# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Cs_CHB11H8(OSO2CF3)3
_database_code_depnum_ccdc_archive 'CCDC 1060341'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H9 B11 Cs F9 O9 S3'
_chemical_formula_weight         720.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cs Cs -0.3680 2.1192 '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                   12.5292(15)
_cell_length_b                   18.424(2)
_cell_length_c                   10.6894(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.1090(10)
_cell_angle_gamma                90
_cell_volume                     2370.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5844
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.86

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.933
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27648
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5456
_reflns_number_gt                4459
_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       'Apex2 v2013.2-0 (Bruker AXS, 2013)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        
'Bruker SAINT v8.18c, SADABS-2008/1 and XPREP 2008/2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_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)+(0.0257P)²+1.8275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5456
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Cs1 Cs 0.36241(2) 0.40913(2) 0.79719(2) 0.02199(6) Uani 1 1 d . . . . .
C1 C 0.0929(2) 0.54414(16) 0.3981(3) 0.0225(6) Uani 1 1 d . . . . .
H1 H 0.0434 0.5685 0.4398 0.028(9) Uiso 1 1 calc R . . . .
B2 B 0.1684(3) 0.59720(19) 0.3246(3) 0.0238(7) Uani 1 1 d . . . . .
H2 H 0.1653 0.6579 0.3198 0.029 Uiso 1 1 calc R U . . .
B3 B 0.0555(3) 0.54320(18) 0.2333(3) 0.0217(7) Uani 1 1 d . . . . .
H3 H -0.0215 0.5684 0.1686 0.026 Uiso 1 1 calc R U . . .
B4 B 0.0488(3) 0.46408(17) 0.3236(3) 0.0180(6) Uani 1 1 d . . . . .
H4 H -0.0324 0.4372 0.3188 0.022 Uiso 1 1 calc R U . . .
B5 B 0.1585(3) 0.46851(18) 0.4718(3) 0.0204(7) Uani 1 1 d . . . . .
H5 H 0.1491 0.4443 0.5642 0.024 Uiso 1 1 calc R U . . .
B6 B 0.2313(3) 0.55059(18) 0.4715(3) 0.0225(7) Uani 1 1 d . . . . .
H6 H 0.2695 0.5806 0.5642 0.027 Uiso 1 1 calc R U . . .
B7 B 0.1838(3) 0.54332(18) 0.1958(3) 0.0214(7) Uani 1 1 d . . . . .
B8 B 0.1099(3) 0.46054(18) 0.1929(3) 0.0184(7) Uani 1 1 d . . . . .
H8 H 0.0702 0.4306 0.1005 0.022 Uiso 1 1 calc R U . . .
B9 B 0.1735(3) 0.41505(17) 0.3410(3) 0.0162(6) Uani 1 1 d . . . . .
B10 B 0.2876(3) 0.46852(17) 0.4333(3) 0.0185(6) Uani 1 1 d . . . . .
H10 H 0.3643 0.4436 0.4991 0.022 Uiso 1 1 calc R U . . .
B11 B 0.2941(3) 0.54874(18) 0.3426(3) 0.0218(7) Uani 1 1 d . . . . .
H11 H 0.3746 0.5769 0.3483 0.026 Uiso 1 1 calc R U . . .
B12 B 0.2571(3) 0.46389(17) 0.2621(3) 0.0179(6) Uani 1 1 d . . . . .
O1_7 O 0.18254(17) 0.57418(12) 0.0680(2) 0.0310(5) Uani 1 1 d . . . . .
O2_7 O 0.2616(2) 0.54434(14) -0.1054(2) 0.0459(6) Uani 1 1 d . . . . .
O3_7 O 0.38103(18) 0.59115(14) 0.0992(2) 0.0403(6) Uani 1 1 d . . . . .
S1_7 S 0.27604(6) 0.58757(4) 0.00667(7) 0.02505(17) Uani 1 1 d . . . . .
C1_7 C 0.2380(3) 0.67968(19) -0.0511(4) 0.0375(8) Uani 1 1 d . . . . .
F1_7 F 0.3145(2) 0.70552(14) -0.1007(3) 0.0762(9) Uani 1 1 d . . . . .
F2_7 F 0.2326(2) 0.72173(12) 0.0461(3) 0.0617(7) Uani 1 1 d . . . . .
F3_7 F 0.14059(19) 0.68014(12) -0.1381(2) 0.0528(6) Uani 1 1 d . . . . .
O1_9 O 0.17466(16) 0.33506(10) 0.33478(18) 0.0198(4) Uani 1 1 d . . . . .
O2_9 O 0.25117(19) 0.31197(11) 0.5670(2) 0.0311(5) Uani 1 1 d . . . . .
O3_9 O 0.24447(18) 0.21680(11) 0.4043(2) 0.0324(5) Uani 1 1 d . . . . .
S1_9 S 0.19974(6) 0.27992(4) 0.44480(7) 0.02012(15) Uani 1 1 d . . . . .
C1_9 C 0.0602(3) 0.25489(17) 0.4494(4) 0.0324(8) Uani 1 1 d . . . . .
F1_9 F 0.06664(19) 0.20463(12) 0.5379(2) 0.0548(6) Uani 1 1 d . . . . .
F2_9 F 0.00299(18) 0.22998(12) 0.3367(2) 0.0566(6) Uani 1 1 d . . . . .
F3_9 F 0.00767(18) 0.31224(11) 0.4784(3) 0.0558(7) Uani 1 1 d . . . . .
O1_12 O 0.32180(15) 0.42266(10) 0.18979(18) 0.0198(4) Uani 1 1 d . . . . .
O2_12 O 0.50806(16) 0.46744(11) 0.3029(2) 0.0269(5) Uani 1 1 d . . . . .
O3_12 O 0.46861(18) 0.40521(14) 0.0919(2) 0.0367(6) Uani 1 1 d . . . . .
S1_12 S 0.44722(6) 0.41541(4) 0.21346(7) 0.02110(16) Uani 1 1 d . . . . .
C1_12 C 0.4746(3) 0.32777(17) 0.2961(3) 0.0276(7) Uani 1 1 d . . . . .
F1_12 F 0.58078(15) 0.31238(11) 0.3182(2) 0.0399(5) Uani 1 1 d . . . . .
F2_12 F 0.41595(18) 0.27614(11) 0.2234(2) 0.0516(6) Uani 1 1 d . . . . .
F3_12 F 0.44941(17) 0.32938(11) 0.40762(19) 0.0409(5) 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
Cs1 O2_9 3.049(2) . ?
Cs1 O3_12 3.062(2) 1_556 ?
Cs1 O3_7 3.096(2) 3_666 ?
Cs1 O2_7 3.101(2) 1_556 ?
Cs1 O3_9 3.133(2) 4_566 ?
Cs1 O2_12 3.148(2) 3_666 ?
Cs1 F2_12 3.608(2) 4_566 ?
Cs1 S1_12 4.0376(8) 3_666 ?
Cs1 Cs1 5.7967(5) 3_667 ?
C1 B3 1.692(4) . ?
C1 B4 1.694(4) . ?
C1 B5 1.696(4) . ?
C1 B2 1.696(5) . ?
C1 B6 1.698(4) . ?
B2 B7 1.751(5) . ?
B2 B6 1.771(5) . ?
B2 B11 1.774(5) . ?
B2 B3 1.782(5) . ?
B3 B7 1.762(5) . ?
B3 B4 1.763(5) . ?
B3 B8 1.770(5) . ?
B4 B9 1.769(4) . ?
B4 B8 1.770(4) . ?
B4 B5 1.787(5) . ?
B5 B9 1.762(4) . ?
B5 B6 1.767(5) . ?
B5 B10 1.777(5) . ?
B6 B10 1.764(5) . ?
B6 B11 1.766(5) . ?
B7 O1_7 1.475(4) . ?
B7 B12 1.768(5) . ?
B7 B8 1.780(5) . ?
B7 B11 1.783(5) . ?
B8 B9 1.773(4) . ?
B8 B12 1.789(4) . ?
B9 O1_9 1.475(3) . ?
B9 B12 1.763(4) . ?
B9 B10 1.790(4) . ?
B10 B12 1.765(4) . ?
B10 B11 1.782(5) . ?
B11 B12 1.783(5) . ?
B12 O1_12 1.476(4) . ?
O1_7 S1_7 1.513(2) . ?
O2_7 S1_7 1.408(3) . ?
O2_7 Cs1 3.101(2) 1_554 ?
O3_7 S1_7 1.411(2) . ?
O3_7 Cs1 3.096(2) 3_666 ?
S1_7 C1_7 1.823(3) . ?
C1_7 F1_7 1.306(4) . ?
C1_7 F2_7 1.313(4) . ?
C1_7 F3_7 1.314(4) . ?
O1_9 S1_9 1.519(2) . ?
O2_9 S1_9 1.415(2) . ?
O3_9 S1_9 1.410(2) . ?
O3_9 Cs1 3.133(2) 4_565 ?
S1_9 C1_9 1.822(3) . ?
C1_9 F2_9 1.302(4) . ?
C1_9 F1_9 1.310(4) . ?
C1_9 F3_9 1.326(4) . ?
O1_12 S1_12 1.527(2) . ?
O2_12 S1_12 1.417(2) . ?
O2_12 Cs1 3.148(2) 3_666 ?
O3_12 S1_12 1.410(2) . ?
O3_12 Cs1 3.062(2) 1_554 ?
S1_12 C1_12 1.827(3) . ?
S1_12 Cs1 4.0376(8) 3_666 ?
C1_12 F1_12 1.316(3) . ?
C1_12 F3_12 1.316(4) . ?
C1_12 F2_12 1.316(3) . ?
F2_12 Cs1 3.608(2) 4_565 ?

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
O2_9 Cs1 O3_12 141.93(6) . 1_556 ?
O2_9 Cs1 O3_7 118.98(7) . 3_666 ?
O3_12 Cs1 O3_7 61.33(6) 1_556 3_666 ?
O2_9 Cs1 O2_7 127.22(6) . 1_556 ?
O3_12 Cs1 O2_7 76.98(7) 1_556 1_556 ?
O3_7 Cs1 O2_7 111.14(7) 3_666 1_556 ?
O2_9 Cs1 O3_9 72.77(6) . 4_566 ?
O3_12 Cs1 O3_9 73.79(6) 1_556 4_566 ?
O3_7 Cs1 O3_9 114.59(6) 3_666 4_566 ?
O2_7 Cs1 O3_9 101.23(7) 1_556 4_566 ?
O2_9 Cs1 O2_12 108.25(6) . 3_666 ?
O3_12 Cs1 O2_12 104.41(6) 1_556 3_666 ?
O3_7 Cs1 O2_12 62.66(6) 3_666 3_666 ?
O2_7 Cs1 O2_12 80.23(7) 1_556 3_666 ?
O3_9 Cs1 O2_12 177.26(6) 4_566 3_666 ?
O2_9 Cs1 F2_12 48.64(5) . 4_566 ?
O3_12 Cs1 F2_12 98.54(6) 1_556 4_566 ?
O3_7 Cs1 F2_12 80.74(6) 3_666 4_566 ?
O2_7 Cs1 F2_12 162.03(6) 1_556 4_566 ?
O3_9 Cs1 F2_12 60.95(6) 4_566 4_566 ?
O2_12 Cs1 F2_12 117.68(6) 3_666 4_566 ?
O2_9 Cs1 S1_12 126.05(4) . 3_666 ?
O3_12 Cs1 S1_12 87.51(5) 1_556 3_666 ?
O3_7 Cs1 S1_12 56.53(5) 3_666 3_666 ?
O2_7 Cs1 S1_12 70.44(5) 1_556 3_666 ?
O3_9 Cs1 S1_12 160.98(4) 4_566 3_666 ?
O2_12 Cs1 S1_12 17.81(4) 3_666 3_666 ?
F2_12 Cs1 S1_12 127.17(4) 4_566 3_666 ?
O2_9 Cs1 Cs1 170.57(4) . 3_667 ?
O3_12 Cs1 Cs1 41.02(5) 1_556 3_667 ?
O3_7 Cs1 Cs1 52.43(5) 3_666 3_667 ?
O2_7 Cs1 Cs1 59.87(5) 1_556 3_667 ?
O3_9 Cs1 Cs1 113.41(4) 4_566 3_667 ?
O2_12 Cs1 Cs1 65.24(4) 3_666 3_667 ?
F2_12 Cs1 Cs1 127.01(3) 4_566 3_667 ?
S1_12 Cs1 Cs1 47.564(12) 3_666 3_667 ?
B3 C1 B4 62.75(18) . . ?
B3 C1 B5 115.7(2) . . ?
B4 C1 B5 63.62(18) . . ?
B3 C1 B2 63.47(19) . . ?
B4 C1 B2 115.8(2) . . ?
B5 C1 B2 115.4(2) . . ?
B3 C1 B6 115.8(2) . . ?
B4 C1 B6 115.9(2) . . ?
B5 C1 B6 62.75(19) . . ?
B2 C1 B6 62.92(19) . . ?
C1 B2 B7 103.6(2) . . ?
C1 B2 B6 58.58(18) . . ?
B7 B2 B6 107.6(2) . . ?
C1 B2 B11 104.6(2) . . ?
B7 B2 B11 60.74(19) . . ?
B6 B2 B11 59.76(19) . . ?
C1 B2 B3 58.16(18) . . ?
B7 B2 B3 59.81(19) . . ?
B6 B2 B3 107.8(2) . . ?
B11 B2 B3 108.9(2) . . ?
C1 B3 B7 103.3(2) . . ?
C1 B3 B4 58.68(18) . . ?
B7 B3 B4 108.1(2) . . ?
C1 B3 B8 104.4(2) . . ?
B7 B3 B8 60.54(18) . . ?
B4 B3 B8 60.15(18) . . ?
C1 B3 B2 58.37(18) . . ?
B7 B3 B2 59.23(19) . . ?
B4 B3 B2 108.2(2) . . ?
B8 B3 B2 108.3(2) . . ?
C1 B4 B3 58.57(18) . . ?
C1 B4 B9 103.4(2) . . ?
B3 B4 B9 107.8(2) . . ?
C1 B4 B8 104.3(2) . . ?
B3 B4 B8 60.12(18) . . ?
B9 B4 B8 60.13(18) . . ?
C1 B4 B5 58.24(17) . . ?
B3 B4 B5 107.8(2) . . ?
B9 B4 B5 59.40(18) . . ?
B8 B4 B5 107.9(2) . . ?
C1 B5 B9 103.6(2) . . ?
C1 B5 B6 58.66(18) . . ?
B9 B5 B6 107.9(2) . . ?
C1 B5 B10 104.3(2) . . ?
B9 B5 B10 60.77(18) . . ?
B6 B5 B10 59.69(18) . . ?
C1 B5 B4 58.14(17) . . ?
B9 B5 B4 59.80(18) . . ?
B6 B5 B4 108.0(2) . . ?
B10 B5 B4 108.7(2) . . ?
C1 B6 B10 104.8(2) . . ?
C1 B6 B11 104.9(2) . . ?
B10 B6 B11 60.63(18) . . ?
C1 B6 B5 58.58(18) . . ?
B10 B6 B5 60.43(18) . . ?
B11 B6 B5 109.1(2) . . ?
C1 B6 B2 58.50(18) . . ?
B10 B6 B2 108.6(2) . . ?
B11 B6 B2 60.21(19) . . ?
B5 B6 B2 108.2(2) . . ?
O1_7 B7 B2 122.3(3) . . ?
O1_7 B7 B3 115.8(2) . . ?
B2 B7 B3 60.96(19) . . ?
O1_7 B7 B12 124.1(3) . . ?
B2 B7 B12 108.2(2) . . ?
B3 B7 B12 108.2(2) . . ?
O1_7 B7 B8 116.2(2) . . ?
B2 B7 B8 109.2(2) . . ?
B3 B7 B8 59.95(18) . . ?
B12 B7 B8 60.53(18) . . ?
O1_7 B7 B11 126.9(3) . . ?
B2 B7 B11 60.27(19) . . ?
B3 B7 B11 109.5(2) . . ?
B12 B7 B11 60.26(18) . . ?
B8 B7 B11 109.6(2) . . ?
B3 B8 B4 59.73(18) . . ?
B3 B8 B9 107.3(2) . . ?
B4 B8 B9 59.90(17) . . ?
B3 B8 B7 59.51(19) . . ?
B4 B8 B7 107.0(2) . . ?
B9 B8 B7 106.6(2) . . ?
B3 B8 B12 107.0(2) . . ?
B4 B8 B12 107.1(2) . . ?
B9 B8 B12 59.34(17) . . ?
B7 B8 B12 59.39(18) . . ?
O1_9 B9 B5 126.8(2) . . ?
O1_9 B9 B12 118.3(2) . . ?
B5 B9 B12 107.6(2) . . ?
O1_9 B9 B4 121.6(2) . . ?
B5 B9 B4 60.80(18) . . ?
B12 B9 B4 108.3(2) . . ?
O1_9 B9 B8 116.1(2) . . ?
B5 B9 B8 108.9(2) . . ?
B12 B9 B8 60.76(17) . . ?
B4 B9 B8 59.97(17) . . ?
O1_9 B9 B10 123.9(2) . . ?
B5 B9 B10 60.02(18) . . ?
B12 B9 B10 59.55(17) . . ?
B4 B9 B10 108.9(2) . . ?
B8 B9 B10 108.9(2) . . ?
B6 B10 B12 107.2(2) . . ?
B6 B10 B5 59.88(18) . . ?
B12 B10 B5 106.9(2) . . ?
B6 B10 B11 59.77(19) . . ?
B12 B10 B11 60.35(18) . . ?
B5 B10 B11 107.9(2) . . ?
B6 B10 B9 106.9(2) . . ?
B12 B10 B9 59.47(17) . . ?
B5 B10 B9 59.21(18) . . ?
B11 B10 B9 107.9(2) . . ?
B6 B11 B2 60.03(19) . . ?
B6 B11 B10 59.60(18) . . ?
B2 B11 B10 107.6(2) . . ?
B6 B11 B12 106.3(2) . . ?
B2 B11 B12 106.6(2) . . ?
B10 B11 B12 59.35(18) . . ?
B6 B11 B7 106.5(2) . . ?
B2 B11 B7 58.99(19) . . ?
B10 B11 B7 106.9(2) . . ?
B12 B11 B7 59.46(18) . . ?
O1_12 B12 B9 118.2(2) . . ?
O1_12 B12 B10 125.2(2) . . ?
B9 B12 B10 60.98(18) . . ?
O1_12 B12 B7 121.0(2) . . ?
B9 B12 B7 107.6(2) . . ?
B10 B12 B7 108.3(2) . . ?
O1_12 B12 B11 126.7(2) . . ?
B9 B12 B11 109.0(2) . . ?
B10 B12 B11 60.31(18) . . ?
B7 B12 B11 60.28(18) . . ?
O1_12 B12 B8 114.8(2) . . ?
B9 B12 B8 59.90(18) . . ?
B10 B12 B8 109.4(2) . . ?
B7 B12 B8 60.08(18) . . ?
B11 B12 B8 109.3(2) . . ?
B7 O1_7 S1_7 130.78(19) . . ?
S1_7 O2_7 Cs1 140.53(15) . 1_554 ?
S1_7 O3_7 Cs1 157.55(14) . 3_666 ?
O2_7 S1_7 O3_7 119.86(16) . . ?
O2_7 S1_7 O1_7 110.13(15) . . ?
O3_7 S1_7 O1_7 112.76(13) . . ?
O2_7 S1_7 C1_7 106.18(17) . . ?
O3_7 S1_7 C1_7 107.40(17) . . ?
O1_7 S1_7 C1_7 97.91(14) . . ?
F1_7 C1_7 F2_7 108.1(3) . . ?
F1_7 C1_7 F3_7 110.6(3) . . ?
F2_7 C1_7 F3_7 108.3(3) . . ?
F1_7 C1_7 S1_7 108.9(2) . . ?
F2_7 C1_7 S1_7 110.3(2) . . ?
F3_7 C1_7 S1_7 110.5(3) . . ?
B9 O1_9 S1_9 129.44(18) . . ?
S1_9 O2_9 Cs1 168.18(13) . . ?
S1_9 O3_9 Cs1 172.22(14) . 4_565 ?
O3_9 S1_9 O2_9 120.62(14) . . ?
O3_9 S1_9 O1_9 109.16(12) . . ?
O2_9 S1_9 O1_9 112.26(12) . . ?
O3_9 S1_9 C1_9 105.40(15) . . ?
O2_9 S1_9 C1_9 105.99(16) . . ?
O1_9 S1_9 C1_9 101.32(13) . . ?
F2_9 C1_9 F1_9 109.1(3) . . ?
F2_9 C1_9 F3_9 108.4(3) . . ?
F1_9 C1_9 F3_9 109.2(3) . . ?
F2_9 C1_9 S1_9 110.5(2) . . ?
F1_9 C1_9 S1_9 109.3(2) . . ?
F3_9 C1_9 S1_9 110.3(2) . . ?
B12 O1_12 S1_12 130.35(18) . . ?
S1_12 O2_12 Cs1 119.41(11) . 3_666 ?
S1_12 O3_12 Cs1 143.66(12) . 1_554 ?
O3_12 S1_12 O2_12 120.48(14) . . ?
O3_12 S1_12 O1_12 107.99(12) . . ?
O2_12 S1_12 O1_12 112.89(12) . . ?
O3_12 S1_12 C1_12 105.63(15) . . ?
O2_12 S1_12 C1_12 106.14(14) . . ?
O1_12 S1_12 C1_12 101.78(13) . . ?
O3_12 S1_12 Cs1 79.40(11) . 3_666 ?
O2_12 S1_12 Cs1 42.78(9) . 3_666 ?
O1_12 S1_12 Cs1 120.95(8) . 3_666 ?
C1_12 S1_12 Cs1 133.47(10) . 3_666 ?
F1_12 C1_12 F3_12 109.1(3) . . ?
F1_12 C1_12 F2_12 108.8(3) . . ?
F3_12 C1_12 F2_12 108.4(3) . . ?
F1_12 C1_12 S1_12 108.8(2) . . ?
F3_12 C1_12 S1_12 111.0(2) . . ?
F2_12 C1_12 S1_12 110.7(2) . . ?
C1_12 F2_12 Cs1 131.44(19) . 4_565 ?

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
B3 C1 B2 B7 -40.6(2) . . . . ?
B4 C1 B2 B7 -4.7(3) . . . . ?
B5 C1 B2 B7 66.8(3) . . . . ?
B6 C1 B2 B7 102.6(2) . . . . ?
B3 C1 B2 B6 -143.2(2) . . . . ?
B4 C1 B2 B6 -107.3(3) . . . . ?
B5 C1 B2 B6 -35.8(2) . . . . ?
B3 C1 B2 B11 -103.5(2) . . . . ?
B4 C1 B2 B11 -67.6(3) . . . . ?
B5 C1 B2 B11 4.0(3) . . . . ?
B6 C1 B2 B11 39.7(2) . . . . ?
B4 C1 B2 B3 35.9(2) . . . . ?
B5 C1 B2 B3 107.4(3) . . . . ?
B6 C1 B2 B3 143.2(2) . . . . ?
B4 C1 B3 B7 -103.3(2) . . . . ?
B5 C1 B3 B7 -66.6(3) . . . . ?
B2 C1 B3 B7 40.3(2) . . . . ?
B6 C1 B3 B7 4.0(3) . . . . ?
B5 C1 B3 B4 36.6(2) . . . . ?
B2 C1 B3 B4 143.6(2) . . . . ?
B6 C1 B3 B4 107.3(3) . . . . ?
B4 C1 B3 B8 -40.7(2) . . . . ?
B5 C1 B3 B8 -4.1(3) . . . . ?
B2 C1 B3 B8 102.8(2) . . . . ?
B6 C1 B3 B8 66.5(3) . . . . ?
B4 C1 B3 B2 -143.6(2) . . . . ?
B5 C1 B3 B2 -106.9(3) . . . . ?
B6 C1 B3 B2 -36.3(2) . . . . ?
B7 B2 B3 C1 132.9(2) . . . . ?
B6 B2 B3 C1 32.5(2) . . . . ?
B11 B2 B3 C1 95.8(3) . . . . ?
C1 B2 B3 B7 -132.9(2) . . . . ?
B6 B2 B3 B7 -100.5(3) . . . . ?
B11 B2 B3 B7 -37.1(2) . . . . ?
C1 B2 B3 B4 -32.3(2) . . . . ?
B7 B2 B3 B4 100.6(2) . . . . ?
B6 B2 B3 B4 0.2(3) . . . . ?
B11 B2 B3 B4 63.5(3) . . . . ?
C1 B2 B3 B8 -96.0(2) . . . . ?
B7 B2 B3 B8 36.9(2) . . . . ?
B6 B2 B3 B8 -63.5(3) . . . . ?
B11 B2 B3 B8 -0.2(3) . . . . ?
B5 C1 B4 B3 -143.1(2) . . . . ?
B2 C1 B4 B3 -36.2(2) . . . . ?
B6 C1 B4 B3 -107.1(3) . . . . ?
B3 C1 B4 B9 102.8(2) . . . . ?
B5 C1 B4 B9 -40.3(2) . . . . ?
