B12 C1 B14 109.0(3) . . . . ?
B13 B12 C1 B14 -36.3(3) . . . . ?
B17 B12 C1 B11 -105.7(3) . . . . ?
B16 B12 C1 B11 -43.1(3) . . . . ?
B13 B12 C1 B11 -145.2(3) . . . . ?
B17 B13 C1 C3 -150.1(3) . . . . ?
B18 B13 C1 C3 146.8(3) . . . . ?
B14 B13 C1 C3 106.6(4) . . . . ?
B12 B13 C1 C3 -110.3(4) . . . . ?
B17 B13 C1 C2 64.1(4) . . . . ?
B18 B13 C1 C2 1.0(4) . . . . ?
B14 B13 C1 C2 -39.1(3) . . . . ?
B12 B13 C1 C2 103.9(3) . . . . ?
B17 B13 C1 B12 -39.8(3) . . . . ?
B18 B13 C1 B12 -102.9(3) . . . . ?
B14 B13 C1 B12 -143.1(3) . . . . ?
B17 B13 C1 B14 103.2(4) . . . . ?
B18 B13 C1 B14 40.2(3) . . . . ?
B12 B13 C1 B14 143.1(3) . . . . ?
B17 B13 C1 B11 -5.5(4) . . . . ?
B18 B13 C1 B11 -68.6(4) . . . . ?
B14 B13 C1 B11 -108.7(3) . . . . ?
B12 B13 C1 B11 34.3(3) . . . . ?
C2 B14 C1 C3 106.0(3) . . . . ?
B18 B14 C1 C3 -156.3(3) . . . . ?
B19 B14 C1 C3 141.4(3) . . . . ?
B13 B14 C1 C3 -115.9(4) . . . . ?
B18 B14 C1 C2 97.7(3) . . . . ?
B19 B14 C1 C2 35.4(3) . . . . ?
B13 B14 C1 C2 138.1(3) . . . . ?
C2 B14 C1 B12 -101.2(3) . . . . ?
B18 B14 C1 B12 -3.5(4) . . . . ?
B19 B14 C1 B12 -65.8(4) . . . . ?
B13 B14 C1 B12 36.9(3) . . . . ?
C2 B14 C1 B13 -138.1(3) . . . . ?
B18 B14 C1 B13 -40.4(3) . . . . ?
B19 B14 C1 B13 -102.7(3) . . . . ?
C2 B14 C1 B11 -30.7(3) . . . . ?
B18 B14 C1 B11 67.0(4) . . . . ?
B19 B14 C1 B11 4.7(4) . . . . ?
B13 B14 C1 B11 107.4(3) . . . . ?
B16 B11 C1 C3 156.3(3) . . . . ?
C2 B11 C1 C3 -109.4(3) . . . . ?
B12 B11 C1 C3 114.1(3) . . . . ?
B15 B11 C1 C3 -144.0(3) . . . . ?
Ir1 B11 C1 C3 -1.9(4) . . . . ?
B16 B11 C1 C2 -94.3(3) . . . . ?
B12 B11 C1 C2 -136.5(3) . . . . ?
B15 B11 C1 C2 -34.7(2) . . . . ?
Ir1 B11 C1 C2 107.5(3) . . . . ?
B16 B11 C1 B12 42.2(3) . . . . ?
C2 B11 C1 B12 136.5(3) . . . . ?
B15 B11 C1 B12 101.9(3) . . . . ?
Ir1 B11 C1 B12 -116.0(3) . . . . ?
B16 B11 C1 B13 7.2(4) . . . . ?
C2 B11 C1 B13 101.5(3) . . . . ?
B12 B11 C1 B13 -35.0(3) . . . . ?
B15 B11 C1 B13 66.8(4) . . . . ?
Ir1 B11 C1 B13 -151.0(3) . . . . ?
B16 B11 C1 B14 -64.0(4) . . . . ?
C2 B11 C1 B14 30.3(3) . . . . ?
B12 B11 C1 B14 -106.2(4) . . . . ?
B15 B11 C1 B14 -4.4(4) . . . . ?
Ir1 B11 C1 B14 137.8(3) . . . . ?
C3 C1 C2 B15 142.1(3) . . . . ?
B12 C1 C2 B15 0.4(4) . . . . ?
B13 C1 C2 B15 -69.1(4) . . . . ?
B14 C1 C2 B15 -108.5(3) . . . . ?
B11 C1 C2 B15 41.0(3) . . . . ?
C3 C1 C2 B19 -148.1(3) . . . . ?
B12 C1 C2 B19 70.1(4) . . . . ?
B13 C1 C2 B19 0.7(4) . . . . ?
B14 C1 C2 B19 -38.7(3) . . . . ?
B11 C1 C2 B19 110.8(3) . . . . ?
C3 C1 C2 B14 -109.4(3) . . . . ?
B12 C1 C2 B14 108.8(3) . . . . ?
B13 C1 C2 B14 39.4(3) . . . . ?
B11 C1 C2 B14 149.5(3) . . . . ?
C3 C1 C2 B11 101.1(3) . . . . ?
B12 C1 C2 B11 -40.7(3) . . . . ?
B13 C1 C2 B11 -110.1(3) . . . . ?
B14 C1 C2 B11 -149.5(3) . . . . ?
B16 B15 C2 C1 1.4(4) . . . . ?
B20 B15 C2 C1 63.9(4) . . . . ?
B19 B15 C2 C1 103.9(3) . . . . ?
B11 B15 C2 C1 -41.0(3) . . . . ?
B16 B15 C2 B19 -102.5(3) . . . . ?
B20 B15 C2 B19 -40.0(3) . . . . ?
B11 B15 C2 B19 -144.9(3) . . . . ?
B16 B15 C2 B14 -66.9(4) . . . . ?
B20 B15 C2 B14 -4.4(4) . . . . ?
B19 B15 C2 B14 35.6(3) . . . . ?
B11 B15 C2 B14 -109.3(3) . . . . ?
B16 B15 C2 B11 42.4(3) . . . . ?
B20 B15 C2 B11 104.9(3) . . . . ?
B19 B15 C2 B11 144.9(3) . . . . ?
B14 B19 C2 C1 38.7(3) . . . . ?
B18 B19 C2 C1 -2.0(4) . . . . ?
B20 B19 C2 C1 -64.8(4) . . . . ?
B15 B19 C2 C1 -104.9(3) . . . . ?
B14 B19 C2 B15 143.6(3) . . . . ?
B18 B19 C2 B15 102.8(3) . . . . ?
B20 B19 C2 B15 40.0(3) . . . . ?
B18 B19 C2 B14 -40.8(3) . . . . ?
B20 B19 C2 B14 -103.6(4) . . . . ?
B15 B19 C2 B14 -143.6(3) . . . . ?
B14 B19 C2 B11 108.4(3) . . . . ?
B18 B19 C2 B11 67.6(4) . . . . ?
B20 B19 C2 B11 4.8(4) . . . . ?
B15 B19 C2 B11 -35.2(3) . . . . ?
B18 B14 C2 C1 -97.8(3) . . . . ?
B19 B14 C2 C1 -138.6(3) . . . . ?
B13 B14 C2 C1 -35.7(3) . . . . ?
C1 B14 C2 B15 102.2(3) . . . . ?
B18 B14 C2 B15 4.5(4) . . . . ?
B19 B14 C2 B15 -36.4(3) . . . . ?
B13 B14 C2 B15 66.5(4) . . . . ?
C1 B14 C2 B19 138.6(3) . . . . ?
B18 B14 C2 B19 40.9(3) . . . . ?
B13 B14 C2 B19 102.9(3) . . . . ?
C1 B14 C2 B11 30.7(3) . . . . ?
B18 B14 C2 B11 -67.1(4) . . . . ?
B19 B14 C2 B11 -108.0(3) . . . . ?
B13 B14 C2 B11 -5.0(4) . . . . ?
B16 B11 C2 C1 95.9(3) . . . . ?
B12 B11 C2 C1 35.3(3) . . . . ?
B15 B11 C2 C1 136.9(3) . . . . ?
Ir1 B11 C2 C1 -101.7(3) . . . . ?
B16 B11 C2 B15 -41.0(3) . . . . ?
C1 B11 C2 B15 -136.9(3) . . . . ?
B12 B11 C2 B15 -101.6(3) . . . . ?
Ir1 B11 C2 B15 121.4(3) . . . . ?
B16 B11 C2 B19 -5.4(4) . . . . ?
C1 B11 C2 B19 -101.3(3) . . . . ?
B12 B11 C2 B19 -65.9(4) . . . . ?
B15 B11 C2 B19 35.6(3) . . . . ?
Ir1 B11 C2 B19 157.1(3) . . . . ?
B16 B11 C2 B14 65.5(4) . . . . ?
C1 B11 C2 B14 -30.4(3) . . . . ?
B12 B11 C2 B14 5.0(4) . . . . ?
B15 B11 C2 B14 106.5(3) . . . . ?
Ir1 B11 C2 B14 -132.0(3) . . . . ?
C2 C1 C3 S1 -66.0(4) . . . . ?
B12 C1 C3 S1 72.1(4) . . . . ?
B13 C1 C3 S1 149.6(3) . . . . ?
B14 C1 C3 S1 -136.3(3) . . . . ?
B11 C1 C3 S1 3.2(4) . . . . ?
C2 C1 C3 S2 112.5(3) . . . . ?
B12 C1 C3 S2 -109.4(3) . . . . ?
B13 C1 C3 S2 -31.8(4) . . . . ?
B14 C1 C3 S2 42.3(4) . . . . ?
B11 C1 C3 S2 -178.3(2) . . . . ?
Ir1 S1 C3 C1 -3.0(3) . . . . ?
Ir1 S1 C3 S2 178.6(2) . . . . ?
C4 S2 C3 C1 175.1(3) . . . . ?
C4 S2 C3 S1 -6.4(3) . . . . ?
B26 B22 C5 C7 -142.1(3) . . . . ?
B27 B22 C5 C7 155.5(4) . . . . ?
B23 B22 C5 C7 115.8(4) . . . . ?
B21 B22 C5 C7 -98.8(4) . . . . ?
B26 B22 C5 C6 -2.1(4) . . . . ?
B27 B22 C5 C6 -64.5(4) . . . . ?
B23 B22 C5 C6 -104.3(3) . . . . ?
B21 B22 C5 C6 41.2(3) . . . . ?
B26 B22 C5 B23 102.1(4) . . . . ?
B27 B22 C5 B23 39.8(3) . . . . ?
B21 B22 C5 B23 145.5(3) . . . . ?
B26 B22 C5 B24 66.2(4) . . . . ?
B27 B22 C5 B24 3.8(5) . . . . ?
B23 B22 C5 B24 -35.9(3) . . . . ?
B21 B22 C5 B24 109.6(3) . . . . ?
B26 B22 C5 B21 -43.3(3) . . . . ?
B27 B22 C5 B21 -105.7(4) . . . . ?
B23 B22 C5 B21 -145.5(3) . . . . ?
B27 B23 C5 C7 -150.0(4) . . . . ?
B28 B23 C5 C7 147.1(4) . . . . ?
B24 B23 C5 C7 107.1(4) . . . . ?
B22 B23 C5 C7 -109.5(4) . . . . ?
B27 B23 C5 C6 63.2(4) . . . . ?
B28 B23 C5 C6 0.3(4) . . . . ?
B24 B23 C5 C6 -39.7(3) . . . . ?
B22 B23 C5 C6 103.6(4) . . . . ?
B27 B23 C5 B22 -40.5(3) . . . . ?
B28 B23 C5 B22 -103.3(4) . . . . ?
B24 B23 C5 B22 -143.3(4) . . . . ?
B27 B23 C5 B24 102.9(4) . . . . ?
B28 B23 C5 B24 40.0(3) . . . . ?
B22 B23 C5 B24 143.3(4) . . . . ?
B27 B23 C5 B21 -6.3(4) . . . . ?
B28 B23 C5 B21 -69.2(4) . . . . ?
B24 B23 C5 B21 -109.2(4) . . . . ?
B22 B23 C5 B21 34.2(3) . . . . ?
C6 B24 C5 C7 106.4(4) . . . . ?
B28 B24 C5 C7 -156.0(3) . . . . ?
B29 B24 C5 C7 141.4(3) . . . . ?
B23 B24 C5 C7 -115.8(4) . . . . ?
B28 B24 C5 C6 97.6(4) . . . . ?
B29 B24 C5 C6 35.0(3) . . . . ?
B23 B24 C5 C6 137.8(3) . . . . ?
C6 B24 C5 B22 -101.5(4) . . . . ?
B28 B24 C5 B22 -3.9(5) . . . . ?
B29 B24 C5 B22 -66.5(4) . . . . ?
B23 B24 C5 B22 36.3(4) . . . . ?
C6 B24 C5 B23 -137.8(3) . . . . ?
B28 B24 C5 B23 -40.1(3) . . . . ?
B29 B24 C5 B23 -102.8(4) . . . . ?
C6 B24 C5 B21 -30.6(3) . . . . ?
B28 B24 C5 B21 67.0(4) . . . . ?
B29 B24 C5 B21 4.4(4) . . . . ?
B23 B24 C5 B21 107.2(4) . . . . ?
B26 B21 C5 C7 156.1(3) . . . . ?
C6 B21 C5 C7 -109.8(3) . . . . ?
B25 B21 C5 C7 -144.6(3) . . . . ?
B22 B21 C5 C7 113.9(4) . . . . ?
Ir2 B21 C5 C7 -1.2(4) . . . . ?
B26 B21 C5 C6 -94.1(3) . . . . ?
B25 B21 C5 C6 -34.8(3) . . . . ?
B22 B21 C5 C6 -136.3(3) . . . . ?
Ir2 B21 C5 C6 108.6(3) . . . . ?
B26 B21 C5 B22 42.1(3) . . . . ?
C6 B21 C5 B22 136.3(3) . . . . ?
B25 B21 C5 B22 101.5(3) . . . . ?
Ir2 B21 C5 B22 -115.1(3) . . . . ?
B26 B21 C5 B23 7.6(4) . . . . ?
C6 B21 C5 B23 101.8(3) . . . . ?
B25 B21 C5 B23 67.0(4) . . . . ?
B22 B21 C5 B23 -34.5(3) . . . . ?
Ir2 B21 C5 B23 -149.6(3) . . . . ?
B26 B21 C5 B24 -63.7(4) . . . . ?
C6 B21 C5 B24 30.4(3) . . . . ?
B25 B21 C5 B24 -4.4(4) . . . . ?
B22 B21 C5 B24 -105.9(4) . . . . ?
Ir2 B21 C5 B24 139.0(3) . . . . ?
C7 C5 C6 B25 141.6(3) . . . . ?
B22 C5 C6 B25 0.1(4) . . . . ?
B23 C5 C6 B25 -68.7(4) . . . . ?
B24 C5 C6 B25 -108.5(4) . . . . ?
B21 C5 C6 B25 41.1(3) . . . . ?
C7 C5 C6 B29 -148.1(4) . . . . ?
B22 C5 C6 B29 70.3(4) . . . . ?
B23 C5 C6 B29 1.6(5) . . . . ?
B24 C5 C6 B29 -38.2(3) . . . . ?
B21 C5 C6 B29 111.4(4) . . . . ?
C7 C5 C6 B24 -109.9(4) . . . . ?
B22 C5 C6 B24 108.6(3) . . . . ?
B23 C5 C6 B24 39.8(3) . . . . ?
B21 C5 C6 B24 149.6(3) . . . . ?
C7 C5 C6 B21 100.5(3) . . . . ?
B22 C5 C6 B21 -41.0(3) . . . . ?
B23 C5 C6 B21 -109.8(3) . . . . ?
B24 C5 C6 B21 -149.6(3) . . . . ?
B26 B25 C6 C5 2.1(4) . . . . ?
B30 B25 C6 C5 64.8(4) . . . . ?
B21 B25 C6 C5 -41.6(3) . . . . ?
B29 B25 C6 C5 104.0(4) . . . . ?
B26 B25 C6 B29 -102.0(4) . . . . ?
B30 B25 C6 B29 -39.2(4) . . . . ?
B21 B25 C6 B29 -145.6(3) . . . . ?
B26 B25 C6 B24 -66.3(4) . . . . ?
B30 B25 C6 B24 -3.6(5) . . . . ?
B21 B25 C6 B24 -110.0(3) . . . . ?
B29 B25 C6 B24 35.6(4) . . . . ?
B26 B25 C6 B21 43.6(3) . . . . ?
B30 B25 C6 B21 106.3(4) . . . . ?
B29 B25 C6 B21 145.6(3) . . . . ?
B30 B29 C6 C5 -65.1(4) . . . . ?
B24 B29 C6 C5 38.3(3) . . . . ?
B28 B29 C6 C5 -2.7(5) . . . . ?
B25 B29 C6 C5 -105.1(4) . . . . ?
B30 B29 C6 B25 40.0(4) . . . . ?
B24 B29 C6 B25 143.4(4) . . . . ?
B28 B29 C6 B25 102.4(4) . . . . ?
B30 B29 C6 B24 -103.4(4) . . . . ?
B28 B29 C6 B24 -41.1(3) . . . . ?
B25 B29 C6 B24 -143.4(4) . . . . ?
B30 B29 C6 B21 5.5(5) . . . . ?
B24 B29 C6 B21 108.9(4) . . . . ?
B28 B29 C6 B21 67.8(5) . . . . ?
B25 B29 C6 B21 -34.5(3) . . . . ?
B28 B24 C6 C5 -97.7(3) . . . . ?
B29 B24 C6 C5 -139.1(4) . . . . ?
B23 B24 C6 C5 -36.0(3) . . . . ?
C5 B24 C6 B25 102.3(4) . . . . ?
B28 B24 C6 B25 4.7(5) . . . . ?
B29 B24 C6 B25 -36.7(4) . . . . ?
B23 B24 C6 B25 66.3(4) . . . . ?
C5 B24 C6 B29 139.1(4) . . . . ?
B28 B24 C6 B29 41.4(3) . . . . ?
B23 B24 C6 B29 103.1(4) . . . . ?
C5 B24 C6 B21 31.0(3) . . . . ?
B28 B24 C6 B21 -66.7(4) . . . . ?
B29 B24 C6 B21 -108.1(4) . . . . ?
B23 B24 C6 B21 -5.0(4) . . . . ?
B26 B21 C6 C5 95.1(3) . . . . ?
B25 B21 C6 C5 136.7(3) . . . . ?
B22 B21 C6 C5 35.4(3) . . . . ?
Ir2 B21 C6 C5 -101.0(3) . . . . ?
B26 B21 C6 B25 -41.6(3) . . . . ?
C5 B21 C6 B25 -136.7(3) . . . . ?
B22 B21 C6 B25 -101.3(3) . . . . ?
Ir2 B21 C6 B25 122.3(3) . . . . ?
B26 B21 C6 B29 -6.3(4) . . . . ?
B25 B21 C6 B29 35.3(4) . . . . ?
C5 B21 C6 B29 -101.4(4) . . . . ?
B22 B21 C6 B29 -66.0(4) . . . . ?
Ir2 B21 C6 B29 157.6(3) . . . . ?
B26 B21 C6 B24 64.6(4) . . . . ?
B25 B21 C6 B24 106.2(4) . . . . ?
C5 B21 C6 B24 -30.5(3) . . . . ?
B22 B21 C6 B24 4.9(4) . . . . ?
Ir2 B21 C6 B24 -131.5(3) . . . . ?
C6 C5 C7 S3 -64.9(4) . . . . ?
B22 C5 C7 S3 73.2(4) . . . . ?
B23 C5 C7 S3 149.6(3) . . . . ?
B24 C5 C7 S3 -136.0(3) . . . . ?
B21 C5 C7 S3 4.0(4) . . . . ?
C6 C5 C7 S4 113.6(3) . . . . ?
B22 C5 C7 S4 -108.4(3) . . . . ?
B23 C5 C7 S4 -31.9(5) . . . . ?
B24 C5 C7 S4 42.5(4) . . . . ?
B21 C5 C7 S4 -177.5(2) . . . . ?
Ir2 S3 C7 C5 -4.9(3) . . . . ?
Ir2 S3 C7 S4 176.8(2) . . . . ?
C8 S4 C7 C5 174.0(3) . . . . ?
C8 S4 C7 S3 -7.6(4) . . . . ?
C13 C9 C10 C11 -4.9(4) . . . . ?
C14 C9 C10 C11 -173.3(3) . . . . ?
Ir1 C9 C10 C11 61.7(2) . . . . ?
C13 C9 C10 C15 168.2(3) . . . . ?
C14 C9 C10 C15 -0.3(6) . . . . ?
Ir1 C9 C10 C15 -125.3(4) . . . . ?
C13 C9 C10 Ir1 -66.5(2) . . . . ?
C14 C9 C10 Ir1 125.0(4) . . . . ?
C9 C10 C11 C12 5.4(4) . . . . ?
C15 C10 C11 C12 -167.7(3) . . . . ?
Ir1 C10 C11 C12 66.4(2) . . . . ?
C9 C10 C11 C16 176.2(3) . . . . ?
C15 C10 C11 C16 3.1(6) . . . . ?
Ir1 C10 C11 C16 -122.8(4) . . . . ?
C9 C10 C11 Ir1 -61.0(2) . . . . ?
C15 C10 C11 Ir1 125.9(4) . . . . ?
C10 C11 C12 C13 -3.8(4) . . . . ?
C16 C11 C12 C13 -174.8(3) . . . . ?
Ir1 C11 C12 C13 60.3(2) . . . . ?
C10 C11 C12 C17 170.9(3) . . . . ?
C16 C11 C12 C17 -0.1(6) . . . . ?
Ir1 C11 C12 C17 -125.0(3) . . . . ?
C10 C11 C12 Ir1 -64.1(2) . . . . ?
C16 C11 C12 Ir1 124.9(4) . . . . ?
C11 C12 C13 C9 0.8(4) . . . . ?
C17 C12 C13 C9 -174.0(3) . . . . ?
Ir1 C12 C13 C9 59.3(2) . . . . ?
C11 C12 C13 C18 177.7(3) . . . . ?
C17 C12 C13 C18 2.9(6) . . . . ?
Ir1 C12 C13 C18 -123.8(4) . . . . ?
C11 C12 C13 Ir1 -58.5(2) . . . . ?
C17 C12 C13 Ir1 126.8(3) . . . . ?
C10 C9 C13 C12 2.5(4) . . . . ?
C14 C9 C13 C12 171.4(3) . . . . ?
Ir1 C9 C13 C12 -62.6(2) . . . . ?
C10 C9 C13 C18 -174.4(3) . . . . ?
C14 C9 C13 C18 -5.5(6) . . . . ?
Ir1 C9 C13 C18 120.5(4) . . . . ?
C10 C9 C13 Ir1 65.1(2) . . . . ?
C14 C9 C13 Ir1 -126.0(4) . . . . ?
C23 C19 C20 C21 6.0(4) . . . . ?
C24 C19 C20 C21 -166.2(4) . . . . ?
Ir2 C19 C20 C21 66.9(3) . . . . ?
C23 C19 C20 C25 176.7(4) . . . . ?
C24 C19 C20 C25 4.6(7) . . . . ?
Ir2 C19 C20 C25 -122.3(5) . . . . ?
C23 C19 C20 Ir2 -61.0(3) . . . . ?
C24 C19 C20 Ir2 126.9(5) . . . . ?
C19 C20 C21 C22 -3.9(4) . . . . ?
C25 C20 C21 C22 -174.9(4) . . . . ?
Ir2 C20 C21 C22 60.9(3) . . . . ?
C19 C20 C21 C26 169.8(4) . . . . ?
C25 C20 C21 C26 -1.2(7) . . . . ?
Ir2 C20 C21 C26 -125.4(4) . . . . ?
C19 C20 C21 Ir2 -64.9(3) . . . . ?
C25 C20 C21 Ir2 124.2(5) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C26 C21 C22 C23 -173.3(4) . . . . ?
Ir2 C21 C22 C23 59.0(2) . . . . ?
C20 C21 C22 C27 177.2(4) . . . . ?
C26 C21 C22 C27 3.4(7) . . . . ?
Ir2 C21 C22 C27 -124.3(4) . . . . ?
C20 C21 C22 Ir2 -58.5(3) . . . . ?
C26 C21 C22 Ir2 127.7(4) . . . . ?
C20 C19 C23 C22 -5.6(4) . . . . ?
C24 C19 C23 C22 166.8(4) . . . . ?
Ir2 C19 C23 C22 -66.7(2) . . . . ?
C20 C19 C23 C28 -175.8(4) . . . . ?
C24 C19 C23 C28 -3.4(7) . . . . ?
Ir2 C19 C23 C28 123.1(4) . . . . ?
C20 C19 C23 Ir2 61.0(3) . . . . ?
C24 C19 C23 Ir2 -126.5(4) . . . . ?
C21 C22 C23 C19 3.2(4) . . . . ?
C27 C22 C23 C19 -173.5(4) . . . . ?
Ir2 C22 C23 C19 65.2(3) . . . . ?
C21 C22 C23 C28 173.9(4) . . . . ?
C27 C22 C23 C28 -2.8(6) . . . . ?
Ir2 C22 C23 C28 -124.1(4) . . . . ?
C21 C22 C23 Ir2 -62.1(3) . . . . ?
C27 C22 C23 Ir2 121.2(4) . . . . ?

_refine_diff_density_max         2.545
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_cu_200711b_a
_database_code_depnum_ccdc_archive 'CCDC 2042341'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H39 B20 Ir S4'
_chemical_formula_weight         780.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7778(15)
_cell_length_b                   15.0383(13)
_cell_length_c                   18.354(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.269(8)
_cell_angle_gamma                90
_cell_volume                     3349.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      72.33

_exptl_crystal_description       sheet
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    10.112
_shelx_estimated_absorpt_T_min   0.332
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84677
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.729
_diffrn_reflns_theta_max         71.492
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6540
_reflns_number_gt                6328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+2.8851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6540
_refine_ls_number_parameters     393
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.53842(2) 0.39138(2) 0.69726(2) 0.01818(5) Uani 1 1 d . . . . .
S1 S 0.49476(5) 0.25226(4) 0.72702(3) 0.02568(13) Uani 1 1 d . . . . .
S2 S 0.30192(7) 0.13050(5) 0.68500(5) 0.04604(19) Uani 1 1 d . . . . .
S3 S 0.58372(5) 0.34395(4) 0.58972(3) 0.02259(12) Uani 1 1 d . . . . .
S4 S 0.72262(7) 0.20583(5) 0.69539(4) 0.04101(18) Uani 1 1 d . . . . .
C1 C 0.2965(2) 0.29597(17) 0.62441(15) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.3286(2) 0.32022(17) 0.54766(14) 0.0254(5) Uani 1 1 d D . . . .
H2 H 0.385(2) 0.283(2) 0.5387(18) 0.032(8) Uiso 1 1 d D . . . .
B3 B 0.2073(3) 0.2631(2) 0.53600(19) 0.0328(6) Uani 1 1 d . . . . .
H3 H 0.190532 0.192633 0.516007 0.039 Uiso 1 1 calc R U . . .