B2 C1 B4 B9 66.7(3) . . . . ?
B6 C1 B4 B9 -4.2(3) . . . . ?
B3 C1 B4 B8 40.7(2) . . . . ?
B5 C1 B4 B8 -102.4(2) . . . . ?
B2 C1 B4 B8 4.5(3) . . . . ?
B6 C1 B4 B8 -66.4(3) . . . . ?
B3 C1 B4 B5 143.1(2) . . . . ?
B2 C1 B4 B5 106.9(3) . . . . ?
B6 C1 B4 B5 36.0(2) . . . . ?
B7 B3 B4 C1 94.8(2) . . . . ?
B8 B3 B4 C1 133.2(2) . . . . ?
B2 B3 B4 C1 32.2(2) . . . . ?
C1 B3 B4 B9 -95.1(2) . . . . ?
B7 B3 B4 B9 -0.3(3) . . . . ?
B8 B3 B4 B9 38.1(2) . . . . ?
B2 B3 B4 B9 -63.0(3) . . . . ?
C1 B3 B4 B8 -133.2(2) . . . . ?
B7 B3 B4 B8 -38.4(2) . . . . ?
B2 B3 B4 B8 -101.0(3) . . . . ?
C1 B3 B4 B5 -32.4(2) . . . . ?
B7 B3 B4 B5 62.4(3) . . . . ?
B8 B3 B4 B5 100.8(2) . . . . ?
B2 B3 B4 B5 -0.2(3) . . . . ?
B3 C1 B5 B9 4.2(3) . . . . ?
B4 C1 B5 B9 40.5(2) . . . . ?
B2 C1 B5 B9 -67.1(3) . . . . ?
B6 C1 B5 B9 -102.9(2) . . . . ?
B3 C1 B5 B6 107.1(3) . . . . ?
B4 C1 B5 B6 143.5(2) . . . . ?
B2 C1 B5 B6 35.8(2) . . . . ?
B3 C1 B5 B10 67.0(3) . . . . ?
B4 C1 B5 B10 103.4(2) . . . . ?
B2 C1 B5 B10 -4.3(3) . . . . ?
B6 C1 B5 B10 -40.1(2) . . . . ?
B3 C1 B5 B4 -36.3(2) . . . . ?
B2 C1 B5 B4 -107.6(3) . . . . ?
B6 C1 B5 B4 -143.5(2) . . . . ?
B3 B4 B5 C1 32.5(2) . . . . ?
B9 B4 B5 C1 133.0(2) . . . . ?
B8 B4 B5 C1 96.0(2) . . . . ?
C1 B4 B5 B9 -133.0(2) . . . . ?
B3 B4 B5 B9 -100.5(2) . . . . ?
B8 B4 B5 B9 -37.0(2) . . . . ?
C1 B4 B5 B6 -32.3(2) . . . . ?
B3 B4 B5 B6 0.2(3) . . . . ?
B9 B4 B5 B6 100.7(2) . . . . ?
B8 B4 B5 B6 63.7(3) . . . . ?
C1 B4 B5 B10 -95.6(2) . . . . ?
B3 B4 B5 B10 -63.0(3) . . . . ?
B9 B4 B5 B10 37.5(2) . . . . ?
B8 B4 B5 B10 0.5(3) . . . . ?
B3 C1 B6 B10 -66.5(3) . . . . ?
B4 C1 B6 B10 4.2(3) . . . . ?
B5 C1 B6 B10 40.6(2) . . . . ?
B2 C1 B6 B10 -103.0(2) . . . . ?
B3 C1 B6 B11 -3.5(3) . . . . ?
B4 C1 B6 B11 67.2(3) . . . . ?
B5 C1 B6 B11 103.5(2) . . . . ?
B2 C1 B6 B11 -40.0(2) . . . . ?
B3 C1 B6 B5 -107.0(3) . . . . ?
B4 C1 B6 B5 -36.4(2) . . . . ?
B2 C1 B6 B5 -143.6(2) . . . . ?
B3 C1 B6 B2 36.5(2) . . . . ?
B4 C1 B6 B2 107.2(3) . . . . ?
B5 C1 B6 B2 143.6(2) . . . . ?
B9 B5 B6 C1 95.3(2) . . . . ?
B10 B5 B6 C1 133.7(2) . . . . ?
B4 B5 B6 C1 32.1(2) . . . . ?
C1 B5 B6 B10 -133.7(2) . . . . ?
B9 B5 B6 B10 -38.4(2) . . . . ?
B4 B5 B6 B10 -101.6(2) . . . . ?
C1 B5 B6 B11 -96.2(2) . . . . ?
B9 B5 B6 B11 -0.8(3) . . . . ?
B10 B5 B6 B11 37.5(2) . . . . ?
B4 B5 B6 B11 -64.0(3) . . . . ?
C1 B5 B6 B2 -32.2(2) . . . . ?
B9 B5 B6 B2 63.1(3) . . . . ?
B10 B5 B6 B2 101.5(3) . . . . ?
B4 B5 B6 B2 -0.1(3) . . . . ?
B7 B2 B6 C1 -95.4(2) . . . . ?
B11 B2 B6 C1 -134.3(2) . . . . ?
B3 B2 B6 C1 -32.3(2) . . . . ?
C1 B2 B6 B10 96.3(2) . . . . ?
B7 B2 B6 B10 0.9(3) . . . . ?
B11 B2 B6 B10 -37.9(2) . . . . ?
B3 B2 B6 B10 64.0(3) . . . . ?
C1 B2 B6 B11 134.3(2) . . . . ?
B7 B2 B6 B11 38.8(2) . . . . ?
B3 B2 B6 B11 102.0(3) . . . . ?
C1 B2 B6 B5 32.3(2) . . . . ?
B7 B2 B6 B5 -63.2(3) . . . . ?
B11 B2 B6 B5 -102.0(3) . . . . ?
B3 B2 B6 B5 0.0(3) . . . . ?
C1 B2 B7 O1_7 143.5(3) . . . . ?
B6 B2 B7 O1_7 -155.5(3) . . . . ?
B11 B2 B7 O1_7 -117.2(3) . . . . ?
B3 B2 B7 O1_7 103.7(3) . . . . ?
C1 B2 B7 B3 39.8(2) . . . . ?
B6 B2 B7 B3 100.7(3) . . . . ?
B11 B2 B7 B3 139.1(2) . . . . ?
C1 B2 B7 B12 -61.4(3) . . . . ?
B6 B2 B7 B12 -0.5(3) . . . . ?
B11 B2 B7 B12 37.9(2) . . . . ?
B3 B2 B7 B12 -101.2(2) . . . . ?
C1 B2 B7 B8 2.9(3) . . . . ?
B6 B2 B7 B8 63.8(3) . . . . ?
B11 B2 B7 B8 102.2(2) . . . . ?
B3 B2 B7 B8 -36.9(2) . . . . ?
C1 B2 B7 B11 -99.3(2) . . . . ?
B6 B2 B7 B11 -38.4(2) . . . . ?
B3 B2 B7 B11 -139.1(2) . . . . ?
C1 B3 B7 O1_7 -154.1(3) . . . . ?
B4 B3 B7 O1_7 144.9(3) . . . . ?
B8 B3 B7 O1_7 106.7(3) . . . . ?
B2 B3 B7 O1_7 -114.2(3) . . . . ?
C1 B3 B7 B2 -39.8(2) . . . . ?
B4 B3 B7 B2 -100.9(2) . . . . ?
B8 B3 B7 B2 -139.0(2) . . . . ?
C1 B3 B7 B12 61.3(3) . . . . ?
B4 B3 B7 B12 0.3(3) . . . . ?
B8 B3 B7 B12 -37.9(2) . . . . ?
B2 B3 B7 B12 101.1(2) . . . . ?
C1 B3 B7 B8 99.2(2) . . . . ?
B4 B3 B7 B8 38.2(2) . . . . ?
B2 B3 B7 B8 139.0(2) . . . . ?
C1 B3 B7 B11 -2.8(3) . . . . ?
B4 B3 B7 B11 -63.8(3) . . . . ?
B8 B3 B7 B11 -102.0(2) . . . . ?
B2 B3 B7 B11 37.1(2) . . . . ?
C1 B3 B8 B4 40.0(2) . . . . ?
B7 B3 B8 B4 137.3(2) . . . . ?
B2 B3 B8 B4 101.0(2) . . . . ?
C1 B3 B8 B9 2.1(3) . . . . ?
B7 B3 B8 B9 99.5(2) . . . . ?
B4 B3 B8 B9 -37.9(2) . . . . ?
B2 B3 B8 B9 63.1(3) . . . . ?
C1 B3 B8 B7 -97.3(2) . . . . ?
B4 B3 B8 B7 -137.3(2) . . . . ?
B2 B3 B8 B7 -36.4(2) . . . . ?
C1 B3 B8 B12 -60.2(3) . . . . ?
B7 B3 B8 B12 37.1(2) . . . . ?
B4 B3 B8 B12 -100.3(2) . . . . ?
B2 B3 B8 B12 0.7(3) . . . . ?
C1 B4 B8 B3 -39.9(2) . . . . ?
B9 B4 B8 B3 -137.4(2) . . . . ?
B5 B4 B8 B3 -100.7(2) . . . . ?
C1 B4 B8 B9 97.4(2) . . . . ?
B3 B4 B8 B9 137.4(2) . . . . ?
B5 B4 B8 B9 36.7(2) . . . . ?
C1 B4 B8 B7 -2.3(3) . . . . ?
B3 B4 B8 B7 37.6(2) . . . . ?
B9 B4 B8 B7 -99.7(2) . . . . ?
B5 B4 B8 B7 -63.1(3) . . . . ?
C1 B4 B8 B12 60.1(3) . . . . ?
B3 B4 B8 B12 100.0(2) . . . . ?
B9 B4 B8 B12 -37.3(2) . . . . ?
B5 B4 B8 B12 -0.6(3) . . . . ?
O1_7 B7 B8 B3 -106.0(3) . . . . ?
B2 B7 B8 B3 37.4(2) . . . . ?
B12 B7 B8 B3 137.9(2) . . . . ?
B11 B7 B8 B3 101.7(3) . . . . ?
O1_7 B7 B8 B4 -143.7(2) . . . . ?
B2 B7 B8 B4 -0.4(3) . . . . ?
B3 B7 B8 B4 -37.7(2) . . . . ?
B12 B7 B8 B4 100.2(2) . . . . ?
B11 B7 B8 B4 64.0(3) . . . . ?
O1_7 B7 B8 B9 153.4(2) . . . . ?
B2 B7 B8 B9 -63.2(3) . . . . ?
B3 B7 B8 B9 -100.6(2) . . . . ?
B12 B7 B8 B9 37.3(2) . . . . ?
B11 B7 B8 B9 1.1(3) . . . . ?
O1_7 B7 B8 B12 116.1(3) . . . . ?
B2 B7 B8 B12 -100.6(2) . . . . ?
B3 B7 B8 B12 -137.9(2) . . . . ?
B11 B7 B8 B12 -36.3(2) . . . . ?
C1 B5 B9 O1_9 -149.1(3) . . . . ?
B6 B5 B9 O1_9 149.8(3) . . . . ?
B10 B5 B9 O1_9 111.9(3) . . . . ?
B4 B5 B9 O1_9 -109.4(3) . . . . ?
C1 B5 B9 B12 61.8(3) . . . . ?
B6 B5 B9 B12 0.8(3) . . . . ?
B10 B5 B9 B12 -37.1(2) . . . . ?
B4 B5 B9 B12 101.5(2) . . . . ?
C1 B5 B9 B4 -39.7(2) . . . . ?
B6 B5 B9 B4 -100.7(2) . . . . ?
B10 B5 B9 B4 -138.6(2) . . . . ?
C1 B5 B9 B8 -2.5(3) . . . . ?
B6 B5 B9 B8 -63.6(3) . . . . ?
B10 B5 B9 B8 -101.5(2) . . . . ?
B4 B5 B9 B8 37.2(2) . . . . ?
C1 B5 B9 B10 99.0(2) . . . . ?
B6 B5 B9 B10 37.9(2) . . . . ?
B4 B5 B9 B10 138.6(2) . . . . ?
C1 B4 B9 O1_9 157.2(2) . . . . ?
B3 B4 B9 O1_9 -142.0(2) . . . . ?
B8 B4 B9 O1_9 -103.9(3) . . . . ?
B5 B4 B9 O1_9 117.5(3) . . . . ?
C1 B4 B9 B5 39.7(2) . . . . ?
B3 B4 B9 B5 100.6(2) . . . . ?
B8 B4 B9 B5 138.7(2) . . . . ?
C1 B4 B9 B12 -60.7(3) . . . . ?
B3 B4 B9 B12 0.2(3) . . . . ?
B8 B4 B9 B12 38.3(2) . . . . ?
B5 B4 B9 B12 -100.4(2) . . . . ?
C1 B4 B9 B8 -99.0(2) . . . . ?
B3 B4 B9 B8 -38.1(2) . . . . ?
B5 B4 B9 B8 -138.7(2) . . . . ?
C1 B4 B9 B10 2.5(3) . . . . ?
B3 B4 B9 B10 63.4(3) . . . . ?
B8 B4 B9 B10 101.4(2) . . . . ?
B5 B4 B9 B10 -37.2(2) . . . . ?
B3 B8 B9 O1_9 150.8(2) . . . . ?
B4 B8 B9 O1_9 113.1(3) . . . . ?
B7 B8 B9 O1_9 -146.7(2) . . . . ?
B12 B8 B9 O1_9 -109.3(3) . . . . ?
B3 B8 B9 B5 0.2(3) . . . . ?
B4 B8 B9 B5 -37.5(2) . . . . ?
B7 B8 B9 B5 62.7(3) . . . . ?
B12 B8 B9 B5 100.1(2) . . . . ?
B3 B8 B9 B12 -99.9(2) . . . . ?
B4 B8 B9 B12 -137.6(2) . . . . ?
B7 B8 B9 B12 -37.4(2) . . . . ?
B3 B8 B9 B4 37.8(2) . . . . ?
B7 B8 B9 B4 100.3(2) . . . . ?
B12 B8 B9 B4 137.6(2) . . . . ?
B3 B8 B9 B10 -63.6(3) . . . . ?
B4 B8 B9 B10 -101.4(2) . . . . ?
B7 B8 B9 B10 -1.1(3) . . . . ?
B12 B8 B9 B10 36.3(2) . . . . ?
C1 B6 B10 B12 60.3(3) . . . . ?
B11 B6 B10 B12 -38.7(2) . . . . ?
B5 B6 B10 B12 99.9(2) . . . . ?
B2 B6 B10 B12 -1.0(3) . . . . ?
C1 B6 B10 B5 -39.7(2) . . . . ?
B11 B6 B10 B5 -138.6(2) . . . . ?
B2 B6 B10 B5 -100.9(2) . . . . ?
C1 B6 B10 B11 99.0(2) . . . . ?
B5 B6 B10 B11 138.6(2) . . . . ?
B2 B6 B10 B11 37.7(2) . . . . ?
C1 B6 B10 B9 -2.2(3) . . . . ?
B11 B6 B10 B9 -101.2(2) . . . . ?
B5 B6 B10 B9 37.4(2) . . . . ?
B2 B6 B10 B9 -63.5(3) . . . . ?
C1 B5 B10 B6 39.6(2) . . . . ?
B9 B5 B10 B6 137.4(2) . . . . ?
B4 B5 B10 B6 100.3(2) . . . . ?
C1 B5 B10 B12 -60.9(3) . . . . ?
B9 B5 B10 B12 36.9(2) . . . . ?
B6 B5 B10 B12 -100.5(2) . . . . ?
B4 B5 B10 B12 -0.1(3) . . . . ?
C1 B5 B10 B11 2.7(3) . . . . ?
B9 B5 B10 B11 100.5(2) . . . . ?
B6 B5 B10 B11 -36.9(2) . . . . ?
B4 B5 B10 B11 63.4(3) . . . . ?
C1 B5 B10 B9 -97.8(2) . . . . ?
B6 B5 B10 B9 -137.4(2) . . . . ?
B4 B5 B10 B9 -37.1(2) . . . . ?
O1_9 B9 B10 B6 -154.1(3) . . . . ?
B5 B9 B10 B6 -37.7(2) . . . . ?
B12 B9 B10 B6 100.4(2) . . . . ?
B4 B9 B10 B6 -0.2(3) . . . . ?
B8 B9 B10 B6 63.6(3) . . . . ?
O1_9 B9 B10 B12 105.5(3) . . . . ?
B5 B9 B10 B12 -138.1(2) . . . . ?
B4 B9 B10 B12 -100.6(2) . . . . ?
B8 B9 B10 B12 -36.8(2) . . . . ?
O1_9 B9 B10 B5 -116.4(3) . . . . ?
B12 B9 B10 B5 138.1(2) . . . . ?
B4 B9 B10 B5 37.6(2) . . . . ?
B8 B9 B10 B5 101.3(2) . . . . ?
O1_9 B9 B10 B11 142.9(3) . . . . ?
B5 B9 B10 B11 -100.6(2) . . . . ?
B12 B9 B10 B11 37.5(2) . . . . ?
B4 B9 B10 B11 -63.1(3) . . . . ?
B8 B9 B10 B11 0.7(3) . . . . ?
C1 B6 B11 B2 39.2(2) . . . . ?
B10 B6 B11 B2 138.0(2) . . . . ?
B5 B6 B11 B2 100.6(2) . . . . ?
C1 B6 B11 B10 -98.9(2) . . . . ?
B5 B6 B11 B10 -37.5(2) . . . . ?
B2 B6 B11 B10 -138.0(2) . . . . ?
C1 B6 B11 B12 -60.8(3) . . . . ?
B10 B6 B11 B12 38.0(2) . . . . ?
B5 B6 B11 B12 0.6(3) . . . . ?
B2 B6 B11 B12 -100.0(2) . . . . ?
C1 B6 B11 B7 1.4(3) . . . . ?
B10 B6 B11 B7 100.3(2) . . . . ?
B5 B6 B11 B7 62.8(3) . . . . ?
B2 B6 B11 B7 -37.8(2) . . . . ?
C1 B2 B11 B6 -39.2(2) . . . . ?
B7 B2 B11 B6 -136.8(2) . . . . ?
B3 B2 B11 B6 -100.0(3) . . . . ?
C1 B2 B11 B10 -1.9(3) . . . . ?
B7 B2 B11 B10 -99.5(2) . . . . ?
B6 B2 B11 B10 37.2(2) . . . . ?
B3 B2 B11 B10 -62.8(3) . . . . ?
C1 B2 B11 B12 60.5(3) . . . . ?
B7 B2 B11 B12 -37.1(2) . . . . ?
B6 B2 B11 B12 99.6(2) . . . . ?
B3 B2 B11 B12 -0.4(3) . . . . ?
C1 B2 B11 B7 97.6(2) . . . . ?
B6 B2 B11 B7 136.8(2) . . . . ?
B3 B2 B11 B7 36.7(2) . . . . ?
B12 B10 B11 B6 136.6(2) . . . . ?
B5 B10 B11 B6 36.9(2) . . . . ?
B9 B10 B11 B6 99.5(2) . . . . ?
B6 B10 B11 B2 -37.4(2) . . . . ?
B12 B10 B11 B2 99.2(2) . . . . ?
B5 B10 B11 B2 -0.5(3) . . . . ?
B9 B10 B11 B2 62.1(3) . . . . ?
B6 B10 B11 B12 -136.6(2) . . . . ?
B5 B10 B11 B12 -99.6(2) . . . . ?
B9 B10 B11 B12 -37.1(2) . . . . ?
B6 B10 B11 B7 -99.5(2) . . . . ?
B12 B10 B11 B7 37.1(2) . . . . ?
B5 B10 B11 B7 -62.6(3) . . . . ?
B9 B10 B11 B7 0.0(3) . . . . ?
O1_7 B7 B11 B6 148.2(3) . . . . ?
B2 B7 B11 B6 38.2(2) . . . . ?
B3 B7 B11 B6 0.9(3) . . . . ?
B12 B7 B11 B6 -99.5(2) . . . . ?
B8 B7 B11 B6 -63.2(3) . . . . ?
O1_7 B7 B11 B2 109.9(3) . . . . ?
B3 B7 B11 B2 -37.4(2) . . . . ?
B12 B7 B11 B2 -137.8(2) . . . . ?
B8 B7 B11 B2 -101.4(3) . . . . ?
O1_7 B7 B11 B10 -149.3(3) . . . . ?
B2 B7 B11 B10 100.7(3) . . . . ?
B3 B7 B11 B10 63.4(3) . . . . ?
B12 B7 B11 B10 -37.0(2) . . . . ?
B8 B7 B11 B10 -0.7(3) . . . . ?
O1_7 B7 B11 B12 -112.3(3) . . . . ?
B2 B7 B11 B12 137.8(2) . . . . ?
B3 B7 B11 B12 100.4(2) . . . . ?
B8 B7 B11 B12 36.4(2) . . . . ?
O1_9 B9 B12 O1_12 1.9(4) . . . . ?
B5 B9 B12 O1_12 154.0(2) . . . . ?
B4 B9 B12 O1_12 -141.7(2) . . . . ?
B8 B9 B12 O1_12 -103.8(3) . . . . ?
B10 B9 B12 O1_12 116.7(3) . . . . ?
O1_9 B9 B12 B10 -114.8(3) . . . . ?
B5 B9 B12 B10 37.3(2) . . . . ?
B4 B9 B12 B10 101.6(2) . . . . ?
B8 B9 B12 B10 139.5(2) . . . . ?
O1_9 B9 B12 B7 143.6(2) . . . . ?
B5 B9 B12 B7 -64.3(3) . . . . ?
B4 B9 B12 B7 0.0(3) . . . . ?
B8 B9 B12 B7 37.9(2) . . . . ?
B10 B9 B12 B7 -101.6(2) . . . . ?
O1_9 B9 B12 B11 -152.6(2) . . . . ?
B5 B9 B12 B11 -0.4(3) . . . . ?
B4 B9 B12 B11 63.8(3) . . . . ?
B8 B9 B12 B11 101.7(2) . . . . ?
B10 B9 B12 B11 -37.8(2) . . . . ?
O1_9 B9 B12 B8 105.7(3) . . . . ?
B5 B9 B12 B8 -102.2(2) . . . . ?
B4 B9 B12 B8 -37.9(2) . . . . ?
B10 B9 B12 B8 -139.5(2) . . . . ?
B6 B10 B12 O1_12 154.5(3) . . . . ?
B5 B10 B12 O1_12 -142.6(3) . . . . ?
B11 B10 B12 O1_12 116.1(3) . . . . ?
B9 B10 B12 O1_12 -105.7(3) . . . . ?
B6 B10 B12 B9 -99.8(2) . . . . ?
B5 B10 B12 B9 -36.8(2) . . . . ?
B11 B10 B12 B9 -138.2(2) . . . . ?
B6 B10 B12 B7 0.7(3) . . . . ?
B5 B10 B12 B7 63.6(3) . . . . ?
B11 B10 B12 B7 -37.8(2) . . . . ?
B9 B10 B12 B7 100.4(2) . . . . ?
B6 B10 B12 B11 38.4(2) . . . . ?
B5 B10 B12 B11 101.4(2) . . . . ?
B9 B10 B12 B11 138.2(2) . . . . ?
B6 B10 B12 B8 -63.2(3) . . . . ?
B5 B10 B12 B8 -0.3(3) . . . . ?
B11 B10 B12 B8 -101.7(2) . . . . ?
B9 B10 B12 B8 36.6(2) . . . . ?
O1_7 B7 B12 O1_12 -0.7(4) . . . . ?
B2 B7 B12 O1_12 -155.2(2) . . . . ?
B3 B7 B12 O1_12 140.2(3) . . . . ?
B8 B7 B12 O1_12 102.6(3) . . . . ?
B11 B7 B12 O1_12 -117.3(3) . . . . ?
O1_7 B7 B12 B9 -141.1(3) . . . . ?
B2 B7 B12 B9 64.4(3) . . . . ?
B3 B7 B12 B9 -0.2(3) . . . . ?
B8 B7 B12 B9 -37.8(2) . . . . ?
B11 B7 B12 B9 102.3(2) . . . . ?
O1_7 B7 B12 B10 154.4(3) . . . . ?
B2 B7 B12 B10 -0.1(3) . . . . ?
B3 B7 B12 B10 -64.6(3) . . . . ?
B8 B7 B12 B10 -102.3(2) . . . . ?
B11 B7 B12 B10 37.8(2) . . . . ?
O1_7 B7 B12 B11 116.6(3) . . . . ?
B2 B7 B12 B11 -37.9(2) . . . . ?
B3 B7 B12 B11 -102.5(3) . . . . ?
B8 B7 B12 B11 -140.1(2) . . . . ?
O1_7 B7 B12 B8 -103.3(3) . . . . ?
B2 B7 B12 B8 102.2(2) . . . . ?
B3 B7 B12 B8 37.6(2) . . . . ?
B11 B7 B12 B8 140.1(2) . . . . ?
B6 B11 B12 O1_12 -151.8(3) . . . . ?
B2 B11 B12 O1_12 145.3(3) . . . . ?
B10 B11 B12 O1_12 -113.7(3) . . . . ?
B7 B11 B12 O1_12 108.4(3) . . . . ?
B6 B11 B12 B9 -0.1(3) . . . . ?
B2 B11 B12 B9 -63.0(3) . . . . ?
B10 B11 B12 B9 38.1(2) . . . . ?
B7 B11 B12 B9 -99.9(2) . . . . ?
B6 B11 B12 B10 -38.1(2) . . . . ?
B2 B11 B12 B10 -101.0(2) . . . . ?
B7 B11 B12 B10 -138.0(2) . . . . ?
B6 B11 B12 B7 99.8(2) . . . . ?
B2 B11 B12 B7 36.9(2) . . . . ?
B10 B11 B12 B7 138.0(2) . . . . ?
B6 B11 B12 B8 63.7(3) . . . . ?
B2 B11 B12 B8 0.9(3) . . . . ?
B10 B11 B12 B8 101.9(2) . . . . ?
B7 B11 B12 B8 -36.1(2) . . . . ?
B3 B8 B12 O1_12 -150.1(2) . . . . ?
B4 B8 B12 O1_12 147.2(2) . . . . ?
B9 B8 B12 O1_12 109.6(3) . . . . ?
B7 B8 B12 O1_12 -112.9(3) . . . . ?
B3 B8 B12 B9 100.4(2) . . . . ?
B4 B8 B12 B9 37.6(2) . . . . ?
B7 B8 B12 B9 137.5(2) . . . . ?
B3 B8 B12 B10 63.3(3) . . . . ?
B4 B8 B12 B10 0.6(3) . . . . ?
B9 B8 B12 B10 -37.0(2) . . . . ?
B7 B8 B12 B10 100.5(2) . . . . ?
B3 B8 B12 B7 -37.1(2) . . . . ?
B4 B8 B12 B7 -99.9(2) . . . . ?
B9 B8 B12 B7 -137.5(2) . . . . ?
B3 B8 B12 B11 -1.0(3) . . . . ?
B4 B8 B12 B11 -63.8(3) . . . . ?
B9 B8 B12 B11 -101.3(2) . . . . ?
B7 B8 B12 B11 36.2(2) . . . . ?
B2 B7 O1_7 S1_7 105.2(3) . . . . ?
B3 B7 O1_7 S1_7 175.7(2) . . . . ?
B12 B7 O1_7 S1_7 -45.9(4) . . . . ?
B8 B7 O1_7 S1_7 -116.7(3) . . . . ?
B11 B7 O1_7 S1_7 30.2(5) . . . . ?
Cs1 O2_7 S1_7 O3_7 25.2(3) 1_554 . . . ?
Cs1 O2_7 S1_7 O1_7 -108.1(2) 1_554 . . . ?
Cs1 O2_7 S1_7 C1_7 146.9(2) 1_554 . . . ?
Cs1 O3_7 S1_7 O2_7 32.0(5) 3_666 . . . ?
Cs1 O3_7 S1_7 O1_7 164.2(3) 3_666 . . . ?
Cs1 O3_7 S1_7 C1_7 -89.1(4) 3_666 . . . ?
B7 O1_7 S1_7 O2_7 115.9(3) . . . . ?
B7 O1_7 S1_7 O3_7 -20.9(3) . . . . ?
B7 O1_7 S1_7 C1_7 -133.6(3) . . . . ?
O2_7 S1_7 C1_7 F1_7 -71.1(3) . . . . ?
O3_7 S1_7 C1_7 F1_7 58.2(3) . . . . ?
O1_7 S1_7 C1_7 F1_7 175.1(3) . . . . ?
O2_7 S1_7 C1_7 F2_7 170.3(2) . . . . ?
O3_7 S1_7 C1_7 F2_7 -60.3(3) . . . . ?
O1_7 S1_7 C1_7 F2_7 56.6(3) . . . . ?
O2_7 S1_7 C1_7 F3_7 50.5(3) . . . . ?
O3_7 S1_7 C1_7 F3_7 179.9(2) . . . . ?
O1_7 S1_7 C1_7 F3_7 -63.2(3) . . . . ?
B5 B9 O1_9 S1_9 -21.4(4) . . . . ?
B12 B9 O1_9 S1_9 124.8(2) . . . . ?
B4 B9 O1_9 S1_9 -96.7(3) . . . . ?
B8 B9 O1_9 S1_9 -165.99(19) . . . . ?
B10 B9 O1_9 S1_9 54.1(4) . . . . ?
Cs1 O2_9 S1_9 O3_9 125.2(7) . . . . ?
Cs1 O2_9 S1_9 O1_9 -5.7(7) . . . . ?
Cs1 O2_9 S1_9 C1_9 -115.4(7) . . . . ?
B9 O1_9 S1_9 O3_9 -151.1(2) . . . . ?
B9 O1_9 S1_9 O2_9 -14.6(3) . . . . ?
B9 O1_9 S1_9 C1_9 98.0(3) . . . . ?
O3_9 S1_9 C1_9 F2_9 -56.1(3) . . . . ?
O2_9 S1_9 C1_9 F2_9 175.0(2) . . . . ?
O1_9 S1_9 C1_9 F2_9 57.6(2) . . . . ?
O3_9 S1_9 C1_9 F1_9 64.0(3) . . . . ?
O2_9 S1_9 C1_9 F1_9 -65.0(3) . . . . ?
O1_9 S1_9 C1_9 F1_9 177.7(2) . . . . ?
O3_9 S1_9 C1_9 F3_9 -175.9(2) . . . . ?
O2_9 S1_9 C1_9 F3_9 55.1(3) . . . . ?
O1_9 S1_9 C1_9 F3_9 -62.2(3) . . . . ?
B9 B12 O1_12 S1_12 -115.6(2) . . . . ?
B10 B12 O1_12 S1_12 -42.8(4) . . . . ?
B7 B12 O1_12 S1_12 108.0(3) . . . . ?
B11 B12 O1_12 S1_12 33.8(4) . . . . ?
B8 B12 O1_12 S1_12 176.63(18) . . . . ?
Cs1 O3_12 S1_12 O2_12 -121.7(2) 1_554 . . . ?
Cs1 O3_12 S1_12 O1_12 10.1(3) 1_554 . . . ?
Cs1 O3_12 S1_12 C1_12 118.4(2) 1_554 . . . ?
Cs1 O3_12 S1_12 Cs1 -109.2(2) 1_554 . . 3_666 ?
Cs1 O2_12 S1_12 O3_12 18.16(19) 3_666 . . . ?
Cs1 O2_12 S1_12 O1_12 -111.45(12) 3_666 . . . ?
Cs1 O2_12 S1_12 C1_12 137.88(13) 3_666 . . . ?
B12 O1_12 S1_12 O3_12 -149.3(2) . . . . ?
B12 O1_12 S1_12 O2_12 -13.6(3) . . . . ?
B12 O1_12 S1_12 C1_12 99.7(3) . . . . ?
B12 O1_12 S1_12 Cs1 -61.1(2) . . . 3_666 ?
O3_12 S1_12 C1_12 F1_12 64.6(2) . . . . ?
O2_12 S1_12 C1_12 F1_12 -64.4(2) . . . . ?
O1_12 S1_12 C1_12 F1_12 177.3(2) . . . . ?
Cs1 S1_12 C1_12 F1_12 -25.5(3) 3_666 . . . ?
O3_12 S1_12 C1_12 F3_12 -175.4(2) . . . . ?
O2_12 S1_12 C1_12 F3_12 55.6(2) . . . . ?
O1_12 S1_12 C1_12 F3_12 -62.7(2) . . . . ?
Cs1 S1_12 C1_12 F3_12 94.5(2) 3_666 . . . ?
O3_12 S1_12 C1_12 F2_12 -54.9(3) . . . . ?
O2_12 S1_12 C1_12 F2_12 176.1(2) . . . . ?
O1_12 S1_12 C1_12 F2_12 57.8(2) . . . . ?
Cs1 S1_12 C1_12 F2_12 -145.00(17) 3_666 . . . ?
F1_12 C1_12 F2_12 Cs1 72.3(3) . . . 4_565 ?
F3_12 C1_12 F2_12 Cs1 -46.2(3) . . . 4_565 ?
S1_12 C1_12 F2_12 Cs1 -168.21(11) . . . 4_565 ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_Cs_CHB11H5Br5OSO2CF3
_database_code_depnum_ccdc_archive 'CCDC 1060342'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.94(C2 H6 B11 Br5 Cs F3 O3 S), 0.06(C2 H5 B11 Br6 Cs F3 O3 S)'
_chemical_formula_sum            'C2 H5.94 B11 Br5.06 Cs F3 O3 S'
_chemical_formula_weight         823.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   11.355(2)
_cell_length_b                   27.735(6)
_cell_length_c                   13.353(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4205.4(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9640
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.87

_exptl_crystal_description       Sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    11.500
_shelx_estimated_absorpt_T_min   0.207
_shelx_estimated_absorpt_T_max   0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2886
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45860
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.468
_diffrn_reflns_theta_max         27.682
_diffrn_reflns_theta_full        25.242
_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             4915
_reflns_number_gt                3636
_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       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_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)+(0.0620P)²+7.8813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4915
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT434_Cs_CHB11H5Br5OSO2CF3 
;
PROBLEM: Short Inter HL..HL Contact  Br7    ..  Br2     .       2.87 Ang.  
RESPONSE: The Br2 atom is from a small (6%) component of co-crystallized
hexabrominated carborane, so there may be errors regarding its position in
space.
;
_vrf_PLAT411_Cs_CHB11H5Br5OSO2CF3 
;
PROBLEM: Short Inter H...H Contact  H3     ..  H3      ..       1.99 Ang.  
RESPONSE: The hydrogen atoms are a part of a rigid body in limited space, and
are placed according to idealized geometry. Their true positions are not known,
and these intermolecular H..H distances are not considered accurate.
;
# end Validation Reply Form

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
Cs1 Cs 0.0000 0.50895(2) 0.7500 0.02143(14) Uani 1 2 d S T P . .
S1 S 0.00931(11) 0.39460(6) 0.51244(11) 0.0187(3) Uani 1 1 d . . . . .
O1 O 0.1263(3) 0.36816(15) 0.5192(3) 0.0245(9) Uani 1 1 d . . . . .
C1 C 0.5314(6) 0.3875(3) 0.4884(5) 0.0398(19) Uani 1 1 d . . . . .
H1 H 0.6163 0.3904 0.4824 0.048 Uiso 1 1 calc R U . . .
Cs2 Cs 0.0000 0.69858(2) 0.7500 0.03251(16) Uani 1 2 d S T P . .
B2 B 0.4765(6) 0.3329(3) 0.5113(5) 0.0324(19) Uani 1 1 d . . . . .
H2 H 0.5305 0.2994 0.5206 0.039 Uiso 0.942(3) 1 calc R U P A -1
Br2 Br 0.5842(9) 0.2867(4) 0.5163(9) 0.033(4) Uani 0.058(3) 1 d . . P A -2
O2 O -0.0223(4) 0.40456(16) 0.4114(3) 0.0300(10) Uani 1 1 d . . . . .
C2 C -0.0813(5) 0.3436(2) 0.5514(5) 0.0281(14) Uani 1 1 d . . . . .
F5 F -0.0515(3) 0.32837(15) 0.6407(3) 0.0417(10) Uani 1 1 d . . . . .
B5 B 0.4590(7) 0.4338(3) 0.5432(6) 0.0354(19) Uani 1 1 d . . . . .
H5 H 0.5012 0.4673 0.5735 0.042 Uiso 1 1 calc R U . . .
F4 F -0.1926(3) 0.35738(17) 0.5529(3) 0.0463(11) Uani 1 1 d . . . . .
B4 B 0.4482(6) 0.4239(4) 0.4125(6) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.4828 0.4506 0.3569 0.051 Uiso 1 1 calc R U . . .
O3 O -0.0033(3) 0.43085(17) 0.5863(3) 0.0317(11) Uani 1 1 d . . . . .
B3 B 0.4597(6) 0.3595(4) 0.3930(5) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.5019 0.3439 0.3245 0.053 Uiso 1 1 calc R U . . .
F6 F -0.0696(4) 0.30796(15) 0.4861(3) 0.0440(11) Uani 1 1 d . . . . .
B6 B 0.4768(6) 0.3774(3) 0.6034(5) 0.0260(16) Uani 1 1 d . . . . .
H6 H 0.5308 0.3737 0.6732 0.031 Uiso 1 1 calc R U . . .
Br7 Br 0.26223(7) 0.27444(3) 0.39867(6) 0.0508(3) Uani 1 1 d . . . . .
B7 B 0.3381(6) 0.3323(3) 0.4510(5) 0.0262(16) Uani 1 1 d . . . . .
Br8 Br 0.23375(5) 0.39546(3) 0.26334(4) 0.03097(18) Uani 1 1 d . . . . .
B8 B 0.3204(6) 0.3890(3) 0.3900(5) 0.0263(16) Uani 1 1 d . . . . .
Br9 Br 0.22643(6) 0.49400(2) 0.46893(5) 0.03574(19) Uani 1 1 d . . . . .
B9 B 0.3195(6) 0.4350(3) 0.4838(5) 0.0291(18) Uani 1 1 d . . . . .
Br10 Br 0.26898(6) 0.43290(3) 0.72498(5) 0.0386(2) Uani 1 1 d . . . . .
B10 B 0.3373(6) 0.4061(3) 0.6027(5) 0.0212(14) Uani 1 1 d . . . . .
Br11 Br 0.28675(6) 0.29687(3) 0.67933(5) 0.03334(18) Uani 1 1 d . . . . .
B11 B 0.3489(5) 0.3431(3) 0.5828(5) 0.0202(14) Uani 1 1 d . . . . .
B12 B 0.2507(5) 0.3784(2) 0.5074(5) 0.0154(12) 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
Cs1 O3 3.078(4) 3_556 ?
Cs1 O3 3.078(4) . ?
Cs1 O2 3.234(4) 7_566 ?
Cs1 O2 3.234(4) 5_566 ?
Cs1 Br10 3.7268(9) . ?
Cs1 Br10 3.7269(9) 3_556 ?
Cs1 Br8 3.7559(9) 7_566 ?
Cs1 Br8 3.7559(9) 5_566 ?
Cs1 Br9 3.8941(8) 5_566 ?
Cs1 Br9 3.8941(8) 7_566 ?
Cs1 Cs2 5.2595(14) . ?
S1 O3 1.416(5) . ?
S1 O2 1.423(4) . ?
S1 O1 1.520(4) . ?
S1 C2 1.824(6) . ?
O1 B12 1.450(7) . ?
C1 B2 1.666(12) . ?
C1 B6 1.679(9) . ?
C1 B5 1.691(12) . ?
C1 B3 1.700(11) . ?
C1 B4 1.715(10) . ?
Cs2 F6 3.255(4) 5_566 ?
Cs2 F6 3.255(4) 7_566 ?
Cs2 O2 3.591(5) 5_566 ?
Cs2 O2 3.591(5) 7_566 ?
Cs2 Br7 3.6561(9) 7_566 ?
Cs2 Br7 3.6561(9) 5_566 ?
Cs2 Br8 3.7255(10) 5_566 ?
Cs2 Br8 3.7255(10) 7_566 ?
Cs2 Br11 3.7663(9) 8_665 ?
Cs2 Br11 3.7663(9) 6_567 ?
B2 B6 1.742(11) . ?
B2 B3 1.754(10) . ?
B2 B11 1.758(9) . ?
B2 B7 1.765(9) . ?
B2 Br2 1.774(14) . ?
Br2 Cs2 4.077(12) 6_657 ?
O2 Cs1 3.234(4) 5_566 ?
O2 Cs2 3.591(5) 5_566 ?
C2 F5 1.309(7) . ?
C2 F4 1.321(7) . ?
C2 F6 1.325(8) . ?
B5 B10 1.770(10) . ?
B5 B6 1.770(11) . ?
B5 B4 1.772(11) . ?
B5 B9 1.772(10) . ?
B4 B9 1.771(11) . ?
B4 B8 1.771(11) . ?
B4 B3 1.810(15) . ?
B3 B7 1.753(11) . ?
B3 B8 1.781(10) . ?
F6 Cs2 3.255(4) 5_566 ?
B6 B11 1.759(9) . ?
B6 B10 1.772(9) . ?
Br7 B7 1.951(8) . ?
Br7 Cs2 3.6561(9) 5_566 ?
B7 B8 1.781(11) . ?
B7 B12 1.786(9) . ?
B7 B11 1.790(9) . ?
Br8 B8 1.964(7) . ?
Br8 Cs2 3.7256(10) 5_566 ?
Br8 Cs1 3.7559(9) 5_566 ?
B8 B12 1.780(9) . ?
B8 B9 1.789(11) . ?
Br9 B9 1.958(8) . ?
Br9 Cs1 3.8941(8) 5_566 ?
B9 B12 1.781(10) . ?
B9 B10 1.791(9) . ?
Br10 B10 1.955(7) . ?
B10 B11 1.771(10) . ?
B10 B12 1.782(9) . ?
Br11 B11 1.950(7) . ?
Br11 Cs2 3.7663(9) 6_657 ?
B11 B12 1.794(9) . ?

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
O3 Cs1 O3 90.53(18) 3_556 . ?
O3 Cs1 O2 92.85(12) 3_556 7_566 ?
O3 Cs1 O2 173.83(11) . 7_566 ?
O3 Cs1 O2 173.83(11) 3_556 5_566 ?
O3 Cs1 O2 92.85(12) . 5_566 ?
O2 Cs1 O2 84.26(16) 7_566 5_566 ?
O3 Cs1 Br10 69.83(8) 3_556 . ?
O3 Cs1 Br10 63.14(8) . . ?
O2 Cs1 Br10 122.93(7) 7_566 . ?
O2 Cs1 Br10 107.21(8) 5_566 . ?
O3 Cs1 Br10 63.14(8) 3_556 3_556 ?
O3 Cs1 Br10 69.83(8) . 3_556 ?
O2 Cs1 Br10 107.21(8) 7_566 3_556 ?
O2 Cs1 Br10 122.93(7) 5_566 3_556 ?
Br10 Cs1 Br10 111.06(3) . 3_556 ?
O3 Cs1 Br8 117.03(8) 3_556 7_566 ?
O3 Cs1 Br8 122.63(8) . 7_566 ?
O2 Cs1 Br8 60.01(8) 7_566 7_566 ?
O2 Cs1 Br8 56.82(7) 5_566 7_566 ?
Br10 Cs1 Br8 79.90(2) . 7_566 ?
Br10 Cs1 Br8 167.02(2) 3_556 7_566 ?
O3 Cs1 Br8 122.63(8) 3_556 5_566 ?
O3 Cs1 Br8 117.03(8) . 5_566 ?
O2 Cs1 Br8 56.82(7) 7_566 5_566 ?
O2 Cs1 Br8 60.01(8) 5_566 5_566 ?
Br10 Cs1 Br8 167.02(2) . 5_566 ?
Br10 Cs1 Br8 79.90(2) 3_556 5_566 ?
Br8 Cs1 Br8 90.19(3) 7_566 5_566 ?
O3 Cs1 Br9 121.78(8) 3_556 5_566 ?
O3 Cs1 Br9 56.21(8) . 5_566 ?
O2 Cs1 Br9 117.66(7) 7_566 5_566 ?
O2 Cs1 Br9 64.35(7) 5_566 5_566 ?
Br10 Cs1 Br9 117.51(2) . 5_566 ?
Br10 Cs1 Br9 60.941(17) 3_556 5_566 ?
Br8 Cs1 Br9 121.135(18) 7_566 5_566 ?
Br8 Cs1 Br9 60.834(17) 5_566 5_566 ?
O3 Cs1 Br9 56.21(8) 3_556 7_566 ?
O3 Cs1 Br9 121.77(8) . 7_566 ?
O2 Cs1 Br9 64.35(7) 7_566 7_566 ?
O2 Cs1 Br9 117.66(7) 5_566 7_566 ?
Br10 Cs1 Br9 60.941(17) . 7_566 ?
Br10 Cs1 Br9 117.51(2) 3_556 7_566 ?
Br8 Cs1 Br9 60.834(17) 7_566 7_566 ?
Br8 Cs1 Br9 121.135(18) 5_566 7_566 ?
Br9 Cs1 Br9 177.59(3) 5_566 7_566 ?
O3 Cs1 Cs2 134.73(9) 3_556 . ?
O3 Cs1 Cs2 134.74(9) . . ?
O2 Cs1 Cs2 42.13(8) 7_566 . ?
O2 Cs1 Cs2 42.13(8) 5_566 . ?
Br10 Cs1 Cs2 124.470(17) . . ?
Br10 Cs1 Cs2 124.470(17) 3_556 . ?
Br8 Cs1 Cs2 45.096(15) 7_566 . ?
Br8 Cs1 Cs2 45.096(15) 5_566 . ?
Br9 Cs1 Cs2 91.206(13) 5_566 . ?
Br9 Cs1 Cs2 91.206(13) 7_566 . ?
O3 S1 O2 119.8(3) . . ?
O3 S1 O1 113.0(3) . . ?
O2 S1 O1 111.7(2) . . ?
O3 S1 C2 107.1(3) . . ?
O2 S1 C2 106.2(3) . . ?
O1 S1 C2 95.8(3) . . ?
B12 O1 S1 138.6(4) . . ?
B2 C1 B6 62.8(4) . . ?
B2 C1 B5 115.4(5) . . ?
B6 C1 B5 63.4(4) . . ?
B2 C1 B3 62.8(5) . . ?
B6 C1 B3 115.6(5) . . ?
B5 C1 B3 116.0(5) . . ?
B2 C1 B4 115.9(5) . . ?
B6 C1 B4 115.8(5) . . ?
B5 C1 B4 62.7(5) . . ?
B3 C1 B4 64.0(5) . . ?
F6 Cs2 F6 173.61(14) 5_566 7_566 ?
F6 Cs2 O2 50.00(10) 5_566 5_566 ?
F6 Cs2 O2 123.64(10) 7_566 5_566 ?
F6 Cs2 O2 123.64(10) 5_566 7_566 ?
F6 Cs2 O2 50.00(10) 7_566 7_566 ?
O2 Cs2 O2 74.36(14) 5_566 7_566 ?
F6 Cs2 Br7 109.85(7) 5_566 7_566 ?
F6 Cs2 Br7 71.54(8) 7_566 7_566 ?
O2 Cs2 Br7 115.56(7) 5_566 7_566 ?
O2 Cs2 Br7 83.95(7) 7_566 7_566 ?
F6 Cs2 Br7 71.54(8) 5_566 5_566 ?
F6 Cs2 Br7 109.85(7) 7_566 5_566 ?
O2 Cs2 Br7 83.95(7) 5_566 5_566 ?
O2 Cs2 Br7 115.56(7) 7_566 5_566 ?
Br7 Cs2 Br7 156.39(3) 7_566 5_566 ?
F6 Cs2 Br8 95.03(7) 5_566 5_566 ?
F6 Cs2 Br8 80.46(8) 7_566 5_566 ?
O2 Cs2 Br8 57.57(7) 5_566 5_566 ?
O2 Cs2 Br8 54.60(7) 7_566 5_566 ?
Br7 Cs2 Br8 138.54(2) 7_566 5_566 ?
Br7 Cs2 Br8 62.42(2) 5_566 5_566 ?
F6 Cs2 Br8 80.46(8) 5_566 7_566 ?
F6 Cs2 Br8 95.03(7) 7_566 7_566 ?
O2 Cs2 Br8 54.60(7) 5_566 7_566 ?
O2 Cs2 Br8 57.57(7) 7_566 7_566 ?
Br7 Cs2 Br8 62.42(2) 7_566 7_566 ?
Br7 Cs2 Br8 138.54(2) 5_566 7_566 ?
Br8 Cs2 Br8 91.13(3) 5_566 7_566 ?
F6 Cs2 Br11 69.00(7) 5_566 8_665 ?
F6 Cs2 Br11 116.05(8) 7_566 8_665 ?
O2 Cs2 Br11 112.40(7) 5_566 8_665 ?
O2 Cs2 Br11 140.57(7) 7_566 8_665 ?
Br7 Cs2 Br11 57.612(18) 7_566 8_665 ?
Br7 Cs2 Br11 103.85(2) 5_566 8_665 ?
Br8 Cs2 Br11 162.324(14) 5_566 8_665 ?
Br8 Cs2 Br11 93.48(2) 7_566 8_665 ?
F6 Cs2 Br11 116.05(8) 5_566 6_567 ?
F6 Cs2 Br11 69.00(7) 7_566 6_567 ?
O2 Cs2 Br11 140.57(7) 5_566 6_567 ?
O2 Cs2 Br11 112.40(7) 7_566 6_567 ?
Br7 Cs2 Br11 103.85(2) 7_566 6_567 ?
Br7 Cs2 Br11 57.612(18) 5_566 6_567 ?
Br8 Cs2 Br11 93.48(2) 5_566 6_567 ?
Br8 Cs2 Br11 162.324(14) 7_566 6_567 ?
Br11 Cs2 Br11 87.26(3) 8_665 6_567 ?
F6 Cs2 Cs1 86.80(7) 5_566 . ?
F6 Cs2 Cs1 86.80(7) 7_566 . ?