B4 B 0.1579(2) 0.3088(2) 0.6087(2) 0.0347(7) Uani 1 1 d . . . . .
H4 H 0.107275 0.268524 0.636544 0.042 Uiso 1 1 calc R U . . .
B5 B 0.2572(3) 0.38807(19) 0.66151(19) 0.0279(6) Uani 1 1 d . . . . .
H5 H 0.270494 0.398676 0.724171 0.033 Uiso 1 1 calc R U . . .
B6 B 0.3753(2) 0.39620(17) 0.62644(17) 0.0213(6) Uani 1 1 d . . . . .
B7 B 0.2171(3) 0.3506(2) 0.47349(18) 0.0321(6) Uani 1 1 d . . . . .
H7 H 0.205623 0.337743 0.411364 0.039 Uiso 1 1 calc R U . . .
B8 B 0.1053(3) 0.3463(3) 0.5117(2) 0.0382(7) Uani 1 1 d . . . . .
H8 H 0.018912 0.331386 0.475045 0.046 Uiso 1 1 calc R U . . .
B9 B 0.1359(3) 0.4240(2) 0.5895(2) 0.0358(7) Uani 1 1 d . . . . .
H9 H 0.068662 0.460584 0.604053 0.043 Uiso 1 1 calc R U . . .
B10 B 0.2654(2) 0.4757(2) 0.59879(18) 0.0289(6) Uani 1 1 d . . . . .
H10 H 0.282332 0.546092 0.618910 0.035 Uiso 1 1 calc R U . . .
B11 B 0.3160(2) 0.4294(2) 0.52716(17) 0.0274(6) Uani 1 1 d . . . . .
H11 H 0.368775 0.467494 0.499497 0.033 Uiso 1 1 calc R U . . .
B12 B 0.1722(3) 0.4499(2) 0.50579(19) 0.0357(7) Uani 1 1 d . . . . .
H12 H 0.129358 0.503424 0.464873 0.043 Uiso 1 1 calc R U . . .
B13 B 0.6273(3) 0.10529(18) 0.5156(2) 0.0315(7) Uani 1 1 d . . . . .
H13 H 0.575397 0.070242 0.545736 0.038 Uiso 1 1 calc R U . . .
B14 B 0.5787(2) 0.1985(2) 0.45455(17) 0.0274(6) Uani 1 1 d . . . . .
H14 H 0.493204 0.224854 0.443751 0.033 Uiso 1 1 calc R U . . .
B15 B 0.6914(3) 0.2709(2) 0.46225(18) 0.0309(6) Uani 1 1 d . . . . .
H15 H 0.679755 0.344675 0.456306 0.037 Uiso 1 1 calc R U . . .
B16 B 0.8121(3) 0.2237(2) 0.5289(2) 0.0353(7) Uani 1 1 d . . . . .
H16 H 0.879565 0.265371 0.567474 0.042 Uiso 1 1 calc R U . . .
B17 B 0.7247(3) 0.0482(2) 0.4815(2) 0.0375(7) Uani 1 1 d . . . . .
H17 H 0.736130 -0.025507 0.488685 0.045 Uiso 1 1 calc R U . . .
B18 B 0.6052(3) 0.0957(2) 0.4156(2) 0.0339(7) Uani 1 1 d . . . . .
H18 H 0.537128 0.053619 0.378213 0.041 Uiso 1 1 calc R U . . .
B19 B 0.6448(3) 0.1978(2) 0.38236(18) 0.0323(6) Uani 1 1 d . . . . .
H19 H 0.602694 0.222999 0.322953 0.039 Uiso 1 1 calc R U . . .
B20 B 0.7893(3) 0.2131(2) 0.4285(2) 0.0363(7) Uani 1 1 d . . . . .
H20 H 0.842596 0.248499 0.399697 0.044 Uiso 1 1 calc R U . . .
B21 B 0.8384(3) 0.1208(2) 0.4897(2) 0.0382(8) Uani 1 1 d . . . . .
H21 H 0.924365 0.094751 0.502522 0.046 Uiso 1 1 calc R U . . .
B22 B 0.7361(3) 0.1055(2) 0.3996(2) 0.0341(7) Uani 1 1 d . . . . .
H22 H 0.754549 0.069679 0.351467 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3657(2) 0.22882(17) 0.67814(15) 0.0276(5) Uani 1 1 d . . . . .
C4 C 0.4059(3) 0.0730(2) 0.7587(2) 0.0584(10) Uani 1 1 d . . . . .
H4A H 0.472447 0.066860 0.743318 0.088 Uiso 1 1 calc R U . . .
H4B H 0.378783 0.013884 0.766286 0.088 Uiso 1 1 calc R U . . .
H4C H 0.423380 0.106803 0.806632 0.088 Uiso 1 1 calc R U . . .
C5 C 0.6831(2) 0.21044(16) 0.53944(14) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.7660(3) 0.1241(2) 0.55291(17) 0.0329(6) Uani 1 1 d D . . . .
H6 H 0.797(3) 0.1074(19) 0.6071(18) 0.032(9) Uiso 1 1 d D . . . .
C7 C 0.6657(2) 0.25200(17) 0.61062(14) 0.0254(5) Uani 1 1 d . . . . .
C8 C 0.5848(2) 0.44275(17) 0.81651(14) 0.0248(5) Uani 1 1 d . . . . .
C9 C 0.68722(19) 0.42310(17) 0.80272(14) 0.0240(5) Uani 1 1 d . . . . .
C10 C 0.6926(2) 0.47667(16) 0.74030(14) 0.0240(5) Uani 1 1 d . . . . .
C11 C 0.5941(2) 0.53086(16) 0.71470(14) 0.0239(5) Uani 1 1 d . . . . .
C12 C 0.5305(2) 0.51222(16) 0.76512(14) 0.0253(5) Uani 1 1 d . . . . .
C13 C 0.5452(3) 0.4035(2) 0.87852(17) 0.0372(7) Uani 1 1 d . . . . .
H13A H 0.575101 0.437839 0.925867 0.056 Uiso 1 1 calc R U . . .
H13B H 0.570114 0.341641 0.887641 0.056 Uiso 1 1 calc R U . . .
H13C H 0.464463 0.405289 0.862459 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7754(2) 0.3624(2) 0.85047(17) 0.0346(6) Uani 1 1 d . . . . .
H14A H 0.818769 0.393579 0.896996 0.052 Uiso 1 1 calc R U . . .
H14B H 0.823668 0.344245 0.820876 0.052 Uiso 1 1 calc R U . . .
H14C H 0.741202 0.309576 0.864712 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7856(2) 0.4799(2) 0.70699(18) 0.0360(6) Uani 1 1 d . . . . .
H15A H 0.833417 0.530634 0.728620 0.054 Uiso 1 1 calc R U . . .
H15B H 0.755906 0.486473 0.651144 0.054 Uiso 1 1 calc R U . . .
H15C H 0.828380 0.424757 0.719401 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5708(3) 0.60229(17) 0.65488(18) 0.0343(6) Uani 1 1 d . . . . .
H16A H 0.490946 0.610269 0.632761 0.051 Uiso 1 1 calc R U . . .
H16B H 0.601762 0.585189 0.614364 0.051 Uiso 1 1 calc R U . . .
H16C H 0.604421 0.658160 0.678385 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4349(2) 0.5647(2) 0.77233(18) 0.0366(6) Uani 1 1 d . . . . .
H17A H 0.380771 0.524267 0.782236 0.055 Uiso 1 1 calc R U . . .
H17B H 0.400693 0.597324 0.724567 0.055 Uiso 1 1 calc R U . . .
H17C H 0.460661 0.606871 0.814918 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B6 2.084(3) . ?
Ir1 C11 2.206(2) . ?
Ir1 C8 2.219(2) . ?
Ir1 C12 2.223(2) . ?
Ir1 C10 2.275(2) . ?
Ir1 S1 2.2754(6) . ?
Ir1 C9 2.298(2) . ?
Ir1 S3 2.3359(7) . ?
S1 C3 1.649(3) . ?
S2 C3 1.712(3) . ?
S2 C4 1.793(4) . ?
S3 C7 1.704(2) . ?
S4 C7 1.650(3) . ?
C1 C3 1.493(4) . ?
C1 C2 1.627(4) . ?
C1 B5 1.688(4) . ?
C1 B4 1.713(4) . ?
C1 B3 1.737(4) . ?
C1 B6 1.807(4) . ?
C2 B11 1.681(4) . ?
C2 B7 1.696(4) . ?
C2 B3 1.725(4) . ?
C2 B6 1.792(4) . ?
C2 H2 0.97(3) . ?
B3 B8 1.760(5) . ?
B3 B7 1.775(5) . ?
B3 B4 1.783(5) . ?
B3 H3 1.1200 . ?
B4 B9 1.773(5) . ?
B4 B8 1.786(5) . ?
B4 B5 1.789(4) . ?
B4 H4 1.1200 . ?
B5 B10 1.774(4) . ?
B5 B9 1.777(5) . ?
B5 B6 1.820(4) . ?
B5 H5 1.1200 . ?
B6 B10 1.792(4) . ?
B6 B11 1.810(4) . ?
B7 B12 1.767(5) . ?
B7 B8 1.779(5) . ?
B7 B11 1.787(4) . ?
B7 H7 1.1200 . ?
B8 B9 1.792(5) . ?
B8 B12 1.797(5) . ?
B8 H8 1.1200 . ?
B9 B12 1.782(5) . ?
B9 B10 1.787(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.779(4) . ?
B10 B12 1.791(4) . ?
B10 H10 1.1200 . ?
B11 B12 1.782(4) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B13 C6 1.711(5) . ?
B13 C5 1.733(4) . ?
B13 B18 1.774(5) . ?
B13 B17 1.779(5) . ?
B13 B14 1.781(4) . ?
B13 H13 1.1200 . ?
B14 C5 1.714(4) . ?
B14 B15 1.775(4) . ?
B14 B18 1.780(4) . ?
B14 B19 1.781(4) . ?
B14 H14 1.1200 . ?
B15 C5 1.714(4) . ?
B15 B19 1.779(4) . ?
B15 B20 1.785(5) . ?
B15 B16 1.787(5) . ?
B15 H15 1.1200 . ?
B16 C6 1.718(5) . ?
B16 C5 1.730(4) . ?
B16 B20 1.779(5) . ?
B16 B21 1.782(5) . ?
B16 H16 1.1200 . ?
B17 C6 1.693(5) . ?
B17 B18 1.774(5) . ?
B17 B22 1.778(5) . ?
B17 B21 1.785(5) . ?
B17 H17 1.1200 . ?
B18 B19 1.783(5) . ?
B18 B22 1.793(5) . ?
B18 H18 1.1200 . ?
B19 B22 1.777(4) . ?
B19 B20 1.788(5) . ?
B19 H19 1.1200 . ?
B20 B22 1.771(5) . ?
B20 B21 1.772(5) . ?
B20 H20 1.1200 . ?
B21 C6 1.695(4) . ?
B21 B22 1.773(5) . ?
B21 H21 1.1200 . ?
B22 H22 1.1200 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.527(3) . ?
C5 C6 1.645(3) . ?
C6 H6 0.98(3) . ?
C8 C12 1.432(4) . ?
C8 C9 1.440(3) . ?
C8 C13 1.504(4) . ?
C9 C10 1.420(4) . ?
C9 C14 1.501(4) . ?
C10 C11 1.449(3) . ?
C10 C15 1.498(4) . ?
C11 C12 1.437(4) . ?
C11 C16 1.498(4) . ?
C12 C17 1.494(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B6 Ir1 C11 105.75(9) . . ?
B6 Ir1 C8 120.57(10) . . ?
C11 Ir1 C8 63.36(9) . . ?
B6 Ir1 C12 96.25(10) . . ?
C11 Ir1 C12 37.87(9) . . ?
C8 Ir1 C12 37.62(9) . . ?
B6 Ir1 C10 141.74(10) . . ?
C11 Ir1 C10 37.70(9) . . ?
C8 Ir1 C10 61.77(9) . . ?
C12 Ir1 C10 62.04(9) . . ?
B6 Ir1 S1 84.78(7) . . ?
C11 Ir1 S1 158.70(7) . . ?
C8 Ir1 S1 95.34(7) . . ?
C12 Ir1 S1 124.02(7) . . ?
C10 Ir1 S1 133.30(6) . . ?
B6 Ir1 C9 156.91(10) . . ?
C11 Ir1 C9 62.38(9) . . ?
C8 Ir1 C9 37.11(9) . . ?
C12 Ir1 C9 61.92(9) . . ?
C10 Ir1 C9 36.17(9) . . ?
S1 Ir1 C9 100.89(6) . . ?
B6 Ir1 S3 87.02(8) . . ?
C11 Ir1 S3 105.01(7) . . ?
C8 Ir1 S3 151.57(7) . . ?
C12 Ir1 S3 142.17(7) . . ?
C10 Ir1 S3 92.77(6) . . ?
S1 Ir1 S3 93.81(2) . . ?
C9 Ir1 S3 114.60(7) . . ?
C3 S1 Ir1 110.15(9) . . ?
C3 S2 C4 102.39(15) . . ?
C7 S3 Ir1 110.80(9) . . ?
C3 C1 C2 117.7(2) . . ?
C3 C1 B5 118.6(2) . . ?
C2 C1 B5 110.7(2) . . ?
C3 C1 B4 123.7(2) . . ?
C2 C1 B4 110.9(2) . . ?
B5 C1 B4 63.47(18) . . ?
C3 C1 B3 120.3(2) . . ?
C2 C1 B3 61.61(16) . . ?
B5 C1 B3 114.8(2) . . ?
B4 C1 B3 62.23(18) . . ?
C3 C1 B6 109.85(19) . . ?
C2 C1 B6 62.66(15) . . ?
B5 C1 B6 62.68(16) . . ?
B4 C1 B6 116.7(2) . . ?
B3 C1 B6 117.1(2) . . ?
C1 C2 B11 112.4(2) . . ?
C1 C2 B7 112.3(2) . . ?
B11 C2 B7 63.91(18) . . ?
C1 C2 B3 62.32(17) . . ?
B11 C2 B3 116.1(2) . . ?
B7 C2 B3 62.52(19) . . ?
C1 C2 B6 63.58(15) . . ?
B11 C2 B6 62.74(16) . . ?
B7 C2 B6 117.4(2) . . ?
B3 C2 B6 118.5(2) . . ?
C1 C2 H2 114.9(19) . . ?
B11 C2 H2 123.4(19) . . ?
B7 C2 H2 120.3(19) . . ?
B3 C2 H2 112.3(19) . . ?
B6 C2 H2 115.3(19) . . ?
C2 B3 C1 56.07(15) . . ?
C2 B3 B8 104.1(2) . . ?
C1 B3 B8 104.6(2) . . ?
C2 B3 B7 57.92(17) . . ?
C1 B3 B7 103.6(2) . . ?
B8 B3 B7 60.4(2) . . ?
C2 B3 B4 103.3(2) . . ?
C1 B3 B4 58.23(16) . . ?
B8 B3 B4 60.5(2) . . ?
B7 B3 B4 108.1(2) . . ?
C2 B3 H3 125.7 . . ?
C1 B3 H3 125.3 . . ?
B8 B3 H3 122.6 . . ?
B7 B3 H3 122.3 . . ?
B4 B3 H3 122.3 . . ?
C1 B4 B9 103.6(2) . . ?
C1 B4 B3 59.54(16) . . ?
B9 B4 B3 107.4(2) . . ?
C1 B4 B8 104.5(2) . . ?
B9 B4 B8 60.5(2) . . ?
B3 B4 B8 59.11(19) . . ?
C1 B4 B5 57.57(16) . . ?
B9 B4 B5 59.86(18) . . ?
B3 B4 B5 107.8(2) . . ?
B8 B4 B5 108.2(2) . . ?
C1 B4 H4 125.2 . . ?
B9 B4 H4 122.7 . . ?
B3 B4 H4 121.6 . . ?
B8 B4 H4 122.3 . . ?
B5 B4 H4 121.7 . . ?
C1 B5 B10 105.2(2) . . ?
C1 B5 B9 104.5(2) . . ?
B10 B5 B9 60.44(19) . . ?
C1 B5 B4 58.96(16) . . ?
B10 B5 B4 108.6(2) . . ?
B9 B5 B4 59.63(19) . . ?
C1 B5 B6 61.86(15) . . ?
B10 B5 B6 59.79(16) . . ?
B9 B5 B6 110.1(2) . . ?
B4 B5 B6 112.3(2) . . ?
C1 B5 H5 124.2 . . ?
B10 B5 H5 122.7 . . ?
B9 B5 H5 122.4 . . ?
B4 B5 H5 120.3 . . ?
B6 B5 H5 118.5 . . ?
B10 B6 C2 99.41(19) . . ?
B10 B6 C1 99.70(19) . . ?
C2 B6 C1 53.76(14) . . ?
B10 B6 B11 59.19(16) . . ?
C2 B6 B11 55.62(15) . . ?
C1 B6 B11 98.91(19) . . ?
B10 B6 B5 58.82(17) . . ?
C2 B6 B5 98.00(18) . . ?
C1 B6 B5 55.46(14) . . ?
B11 B6 B5 104.1(2) . . ?
B10 B6 Ir1 137.89(18) . . ?
C2 B6 Ir1 119.74(17) . . ?
C1 B6 Ir1 115.21(16) . . ?
B11 B6 Ir1 131.16(18) . . ?
B5 B6 Ir1 123.71(19) . . ?
C2 B7 B12 103.7(2) . . ?
C2 B7 B3 59.56(17) . . ?
B12 B7 B3 108.3(2) . . ?
C2 B7 B8 104.5(2) . . ?
B12 B7 B8 60.9(2) . . ?
B3 B7 B8 59.37(19) . . ?
C2 B7 B11 57.64(16) . . ?
B12 B7 B11 60.16(18) . . ?
B3 B7 B11 108.4(2) . . ?
B8 B7 B11 108.9(2) . . ?
C2 B7 H7 125.4 . . ?
B12 B7 H7 122.3 . . ?
B3 B7 H7 121.1 . . ?
B8 B7 H7 122.0 . . ?
B11 B7 H7 121.3 . . ?
B3 B8 B7 60.21(19) . . ?
B3 B8 B4 60.36(19) . . ?
B7 B8 B4 107.8(2) . . ?
B3 B8 B9 107.6(2) . . ?
B7 B8 B9 106.8(2) . . ?
B4 B8 B9 59.4(2) . . ?
B3 B8 B12 107.6(2) . . ?
B7 B8 B12 59.23(19) . . ?
B4 B8 B12 107.2(2) . . ?
B9 B8 B12 59.5(2) . . ?
B3 B8 H8 121.5 . . ?
B7 B8 H8 122.2 . . ?
B4 B8 H8 121.9 . . ?
B9 B8 H8 122.5 . . ?
B12 B8 H8 122.3 . . ?
B4 B9 B5 60.51(17) . . ?
B4 B9 B12 108.4(2) . . ?
B5 B9 B12 107.8(2) . . ?
B4 B9 B10 108.7(2) . . ?
B5 B9 B10 59.69(17) . . ?
B12 B9 B10 60.22(18) . . ?
B4 B9 B8 60.1(2) . . ?
B5 B9 B8 108.4(2) . . ?
B12 B9 B8 60.4(2) . . ?
B10 B9 B8 108.9(2) . . ?
B4 B9 H9 121.2 . . ?
B5 B9 H9 121.8 . . ?
B12 B9 H9 121.7 . . ?
B10 B9 H9 121.3 . . ?
B8 B9 H9 121.2 . . ?
B5 B10 B11 107.3(2) . . ?
B5 B10 B9 59.87(19) . . ?
B11 B10 B9 107.5(2) . . ?
B5 B10 B12 107.5(2) . . ?
B11 B10 B12 59.87(17) . . ?
B9 B10 B12 59.74(19) . . ?
B5 B10 B6 61.39(17) . . ?
B11 B10 B6 60.92(16) . . ?
B9 B10 B6 110.9(2) . . ?
B12 B10 B6 110.7(2) . . ?
B5 B10 H10 122.2 . . ?
B11 B10 H10 122.4 . . ?
B9 B10 H10 121.3 . . ?
B12 B10 H10 121.4 . . ?
B6 B10 H10 118.9 . . ?
C2 B11 B10 104.3(2) . . ?
C2 B11 B12 103.7(2) . . ?
B10 B11 B12 60.38(17) . . ?
C2 B11 B7 58.44(17) . . ?
B10 B11 B7 107.9(2) . . ?
B12 B11 B7 59.37(18) . . ?
C2 B11 B6 61.63(15) . . ?
B10 B11 B6 59.88(16) . . ?
B12 B11 B6 110.2(2) . . ?
B7 B11 B6 111.8(2) . . ?
C2 B11 H11 124.9 . . ?
B10 B11 H11 123.0 . . ?
B12 B11 H11 122.5 . . ?
B7 B11 H11 120.8 . . ?
B6 B11 H11 118.4 . . ?
B7 B12 B11 60.47(18) . . ?
B7 B12 B9 107.7(2) . . ?
B11 B12 B9 107.6(2) . . ?
B7 B12 B10 108.3(2) . . ?
B11 B12 B10 59.74(17) . . ?
B9 B12 B10 60.04(18) . . ?
B7 B12 B8 59.87(19) . . ?
B11 B12 B8 108.3(2) . . ?
B9 B12 B8 60.1(2) . . ?
B10 B12 B8 108.5(2) . . ?
B7 B12 H12 121.6 . . ?
B11 B12 H12 121.7 . . ?
B9 B12 H12 122.0 . . ?
B10 B12 H12 121.5 . . ?
B8 B12 H12 121.4 . . ?
C6 B13 C5 57.05(16) . . ?
C6 B13 B18 103.7(2) . . ?
C5 B13 B18 104.8(2) . . ?
C6 B13 B17 57.99(19) . . ?
C5 B13 B17 104.6(2) . . ?
B18 B13 B17 59.91(19) . . ?
C6 B13 B14 103.6(2) . . ?
C5 B13 B14 58.36(15) . . ?
B18 B13 B14 60.10(18) . . ?
B17 B13 B14 107.6(2) . . ?
C6 B13 H13 125.4 . . ?
C5 B13 H13 124.4 . . ?
B18 B13 H13 123.1 . . ?
B17 B13 H13 122.3 . . ?
B14 B13 H13 122.5 . . ?
C5 B14 B15 58.83(16) . . ?
C5 B14 B18 105.3(2) . . ?
B15 B14 B18 108.2(2) . . ?
C5 B14 B13 59.44(17) . . ?
B15 B14 B13 108.6(2) . . ?
B18 B14 B13 59.76(19) . . ?
C5 B14 B19 105.1(2) . . ?
B15 B14 B19 60.05(18) . . ?
B18 B14 B19 60.09(18) . . ?
B13 B14 B19 108.1(2) . . ?
C5 B14 H14 124.2 . . ?
B15 B14 H14 121.3 . . ?
B18 B14 H14 122.3 . . ?
B13 B14 H14 121.2 . . ?
B19 B14 H14 122.3 . . ?
C5 B15 B14 58.79(16) . . ?
C5 B15 B19 105.2(2) . . ?
B14 B15 B19 60.13(17) . . ?
C5 B15 B20 105.0(2) . . ?
B14 B15 B20 108.2(2) . . ?
B19 B15 B20 60.21(18) . . ?
C5 B15 B16 59.17(17) . . ?
B14 B15 B16 108.4(2) . . ?
B19 B15 B16 108.2(2) . . ?
B20 B15 B16 59.74(19) . . ?
C5 B15 H15 124.4 . . ?
B14 B15 H15 121.3 . . ?
B19 B15 H15 122.1 . . ?
B20 B15 H15 122.3 . . ?
B16 B15 H15 121.3 . . ?
C6 B16 C5 57.00(16) . . ?
C6 B16 B20 103.2(2) . . ?
C5 B16 B20 104.6(2) . . ?
C6 B16 B21 57.90(19) . . ?
C5 B16 B21 104.5(2) . . ?
B20 B16 B21 59.7(2) . . ?
C6 B16 B15 103.3(2) . . ?
C5 B16 B15 58.32(16) . . ?
B20 B16 B15 60.08(19) . . ?
B21 B16 B15 107.5(2) . . ?
C6 B16 H16 125.7 . . ?
C5 B16 H16 124.4 . . ?
B20 B16 H16 123.3 . . ?
B21 B16 H16 122.4 . . ?
B15 B16 H16 122.6 . . ?
C6 B17 B18 104.4(2) . . ?
C6 B17 B22 103.9(2) . . ?
B18 B17 B22 60.6(2) . . ?
C6 B17 B13 59.00(18) . . ?
B18 B17 B13 59.9(2) . . ?
B22 B17 B13 108.4(2) . . ?
C6 B17 B21 58.27(19) . . ?
B18 B17 B21 108.3(2) . . ?
B22 B17 B21 59.7(2) . . ?
B13 B17 B21 108.4(2) . . ?
C6 B17 H17 125.3 . . ?
B18 B17 H17 122.1 . . ?
B22 B17 H17 122.4 . . ?
B13 B17 H17 121.1 . . ?
B21 B17 H17 121.5 . . ?
B13 B18 B17 60.19(19) . . ?
B13 B18 B14 60.15(17) . . ?
B17 B18 B14 107.9(2) . . ?
B13 B18 B19 108.3(2) . . ?
B17 B18 B19 107.7(2) . . ?
B14 B18 B19 59.98(18) . . ?
B13 B18 B22 108.0(3) . . ?
B17 B18 B22 59.8(2) . . ?
B14 B18 B22 107.5(2) . . ?
B19 B18 B22 59.61(18) . . ?
B13 B18 H18 121.4 . . ?
B17 B18 H18 121.8 . . ?
B14 B18 H18 121.9 . . ?
B19 B18 H18 121.8 . . ?
B22 B18 H18 122.1 . . ?
B22 B19 B15 107.8(2) . . ?
B22 B19 B14 108.1(2) . . ?
B15 B19 B14 59.83(17) . . ?
B22 B19 B18 60.48(19) . . ?
B15 B19 B18 107.9(2) . . ?
B14 B19 B18 59.93(18) . . ?
B22 B19 B20 59.58(19) . . ?
B15 B19 B20 60.06(18) . . ?
B14 B19 B20 107.9(2) . . ?
B18 B19 B20 108.1(2) . . ?
B22 B19 H19 121.7 . . ?
B15 B19 H19 121.9 . . ?
B14 B19 H19 121.8 . . ?
B18 B19 H19 121.5 . . ?
B20 B19 H19 121.9 . . ?
B22 B20 B21 60.0(2) . . ?
B22 B20 B16 108.4(2) . . ?
B21 B20 B16 60.3(2) . . ?
B22 B20 B15 107.8(2) . . ?
B21 B20 B15 108.0(2) . . ?
B16 B20 B15 60.19(18) . . ?
B22 B20 B19 59.90(19) . . ?
B21 B20 B19 107.9(2) . . ?
B16 B20 B19 108.2(2) . . ?
B15 B20 B19 59.73(18) . . ?
B22 B20 H20 121.7 . . ?
B21 B20 H20 121.7 . . ?