O2 Cs2 Cs1 37.18(7) 5_566 . ?
O2 Cs2 Cs1 37.18(7) 7_566 . ?
Br7 Cs2 Cs1 101.806(16) 7_566 . ?
Br7 Cs2 Cs1 101.806(17) 5_566 . ?
Br8 Cs2 Cs1 45.567(15) 5_566 . ?
Br8 Cs2 Cs1 45.567(15) 7_566 . ?
Br11 Cs2 Cs1 136.370(15) 8_665 . ?
Br11 Cs2 Cs1 136.370(15) 6_567 . ?
C1 B2 B6 59.0(5) . . ?
C1 B2 B3 59.6(5) . . ?
B6 B2 B3 109.8(6) . . ?
C1 B2 B11 105.2(6) . . ?
B6 B2 B11 60.3(4) . . ?
B3 B2 B11 109.4(5) . . ?
C1 B2 B7 105.0(5) . . ?
B6 B2 B7 109.3(5) . . ?
B3 B2 B7 59.7(4) . . ?
B11 B2 B7 61.1(4) . . ?
C1 B2 Br2 113.9(6) . . ?
B6 B2 Br2 118.9(6) . . ?
B3 B2 Br2 114.4(6) . . ?
B11 B2 Br2 131.6(7) . . ?
B7 B2 Br2 128.6(7) . . ?
B2 Br2 Cs2 107.5(5) . 6_657 ?
S1 O2 Cs1 139.1(3) . 5_566 ?
S1 O2 Cs2 113.4(2) . 5_566 ?
Cs1 O2 Cs2 100.69(11) 5_566 5_566 ?
F5 C2 F4 109.1(5) . . ?
F5 C2 F6 109.4(6) . . ?
F4 C2 F6 108.7(5) . . ?
F5 C2 S1 111.4(4) . . ?
F4 C2 S1 108.7(5) . . ?
F6 C2 S1 109.5(4) . . ?
C1 B5 B10 104.1(6) . . ?
C1 B5 B6 58.0(4) . . ?
B10 B5 B6 60.1(4) . . ?
C1 B5 B4 59.3(5) . . ?
B10 B5 B4 108.7(5) . . ?
B6 B5 B4 108.6(6) . . ?
C1 B5 B9 104.8(6) . . ?
B10 B5 B9 60.8(4) . . ?
B6 B5 B9 108.8(5) . . ?
B4 B5 B9 60.0(4) . . ?
C1 B4 B9 103.8(5) . . ?
C1 B4 B8 103.3(6) . . ?
B9 B4 B8 60.7(4) . . ?
C1 B4 B5 58.0(5) . . ?
B9 B4 B5 60.0(4) . . ?
B8 B4 B5 108.0(5) . . ?
C1 B4 B3 57.6(5) . . ?
B9 B4 B3 108.0(5) . . ?
B8 B4 B3 59.6(5) . . ?
B5 B4 B3 106.8(5) . . ?
S1 O3 Cs1 173.4(2) . . ?
C1 B3 B7 104.0(5) . . ?
C1 B3 B2 57.6(4) . . ?
B7 B3 B2 60.4(4) . . ?
C1 B3 B8 103.5(6) . . ?
B7 B3 B8 60.5(4) . . ?
B2 B3 B8 108.0(5) . . ?
C1 B3 B4 58.4(5) . . ?
B7 B3 B4 107.7(5) . . ?
B2 B3 B4 107.1(6) . . ?
B8 B3 B4 59.1(5) . . ?
C2 F6 Cs2 134.7(4) . 5_566 ?
C1 B6 B2 58.2(5) . . ?
C1 B6 B11 104.6(5) . . ?
B2 B6 B11 60.3(4) . . ?
C1 B6 B5 58.7(5) . . ?
B2 B6 B5 107.8(5) . . ?
B11 B6 B5 108.2(5) . . ?
C1 B6 B10 104.5(5) . . ?
B2 B6 B10 108.1(5) . . ?
B11 B6 B10 60.2(4) . . ?
B5 B6 B10 59.9(4) . . ?
B7 Br7 Cs2 112.69(19) . 5_566 ?
B3 B7 B2 59.8(4) . . ?
B3 B7 B8 60.5(5) . . ?
B2 B7 B8 107.5(6) . . ?
B3 B7 B12 108.4(6) . . ?
B2 B7 B12 107.2(5) . . ?
B8 B7 B12 59.9(4) . . ?
B3 B7 B11 108.0(5) . . ?
B2 B7 B11 59.3(4) . . ?
B8 B7 B11 108.1(5) . . ?
B12 B7 B11 60.2(4) . . ?
B3 B7 Br7 122.9(5) . . ?
B2 B7 Br7 124.4(5) . . ?
B8 B7 Br7 120.8(4) . . ?
B12 B7 Br7 119.6(4) . . ?
B11 B7 Br7 121.3(5) . . ?
B8 Br8 Cs2 109.5(2) . 5_566 ?
B8 Br8 Cs1 117.3(2) . 5_566 ?
Cs2 Br8 Cs1 89.34(2) 5_566 5_566 ?
B4 B8 B12 107.7(5) . . ?
B4 B8 B3 61.3(5) . . ?
B12 B8 B3 107.4(5) . . ?
B4 B8 B7 108.2(5) . . ?
B12 B8 B7 60.2(4) . . ?
B3 B8 B7 59.0(4) . . ?
B4 B8 B9 59.7(4) . . ?
B12 B8 B9 59.9(4) . . ?
B3 B8 B9 108.5(5) . . ?
B7 B8 B9 108.1(5) . . ?
B4 B8 Br8 120.4(4) . . ?
B12 B8 Br8 123.4(4) . . ?
B3 B8 Br8 120.4(5) . . ?
B7 B8 Br8 122.1(5) . . ?
B9 B8 Br8 122.3(5) . . ?
B9 Br9 Cs1 114.5(2) . 5_566 ?
B4 B9 B5 60.0(4) . . ?
B4 B9 B12 107.7(6) . . ?
B5 B9 B12 107.2(5) . . ?
B4 B9 B8 59.7(5) . . ?
B5 B9 B8 107.2(6) . . ?
B12 B9 B8 59.8(4) . . ?
B4 B9 B10 107.8(5) . . ?
B5 B9 B10 59.5(4) . . ?
B12 B9 B10 59.8(4) . . ?
B8 B9 B10 107.5(5) . . ?
B4 B9 Br9 122.4(5) . . ?
B5 B9 Br9 122.9(5) . . ?
B12 B9 Br9 121.2(4) . . ?
B8 B9 Br9 121.9(4) . . ?
B10 B9 Br9 121.7(5) . . ?
B10 Br10 Cs1 128.00(18) . . ?
B5 B10 B11 107.7(5) . . ?
B5 B10 B6 60.0(4) . . ?
B11 B10 B6 59.5(4) . . ?
B5 B10 B12 107.3(5) . . ?
B11 B10 B12 60.6(4) . . ?
B6 B10 B12 107.7(5) . . ?
B5 B10 B9 59.7(4) . . ?
B11 B10 B9 108.5(5) . . ?
B6 B10 B9 107.9(5) . . ?
B12 B10 B9 59.8(4) . . ?
B5 B10 Br10 121.3(5) . . ?
B11 B10 Br10 122.0(4) . . ?
B6 B10 Br10 121.4(4) . . ?
B12 B10 Br10 122.8(4) . . ?
B9 B10 Br10 121.7(5) . . ?
B11 Br11 Cs2 114.15(19) . 6_657 ?
B2 B11 B6 59.4(4) . . ?
B2 B11 B10 107.5(5) . . ?
B6 B11 B10 60.3(4) . . ?
B2 B11 B7 59.7(4) . . ?
B6 B11 B7 107.5(5) . . ?
B10 B11 B7 107.9(5) . . ?
B2 B11 B12 107.1(5) . . ?
B6 B11 B12 107.8(5) . . ?
B10 B11 B12 60.0(4) . . ?
B7 B11 B12 59.8(4) . . ?
B2 B11 Br11 123.5(5) . . ?
B6 B11 Br11 123.5(4) . . ?
B10 B11 Br11 121.5(4) . . ?
B7 B11 Br11 121.0(5) . . ?
B12 B11 Br11 120.4(4) . . ?
O1 B12 B8 124.1(5) . . ?
O1 B12 B9 128.3(5) . . ?
B8 B12 B9 60.3(4) . . ?
O1 B12 B10 123.0(5) . . ?
B8 B12 B10 108.2(4) . . ?
B9 B12 B10 60.4(4) . . ?
O1 B12 B7 116.6(5) . . ?
B8 B12 B7 59.9(4) . . ?
B9 B12 B7 108.2(5) . . ?
B10 B12 B7 107.6(4) . . ?
O1 B12 B11 115.9(5) . . ?
B8 B12 B11 108.0(4) . . ?
B9 B12 B11 107.9(4) . . ?
B10 B12 B11 59.4(4) . . ?
B7 B12 B11 60.0(4) . . ?

_refine_diff_density_max         1.667
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.198

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_Et3Si_CHB11Cl10OTf
_database_code_depnum_ccdc_archive 'CCDC 1060343'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H16 B11 Cl10 F3 O3 S Si'
_chemical_formula_sum            'C8 H16 B11 Cl10 F3 O3 S Si'
_chemical_formula_weight         750.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_symmetry_space_group_name_hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   16.213(5)
_cell_length_b                   21.072(7)
_cell_length_c                   17.832(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.362(4)
_cell_angle_gamma                90.00
_cell_volume                     5951(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7493
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66068
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.44
_reflns_number_total             13473
_reflns_number_gt                10556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'Bruker SAINT (Bruker AXS, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'shelXle (Huebschle et al, 2011)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+21.1610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13473
_refine_ls_number_parameters     715
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_vrf_PLAT340_Et3Si_CHB11Cl10OTf  
;
PROBLEM: Low Bond Precision on C-C Bonds . 0.0133 Ang.
RESPONSE: Disorder of the silylium moieties (which contain the only C-C 
 bonds in the strucure) reduces the precision of these bond lengths,
 but is not representative of the overall quality of the crystal structure. 
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.3583(3) 0.0042(2) 1.0151(2) 0.0297(9) Uani 1 1 d . . .
H1_1 H 0.4106 -0.0139 1.0439 0.042(15) Uiso 1 1 calc R . .
B2_1 B 0.3640(3) 0.0764(3) 0.9722(3) 0.0316(11) Uani 1 1 d . . .
B3_1 B 0.3428(3) 0.0051(3) 0.9164(3) 0.0309(10) Uani 1 1 d . . .
B4_1 B 0.2844(3) -0.0471(3) 0.9649(3) 0.0347(11) Uani 1 1 d . . .
B5_1 B 0.2681(3) -0.0078(3) 1.0496(3) 0.0362(12) Uani 1 1 d . . .
B6_1 B 0.3183(3) 0.0681(3) 1.0548(3) 0.0349(11) Uani 1 1 d . . .
B7_1 B 0.2818(3) 0.0745(3) 0.8882(3) 0.0308(10) Uani 1 1 d . . .
B8_1 B 0.2319(3) -0.0024(3) 0.8830(3) 0.0332(11) Uani 1 1 d . . .
B9_1 B 0.1857(3) -0.0105(3) 0.9661(3) 0.0375(12) Uani 1 1 d . . .
B10_1 B 0.2070(4) 0.0612(3) 1.0220(3) 0.0371(12) Uani 1 1 d . . .
B11_1 B 0.2667(3) 0.1139(3) 0.9739(3) 0.0329(11) Uani 1 1 d . . .
B12_1 B 0.1870(3) 0.0644(3) 0.9200(3) 0.0337(11) Uani 1 1 d . . .
Cl2_1 Cl 0.46046(7) 0.11710(6) 0.97903(7) 0.0402(3) Uani 1 1 d . . .
Cl3_1 Cl 0.41904(7) -0.02497(6) 0.86804(6) 0.0370(3) Uani 1 1 d . . .
Cl4_1 Cl 0.30244(9) -0.12961(6) 0.96658(8) 0.0456(3) Uani 1 1 d . . .
Cl5_1 Cl 0.27033(9) -0.05136(7) 1.13474(7) 0.0490(3) Uani 1 1 d . . .
Cl6_1 Cl 0.36959(8) 0.09886(7) 1.14479(7) 0.0447(3) Uani 1 1 d . . .
Cl7_1 Cl 0.28790(8) 0.11695(6) 0.80356(6) 0.0396(3) Uani 1 1 d . . .
Cl8_1 Cl 0.18695(8) -0.03902(6) 0.79430(7) 0.0428(3) Uani 1 1 d . . .
Cl9_1 Cl 0.09093(9) -0.05298(8) 0.96153(9) 0.0542(4) Uani 1 1 d . . .
Cl10_1 Cl 0.13371(8) 0.09073(8) 1.07456(7) 0.0504(3) Uani 1 1 d . . .
Cl11_1 Cl 0.25525(9) 0.19742(6) 0.97861(7) 0.0452(3) Uani 1 1 d . . .
O1_2 O 0.1048(2) 0.0925(2) 0.88358(19) 0.0490(10) Uani 1 1 d D . .
O2_2 O 0.0640(4) 0.18322(19) 0.8096(2) 0.0747(15) Uani 1 1 d D . .
O3_2 O 0.0692(3) 0.0852(2) 0.7420(2) 0.0524(10) Uani 1 1 d D . .
S1_2 S 0.05676(7) 0.11506(6) 0.80851(6) 0.0346(3) Uani 1 1 d D . .
C2_2 C -0.0497(4) 0.1014(4) 0.8254(4) 0.072(2) Uani 1 1 d DU . .
F1_2 F -0.1040(2) 0.1238(4) 0.7677(2) 0.123(2) Uani 1 1 d D . .
F2_2 F -0.0617(4) 0.0431(3) 0.8323(4) 0.127(2) Uani 1 1 d DU . .
F3_2 F -0.0567(3) 0.1328(3) 0.8887(2) 0.1011(18) Uani 1 1 d D . .
Si1_2 Si 0.06766(14) 0.25495(9) 0.75654(10) 0.0634(5) Uani 1 1 d D . .
C3_2 C 0.0087(4) 0.3066(3) 0.8077(4) 0.0636(17) Uani 1 1 d D . .
H3A_2 H 0.0127 0.3508 0.7897 0.076 Uiso 1 1 calc R . .
H3B_2 H -0.0515 0.2941 0.7948 0.076 Uiso 1 1 calc R . .
C4_2 C 0.0398(4) 0.3046(3) 0.8944(3) 0.0608(17) Uani 1 1 d D . .
H4A_2 H 0.0056 0.3334 0.9185 0.091 Uiso 1 1 calc R . .
H4B_2 H 0.0991 0.3180 0.9078 0.091 Uiso 1 1 calc R . .
H4C_2 H 0.0348 0.2613 0.9129 0.091 Uiso 1 1 calc R . .
C5_2 C 0.1829(5) 0.2698(4) 0.7762(5) 0.105(3) Uani 1 1 d D . .
H5A_2 H 0.2046 0.2698 0.8325 0.126 Uiso 1 1 calc R . .
H5B_2 H 0.2103 0.2341 0.7548 0.126 Uiso 1 1 calc R . .
C6_2 C 0.2075(8) 0.3269(7) 0.7462(7) 0.166(6) Uani 1 1 d D . .
H6A_2 H 0.2692 0.3306 0.7594 0.249 Uiso 1 1 calc R . .
H6B_2 H 0.1823 0.3628 0.7682 0.249 Uiso 1 1 calc R . .
H6C_2 H 0.1880 0.3271 0.6903 0.249 Uiso 1 1 calc R . .
C7_2 C 0.0247(6) 0.2385(5) 0.6567(4) 0.113(4) Uani 1 1 d D . .
H7A_2 H 0.0370 0.2753 0.6264 0.136 Uiso 1 1 calc R . .
H7B_2 H 0.0552 0.2016 0.6417 0.136 Uiso 1 1 calc R . .
C8_2 C -0.0666(6) 0.2252(4) 0.6343(5) 0.109(4) Uani 1 1 d D . .
H8A_2 H -0.0821 0.2171 0.5789 0.164 Uiso 1 1 calc R . .
H8B_2 H -0.0983 0.2618 0.6468 0.164 Uiso 1 1 calc R . .
H8C_2 H -0.0800 0.1878 0.6621 0.164 Uiso 1 1 calc R . .
C1_3 C 0.3514(3) -0.0078(2) 0.4930(2) 0.0290(9) Uani 1 1 d . . .
H1_3 H 0.4004 -0.0352 0.5062 0.07(2) Uiso 1 1 calc R . .
B2_3 B 0.3664(3) 0.0713(2) 0.5132(3) 0.0302(10) Uani 1 1 d . . .
B3_3 B 0.3461(3) 0.0423(2) 0.4164(3) 0.0290(10) Uani 1 1 d . . .
B4_3 B 0.2787(3) -0.0250(2) 0.4108(3) 0.0304(10) Uani 1 1 d . . .
B5_3 B 0.2569(3) -0.0382(2) 0.5041(3) 0.0282(10) Uani 1 1 d . . .
B6_3 B 0.3111(3) 0.0211(2) 0.5678(3) 0.0296(10) Uani 1 1 d . . .
B7_3 B 0.2911(3) 0.1098(2) 0.4403(3) 0.0290(10) Uani 1 1 d . A .
B8_3 B 0.2362(3) 0.0498(2) 0.3762(3) 0.0281(10) Uani 1 1 d . A .
B9_3 B 0.1808(3) -0.0004(2) 0.4312(3) 0.0282(10) Uani 1 1 d . A .
B10_3 B 0.2015(3) 0.0288(2) 0.5285(3) 0.0269(9) Uani 1 1 d . A .
B11_3 B 0.2695(3) 0.0967(2) 0.5342(3) 0.0288(10) Uani 1 1 d . A .
B12_3 B 0.1906(3) 0.0823(2) 0.4496(3) 0.0254(9) Uani 1 1 d . . .
Cl2_3 Cl 0.46679(7) 0.10242(6) 0.55570(7) 0.0386(3) Uani 1 1 d . . .
Cl3_3 Cl 0.42607(8) 0.04364(6) 0.36292(7) 0.0411(3) Uani 1 1 d . . .
Cl4_3 Cl 0.29118(8) -0.09013(6) 0.35226(8) 0.0458(3) Uani 1 1 d . . .
Cl5_3 Cl 0.24698(8) -0.11648(6) 0.53628(8) 0.0439(3) Uani 1 1 d . . .
Cl6_3 Cl 0.35696(8) 0.00199(6) 0.66376(6) 0.0406(3) Uani 1 1 d . . .
Cl7_3 Cl 0.30740(8) 0.18762(6) 0.40849(8) 0.0439(3) Uani 1 1 d . . .
Cl8_3 Cl 0.19631(8) 0.06501(6) 0.27740(6) 0.0401(3) Uani 1 1 d . . .
Cl9_3 Cl 0.08343(7) -0.03661(5) 0.38897(7) 0.0370(3) Uani 1 1 d . . .
Cl10_3 Cl 0.12444(7) 0.02294(6) 0.58533(7) 0.0400(3) Uani 1 1 d . . .
Cl11_3 Cl 0.26287(8) 0.16066(6) 0.59757(7) 0.0421(3) Uani 1 1 d . . .
O1_4 O 0.1107(5) 0.1153(3) 0.4317(5) 0.0305(14) Uani 0.6841(17) 1 d PDU A 1
O2_4 O 0.0797(5) 0.1945(4) 0.3322(4) 0.0318(12) Uani 0.6841(17) 1 d PDU A 1
O3_4 O 0.1084(4) 0.2298(2) 0.4620(3) 0.0470(12) Uani 0.6841(17) 1 d PD A 1
S1_4 S 0.07738(10) 0.18087(7) 0.41078(9) 0.0292(3) Uani 0.6841(17) 1 d PD A 1
C2_4 C -0.0345(4) 0.1621(4) 0.4126(5) 0.0394(19) Uani 0.6841(17) 1 d PDU A 1
F1_4 F -0.0371(15) 0.1395(10) 0.4792(11) 0.0669(16) Uani 0.6841(17) 1 d PDU A 1
F2_4 F -0.0631(3) 0.1212(3) 0.3605(3) 0.0627(12) Uani 0.6841(17) 1 d PD A 1
F3_4 F -0.0760(6) 0.2173(5) 0.4011(8) 0.068(3) Uani 0.6841(17) 1 d PDU A 1
Si1_4 Si 0.0644(2) 0.25921(11) 0.26399(15) 0.0534(7) Uani 0.6841(17) 1 d PDU A
1
C3_4 C 0.0358(7) 0.3252(4) 0.3166(5) 0.073(3) Uani 0.6841(17) 1 d PDU A 1
H3A_4 H -0.0150 0.3138 0.3361 0.088 Uiso 0.6841(17) 1 calc PR A 1
H3B_4 H 0.0822 0.3336 0.3615 0.088 Uiso 0.6841(17) 1 calc PR A 1
C4_4 C 0.0178(7) 0.3852(4) 0.2695(6) 0.065(2) Uani 0.6841(17) 1 d PDU A 1
H4A_4 H 0.0025 0.4193 0.3014 0.097 Uiso 0.6841(17) 1 calc PR A 1
H4B_4 H -0.0289 0.3777 0.2255 0.097 Uiso 0.6841(17) 1 calc PR A 1
H4C_4 H 0.0683 0.3976 0.2511 0.097 Uiso 0.6841(17) 1 calc PR A 1
C5_4 C 0.0073(8) 0.2272(6) 0.1790(6) 0.128(6) Uani 0.6841(17) 1 d PDU A 1
H5A_4 H 0.0066 0.2584 0.1373 0.154 Uiso 0.6841(17) 1 calc PR A 1
H5B_4 H 0.0372 0.1889 0.1666 0.154 Uiso 0.6841(17) 1 calc PR A 1
C6_4 C -0.0812(7) 0.2094(9) 0.1794(9) 0.157(9) Uani 0.6841(17) 1 d PD A 1
H6A_4 H -0.1082 0.1919 0.1292 0.235 Uiso 0.6841(17) 1 calc PR A 1
H6B_4 H -0.1123 0.2471 0.1899 0.235 Uiso 0.6841(17) 1 calc PR A 1
H6C_4 H -0.0816 0.1775 0.2193 0.235 Uiso 0.6841(17) 1 calc PR A 1
C7_4 C 0.1818(6) 0.2751(5) 0.2611(7) 0.093(4) Uani 0.6841(17) 1 d PDU A 1
H7A_4 H 0.1870 0.3202 0.2474 0.112 Uiso 0.6841(17) 1 calc PR A 1
H7B_4 H 0.2160 0.2692 0.3137 0.112 Uiso 0.6841(17) 1 calc PR A 1
C8_4 C 0.2183(8) 0.2382(5) 0.2110(7) 0.089(3) Uani 0.6841(17) 1 d PD A 1
H8A_4 H 0.2772 0.2511 0.2151 0.106 Uiso 0.6841(17) 1 calc PR A 1
H8B_4 H 0.1868 0.2444 0.1581 0.106 Uiso 0.6841(17) 1 calc PR A 1
H8C_4 H 0.2163 0.1933 0.2248 0.106 Uiso 0.6841(17) 1 calc PR A 1
O1_5 O 0.1198(11) 0.1315(9) 0.4307(13) 0.0305(14) Uani 0.3159(17) 1 d PDU A 2
O2_5 O 0.0670(12) 0.1950(8) 0.3192(9) 0.0318(12) Uani 0.3159(17) 1 d PDU A 2
O3_5 O 0.0012(8) 0.0981(5) 0.3247(6) 0.0470(12) Uani 0.3159(17) 1 d PD A 2
S1_5 S 0.0454(2) 0.14716(16) 0.3693(2) 0.0292(3) Uani 0.3159(17) 1 d PD A 2
C2_5 C -0.0189(10) 0.1846(7) 0.4304(10) 0.0394(19) Uani 0.3159(17) 1 d PDU A 2
F1_5 F -0.034(3) 0.144(2) 0.480(2) 0.0669(16) Uani 0.3159(17) 1 d PDU A 2
F2_5 F 0.0183(7) 0.2328(5) 0.4651(7) 0.0627(12) Uani 0.3159(17) 1 d PD A 2
F3_5 F -0.0904(13) 0.2020(14) 0.3829(19) 0.068(3) Uani 0.3159(17) 1 d PDU A 2
Si1_5 Si 0.0409(5) 0.2381(3) 0.2317(4) 0.0534(7) Uani 0.3159(17) 1 d PDU A 2
C3_5 C -0.0168(11) 0.3070(6) 0.2545(9) 0.073(3) Uani 0.3159(17) 1 d PD A 2
H3A_5 H -0.0510 0.3240 0.2060 0.088 Uiso 0.3159(17) 1 calc PR A 2
H3B_5 H -0.0565 0.2926 0.2862 0.088 Uiso 0.3159(17) 1 calc PR A 2
C4_5 C 0.0344(15) 0.3596(8) 0.2955(13) 0.065(2) Uani 0.3159(17) 1 d PDU A 2
H4A_5 H -0.0030 0.3940 0.3045 0.097 Uiso 0.3159(17) 1 calc PR A 2
H4B_5 H 0.0730 0.3754 0.2644 0.097 Uiso 0.3159(17) 1 calc PR A 2
H4C_5 H 0.0670 0.3441 0.3449 0.097 Uiso 0.3159(17) 1 calc PR A 2
C5_5 C -0.0293(15) 0.1806(9) 0.1670(10) 0.128(6) Uani 0.3159(17) 1 d PD A 2
H5A_5 H 0.0005 0.1397 0.1660 0.154 Uiso 0.3159(17) 1 calc PR A 2
H5B_5 H -0.0811 0.1728 0.1865 0.154 Uiso 0.3159(17) 1 calc PR A 2
C6_5 C -0.0522(18) 0.2080(15) 0.0873(10) 0.157(9) Uani 0.3159(17) 1 d PD A 2
H6A_5 H -0.0885 0.1781 0.0532 0.235 Uiso 0.3159(17) 1 calc PR A 2
H6B_5 H -0.0006 0.2156 0.0683 0.235 Uiso 0.3159(17) 1 calc PR A 2
H6C_5 H -0.0823 0.2482 0.0886 0.235 Uiso 0.3159(17) 1 calc PR A 2
C7_5 C 0.1370(10) 0.2515(10) 0.2014(11) 0.093(4) Uani 0.3159(17) 1 d PD A 2
H7A_5 H 0.1647 0.2894 0.2286 0.112 Uiso 0.3159(17) 1 calc PR A 2
H7B_5 H 0.1747 0.2148 0.2175 0.112 Uiso 0.3159(17) 1 calc PR A 2
C8_5 C 0.1289(16) 0.2612(12) 0.1176(11) 0.089(3) Uani 0.3159(17) 1 d PD A 2
H8A_5 H 0.1850 0.2681 0.1067 0.133 Uiso 0.3159(17) 1 calc PR A 2
H8B_5 H 0.0933 0.2984 0.1010 0.133 Uiso 0.3159(17) 1 calc PR A 2
H8C_5 H 0.1032 0.2236 0.0898 0.133 Uiso 0.3159(17) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 B6_1 1.712(7) . ?
C1_1 B2_1 1.714(7) . ?
C1_1 B4_1 1.716(7) . ?
C1_1 B5_1 1.722(7) . ?
C1_1 B3_1 1.724(6) . ?
C1_1 H1_1 0.9700 . ?
B2_1 Cl2_1 1.765(6) . ?
B2_1 B11_1 1.771(7) . ?
B2_1 B7_1 1.779(7) . ?
B2_1 B6_1 1.794(7) . ?
B2_1 B3_1 1.794(8) . ?
B3_1 Cl3_1 1.768(5) . ?
B3_1 B8_1 1.777(7) . ?
B3_1 B7_1 1.778(7) . ?
B3_1 B4_1 1.789(7) . ?
B4_1 Cl4_1 1.763(6) . ?
B4_1 B9_1 1.779(8) . ?
B4_1 B5_1 1.791(8) . ?
B4_1 B8_1 1.791(7) . ?
B5_1 Cl5_1 1.767(5) . ?
B5_1 B10_1 1.770(8) . ?
B5_1 B9_1 1.776(8) . ?
B5_1 B6_1 1.788(9) . ?
B6_1 Cl6_1 1.764(6) . ?
B6_1 B10_1 1.780(8) . ?
B6_1 B11_1 1.789(7) . ?
B7_1 B12_1 1.762(7) . ?
B7_1 Cl7_1 1.775(5) . ?
B7_1 B11_1 1.802(7) . ?
B7_1 B8_1 1.806(8) . ?
B8_1 Cl8_1 1.770(6) . ?
B8_1 B12_1 1.776(8) . ?
B8_1 B9_1 1.806(7) . ?
B9_1 Cl9_1 1.765(6) . ?
B9_1 B12_1 1.783(8) . ?
B9_1 B10_1 1.802(9) . ?
B10_1 Cl10_1 1.777(5) . ?
B10_1 B12_1 1.778(7) . ?
B10_1 B11_1 1.804(8) . ?
B11_1 B12_1 1.773(8) . ?
B11_1 Cl11_1 1.774(6) . ?
B12_1 O1_2 1.476(6) . ?
O1_2 S1_2 1.476(3) . ?
O2_2 S1_2 1.441(4) . ?
O2_2 Si1_2 1.791(4) . ?
O3_2 S1_2 1.395(4) . ?
S1_2 C2_2 1.838(6) . ?
C2_2 F2_2 1.252(9) . ?
C2_2 F1_2 1.293(7) . ?
C2_2 F3_2 1.333(8) . ?
Si1_2 C7_2 1.801(7) . ?
Si1_2 C3_2 1.817(6) . ?
Si1_2 C5_2 1.853(8) . ?
C3_2 C4_2 1.522(8) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 C6_2 1.408(11) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 C8_2 1.474(11) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C1_3 B5_3 1.711(6) . ?
C1_3 B2_3 1.711(7) . ?
C1_3 B4_3 1.712(7) . ?
C1_3 B3_3 1.715(7) . ?
C1_3 B6_3 1.717(6) . ?
C1_3 H1_3 0.9700 . ?
B2_3 Cl2_3 1.768(5) . ?
B2_3 B11_3 1.776(7) . ?
B2_3 B7_3 1.777(8) . ?
B2_3 B3_3 1.792(7) . ?
B2_3 B6_3 1.802(7) . ?
B3_3 Cl3_3 1.767(5) . ?
B3_3 B7_3 1.777(7) . ?
B3_3 B8_3 1.779(7) . ?
B3_3 B4_3 1.781(7) . ?
B4_3 Cl4_3 1.761(5) . ?
B4_3 B8_3 1.778(7) . ?
B4_3 B9_3 1.779(7) . ?
B4_3 B5_3 1.796(7) . ?
B5_3 Cl5_3 1.765(5) . ?
B5_3 B10_3 1.776(7) . ?
B5_3 B9_3 1.777(7) . ?
B5_3 B6_3 1.787(7) . ?
B6_3 Cl6_3 1.761(5) . ?
B6_3 B10_3 1.772(7) . ?
B6_3 B11_3 1.781(7) . ?
B7_3 B12_3 1.770(7) . ?
B7_3 Cl7_3 1.773(5) . ?
B7_3 B11_3 1.805(7) . ?
B7_3 B8_3 1.806(7) . ?
B8_3 Cl8_3 1.771(5) . ?
B8_3 B12_3 1.774(7) . ?
B8_3 B9_3 1.808(7) . ?
B9_3 Cl9_3 1.769(5) . ?
B9_3 B12_3 1.776(7) . ?
B9_3 B10_3 1.805(7) . ?
B10_3 Cl10_3 1.772(5) . ?
B10_3 B12_3 1.783(7) . ?
B10_3 B11_3 1.796(7) . ?
B11_3 Cl11_3 1.777(5) . ?
B11_3 B12_3 1.782(7) . ?
B12_3 O1_4 1.445(9) . ?
B12_3 O1_5 1.529(18) . ?
O1_4 S1_4 1.501(6) . ?
O2_4 S1_4 1.439(6) . ?
O2_4 Si1_4 1.808(5) . ?
O3_4 S1_4 1.398(5) . ?
S1_4 C2_4 1.864(7) . ?
C2_4 F2_4 1.279(8) . ?
C2_4 F1_4 1.289(11) . ?
C2_4 F3_4 1.337(10) . ?
Si1_4 C5_4 1.735(9) . ?
Si1_4 C3_4 1.793(7) . ?
Si1_4 C7_4 1.945(9) . ?
C3_4 C4_4 1.511(9) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 C6_4 1.485(13) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 C8_4 1.406(12) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
O1_5 S1_5 1.481(14) . ?
O2_5 S1_5 1.440(10) . ?
O2_5 Si1_5 1.776(10) . ?
O3_5 S1_5 1.404(9) . ?
S1_5 C2_5 1.839(12) . ?
C2_5 F2_5 1.274(14) . ?
C2_5 F1_5 1.289(16) . ?
C2_5 F3_5 1.332(15) . ?
Si1_5 C7_5 1.778(12) . ?
Si1_5 C3_5 1.818(11) . ?
Si1_5 C5_5 1.879(12) . ?
C3_5 C4_5 1.480(15) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 C6_5 1.504(16) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 C8_5 1.486(15) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 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_1 C1_1 B2_1 63.2(3) . . ?
B6_1 C1_1 B4_1 115.3(4) . . ?
B2_1 C1_1 B4_1 115.1(3) . . ?
B6_1 C1_1 B5_1 62.8(3) . . ?
B2_1 C1_1 B5_1 114.9(4) . . ?
B4_1 C1_1 B5_1 62.8(3) . . ?
B6_1 C1_1 B3_1 115.4(3) . . ?
B2_1 C1_1 B3_1 62.9(3) . . ?
B4_1 C1_1 B3_1 62.7(3) . . ?
B5_1 C1_1 B3_1 114.7(4) . . ?
B6_1 C1_1 H1_1 117.1 . . ?
B2_1 C1_1 H1_1 117.4 . . ?
B4_1 C1_1 H1_1 117.5 . . ?
B5_1 C1_1 H1_1 117.8 . . ?
B3_1 C1_1 H1_1 117.6 . . ?
C1_1 B2_1 Cl2_1 122.2(3) . . ?
C1_1 B2_1 B11_1 104.8(4) . . ?
Cl2_1 B2_1 B11_1 124.1(4) . . ?
C1_1 B2_1 B7_1 104.7(4) . . ?
Cl2_1 B2_1 B7_1 124.2(3) . . ?
B11_1 B2_1 B7_1 61.0(3) . . ?
C1_1 B2_1 B6_1 58.3(3) . . ?
Cl2_1 B2_1 B6_1 120.4(3) . . ?
B11_1 B2_1 B6_1 60.2(3) . . ?
B7_1 B2_1 B6_1 108.9(4) . . ?
C1_1 B2_1 B3_1 58.8(3) . . ?
Cl2_1 B2_1 B3_1 120.5(3) . . ?
B11_1 B2_1 B3_1 108.5(4) . . ?
B7_1 B2_1 B3_1 59.7(3) . . ?
B6_1 B2_1 B3_1 108.1(4) . . ?
C1_1 B3_1 Cl3_1 122.0(3) . . ?
C1_1 B3_1 B8_1 104.9(3) . . ?
Cl3_1 B3_1 B8_1 124.6(4) . . ?
C1_1 B3_1 B7_1 104.4(3) . . ?
Cl3_1 B3_1 B7_1 124.1(3) . . ?
B8_1 B3_1 B7_1 61.1(3) . . ?
C1_1 B3_1 B4_1 58.4(3) . . ?
Cl3_1 B3_1 B4_1 120.9(4) . . ?
B8_1 B3_1 B4_1 60.3(3) . . ?
B7_1 B3_1 B4_1 108.8(4) . . ?
C1_1 B3_1 B2_1 58.3(3) . . ?
Cl3_1 B3_1 B2_1 120.0(3) . . ?
B8_1 B3_1 B2_1 108.7(4) . . ?
B7_1 B3_1 B2_1 59.7(3) . . ?
B4_1 B3_1 B2_1 107.7(4) . . ?
C1_1 B4_1 Cl4_1 121.1(3) . . ?
C1_1 B4_1 B9_1 104.5(4) . . ?
Cl4_1 B4_1 B9_1 125.0(4) . . ?
C1_1 B4_1 B3_1 58.9(3) . . ?
Cl4_1 B4_1 B3_1 120.7(4) . . ?
B9_1 B4_1 B3_1 108.1(4) . . ?
C1_1 B4_1 B5_1 58.8(3) . . ?
Cl4_1 B4_1 B5_1 119.6(3) . . ?
B9_1 B4_1 B5_1 59.6(3) . . ?
B3_1 B4_1 B5_1 108.3(4) . . ?
C1_1 B4_1 B8_1 104.6(4) . . ?
Cl4_1 B4_1 B8_1 125.5(4) . . ?
B9_1 B4_1 B8_1 60.8(3) . . ?
B3_1 B4_1 B8_1 59.5(3) . . ?
B5_1 B4_1 B8_1 108.4(4) . . ?
C1_1 B5_1 Cl5_1 121.4(3) . . ?
C1_1 B5_1 B10_1 104.3(4) . . ?
Cl5_1 B5_1 B10_1 125.0(4) . . ?
C1_1 B5_1 B9_1 104.4(3) . . ?
Cl5_1 B5_1 B9_1 125.2(4) . . ?
B10_1 B5_1 B9_1 61.1(3) . . ?
C1_1 B5_1 B6_1 58.3(3) . . ?
Cl5_1 B5_1 B6_1 119.6(4) . . ?
B10_1 B5_1 B6_1 60.0(3) . . ?
B9_1 B5_1 B6_1 108.9(4) . . ?
C1_1 B5_1 B4_1 58.5(3) . . ?
Cl5_1 B5_1 B4_1 120.4(4) . . ?
B10_1 B5_1 B4_1 108.6(4) . . ?
B9_1 B5_1 B4_1 59.9(3) . . ?
B6_1 B5_1 B4_1 108.0(4) . . ?
C1_1 B6_1 Cl6_1 121.3(3) . . ?
C1_1 B6_1 B10_1 104.3(4) . . ?
Cl6_1 B6_1 B10_1 125.2(3) . . ?
C1_1 B6_1 B5_1 58.9(3) . . ?
Cl6_1 B6_1 B5_1 119.8(3) . . ?
B10_1 B6_1 B5_1 59.5(3) . . ?
C1_1 B6_1 B11_1 104.1(3) . . ?
Cl6_1 B6_1 B11_1 125.7(4) . . ?
B10_1 B6_1 B11_1 60.7(3) . . ?
B5_1 B6_1 B11_1 108.2(4) . . ?
C1_1 B6_1 B2_1 58.5(3) . . ?
Cl6_1 B6_1 B2_1 120.9(4) . . ?
B10_1 B6_1 B2_1 107.8(4) . . ?
B5_1 B6_1 B2_1 107.9(4) . . ?
B11_1 B6_1 B2_1 59.3(3) . . ?
B12_1 B7_1 Cl7_1 123.1(3) . . ?
B12_1 B7_1 B3_1 106.3(4) . . ?
Cl7_1 B7_1 B3_1 121.8(3) . . ?
B12_1 B7_1 B2_1 106.2(3) . . ?
Cl7_1 B7_1 B2_1 122.5(4) . . ?
B3_1 B7_1 B2_1 60.6(3) . . ?
B12_1 B7_1 B11_1 59.7(3) . . ?
Cl7_1 B7_1 B11_1 122.1(4) . . ?
B3_1 B7_1 B11_1 107.9(3) . . ?
B2_1 B7_1 B11_1 59.3(3) . . ?
B12_1 B7_1 B8_1 59.7(3) . . ?
Cl7_1 B7_1 B8_1 121.0(3) . . ?
B3_1 B7_1 B8_1 59.4(3) . . ?
B2_1 B7_1 B8_1 108.0(3) . . ?
B11_1 B7_1 B8_1 108.4(4) . . ?
Cl8_1 B8_1 B12_1 123.7(3) . . ?
Cl8_1 B8_1 B3_1 122.1(3) . . ?
B12_1 B8_1 B3_1 105.7(4) . . ?
Cl8_1 B8_1 B4_1 122.1(4) . . ?
B12_1 B8_1 B4_1 105.9(4) . . ?
B3_1 B8_1 B4_1 60.2(3) . . ?
Cl8_1 B8_1 B7_1 122.1(3) . . ?
B12_1 B8_1 B7_1 58.9(3) . . ?
B3_1 B8_1 B7_1 59.5(3) . . ?
B4_1 B8_1 B7_1 107.5(4) . . ?
Cl8_1 B8_1 B9_1 121.9(4) . . ?
B12_1 B8_1 B9_1 59.7(3) . . ?
B3_1 B8_1 B9_1 107.5(4) . . ?
B4_1 B8_1 B9_1 59.3(3) . . ?
B7_1 B8_1 B9_1 107.6(4) . . ?
Cl9_1 B9_1 B5_1 123.1(4) . . ?
Cl9_1 B9_1 B4_1 123.8(4) . . ?
B5_1 B9_1 B4_1 60.5(3) . . ?
Cl9_1 B9_1 B12_1 121.6(4) . . ?
B5_1 B9_1 B12_1 106.1(4) . . ?
B4_1 B9_1 B12_1 106.1(4) . . ?
Cl9_1 B9_1 B10_1 120.8(4) . . ?
B5_1 B9_1 B10_1 59.3(3) . . ?
B4_1 B9_1 B10_1 107.7(4) . . ?
B12_1 B9_1 B10_1 59.4(3) . . ?
Cl9_1 B9_1 B8_1 121.3(4) . . ?
B5_1 B9_1 B8_1 108.4(4) . . ?
B4_1 B9_1 B8_1 59.9(3) . . ?
B12_1 B9_1 B8_1 59.3(3) . . ?
B10_1 B9_1 B8_1 108.1(4) . . ?
B5_1 B10_1 Cl10_1 122.6(3) . . ?
B5_1 B10_1 B12_1 106.5(4) . . ?
Cl10_1 B10_1 B12_1 122.0(3) . . ?
B5_1 B10_1 B6_1 60.5(3) . . ?
Cl10_1 B10_1 B6_1 122.9(4) . . ?
B12_1 B10_1 B6_1 106.5(4) . . ?
B5_1 B10_1 B9_1 59.6(3) . . ?
Cl10_1 B10_1 B9_1 121.0(4) . . ?
B12_1 B10_1 B9_1 59.7(3) . . ?
B6_1 B10_1 B9_1 108.1(4) . . ?
B5_1 B10_1 B11_1 108.2(4) . . ?
Cl10_1 B10_1 B11_1 121.5(4) . . ?
B12_1 B10_1 B11_1 59.3(3) . . ?
B6_1 B10_1 B11_1 59.9(3) . . ?
B9_1 B10_1 B11_1 108.2(4) . . ?
B2_1 B11_1 B12_1 106.0(4) . . ?
B2_1 B11_1 Cl11_1 123.1(4) . . ?
B12_1 B11_1 Cl11_1 122.5(3) . . ?
B2_1 B11_1 B6_1 60.5(3) . . ?
B12_1 B11_1 B6_1 106.3(4) . . ?
Cl11_1 B11_1 B6_1 122.2(4) . . ?
B2_1 B11_1 B7_1 59.7(3) . . ?
B12_1 B11_1 B7_1 59.0(3) . . ?
Cl11_1 B11_1 B7_1 122.1(3) . . ?
B6_1 B11_1 B7_1 108.1(4) . . ?
B2_1 B11_1 B10_1 107.7(4) . . ?
B12_1 B11_1 B10_1 59.6(3) . . ?
Cl11_1 B11_1 B10_1 121.0(3) . . ?
B6_1 B11_1 B10_1 59.4(3) . . ?
B7_1 B11_1 B10_1 107.7(4) . . ?
O1_2 B12_1 B7_1 125.3(4) . . ?
O1_2 B12_1 B11_1 119.2(4) . . ?
B7_1 B12_1 B11_1 61.3(3) . . ?
O1_2 B12_1 B8_1 123.9(4) . . ?
B7_1 B12_1 B8_1 61.4(3) . . ?
B11_1 B12_1 B8_1 111.0(4) . . ?
O1_2 B12_1 B10_1 114.5(4) . . ?
B7_1 B12_1 B10_1 110.7(4) . . ?
B11_1 B12_1 B10_1 61.1(3) . . ?
B8_1 B12_1 B10_1 110.5(4) . . ?
O1_2 B12_1 B9_1 117.3(4) . . ?
B7_1 B12_1 B9_1 110.7(4) . . ?
B11_1 B12_1 B9_1 110.5(4) . . ?
B8_1 B12_1 B9_1 61.0(3) . . ?
B10_1 B12_1 B9_1 60.8(3) . . ?
S1_2 O1_2 B12_1 141.3(3) . . ?
S1_2 O2_2 Si1_2 147.7(3) . . ?
O3_2 S1_2 O2_2 115.8(3) . . ?
O3_2 S1_2 O1_2 118.8(2) . . ?
O2_2 S1_2 O1_2 106.4(3) . . ?
O3_2 S1_2 C2_2 112.4(3) . . ?
O2_2 S1_2 C2_2 103.3(4) . . ?
O1_2 S1_2 C2_2 97.6(3) . . ?
F2_2 C2_2 F1_2 110.0(7) . . ?
F2_2 C2_2 F3_2 111.2(7) . . ?
F1_2 C2_2 F3_2 109.0(6) . . ?
F2_2 C2_2 S1_2 109.9(5) . . ?
F1_2 C2_2 S1_2 108.4(5) . . ?
F3_2 C2_2 S1_2 108.3(5) . . ?
O2_2 Si1_2 C7_2 108.1(4) . . ?
O2_2 Si1_2 C3_2 99.2(3) . . ?
C7_2 Si1_2 C3_2 118.5(4) . . ?
O2_2 Si1_2 C5_2 100.9(3) . . ?
C7_2 Si1_2 C5_2 112.4(4) . . ?
C3_2 Si1_2 C5_2 114.9(4) . . ?
C4_2 C3_2 Si1_2 113.5(4) . . ?
C4_2 C3_2 H3A_2 108.9 . . ?
Si1_2 C3_2 H3A_2 108.9 . . ?
C4_2 C3_2 H3B_2 108.9 . . ?
Si1_2 C3_2 H3B_2 108.9 . . ?
H3A_2 C3_2 H3B_2 107.7 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C6_2 C5_2 Si1_2 115.4(7) . . ?
C6_2 C5_2 H5A_2 108.4 . . ?
Si1_2 C5_2 H5A_2 108.4 . . ?
C6_2 C5_2 H5B_2 108.4 . . ?
Si1_2 C5_2 H5B_2 108.4 . . ?
H5A_2 C5_2 H5B_2 107.5 . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C8_2 C7_2 Si1_2 117.3(6) . . ?
C8_2 C7_2 H7A_2 108.0 . . ?
Si1_2 C7_2 H7A_2 108.0 . . ?
C8_2 C7_2 H7B_2 108.0 . . ?
Si1_2 C7_2 H7B_2 108.0 . . ?
H7A_2 C7_2 H7B_2 107.2 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
B5_3 C1_3 B2_3 115.5(3) . . ?
B5_3 C1_3 B4_3 63.3(3) . . ?
B2_3 C1_3 B4_3 115.3(4) . . ?
B5_3 C1_3 B3_3 115.4(4) . . ?
B2_3 C1_3 B3_3 63.1(3) . . ?
B4_3 C1_3 B3_3 62.6(3) . . ?
B5_3 C1_3 B6_3 62.8(3) . . ?
B2_3 C1_3 B6_3 63.4(3) . . ?
B4_3 C1_3 B6_3 115.7(3) . . ?
B3_3 C1_3 B6_3 115.9(3) . . ?
B5_3 C1_3 H1_3 117.3 . . ?
B2_3 C1_3 H1_3 117.2 . . ?
B4_3 C1_3 H1_3 117.3 . . ?
B3_3 C1_3 H1_3 117.3 . . ?
B6_3 C1_3 H1_3 116.9 . . ?
C1_3 B2_3 Cl2_3 121.9(3) . . ?
C1_3 B2_3 B11_3 104.2(3) . . ?
Cl2_3 B2_3 B11_3 124.9(3) . . ?
C1_3 B2_3 B7_3 104.3(3) . . ?
Cl2_3 B2_3 B7_3 124.7(3) . . ?
B11_3 B2_3 B7_3 61.1(3) . . ?
C1_3 B2_3 B3_3 58.6(3) . . ?
Cl2_3 B2_3 B3_3 120.1(3) . . ?
B11_3 B2_3 B3_3 108.5(4) . . ?
B7_3 B2_3 B3_3 59.7(3) . . ?
C1_3 B2_3 B6_3 58.5(3) . . ?
Cl2_3 B2_3 B6_3 120.4(3) . . ?
B11_3 B2_3 B6_3 59.7(3) . . ?
B7_3 B2_3 B6_3 108.6(3) . . ?
B3_3 B2_3 B6_3 108.1(3) . . ?
C1_3 B3_3 Cl3_3 121.5(3) . . ?
C1_3 B3_3 B7_3 104.1(3) . . ?
Cl3_3 B3_3 B7_3 125.5(3) . . ?
C1_3 B3_3 B8_3 104.5(3) . . ?
Cl3_3 B3_3 B8_3 124.6(3) . . ?
B7_3 B3_3 B8_3 61.0(3) . . ?
C1_3 B3_3 B4_3 58.6(3) . . ?
Cl3_3 B3_3 B4_3 119.6(3) . . ?
B7_3 B3_3 B4_3 108.5(3) . . ?
B8_3 B3_3 B4_3 59.9(3) . . ?
C1_3 B3_3 B2_3 58.4(3) . . ?
Cl3_3 B3_3 B2_3 120.6(3) . . ?
B7_3 B3_3 B2_3 59.7(3) . . ?
B8_3 B3_3 B2_3 108.7(3) . . ?
B4_3 B3_3 B2_3 108.0(3) . . ?
C1_3 B4_3 Cl4_3 121.8(3) . . ?
C1_3 B4_3 B8_3 104.7(3) . . ?
Cl4_3 B4_3 B8_3 124.8(3) . . ?
C1_3 B4_3 B9_3 104.1(3) . . ?