B16 B20 H20 121.3 . . ?
B15 B20 H20 121.9 . . ?
B19 B20 H20 121.9 . . ?
C6 B21 B20 104.5(2) . . ?
C6 B21 B22 104.0(2) . . ?
B20 B21 B22 59.96(19) . . ?
C6 B21 B16 59.14(19) . . ?
B20 B21 B16 60.1(2) . . ?
B22 B21 B16 108.2(2) . . ?
C6 B21 B17 58.13(19) . . ?
B20 B21 B17 108.0(2) . . ?
B22 B21 B17 60.0(2) . . ?
B16 B21 B17 108.3(2) . . ?
C6 B21 H21 125.2 . . ?
B20 B21 H21 122.4 . . ?
B22 B21 H21 122.5 . . ?
B16 B21 H21 121.0 . . ?
B17 B21 H21 121.5 . . ?
B20 B22 B21 60.0(2) . . ?
B20 B22 B19 60.51(18) . . ?
B21 B22 B19 108.3(2) . . ?
B20 B22 B17 108.3(2) . . ?
B21 B22 B17 60.4(2) . . ?
B19 B22 B17 107.8(2) . . ?
B20 B22 B18 108.4(2) . . ?
B21 B22 B18 108.1(2) . . ?
B19 B22 B18 59.91(19) . . ?
B17 B22 B18 59.6(2) . . ?
B20 B22 H22 121.3 . . ?
B21 B22 H22 121.5 . . ?
B19 B22 H22 121.6 . . ?
B17 B22 H22 121.8 . . ?
B18 B22 H22 121.8 . . ?
C1 C3 S1 119.95(18) . . ?
C1 C3 S2 115.81(19) . . ?
S1 C3 S2 124.23(17) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 117.0(2) . . ?
C7 C5 B14 122.7(2) . . ?
C6 C5 B14 109.6(2) . . ?
C7 C5 B15 123.6(2) . . ?
C6 C5 B15 109.8(2) . . ?
B14 C5 B15 62.38(17) . . ?
C7 C5 B16 116.7(2) . . ?
C6 C5 B16 61.13(18) . . ?
B14 C5 B16 114.1(2) . . ?
B15 C5 B16 62.51(18) . . ?
C7 C5 B13 115.5(2) . . ?
C6 C5 B13 60.79(18) . . ?
B14 C5 B13 62.20(18) . . ?
B15 C5 B13 113.7(2) . . ?
B16 C5 B13 114.1(2) . . ?
C5 C6 B17 112.7(2) . . ?
C5 C6 B21 112.5(2) . . ?
B17 C6 B21 63.6(2) . . ?
C5 C6 B13 62.15(16) . . ?
B17 C6 B13 63.0(2) . . ?
B21 C6 B13 116.1(3) . . ?
C5 C6 B16 61.87(17) . . ?
B17 C6 B16 116.0(2) . . ?
B21 C6 B16 63.0(2) . . ?
B13 C6 B16 115.9(2) . . ?
C5 C6 H6 112.8(19) . . ?
B17 C6 H6 122.8(18) . . ?
B21 C6 H6 124(2) . . ?
B13 C6 H6 113(2) . . ?
B16 C6 H6 115.1(19) . . ?
C5 C7 S4 119.68(18) . . ?
C5 C7 S3 112.58(18) . . ?
S4 C7 S3 127.73(16) . . ?
C12 C8 C9 108.2(2) . . ?
C12 C8 C13 125.2(2) . . ?
C9 C8 C13 126.3(2) . . ?
C12 C8 Ir1 71.34(14) . . ?
C9 C8 Ir1 74.43(14) . . ?
C13 C8 Ir1 124.09(18) . . ?
C10 C9 C8 107.6(2) . . ?
C10 C9 C14 126.8(2) . . ?
C8 C9 C14 125.4(2) . . ?
C10 C9 Ir1 71.02(14) . . ?
C8 C9 Ir1 68.46(13) . . ?
C14 C9 Ir1 129.55(19) . . ?
C9 C10 C11 108.9(2) . . ?
C9 C10 C15 126.4(2) . . ?
C11 C10 C15 124.7(2) . . ?
C9 C10 Ir1 72.80(14) . . ?
C11 C10 Ir1 68.55(13) . . ?
C15 C10 Ir1 126.03(18) . . ?
C12 C11 C10 106.9(2) . . ?
C12 C11 C16 126.1(2) . . ?
C10 C11 C16 126.4(2) . . ?
C12 C11 Ir1 71.72(13) . . ?
C10 C11 Ir1 73.75(13) . . ?
C16 C11 Ir1 126.50(18) . . ?
C8 C12 C11 108.2(2) . . ?
C8 C12 C17 124.5(2) . . ?
C11 C12 C17 126.6(2) . . ?
C8 C12 Ir1 71.05(14) . . ?
C11 C12 Ir1 70.41(13) . . ?
C17 C12 Ir1 131.53(18) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B11 -140.0(2) . . . . ?
B5 C1 C2 B11 0.9(3) . . . . ?
B4 C1 C2 B11 69.4(3) . . . . ?
B3 C1 C2 B11 108.7(2) . . . . ?
B6 C1 C2 B11 -40.75(19) . . . . ?
C3 C1 C2 B7 150.2(2) . . . . ?
B5 C1 C2 B7 -68.9(3) . . . . ?
B4 C1 C2 B7 -0.4(3) . . . . ?
B3 C1 C2 B7 38.9(2) . . . . ?
B6 C1 C2 B7 -110.6(2) . . . . ?
C3 C1 C2 B3 111.3(3) . . . . ?
B5 C1 C2 B3 -107.8(2) . . . . ?
B4 C1 C2 B3 -39.4(2) . . . . ?
B6 C1 C2 B3 -149.5(2) . . . . ?
C3 C1 C2 B6 -99.2(2) . . . . ?
B5 C1 C2 B6 41.66(19) . . . . ?
B4 C1 C2 B6 110.1(2) . . . . ?
B3 C1 C2 B6 149.5(2) . . . . ?
B11 C2 B3 C1 -102.8(2) . . . . ?
B7 C2 B3 C1 -139.0(2) . . . . ?
B6 C2 B3 C1 -31.1(2) . . . . ?
C1 C2 B3 B8 98.3(2) . . . . ?
B11 C2 B3 B8 -4.5(3) . . . . ?
B7 C2 B3 B8 -40.8(2) . . . . ?
B6 C2 B3 B8 67.1(3) . . . . ?
C1 C2 B3 B7 139.0(2) . . . . ?
B11 C2 B3 B7 36.2(2) . . . . ?
B6 C2 B3 B7 107.9(2) . . . . ?
C1 C2 B3 B4 35.8(2) . . . . ?
B11 C2 B3 B4 -67.0(3) . . . . ?
B7 C2 B3 B4 -103.2(2) . . . . ?
B6 C2 B3 B4 4.7(3) . . . . ?
C3 C1 B3 C2 -107.3(3) . . . . ?
B5 C1 B3 C2 101.1(2) . . . . ?
B4 C1 B3 C2 138.0(2) . . . . ?
B6 C1 B3 C2 30.4(2) . . . . ?
C3 C1 B3 B8 155.4(2) . . . . ?
C2 C1 B3 B8 -97.3(2) . . . . ?
B5 C1 B3 B8 3.7(3) . . . . ?
B4 C1 B3 B8 40.6(2) . . . . ?
B6 C1 B3 B8 -66.9(3) . . . . ?
C3 C1 B3 B7 -142.1(2) . . . . ?
C2 C1 B3 B7 -34.84(19) . . . . ?
B5 C1 B3 B7 66.2(3) . . . . ?
B4 C1 B3 B7 103.1(2) . . . . ?
B6 C1 B3 B7 -4.4(3) . . . . ?
C3 C1 B3 B4 114.7(3) . . . . ?
C2 C1 B3 B4 -138.0(2) . . . . ?
B5 C1 B3 B4 -36.9(2) . . . . ?
B6 C1 B3 B4 -107.5(2) . . . . ?
C3 C1 B4 B9 148.1(2) . . . . ?
C2 C1 B4 B9 -63.4(3) . . . . ?
B5 C1 B4 B9 40.0(2) . . . . ?
B3 C1 B4 B9 -102.4(2) . . . . ?
B6 C1 B4 B9 5.7(3) . . . . ?
C3 C1 B4 B3 -109.5(3) . . . . ?
C2 C1 B4 B3 39.1(2) . . . . ?
B5 C1 B4 B3 142.5(2) . . . . ?
B6 C1 B4 B3 108.1(2) . . . . ?
C3 C1 B4 B8 -149.4(2) . . . . ?
C2 C1 B4 B8 -0.8(3) . . . . ?
B5 C1 B4 B8 102.6(2) . . . . ?
B3 C1 B4 B8 -39.9(2) . . . . ?
B6 C1 B4 B8 68.2(3) . . . . ?
C3 C1 B4 B5 108.0(3) . . . . ?
C2 C1 B4 B5 -103.4(2) . . . . ?
B3 C1 B4 B5 -142.5(2) . . . . ?
B6 C1 B4 B5 -34.4(2) . . . . ?
C2 B3 B4 C1 -34.81(19) . . . . ?
B8 B3 B4 C1 -133.6(2) . . . . ?
B7 B3 B4 C1 -95.0(2) . . . . ?
C2 B3 B4 B9 61.0(3) . . . . ?
C1 B3 B4 B9 95.8(2) . . . . ?
B8 B3 B4 B9 -37.8(2) . . . . ?
B7 B3 B4 B9 0.8(3) . . . . ?
C2 B3 B4 B8 98.8(2) . . . . ?
C1 B3 B4 B8 133.6(2) . . . . ?
B7 B3 B4 B8 38.6(2) . . . . ?
C2 B3 B4 B5 -2.1(3) . . . . ?
C1 B3 B4 B5 32.7(2) . . . . ?
B8 B3 B4 B5 -100.9(3) . . . . ?
B7 B3 B4 B5 -62.3(3) . . . . ?
C3 C1 B5 B10 141.4(2) . . . . ?
C2 C1 B5 B10 0.9(3) . . . . ?
B4 C1 B5 B10 -102.9(2) . . . . ?
B3 C1 B5 B10 -66.4(3) . . . . ?
B6 C1 B5 B10 42.55(19) . . . . ?
C3 C1 B5 B9 -155.8(2) . . . . ?
C2 C1 B5 B9 63.6(3) . . . . ?
B4 C1 B5 B9 -40.1(2) . . . . ?
B3 C1 B5 B9 -3.7(3) . . . . ?
B6 C1 B5 B9 105.3(2) . . . . ?
C3 C1 B5 B4 -115.7(3) . . . . ?
C2 C1 B5 B4 103.7(2) . . . . ?
B3 C1 B5 B4 36.4(2) . . . . ?
B6 C1 B5 B4 145.4(2) . . . . ?
C3 C1 B5 B6 98.9(2) . . . . ?
C2 C1 B5 B6 -41.65(19) . . . . ?
B4 C1 B5 B6 -145.4(2) . . . . ?
B3 C1 B5 B6 -109.0(2) . . . . ?
B9 B4 B5 C1 -133.7(2) . . . . ?
B3 B4 B5 C1 -33.5(2) . . . . ?
B8 B4 B5 C1 -95.9(2) . . . . ?
C1 B4 B5 B10 96.9(2) . . . . ?
B9 B4 B5 B10 -36.8(2) . . . . ?
B3 B4 B5 B10 63.5(3) . . . . ?
B8 B4 B5 B10 1.0(3) . . . . ?
C1 B4 B5 B9 133.7(2) . . . . ?
B3 B4 B5 B9 100.2(3) . . . . ?
B8 B4 B5 B9 37.8(2) . . . . ?
C1 B4 B5 B6 32.8(2) . . . . ?
B9 B4 B5 B6 -101.0(2) . . . . ?
B3 B4 B5 B6 -0.7(3) . . . . ?
B8 B4 B5 B6 -63.2(3) . . . . ?
C1 C2 B6 B10 -95.2(2) . . . . ?
B11 C2 B6 B10 42.06(19) . . . . ?
B7 C2 B6 B10 7.5(3) . . . . ?
B3 C2 B6 B10 -64.4(3) . . . . ?
B11 C2 B6 C1 137.2(2) . . . . ?
B7 C2 B6 C1 102.7(2) . . . . ?
B3 C2 B6 C1 30.8(2) . . . . ?
C1 C2 B6 B11 -137.2(2) . . . . ?
B7 C2 B6 B11 -34.6(2) . . . . ?
B3 C2 B6 B11 -106.5(3) . . . . ?
C1 C2 B6 B5 -35.61(17) . . . . ?
B11 C2 B6 B5 101.6(2) . . . . ?
B7 C2 B6 B5 67.1(3) . . . . ?
B3 C2 B6 B5 -4.9(3) . . . . ?
C1 C2 B6 Ir1 100.9(2) . . . . ?
B11 C2 B6 Ir1 -121.8(2) . . . . ?
B7 C2 B6 Ir1 -156.40(19) . . . . ?
B3 C2 B6 Ir1 131.7(2) . . . . ?
C3 C1 B6 B10 -153.6(2) . . . . ?
C2 C1 B6 B10 94.6(2) . . . . ?
B5 C1 B6 B10 -40.95(19) . . . . ?
B4 C1 B6 B10 -6.3(3) . . . . ?
B3 C1 B6 B10 64.5(3) . . . . ?
C3 C1 B6 C2 111.7(2) . . . . ?
B5 C1 B6 C2 -135.6(2) . . . . ?
B4 C1 B6 C2 -100.9(2) . . . . ?
B3 C1 B6 C2 -30.1(2) . . . . ?
C3 C1 B6 B11 146.3(2) . . . . ?
C2 C1 B6 B11 34.56(17) . . . . ?
B5 C1 B6 B11 -101.0(2) . . . . ?
B4 C1 B6 B11 -66.4(2) . . . . ?
B3 C1 B6 B11 4.5(3) . . . . ?
C3 C1 B6 B5 -112.7(2) . . . . ?
C2 C1 B6 B5 135.6(2) . . . . ?
B4 C1 B6 B5 34.7(2) . . . . ?
B3 C1 B6 B5 105.5(2) . . . . ?
C3 C1 B6 Ir1 2.2(3) . . . . ?
C2 C1 B6 Ir1 -109.56(19) . . . . ?
B5 C1 B6 Ir1 114.9(2) . . . . ?
B4 C1 B6 Ir1 149.53(19) . . . . ?
B3 C1 B6 Ir1 -139.7(2) . . . . ?
C1 B5 B6 B10 131.0(2) . . . . ?
B9 B5 B6 B10 34.9(2) . . . . ?
B4 B5 B6 B10 99.3(3) . . . . ?
C1 B5 B6 C2 34.76(17) . . . . ?
B10 B5 B6 C2 -96.2(2) . . . . ?
B9 B5 B6 C2 -61.3(2) . . . . ?
B4 B5 B6 C2 3.1(3) . . . . ?
B10 B5 B6 C1 -131.0(2) . . . . ?
B9 B5 B6 C1 -96.1(2) . . . . ?
B4 B5 B6 C1 -31.7(2) . . . . ?
C1 B5 B6 B11 91.2(2) . . . . ?
B10 B5 B6 B11 -39.75(18) . . . . ?
B9 B5 B6 B11 -4.9(3) . . . . ?
B4 B5 B6 B11 59.5(3) . . . . ?
C1 B5 B6 Ir1 -99.3(2) . . . . ?
B10 B5 B6 Ir1 129.7(2) . . . . ?
B9 B5 B6 Ir1 164.55(18) . . . . ?
B4 B5 B6 Ir1 -131.1(2) . . . . ?
C1 C2 B7 B12 64.5(3) . . . . ?
B11 C2 B7 B12 -40.4(2) . . . . ?
B3 C2 B7 B12 103.3(2) . . . . ?
B6 C2 B7 B12 -6.3(3) . . . . ?
C1 C2 B7 B3 -38.8(2) . . . . ?
B11 C2 B7 B3 -143.8(2) . . . . ?
B6 C2 B7 B3 -109.6(2) . . . . ?
C1 C2 B7 B8 1.5(3) . . . . ?
B11 C2 B7 B8 -103.4(2) . . . . ?
B3 C2 B7 B8 40.3(2) . . . . ?
B6 C2 B7 B8 -69.3(3) . . . . ?
C1 C2 B7 B11 104.9(2) . . . . ?
B3 C2 B7 B11 143.8(2) . . . . ?
B6 C2 B7 B11 34.2(2) . . . . ?
C1 B3 B7 C2 34.02(18) . . . . ?
B8 B3 B7 C2 133.3(2) . . . . ?
B4 B3 B7 C2 94.6(2) . . . . ?
C2 B3 B7 B12 -95.5(2) . . . . ?
C1 B3 B7 B12 -61.5(3) . . . . ?
B8 B3 B7 B12 37.8(2) . . . . ?
B4 B3 B7 B12 -0.9(3) . . . . ?
C2 B3 B7 B8 -133.3(2) . . . . ?
C1 B3 B7 B8 -99.2(2) . . . . ?
B4 B3 B7 B8 -38.6(2) . . . . ?
C2 B3 B7 B11 -31.75(19) . . . . ?
C1 B3 B7 B11 2.3(3) . . . . ?
B8 B3 B7 B11 101.5(2) . . . . ?
B4 B3 B7 B11 62.9(3) . . . . ?
C2 B3 B8 B7 39.5(2) . . . . ?
C1 B3 B8 B7 97.5(2) . . . . ?
B4 B3 B8 B7 137.0(2) . . . . ?
C2 B3 B8 B4 -97.5(2) . . . . ?
C1 B3 B8 B4 -39.5(2) . . . . ?
B7 B3 B8 B4 -137.0(2) . . . . ?
C2 B3 B8 B9 -60.1(3) . . . . ?
C1 B3 B8 B9 -2.1(3) . . . . ?
B7 B3 B8 B9 -99.7(3) . . . . ?
B4 B3 B8 B9 37.4(2) . . . . ?
C2 B3 B8 B12 2.6(3) . . . . ?
C1 B3 B8 B12 60.7(3) . . . . ?
B7 B3 B8 B12 -36.9(2) . . . . ?
B4 B3 B8 B12 100.2(2) . . . . ?
C2 B7 B8 B3 -40.4(2) . . . . ?
B12 B7 B8 B3 -138.3(2) . . . . ?
B11 B7 B8 B3 -100.7(2) . . . . ?
C2 B7 B8 B4 -1.9(3) . . . . ?
B12 B7 B8 B4 -99.8(2) . . . . ?
B3 B7 B8 B4 38.5(2) . . . . ?
B11 B7 B8 B4 -62.2(3) . . . . ?
C2 B7 B8 B9 60.6(3) . . . . ?
B12 B7 B8 B9 -37.3(2) . . . . ?
B3 B7 B8 B9 101.0(3) . . . . ?
B11 B7 B8 B9 0.3(3) . . . . ?
C2 B7 B8 B12 97.9(2) . . . . ?
B3 B7 B8 B12 138.3(2) . . . . ?
B11 B7 B8 B12 37.6(2) . . . . ?
C1 B4 B8 B3 40.1(2) . . . . ?
B9 B4 B8 B3 137.8(2) . . . . ?
B5 B4 B8 B3 100.3(2) . . . . ?
C1 B4 B8 B7 1.7(3) . . . . ?
B9 B4 B8 B7 99.3(3) . . . . ?
B3 B4 B8 B7 -38.4(2) . . . . ?
B5 B4 B8 B7 61.8(3) . . . . ?
C1 B4 B8 B9 -97.6(2) . . . . ?
B3 B4 B8 B9 -137.8(2) . . . . ?
B5 B4 B8 B9 -37.5(2) . . . . ?
C1 B4 B8 B12 -60.7(3) . . . . ?
B9 B4 B8 B12 36.9(2) . . . . ?
B3 B4 B8 B12 -100.8(2) . . . . ?
B5 B4 B8 B12 -0.6(3) . . . . ?
C1 B4 B9 B5 -38.9(2) . . . . ?
B3 B4 B9 B5 -100.8(2) . . . . ?
B8 B4 B9 B5 -138.0(2) . . . . ?
C1 B4 B9 B12 61.5(3) . . . . ?
B3 B4 B9 B12 -0.4(3) . . . . ?
B8 B4 B9 B12 -37.6(2) . . . . ?
B5 B4 B9 B12 100.4(2) . . . . ?
C1 B4 B9 B10 -2.4(3) . . . . ?
B3 B4 B9 B10 -64.3(3) . . . . ?
B8 B4 B9 B10 -101.5(2) . . . . ?
B5 B4 B9 B10 36.5(2) . . . . ?
C1 B4 B9 B8 99.1(2) . . . . ?
B3 B4 B9 B8 37.2(2) . . . . ?
B5 B4 B9 B8 138.0(2) . . . . ?
C1 B5 B9 B4 39.8(2) . . . . ?
B10 B5 B9 B4 139.3(2) . . . . ?
B6 B5 B9 B4 104.7(2) . . . . ?
C1 B5 B9 B12 -61.8(3) . . . . ?
B10 B5 B9 B12 37.7(2) . . . . ?
B4 B5 B9 B12 -101.6(3) . . . . ?
B6 B5 B9 B12 3.1(3) . . . . ?
C1 B5 B9 B10 -99.5(2) . . . . ?
B4 B5 B9 B10 -139.3(2) . . . . ?
B6 B5 B9 B10 -34.6(2) . . . . ?
C1 B5 B9 B8 2.1(3) . . . . ?
B10 B5 B9 B8 101.6(3) . . . . ?
B4 B5 B9 B8 -37.7(2) . . . . ?
B6 B5 B9 B8 67.0(3) . . . . ?
B3 B8 B9 B4 -37.8(2) . . . . ?
B7 B8 B9 B4 -101.1(2) . . . . ?
B12 B8 B9 B4 -138.3(2) . . . . ?
B3 B8 B9 B5 0.1(3) . . . . ?
B7 B8 B9 B5 -63.3(3) . . . . ?
B4 B8 B9 B5 37.9(2) . . . . ?
B12 B8 B9 B5 -100.4(2) . . . . ?
B3 B8 B9 B12 100.5(3) . . . . ?
B7 B8 B9 B12 37.1(2) . . . . ?
B4 B8 B9 B12 138.3(2) . . . . ?
B3 B8 B9 B10 63.4(3) . . . . ?
B7 B8 B9 B10 0.1(3) . . . . ?
B4 B8 B9 B10 101.2(2) . . . . ?
B12 B8 B9 B10 -37.0(2) . . . . ?
C1 B5 B10 B11 -2.2(3) . . . . ?
B9 B5 B10 B11 -100.5(2) . . . . ?
B4 B5 B10 B11 -64.1(3) . . . . ?
B6 B5 B10 B11 41.39(19) . . . . ?
C1 B5 B10 B9 98.3(2) . . . . ?
B4 B5 B10 B9 36.4(2) . . . . ?
B6 B5 B10 B9 141.9(2) . . . . ?
C1 B5 B10 B12 60.8(3) . . . . ?
B9 B5 B10 B12 -37.4(2) . . . . ?
B4 B5 B10 B12 -1.0(3) . . . . ?
B6 B5 B10 B12 104.5(2) . . . . ?
C1 B5 B10 B6 -43.63(19) . . . . ?
B9 B5 B10 B6 -141.9(2) . . . . ?
B4 B5 B10 B6 -105.4(2) . . . . ?
B4 B9 B10 B5 -36.9(2) . . . . ?
B12 B9 B10 B5 -137.9(2) . . . . ?
B8 B9 B10 B5 -100.8(3) . . . . ?
B4 B9 B10 B11 63.4(3) . . . . ?
B5 B9 B10 B11 100.3(2) . . . . ?
B12 B9 B10 B11 -37.6(2) . . . . ?
B8 B9 B10 B11 -0.5(3) . . . . ?
B4 B9 B10 B12 101.0(3) . . . . ?
B5 B9 B10 B12 137.9(2) . . . . ?
B8 B9 B10 B12 37.1(2) . . . . ?
B4 B9 B10 B6 -1.4(3) . . . . ?
B5 B9 B10 B6 35.5(2) . . . . ?
B12 B9 B10 B6 -102.4(2) . . . . ?
B8 B9 B10 B6 -65.3(3) . . . . ?
C2 B6 B10 B5 93.70(19) . . . . ?
C1 B6 B10 B5 39.12(17) . . . . ?
B11 B6 B10 B5 133.8(2) . . . . ?
Ir1 B6 B10 B5 -107.3(3) . . . . ?
C2 B6 B10 B11 -40.07(17) . . . . ?
C1 B6 B10 B11 -94.6(2) . . . . ?
B5 B6 B10 B11 -133.8(2) . . . . ?
Ir1 B6 B10 B11 118.9(3) . . . . ?
C2 B6 B10 B9 58.9(2) . . . . ?
C1 B6 B10 B9 4.3(3) . . . . ?
B11 B6 B10 B9 98.9(2) . . . . ?
B5 B6 B10 B9 -34.9(2) . . . . ?
Ir1 B6 B10 B9 -142.2(2) . . . . ?
C2 B6 B10 B12 -5.5(3) . . . . ?
C1 B6 B10 B12 -60.1(3) . . . . ?
B11 B6 B10 B12 34.5(2) . . . . ?
B5 B6 B10 B12 -99.2(2) . . . . ?
Ir1 B6 B10 B12 153.4(2) . . . . ?
C1 C2 B11 B10 -2.3(3) . . . . ?
B7 C2 B11 B10 102.5(2) . . . . ?
B3 C2 B11 B10 66.8(3) . . . . ?
B6 C2 B11 B10 -43.39(18) . . . . ?
C1 C2 B11 B12 -64.7(3) . . . . ?
B7 C2 B11 B12 40.0(2) . . . . ?
B3 C2 B11 B12 4.3(3) . . . . ?
B6 C2 B11 B12 -105.8(2) . . . . ?
C1 C2 B11 B7 -104.8(2) . . . . ?
B3 C2 B11 B7 -35.7(2) . . . . ?
B6 C2 B11 B7 -145.9(2) . . . . ?
C1 C2 B11 B6 41.12(19) . . . . ?
B7 C2 B11 B6 145.9(2) . . . . ?
B3 C2 B11 B6 110.2(2) . . . . ?
B5 B10 B11 C2 2.7(3) . . . . ?
B9 B10 B11 C2 -60.3(3) . . . . ?
B12 B10 B11 C2 -97.8(2) . . . . ?
B6 B10 B11 C2 44.34(18) . . . . ?
B5 B10 B11 B12 100.6(2) . . . . ?
B9 B10 B11 B12 37.5(2) . . . . ?
B6 B10 B11 B12 142.2(2) . . . . ?
B5 B10 B11 B7 63.7(3) . . . . ?
B9 B10 B11 B7 0.7(3) . . . . ?
B12 B10 B11 B7 -36.9(2) . . . . ?
B6 B10 B11 B7 105.3(2) . . . . ?
B5 B10 B11 B6 -41.61(19) . . . . ?
B9 B10 B11 B6 -104.7(2) . . . . ?
B12 B10 B11 B6 -142.2(2) . . . . ?