Cl4_3 B4_3 B9_3 124.7(3) . . ?
B8_3 B4_3 B9_3 61.1(3) . . ?
C1_3 B4_3 B3_3 58.8(3) . . ?
Cl4_3 B4_3 B3_3 120.5(3) . . ?
B8_3 B4_3 B3_3 60.0(3) . . ?
B9_3 B4_3 B3_3 108.6(3) . . ?
C1_3 B4_3 B5_3 58.3(3) . . ?
Cl4_3 B4_3 B5_3 120.0(3) . . ?
B8_3 B4_3 B5_3 108.7(3) . . ?
B9_3 B4_3 B5_3 59.6(3) . . ?
B3_3 B4_3 B5_3 108.1(3) . . ?
C1_3 B5_3 Cl5_3 122.2(3) . . ?
C1_3 B5_3 B10_3 104.1(3) . . ?
Cl5_3 B5_3 B10_3 125.2(3) . . ?
C1_3 B5_3 B9_3 104.2(3) . . ?
Cl5_3 B5_3 B9_3 124.0(3) . . ?
B10_3 B5_3 B9_3 61.0(3) . . ?
C1_3 B5_3 B6_3 58.7(3) . . ?
Cl5_3 B5_3 B6_3 120.9(3) . . ?
B10_3 B5_3 B6_3 59.6(3) . . ?
B9_3 B5_3 B6_3 108.7(3) . . ?
C1_3 B5_3 B4_3 58.4(3) . . ?
Cl5_3 B5_3 B4_3 119.7(3) . . ?
B10_3 B5_3 B4_3 108.3(3) . . ?
B9_3 B5_3 B4_3 59.7(3) . . ?
B6_3 B5_3 B4_3 108.2(3) . . ?
C1_3 B6_3 Cl6_3 121.4(3) . . ?
C1_3 B6_3 B10_3 104.0(3) . . ?
Cl6_3 B6_3 B10_3 125.7(3) . . ?
C1_3 B6_3 B11_3 103.7(3) . . ?
Cl6_3 B6_3 B11_3 125.6(3) . . ?
B10_3 B6_3 B11_3 60.7(3) . . ?
C1_3 B6_3 B5_3 58.4(3) . . ?
Cl6_3 B6_3 B5_3 120.3(3) . . ?
B10_3 B6_3 B5_3 59.9(3) . . ?
B11_3 B6_3 B5_3 108.2(4) . . ?
C1_3 B6_3 B2_3 58.1(3) . . ?
Cl6_3 B6_3 B2_3 120.2(3) . . ?
B10_3 B6_3 B2_3 107.9(4) . . ?
B11_3 B6_3 B2_3 59.4(3) . . ?
B5_3 B6_3 B2_3 107.5(3) . . ?
B12_3 B7_3 Cl7_3 122.4(3) . . ?
B12_3 B7_3 B2_3 106.5(3) . . ?
Cl7_3 B7_3 B2_3 122.0(3) . . ?
B12_3 B7_3 B3_3 106.2(3) . . ?
Cl7_3 B7_3 B3_3 123.1(3) . . ?
B2_3 B7_3 B3_3 60.6(3) . . ?
B12_3 B7_3 B11_3 59.8(3) . . ?
Cl7_3 B7_3 B11_3 120.7(3) . . ?
B2_3 B7_3 B11_3 59.4(3) . . ?
B3_3 B7_3 B11_3 107.9(4) . . ?
B12_3 B7_3 B8_3 59.5(3) . . ?
Cl7_3 B7_3 B8_3 122.1(3) . . ?
B2_3 B7_3 B8_3 108.1(3) . . ?
B3_3 B7_3 B8_3 59.5(3) . . ?
B11_3 B7_3 B8_3 108.2(3) . . ?
Cl8_3 B8_3 B12_3 122.9(3) . . ?
Cl8_3 B8_3 B4_3 122.5(3) . . ?
B12_3 B8_3 B4_3 106.1(3) . . ?
Cl8_3 B8_3 B3_3 122.6(3) . . ?
B12_3 B8_3 B3_3 106.0(3) . . ?
B4_3 B8_3 B3_3 60.1(3) . . ?
Cl8_3 B8_3 B7_3 121.9(3) . . ?
B12_3 B8_3 B7_3 59.3(3) . . ?
B4_3 B8_3 B7_3 107.4(4) . . ?
B3_3 B8_3 B7_3 59.4(3) . . ?
Cl8_3 B8_3 B9_3 121.8(3) . . ?
B12_3 B8_3 B9_3 59.4(3) . . ?
B4_3 B8_3 B9_3 59.5(3) . . ?
B3_3 B8_3 B9_3 107.5(4) . . ?
B7_3 B8_3 B9_3 107.5(3) . . ?
Cl9_3 B9_3 B12_3 122.6(3) . . ?
Cl9_3 B9_3 B5_3 122.3(3) . . ?
B12_3 B9_3 B5_3 106.5(3) . . ?
Cl9_3 B9_3 B4_3 122.8(3) . . ?
B12_3 B9_3 B4_3 106.0(3) . . ?
B5_3 B9_3 B4_3 60.6(3) . . ?
Cl9_3 B9_3 B10_3 121.4(3) . . ?
B12_3 B9_3 B10_3 59.7(3) . . ?
B5_3 B9_3 B10_3 59.4(3) . . ?
B4_3 B9_3 B10_3 107.8(4) . . ?
Cl9_3 B9_3 B8_3 121.6(3) . . ?
B12_3 B9_3 B8_3 59.3(3) . . ?
B5_3 B9_3 B8_3 108.2(3) . . ?
B4_3 B9_3 B8_3 59.4(3) . . ?
B10_3 B9_3 B8_3 108.1(3) . . ?
B6_3 B10_3 Cl10_3 122.5(3) . . ?
B6_3 B10_3 B5_3 60.5(3) . . ?
Cl10_3 B10_3 B5_3 122.7(3) . . ?
B6_3 B10_3 B12_3 106.9(3) . . ?
Cl10_3 B10_3 B12_3 122.1(3) . . ?
B5_3 B10_3 B12_3 106.2(3) . . ?
B6_3 B10_3 B11_3 59.9(3) . . ?
Cl10_3 B10_3 B11_3 121.5(3) . . ?
B5_3 B10_3 B11_3 108.1(3) . . ?
B12_3 B10_3 B11_3 59.7(3) . . ?
B6_3 B10_3 B9_3 108.2(3) . . ?
Cl10_3 B10_3 B9_3 121.2(3) . . ?
B5_3 B10_3 B9_3 59.5(3) . . ?
B12_3 B10_3 B9_3 59.3(3) . . ?
B11_3 B10_3 B9_3 108.1(3) . . ?
B2_3 B11_3 Cl11_3 122.7(3) . . ?
B2_3 B11_3 B6_3 60.9(3) . . ?
Cl11_3 B11_3 B6_3 122.3(3) . . ?
B2_3 B11_3 B12_3 106.1(3) . . ?
Cl11_3 B11_3 B12_3 122.5(3) . . ?
B6_3 B11_3 B12_3 106.5(3) . . ?
B2_3 B11_3 B10_3 108.0(3) . . ?
Cl11_3 B11_3 B10_3 121.4(3) . . ?
B6_3 B11_3 B10_3 59.4(3) . . ?
B12_3 B11_3 B10_3 59.8(3) . . ?
B2_3 B11_3 B7_3 59.5(3) . . ?
Cl11_3 B11_3 B7_3 121.6(3) . . ?
B6_3 B11_3 B7_3 108.3(3) . . ?
B12_3 B11_3 B7_3 59.2(3) . . ?
B10_3 B11_3 B7_3 108.0(3) . . ?
O1_4 B12_3 B7_3 128.4(4) . . ?
O1_5 B12_3 B7_3 114.9(8) . . ?
O1_4 B12_3 B8_3 121.2(5) . . ?
O1_5 B12_3 B8_3 120.7(10) . . ?
B7_3 B12_3 B8_3 61.3(3) . . ?
O1_4 B12_3 B9_3 113.0(4) . . ?
O1_5 B12_3 B9_3 126.2(8) . . ?
B7_3 B12_3 B9_3 110.6(3) . . ?
B8_3 B12_3 B9_3 61.2(3) . . ?
O1_4 B12_3 B11_3 123.6(5) . . ?
O1_5 B12_3 B11_3 116.2(9) . . ?
B7_3 B12_3 B11_3 61.1(3) . . ?
B8_3 B12_3 B11_3 110.7(3) . . ?
B9_3 B12_3 B11_3 110.1(3) . . ?
O1_4 B12_3 B10_3 114.3(5) . . ?
O1_5 B12_3 B10_3 123.1(9) . . ?
B7_3 B12_3 B10_3 110.1(3) . . ?
B8_3 B12_3 B10_3 110.6(3) . . ?
B9_3 B12_3 B10_3 60.9(3) . . ?
B11_3 B12_3 B10_3 60.5(3) . . ?
B12_3 O1_4 S1_4 139.1(5) . . ?
S1_4 O2_4 Si1_4 141.0(6) . . ?
O3_4 S1_4 O2_4 114.1(4) . . ?
O3_4 S1_4 O1_4 117.2(4) . . ?
O2_4 S1_4 O1_4 110.1(5) . . ?
O3_4 S1_4 C2_4 111.1(3) . . ?
O2_4 S1_4 C2_4 106.7(4) . . ?
O1_4 S1_4 C2_4 95.7(4) . . ?
F2_4 C2_4 F1_4 110.1(13) . . ?
F2_4 C2_4 F3_4 112.4(7) . . ?
F1_4 C2_4 F3_4 110.4(11) . . ?
F2_4 C2_4 S1_4 109.4(5) . . ?
F1_4 C2_4 S1_4 108.6(11) . . ?
F3_4 C2_4 S1_4 105.7(6) . . ?
C5_4 Si1_4 C3_4 127.5(5) . . ?
C5_4 Si1_4 O2_4 105.4(5) . . ?
C3_4 Si1_4 O2_4 104.3(4) . . ?
C5_4 Si1_4 C7_4 112.7(5) . . ?
C3_4 Si1_4 C7_4 104.2(5) . . ?
O2_4 Si1_4 C7_4 98.8(4) . . ?
C4_4 C3_4 Si1_4 113.5(6) . . ?
C4_4 C3_4 H3A_4 108.9 . . ?
Si1_4 C3_4 H3A_4 108.9 . . ?
C4_4 C3_4 H3B_4 108.9 . . ?
Si1_4 C3_4 H3B_4 108.9 . . ?
H3A_4 C3_4 H3B_4 107.7 . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C3_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C6_4 C5_4 Si1_4 115.4(9) . . ?
C6_4 C5_4 H5A_4 108.4 . . ?
Si1_4 C5_4 H5A_4 108.4 . . ?
C6_4 C5_4 H5B_4 108.4 . . ?
Si1_4 C5_4 H5B_4 108.4 . . ?
H5A_4 C5_4 H5B_4 107.5 . . ?
C5_4 C6_4 H6A_4 109.5 . . ?
C5_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C5_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C8_4 C7_4 Si1_4 118.0(9) . . ?
C8_4 C7_4 H7A_4 107.8 . . ?
Si1_4 C7_4 H7A_4 107.8 . . ?
C8_4 C7_4 H7B_4 107.8 . . ?
Si1_4 C7_4 H7B_4 107.8 . . ?
H7A_4 C7_4 H7B_4 107.2 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
S1_5 O1_5 B12_3 140.2(18) . . ?
S1_5 O2_5 Si1_5 149.2(14) . . ?
O3_5 S1_5 O2_5 109.1(9) . . ?
O3_5 S1_5 O1_5 119.3(9) . . ?
O2_5 S1_5 O1_5 110.3(10) . . ?
O3_5 S1_5 C2_5 111.4(7) . . ?
O2_5 S1_5 C2_5 108.2(9) . . ?
O1_5 S1_5 C2_5 97.7(11) . . ?
F2_5 C2_5 F1_5 109(3) . . ?
F2_5 C2_5 F3_5 110.2(16) . . ?
F1_5 C2_5 F3_5 111(2) . . ?
F2_5 C2_5 S1_5 111.1(10) . . ?
F1_5 C2_5 S1_5 110(2) . . ?
F3_5 C2_5 S1_5 105.6(15) . . ?
O2_5 Si1_5 C7_5 106.7(8) . . ?
O2_5 Si1_5 C3_5 104.4(7) . . ?
C7_5 Si1_5 C3_5 117.8(7) . . ?
O2_5 Si1_5 C5_5 102.1(7) . . ?
C7_5 Si1_5 C5_5 111.7(7) . . ?
C3_5 Si1_5 C5_5 112.3(8) . . ?
C4_5 C3_5 Si1_5 116.6(11) . . ?
C4_5 C3_5 H3A_5 108.1 . . ?
Si1_5 C3_5 H3A_5 108.1 . . ?
C4_5 C3_5 H3B_5 108.1 . . ?
Si1_5 C3_5 H3B_5 108.1 . . ?
H3A_5 C3_5 H3B_5 107.3 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C6_5 C5_5 Si1_5 109.1(12) . . ?
C6_5 C5_5 H5A_5 109.9 . . ?
Si1_5 C5_5 H5A_5 109.9 . . ?
C6_5 C5_5 H5B_5 109.9 . . ?
Si1_5 C5_5 H5B_5 109.9 . . ?
H5A_5 C5_5 H5B_5 108.3 . . ?
C5_5 C6_5 H6A_5 109.5 . . ?
C5_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C5_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C8_5 C7_5 Si1_5 115.7(12) . . ?
C8_5 C7_5 H7A_5 108.4 . . ?
Si1_5 C7_5 H7A_5 108.4 . . ?
C8_5 C7_5 H7B_5 108.4 . . ?
Si1_5 C7_5 H7B_5 108.4 . . ?
H7A_5 C7_5 H7B_5 107.4 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?

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
B6_1 C1_1 B2_1 Cl2_1 108.3(4) . . . . ?
B4_1 C1_1 B2_1 Cl2_1 -144.7(4) . . . . ?
B5_1 C1_1 B2_1 Cl2_1 145.1(4) . . . . ?
B3_1 C1_1 B2_1 Cl2_1 -108.6(4) . . . . ?
B6_1 C1_1 B2_1 B11_1 -40.0(3) . . . . ?
B4_1 C1_1 B2_1 B11_1 66.9(4) . . . . ?
B5_1 C1_1 B2_1 B11_1 -3.2(5) . . . . ?
B3_1 C1_1 B2_1 B11_1 103.0(4) . . . . ?
B6_1 C1_1 B2_1 B7_1 -103.3(4) . . . . ?
B4_1 C1_1 B2_1 B7_1 3.7(5) . . . . ?
B5_1 C1_1 B2_1 B7_1 -66.5(4) . . . . ?
B3_1 C1_1 B2_1 B7_1 39.7(3) . . . . ?
B4_1 C1_1 B2_1 B6_1 107.0(4) . . . . ?
B5_1 C1_1 B2_1 B6_1 36.8(4) . . . . ?
B3_1 C1_1 B2_1 B6_1 143.0(4) . . . . ?
B6_1 C1_1 B2_1 B3_1 -143.0(4) . . . . ?
B4_1 C1_1 B2_1 B3_1 -36.1(4) . . . . ?
B5_1 C1_1 B2_1 B3_1 -106.2(4) . . . . ?
B6_1 C1_1 B3_1 Cl3_1 144.3(4) . . . . ?
B2_1 C1_1 B3_1 Cl3_1 107.8(4) . . . . ?
B4_1 C1_1 B3_1 Cl3_1 -109.1(4) . . . . ?
B5_1 C1_1 B3_1 Cl3_1 -145.6(4) . . . . ?
B6_1 C1_1 B3_1 B8_1 -66.6(5) . . . . ?
B2_1 C1_1 B3_1 B8_1 -103.0(4) . . . . ?
B4_1 C1_1 B3_1 B8_1 40.1(3) . . . . ?
B5_1 C1_1 B3_1 B8_1 3.6(5) . . . . ?
B6_1 C1_1 B3_1 B7_1 -3.2(5) . . . . ?
B2_1 C1_1 B3_1 B7_1 -39.7(3) . . . . ?
B4_1 C1_1 B3_1 B7_1 103.4(4) . . . . ?
B5_1 C1_1 B3_1 B7_1 66.9(5) . . . . ?
B6_1 C1_1 B3_1 B4_1 -106.7(4) . . . . ?
B2_1 C1_1 B3_1 B4_1 -143.1(4) . . . . ?
B5_1 C1_1 B3_1 B4_1 -36.5(4) . . . . ?
B6_1 C1_1 B3_1 B2_1 36.4(4) . . . . ?
B4_1 C1_1 B3_1 B2_1 143.1(4) . . . . ?
B5_1 C1_1 B3_1 B2_1 106.6(4) . . . . ?
Cl2_1 B2_1 B3_1 C1_1 111.5(4) . . . . ?
B11_1 B2_1 B3_1 C1_1 -96.4(4) . . . . ?
B7_1 B2_1 B3_1 C1_1 -134.3(4) . . . . ?
B6_1 B2_1 B3_1 C1_1 -32.6(3) . . . . ?
C1_1 B2_1 B3_1 Cl3_1 -111.3(4) . . . . ?
Cl2_1 B2_1 B3_1 Cl3_1 0.2(5) . . . . ?
B11_1 B2_1 B3_1 Cl3_1 152.3(3) . . . . ?
B7_1 B2_1 B3_1 Cl3_1 114.4(4) . . . . ?
B6_1 B2_1 B3_1 Cl3_1 -143.9(3) . . . . ?
C1_1 B2_1 B3_1 B8_1 96.3(4) . . . . ?
Cl2_1 B2_1 B3_1 B8_1 -152.2(3) . . . . ?
B11_1 B2_1 B3_1 B8_1 -0.1(5) . . . . ?
B7_1 B2_1 B3_1 B8_1 -38.0(3) . . . . ?
B6_1 B2_1 B3_1 B8_1 63.7(4) . . . . ?
C1_1 B2_1 B3_1 B7_1 134.3(4) . . . . ?
Cl2_1 B2_1 B3_1 B7_1 -114.3(4) . . . . ?
B11_1 B2_1 B3_1 B7_1 37.9(3) . . . . ?
B6_1 B2_1 B3_1 B7_1 101.7(4) . . . . ?
C1_1 B2_1 B3_1 B4_1 32.5(3) . . . . ?
Cl2_1 B2_1 B3_1 B4_1 143.9(3) . . . . ?
B11_1 B2_1 B3_1 B4_1 -63.9(4) . . . . ?
B7_1 B2_1 B3_1 B4_1 -101.8(4) . . . . ?
B6_1 B2_1 B3_1 B4_1 -0.1(4) . . . . ?
B6_1 C1_1 B4_1 Cl4_1 -143.7(4) . . . . ?
B2_1 C1_1 B4_1 Cl4_1 145.6(3) . . . . ?
B5_1 C1_1 B4_1 Cl4_1 -108.0(4) . . . . ?
B3_1 C1_1 B4_1 Cl4_1 109.4(4) . . . . ?
B6_1 C1_1 B4_1 B9_1 4.2(5) . . . . ?
B2_1 C1_1 B4_1 B9_1 -66.5(4) . . . . ?
B5_1 C1_1 B4_1 B9_1 39.9(3) . . . . ?
B3_1 C1_1 B4_1 B9_1 -102.7(4) . . . . ?
B6_1 C1_1 B4_1 B3_1 106.9(4) . . . . ?
B2_1 C1_1 B4_1 B3_1 36.1(4) . . . . ?
B5_1 C1_1 B4_1 B3_1 142.6(4) . . . . ?
B6_1 C1_1 B4_1 B5_1 -35.7(4) . . . . ?
B2_1 C1_1 B4_1 B5_1 -106.4(4) . . . . ?
B3_1 C1_1 B4_1 B5_1 -142.6(4) . . . . ?
B6_1 C1_1 B4_1 B8_1 67.2(4) . . . . ?
B2_1 C1_1 B4_1 B8_1 -3.5(5) . . . . ?
B5_1 C1_1 B4_1 B8_1 102.9(4) . . . . ?
B3_1 C1_1 B4_1 B8_1 -39.7(3) . . . . ?
Cl3_1 B3_1 B4_1 C1_1 111.0(4) . . . . ?
B8_1 B3_1 B4_1 C1_1 -134.2(4) . . . . ?
B7_1 B3_1 B4_1 C1_1 -95.7(4) . . . . ?
B2_1 B3_1 B4_1 C1_1 -32.4(3) . . . . ?
C1_1 B3_1 B4_1 Cl4_1 -110.1(4) . . . . ?
Cl3_1 B3_1 B4_1 Cl4_1 0.9(6) . . . . ?
B8_1 B3_1 B4_1 Cl4_1 115.7(4) . . . . ?
B7_1 B3_1 B4_1 Cl4_1 154.2(4) . . . . ?
B2_1 B3_1 B4_1 Cl4_1 -142.5(4) . . . . ?
C1_1 B3_1 B4_1 B9_1 96.3(4) . . . . ?
Cl3_1 B3_1 B4_1 B9_1 -152.7(4) . . . . ?
B8_1 B3_1 B4_1 B9_1 -37.9(4) . . . . ?
B7_1 B3_1 B4_1 B9_1 0.6(5) . . . . ?
B2_1 B3_1 B4_1 B9_1 63.9(4) . . . . ?
C1_1 B3_1 B4_1 B5_1 33.2(3) . . . . ?
Cl3_1 B3_1 B4_1 B5_1 144.1(4) . . . . ?
B8_1 B3_1 B4_1 B5_1 -101.0(4) . . . . ?
B7_1 B3_1 B4_1 B5_1 -62.5(5) . . . . ?
B2_1 B3_1 B4_1 B5_1 0.8(5) . . . . ?
C1_1 B3_1 B4_1 B8_1 134.2(4) . . . . ?
Cl3_1 B3_1 B4_1 B8_1 -114.8(4) . . . . ?
B7_1 B3_1 B4_1 B8_1 38.5(4) . . . . ?
B2_1 B3_1 B4_1 B8_1 101.8(4) . . . . ?
B6_1 C1_1 B5_1 Cl5_1 -107.7(5) . . . . ?
B2_1 C1_1 B5_1 Cl5_1 -144.7(4) . . . . ?
B4_1 C1_1 B5_1 Cl5_1 108.7(5) . . . . ?
B3_1 C1_1 B5_1 Cl5_1 145.2(4) . . . . ?
B6_1 C1_1 B5_1 B10_1 40.3(4) . . . . ?
B2_1 C1_1 B5_1 B10_1 3.3(5) . . . . ?
B4_1 C1_1 B5_1 B10_1 -103.3(4) . . . . ?
B3_1 C1_1 B5_1 B10_1 -66.8(5) . . . . ?
B6_1 C1_1 B5_1 B9_1 103.6(4) . . . . ?
B2_1 C1_1 B5_1 B9_1 66.6(5) . . . . ?
B4_1 C1_1 B5_1 B9_1 -40.0(4) . . . . ?
B3_1 C1_1 B5_1 B9_1 -3.5(5) . . . . ?
B2_1 C1_1 B5_1 B6_1 -37.0(4) . . . . ?
B4_1 C1_1 B5_1 B6_1 -143.6(4) . . . . ?
B3_1 C1_1 B5_1 B6_1 -107.1(4) . . . . ?
B6_1 C1_1 B5_1 B4_1 143.6(4) . . . . ?
B2_1 C1_1 B5_1 B4_1 106.6(4) . . . . ?
B3_1 C1_1 B5_1 B4_1 36.5(4) . . . . ?
Cl4_1 B4_1 B5_1 C1_1 110.5(4) . . . . ?
B9_1 B4_1 B5_1 C1_1 -134.0(4) . . . . ?
B3_1 B4_1 B5_1 C1_1 -33.2(3) . . . . ?
B8_1 B4_1 B5_1 C1_1 -96.2(4) . . . . ?
C1_1 B4_1 B5_1 Cl5_1 -110.4(4) . . . . ?
Cl4_1 B4_1 B5_1 Cl5_1 0.1(6) . . . . ?
B9_1 B4_1 B5_1 Cl5_1 115.7(5) . . . . ?
B3_1 B4_1 B5_1 Cl5_1 -143.6(4) . . . . ?
B8_1 B4_1 B5_1 Cl5_1 153.4(4) . . . . ?
C1_1 B4_1 B5_1 B10_1 95.7(4) . . . . ?
Cl4_1 B4_1 B5_1 B10_1 -153.8(4) . . . . ?
B9_1 B4_1 B5_1 B10_1 -38.3(4) . . . . ?
B3_1 B4_1 B5_1 B10_1 62.5(5) . . . . ?
B8_1 B4_1 B5_1 B10_1 -0.6(5) . . . . ?
C1_1 B4_1 B5_1 B9_1 134.0(4) . . . . ?
Cl4_1 B4_1 B5_1 B9_1 -115.5(4) . . . . ?
B3_1 B4_1 B5_1 B9_1 100.7(4) . . . . ?
B8_1 B4_1 B5_1 B9_1 37.7(4) . . . . ?
C1_1 B4_1 B5_1 B6_1 32.1(3) . . . . ?
Cl4_1 B4_1 B5_1 B6_1 142.6(4) . . . . ?
B9_1 B4_1 B5_1 B6_1 -101.9(4) . . . . ?
B3_1 B4_1 B5_1 B6_1 -1.1(5) . . . . ?
B8_1 B4_1 B5_1 B6_1 -64.2(5) . . . . ?
B2_1 C1_1 B6_1 Cl6_1 -109.5(4) . . . . ?
B4_1 C1_1 B6_1 Cl6_1 143.9(4) . . . . ?
B5_1 C1_1 B6_1 Cl6_1 108.2(4) . . . . ?
B3_1 C1_1 B6_1 Cl6_1 -145.8(4) . . . . ?
B2_1 C1_1 B6_1 B10_1 102.3(4) . . . . ?
B4_1 C1_1 B6_1 B10_1 -4.3(5) . . . . ?
B5_1 C1_1 B6_1 B10_1 -40.0(3) . . . . ?
B3_1 C1_1 B6_1 B10_1 66.0(5) . . . . ?
B2_1 C1_1 B6_1 B5_1 142.3(4) . . . . ?
B4_1 C1_1 B6_1 B5_1 35.7(4) . . . . ?
B3_1 C1_1 B6_1 B5_1 106.0(4) . . . . ?
B2_1 C1_1 B6_1 B11_1 39.4(3) . . . . ?
B4_1 C1_1 B6_1 B11_1 -67.2(5) . . . . ?
B5_1 C1_1 B6_1 B11_1 -102.9(4) . . . . ?
B3_1 C1_1 B6_1 B11_1 3.1(5) . . . . ?
B4_1 C1_1 B6_1 B2_1 -106.6(4) . . . . ?
B5_1 C1_1 B6_1 B2_1 -142.3(4) . . . . ?
B3_1 C1_1 B6_1 B2_1 -36.3(4) . . . . ?
Cl5_1 B5_1 B6_1 C1_1 110.7(4) . . . . ?
B10_1 B5_1 B6_1 C1_1 -133.6(4) . . . . ?
B9_1 B5_1 B6_1 C1_1 -95.6(4) . . . . ?
B4_1 B5_1 B6_1 C1_1 -32.1(3) . . . . ?
C1_1 B5_1 B6_1 Cl6_1 -110.7(4) . . . . ?
Cl5_1 B5_1 B6_1 Cl6_1 0.0(6) . . . . ?
B10_1 B5_1 B6_1 Cl6_1 115.7(4) . . . . ?
B9_1 B5_1 B6_1 Cl6_1 153.7(3) . . . . ?
B4_1 B5_1 B6_1 Cl6_1 -142.8(4) . . . . ?
C1_1 B5_1 B6_1 B10_1 133.6(4) . . . . ?
Cl5_1 B5_1 B6_1 B10_1 -115.7(4) . . . . ?
B9_1 B5_1 B6_1 B10_1 38.1(3) . . . . ?
B4_1 B5_1 B6_1 B10_1 101.5(4) . . . . ?
C1_1 B5_1 B6_1 B11_1 95.9(4) . . . . ?
Cl5_1 B5_1 B6_1 B11_1 -153.5(3) . . . . ?
B10_1 B5_1 B6_1 B11_1 -37.8(3) . . . . ?
B9_1 B5_1 B6_1 B11_1 0.3(5) . . . . ?
B4_1 B5_1 B6_1 B11_1 63.7(4) . . . . ?
C1_1 B5_1 B6_1 B2_1 33.2(3) . . . . ?
Cl5_1 B5_1 B6_1 B2_1 143.9(3) . . . . ?
B10_1 B5_1 B6_1 B2_1 -100.4(4) . . . . ?
B9_1 B5_1 B6_1 B2_1 -62.4(4) . . . . ?
B4_1 B5_1 B6_1 B2_1 1.1(5) . . . . ?
Cl2_1 B2_1 B6_1 C1_1 -111.3(4) . . . . ?
B11_1 B2_1 B6_1 C1_1 134.2(4) . . . . ?
B7_1 B2_1 B6_1 C1_1 96.0(4) . . . . ?
B3_1 B2_1 B6_1 C1_1 32.8(3) . . . . ?
C1_1 B2_1 B6_1 Cl6_1 110.0(4) . . . . ?
Cl2_1 B2_1 B6_1 Cl6_1 -1.3(6) . . . . ?
B11_1 B2_1 B6_1 Cl6_1 -115.8(5) . . . . ?
B7_1 B2_1 B6_1 Cl6_1 -154.0(4) . . . . ?
B3_1 B2_1 B6_1 Cl6_1 142.8(4) . . . . ?
C1_1 B2_1 B6_1 B10_1 -96.2(4) . . . . ?
Cl2_1 B2_1 B6_1 B10_1 152.5(4) . . . . ?
B11_1 B2_1 B6_1 B10_1 38.1(4) . . . . ?
B7_1 B2_1 B6_1 B10_1 -0.1(5) . . . . ?
B3_1 B2_1 B6_1 B10_1 -63.4(5) . . . . ?
C1_1 B2_1 B6_1 B5_1 -33.4(3) . . . . ?
Cl2_1 B2_1 B6_1 B5_1 -144.7(4) . . . . ?
B11_1 B2_1 B6_1 B5_1 100.9(4) . . . . ?
B7_1 B2_1 B6_1 B5_1 62.7(5) . . . . ?
B3_1 B2_1 B6_1 B5_1 -0.6(5) . . . . ?
C1_1 B2_1 B6_1 B11_1 -134.2(4) . . . . ?
Cl2_1 B2_1 B6_1 B11_1 114.5(4) . . . . ?
B7_1 B2_1 B6_1 B11_1 -38.2(4) . . . . ?
B3_1 B2_1 B6_1 B11_1 -101.5(4) . . . . ?
C1_1 B3_1 B7_1 B12_1 -60.8(4) . . . . ?
Cl3_1 B3_1 B7_1 B12_1 152.6(4) . . . . ?
B8_1 B3_1 B7_1 B12_1 38.5(3) . . . . ?
B4_1 B3_1 B7_1 B12_1 0.3(5) . . . . ?
B2_1 B3_1 B7_1 B12_1 -99.7(4) . . . . ?
C1_1 B3_1 B7_1 Cl7_1 151.0(4) . . . . ?
Cl3_1 B3_1 B7_1 Cl7_1 4.4(6) . . . . ?
B8_1 B3_1 B7_1 Cl7_1 -109.7(4) . . . . ?
B4_1 B3_1 B7_1 Cl7_1 -147.9(4) . . . . ?
B2_1 B3_1 B7_1 Cl7_1 112.1(4) . . . . ?
C1_1 B3_1 B7_1 B2_1 38.9(3) . . . . ?
Cl3_1 B3_1 B7_1 B2_1 -107.6(4) . . . . ?
B8_1 B3_1 B7_1 B2_1 138.2(4) . . . . ?
B4_1 B3_1 B7_1 B2_1 100.0(4) . . . . ?
C1_1 B3_1 B7_1 B11_1 1.9(5) . . . . ?
Cl3_1 B3_1 B7_1 B11_1 -144.7(4) . . . . ?
B8_1 B3_1 B7_1 B11_1 101.2(4) . . . . ?
B4_1 B3_1 B7_1 B11_1 63.0(5) . . . . ?
B2_1 B3_1 B7_1 B11_1 -37.0(4) . . . . ?
C1_1 B3_1 B7_1 B8_1 -99.3(4) . . . . ?
Cl3_1 B3_1 B7_1 B8_1 114.1(5) . . . . ?
B4_1 B3_1 B7_1 B8_1 -38.2(4) . . . . ?
B2_1 B3_1 B7_1 B8_1 -138.2(4) . . . . ?
C1_1 B2_1 B7_1 B12_1 60.6(4) . . . . ?
Cl2_1 B2_1 B7_1 B12_1 -151.9(4) . . . . ?
B11_1 B2_1 B7_1 B12_1 -38.4(4) . . . . ?
B6_1 B2_1 B7_1 B12_1 -0.5(5) . . . . ?
B3_1 B2_1 B7_1 B12_1 99.9(4) . . . . ?
C1_1 B2_1 B7_1 Cl7_1 -150.3(3) . . . . ?
Cl2_1 B2_1 B7_1 Cl7_1 -2.7(6) . . . . ?
B11_1 B2_1 B7_1 Cl7_1 110.8(4) . . . . ?
B6_1 B2_1 B7_1 Cl7_1 148.7(4) . . . . ?
B3_1 B2_1 B7_1 Cl7_1 -111.0(4) . . . . ?
C1_1 B2_1 B7_1 B3_1 -39.3(3) . . . . ?
Cl2_1 B2_1 B7_1 B3_1 108.2(4) . . . . ?
B11_1 B2_1 B7_1 B3_1 -138.2(4) . . . . ?
B6_1 B2_1 B7_1 B3_1 -100.4(4) . . . . ?
C1_1 B2_1 B7_1 B11_1 98.9(4) . . . . ?
Cl2_1 B2_1 B7_1 B11_1 -113.5(5) . . . . ?
B6_1 B2_1 B7_1 B11_1 37.9(4) . . . . ?
B3_1 B2_1 B7_1 B11_1 138.2(4) . . . . ?
C1_1 B2_1 B7_1 B8_1 -2.2(4) . . . . ?
Cl2_1 B2_1 B7_1 B8_1 145.3(4) . . . . ?
B11_1 B2_1 B7_1 B8_1 -101.1(4) . . . . ?
B6_1 B2_1 B7_1 B8_1 -63.3(5) . . . . ?
B3_1 B2_1 B7_1 B8_1 37.1(3) . . . . ?
C1_1 B3_1 B8_1 Cl8_1 -150.6(3) . . . . ?
Cl3_1 B3_1 B8_1 Cl8_1 -2.4(6) . . . . ?
B7_1 B3_1 B8_1 Cl8_1 111.0(4) . . . . ?
B4_1 B3_1 B8_1 Cl8_1 -111.4(4) . . . . ?
B2_1 B3_1 B8_1 Cl8_1 148.4(3) . . . . ?
C1_1 B3_1 B8_1 B12_1 60.4(4) . . . . ?
Cl3_1 B3_1 B8_1 B12_1 -151.4(4) . . . . ?
B7_1 B3_1 B8_1 B12_1 -38.0(3) . . . . ?
B4_1 B3_1 B8_1 B12_1 99.6(4) . . . . ?
B2_1 B3_1 B8_1 B12_1 -0.6(4) . . . . ?
C1_1 B3_1 B8_1 B4_1 -39.2(3) . . . . ?
Cl3_1 B3_1 B8_1 B4_1 109.0(4) . . . . ?
B7_1 B3_1 B8_1 B4_1 -137.6(4) . . . . ?
B2_1 B3_1 B8_1 B4_1 -100.2(4) . . . . ?
C1_1 B3_1 B8_1 B7_1 98.4(4) . . . . ?
Cl3_1 B3_1 B8_1 B7_1 -113.4(4) . . . . ?
B4_1 B3_1 B8_1 B7_1 137.6(4) . . . . ?
B2_1 B3_1 B8_1 B7_1 37.4(3) . . . . ?
C1_1 B3_1 B8_1 B9_1 -2.1(5) . . . . ?
Cl3_1 B3_1 B8_1 B9_1 146.0(4) . . . . ?
B7_1 B3_1 B8_1 B9_1 -100.5(4) . . . . ?
B4_1 B3_1 B8_1 B9_1 37.1(4) . . . . ?
B2_1 B3_1 B8_1 B9_1 -63.1(5) . . . . ?
C1_1 B4_1 B8_1 Cl8_1 150.7(3) . . . . ?
Cl4_1 B4_1 B8_1 Cl8_1 3.4(6) . . . . ?
B9_1 B4_1 B8_1 Cl8_1 -110.6(4) . . . . ?
B3_1 B4_1 B8_1 Cl8_1 111.3(4) . . . . ?
B5_1 B4_1 B8_1 Cl8_1 -147.9(4) . . . . ?
C1_1 B4_1 B8_1 B12_1 -59.9(4) . . . . ?
Cl4_1 B4_1 B8_1 B12_1 152.8(4) . . . . ?
B9_1 B4_1 B8_1 B12_1 38.7(4) . . . . ?
B3_1 B4_1 B8_1 B12_1 -99.3(4) . . . . ?
B5_1 B4_1 B8_1 B12_1 1.5(5) . . . . ?
C1_1 B4_1 B8_1 B3_1 39.4(3) . . . . ?
Cl4_1 B4_1 B8_1 B3_1 -107.9(5) . . . . ?
B9_1 B4_1 B8_1 B3_1 138.0(4) . . . . ?
B5_1 B4_1 B8_1 B3_1 100.8(4) . . . . ?
C1_1 B4_1 B8_1 B7_1 1.9(5) . . . . ?
Cl4_1 B4_1 B8_1 B7_1 -145.4(4) . . . . ?
B9_1 B4_1 B8_1 B7_1 100.5(4) . . . . ?
B3_1 B4_1 B8_1 B7_1 -37.5(3) . . . . ?
B5_1 B4_1 B8_1 B7_1 63.3(5) . . . . ?
C1_1 B4_1 B8_1 B9_1 -98.7(4) . . . . ?
Cl4_1 B4_1 B8_1 B9_1 114.0(5) . . . . ?
B3_1 B4_1 B8_1 B9_1 -138.0(4) . . . . ?
B5_1 B4_1 B8_1 B9_1 -37.2(4) . . . . ?
B12_1 B7_1 B8_1 Cl8_1 112.8(4) . . . . ?
Cl7_1 B7_1 B8_1 Cl8_1 0.0(6) . . . . ?
B3_1 B7_1 B8_1 Cl8_1 -111.0(4) . . . . ?
B2_1 B7_1 B8_1 Cl8_1 -148.7(3) . . . . ?
B11_1 B7_1 B8_1 Cl8_1 148.6(3) . . . . ?
Cl7_1 B7_1 B8_1 B12_1 -112.8(4) . . . . ?
B3_1 B7_1 B8_1 B12_1 136.2(4) . . . . ?
B2_1 B7_1 B8_1 B12_1 98.6(4) . . . . ?
B11_1 B7_1 B8_1 B12_1 35.8(3) . . . . ?
B12_1 B7_1 B8_1 B3_1 -136.2(4) . . . . ?
Cl7_1 B7_1 B8_1 B3_1 111.0(4) . . . . ?
B2_1 B7_1 B8_1 B3_1 -37.6(3) . . . . ?
B11_1 B7_1 B8_1 B3_1 -100.4(4) . . . . ?
B12_1 B7_1 B8_1 B4_1 -98.4(4) . . . . ?
Cl7_1 B7_1 B8_1 B4_1 148.8(3) . . . . ?
B3_1 B7_1 B8_1 B4_1 37.8(3) . . . . ?
B2_1 B7_1 B8_1 B4_1 0.2(5) . . . . ?
B11_1 B7_1 B8_1 B4_1 -62.5(4) . . . . ?
B12_1 B7_1 B8_1 B9_1 -35.9(3) . . . . ?
Cl7_1 B7_1 B8_1 B9_1 -148.7(3) . . . . ?
B3_1 B7_1 B8_1 B9_1 100.3(4) . . . . ?
B2_1 B7_1 B8_1 B9_1 62.7(4) . . . . ?
B11_1 B7_1 B8_1 B9_1 0.0(5) . . . . ?
C1_1 B5_1 B9_1 Cl9_1 152.5(4) . . . . ?
Cl5_1 B5_1 B9_1 Cl9_1 5.4(7) . . . . ?
B10_1 B5_1 B9_1 Cl9_1 -108.9(5) . . . . ?
B6_1 B5_1 B9_1 Cl9_1 -146.5(4) . . . . ?
B4_1 B5_1 B9_1 Cl9_1 113.2(5) . . . . ?
C1_1 B5_1 B9_1 B4_1 39.3(4) . . . . ?
Cl5_1 B5_1 B9_1 B4_1 -107.8(5) . . . . ?
B10_1 B5_1 B9_1 B4_1 137.9(4) . . . . ?
B6_1 B5_1 B9_1 B4_1 100.3(4) . . . . ?
C1_1 B5_1 B9_1 B12_1 -60.4(5) . . . . ?
Cl5_1 B5_1 B9_1 B12_1 152.5(4) . . . . ?
B10_1 B5_1 B9_1 B12_1 38.1(3) . . . . ?
B6_1 B5_1 B9_1 B12_1 0.5(5) . . . . ?
B4_1 B5_1 B9_1 B12_1 -99.7(4) . . . . ?
C1_1 B5_1 B9_1 B10_1 -98.6(4) . . . . ?
Cl5_1 B5_1 B9_1 B10_1 114.3(5) . . . . ?
B6_1 B5_1 B9_1 B10_1 -37.6(4) . . . . ?
B4_1 B5_1 B9_1 B10_1 -137.9(4) . . . . ?
C1_1 B5_1 B9_1 B8_1 1.9(5) . . . . ?
Cl5_1 B5_1 B9_1 B8_1 -145.2(4) . . . . ?
B10_1 B5_1 B9_1 B8_1 100.5(4) . . . . ?
B6_1 B5_1 B9_1 B8_1 62.9(5) . . . . ?
B4_1 B5_1 B9_1 B8_1 -37.4(4) . . . . ?
C1_1 B4_1 B9_1 Cl9_1 -151.6(4) . . . . ?
Cl4_1 B4_1 B9_1 Cl9_1 -5.3(6) . . . . ?
B3_1 B4_1 B9_1 Cl9_1 146.9(4) . . . . ?
B5_1 B4_1 B9_1 Cl9_1 -112.1(5) . . . . ?
B8_1 B4_1 B9_1 Cl9_1 109.6(5) . . . . ?
C1_1 B4_1 B9_1 B5_1 -39.5(3) . . . . ?
Cl4_1 B4_1 B9_1 B5_1 106.8(4) . . . . ?
B3_1 B4_1 B9_1 B5_1 -101.0(4) . . . . ?
B8_1 B4_1 B9_1 B5_1 -138.3(4) . . . . ?
C1_1 B4_1 B9_1 B12_1 60.2(4) . . . . ?
Cl4_1 B4_1 B9_1 B12_1 -153.5(4) . . . . ?
B3_1 B4_1 B9_1 B12_1 -1.3(5) . . . . ?
B5_1 B4_1 B9_1 B12_1 99.7(4) . . . . ?
B8_1 B4_1 B9_1 B12_1 -38.6(4) . . . . ?
C1_1 B4_1 B9_1 B10_1 -2.2(5) . . . . ?
Cl4_1 B4_1 B9_1 B10_1 144.1(4) . . . . ?
B3_1 B4_1 B9_1 B10_1 -63.7(5) . . . . ?
B5_1 B4_1 B9_1 B10_1 37.3(4) . . . . ?
B8_1 B4_1 B9_1 B10_1 -101.0(4) . . . . ?
C1_1 B4_1 B9_1 B8_1 98.8(4) . . . . ?
Cl4_1 B4_1 B9_1 B8_1 -114.9(5) . . . . ?
B3_1 B4_1 B9_1 B8_1 37.3(4) . . . . ?
B5_1 B4_1 B9_1 B8_1 138.3(4) . . . . ?
Cl8_1 B8_1 B9_1 Cl9_1 -2.5(6) . . . . ?
B12_1 B8_1 B9_1 Cl9_1 110.6(4) . . . . ?
B3_1 B8_1 B9_1 Cl9_1 -151.1(4) . . . . ?
B4_1 B8_1 B9_1 Cl9_1 -113.6(5) . . . . ?
B7_1 B8_1 B9_1 Cl9_1 146.2(4) . . . . ?
Cl8_1 B8_1 B9_1 B5_1 148.7(4) . . . . ?
B12_1 B8_1 B9_1 B5_1 -98.2(4) . . . . ?
B3_1 B8_1 B9_1 B5_1 0.1(5) . . . . ?
B4_1 B8_1 B9_1 B5_1 37.6(4) . . . . ?
B7_1 B8_1 B9_1 B5_1 -62.6(5) . . . . ?
Cl8_1 B8_1 B9_1 B4_1 111.1(4) . . . . ?
B12_1 B8_1 B9_1 B4_1 -135.8(4) . . . . ?
B3_1 B8_1 B9_1 B4_1 -37.5(4) . . . . ?
B7_1 B8_1 B9_1 B4_1 -100.2(4) . . . . ?
Cl8_1 B8_1 B9_1 B12_1 -113.2(4) . . . . ?
B3_1 B8_1 B9_1 B12_1 98.3(4) . . . . ?
B4_1 B8_1 B9_1 B12_1 135.8(4) . . . . ?
B7_1 B8_1 B9_1 B12_1 35.6(3) . . . . ?
Cl8_1 B8_1 B9_1 B10_1 -148.6(4) . . . . ?
B12_1 B8_1 B9_1 B10_1 -35.4(4) . . . . ?
B3_1 B8_1 B9_1 B10_1 62.9(5) . . . . ?
B4_1 B8_1 B9_1 B10_1 100.4(4) . . . . ?
B7_1 B8_1 B9_1 B10_1 0.1(5) . . . . ?
C1_1 B5_1 B10_1 Cl10_1 -151.8(4) . . . . ?
Cl5_1 B5_1 B10_1 Cl10_1 -5.3(7) . . . . ?
B9_1 B5_1 B10_1 Cl10_1 109.4(5) . . . . ?
B6_1 B5_1 B10_1 Cl10_1 -112.3(5) . . . . ?
B4_1 B5_1 B10_1 Cl10_1 147.2(4) . . . . ?
C1_1 B5_1 B10_1 B12_1 60.4(5) . . . . ?
Cl5_1 B5_1 B10_1 B12_1 -153.1(4) . . . . ?
B9_1 B5_1 B10_1 B12_1 -38.4(4) . . . . ?
B6_1 B5_1 B10_1 B12_1 99.9(4) . . . . ?
B4_1 B5_1 B10_1 B12_1 -0.6(5) . . . . ?
C1_1 B5_1 B10_1 B6_1 -39.5(3) . . . . ?
Cl5_1 B5_1 B10_1 B6_1 107.0(5) . . . . ?
B9_1 B5_1 B10_1 B6_1 -138.2(4) . . . . ?
B4_1 B5_1 B10_1 B6_1 -100.5(4) . . . . ?
C1_1 B5_1 B10_1 B9_1 98.8(4) . . . . ?
Cl5_1 B5_1 B10_1 B9_1 -114.7(5) . . . . ?
B6_1 B5_1 B10_1 B9_1 138.2(4) . . . . ?
B4_1 B5_1 B10_1 B9_1 37.7(4) . . . . ?
C1_1 B5_1 B10_1 B11_1 -2.0(5) . . . . ?
Cl5_1 B5_1 B10_1 B11_1 144.5(4) . . . . ?
B9_1 B5_1 B10_1 B11_1 -100.8(4) . . . . ?
B6_1 B5_1 B10_1 B11_1 37.4(4) . . . . ?
B4_1 B5_1 B10_1 B11_1 -63.1(5) . . . . ?
C1_1 B6_1 B10_1 B5_1 39.7(3) . . . . ?
Cl6_1 B6_1 B10_1 B5_1 -106.8(5) . . . . ?
B11_1 B6_1 B10_1 B5_1 138.1(4) . . . . ?
B2_1 B6_1 B10_1 B5_1 100.7(4) . . . . ?
C1_1 B6_1 B10_1 Cl10_1 151.5(4) . . . . ?
Cl6_1 B6_1 B10_1 Cl10_1 4.9(7) . . . . ?
B5_1 B6_1 B10_1 Cl10_1 111.7(5) . . . . ?
B11_1 B6_1 B10_1 Cl10_1 -110.1(5) . . . . ?
B2_1 B6_1 B10_1 Cl10_1 -147.5(4) . . . . ?
C1_1 B6_1 B10_1 B12_1 -60.3(5) . . . . ?
Cl6_1 B6_1 B10_1 B12_1 153.1(4) . . . . ?
B5_1 B6_1 B10_1 B12_1 -100.0(4) . . . . ?
B11_1 B6_1 B10_1 B12_1 38.1(4) . . . . ?
B2_1 B6_1 B10_1 B12_1 0.7(5) . . . . ?
C1_1 B6_1 B10_1 B9_1 2.6(5) . . . . ?
Cl6_1 B6_1 B10_1 B9_1 -144.0(4) . . . . ?
B5_1 B6_1 B10_1 B9_1 -37.2(3) . . . . ?
B11_1 B6_1 B10_1 B9_1 101.0(4) . . . . ?
B2_1 B6_1 B10_1 B9_1 63.6(5) . . . . ?
C1_1 B6_1 B10_1 B11_1 -98.4(4) . . . . ?
Cl6_1 B6_1 B10_1 B11_1 115.0(5) . . . . ?
B5_1 B6_1 B10_1 B11_1 -138.1(4) . . . . ?
B2_1 B6_1 B10_1 B11_1 -37.4(4) . . . . ?
Cl9_1 B9_1 B10_1 B5_1 112.7(4) . . . . ?
B4_1 B9_1 B10_1 B5_1 -37.8(3) . . . . ?
B12_1 B9_1 B10_1 B5_1 -136.5(4) . . . . ?
B8_1 B9_1 B10_1 B5_1 -101.1(4) . . . . ?
Cl9_1 B9_1 B10_1 Cl10_1 0.6(6) . . . . ?