B12 B7 B11 C2 133.4(2) . . . . ?
B3 B7 B11 C2 32.5(2) . . . . ?
B8 B7 B11 C2 95.5(2) . . . . ?
C2 B7 B11 B10 -96.1(2) . . . . ?
B12 B7 B11 B10 37.3(2) . . . . ?
B3 B7 B11 B10 -63.6(3) . . . . ?
B8 B7 B11 B10 -0.6(3) . . . . ?
C2 B7 B11 B12 -133.4(2) . . . . ?
B3 B7 B11 B12 -100.9(3) . . . . ?
B8 B7 B11 B12 -37.9(2) . . . . ?
C2 B7 B11 B6 -32.1(2) . . . . ?
B12 B7 B11 B6 101.3(2) . . . . ?
B3 B7 B11 B6 0.4(3) . . . . ?
B8 B7 B11 B6 63.4(3) . . . . ?
B10 B6 B11 C2 -129.7(2) . . . . ?
C1 B6 B11 C2 -33.66(16) . . . . ?
B5 B6 B11 C2 -90.13(19) . . . . ?
Ir1 B6 B11 C2 101.6(2) . . . . ?
C2 B6 B11 B10 129.7(2) . . . . ?
C1 B6 B11 B10 96.0(2) . . . . ?
B5 B6 B11 B10 39.56(18) . . . . ?
Ir1 B6 B11 B10 -128.7(2) . . . . ?
B10 B6 B11 B12 -34.6(2) . . . . ?
C2 B6 B11 B12 95.1(2) . . . . ?
C1 B6 B11 B12 61.4(2) . . . . ?
B5 B6 B11 B12 4.9(3) . . . . ?
Ir1 B6 B11 B12 -163.38(19) . . . . ?
B10 B6 B11 B7 -98.7(2) . . . . ?
C2 B6 B11 B7 31.0(2) . . . . ?
C1 B6 B11 B7 -2.7(3) . . . . ?
B5 B6 B11 B7 -59.1(2) . . . . ?
Ir1 B6 B11 B7 132.6(2) . . . . ?
C2 B7 B12 B11 39.2(2) . . . . ?
B3 B7 B12 B11 101.2(2) . . . . ?
B8 B7 B12 B11 138.3(2) . . . . ?
C2 B7 B12 B9 -61.4(3) . . . . ?
B3 B7 B12 B9 0.6(3) . . . . ?
B8 B7 B12 B9 37.7(2) . . . . ?
B11 B7 B12 B9 -100.6(2) . . . . ?
C2 B7 B12 B10 2.1(3) . . . . ?
B3 B7 B12 B10 64.1(3) . . . . ?
B8 B7 B12 B10 101.2(3) . . . . ?
B11 B7 B12 B10 -37.1(2) . . . . ?
C2 B7 B12 B8 -99.1(2) . . . . ?
B3 B7 B12 B8 -37.1(2) . . . . ?
B11 B7 B12 B8 -138.3(2) . . . . ?
C2 B11 B12 B7 -39.6(2) . . . . ?
B10 B11 B12 B7 -138.5(2) . . . . ?
B6 B11 B12 B7 -104.0(2) . . . . ?
C2 B11 B12 B9 61.2(3) . . . . ?
B10 B11 B12 B9 -37.7(2) . . . . ?
B7 B11 B12 B9 100.8(3) . . . . ?
B6 B11 B12 B9 -3.2(3) . . . . ?
C2 B11 B12 B10 98.9(2) . . . . ?
B7 B11 B12 B10 138.5(2) . . . . ?
B6 B11 B12 B10 34.4(2) . . . . ?
C2 B11 B12 B8 -2.3(3) . . . . ?
B10 B11 B12 B8 -101.2(3) . . . . ?
B7 B11 B12 B8 37.3(2) . . . . ?
B6 B11 B12 B8 -66.7(3) . . . . ?
B4 B9 B12 B7 -0.1(3) . . . . ?
B5 B9 B12 B7 63.9(3) . . . . ?
B10 B9 B12 B7 101.3(2) . . . . ?
B8 B9 B12 B7 -37.6(2) . . . . ?
B4 B9 B12 B11 -63.9(3) . . . . ?
B5 B9 B12 B11 0.1(3) . . . . ?
B10 B9 B12 B11 37.5(2) . . . . ?
B8 B9 B12 B11 -101.4(2) . . . . ?
B4 B9 B12 B10 -101.5(2) . . . . ?
B5 B9 B12 B10 -37.5(2) . . . . ?
B8 B9 B12 B10 -139.0(2) . . . . ?
B4 B9 B12 B8 37.5(2) . . . . ?
B5 B9 B12 B8 101.5(3) . . . . ?
B10 B9 B12 B8 139.0(2) . . . . ?
B5 B10 B12 B7 -62.8(3) . . . . ?
B11 B10 B12 B7 37.4(2) . . . . ?
B9 B10 B12 B7 -100.3(3) . . . . ?
B6 B10 B12 B7 2.5(3) . . . . ?
B5 B10 B12 B11 -100.3(2) . . . . ?
B9 B10 B12 B11 -137.8(2) . . . . ?
B6 B10 B12 B11 -34.9(2) . . . . ?
B5 B10 B12 B9 37.5(2) . . . . ?
B11 B10 B12 B9 137.8(2) . . . . ?
B6 B10 B12 B9 102.8(2) . . . . ?
B5 B10 B12 B8 0.6(3) . . . . ?
B11 B10 B12 B8 100.9(2) . . . . ?
B9 B10 B12 B8 -36.9(2) . . . . ?
B6 B10 B12 B8 65.9(3) . . . . ?
B3 B8 B12 B7 37.3(2) . . . . ?
B4 B8 B12 B7 100.9(2) . . . . ?
B9 B8 B12 B7 137.7(2) . . . . ?
B3 B8 B12 B11 -0.3(3) . . . . ?
B7 B8 B12 B11 -37.6(2) . . . . ?
B4 B8 B12 B11 63.3(3) . . . . ?
B9 B8 B12 B11 100.2(2) . . . . ?
B3 B8 B12 B9 -100.5(2) . . . . ?
B7 B8 B12 B9 -137.7(2) . . . . ?
B4 B8 B12 B9 -36.9(2) . . . . ?
B3 B8 B12 B10 -63.6(3) . . . . ?
B7 B8 B12 B10 -100.9(2) . . . . ?
B4 B8 B12 B10 0.0(3) . . . . ?
B9 B8 B12 B10 36.9(2) . . . . ?
C6 B13 B14 C5 -36.25(18) . . . . ?
B18 B13 B14 C5 -134.4(2) . . . . ?
B17 B13 B14 C5 -96.6(2) . . . . ?
C6 B13 B14 B15 -2.6(3) . . . . ?
C5 B13 B14 B15 33.65(19) . . . . ?
B18 B13 B14 B15 -100.7(2) . . . . ?
B17 B13 B14 B15 -62.9(3) . . . . ?
C6 B13 B14 B18 98.1(2) . . . . ?
C5 B13 B14 B18 134.4(2) . . . . ?
B17 B13 B14 B18 37.8(2) . . . . ?
C6 B13 B14 B19 61.0(3) . . . . ?
C5 B13 B14 B19 97.3(2) . . . . ?
B18 B13 B14 B19 -37.1(2) . . . . ?
B17 B13 B14 B19 0.7(3) . . . . ?
B18 B14 B15 C5 -97.2(2) . . . . ?
B13 B14 B15 C5 -33.90(19) . . . . ?
B19 B14 B15 C5 -134.5(2) . . . . ?
C5 B14 B15 B19 134.5(2) . . . . ?
B18 B14 B15 B19 37.3(2) . . . . ?
B13 B14 B15 B19 100.6(2) . . . . ?
C5 B14 B15 B20 96.9(2) . . . . ?
B18 B14 B15 B20 -0.3(3) . . . . ?
B13 B14 B15 B20 63.0(3) . . . . ?
B19 B14 B15 B20 -37.6(2) . . . . ?
C5 B14 B15 B16 33.62(19) . . . . ?
B18 B14 B15 B16 -63.6(3) . . . . ?
B13 B14 B15 B16 -0.3(3) . . . . ?
B19 B14 B15 B16 -100.9(2) . . . . ?
C5 B15 B16 C6 36.48(19) . . . . ?
B14 B15 B16 C6 3.0(3) . . . . ?
B19 B15 B16 C6 -60.7(3) . . . . ?
B20 B15 B16 C6 -97.8(2) . . . . ?
B14 B15 B16 C5 -33.47(19) . . . . ?
B19 B15 B16 C5 -97.2(2) . . . . ?
B20 B15 B16 C5 -134.3(2) . . . . ?
C5 B15 B16 B20 134.3(2) . . . . ?
B14 B15 B16 B20 100.8(2) . . . . ?
B19 B15 B16 B20 37.1(2) . . . . ?
C5 B15 B16 B21 96.6(2) . . . . ?
B14 B15 B16 B21 63.1(3) . . . . ?
B19 B15 B16 B21 -0.5(3) . . . . ?
B20 B15 B16 B21 -37.6(2) . . . . ?
C5 B13 B17 C6 34.4(2) . . . . ?
B18 B13 B17 C6 133.2(2) . . . . ?
B14 B13 B17 C6 95.3(2) . . . . ?
C6 B13 B17 B18 -133.2(2) . . . . ?
C5 B13 B17 B18 -98.8(2) . . . . ?
B14 B13 B17 B18 -37.9(2) . . . . ?
C6 B13 B17 B22 -95.4(3) . . . . ?
C5 B13 B17 B22 -61.1(3) . . . . ?
B18 B13 B17 B22 37.8(2) . . . . ?
B14 B13 B17 B22 -0.1(3) . . . . ?
C6 B13 B17 B21 -32.2(2) . . . . ?
C5 B13 B17 B21 2.2(3) . . . . ?
B18 B13 B17 B21 101.0(3) . . . . ?
B14 B13 B17 B21 63.1(3) . . . . ?
C6 B13 B18 B17 39.5(2) . . . . ?
C5 B13 B18 B17 98.5(2) . . . . ?
B14 B13 B18 B17 137.5(2) . . . . ?
C6 B13 B18 B14 -98.0(2) . . . . ?
C5 B13 B18 B14 -38.99(19) . . . . ?
B17 B13 B18 B14 -137.5(2) . . . . ?
C6 B13 B18 B19 -60.9(3) . . . . ?
C5 B13 B18 B19 -1.9(3) . . . . ?
B17 B13 B18 B19 -100.4(3) . . . . ?
B14 B13 B18 B19 37.1(2) . . . . ?
C6 B13 B18 B22 2.2(3) . . . . ?
C5 B13 B18 B22 61.2(3) . . . . ?
B17 B13 B18 B22 -37.3(2) . . . . ?
B14 B13 B18 B22 100.2(2) . . . . ?
C6 B17 B18 B13 -40.2(2) . . . . ?
B22 B17 B18 B13 -138.2(2) . . . . ?
B21 B17 B18 B13 -101.0(2) . . . . ?
C6 B17 B18 B14 -2.2(3) . . . . ?
B22 B17 B18 B14 -100.2(2) . . . . ?
B13 B17 B18 B14 38.0(2) . . . . ?
B21 B17 B18 B14 -63.0(3) . . . . ?
C6 B17 B18 B19 61.2(3) . . . . ?
B22 B17 B18 B19 -36.8(2) . . . . ?
B13 B17 B18 B19 101.3(2) . . . . ?
B21 B17 B18 B19 0.3(3) . . . . ?
C6 B17 B18 B22 98.0(2) . . . . ?
B13 B17 B18 B22 138.2(2) . . . . ?
B21 B17 B18 B22 37.1(2) . . . . ?
C5 B14 B18 B13 39.6(2) . . . . ?
B15 B14 B18 B13 101.3(2) . . . . ?
B19 B14 B18 B13 138.6(2) . . . . ?
C5 B14 B18 B17 1.6(3) . . . . ?
B15 B14 B18 B17 63.3(3) . . . . ?
B13 B14 B18 B17 -38.0(2) . . . . ?
B19 B14 B18 B17 100.5(3) . . . . ?
C5 B14 B18 B19 -98.9(2) . . . . ?
B15 B14 B18 B19 -37.3(2) . . . . ?
B13 B14 B18 B19 -138.6(2) . . . . ?
C5 B14 B18 B22 -61.5(3) . . . . ?
B15 B14 B18 B22 0.2(3) . . . . ?
B13 B14 B18 B22 -101.1(3) . . . . ?
B19 B14 B18 B22 37.4(2) . . . . ?
C5 B15 B19 B22 -61.8(3) . . . . ?
B14 B15 B19 B22 -101.0(2) . . . . ?
B20 B15 B19 B22 37.1(2) . . . . ?
B16 B15 B19 B22 0.2(3) . . . . ?
C5 B15 B19 B14 39.20(19) . . . . ?
B20 B15 B19 B14 138.1(2) . . . . ?
B16 B15 B19 B14 101.2(2) . . . . ?
C5 B15 B19 B18 2.1(3) . . . . ?
B14 B15 B19 B18 -37.1(2) . . . . ?
B20 B15 B19 B18 100.9(2) . . . . ?
B16 B15 B19 B18 64.0(3) . . . . ?
C5 B15 B19 B20 -98.9(2) . . . . ?
B14 B15 B19 B20 -138.1(2) . . . . ?
B16 B15 B19 B20 -36.9(2) . . . . ?
C5 B14 B19 B22 61.2(3) . . . . ?
B15 B14 B19 B22 100.4(3) . . . . ?
B18 B14 B19 B22 -38.0(2) . . . . ?
B13 B14 B19 B22 -1.0(3) . . . . ?
C5 B14 B19 B15 -39.21(19) . . . . ?
B18 B14 B19 B15 -138.4(2) . . . . ?
B13 B14 B19 B15 -101.4(2) . . . . ?
C5 B14 B19 B18 99.2(2) . . . . ?
B15 B14 B19 B18 138.4(2) . . . . ?
B13 B14 B19 B18 37.0(2) . . . . ?
C5 B14 B19 B20 -1.7(3) . . . . ?
B15 B14 B19 B20 37.5(2) . . . . ?
B18 B14 B19 B20 -101.0(3) . . . . ?
B13 B14 B19 B20 -64.0(3) . . . . ?
B13 B18 B19 B22 100.6(3) . . . . ?
B17 B18 B19 B22 36.9(2) . . . . ?
B14 B18 B19 B22 137.8(2) . . . . ?
B13 B18 B19 B15 -0.1(3) . . . . ?
B17 B18 B19 B15 -63.8(3) . . . . ?
B14 B18 B19 B15 37.1(2) . . . . ?
B22 B18 B19 B15 -100.7(3) . . . . ?
B13 B18 B19 B14 -37.2(2) . . . . ?
B17 B18 B19 B14 -100.8(2) . . . . ?
B22 B18 B19 B14 -137.8(2) . . . . ?
B13 B18 B19 B20 63.4(3) . . . . ?
B17 B18 B19 B20 -0.3(3) . . . . ?
B14 B18 B19 B20 100.6(2) . . . . ?
B22 B18 B19 B20 -37.2(2) . . . . ?
C6 B16 B20 B22 -2.4(3) . . . . ?
C5 B16 B20 B22 -61.3(3) . . . . ?
B21 B16 B20 B22 37.2(2) . . . . ?
B15 B16 B20 B22 -100.3(3) . . . . ?
C6 B16 B20 B21 -39.6(2) . . . . ?
C5 B16 B20 B21 -98.5(2) . . . . ?
B15 B16 B20 B21 -137.5(2) . . . . ?
C6 B16 B20 B15 97.9(2) . . . . ?
C5 B16 B20 B15 39.0(2) . . . . ?
B21 B16 B20 B15 137.5(2) . . . . ?
C6 B16 B20 B19 61.0(3) . . . . ?
C5 B16 B20 B19 2.2(3) . . . . ?
B21 B16 B20 B19 100.7(3) . . . . ?
B15 B16 B20 B19 -36.9(2) . . . . ?
C5 B15 B20 B22 61.9(3) . . . . ?
B14 B15 B20 B22 0.4(3) . . . . ?
B19 B15 B20 B22 -37.2(2) . . . . ?
B16 B15 B20 B22 101.5(3) . . . . ?
C5 B15 B20 B21 -1.5(3) . . . . ?
B14 B15 B20 B21 -63.1(3) . . . . ?
B19 B15 B20 B21 -100.6(3) . . . . ?
B16 B15 B20 B21 38.0(2) . . . . ?
C5 B15 B20 B16 -39.6(2) . . . . ?
B14 B15 B20 B16 -101.1(2) . . . . ?
B19 B15 B20 B16 -138.7(2) . . . . ?
C5 B15 B20 B19 99.1(2) . . . . ?
B14 B15 B20 B19 37.6(2) . . . . ?
B16 B15 B20 B19 138.7(2) . . . . ?
B15 B19 B20 B22 138.3(2) . . . . ?
B14 B19 B20 B22 100.9(2) . . . . ?
B18 B19 B20 B22 37.6(2) . . . . ?
B22 B19 B20 B21 -37.5(2) . . . . ?
B15 B19 B20 B21 100.8(2) . . . . ?
B14 B19 B20 B21 63.5(3) . . . . ?
B18 B19 B20 B21 0.1(3) . . . . ?
B22 B19 B20 B16 -101.2(3) . . . . ?
B15 B19 B20 B16 37.1(2) . . . . ?
B14 B19 B20 B16 -0.3(3) . . . . ?
B18 B19 B20 B16 -63.6(3) . . . . ?
B22 B19 B20 B15 -138.3(2) . . . . ?
B14 B19 B20 B15 -37.4(2) . . . . ?
B18 B19 B20 B15 -100.7(2) . . . . ?
B22 B20 B21 C6 -98.0(3) . . . . ?
B16 B20 B21 C6 40.5(2) . . . . ?
B15 B20 B21 C6 2.5(3) . . . . ?
B19 B20 B21 C6 -60.6(3) . . . . ?
B16 B20 B21 B22 138.5(2) . . . . ?
B15 B20 B21 B22 100.5(3) . . . . ?
B19 B20 B21 B22 37.4(2) . . . . ?
B22 B20 B21 B16 -138.5(2) . . . . ?
B15 B20 B21 B16 -38.0(2) . . . . ?
B19 B20 B21 B16 -101.1(2) . . . . ?
B22 B20 B21 B17 -37.3(2) . . . . ?
B16 B20 B21 B17 101.2(2) . . . . ?
B15 B20 B21 B17 63.2(3) . . . . ?
B19 B20 B21 B17 0.1(3) . . . . ?
C5 B16 B21 C6 -34.2(2) . . . . ?
B20 B16 B21 C6 -132.9(2) . . . . ?
B15 B16 B21 C6 -95.0(2) . . . . ?
C6 B16 B21 B20 132.9(2) . . . . ?
C5 B16 B21 B20 98.7(2) . . . . ?
B15 B16 B21 B20 37.8(2) . . . . ?
C6 B16 B21 B22 95.8(3) . . . . ?
C5 B16 B21 B22 61.6(3) . . . . ?
B20 B16 B21 B22 -37.1(2) . . . . ?
B15 B16 B21 B22 0.7(3) . . . . ?
C6 B16 B21 B17 32.2(2) . . . . ?
C5 B16 B21 B17 -2.0(3) . . . . ?
B20 B16 B21 B17 -100.6(3) . . . . ?
B15 B16 B21 B17 -62.8(3) . . . . ?
B18 B17 B21 C6 96.0(2) . . . . ?
B22 B17 B21 C6 133.5(2) . . . . ?
B13 B17 B21 C6 32.5(2) . . . . ?
C6 B17 B21 B20 -96.2(2) . . . . ?
B18 B17 B21 B20 -0.2(3) . . . . ?
B22 B17 B21 B20 37.3(2) . . . . ?
B13 B17 B21 B20 -63.7(3) . . . . ?
C6 B17 B21 B22 -133.5(2) . . . . ?
B18 B17 B21 B22 -37.6(2) . . . . ?
B13 B17 B21 B22 -101.0(3) . . . . ?
C6 B17 B21 B16 -32.6(2) . . . . ?
B18 B17 B21 B16 63.3(3) . . . . ?
B22 B17 B21 B16 100.9(3) . . . . ?
B13 B17 B21 B16 -0.1(3) . . . . ?
B16 B20 B22 B21 -37.3(2) . . . . ?
B15 B20 B22 B21 -101.0(3) . . . . ?
B19 B20 B22 B21 -138.1(2) . . . . ?
B21 B20 B22 B19 138.1(2) . . . . ?
B16 B20 B22 B19 100.8(2) . . . . ?
B15 B20 B22 B19 37.1(2) . . . . ?
B21 B20 B22 B17 37.6(2) . . . . ?
B16 B20 B22 B17 0.3(3) . . . . ?
B15 B20 B22 B17 -63.4(3) . . . . ?
B19 B20 B22 B17 -100.5(3) . . . . ?
B21 B20 B22 B18 100.7(3) . . . . ?
B16 B20 B22 B18 63.4(3) . . . . ?
B15 B20 B22 B18 -0.3(3) . . . . ?
B19 B20 B22 B18 -37.4(2) . . . . ?
C6 B21 B22 B20 98.8(2) . . . . ?
B16 B21 B22 B20 37.2(2) . . . . ?
B17 B21 B22 B20 138.2(2) . . . . ?
C6 B21 B22 B19 61.1(3) . . . . ?
B20 B21 B22 B19 -37.8(2) . . . . ?
B16 B21 B22 B19 -0.6(3) . . . . ?
B17 B21 B22 B19 100.5(3) . . . . ?
C6 B21 B22 B17 -39.4(2) . . . . ?
B20 B21 B22 B17 -138.2(2) . . . . ?
B16 B21 B22 B17 -101.1(3) . . . . ?
C6 B21 B22 B18 -2.4(3) . . . . ?
B20 B21 B22 B18 -101.2(2) . . . . ?
B16 B21 B22 B18 -64.0(3) . . . . ?
B17 B21 B22 B18 37.0(2) . . . . ?
B15 B19 B22 B20 -37.3(2) . . . . ?
B14 B19 B22 B20 -100.5(2) . . . . ?
B18 B19 B22 B20 -138.2(2) . . . . ?
B15 B19 B22 B21 0.3(3) . . . . ?
B14 B19 B22 B21 -62.9(3) . . . . ?
B18 B19 B22 B21 -100.7(3) . . . . ?
B20 B19 B22 B21 37.5(2) . . . . ?
B15 B19 B22 B17 64.1(3) . . . . ?
B14 B19 B22 B17 0.9(3) . . . . ?
B18 B19 B22 B17 -36.8(2) . . . . ?
B20 B19 B22 B17 101.4(3) . . . . ?
B15 B19 B22 B18 101.0(2) . . . . ?
B14 B19 B22 B18 37.7(2) . . . . ?
B20 B19 B22 B18 138.2(2) . . . . ?
C6 B17 B22 B20 2.0(3) . . . . ?
B18 B17 B22 B20 101.0(3) . . . . ?
B13 B17 B22 B20 63.5(3) . . . . ?
B21 B17 B22 B20 -37.4(2) . . . . ?
C6 B17 B22 B21 39.4(2) . . . . ?
B18 B17 B22 B21 138.4(2) . . . . ?
B13 B17 B22 B21 100.9(3) . . . . ?
C6 B17 B22 B19 -62.0(3) . . . . ?
B18 B17 B22 B19 37.0(2) . . . . ?
B13 B17 B22 B19 -0.5(3) . . . . ?
B21 B17 B22 B19 -101.4(3) . . . . ?
C6 B17 B22 B18 -99.0(2) . . . . ?
B13 B17 B22 B18 -37.4(2) . . . . ?
B21 B17 B22 B18 -138.4(2) . . . . ?
B13 B18 B22 B20 -63.4(3) . . . . ?
B17 B18 B22 B20 -100.9(3) . . . . ?
B14 B18 B22 B20 0.1(3) . . . . ?
B19 B18 B22 B20 37.7(2) . . . . ?
B13 B18 B22 B21 0.1(3) . . . . ?
B17 B18 B22 B21 -37.4(2) . . . . ?
B14 B18 B22 B21 63.6(3) . . . . ?
B19 B18 B22 B21 101.2(2) . . . . ?
B13 B18 B22 B19 -101.1(2) . . . . ?
B17 B18 B22 B19 -138.6(2) . . . . ?
B14 B18 B22 B19 -37.6(2) . . . . ?
B13 B18 B22 B17 37.5(2) . . . . ?
B14 B18 B22 B17 101.0(3) . . . . ?
B19 B18 B22 B17 138.6(2) . . . . ?
C2 C1 C3 S1 67.8(3) . . . . ?
B5 C1 C3 S1 -70.0(3) . . . . ?
B4 C1 C3 S1 -145.6(2) . . . . ?
B3 C1 C3 S1 139.4(2) . . . . ?
B6 C1 C3 S1 -1.0(3) . . . . ?
C2 C1 C3 S2 -112.9(2) . . . . ?
B5 C1 C3 S2 109.4(2) . . . . ?
B4 C1 C3 S2 33.8(3) . . . . ?
B3 C1 C3 S2 -41.2(3) . . . . ?
B6 C1 C3 S2 178.34(17) . . . . ?
Ir1 S1 C3 C1 -0.4(2) . . . . ?
Ir1 S1 C3 S2 -179.73(14) . . . . ?
C4 S2 C3 C1 -175.7(2) . . . . ?
C4 S2 C3 S1 3.6(3) . . . . ?
B15 B14 C5 C7 114.0(3) . . . . ?
B18 B14 C5 C7 -143.7(2) . . . . ?
B13 B14 C5 C7 -103.9(3) . . . . ?
B19 B14 C5 C7 153.8(2) . . . . ?
B15 B14 C5 C6 -102.7(2) . . . . ?
B18 B14 C5 C6 -0.4(3) . . . . ?
B13 B14 C5 C6 39.4(2) . . . . ?
B19 B14 C5 C6 -62.9(3) . . . . ?
B18 B14 C5 B15 102.3(2) . . . . ?
B13 B14 C5 B15 142.1(2) . . . . ?
B19 B14 C5 B15 39.8(2) . . . . ?
B15 B14 C5 B16 -36.5(2) . . . . ?
B18 B14 C5 B16 65.8(3) . . . . ?
B13 B14 C5 B16 105.6(2) . . . . ?
B19 B14 C5 B16 3.3(3) . . . . ?
B15 B14 C5 B13 -142.1(2) . . . . ?
B18 B14 C5 B13 -39.8(2) . . . . ?
B19 B14 C5 B13 -102.3(2) . . . . ?
B14 B15 C5 C7 -112.6(3) . . . . ?
B19 B15 C5 C7 -152.4(2) . . . . ?
B20 B15 C5 C7 145.0(2) . . . . ?
B16 B15 C5 C7 105.2(3) . . . . ?
B14 B15 C5 C6 102.3(2) . . . . ?
B19 B15 C5 C6 62.5(3) . . . . ?
B20 B15 C5 C6 -0.1(3) . . . . ?
B16 B15 C5 C6 -40.0(2) . . . . ?
B19 B15 C5 B14 -39.85(19) . . . . ?
B20 B15 C5 B14 -102.4(2) . . . . ?
B16 B15 C5 B14 -142.3(2) . . . . ?
B14 B15 C5 B16 142.3(2) . . . . ?
B19 B15 C5 B16 102.4(2) . . . . ?
B20 B15 C5 B16 39.8(2) . . . . ?
B14 B15 C5 B13 36.4(2) . . . . ?
B19 B15 C5 B13 -3.5(3) . . . . ?
B20 B15 C5 B13 -66.1(3) . . . . ?
B16 B15 C5 B13 -105.9(2) . . . . ?
C6 B16 C5 C7 107.7(2) . . . . ?
B20 B16 C5 C7 -155.8(2) . . . . ?
B21 B16 C5 C7 142.3(2) . . . . ?
B15 B16 C5 C7 -115.9(2) . . . . ?
B20 B16 C5 C6 96.5(2) . . . . ?
B21 B16 C5 C6 34.6(2) . . . . ?
B15 B16 C5 C6 136.4(2) . . . . ?
C6 B16 C5 B14 -100.0(2) . . . . ?
B20 B16 C5 B14 -3.5(3) . . . . ?
B21 B16 C5 B14 -65.4(3) . . . . ?
B15 B16 C5 B14 36.4(2) . . . . ?
C6 B16 C5 B15 -136.4(2) . . . . ?
B20 B16 C5 B15 -39.9(2) . . . . ?
B21 B16 C5 B15 -101.8(2) . . . . ?
C6 B16 C5 B13 -31.0(2) . . . . ?
B20 B16 C5 B13 65.4(3) . . . . ?
B21 B16 C5 B13 3.5(3) . . . . ?
B15 B16 C5 B13 105.3(2) . . . . ?
C6 B13 C5 C7 -108.1(2) . . . . ?
B18 B13 C5 C7 155.0(2) . . . . ?
B17 B13 C5 C7 -142.9(2) . . . . ?
B14 B13 C5 C7 115.1(2) . . . . ?
B18 B13 C5 C6 -96.9(2) . . . . ?
B17 B13 C5 C6 -34.8(2) . . . . ?
B14 B13 C5 C6 -136.8(2) . . . . ?
C6 B13 C5 B14 136.8(2) . . . . ?
B18 B13 C5 B14 39.8(2) . . . . ?
B17 B13 C5 B14 102.0(2) . . . . ?
C6 B13 C5 B15 100.3(2) . . . . ?
B18 B13 C5 B15 3.4(3) . . . . ?
B17 B13 C5 B15 65.5(3) . . . . ?
B14 B13 C5 B15 -36.5(2) . . . . ?
C6 B13 C5 B16 31.2(2) . . . . ?
B18 B13 C5 B16 -65.8(3) . . . . ?
B17 B13 C5 B16 -3.6(3) . . . . ?
B14 B13 C5 B16 -105.6(2) . . . . ?
C7 C5 C6 B17 144.5(2) . . . . ?
B14 C5 C6 B17 -1.0(3) . . . . ?
B15 C5 C6 B17 -67.8(3) . . . . ?
B16 C5 C6 B17 -108.4(3) . . . . ?
B13 C5 C6 B17 39.0(2) . . . . ?
C7 C5 C6 B21 -145.8(2) . . . . ?
B14 C5 C6 B21 68.6(3) . . . . ?
B15 C5 C6 B21 1.9(3) . . . . ?
B16 C5 C6 B21 -38.7(2) . . . . ?
B13 C5 C6 B21 108.6(3) . . . . ?
C7 C5 C6 B13 105.6(3) . . . . ?
B14 C5 C6 B13 -40.0(2) . . . . ?
B15 C5 C6 B13 -106.8(2) . . . . ?
B16 C5 C6 B13 -147.4(2) . . . . ?
C7 C5 C6 B16 -107.1(3) . . . . ?
B14 C5 C6 B16 107.3(2) . . . . ?
B15 C5 C6 B16 40.6(2) . . . . ?
B13 C5 C6 B16 147.4(2) . . . . ?
B18 B17 C6 C5 2.0(3) . . . . ?
B22 B17 C6 C5 64.7(3) . . . . ?
B13 B17 C6 C5 -38.6(2) . . . . ?
B21 B17 C6 C5 104.9(3) . . . . ?
B18 B17 C6 B21 -102.9(3) . . . . ?
B22 B17 C6 B21 -40.1(2) . . . . ?
B13 B17 C6 B21 -143.5(2) . . . . ?
B18 B17 C6 B13 40.6(2) . . . . ?
B22 B17 C6 B13 103.3(3) . . . . ?
B21 B17 C6 B13 143.5(2) . . . . ?
B18 B17 C6 B16 -66.6(3) . . . . ?
B22 B17 C6 B16 -3.9(3) . . . . ?
B13 B17 C6 B16 -107.2(3) . . . . ?
B21 B17 C6 B16 36.2(2) . . . . ?
B20 B21 C6 C5 -2.7(3) . . . . ?
B22 B21 C6 C5 -64.8(3) . . . . ?
B16 B21 C6 C5 38.3(2) . . . . ?
B17 B21 C6 C5 -105.1(3) . . . . ?
B20 B21 C6 B17 102.4(3) . . . . ?
B22 B21 C6 B17 40.3(2) . . . . ?
B16 B21 C6 B17 143.4(2) . . . . ?
B20 B21 C6 B13 66.2(3) . . . . ?
B22 B21 C6 B13 4.1(3) . . . . ?
B16 B21 C6 B13 107.2(3) . . . . ?
B17 B21 C6 B13 -36.2(2) . . . . ?
B20 B21 C6 B16 -41.0(2) . . . . ?
B22 B21 C6 B16 -103.1(2) . . . . ?
B17 B21 C6 B16 -143.4(2) . . . . ?
B18 B13 C6 C5 98.9(2) . . . . ?
B17 B13 C6 C5 139.4(2) . . . . ?
B14 B13 C6 C5 36.86(18) . . . . ?
C5 B13 C6 B17 -139.4(2) . . . . ?
B18 B13 C6 B17 -40.5(2) . . . . ?
B14 B13 C6 B17 -102.5(2) . . . . ?
C5 B13 C6 B21 -103.0(3) . . . . ?
B18 B13 C6 B21 -4.1(3) . . . . ?
B17 B13 C6 B21 36.4(2) . . . . ?
B14 B13 C6 B21 -66.1(3) . . . . ?
C5 B13 C6 B16 -31.9(2) . . . . ?
B18 B13 C6 B16 67.0(3) . . . . ?
B17 B13 C6 B16 107.4(3) . . . . ?
B14 B13 C6 B16 4.9(3) . . . . ?
B20 B16 C6 C5 -99.0(2) . . . . ?
B21 B16 C6 C5 -139.5(2) . . . . ?
B15 B16 C6 C5 -37.11(19) . . . . ?
C5 B16 C6 B17 103.1(3) . . . . ?
B20 B16 C6 B17 4.1(3) . . . . ?
B21 B16 C6 B17 -36.5(2) . . . . ?
B15 B16 C6 B17 66.0(3) . . . . ?
C5 B16 C6 B21 139.5(2) . . . . ?
B20 B16 C6 B21 40.5(2) . . . . ?
B15 B16 C6 B21 102.4(2) . . . . ?
C5 B16 C6 B13 32.0(2) . . . . ?
B20 B16 C6 B13 -67.0(3) . . . . ?
B21 B16 C6 B13 -107.5(3) . . . . ?
B15 B16 C6 B13 -5.1(3) . . . . ?
C6 C5 C7 S4 -3.9(3) . . . . ?
B14 C5 C7 S4 136.8(2) . . . . ?
B15 C5 C7 S4 -146.8(2) . . . . ?
B16 C5 C7 S4 -73.4(3) . . . . ?
B13 C5 C7 S4 64.8(3) . . . . ?
C6 C5 C7 S3 177.01(19) . . . . ?
B14 C5 C7 S3 -42.2(3) . . . . ?
B15 C5 C7 S3 34.2(3) . . . . ?
B16 C5 C7 S3 107.5(2) . . . . ?
B13 C5 C7 S3 -114.3(2) . . . . ?
Ir1 S3 C7 C5 171.36(15) . . . . ?
Ir1 S3 C7 S4 -7.6(2) . . . . ?
C12 C8 C9 C10 -3.3(3) . . . . ?
C13 C8 C9 C10 -178.3(2) . . . . ?
Ir1 C8 C9 C10 60.53(17) . . . . ?
C12 C8 C9 C14 172.2(2) . . . . ?
C13 C8 C9 C14 -2.9(4) . . . . ?
Ir1 C8 C9 C14 -124.0(3) . . . . ?
C12 C8 C9 Ir1 -63.79(16) . . . . ?
C13 C8 C9 Ir1 121.1(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C14 C9 C10 C11 -175.0(2) . . . . ?
Ir1 C9 C10 C11 59.32(16) . . . . ?
C8 C9 C10 C15 178.6(2) . . . . ?
C14 C9 C10 C15 3.2(4) . . . . ?
Ir1 C9 C10 C15 -122.5(3) . . . . ?
C8 C9 C10 Ir1 -58.91(17) . . . . ?
C14 C9 C10 Ir1 125.7(3) . . . . ?
C9 C10 C11 C12 2.6(3) . . . . ?
C15 C10 C11 C12 -175.7(2) . . . . ?
Ir1 C10 C11 C12 64.54(16) . . . . ?
C9 C10 C11 C16 174.3(2) . . . . ?
C15 C10 C11 C16 -3.9(4) . . . . ?
Ir1 C10 C11 C16 -123.7(3) . . . . ?
C9 C10 C11 Ir1 -61.97(17) . . . . ?
C15 C10 C11 Ir1 119.8(2) . . . . ?
C9 C8 C12 C11 4.9(3) . . . . ?
C13 C8 C12 C11 -180.0(2) . . . . ?
Ir1 C8 C12 C11 -60.93(16) . . . . ?
C9 C8 C12 C17 -166.3(2) . . . . ?
C13 C8 C12 C17 8.9(4) . . . . ?
Ir1 C8 C12 C17 127.9(2) . . . . ?
C9 C8 C12 Ir1 65.82(17) . . . . ?
C13 C8 C12 Ir1 -119.1(3) . . . . ?
C10 C11 C12 C8 -4.6(3) . . . . ?
C16 C11 C12 C8 -176.4(2) . . . . ?
Ir1 C11 C12 C8 61.34(17) . . . . ?
C10 C11 C12 C17 166.3(2) . . . . ?
C16 C11 C12 C17 -5.5(4) . . . . ?
Ir1 C11 C12 C17 -127.8(3) . . . . ?
C10 C11 C12 Ir1 -65.90(16) . . . . ?
C16 C11 C12 Ir1 122.3(3) . . . . ?

_refine_diff_density_max         0.898
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_cu_200821d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2042342'
loop_
_audit_author_name
_audit_author_address
'Run-Ze Yuan'
;Fudan University
China
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H44 B20 Ir N S3'
_chemical_formula_weight         839.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   9.176(2)
_cell_length_b                   22.801(5)
_cell_length_c                   34.588(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7237(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9060
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      74.44

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    8.889
_shelx_estimated_absorpt_T_min   0.215
_shelx_estimated_absorpt_T_max   0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138695
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         72.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7248
_reflns_number_gt                6012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 In asymmetric unit of this data, the methylthio group of 
 ligand was disordered and it was divided into two parts 
 (51:49). 4 ISOR, 1 SIMU and 2 DFIX instructions were used 
 to restrain disordered ligand so that there were 56 
 restraints in the data. H2 and H6 were found in difference 
 fourier map and others were put in calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+15.7236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7248
_refine_ls_number_parameters     467
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.83588(2) 0.38929(2) 0.60810(2) 0.01761(5) Uani 1 1 d . . . . .
N1 N 0.5466(4) 0.42689(13) 0.69325(9) 0.0324(7) Uani 1 1 d . . . . .
S1 S 0.73243(9) 0.29968(3) 0.61215(3) 0.02630(17) Uani 1 1 d . . . . .
S3 S 0.63528(9) 0.45311(3) 0.61839(2) 0.02542(17) Uani 1 1 d . . . . .
C1 C 0.6705(4) 0.32177(14) 0.53704(10) 0.0265(7) Uani 1 1 d . . . . .
C2 C 0.5697(4) 0.37929(14) 0.54259(10) 0.0227(7) Uani 1 1 d D . . . .
H2 H 0.516(4) 0.3803(15) 0.5660(9) 0.022(9) Uiso 1 1 d D . . . .
B3 B 0.7588(4) 0.38865(16) 0.55118(10) 0.0197(7) Uani 1 1 d . . . . .
B4 B 0.8271(5) 0.33918(18) 0.51421(11) 0.0287(8) Uani 1 1 d . . . . .
H4 H 0.934055 0.316713 0.519110 0.034 Uiso 1 1 calc R U . . .
B5 B 0.6815(5) 0.30267(19) 0.48956(13) 0.0381(11) Uani 1 1 d . . . . .
H5 H 0.693981 0.256744 0.478552 0.046 Uiso 1 1 calc R U . . .
B6 B 0.5136(5) 0.32776(18) 0.50911(12) 0.0316(9) Uani 1 1 d . . . . .
H6A H 0.414842 0.299123 0.511495 0.038 Uiso 1 1 calc R U . . .
B7 B 0.6473(5) 0.44011(17) 0.52432(11) 0.0273(8) Uani 1 1 d . . . . .
H7 H 0.632962 0.485541 0.536039 0.033 Uiso 1 1 calc R U . . .
B8 B 0.8132(5) 0.41533(19) 0.50435(11) 0.0300(9) Uani 1 1 d . . . . .
H8 H 0.911476 0.444233 0.502059 0.036 Uiso 1 1 calc R U . . .
B9 B 0.7688(5) 0.3633(2) 0.46766(12) 0.0354(10) Uani 1 1 d . . . . .
H9 H 0.838948 0.357935 0.441397 0.042 Uiso 1 1 calc R U . . .
B10 B 0.5760(5) 0.35584(19) 0.46499(12) 0.0341(10) Uani 1 1 d . . . . .
H10 H 0.518438 0.345555 0.437257 0.041 Uiso 1 1 calc R U . . .
B11 B 0.5016(5) 0.40378(17) 0.49998(11) 0.0276(8) Uani 1 1 d . . . . .
H11 H 0.393120 0.425478 0.496028 0.033 Uiso 1 1 calc R U . . .
B12 B 0.6578(5) 0.42560(19) 0.47402(12) 0.0308(9) Uani 1 1 d . . . . .
H12 H 0.653590 0.461647 0.452056 0.037 Uiso 1 1 calc R U . . .
B13 B 0.5553(4) 0.55457(17) 0.71640(11) 0.0250(8) Uani 1 1 d . . . . .
H13 H 0.627888 0.533347 0.738364 0.030 Uiso 1 1 calc R U . . .
B14 B 0.6251(5) 0.58417(19) 0.67280(12) 0.0305(9) Uani 1 1 d . . . . .
H14 H 0.744261 0.583078 0.665785 0.037 Uiso 1 1 calc R U . . .
B15 B 0.4894(5) 0.57444(17) 0.63779(11) 0.0275(8) Uani 1 1 d . . . . .
H15 H 0.520496 0.566780 0.606885 0.033 Uiso 1 1 calc R U . . .
B16 B 0.3380(5) 0.53835(18) 0.65736(11) 0.0273(8) Uani 1 1 d . . . . .
H16 H 0.268986 0.506764 0.640631 0.033 Uiso 1 1 calc R U . . .
B17 B 0.3990(5) 0.59591(16) 0.72969(11) 0.0249(8) Uani 1 1 d . . . . .
H17 H 0.368496 0.602639 0.760720 0.030 Uiso 1 1 calc R U . . .
B18 B 0.5515(5) 0.63122(18) 0.70873(12) 0.0278(8) Uani 1 1 d . . . . .
H18 H 0.621940 0.661856 0.725789 0.033 Uiso 1 1 calc R U . . .
B19 B 0.5118(5) 0.64329(18) 0.65912(12) 0.0310(9) Uani 1 1 d . . . . .
H19 H 0.556216 0.682059 0.643104 0.037 Uiso 1 1 calc R U . . .
B20 B 0.3339(5) 0.61490(18) 0.64928(11) 0.0297(8) Uani 1 1 d . . . . .
H20 H 0.261028 0.634620 0.626789 0.036 Uiso 1 1 calc R U . . .
B21 B 0.2644(5) 0.58610(18) 0.69328(12) 0.0282(8) Uani 1 1 d . . . . .
H21 H 0.145251 0.586526 0.700270 0.034 Uiso 1 1 calc R U . . .
B22 B 0.3716(5) 0.65075(18) 0.69422(12) 0.0290(9) Uani 1 1 d . . . . .
H22 H 0.323188 0.694449 0.701543 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6715(4) 0.27889(14) 0.56952(11) 0.0314(8) Uani 1 1 d . . . . .
S2 S 0.586(2) 0.2129(5) 0.5628(6) 0.051(3) Uani 0.51(5) 1 d . U P A 1
C4 C 0.613(3) 0.1729(12) 0.6077(9) 0.054(5) Uani 0.51(5) 1 d . U P A 1
H4A H 0.716605 0.163978 0.610819 0.080 Uiso 0.51(5) 1 calc R U P A 1
H4B H 0.557002 0.136312 0.606924 0.080 Uiso 0.51(5) 1 calc R U P A 1
H4C H 0.579579 0.196952 0.629438 0.080 Uiso 0.51(5) 1 calc R U P A 1
S2' S 0.6273(19) 0.2092(4) 0.5536(4) 0.0397(18) Uani 0.49(5) 1 d . U P A 2
C4' C 0.655(3) 0.1683(12) 0.5966(7) 0.046(5) Uani 0.49(5) 1 d . U P A 2
H4'1 H 0.757442 0.170682 0.604237 0.070 Uiso 0.49(5) 1 calc R U P A 2
H4'2 H 0.628514 0.127197 0.592030 0.070 Uiso 0.49(5) 1 calc R U P A 2
H4'3 H 0.593565 0.184326 0.617258 0.070 Uiso 0.49(5) 1 calc R U P A 2
C5 C 0.5131(4) 0.52413(14) 0.67258(9) 0.0227(7) Uani 1 1 d . . . . .
C6 C 0.3814(4) 0.53025(17) 0.70568(11) 0.0331(8) Uani 1 1 d D . . . .
H6 H 0.348(5) 0.4893(16) 0.7202(11) 0.042(12) Uiso 1 1 d D . . . .
C7 C 0.5667(4) 0.46140(14) 0.66499(9) 0.0232(7) Uani 1 1 d . . . . .
C8 C 0.5544(4) 0.36506(16) 0.69180(11) 0.0336(9) Uani 1 1 d . . . . .
C9 C 0.6499(5) 0.33553(19) 0.71623(12) 0.0463(11) Uani 1 1 d . . . . .
H9A H 0.720133 0.356662 0.730808 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6415(6) 0.2747(2) 0.71911(14) 0.0591(14) Uani 1 1 d . . . . .
H10A H 0.708122 0.254231 0.735247 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5381(7) 0.2441(2) 0.69889(17) 0.0661(16) Uani 1 1 d . . . . .
H11A H 0.531927 0.202729 0.701510 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4433(6) 0.2732(2) 0.67480(17) 0.0606(14) Uani 1 1 d . . . . .
H12A H 0.371382 0.251987 0.660836 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4530(5) 0.33377(18) 0.67095(14) 0.0470(11) Uani 1 1 d . . . . .
H13A H 0.389160 0.353717 0.653793 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0052(4) 0.45687(14) 0.61820(10) 0.0252(7) Uani 1 1 d . . . . .
C15 C 0.9796(4) 0.42963(14) 0.65553(10) 0.0257(7) Uani 1 1 d . . . . .
C16 C 1.0155(4) 0.36969(14) 0.65265(9) 0.0253(7) Uani 1 1 d . . . . .
C17 C 1.0628(4) 0.35840(14) 0.61341(10) 0.0248(7) Uani 1 1 d . . . . .
C18 C 1.0646(4) 0.41340(15) 0.59292(10) 0.0260(7) Uani 1 1 d . . . . .
C19 C 0.9858(4) 0.52058(14) 0.60882(12) 0.0356(8) Uani 1 1 d . . . . .
H19A H 1.055593 0.543882 0.623778 0.053 Uiso 1 1 calc R U . . .
H19B H 0.886354 0.532675 0.615402 0.053 Uiso 1 1 calc R U . . .
H19C H 1.002687 0.526822 0.581149 0.053 Uiso 1 1 calc R U . . .
C20 C 0.9349(4) 0.46141(17) 0.69143(11) 0.0355(9) Uani 1 1 d . . . . .
H20A H 0.885726 0.434109 0.708991 0.053 Uiso 1 1 calc R U . . .
H20B H 0.868287 0.493389 0.684654 0.053 Uiso 1 1 calc R U . . .
H20C H 1.021452 0.477571 0.704168 0.053 Uiso 1 1 calc R U . . .
C21 C 1.0155(5) 0.32489(16) 0.68416(11) 0.0358(9) Uani 1 1 d . . . . .
H21A H 1.116110 0.313697 0.690189 0.054 Uiso 1 1 calc R U . . .
H21B H 0.961125 0.290212 0.675686 0.054 Uiso 1 1 calc R U . . .
H21C H 0.969369 0.341364 0.707291 0.054 Uiso 1 1 calc R U . . .
C22 C 1.1256(4) 0.30202(16) 0.59911(11) 0.0354(9) Uani 1 1 d . . . . .
H22A H 1.102762 0.297299 0.571606 0.053 Uiso 1 1 calc R U . . .
H22B H 1.083770 0.269281 0.613727 0.053 Uiso 1 1 calc R U . . .
H22C H 1.231605 0.302468 0.602601 0.053 Uiso 1 1 calc R U . . .
C23 C 1.1367(4) 0.42367(19) 0.55522(11) 0.0372(9) Uani 1 1 d . . . . .
H23A H 1.095082 0.458662 0.543028 0.056 Uiso 1 1 calc R U . . .
H23B H 1.121448 0.389638 0.538401 0.056 Uiso 1 1 calc R U . . .
H23C H 1.241429 0.429524 0.559285 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B3 2.092(3) . ?
Ir1 C17 2.206(3) . ?
Ir1 C14 2.216(3) . ?
Ir1 C18 2.232(3) . ?
Ir1 S1 2.2572(9) . ?
Ir1 C15 2.297(3) . ?
Ir1 C16 2.300(3) . ?
Ir1 S3 2.3734(9) . ?
N1 C7 1.268(4) . ?
N1 C8 1.412(5) . ?
S1 C3 1.646(4) . ?
S3 C7 1.741(3) . ?
C1 C3 1.489(5) . ?
C1 C2 1.616(5) . ?
C1 B4 1.687(6) . ?
C1 B5 1.702(5) . ?
C1 B6 1.739(5) . ?
C1 B3 1.795(5) . ?
C2 B7 1.682(5) . ?
C2 B11 1.695(5) . ?
C2 B6 1.728(5) . ?
C2 B3 1.774(5) . ?
C2 H2 0.95(3) . ?
B3 B8 1.801(5) . ?
B3 B7 1.813(5) . ?
B3 B4 1.817(5) . ?
B4 B8 1.774(6) . ?
B4 B9 1.783(6) . ?
B4 B5 1.790(6) . ?
B4 H4 1.1200 . ?
B5 B9 1.768(7) . ?
B5 B10 1.769(6) . ?
B5 B6 1.777(7) . ?
B5 H5 1.1200 . ?
B6 B10 1.751(6) . ?
B6 B11 1.765(5) . ?
B6 H6A 1.1200 . ?
B7 B8 1.765(6) . ?
B7 B12 1.773(6) . ?
B7 B11 1.784(6) . ?
B7 H7 1.1200 . ?
B8 B9 1.784(6) . ?
B8 B12 1.786(6) . ?
B8 H8 1.1200 . ?
B9 B12 1.762(6) . ?
B9 B10 1.780(6) . ?
B9 H9 1.1200 . ?
B10 B11 1.768(6) . ?
B10 B12 1.786(6) . ?
B10 H10 1.1200 . ?
B11 B12 1.763(6) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B13 C5 1.712(5) . ?
B13 C6 1.730(6) . ?
B13 B18 1.768(6) . ?
B13 B14 1.772(6) . ?
B13 B17 1.777(5) . ?
B13 H13 1.1200 . ?
B14 C5 1.712(6) . ?
B14 B15 1.751(6) . ?
B14 B19 1.767(6) . ?
B14 B18 1.775(6) . ?
B14 H14 1.1200 . ?
B15 C5 1.677(5) . ?
B15 B20 1.745(6) . ?
B15 B19 1.747(6) . ?
B15 B16 1.751(6) . ?
B15 H15 1.1200 . ?
B16 C5 1.722(5) . ?
B16 C6 1.728(5) . ?
B16 B20 1.768(6) . ?
B16 B21 1.784(5) . ?
B16 H16 1.1200 . ?
B17 C6 1.720(5) . ?
B17 B18 1.769(6) . ?
B17 B22 1.770(6) . ?
B17 B21 1.778(6) . ?
B17 H17 1.1200 . ?
B18 B19 1.776(6) . ?
B18 B22 1.782(6) . ?
B18 H18 1.1200 . ?
B19 B22 1.777(6) . ?
B19 B20 1.789(6) . ?
B19 H19 1.1200 . ?
B20 B21 1.776(6) . ?
B20 B22 1.790(6) . ?
B20 H20 1.1200 . ?
B21 C6 1.720(5) . ?
B21 B22 1.773(6) . ?
B21 H21 1.1200 . ?
B22 H22 1.1200 . ?
C3 S2 1.714(9) . ?
C3 S2' 1.730(9) . ?
S2 C4 1.82(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S2' C4' 1.77(2) . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C5 C7 1.535(4) . ?
C5 C6 1.670(5) . ?
C6 H6 1.10(3) . ?
C8 C13 1.376(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.393(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.369(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.376(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C18 1.430(5) . ?
C14 C15 1.452(5) . ?
C14 C19 1.499(4) . ?
C15 C16 1.409(5) . ?
C15 C20 1.495(5) . ?
C16 C17 1.448(5) . ?
C16 C21 1.494(5) . ?
C17 C18 1.440(5) . ?
C17 C22 1.493(5) . ?
C18 C23 1.481(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
B3 Ir1 C17 113.28(14) . . ?
B3 Ir1 C14 112.97(13) . . ?
C17 Ir1 C14 63.06(12) . . ?
B3 Ir1 C18 95.64(14) . . ?
C17 Ir1 C18 37.87(13) . . ?
C14 Ir1 C18 37.49(12) . . ?
B3 Ir1 S1 84.83(10) . . ?
C17 Ir1 S1 95.90(9) . . ?
C14 Ir1 S1 156.13(9) . . ?
C18 Ir1 S1 129.26(9) . . ?
B3 Ir1 C15 150.34(13) . . ?
C17 Ir1 C15 61.72(12) . . ?
C14 Ir1 C15 37.48(12) . . ?
C18 Ir1 C15 61.93(13) . . ?
S1 Ir1 C15 124.03(9) . . ?
B3 Ir1 C16 150.61(13) . . ?
C17 Ir1 C16 37.41(12) . . ?
C14 Ir1 C16 61.77(12) . . ?
C18 Ir1 C16 62.07(13) . . ?
S1 Ir1 C16 94.82(9) . . ?
C15 Ir1 C16 35.70(12) . . ?
B3 Ir1 S3 83.29(10) . . ?
C17 Ir1 S3 156.27(9) . . ?
C14 Ir1 S3 95.39(9) . . ?
C18 Ir1 S3 127.84(9) . . ?
S1 Ir1 S3 102.68(3) . . ?
C15 Ir1 S3 95.32(9) . . ?
C16 Ir1 S3 125.06(9) . . ?
C7 N1 C8 125.8(3) . . ?
C3 S1 Ir1 110.35(13) . . ?
C7 S3 Ir1 119.06(11) . . ?
C3 C1 C2 116.5(3) . . ?
C3 C1 B4 120.1(3) . . ?
C2 C1 B4 110.6(3) . . ?
C3 C1 B5 124.0(3) . . ?
C2 C1 B5 110.9(3) . . ?
B4 C1 B5 63.8(3) . . ?
C3 C1 B6 118.4(3) . . ?
C2 C1 B6 61.9(2) . . ?
B4 C1 B6 115.3(3) . . ?
B5 C1 B6 62.2(2) . . ?
C3 C1 B3 110.4(3) . . ?
C2 C1 B3 62.4(2) . . ?
B4 C1 B3 62.8(2) . . ?
B5 C1 B3 117.0(3) . . ?
B6 C1 B3 117.3(3) . . ?
C1 C2 B7 112.5(3) . . ?
C1 C2 B11 112.0(3) . . ?
B7 C2 B11 63.8(2) . . ?
C1 C2 B6 62.6(2) . . ?
B7 C2 B6 115.8(3) . . ?
B11 C2 B6 62.1(2) . . ?
C1 C2 B3 63.7(2) . . ?
B7 C2 B3 63.2(2) . . ?
B11 C2 B3 117.8(3) . . ?
B6 C2 B3 119.0(3) . . ?
C1 C2 H2 115(2) . . ?
B7 C2 H2 121(2) . . ?
B11 C2 H2 123(2) . . ?
B6 C2 H2 116(2) . . ?
B3 C2 H2 111(2) . . ?
C2 B3 C1 53.86(19) . . ?
C2 B3 B8 99.3(2) . . ?
C1 B3 B8 99.6(2) . . ?
C2 B3 B7 55.9(2) . . ?
C1 B3 B7 98.9(2) . . ?
B8 B3 B7 58.5(2) . . ?
C2 B3 B4 98.3(2) . . ?
C1 B3 B4 55.7(2) . . ?
B8 B3 B4 58.7(2) . . ?
B7 B3 B4 103.6(3) . . ?
C2 B3 Ir1 119.3(2) . . ?
C1 B3 Ir1 114.5(2) . . ?
B8 B3 Ir1 138.6(2) . . ?
B7 B3 Ir1 132.0(2) . . ?
B4 B3 Ir1 123.4(2) . . ?
C1 B4 B8 105.0(3) . . ?
C1 B4 B9 103.9(3) . . ?
B8 B4 B9 60.2(2) . . ?
C1 B4 B5 58.5(2) . . ?
B8 B4 B5 108.0(3) . . ?
B9 B4 B5 59.3(3) . . ?
C1 B4 B3 61.5(2) . . ?
B8 B4 B3 60.2(2) . . ?
B9 B4 B3 109.9(3) . . ?
B5 B4 B3 111.5(3) . . ?
C1 B4 H4 124.6 . . ?
B8 B4 H4 122.7 . . ?
B9 B4 H4 122.7 . . ?
B5 B4 H4 120.9 . . ?
B3 B4 H4 118.7 . . ?
C1 B5 B9 103.9(3) . . ?
C1 B5 B10 104.8(3) . . ?
B9 B5 B10 60.4(3) . . ?
C1 B5 B6 59.9(2) . . ?
B9 B5 B6 107.7(3) . . ?
B10 B5 B6 59.2(2) . . ?
C1 B5 B4 57.7(2) . . ?
B9 B5 B4 60.2(2) . . ?
B10 B5 B4 108.6(3) . . ?
B6 B5 B4 108.4(3) . . ?
C1 B5 H5 125.0 . . ?
B9 B5 H5 122.6 . . ?
B10 B5 H5 122.2 . . ?
B6 B5 H5 121.3 . . ?
B4 B5 H5 121.4 . . ?
C2 B6 C1 55.57(19) . . ?
C2 B6 B10 103.8(3) . . ?
C1 B6 B10 104.0(3) . . ?
C2 B6 B11 58.1(2) . . ?
C1 B6 B11 103.2(3) . . ?
B10 B6 B11 60.4(2) . . ?
C2 B6 B5 102.5(3) . . ?
C1 B6 B5 57.9(2) . . ?
B10 B6 B5 60.2(3) . . ?
B11 B6 B5 107.6(3) . . ?
C2 B6 H6A 126.0 . . ?
C1 B6 H6A 125.7 . . ?
B10 B6 H6A 122.8 . . ?
B11 B6 H6A 122.4 . . ?
B5 B6 H6A 122.8 . . ?
C2 B7 B8 104.4(3) . . ?
C2 B7 B12 103.8(3) . . ?
B8 B7 B12 60.6(2) . . ?
C2 B7 B11 58.5(2) . . ?
B8 B7 B11 108.2(3) . . ?
B12 B7 B11 59.4(2) . . ?
C2 B7 B3 60.9(2) . . ?
B8 B7 B3 60.4(2) . . ?
B12 B7 B3 110.6(3) . . ?
B11 B7 B3 111.4(3) . . ?
C2 B7 H7 125.2 . . ?
B8 B7 H7 122.6 . . ?
B12 B7 H7 122.3 . . ?
B11 B7 H7 120.8 . . ?
B3 B7 H7 118.6 . . ?
B7 B8 B4 107.5(3) . . ?
B7 B8 B9 107.1(3) . . ?
B4 B8 B9 60.2(2) . . ?
B7 B8 B12 59.9(2) . . ?
B4 B8 B12 107.4(3) . . ?
B9 B8 B12 59.1(2) . . ?
B7 B8 B3 61.1(2) . . ?
B4 B8 B3 61.1(2) . . ?
B9 B8 B3 110.6(3) . . ?
B12 B8 B3 110.6(3) . . ?
B7 B8 H8 122.3 . . ?
B4 B8 H8 122.1 . . ?
B9 B8 H8 121.6 . . ?
B12 B8 H8 121.6 . . ?
B3 B8 H8 119.1 . . ?
B12 B9 B5 108.3(3) . . ?
B12 B9 B10 60.6(3) . . ?
B5 B9 B10 59.8(3) . . ?
B12 B9 B4 108.0(3) . . ?
B5 B9 B4 60.5(2) . . ?
B10 B9 B4 108.4(3) . . ?
B12 B9 B8 60.5(2) . . ?
B5 B9 B8 108.6(3) . . ?
B10 B9 B8 109.1(3) . . ?
B4 B9 B8 59.6(2) . . ?
B12 B9 H9 121.4 . . ?
B5 B9 H9 121.5 . . ?
B10 B9 H9 121.2 . . ?
B4 B9 H9 121.8 . . ?
B8 B9 H9 121.2 . . ?
B6 B10 B11 60.2(2) . . ?
B6 B10 B5 60.6(3) . . ?
B11 B10 B5 107.8(3) . . ?
B6 B10 B9 108.4(3) . . ?
B11 B10 B9 106.8(3) . . ?
B5 B10 B9 59.8(3) . . ?
B6 B10 B12 108.1(3) . . ?
B11 B10 B12 59.5(2) . . ?
B5 B10 B12 107.3(3) . . ?
B9 B10 B12 59.2(3) . . ?
B6 B10 H10 121.0 . . ?
B11 B10 H10 122.2 . . ?
B5 B10 H10 121.7 . . ?
B9 B10 H10 122.3 . . ?
B12 B10 H10 122.3 . . ?
C2 B11 B12 103.7(3) . . ?
C2 B11 B6 59.9(2) . . ?
B12 B11 B6 108.5(3) . . ?
C2 B11 B10 104.4(3) . . ?
B12 B11 B10 60.8(3) . . ?
B6 B11 B10 59.4(2) . . ?
C2 B11 B7 57.8(2) . . ?
B12 B11 B7 60.0(2) . . ?
B6 B11 B7 109.0(3) . . ?
B10 B11 B7 108.7(3) . . ?
C2 B11 H11 125.4 . . ?
B12 B11 H11 122.4 . . ?
B6 B11 H11 120.7 . . ?
B10 B11 H11 122.2 . . ?
B7 B11 H11 121.2 . . ?
B9 B12 B11 107.8(3) . . ?
B9 B12 B7 107.7(3) . . ?
B11 B12 B7 60.6(2) . . ?
B9 B12 B8 60.4(2) . . ?
B11 B12 B8 108.2(3) . . ?
B7 B12 B8 59.4(2) . . ?
B9 B12 B10 60.2(3) . . ?
B11 B12 B10 59.8(2) . . ?
B7 B12 B10 108.4(3) . . ?
B8 B12 B10 108.7(3) . . ?
B9 B12 H12 121.8 . . ?
B11 B12 H12 121.7 . . ?
B7 B12 H12 121.8 . . ?
B8 B12 H12 121.5 . . ?
B10 B12 H12 121.4 . . ?
C5 B13 C6 58.1(2) . . ?
C5 B13 B18 105.3(3) . . ?
C6 B13 B18 105.4(3) . . ?
C5 B13 B14 58.9(2) . . ?
C6 B13 B14 105.8(3) . . ?
B18 B13 B14 60.2(2) . . ?
C5 B13 B17 105.1(3) . . ?
C6 B13 B17 58.7(2) . . ?
B18 B13 B17 59.9(2) . . ?
B14 B13 B17 108.1(3) . . ?
C5 B13 H13 124.1 . . ?
C6 B13 H13 123.7 . . ?
B18 B13 H13 122.7 . . ?
B14 B13 H13 121.8 . . ?
B17 B13 H13 122.3 . . ?
C5 B14 B15 57.9(2) . . ?
C5 B14 B19 104.8(3) . . ?
B15 B14 B19 59.5(2) . . ?
C5 B14 B13 58.8(2) . . ?
B15 B14 B13 106.5(3) . . ?
B19 B14 B13 107.8(3) . . ?
C5 B14 B18 104.9(3) . . ?
B15 B14 B18 106.8(3) . . ?
B19 B14 B18 60.2(2) . . ?
B13 B14 B18 59.8(2) . . ?
C5 B14 H14 124.6 . . ?
B15 B14 H14 122.8 . . ?
B19 B14 H14 122.2 . . ?
B13 B14 H14 121.9 . . ?
B18 B14 H14 122.5 . . ?
C5 B15 B20 107.7(3) . . ?
C5 B15 B19 107.2(3) . . ?
B20 B15 B19 61.6(2) . . ?
C5 B15 B16 60.2(2) . . ?
B20 B15 B16 60.8(2) . . ?
B19 B15 B16 110.6(3) . . ?
C5 B15 B14 59.9(2) . . ?
B20 B15 B14 110.9(3) . . ?
B19 B15 B14 60.7(2) . . ?
B16 B15 B14 110.9(3) . . ?
C5 B15 H15 123.0 . . ?
B20 B15 H15 120.5 . . ?
B19 B15 H15 120.9 . . ?
B16 B15 H15 119.9 . . ?
B14 B15 H15 119.9 . . ?
C5 B16 C6 57.9(2) . . ?
C5 B16 B15 57.7(2) . . ?
C6 B16 B15 104.0(3) . . ?
C5 B16 B20 104.7(3) . . ?
C6 B16 B20 105.3(3) . . ?
B15 B16 B20 59.5(2) . . ?
C5 B16 B21 104.8(3) . . ?
C6 B16 B21 58.6(2) . . ?
B15 B16 B21 106.4(3) . . ?
B20 B16 B21 60.0(2) . . ?
C5 B16 H16 124.4 . . ?
C6 B16 H16 124.2 . . ?
B15 B16 H16 123.4 . . ?
B20 B16 H16 122.8 . . ?
B21 B16 H16 122.6 . . ?
C6 B17 B18 105.8(3) . . ?
C6 B17 B22 105.5(3) . . ?
B18 B17 B22 60.4(2) . . ?
C6 B17 B13 59.3(2) . . ?
B18 B17 B13 59.8(2) . . ?
B22 B17 B13 108.1(3) . . ?
C6 B17 B21 58.9(2) . . ?
B18 B17 B21 108.4(3) . . ?
B22 B17 B21 59.9(2) . . ?
B13 B17 B21 108.1(3) . . ?
C6 B17 H17 124.0 . . ?
B18 B17 H17 121.9 . . ?
B22 B17 H17 122.1 . . ?
B13 B17 H17 121.5 . . ?
B21 B17 H17 121.5 . . ?
B13 B18 B17 60.3(2) . . ?
B13 B18 B14 60.0(2) . . ?
B17 B18 B14 108.2(3) . . ?
B13 B18 B19 107.6(3) . . ?
B17 B18 B19 107.7(3) . . ?
B14 B18 B19 59.7(2) . . ?
B13 B18 B22 107.9(3) . . ?
B17 B18 B22 59.8(2) . . ?
B14 B18 B22 107.9(3) . . ?
B19 B18 B22 59.9(2) . . ?
B13 B18 H18 121.7 . . ?
B17 B18 H18 121.6 . . ?
B14 B18 H18 121.7 . . ?
B19 B18 H18 122.1 . . ?
B22 B18 H18 121.8 . . ?
B15 B19 B14 59.8(2) . . ?
B15 B19 B18 107.0(3) . . ?
B14 B19 B18 60.1(2) . . ?
B15 B19 B22 106.8(3) . . ?
B14 B19 B22 108.4(3) . . ?
B18 B19 B22 60.2(2) . . ?
B15 B19 B20 59.1(2) . . ?
B14 B19 B20 108.2(3) . . ?
B18 B19 B20 108.4(3) . . ?
B22 B19 B20 60.3(2) . . ?
B15 B19 H19 122.9 . . ?
B14 B19 H19 121.4 . . ?
B18 B19 H19 121.7 . . ?
B22 B19 H19 121.7 . . ?
B20 B19 H19 121.6 . . ?
B15 B20 B16 59.8(2) . . ?
B15 B20 B21 107.1(3) . . ?
B16 B20 B21 60.5(2) . . ?
B15 B20 B19 59.2(2) . . ?
B16 B20 B19 107.9(3) . . ?
B21 B20 B19 107.4(3) . . ?
B15 B20 B22 106.3(3) . . ?
B16 B20 B22 108.0(3) . . ?
B21 B20 B22 59.6(2) . . ?
B19 B20 B22 59.5(2) . . ?
B15 B20 H20 122.8 . . ?
B16 B20 H20 121.3 . . ?
B21 B20 H20 122.0 . . ?
B19 B20 H20 122.1 . . ?
B22 B20 H20 122.4 . . ?
C6 B21 B22 105.4(3) . . ?
C6 B21 B20 105.3(3) . . ?
B22 B21 B20 60.6(2) . . ?
C6 B21 B17 58.9(2) . . ?
B22 B21 B17 59.8(2) . . ?
B20 B21 B17 108.1(3) . . ?
C6 B21 B16 59.1(2) . . ?
B22 B21 B16 108.1(3) . . ?
B20 B21 B16 59.6(2) . . ?
B17 B21 B16 107.9(3) . . ?
C6 B21 H21 124.2 . . ?
B22 B21 H21 122.0 . . ?
B20 B21 H21 122.2 . . ?
B17 B21 H21 121.6 . . ?
B16 B21 H21 121.7 . . ?
B17 B22 B21 60.3(2) . . ?
B17 B22 B19 107.6(3) . . ?
B21 B22 B19 108.0(3) . . ?
B17 B22 B18 59.8(2) . . ?
B21 B22 B18 108.1(3) . . ?
B19 B22 B18 59.9(2) . . ?
B17 B22 B20 107.9(3) . . ?
B21 B22 B20 59.8(2) . . ?
B19 B22 B20 60.2(2) . . ?
B18 B22 B20 108.0(3) . . ?
B17 B22 H22 121.9 . . ?
B21 B22 H22 121.6 . . ?
B19 B22 H22 121.8 . . ?
B18 B22 H22 121.8 . . ?
B20 B22 H22 121.7 . . ?
C1 C3 S1 119.3(2) . . ?
C1 C3 S2 118.0(5) . . ?
S1 C3 S2 122.1(6) . . ?
C1 C3 S2' 111.2(5) . . ?
S1 C3 S2' 128.9(4) . . ?
C3 S2 C4 105.1(10) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 S2' C4' 100.6(9) . . ?
S2' C4' H4'1 109.5 . . ?
S2' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
S2' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
C7 C5 C6 115.3(3) . . ?
C7 C5 B15 123.8(3) . . ?
C6 C5 B15 109.9(3) . . ?
C7 C5 B13 117.2(3) . . ?
C6 C5 B13 61.5(2) . . ?
B15 C5 B13 112.8(3) . . ?
C7 C5 B14 123.6(3) . . ?
C6 C5 B14 111.4(3) . . ?
B15 C5 B14 62.2(2) . . ?
B13 C5 B14 62.3(2) . . ?
C7 C5 B16 115.0(3) . . ?
C6 C5 B16 61.2(2) . . ?
B15 C5 B16 62.0(2) . . ?
B13 C5 B16 113.9(3) . . ?
B14 C5 B16 114.3(3) . . ?
C5 C6 B17 109.6(3) . . ?
C5 C6 B21 110.0(3) . . ?
B17 C6 B21 62.3(2) . . ?
C5 C6 B16 60.9(2) . . ?
B17 C6 B16 113.3(3) . . ?
B21 C6 B16 62.3(2) . . ?
C5 C6 B13 60.4(2) . . ?
B17 C6 B13 62.0(2) . . ?
B21 C6 B13 113.1(3) . . ?
B16 C6 B13 112.7(3) . . ?
C5 C6 H6 116(2) . . ?
B17 C6 H6 123(2) . . ?
B21 C6 H6 124(2) . . ?
B16 C6 H6 118(2) . . ?
B13 C6 H6 116(2) . . ?
N1 C7 C5 113.6(3) . . ?
N1 C7 S3 134.3(3) . . ?
C5 C7 S3 112.1(2) . . ?
C13 C8 C9 119.5(4) . . ?
C13 C8 N1 120.1(4) . . ?
C9 C8 N1 119.6(4) . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C8 C13 C12 120.6(5) . . ?
C8 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C18 C14 C15 108.0(3) . . ?
C18 C14 C19 125.8(3) . . ?
C15 C14 C19 126.0(3) . . ?
C18 C14 Ir1 71.86(19) . . ?
C15 C14 Ir1 74.30(19) . . ?
C19 C14 Ir1 123.8(2) . . ?
C16 C15 C14 108.3(3) . . ?
C16 C15 C20 126.4(3) . . ?
C14 C15 C20 125.1(3) . . ?
C16 C15 Ir1 72.27(19) . . ?
C14 C15 Ir1 68.23(18) . . ?
C20 C15 Ir1 129.0(3) . . ?
C15 C16 C17 108.0(3) . . ?
C15 C16 C21 127.7(3) . . ?
C17 C16 C21 124.2(3) . . ?
C15 C16 Ir1 72.04(19) . . ?
C17 C16 Ir1 67.74(18) . . ?
C21 C16 Ir1 128.4(3) . . ?
C18 C17 C16 108.1(3) . . ?
C18 C17 C22 125.6(3) . . ?
C16 C17 C22 125.4(3) . . ?
C18 C17 Ir1 72.06(19) . . ?
C16 C17 Ir1 74.85(19) . . ?
C22 C17 Ir1 127.7(2) . . ?
C14 C18 C17 107.4(3) . . ?
C14 C18 C23 126.8(3) . . ?
C17 C18 C23 125.2(3) . . ?
C14 C18 Ir1 70.65(19) . . ?
C17 C18 Ir1 70.06(19) . . ?
C23 C18 Ir1 131.8(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 B7 142.0(3) . . . . ?
B4 C1 C2 B7 0.0(4) . . . . ?
B5 C1 C2 B7 -68.8(4) . . . . ?
B6 C1 C2 B7 -108.4(3) . . . . ?
B3 C1 C2 B7 41.6(3) . . . . ?
C3 C1 C2 B11 -148.5(3) . . . . ?
B4 C1 C2 B11 69.6(3) . . . . ?
B5 C1 C2 B11 0.8(4) . . . . ?
B6 C1 C2 B11 -38.8(3) . . . . ?
B3 C1 C2 B11 111.2(3) . . . . ?
C3 C1 C2 B6 -109.7(3) . . . . ?
B4 C1 C2 B6 108.4(3) . . . . ?
B5 C1 C2 B6 39.6(3) . . . . ?
B3 C1 C2 B6 150.0(3) . . . . ?
C3 C1 C2 B3 100.3(3) . . . . ?
B4 C1 C2 B3 -41.6(3) . . . . ?
B5 C1 C2 B3 -110.4(3) . . . . ?
B6 C1 C2 B3 -150.0(3) . . . . ?
B7 C2 B3 C1 -136.6(3) . . . . ?
B11 C2 B3 C1 -102.3(3) . . . . ?
B6 C2 B3 C1 -30.5(3) . . . . ?
C1 C2 B3 B8 95.2(3) . . . . ?
B7 C2 B3 B8 -41.4(2) . . . . ?
B11 C2 B3 B8 -7.1(3) . . . . ?
B6 C2 B3 B8 64.7(3) . . . . ?
C1 C2 B3 B7 136.6(3) . . . . ?
B11 C2 B3 B7 34.3(3) . . . . ?
B6 C2 B3 B7 106.1(3) . . . . ?
C1 C2 B3 B4 35.7(2) . . . . ?
B7 C2 B3 B4 -100.9(3) . . . . ?
B11 C2 B3 B4 -66.6(3) . . . . ?
B6 C2 B3 B4 5.2(4) . . . . ?
C1 C2 B3 Ir1 -100.3(3) . . . . ?
B7 C2 B3 Ir1 123.1(3) . . . . ?
B11 C2 B3 Ir1 157.4(2) . . . . ?
B6 C2 B3 Ir1 -130.8(3) . . . . ?
C3 C1 B3 C2 -110.1(3) . . . . ?
B4 C1 B3 C2 135.7(3) . . . . ?
B5 C1 B3 C2 100.7(3) . . . . ?
B6 C1 B3 C2 29.7(3) . . . . ?
C3 C1 B3 B8 155.4(3) . . . . ?
C2 C1 B3 B8 -94.5(3) . . . . ?
B4 C1 B3 B8 41.2(2) . . . . ?
B5 C1 B3 B8 6.2(4) . . . . ?
B6 C1 B3 B8 -64.8(4) . . . . ?
C3 C1 B3 B7 -145.3(3) . . . . ?
C2 C1 B3 B7 -35.2(2) . . . . ?
B4 C1 B3 B7 100.5(3) . . . . ?
B5 C1 B3 B7 65.5(3) . . . . ?
B6 C1 B3 B7 -5.5(4) . . . . ?
C3 C1 B3 B4 114.2(3) . . . . ?
C2 C1 B3 B4 -135.7(3) . . . . ?
B5 C1 B3 B4 -35.0(3) . . . . ?
B6 C1 B3 B4 -105.9(3) . . . . ?
C3 C1 B3 Ir1 -0.6(4) . . . . ?
C2 C1 B3 Ir1 109.4(2) . . . . ?
B4 C1 B3 Ir1 -114.9(3) . . . . ?
B5 C1 B3 Ir1 -149.9(3) . . . . ?
B6 C1 B3 Ir1 139.2(3) . . . . ?
C3 C1 B4 B8 -142.0(3) . . . . ?
C2 C1 B4 B8 -1.6(3) . . . . ?
B5 C1 B4 B8 102.2(3) . . . . ?
B6 C1 B4 B8 66.1(3) . . . . ?
B3 C1 B4 B8 -43.0(2) . . . . ?
C3 C1 B4 B9 155.7(3) . . . . ?
C2 C1 B4 B9 -63.9(3) . . . . ?
B5 C1 B4 B9 39.9(3) . . . . ?
B6 C1 B4 B9 3.7(4) . . . . ?
B3 C1 B4 B9 -105.4(3) . . . . ?
C3 C1 B4 B5 115.8(3) . . . . ?
C2 C1 B4 B5 -103.8(3) . . . . ?
B6 C1 B4 B5 -36.1(3) . . . . ?
B3 C1 B4 B5 -145.2(3) . . . . ?
C3 C1 B4 B3 -99.0(3) . . . . ?
C2 C1 B4 B3 41.4(2) . . . . ?
B5 C1 B4 B3 145.2(3) . . . . ?
B6 C1 B4 B3 109.1(3) . . . . ?
C2 B3 B4 C1 -34.8(2) . . . . ?
B8 B3 B4 C1 -130.6(3) . . . . ?
B7 B3 B4 C1 -91.6(3) . . . . ?
Ir1 B3 B4 C1 98.7(3) . . . . ?
C2 B3 B4 B8 95.8(3) . . . . ?
C1 B3 B4 B8 130.6(3) . . . . ?
B7 B3 B4 B8 39.0(3) . . . . ?
Ir1 B3 B4 B8 -130.7(3) . . . . ?
C2 B3 B4 B9 60.6(3) . . . . ?
C1 B3 B4 B9 95.4(3) . . . . ?
B8 B3 B4 B9 -35.2(3) . . . . ?
B7 B3 B4 B9 3.8(4) . . . . ?
Ir1 B3 B4 B9 -165.9(3) . . . . ?
C2 B3 B4 B5 -3.3(3) . . . . ?
C1 B3 B4 B5 31.5(3) . . . . ?
B8 B3 B4 B5 -99.1(3) . . . . ?
B7 B3 B4 B5 -60.1(4) . . . . ?
Ir1 B3 B4 B5 130.3(3) . . . . ?
C3 C1 B5 B9 -150.3(3) . . . . ?
C2 C1 B5 B9 63.1(4) . . . . ?
B4 C1 B5 B9 -40.3(3) . . . . ?
B6 C1 B5 B9 102.6(3) . . . . ?
B3 C1 B5 B9 -5.6(4) . . . . ?
C3 C1 B5 B10 147.1(4) . . . . ?
C2 C1 B5 B10 0.6(4) . . . . ?
B4 C1 B5 B10 -102.9(3) . . . . ?
B6 C1 B5 B10 40.1(3) . . . . ?
B3 C1 B5 B10 -68.2(4) . . . . ?
C3 C1 B5 B6 107.1(4) . . . . ?
C2 C1 B5 B6 -39.5(3) . . . . ?
B4 C1 B5 B6 -142.9(3) . . . . ?
B3 C1 B5 B6 -108.3(3) . . . . ?
C3 C1 B5 B4 -110.0(4) . . . . ?
C2 C1 B5 B4 103.4(3) . . . . ?
B6 C1 B5 B4 142.9(3) . . . . ?
B3 C1 B5 B4 34.7(3) . . . . ?
B8 B4 B5 C1 -96.9(3) . . . . ?
B9 B4 B5 C1 -133.6(3) . . . . ?
B3 B4 B5 C1 -32.6(3) . . . . ?
C1 B4 B5 B9 133.6(3) . . . . ?
B8 B4 B5 B9 36.8(3) . . . . ?
B3 B4 B5 B9 101.1(3) . . . . ?
C1 B4 B5 B10 96.1(3) . . . . ?
B8 B4 B5 B10 -0.7(4) . . . . ?
B9 B4 B5 B10 -37.5(3) . . . . ?
B3 B4 B5 B10 63.5(4) . . . . ?
C1 B4 B5 B6 33.4(3) . . . . ?
B8 B4 B5 B6 -63.5(4) . . . . ?
B9 B4 B5 B6 -100.3(3) . . . . ?
B3 B4 B5 B6 0.8(4) . . . . ?
B7 C2 B6 C1 103.2(3) . . . . ?
B11 C2 B6 C1 138.9(3) . . . . ?
B3 C2 B6 C1 30.8(3) . . . . ?
C1 C2 B6 B10 -97.7(3) . . . . ?
B7 C2 B6 B10 5.4(4) . . . . ?
B11 C2 B6 B10 41.2(3) . . . . ?
B3 C2 B6 B10 -66.9(4) . . . . ?
C1 C2 B6 B11 -138.9(3) . . . . ?
B7 C2 B6 B11 -35.7(3) . . . . ?
B3 C2 B6 B11 -108.0(3) . . . . ?
C1 C2 B6 B5 -35.8(3) . . . . ?
B7 C2 B6 B5 67.4(4) . . . . ?
B11 C2 B6 B5 103.1(3) . . . . ?
B3 C2 B6 B5 -4.9(4) . . . . ?
C3 C1 B6 C2 106.7(3) . . . . ?
B4 C1 B6 C2 -100.9(3) . . . . ?
B5 C1 B6 C2 -137.6(3) . . . . ?
B3 C1 B6 C2 -29.9(3) . . . . ?
C3 C1 B6 B10 -156.1(3) . . . . ?
C2 C1 B6 B10 97.3(3) . . . . ?
B4 C1 B6 B10 -3.6(4) . . . . ?
B5 C1 B6 B10 -40.4(3) . . . . ?
B3 C1 B6 B10 67.4(4) . . . . ?
C3 C1 B6 B11 141.6(3) . . . . ?
C2 C1 B6 B11 35.0(3) . . . . ?
B4 C1 B6 B11 -65.9(4) . . . . ?
B5 C1 B6 B11 -102.7(3) . . . . ?
B3 C1 B6 B11 5.1(4) . . . . ?
C3 C1 B6 B5 -115.7(4) . . . . ?
C2 C1 B6 B5 137.6(3) . . . . ?
B4 C1 B6 B5 36.7(3) . . . . ?
B3 C1 B6 B5 107.7(3) . . . . ?
C1 B5 B6 C2 34.7(2) . . . . ?
B9 B5 B6 C2 -61.4(3) . . . . ?
B10 B5 B6 C2 -98.9(3) . . . . ?
B4 B5 B6 C2 2.2(4) . . . . ?
B9 B5 B6 C1 -96.1(3) . . . . ?
B10 B5 B6 C1 -133.6(3) . . . . ?
B4 B5 B6 C1 -32.5(3) . . . . ?
C1 B5 B6 B10 133.6(3) . . . . ?
B9 B5 B6 B10 37.5(3) . . . . ?
B4 B5 B6 B10 101.1(3) . . . . ?
C1 B5 B6 B11 94.8(3) . . . . ?
B9 B5 B6 B11 -1.3(4) . . . . ?
B10 B5 B6 B11 -38.8(3) . . . . ?
B4 B5 B6 B11 62.3(4) . . . . ?
C1 C2 B7 B8 1.6(4) . . . . ?
B11 C2 B7 B8 -102.8(3) . . . . ?
B6 C2 B7 B8 -67.7(4) . . . . ?
B3 C2 B7 B8 43.4(2) . . . . ?
C1 C2 B7 B12 64.3(3) . . . . ?
B11 C2 B7 B12 -40.1(3) . . . . ?
B6 C2 B7 B12 -5.0(4) . . . . ?
B3 C2 B7 B12 106.1(3) . . . . ?
C1 C2 B7 B11 104.4(3) . . . . ?
B6 C2 B7 B11 35.1(3) . . . . ?
B3 C2 B7 B11 146.2(3) . . . . ?
C1 C2 B7 B3 -41.9(3) . . . . ?
B11 C2 B7 B3 -146.2(3) . . . . ?
B6 C2 B7 B3 -111.1(3) . . . . ?
C1 B3 B7 C2 34.2(2) . . . . ?
B8 B3 B7 C2 130.0(3) . . . . ?
B4 B3 B7 C2 90.9(3) . . . . ?
Ir1 B3 B7 C2 -100.7(3) . . . . ?
C2 B3 B7 B8 -130.0(3) . . . . ?
C1 B3 B7 B8 -95.8(3) . . . . ?
B4 B3 B7 B8 -39.1(3) . . . . ?
Ir1 B3 B7 B8 129.2(3) . . . . ?
C2 B3 B7 B12 -94.7(3) . . . . ?
C1 B3 B7 B12 -60.5(3) . . . . ?
B8 B3 B7 B12 35.4(3) . . . . ?
B4 B3 B7 B12 -3.8(4) . . . . ?
Ir1 B3 B7 B12 164.6(3) . . . . ?
C2 B3 B7 B11 -30.6(3) . . . . ?
C1 B3 B7 B11 3.6(3) . . . . ?
B8 B3 B7 B11 99.5(3) . . . . ?
B4 B3 B7 B11 60.3(3) . . . . ?
Ir1 B3 B7 B11 -131.3(3) . . . . ?
C2 B7 B8 B4 -2.5(4) . . . . ?
B12 B7 B8 B4 -100.3(3) . . . . ?
B11 B7 B8 B4 -63.5(3) . . . . ?
B3 B7 B8 B4 41.2(3) . . . . ?
C2 B7 B8 B9 60.9(3) . . . . ?
B12 B7 B8 B9 -37.0(3) . . . . ?
B11 B7 B8 B9 -0.2(4) . . . . ?
B3 B7 B8 B9 104.5(3) . . . . ?
C2 B7 B8 B12 97.9(3) . . . . ?
B11 B7 B8 B12 36.8(3) . . . . ?
B3 B7 B8 B12 141.5(3) . . . . ?
C2 B7 B8 B3 -43.6(2) . . . . ?
B12 B7 B8 B3 -141.5(3) . . . . ?
B11 B7 B8 B3 -104.7(3) . . . . ?
C1 B4 B8 B7 2.5(3) . . . . ?
B9 B4 B8 B7 100.1(3) . . . . ?
B5 B4 B8 B7 63.7(4) . . . . ?
B3 B4 B8 B7 -41.2(3) . . . . ?
C1 B4 B8 B9 -97.6(3) . . . . ?
B5 B4 B8 B9 -36.4(3) . . . . ?
B3 B4 B8 B9 -141.3(3) . . . . ?
C1 B4 B8 B12 -60.7(3) . . . . ?
B9 B4 B8 B12 37.0(3) . . . . ?
B5 B4 B8 B12 0.6(4) . . . . ?
B3 B4 B8 B12 -104.4(3) . . . . ?
C1 B4 B8 B3 43.7(2) . . . . ?
B9 B4 B8 B3 141.3(3) . . . . ?
B5 B4 B8 B3 104.9(3) . . . . ?
C2 B3 B8 B7 40.0(2) . . . . ?
C1 B3 B8 B7 94.6(3) . . . . ?
B4 B3 B8 B7 134.1(3) . . . . ?
Ir1 B3 B8 B7 -119.3(4) . . . . ?
C2 B3 B8 B4 -94.2(3) . . . . ?
C1 B3 B8 B4 -39.5(2) . . . . ?
B7 B3 B8 B4 -134.1(3) . . . . ?
Ir1 B3 B8 B4 106.5(4) . . . . ?
C2 B3 B8 B9 -58.8(3) . . . . ?
C1 B3 B8 B9 -4.1(3) . . . . ?
B7 B3 B8 B9 -98.7(3) . . . . ?
B4 B3 B8 B9 35.4(3) . . . . ?
Ir1 B3 B8 B9 141.9(3) . . . . ?
C2 B3 B8 B12 4.9(3) . . . . ?
C1 B3 B8 B12 59.5(3) . . . . ?
B7 B3 B8 B12 -35.1(3) . . . . ?
B4 B3 B8 B12 99.0(3) . . . . ?
Ir1 B3 B8 B12 -154.4(3) . . . . ?
C1 B5 B9 B12 -61.7(4) . . . . ?
B10 B5 B9 B12 37.6(3) . . . . ?
B6 B5 B9 B12 0.7(4) . . . . ?
B4 B5 B9 B12 -100.8(3) . . . . ?
C1 B5 B9 B10 -99.3(3) . . . . ?
B6 B5 B9 B10 -36.9(3) . . . . ?
B4 B5 B9 B10 -138.4(3) . . . . ?
C1 B5 B9 B4 39.1(3) . . . . ?
B10 B5 B9 B4 138.4(3) . . . . ?
B6 B5 B9 B4 101.5(3) . . . . ?
C1 B5 B9 B8 2.4(4) . . . . ?
B10 B5 B9 B8 101.8(3) . . . . ?
B6 B5 B9 B8 64.8(4) . . . . ?
B4 B5 B9 B8 -36.6(3) . . . . ?
C1 B4 B9 B12 61.8(4) . . . . ?
B8 B4 B9 B12 -37.7(3) . . . . ?
B5 B4 B9 B12 101.3(3) . . . . ?
B3 B4 B9 B12 -2.5(4) . . . . ?
C1 B4 B9 B5 -39.5(3) . . . . ?
B8 B4 B9 B5 -139.0(3) . . . . ?
B3 B4 B9 B5 -103.8(3) . . . . ?
C1 B4 B9 B10 -2.3(4) . . . . ?
B8 B4 B9 B10 -101.8(3) . . . . ?
B5 B4 B9 B10 37.2(3) . . . . ?
B3 B4 B9 B10 -66.6(4) . . . . ?
C1 B4 B9 B8 99.5(3) . . . . ?
B5 B4 B9 B8 139.0(3) . . . . ?
B3 B4 B9 B8 35.2(3) . . . . ?
B7 B8 B9 B12 37.4(3) . . . . ?
B4 B8 B9 B12 138.1(3) . . . . ?
B3 B8 B9 B12 102.3(3) . . . . ?
B7 B8 B9 B5 -63.7(4) . . . . ?
B4 B8 B9 B5 37.0(3) . . . . ?
B12 B8 B9 B5 -101.0(3) . . . . ?
B3 B8 B9 B5 1.3(4) . . . . ?
B7 B8 B9 B10 -0.1(4) . . . . ?
B4 B8 B9 B10 100.6(4) . . . . ?
B12 B8 B9 B10 -37.5(3) . . . . ?
B3 B8 B9 B10 64.8(4) . . . . ?
B7 B8 B9 B4 -100.7(3) . . . . ?
B12 B8 B9 B4 -138.1(3) . . . . ?
B3 B8 B9 B4 -35.8(3) . . . . ?
C2 B6 B10 B11 -40.0(3) . . . . ?
C1 B6 B10 B11 -97.4(3) . . . . ?
B5 B6 B10 B11 -136.6(3) . . . . ?
C2 B6 B10 B5 96.6(3) . . . . ?
C1 B6 B10 B5 39.2(3) . . . . ?
B11 B6 B10 B5 136.6(3) . . . . ?
C2 B6 B10 B9 59.3(4) . . . . ?
C1 B6 B10 B9 1.9(4) . . . . ?
B11 B6 B10 B9 99.3(3) . . . . ?
B5 B6 B10 B9 -37.3(3) . . . . ?
C2 B6 B10 B12 -3.4(4) . . . . ?
C1 B6 B10 B12 -60.8(4) . . . . ?
B11 B6 B10 B12 36.6(3) . . . . ?
B5 B6 B10 B12 -100.0(3) . . . . ?
C1 B5 B10 B6 -40.4(3) . . . . ?
B9 B5 B10 B6 -138.2(3) . . . . ?
B4 B5 B10 B6 -100.8(3) . . . . ?
C1 B5 B10 B11 -1.7(4) . . . . ?
B9 B5 B10 B11 -99.5(3) . . . . ?
B6 B5 B10 B11 38.8(3) . . . . ?
B4 B5 B10 B11 -62.1(4) . . . . ?
C1 B5 B10 B9 97.8(3) . . . . ?
B6 B5 B10 B9 138.2(3) . . . . ?
B4 B5 B10 B9 37.4(3) . . . . ?
C1 B5 B10 B12 61.0(4) . . . . ?
B9 B5 B10 B12 -36.8(3) . . . . ?
B6 B5 B10 B12 101.4(3) . . . . ?
B4 B5 B10 B12 0.6(4) . . . . ?
B12 B9 B10 B6 -100.6(3) . . . . ?
B5 B9 B10 B6 37.7(3) . . . . ?
B4 B9 B10 B6 0.2(4) . . . . ?
B8 B9 B10 B6 -63.1(4) . . . . ?
B12 B9 B10 B11 -37.1(3) . . . . ?
B5 B9 B10 B11 101.2(3) . . . . ?
B4 B9 B10 B11 63.7(4) . . . . ?
B8 B9 B10 B11 0.3(4) . . . . ?
B12 B9 B10 B5 -138.3(3) . . . . ?
B4 B9 B10 B5 -37.5(3) . . . . ?
B8 B9 B10 B5 -100.9(3) . . . . ?
B5 B9 B10 B12 138.3(3) . . . . ?
B4 B9 B10 B12 100.8(3) . . . . ?
B8 B9 B10 B12 37.4(3) . . . . ?
C1 C2 B11 B12 -64.7(3) . . . . ?
B7 C2 B11 B12 40.4(3) . . . . ?
B6 C2 B11 B12 -103.7(3) . . . . ?
B3 C2 B11 B12 6.3(4) . . . . ?
C1 C2 B11 B6 39.0(3) . . . . ?
B7 C2 B11 B6 144.1(3) . . . . ?
B3 C2 B11 B6 110.0(3) . . . . ?
C1 C2 B11 B10 -1.8(4) . . . . ?
B7 C2 B11 B10 103.3(3) . . . . ?
B6 C2 B11 B10 -40.9(3) . . . . ?
B3 C2 B11 B10 69.1(4) . . . . ?
C1 C2 B11 B7 -105.1(3) . . . . ?
B6 C2 B11 B7 -144.1(3) . . . . ?
B3 C2 B11 B7 -34.1(3) . . . . ?
C1 B6 B11 C2 -33.9(2) . . . . ?
B10 B6 B11 C2 -132.6(3) . . . . ?
B5 B6 B11 C2 -94.0(3) . . . . ?
C2 B6 B11 B12 95.4(3) . . . . ?
C1 B6 B11 B12 61.5(3) . . . . ?
B10 B6 B11 B12 -37.3(3) . . . . ?
B5 B6 B11 B12 1.4(4) . . . . ?
C2 B6 B11 B10 132.6(3) . . . . ?
C1 B6 B11 B10 98.8(3) . . . . ?
B5 B6 B11 B10 38.7(3) . . . . ?
C2 B6 B11 B7 31.6(3) . . . . ?
C1 B6 B11 B7 -2.2(4) . . . . ?
B10 B6 B11 B7 -101.0(3) . . . . ?
B5 B6 B11 B7 -62.3(4) . . . . ?
B6 B10 B11 C2 41.1(3) . . . . ?
B5 B10 B11 C2 2.1(4) . . . . ?
B9 B10 B11 C2 -60.8(4) . . . . ?
B12 B10 B11 C2 -97.8(3) . . . . ?
B6 B10 B11 B12 138.9(3) . . . . ?
B5 B10 B11 B12 99.9(3) . . . . ?
B9 B10 B11 B12 37.0(3) . . . . ?
B5 B10 B11 B6 -39.0(3) . . . . ?
B9 B10 B11 B6 -101.9(3) . . . . ?
B12 B10 B11 B6 -138.9(3) . . . . ?
B6 B10 B11 B7 101.4(3) . . . . ?
B5 B10 B11 B7 62.5(4) . . . . ?
B9 B10 B11 B7 -0.4(4) . . . . ?
B12 B10 B11 B7 -37.4(3) . . . . ?
B8 B7 B11 C2 96.0(3) . . . . ?
B12 B7 B11 C2 133.3(3) . . . . ?
B3 B7 B11 C2 31.4(3) . . . . ?
C2 B7 B11 B12 -133.3(3) . . . . ?
B8 B7 B11 B12 -37.4(3) . . . . ?
B3 B7 B11 B12 -101.9(3) . . . . ?
C2 B7 B11 B6 -32.4(3) . . . . ?
B8 B7 B11 B6 63.6(4) . . . . ?
B12 B7 B11 B6 100.9(3) . . . . ?
B3 B7 B11 B6 -1.0(4) . . . . ?
C2 B7 B11 B10 -95.6(3) . . . . ?
B8 B7 B11 B10 0.4(4) . . . . ?
B12 B7 B11 B10 37.8(3) . . . . ?
B3 B7 B11 B10 -64.2(3) . . . . ?
B5 B9 B12 B11 0.2(4) . . . . ?
B10 B9 B12 B11 37.5(3) . . . . ?
B4 B9 B12 B11 -63.9(4) . . . . ?
B8 B9 B12 B11 -101.3(3) . . . . ?
B5 B9 B12 B7 64.1(4) . . . . ?
B10 B9 B12 B7 101.4(3) . . . . ?
B4 B9 B12 B7 0.0(4) . . . . ?
B8 B9 B12 B7 -37.3(3) . . . . ?
B5 B9 B12 B8 101.4(3) . . . . ?
B10 B9 B12 B8 138.7(3) . . . . ?
B4 B9 B12 B8 37.3(3) . . . . ?
B5 B9 B12 B10 -37.3(3) . . . . ?
B4 B9 B12 B10 -101.4(4) . . . . ?
B8 B9 B12 B10 -138.7(3) . . . . ?
C2 B11 B12 B9 61.4(3) . . . . ?
B6 B11 B12 B9 -1.0(4) . . . . ?
B10 B11 B12 B9 -37.7(3) . . . . ?
B7 B11 B12 B9 100.7(3) . . . . ?
C2 B11 B12 B7 -39.3(2) . . . . ?
B6 B11 B12 B7 -101.7(3) . . . . ?
B10 B11 B12 B7 -138.4(3) . . . . ?
C2 B11 B12 B8 -2.4(4) . . . . ?
B6 B11 B12 B8 -64.8(4) . . . . ?
B10 B11 B12 B8 -101.5(3) . . . . ?
B7 B11 B12 B8 36.8(3) . . . . ?
C2 B11 B12 B10 99.1(3) . . . . ?
B6 B11 B12 B10 36.7(3) . . . . ?
B7 B11 B12 B10 138.4(3) . . . . ?
C2 B7 B12 B9 -61.2(4) . . . . ?
B8 B7 B12 B9 37.7(3) . . . . ?
B11 B7 B12 B9 -100.9(3) . . . . ?
B3 B7 B12 B9 2.4(4) . . . . ?
C2 B7 B12 B11 39.7(3) . . . . ?
B8 B7 B12 B11 138.6(3) . . . . ?
B3 B7 B12 B11 103.3(3) . . . . ?
C2 B7 B12 B8 -98.9(3) . . . . ?
B11 B7 B12 B8 -138.6(3) . . . . ?
B3 B7 B12 B8 -35.3(3) . . . . ?
C2 B7 B12 B10 2.4(4) . . . . ?
B8 B7 B12 B10 101.4(3) . . . . ?
B11 B7 B12 B10 -37.2(3) . . . . ?
B3 B7 B12 B10 66.1(4) . . . . ?
B7 B8 B12 B9 -137.9(3) . . . . ?
B4 B8 B12 B9 -37.4(3) . . . . ?
B3 B8 B12 B9 -102.3(3) . . . . ?
B7 B8 B12 B11 -37.3(3) . . . . ?
B4 B8 B12 B11 63.2(4) . . . . ?
B9 B8 B12 B11 100.6(3) . . . . ?
B3 B8 B12 B11 -1.8(4) . . . . ?
B4 B8 B12 B7 100.5(3) . . . . ?
B9 B8 B12 B7 137.9(3) . . . . ?
B3 B8 B12 B7 35.6(3) . . . . ?
B7 B8 B12 B10 -100.7(3) . . . . ?
B4 B8 B12 B10 -0.2(4) . . . . ?
B9 B8 B12 B10 37.2(3) . . . . ?
B3 B8 B12 B10 -65.1(4) . . . . ?
B6 B10 B12 B9 101.0(3) . . . . ?
B11 B10 B12 B9 137.9(3) . . . . ?
B5 B10 B12 B9 37.0(3) . . . . ?
B6 B10 B12 B11 -36.9(3) . . . . ?
B5 B10 B12 B11 -100.9(3) . . . . ?
B9 B10 B12 B11 -137.9(3) . . . . ?
B6 B10 B12 B7 0.7(4) . . . . ?
B11 B10 B12 B7 37.6(3) . . . . ?
B5 B10 B12 B7 -63.3(4) . . . . ?
B9 B10 B12 B7 -100.3(3) . . . . ?
B6 B10 B12 B8 63.7(4) . . . . ?
B11 B10 B12 B8 100.6(3) . . . . ?
B5 B10 B12 B8 -0.2(4) . . . . ?
B9 B10 B12 B8 -37.3(3) . . . . ?
C6 B13 B14 C5 -35.5(2) . . . . ?
B18 B13 B14 C5 -134.5(3) . . . . ?
B17 B13 B14 C5 -97.1(3) . . . . ?
C5 B13 B14 B15 34.3(2) . . . . ?
C6 B13 B14 B15 -1.2(4) . . . . ?
B18 B13 B14 B15 -100.2(3) . . . . ?
B17 B13 B14 B15 -62.9(3) . . . . ?
C5 B13 B14 B19 96.8(3) . . . . ?
C6 B13 B14 B19 61.3(4) . . . . ?
B18 B13 B14 B19 -37.7(3) . . . . ?
B17 B13 B14 B19 -0.3(4) . . . . ?
C5 B13 B14 B18 134.5(3) . . . . ?
C6 B13 B14 B18 99.0(3) . . . . ?
B17 B13 B14 B18 37.4(3) . . . . ?
B19 B14 B15 C5 -136.0(3) . . . . ?
B13 B14 B15 C5 -34.6(2) . . . . ?
B18 B14 B15 C5 -97.3(3) . . . . ?
C5 B14 B15 B20 98.9(3) . . . . ?
B19 B14 B15 B20 -37.1(3) . . . . ?
B13 B14 B15 B20 64.2(4) . . . . ?
B18 B14 B15 B20 1.5(4) . . . . ?
C5 B14 B15 B19 136.0(3) . . . . ?
B13 B14 B15 B19 101.3(3) . . . . ?
B18 B14 B15 B19 38.6(3) . . . . ?
C5 B14 B15 B16 33.3(3) . . . . ?
B19 B14 B15 B16 -102.6(3) . . . . ?
B13 B14 B15 B16 -1.3(4) . . . . ?
B18 B14 B15 B16 -64.0(4) . . . . ?
B20 B15 B16 C5 -136.2(3) . . . . ?
B19 B15 B16 C5 -98.6(3) . . . . ?
B14 B15 B16 C5 -33.2(3) . . . . ?
C5 B15 B16 C6 36.5(2) . . . . ?
B20 B15 B16 C6 -99.7(3) . . . . ?
B19 B15 B16 C6 -62.1(3) . . . . ?
B14 B15 B16 C6 3.3(4) . . . . ?
C5 B15 B16 B20 136.2(3) . . . . ?
B19 B15 B16 B20 37.6(3) . . . . ?
B14 B15 B16 B20 103.0(3) . . . . ?
C5 B15 B16 B21 97.4(3) . . . . ?
B20 B15 B16 B21 -38.8(3) . . . . ?
B19 B15 B16 B21 -1.2(4) . . . . ?
B14 B15 B16 B21 64.2(3) . . . . ?
C5 B13 B17 C6 36.3(2) . . . . ?
B18 B13 B17 C6 135.4(3) . . . . ?
B14 B13 B17 C6 97.9(3) . . . . ?
C5 B13 B17 B18 -99.1(3) . . . . ?
C6 B13 B17 B18 -135.4(3) . . . . ?
B14 B13 B17 B18 -37.5(3) . . . . ?
C5 B13 B17 B22 -61.3(3) . . . . ?
C6 B13 B17 B22 -97.6(3) . . . . ?
B18 B13 B17 B22 37.8(3) . . . . ?
B14 B13 B17 B22 0.3(4) . . . . ?
C5 B13 B17 B21 2.1(4) . . . . ?
C6 B13 B17 B21 -34.2(3) . . . . ?
B18 B13 B17 B21 101.2(3) . . . . ?
B14 B13 B17 B21 63.7(3) . . . . ?
C5 B13 B18 B17 98.9(3) . . . . ?
C6 B13 B18 B17 38.5(2) . . . . ?
B14 B13 B18 B17 138.2(3) . . . . ?
C5 B13 B18 B14 -39.3(3) . . . . ?
C6 B13 B18 B14 -99.7(3) . . . . ?
B17 B13 B18 B14 -138.2(3) . . . . ?
C5 B13 B18 B19 -1.9(4) . . . . ?
C6 B13 B18 B19 -62.3(3) . . . . ?
B14 B13 B18 B19 37.4(3) . . . . ?
B17 B13 B18 B19 -100.8(3) . . . . ?
C5 B13 B18 B22 61.4(3) . . . . ?
C6 B13 B18 B22 1.0(4) . . . . ?
B14 B13 B18 B22 100.7(3) . . . . ?
B17 B13 B18 B22 -37.5(3) . . . . ?
C6 B17 B18 B13 -38.8(3) . . . . ?
B22 B17 B18 B13 -137.9(3) . . . . ?
B21 B17 B18 B13 -100.7(3) . . . . ?
C6 B17 B18 B14 -1.4(4) . . . . ?
B22 B17 B18 B14 -100.5(3) . . . . ?
B13 B17 B18 B14 37.5(3) . . . . ?
B21 B17 B18 B14 -63.2(3) . . . . ?
C6 B17 B18 B19 61.7(3) . . . . ?
B22 B17 B18 B19 -37.4(3) . . . . ?
B13 B17 B18 B19 100.6(3) . . . . ?
B21 B17 B18 B19 -0.1(4) . . . . ?
C6 B17 B18 B22 99.1(3) . . . . ?
B13 B17 B18 B22 137.9(3) . . . . ?
B21 B17 B18 B22 37.3(3) . . . . ?
C5 B14 B18 B13 39.2(3) . . . . ?
B15 B14 B18 B13 99.6(3) . . . . ?
B19 B14 B18 B13 137.9(3) . . . . ?
C5 B14 B18 B17 1.6(4) . . . . ?
B15 B14 B18 B17 62.0(4) . . . . ?
B19 B14 B18 B17 100.3(3) . . . . ?
B13 B14 B18 B17 -37.6(3) . . . . ?
C5 B14 B18 B19 -98.7(3) . . . . ?
B15 B14 B18 B19 -38.3(3) . . . . ?
B13 B14 B18 B19 -137.9(3) . . . . ?
C5 B14 B18 B22 -61.6(3) . . . . ?
B15 B14 B18 B22 -1.2(4) . . . . ?
B19 B14 B18 B22 37.1(3) . . . . ?
B13 B14 B18 B22 -100.8(3) . . . . ?
C5 B15 B19 B14 39.0(3) . . . . ?
B20 B15 B19 B14 140.2(3) . . . . ?
B16 B15 B19 B14 103.0(3) . . . . ?
C5 B15 B19 B18 0.4(4) . . . . ?
B20 B15 B19 B18 101.6(3) . . . . ?
B16 B15 B19 B18 64.4(4) . . . . ?
B14 B15 B19 B18 -38.7(3) . . . . ?
C5 B15 B19 B22 -62.9(4) . . . . ?
B20 B15 B19 B22 38.3(3) . . . . ?
B16 B15 B19 B22 1.1(4) . . . . ?
B14 B15 B19 B22 -101.9(3) . . . . ?
C5 B15 B19 B20 -101.2(3) . . . . ?
B16 B15 B19 B20 -37.2(3) . . . . ?
B14 B15 B19 B20 -140.2(3) . . . . ?
C5 B14 B19 B15 -37.5(3) . . . . ?
B13 B14 B19 B15 -99.0(3) . . . . ?
B18 B14 B19 B15 -136.5(3) . . . . ?
C5 B14 B19 B18 99.0(3) . . . . ?
B15 B14 B19 B18 136.5(3) . . . . ?
B13 B14 B19 B18 37.5(3) . . . . ?
C5 B14 B19 B22 61.6(4) . . . . ?
B15 B14 B19 B22 99.2(3) . . . . ?
B13 B14 B19 B22 0.2(4) . . . . ?
B18 B14 B19 B22 -37.3(3) . . . . ?
C5 B14 B19 B20 -2.2(4) . . . . ?
B15 B14 B19 B20 35.3(3) . . . . ?
B13 B14 B19 B20 -63.7(4) . . . . ?
B18 B14 B19 B20 -101.2(3) . . . . ?
B13 B18 B19 B15 0.9(4) . . . . ?
B17 B18 B19 B15 -62.7(4) . . . . ?
B14 B18 B19 B15 38.5(3) . . . . ?
B22 B18 B19 B15 -100.0(3) . . . . ?
B13 B18 B19 B14 -37.5(3) . . . . ?
B17 B18 B19 B14 -101.2(3) . . . . ?
B22 B18 B19 B14 -138.5(3) . . . . ?
B13 B18 B19 B22 100.9(3) . . . . ?
B17 B18 B19 B22 37.3(3) . . . . ?
B14 B18 B19 B22 138.5(3) . . . . ?
B13 B18 B19 B20 63.3(4) . . . . ?
B17 B18 B19 B20 -0.3(4) . . . . ?
B14 B18 B19 B20 100.9(3) . . . . ?
B22 B18 B19 B20 -37.6(3) . . . . ?
C5 B15 B20 B16 -39.1(3) . . . . ?
B19 B15 B20 B16 -139.6(3) . . . . ?
B14 B15 B20 B16 -102.9(3) . . . . ?
C5 B15 B20 B21 0.0(4) . . . . ?
B19 B15 B20 B21 -100.4(3) . . . . ?
B16 B15 B20 B21 39.2(3) . . . . ?
B14 B15 B20 B21 -63.7(4) . . . . ?
C5 B15 B20 B19 100.5(3) . . . . ?
B16 B15 B20 B19 139.6(3) . . . . ?
B14 B15 B20 B19 36.7(3) . . . . ?
C5 B15 B20 B22 62.6(3) . . . . ?
B19 B15 B20 B22 -37.9(3) . . . . ?
B16 B15 B20 B22 101.7(3) . . . . ?
B14 B15 B20 B22 -1.2(4) . . . . ?
C5 B16 B20 B15 37.3(2) . . . . ?
C6 B16 B20 B15 97.4(3) . . . . ?
B21 B16 B20 B15 136.0(3) . . . . ?
C5 B16 B20 B21 -98.8(3) . . . . ?
C6 B16 B20 B21 -38.6(3) . . . . ?
B15 B16 B20 B21 -136.0(3) . . . . ?
C5 B16 B20 B19 1.4(3) . . . . ?
C6 B16 B20 B19 61.6(3) . . . . ?
B15 B16 B20 B19 -35.8(3) . . . . ?
B21 B16 B20 B19 100.2(3) . . . . ?
C5 B16 B20 B22 -61.5(3) . . . . ?
C6 B16 B20 B22 -1.3(4) . . . . ?
B15 B16 B20 B22 -98.8(3) . . . . ?
B21 B16 B20 B22 37.3(3) . . . . ?
B14 B19 B20 B15 -35.6(3) . . . . ?
B18 B19 B20 B15 -99.3(3) . . . . ?
B22 B19 B20 B15 -136.9(3) . . . . ?
B15 B19 B20 B16 36.1(3) . . . . ?
B14 B19 B20 B16 0.5(4) . . . . ?
B18 B19 B20 B16 -63.2(3) . . . . ?
B22 B19 B20 B16 -100.8(3) . . . . ?
B15 B19 B20 B21 99.9(3) . . . . ?
B14 B19 B20 B21 64.3(3) . . . . ?
B18 B19 B20 B21 0.6(4) . . . . ?
B22 B19 B20 B21 -37.0(3) . . . . ?
B15 B19 B20 B22 136.9(3) . . . . ?
B14 B19 B20 B22 101.3(3) . . . . ?
B18 B19 B20 B22 37.6(3) . . . . ?
B15 B20 B21 C6 0.0(4) . . . . ?
B16 B20 B21 C6 38.8(3) . . . . ?
B19 B20 B21 C6 -62.3(3) . . . . ?
B22 B20 B21 C6 -99.3(3) . . . . ?
B15 B20 B21 B22 99.3(3) . . . . ?
B16 B20 B21 B22 138.1(3) . . . . ?
B19 B20 B21 B22 37.0(3) . . . . ?
B15 B20 B21 B17 61.6(3) . . . . ?
B16 B20 B21 B17 100.5(3) . . . . ?
B19 B20 B21 B17 -0.7(4) . . . . ?
B22 B20 B21 B17 -37.6(3) . . . . ?
B15 B20 B21 B16 -38.9(3) . . . . ?
B19 B20 B21 B16 -101.2(3) . . . . ?
B22 B20 B21 B16 -138.1(3) . . . . ?
B18 B17 B21 C6 97.7(3) . . . . ?
B22 B17 B21 C6 135.2(3) . . . . ?
B13 B17 B21 C6 34.4(3) . . . . ?
C6 B17 B21 B22 -135.2(3) . . . . ?
B18 B17 B21 B22 -37.5(3) . . . . ?
B13 B17 B21 B22 -100.8(3) . . . . ?
C6 B17 B21 B20 -97.2(3) . . . . ?
B18 B17 B21 B20 0.5(4) . . . . ?
B22 B17 B21 B20 38.0(3) . . . . ?
B13 B17 B21 B20 -62.9(3) . . . . ?
C6 B17 B21 B16 -34.3(3) . . . . ?
B18 B17 B21 B16 63.4(3) . . . . ?
B22 B17 B21 B16 100.9(3) . . . . ?
B13 B17 B21 B16 0.1(4) . . . . ?
C5 B16 B21 C6 -36.4(3) . . . . ?
B15 B16 B21 C6 -96.6(3) . . . . ?
B20 B16 B21 C6 -135.1(3) . . . . ?
C5 B16 B21 B22 61.0(3) . . . . ?
C6 B16 B21 B22 97.4(3) . . . . ?
B15 B16 B21 B22 0.8(4) . . . . ?
B20 B16 B21 B22 -37.7(3) . . . . ?
C5 B16 B21 B20 98.7(3) . . . . ?
C6 B16 B21 B20 135.1(3) . . . . ?
B15 B16 B21 B20 38.5(3) . . . . ?
C5 B16 B21 B17 -2.2(4) . . . . ?
C6 B16 B21 B17 34.2(3) . . . . ?
B15 B16 B21 B17 -62.4(3) . . . . ?
B20 B16 B21 B17 -100.9(3) . . . . ?
C6 B17 B22 B21 38.7(3) . . . . ?
B18 B17 B22 B21 138.4(3) . . . . ?
B13 B17 B22 B21 100.9(3) . . . . ?
C6 B17 B22 B19 -62.4(4) . . . . ?
B18 B17 B22 B19 37.3(3) . . . . ?
B13 B17 B22 B19 -0.2(4) . . . . ?
B21 B17 B22 B19 -101.1(3) . . . . ?
C6 B17 B22 B18 -99.7(3) . . . . ?
B13 B17 B22 B18 -37.5(3) . . . . ?
B21 B17 B22 B18 -138.4(3) . . . . ?
C6 B17 B22 B20 1.2(4) . . . . ?
B18 B17 B22 B20 100.9(3) . . . . ?
B13 B17 B22 B20 63.3(4) . . . . ?
B21 B17 B22 B20 -37.5(3) . . . . ?
C6 B21 B22 B17 -38.7(3) . . . . ?
B20 B21 B22 B17 -137.8(3) . . . . ?
B16 B21 B22 B17 -100.6(3) . . . . ?
C6 B21 B22 B19 61.7(3) . . . . ?
B20 B21 B22 B19 -37.4(3) . . . . ?
B17 B21 B22 B19 100.4(3) . . . . ?
B16 B21 B22 B19 -0.1(4) . . . . ?
C6 B21 B22 B18 -1.6(4) . . . . ?
B20 B21 B22 B18 -100.7(3) . . . . ?
B17 B21 B22 B18 37.1(3) . . . . ?
B16 B21 B22 B18 -63.5(4) . . . . ?
C6 B21 B22 B20 99.1(3) . . . . ?
B17 B21 B22 B20 137.8(3) . . . . ?
B16 B21 B22 B20 37.3(3) . . . . ?
B15 B19 B22 B17 63.1(4) . . . . ?
B14 B19 B22 B17 0.0(4) . . . . ?
B18 B19 B22 B17 -37.3(3) . . . . ?
B20 B19 B22 B17 100.9(3) . . . . ?
B15 B19 B22 B21 -0.6(4) . . . . ?
B14 B19 B22 B21 -63.6(4) . . . . ?
B18 B19 B22 B21 -100.9(3) . . . . ?
B20 B19 B22 B21 37.2(3) . . . . ?
B15 B19 B22 B18 100.3(3) . . . . ?
B14 B19 B22 B18 37.3(3) . . . . ?
B20 B19 B22 B18 138.2(3) . . . . ?
B15 B19 B22 B20 -37.8(3) . . . . ?
B14 B19 B22 B20 -100.9(3) . . . . ?
B18 B19 B22 B20 -138.2(3) . . . . ?
B13 B18 B22 B17 37.7(3) . . . . ?
B14 B18 B22 B17 101.1(3) . . . . ?
B19 B18 B22 B17 138.1(3) . . . . ?
B13 B18 B22 B21 0.4(4) . . . . ?
B17 B18 B22 B21 -37.3(3) . . . . ?
B14 B18 B22 B21 63.8(4) . . . . ?
B19 B18 B22 B21 100.7(3) . . . . ?
B13 B18 B22 B19 -100.4(3) . . . . ?
B17 B18 B22 B19 -138.1(3) . . . . ?
B14 B18 B22 B19 -37.0(3) . . . . ?
B13 B18 B22 B20 -62.9(3) . . . . ?
B17 B18 B22 B20 -100.6(3) . . . . ?
B14 B18 B22 B20 0.5(4) . . . . ?
B19 B18 B22 B20 37.5(3) . . . . ?
B15 B20 B22 B17 -62.8(4) . . . . ?
B16 B20 B22 B17 0.1(4) . . . . ?
B21 B20 B22 B17 37.8(3) . . . . ?
B19 B20 B22 B17 -100.5(3) . . . . ?
B15 B20 B22 B21 -100.5(3) . . . . ?
B16 B20 B22 B21 -37.7(3) . . . . ?
B19 B20 B22 B21 -138.3(3) . . . . ?
B15 B20 B22 B19 37.7(3) . . . . ?
B16 B20 B22 B19 100.6(3) . . . . ?
B21 B20 B22 B19 138.3(3) . . . . ?
B15 B20 B22 B18 0.4(4) . . . . ?
B16 B20 B22 B18 63.3(4) . . . . ?
B21 B20 B22 B18 100.9(3) . . . . ?
B19 B20 B22 B18 -37.3(3) . . . . ?
C2 C1 C3 S1 -62.2(4) . . . . ?
B4 C1 C3 S1 76.0(4) . . . . ?
B5 C1 C3 S1 153.0(3) . . . . ?
B6 C1 C3 S1 -133.0(3) . . . . ?
B3 C1 C3 S1 6.3(4) . . . . ?
C2 C1 C3 S2 108.8(11) . . . . ?
B4 C1 C3 S2 -113.0(11) . . . . ?
B5 C1 C3 S2 -36.0(12) . . . . ?
B6 C1 C3 S2 38.0(12) . . . . ?
B3 C1 C3 S2 177.3(11) . . . . ?
C2 C1 C3 S2' 125.7(7) . . . . ?
B4 C1 C3 S2' -96.1(7) . . . . ?
B5 C1 C3 S2' -19.1(8) . . . . ?
B6 C1 C3 S2' 55.0(8) . . . . ?
B3 C1 C3 S2' -165.8(7) . . . . ?
Ir1 S1 C3 C1 -8.9(4) . . . . ?
Ir1 S1 C3 S2 -179.5(11) . . . . ?
Ir1 S1 C3 S2' 161.6(9) . . . . ?
C1 C3 S2 C4 179.1(8) . . . . ?
S1 C3 S2 C4 -10.2(12) . . . . ?
C1 C3 S2' C4' 174.6(8) . . . . ?
S1 C3 S2' C4' 3.5(10) . . . . ?
B20 B15 C5 C7 142.1(3) . . . . ?
B19 B15 C5 C7 -153.0(3) . . . . ?
B16 B15 C5 C7 102.7(3) . . . . ?
B14 B15 C5 C7 -113.5(4) . . . . ?
B20 B15 C5 C6 -0.1(4) . . . . ?
B19 B15 C5 C6 64.9(4) . . . . ?
B16 B15 C5 C6 -39.4(3) . . . . ?
B14 B15 C5 C6 104.3(3) . . . . ?
B20 B15 C5 B13 -66.6(4) . . . . ?
B19 B15 C5 B13 -1.6(4) . . . . ?
B16 B15 C5 B13 -106.0(3) . . . . ?
B14 B15 C5 B13 37.8(3) . . . . ?
B20 B15 C5 B14 -104.4(3) . . . . ?
B19 B15 C5 B14 -39.4(3) . . . . ?
B16 B15 C5 B14 -143.7(3) . . . . ?
B20 B15 C5 B16 39.4(3) . . . . ?
B19 B15 C5 B16 104.3(3) . . . . ?
B14 B15 C5 B16 143.7(3) . . . . ?
C6 B13 C5 C7 -105.5(3) . . . . ?
B18 B13 C5 C7 155.6(3) . . . . ?
B14 B13 C5 C7 115.6(3) . . . . ?
B17 B13 C5 C7 -142.1(3) . . . . ?
B18 B13 C5 C6 -98.9(3) . . . . ?
B14 B13 C5 C6 -138.8(3) . . . . ?
B17 B13 C5 C6 -36.6(3) . . . . ?
C6 B13 C5 B15 101.1(3) . . . . ?
B18 B13 C5 B15 2.2(4) . . . . ?
B14 B13 C5 B15 -37.7(3) . . . . ?
B17 B13 C5 B15 64.5(3) . . . . ?
C6 B13 C5 B14 138.8(3) . . . . ?
B18 B13 C5 B14 39.9(3) . . . . ?
B17 B13 C5 B14 102.2(3) . . . . ?
C6 B13 C5 B16 32.8(3) . . . . ?
B18 B13 C5 B16 -66.1(3) . . . . ?
B14 B13 C5 B16 -106.0(3) . . . . ?
B17 B13 C5 B16 -3.8(4) . . . . ?
B15 B14 C5 C7 113.9(3) . . . . ?
B19 B14 C5 C7 152.2(3) . . . . ?
B13 B14 C5 C7 -105.7(3) . . . . ?
B18 B14 C5 C7 -145.4(3) . . . . ?
B15 B14 C5 C6 -102.0(3) . . . . ?
B19 B14 C5 C6 -63.7(3) . . . . ?
B13 B14 C5 C6 38.4(3) . . . . ?
B18 B14 C5 C6 -1.2(4) . . . . ?
B19 B14 C5 B15 38.3(3) . . . . ?
B13 B14 C5 B15 140.4(3) . . . . ?
B18 B14 C5 B15 100.8(3) . . . . ?
B15 B14 C5 B13 -140.4(3) . . . . ?
B19 B14 C5 B13 -102.1(3) . . . . ?
B18 B14 C5 B13 -39.6(3) . . . . ?
B15 B14 C5 B16 -35.0(3) . . . . ?
B19 B14 C5 B16 3.3(4) . . . . ?
B13 B14 C5 B16 105.4(3) . . . . ?
B18 B14 C5 B16 65.8(3) . . . . ?
C6 B16 C5 C7 106.4(3) . . . . ?
B15 B16 C5 C7 -116.6(3) . . . . ?
B20 B16 C5 C7 -154.6(3) . . . . ?
B21 B16 C5 C7 143.1(3) . . . . ?
B15 B16 C5 C6 137.1(3) . . . . ?
B20 B16 C5 C6 99.0(3) . . . . ?
B21 B16 C5 C6 36.8(3) . . . . ?
C6 B16 C5 B15 -137.1(3) . . . . ?
B20 B16 C5 B15 -38.1(2) . . . . ?
B21 B16 C5 B15 -100.3(3) . . . . ?
C6 B16 C5 B13 -32.9(3) . . . . ?
B15 B16 C5 B13 104.1(3) . . . . ?
B20 B16 C5 B13 66.1(3) . . . . ?
B21 B16 C5 B13 3.8(4) . . . . ?
C6 B16 C5 B14 -102.0(3) . . . . ?
B15 B16 C5 B14 35.0(3) . . . . ?
B20 B16 C5 B14 -3.0(4) . . . . ?
B21 B16 C5 B14 -65.3(3) . . . . ?
C7 C5 C6 B17 147.7(3) . . . . ?
B15 C5 C6 B17 -66.6(3) . . . . ?
B13 C5 C6 B17 39.2(3) . . . . ?
B14 C5 C6 B17 0.4(4) . . . . ?
B16 C5 C6 B17 -106.4(3) . . . . ?
C7 C5 C6 B21 -145.6(3) . . . . ?
B15 C5 C6 B21 0.1(4) . . . . ?
B13 C5 C6 B21 105.8(3) . . . . ?
B14 C5 C6 B21 67.1(3) . . . . ?
B16 C5 C6 B21 -39.7(3) . . . . ?
C7 C5 C6 B16 -105.9(3) . . . . ?
B15 C5 C6 B16 39.8(3) . . . . ?
B13 C5 C6 B16 145.6(3) . . . . ?
B14 C5 C6 B16 106.8(3) . . . . ?
C7 C5 C6 B13 108.6(3) . . . . ?
B15 C5 C6 B13 -105.8(3) . . . . ?
B14 C5 C6 B13 -38.8(3) . . . . ?
B16 C5 C6 B13 -145.6(3) . . . . ?
B18 B17 C6 C5 0.6(4) . . . . ?
B22 B17 C6 C5 63.7(3) . . . . ?
B13 B17 C6 C5 -38.5(3) . . . . ?
B21 B17 C6 C5 102.9(3) . . . . ?
B18 B17 C6 B21 -102.3(3) . . . . ?
B22 B17 C6 B21 -39.3(3) . . . . ?
B13 B17 C6 B21 -141.4(3) . . . . ?
B18 B17 C6 B16 -65.2(4) . . . . ?
B22 B17 C6 B16 -2.2(4) . . . . ?
B13 B17 C6 B16 -104.3(3) . . . . ?
B21 B17 C6 B16 37.1(3) . . . . ?
B18 B17 C6 B13 39.1(3) . . . . ?
B22 B17 C6 B13 102.1(3) . . . . ?
B21 B17 C6 B13 141.4(3) . . . . ?
B22 B21 C6 C5 -63.1(3) . . . . ?
B20 B21 C6 C5 0.0(4) . . . . ?
B17 B21 C6 C5 -102.2(3) . . . . ?
B16 B21 C6 C5 39.1(3) . . . . ?
B22 B21 C6 B17 39.1(3) . . . . ?
B20 B21 C6 B17 102.2(3) . . . . ?
B16 B21 C6 B17 141.3(3) . . . . ?
B22 B21 C6 B16 -102.2(3) . . . . ?
B20 B21 C6 B16 -39.1(3) . . . . ?
B17 B21 C6 B16 -141.3(3) . . . . ?
B22 B21 C6 B13 2.3(4) . . . . ?
B20 B21 C6 B13 65.4(3) . . . . ?
B17 B21 C6 B13 -36.8(3) . . . . ?
B16 B21 C6 B13 104.5(3) . . . . ?
B15 B16 C6 C5 -36.4(2) . . . . ?
B20 B16 C6 C5 -98.0(3) . . . . ?
B21 B16 C6 C5 -137.3(3) . . . . ?
C5 B16 C6 B17 100.3(3) . . . . ?
B15 B16 C6 B17 63.9(4) . . . . ?
B20 B16 C6 B17 2.2(4) . . . . ?
B21 B16 C6 B17 -37.1(3) . . . . ?
C5 B16 C6 B21 137.3(3) . . . . ?
B15 B16 C6 B21 100.9(3) . . . . ?
B20 B16 C6 B21 39.3(3) . . . . ?
C5 B16 C6 B13 32.2(3) . . . . ?
B15 B16 C6 B13 -4.2(4) . . . . ?
B20 B16 C6 B13 -65.8(4) . . . . ?
B21 B16 C6 B13 -105.1(3) . . . . ?
B18 B13 C6 C5 98.6(3) . . . . ?
B14 B13 C6 C5 35.8(2) . . . . ?
B17 B13 C6 C5 137.6(3) . . . . ?
C5 B13 C6 B17 -137.6(3) . . . . ?
B18 B13 C6 B17 -39.0(3) . . . . ?
B14 B13 C6 B17 -101.8(3) . . . . ?
C5 B13 C6 B21 -100.7(3) . . . . ?
B18 B13 C6 B21 -2.1(4) . . . . ?
B14 B13 C6 B21 -64.9(3) . . . . ?
B17 B13 C6 B21 36.9(3) . . . . ?
C5 B13 C6 B16 -32.4(3) . . . . ?
B18 B13 C6 B16 66.2(3) . . . . ?
B14 B13 C6 B16 3.5(4) . . . . ?
B17 B13 C6 B16 105.3(3) . . . . ?
C8 N1 C7 C5 165.0(4) . . . . ?
C8 N1 C7 S3 -11.8(6) . . . . ?
C6 C5 C7 N1 -24.8(4) . . . . ?
B15 C5 C7 N1 -165.2(3) . . . . ?
B13 C5 C7 N1 44.6(4) . . . . ?
B14 C5 C7 N1 118.0(4) . . . . ?
B16 C5 C7 N1 -93.3(4) . . . . ?
C6 C5 C7 S3 152.7(2) . . . . ?
B15 C5 C7 S3 12.4(4) . . . . ?
B13 C5 C7 S3 -137.8(3) . . . . ?
B14 C5 C7 S3 -64.4(4) . . . . ?
B16 C5 C7 S3 84.3(3) . . . . ?
Ir1 S3 C7 N1 -38.2(4) . . . . ?
Ir1 S3 C7 C5 144.95(19) . . . . ?
C7 N1 C8 C13 -66.7(6) . . . . ?
C7 N1 C8 C9 123.4(4) . . . . ?
C13 C8 C9 C10 0.1(6) . . . . ?
N1 C8 C9 C10 170.1(4) . . . . ?
C8 C9 C10 C11 -1.6(7) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C9 C8 C13 C12 1.5(7) . . . . ?
N1 C8 C13 C12 -168.4(4) . . . . ?
C11 C12 C13 C8 -1.7(8) . . . . ?
C18 C14 C15 C16 -3.0(4) . . . . ?
C19 C14 C15 C16 -177.9(3) . . . . ?
Ir1 C14 C15 C16 61.5(2) . . . . ?
C18 C14 C15 C20 172.3(3) . . . . ?
C19 C14 C15 C20 -2.6(6) . . . . ?
Ir1 C14 C15 C20 -123.2(4) . . . . ?
C18 C14 C15 Ir1 -64.4(2) . . . . ?
C19 C14 C15 Ir1 120.7(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C20 C15 C16 C17 -175.8(3) . . . . ?
Ir1 C15 C16 C17 58.4(2) . . . . ?
C14 C15 C16 C21 175.9(4) . . . . ?
C20 C15 C16 C21 0.7(6) . . . . ?
Ir1 C15 C16 C21 -125.1(4) . . . . ?
C14 C15 C16 Ir1 -58.9(2) . . . . ?
C20 C15 C16 Ir1 125.8(4) . . . . ?
C15 C16 C17 C18 3.8(4) . . . . ?
C21 C16 C17 C18 -172.8(3) . . . . ?
Ir1 C16 C17 C18 64.9(2) . . . . ?
C15 C16 C17 C22 173.1(3) . . . . ?
C21 C16 C17 C22 -3.5(6) . . . . ?
Ir1 C16 C17 C22 -125.8(4) . . . . ?
C15 C16 C17 Ir1 -61.1(2) . . . . ?
C21 C16 C17 Ir1 122.3(4) . . . . ?
C15 C14 C18 C17 5.3(4) . . . . ?
C19 C14 C18 C17 -179.8(3) . . . . ?
Ir1 C14 C18 C17 -60.8(2) . . . . ?
C15 C14 C18 C23 -165.7(3) . . . . ?
C19 C14 C18 C23 9.2(6) . . . . ?
Ir1 C14 C18 C23 128.3(4) . . . . ?
C15 C14 C18 Ir1 66.1(2) . . . . ?
C19 C14 C18 Ir1 -119.0(3) . . . . ?
C16 C17 C18 C14 -5.6(4) . . . . ?
C22 C17 C18 C14 -174.9(3) . . . . ?
Ir1 C17 C18 C14 61.1(2) . . . . ?
C16 C17 C18 C23 165.5(3) . . . . ?
C22 C17 C18 C23 -3.7(6) . . . . ?
Ir1 C17 C18 C23 -127.7(4) . . . . ?
C16 C17 C18 Ir1 -66.8(2) . . . . ?
C22 C17 C18 Ir1 124.0(3) . . . . ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.088