B5_1 B9_1 B10_1 Cl10_1 -112.1(4) . . . . ?
B4_1 B9_1 B10_1 Cl10_1 -149.9(3) . . . . ?
B12_1 B9_1 B10_1 Cl10_1 111.5(4) . . . . ?
B8_1 B9_1 B10_1 Cl10_1 146.8(3) . . . . ?
Cl9_1 B9_1 B10_1 B12_1 -110.9(4) . . . . ?
B5_1 B9_1 B10_1 B12_1 136.5(4) . . . . ?
B4_1 B9_1 B10_1 B12_1 98.7(4) . . . . ?
B8_1 B9_1 B10_1 B12_1 35.4(3) . . . . ?
Cl9_1 B9_1 B10_1 B6_1 150.2(4) . . . . ?
B5_1 B9_1 B10_1 B6_1 37.6(3) . . . . ?
B4_1 B9_1 B10_1 B6_1 -0.2(5) . . . . ?
B12_1 B9_1 B10_1 B6_1 -98.9(4) . . . . ?
B8_1 B9_1 B10_1 B6_1 -63.5(5) . . . . ?
Cl9_1 B9_1 B10_1 B11_1 -146.4(4) . . . . ?
B5_1 B9_1 B10_1 B11_1 100.9(4) . . . . ?
B4_1 B9_1 B10_1 B11_1 63.1(4) . . . . ?
B12_1 B9_1 B10_1 B11_1 -35.6(3) . . . . ?
B8_1 B9_1 B10_1 B11_1 -0.2(5) . . . . ?
C1_1 B2_1 B11_1 B12_1 -60.9(4) . . . . ?
Cl2_1 B2_1 B11_1 B12_1 151.6(3) . . . . ?
B7_1 B2_1 B11_1 B12_1 38.0(3) . . . . ?
B6_1 B2_1 B11_1 B12_1 -100.0(4) . . . . ?
B3_1 B2_1 B11_1 B12_1 0.7(4) . . . . ?
C1_1 B2_1 B11_1 Cl11_1 150.4(3) . . . . ?
Cl2_1 B2_1 B11_1 Cl11_1 2.8(6) . . . . ?
B7_1 B2_1 B11_1 Cl11_1 -110.8(4) . . . . ?
B6_1 B2_1 B11_1 Cl11_1 111.2(4) . . . . ?
B3_1 B2_1 B11_1 Cl11_1 -148.1(3) . . . . ?
C1_1 B2_1 B11_1 B6_1 39.1(3) . . . . ?
Cl2_1 B2_1 B11_1 B6_1 -108.4(4) . . . . ?
B7_1 B2_1 B11_1 B6_1 138.0(4) . . . . ?
B3_1 B2_1 B11_1 B6_1 100.7(4) . . . . ?
C1_1 B2_1 B11_1 B7_1 -98.9(4) . . . . ?
Cl2_1 B2_1 B11_1 B7_1 113.6(4) . . . . ?
B6_1 B2_1 B11_1 B7_1 -138.0(4) . . . . ?
B3_1 B2_1 B11_1 B7_1 -37.3(3) . . . . ?
C1_1 B2_1 B11_1 B10_1 1.7(5) . . . . ?
Cl2_1 B2_1 B11_1 B10_1 -145.9(4) . . . . ?
B7_1 B2_1 B11_1 B10_1 100.6(4) . . . . ?
B6_1 B2_1 B11_1 B10_1 -37.4(4) . . . . ?
B3_1 B2_1 B11_1 B10_1 63.2(4) . . . . ?
C1_1 B6_1 B11_1 B2_1 -39.0(3) . . . . ?
Cl6_1 B6_1 B11_1 B2_1 108.0(5) . . . . ?
B10_1 B6_1 B11_1 B2_1 -137.7(4) . . . . ?
B5_1 B6_1 B11_1 B2_1 -100.5(4) . . . . ?
C1_1 B6_1 B11_1 B12_1 60.5(4) . . . . ?
Cl6_1 B6_1 B11_1 B12_1 -152.4(4) . . . . ?
B10_1 B6_1 B11_1 B12_1 -38.2(4) . . . . ?
B5_1 B6_1 B11_1 B12_1 -1.0(5) . . . . ?
B2_1 B6_1 B11_1 B12_1 99.5(4) . . . . ?
C1_1 B6_1 B11_1 Cl11_1 -151.7(4) . . . . ?
Cl6_1 B6_1 B11_1 Cl11_1 -4.7(6) . . . . ?
B10_1 B6_1 B11_1 Cl11_1 109.6(4) . . . . ?
B5_1 B6_1 B11_1 Cl11_1 146.8(4) . . . . ?
B2_1 B6_1 B11_1 Cl11_1 -112.7(5) . . . . ?
C1_1 B6_1 B11_1 B7_1 -1.6(5) . . . . ?
Cl6_1 B6_1 B11_1 B7_1 145.5(4) . . . . ?
B10_1 B6_1 B11_1 B7_1 -100.3(4) . . . . ?
B5_1 B6_1 B11_1 B7_1 -63.0(5) . . . . ?
B2_1 B6_1 B11_1 B7_1 37.4(4) . . . . ?
C1_1 B6_1 B11_1 B10_1 98.7(4) . . . . ?
Cl6_1 B6_1 B11_1 B10_1 -114.3(5) . . . . ?
B5_1 B6_1 B11_1 B10_1 37.2(4) . . . . ?
B2_1 B6_1 B11_1 B10_1 137.7(4) . . . . ?
B12_1 B7_1 B11_1 B2_1 136.3(4) . . . . ?
Cl7_1 B7_1 B11_1 B2_1 -111.4(4) . . . . ?
B3_1 B7_1 B11_1 B2_1 37.6(4) . . . . ?
B8_1 B7_1 B11_1 B2_1 100.5(4) . . . . ?
Cl7_1 B7_1 B11_1 B12_1 112.3(4) . . . . ?
B3_1 B7_1 B11_1 B12_1 -98.8(4) . . . . ?
B2_1 B7_1 B11_1 B12_1 -136.3(4) . . . . ?
B8_1 B7_1 B11_1 B12_1 -35.9(3) . . . . ?
B12_1 B7_1 B11_1 Cl11_1 -111.3(4) . . . . ?
Cl7_1 B7_1 B11_1 Cl11_1 1.0(6) . . . . ?
B3_1 B7_1 B11_1 Cl11_1 149.9(4) . . . . ?
B2_1 B7_1 B11_1 Cl11_1 112.4(4) . . . . ?
B8_1 B7_1 B11_1 Cl11_1 -147.2(4) . . . . ?
B12_1 B7_1 B11_1 B6_1 98.5(4) . . . . ?
Cl7_1 B7_1 B11_1 B6_1 -149.2(4) . . . . ?
B3_1 B7_1 B11_1 B6_1 -0.2(5) . . . . ?
B2_1 B7_1 B11_1 B6_1 -37.8(4) . . . . ?
B8_1 B7_1 B11_1 B6_1 62.7(5) . . . . ?
B12_1 B7_1 B11_1 B10_1 35.8(3) . . . . ?
Cl7_1 B7_1 B11_1 B10_1 148.1(4) . . . . ?
B3_1 B7_1 B11_1 B10_1 -63.0(4) . . . . ?
B2_1 B7_1 B11_1 B10_1 -100.5(4) . . . . ?
B8_1 B7_1 B11_1 B10_1 -0.1(5) . . . . ?
B5_1 B10_1 B11_1 B2_1 0.2(5) . . . . ?
Cl10_1 B10_1 B11_1 B2_1 150.3(4) . . . . ?
B12_1 B10_1 B11_1 B2_1 -98.6(4) . . . . ?
B6_1 B10_1 B11_1 B2_1 37.9(4) . . . . ?
B9_1 B10_1 B11_1 B2_1 -62.9(5) . . . . ?
B5_1 B10_1 B11_1 B12_1 98.8(4) . . . . ?
Cl10_1 B10_1 B11_1 B12_1 -111.1(4) . . . . ?
B6_1 B10_1 B11_1 B12_1 136.5(4) . . . . ?
B9_1 B10_1 B11_1 B12_1 35.7(3) . . . . ?
B5_1 B10_1 B11_1 Cl11_1 -149.2(4) . . . . ?
Cl10_1 B10_1 B11_1 Cl11_1 0.9(6) . . . . ?
B12_1 B10_1 B11_1 Cl11_1 112.0(4) . . . . ?
B6_1 B10_1 B11_1 Cl11_1 -111.5(4) . . . . ?
B9_1 B10_1 B11_1 Cl11_1 147.7(4) . . . . ?
B5_1 B10_1 B11_1 B6_1 -37.7(4) . . . . ?
Cl10_1 B10_1 B11_1 B6_1 112.4(4) . . . . ?
B12_1 B10_1 B11_1 B6_1 -136.5(4) . . . . ?
B9_1 B10_1 B11_1 B6_1 -100.8(4) . . . . ?
B5_1 B10_1 B11_1 B7_1 63.3(5) . . . . ?
Cl10_1 B10_1 B11_1 B7_1 -146.6(4) . . . . ?
B12_1 B10_1 B11_1 B7_1 -35.6(3) . . . . ?
B6_1 B10_1 B11_1 B7_1 101.0(4) . . . . ?
B9_1 B10_1 B11_1 B7_1 0.2(5) . . . . ?
Cl7_1 B7_1 B12_1 O1_2 -3.7(7) . . . . ?
B3_1 B7_1 B12_1 O1_2 -151.4(5) . . . . ?
B2_1 B7_1 B12_1 O1_2 145.2(5) . . . . ?
B11_1 B7_1 B12_1 O1_2 107.0(6) . . . . ?
B8_1 B7_1 B12_1 O1_2 -113.0(5) . . . . ?
Cl7_1 B7_1 B12_1 B11_1 -110.8(4) . . . . ?
B3_1 B7_1 B12_1 B11_1 101.6(4) . . . . ?
B2_1 B7_1 B12_1 B11_1 38.2(4) . . . . ?
B8_1 B7_1 B12_1 B11_1 139.9(4) . . . . ?
Cl7_1 B7_1 B12_1 B8_1 109.3(4) . . . . ?
B3_1 B7_1 B12_1 B8_1 -38.4(3) . . . . ?
B2_1 B7_1 B12_1 B8_1 -101.8(4) . . . . ?
B11_1 B7_1 B12_1 B8_1 -139.9(4) . . . . ?
Cl7_1 B7_1 B12_1 B10_1 -147.9(4) . . . . ?
B3_1 B7_1 B12_1 B10_1 64.4(5) . . . . ?
B2_1 B7_1 B12_1 B10_1 1.0(5) . . . . ?
B11_1 B7_1 B12_1 B10_1 -37.2(4) . . . . ?
B8_1 B7_1 B12_1 B10_1 102.8(4) . . . . ?
Cl7_1 B7_1 B12_1 B9_1 146.5(4) . . . . ?
B3_1 B7_1 B12_1 B9_1 -1.2(5) . . . . ?
B2_1 B7_1 B12_1 B9_1 -64.5(5) . . . . ?
B11_1 B7_1 B12_1 B9_1 -102.7(4) . . . . ?
B8_1 B7_1 B12_1 B9_1 37.2(4) . . . . ?
B2_1 B11_1 B12_1 O1_2 -155.0(4) . . . . ?
Cl11_1 B11_1 B12_1 O1_2 -6.0(6) . . . . ?
B6_1 B11_1 B12_1 O1_2 141.7(4) . . . . ?
B7_1 B11_1 B12_1 O1_2 -116.6(5) . . . . ?
B10_1 B11_1 B12_1 O1_2 103.6(4) . . . . ?
B2_1 B11_1 B12_1 B7_1 -38.4(3) . . . . ?
Cl11_1 B11_1 B12_1 B7_1 110.7(4) . . . . ?
B6_1 B11_1 B12_1 B7_1 -101.7(4) . . . . ?
B10_1 B11_1 B12_1 B7_1 -139.8(4) . . . . ?
B2_1 B11_1 B12_1 B8_1 -1.1(5) . . . . ?
Cl11_1 B11_1 B12_1 B8_1 147.9(4) . . . . ?
B6_1 B11_1 B12_1 B8_1 -64.4(4) . . . . ?
B7_1 B11_1 B12_1 B8_1 37.2(3) . . . . ?
B10_1 B11_1 B12_1 B8_1 -102.5(4) . . . . ?
B2_1 B11_1 B12_1 B10_1 101.4(4) . . . . ?
Cl11_1 B11_1 B12_1 B10_1 -109.6(4) . . . . ?
B6_1 B11_1 B12_1 B10_1 38.1(3) . . . . ?
B7_1 B11_1 B12_1 B10_1 139.8(4) . . . . ?
B2_1 B11_1 B12_1 B9_1 64.6(4) . . . . ?
Cl11_1 B11_1 B12_1 B9_1 -146.3(4) . . . . ?
B6_1 B11_1 B12_1 B9_1 1.3(5) . . . . ?
B7_1 B11_1 B12_1 B9_1 103.0(4) . . . . ?
B10_1 B11_1 B12_1 B9_1 -36.8(4) . . . . ?
Cl8_1 B8_1 B12_1 O1_2 5.1(7) . . . . ?
B3_1 B8_1 B12_1 O1_2 153.5(4) . . . . ?
B4_1 B8_1 B12_1 O1_2 -143.7(5) . . . . ?
B7_1 B8_1 B12_1 O1_2 115.2(5) . . . . ?
B9_1 B8_1 B12_1 O1_2 -105.1(5) . . . . ?
Cl8_1 B8_1 B12_1 B7_1 -110.1(4) . . . . ?
B3_1 B8_1 B12_1 B7_1 38.3(3) . . . . ?
B4_1 B8_1 B12_1 B7_1 101.1(4) . . . . ?
B9_1 B8_1 B12_1 B7_1 139.7(4) . . . . ?
Cl8_1 B8_1 B12_1 B11_1 -147.3(4) . . . . ?
B3_1 B8_1 B12_1 B11_1 1.1(5) . . . . ?
B4_1 B8_1 B12_1 B11_1 63.9(5) . . . . ?
B7_1 B8_1 B12_1 B11_1 -37.2(3) . . . . ?
B9_1 B8_1 B12_1 B11_1 102.5(4) . . . . ?
Cl8_1 B8_1 B12_1 B10_1 146.8(4) . . . . ?
B3_1 B8_1 B12_1 B10_1 -64.8(5) . . . . ?
B4_1 B8_1 B12_1 B10_1 -1.9(5) . . . . ?
B7_1 B8_1 B12_1 B10_1 -103.1(4) . . . . ?
B9_1 B8_1 B12_1 B10_1 36.6(4) . . . . ?
Cl8_1 B8_1 B12_1 B9_1 110.2(4) . . . . ?
B3_1 B8_1 B12_1 B9_1 -101.4(4) . . . . ?
B4_1 B8_1 B12_1 B9_1 -38.6(4) . . . . ?
B7_1 B8_1 B12_1 B9_1 -139.7(4) . . . . ?
B5_1 B10_1 B12_1 O1_2 147.2(4) . . . . ?
Cl10_1 B10_1 B12_1 O1_2 -0.8(7) . . . . ?
B6_1 B10_1 B12_1 O1_2 -149.4(4) . . . . ?
B9_1 B10_1 B12_1 O1_2 108.9(5) . . . . ?
B11_1 B10_1 B12_1 O1_2 -111.1(5) . . . . ?
B5_1 B10_1 B12_1 B7_1 -64.5(5) . . . . ?
Cl10_1 B10_1 B12_1 B7_1 147.5(4) . . . . ?
B6_1 B10_1 B12_1 B7_1 -1.1(5) . . . . ?
B9_1 B10_1 B12_1 B7_1 -102.8(4) . . . . ?
B11_1 B10_1 B12_1 B7_1 37.3(4) . . . . ?
B5_1 B10_1 B12_1 B11_1 -101.7(4) . . . . ?
Cl10_1 B10_1 B12_1 B11_1 110.2(5) . . . . ?
B6_1 B10_1 B12_1 B11_1 -38.4(4) . . . . ?
B9_1 B10_1 B12_1 B11_1 -140.0(4) . . . . ?
B5_1 B10_1 B12_1 B8_1 1.6(5) . . . . ?
Cl10_1 B10_1 B12_1 B8_1 -146.4(4) . . . . ?
B6_1 B10_1 B12_1 B8_1 65.0(5) . . . . ?
B9_1 B10_1 B12_1 B8_1 -36.7(4) . . . . ?
B11_1 B10_1 B12_1 B8_1 103.4(4) . . . . ?
B5_1 B10_1 B12_1 B9_1 38.3(4) . . . . ?
Cl10_1 B10_1 B12_1 B9_1 -109.7(5) . . . . ?
B6_1 B10_1 B12_1 B9_1 101.7(4) . . . . ?
B11_1 B10_1 B12_1 B9_1 140.0(4) . . . . ?
Cl9_1 B9_1 B12_1 O1_2 5.3(6) . . . . ?
B5_1 B9_1 B12_1 O1_2 -142.3(4) . . . . ?
B4_1 B9_1 B12_1 O1_2 154.4(4) . . . . ?
B10_1 B9_1 B12_1 O1_2 -104.3(5) . . . . ?
B8_1 B9_1 B12_1 O1_2 115.5(5) . . . . ?
Cl9_1 B9_1 B12_1 B7_1 -147.5(4) . . . . ?
B5_1 B9_1 B12_1 B7_1 64.8(5) . . . . ?
B4_1 B9_1 B12_1 B7_1 1.5(5) . . . . ?
B10_1 B9_1 B12_1 B7_1 102.8(4) . . . . ?
B8_1 B9_1 B12_1 B7_1 -37.4(4) . . . . ?
Cl9_1 B9_1 B12_1 B11_1 146.5(4) . . . . ?
B5_1 B9_1 B12_1 B11_1 -1.2(5) . . . . ?
B4_1 B9_1 B12_1 B11_1 -64.4(5) . . . . ?
B10_1 B9_1 B12_1 B11_1 36.9(4) . . . . ?
B8_1 B9_1 B12_1 B11_1 -103.3(4) . . . . ?
Cl9_1 B9_1 B12_1 B8_1 -110.1(5) . . . . ?
B5_1 B9_1 B12_1 B8_1 102.2(4) . . . . ?
B4_1 B9_1 B12_1 B8_1 38.9(4) . . . . ?
B10_1 B9_1 B12_1 B8_1 140.2(4) . . . . ?
Cl9_1 B9_1 B12_1 B10_1 109.6(4) . . . . ?
B5_1 B9_1 B12_1 B10_1 -38.1(4) . . . . ?
B4_1 B9_1 B12_1 B10_1 -101.3(4) . . . . ?
B8_1 B9_1 B12_1 B10_1 -140.2(4) . . . . ?
B7_1 B12_1 O1_2 S1_2 27.2(9) . . . . ?
B11_1 B12_1 O1_2 S1_2 101.0(6) . . . . ?
B8_1 B12_1 O1_2 S1_2 -49.4(9) . . . . ?
B10_1 B12_1 O1_2 S1_2 170.2(5) . . . . ?
B9_1 B12_1 O1_2 S1_2 -121.3(6) . . . . ?
Si1_2 O2_2 S1_2 O3_2 15.0(9) . . . . ?
Si1_2 O2_2 S1_2 O1_2 149.5(7) . . . . ?
Si1_2 O2_2 S1_2 C2_2 -108.3(7) . . . . ?
B12_1 O1_2 S1_2 O3_2 32.2(7) . . . . ?
B12_1 O1_2 S1_2 O2_2 -100.6(7) . . . . ?
B12_1 O1_2 S1_2 C2_2 153.1(7) . . . . ?
O3_2 S1_2 C2_2 F2_2 60.0(6) . . . . ?
O2_2 S1_2 C2_2 F2_2 -174.5(5) . . . . ?
O1_2 S1_2 C2_2 F2_2 -65.5(5) . . . . ?
O3_2 S1_2 C2_2 F1_2 -60.3(7) . . . . ?
O2_2 S1_2 C2_2 F1_2 65.2(6) . . . . ?
O1_2 S1_2 C2_2 F1_2 174.2(6) . . . . ?
O3_2 S1_2 C2_2 F3_2 -178.4(5) . . . . ?
O2_2 S1_2 C2_2 F3_2 -52.8(6) . . . . ?
O1_2 S1_2 C2_2 F3_2 56.1(6) . . . . ?
S1_2 O2_2 Si1_2 C7_2 18.6(9) . . . . ?
S1_2 O2_2 Si1_2 C3_2 142.7(7) . . . . ?
S1_2 O2_2 Si1_2 C5_2 -99.5(8) . . . . ?
O2_2 Si1_2 C3_2 C4_2 49.9(6) . . . . ?
C7_2 Si1_2 C3_2 C4_2 166.4(6) . . . . ?
C5_2 Si1_2 C3_2 C4_2 -56.7(6) . . . . ?
O2_2 Si1_2 C5_2 C6_2 -175.6(9) . . . . ?
C7_2 Si1_2 C5_2 C6_2 69.5(10) . . . . ?
C3_2 Si1_2 C5_2 C6_2 -70.0(10) . . . . ?
O2_2 Si1_2 C7_2 C8_2 68.9(8) . . . . ?
C3_2 Si1_2 C7_2 C8_2 -42.8(9) . . . . ?
C5_2 Si1_2 C7_2 C8_2 179.3(7) . . . . ?
B5_3 C1_3 B2_3 Cl2_3 144.9(4) . . . . ?
B4_3 C1_3 B2_3 Cl2_3 -144.1(3) . . . . ?
B3_3 C1_3 B2_3 Cl2_3 -108.2(4) . . . . ?
B6_3 C1_3 B2_3 Cl2_3 108.5(4) . . . . ?
B5_3 C1_3 B2_3 B11_3 -3.7(5) . . . . ?
B4_3 C1_3 B2_3 B11_3 67.3(4) . . . . ?
B3_3 C1_3 B2_3 B11_3 103.2(4) . . . . ?
B6_3 C1_3 B2_3 B11_3 -40.1(3) . . . . ?
B5_3 C1_3 B2_3 B7_3 -66.9(4) . . . . ?
B4_3 C1_3 B2_3 B7_3 4.1(5) . . . . ?
B3_3 C1_3 B2_3 B7_3 40.0(3) . . . . ?
B6_3 C1_3 B2_3 B7_3 -103.3(4) . . . . ?
B5_3 C1_3 B2_3 B3_3 -106.9(4) . . . . ?
B4_3 C1_3 B2_3 B3_3 -35.9(3) . . . . ?
B6_3 C1_3 B2_3 B3_3 -143.3(4) . . . . ?
B5_3 C1_3 B2_3 B6_3 36.4(4) . . . . ?
B4_3 C1_3 B2_3 B6_3 107.4(4) . . . . ?
B3_3 C1_3 B2_3 B6_3 143.3(4) . . . . ?
B5_3 C1_3 B3_3 Cl3_3 -144.0(3) . . . . ?
B2_3 C1_3 B3_3 Cl3_3 108.9(4) . . . . ?
B4_3 C1_3 B3_3 Cl3_3 -107.8(4) . . . . ?
B6_3 C1_3 B3_3 Cl3_3 145.3(3) . . . . ?
B5_3 C1_3 B3_3 B7_3 67.1(4) . . . . ?
B2_3 C1_3 B3_3 B7_3 -40.0(3) . . . . ?
B4_3 C1_3 B3_3 B7_3 103.3(4) . . . . ?
B6_3 C1_3 B3_3 B7_3 -3.6(5) . . . . ?
B5_3 C1_3 B3_3 B8_3 3.9(4) . . . . ?
B2_3 C1_3 B3_3 B8_3 -103.2(4) . . . . ?
B4_3 C1_3 B3_3 B8_3 40.1(3) . . . . ?
B6_3 C1_3 B3_3 B8_3 -66.8(4) . . . . ?
B5_3 C1_3 B3_3 B4_3 -36.2(3) . . . . ?
B2_3 C1_3 B3_3 B4_3 -143.3(4) . . . . ?
B6_3 C1_3 B3_3 B4_3 -106.9(4) . . . . ?
B5_3 C1_3 B3_3 B2_3 107.1(4) . . . . ?
B4_3 C1_3 B3_3 B2_3 143.3(4) . . . . ?
B6_3 C1_3 B3_3 B2_3 36.4(4) . . . . ?
Cl2_3 B2_3 B3_3 C1_3 111.2(4) . . . . ?
B11_3 B2_3 B3_3 C1_3 -95.6(4) . . . . ?
B7_3 B2_3 B3_3 C1_3 -133.8(3) . . . . ?
B6_3 B2_3 B3_3 C1_3 -32.4(3) . . . . ?
C1_3 B2_3 B3_3 Cl3_3 -110.4(4) . . . . ?
Cl2_3 B2_3 B3_3 Cl3_3 0.8(6) . . . . ?
B11_3 B2_3 B3_3 Cl3_3 154.0(3) . . . . ?
B7_3 B2_3 B3_3 Cl3_3 115.8(4) . . . . ?
B6_3 B2_3 B3_3 Cl3_3 -142.7(3) . . . . ?
C1_3 B2_3 B3_3 B7_3 133.8(3) . . . . ?
Cl2_3 B2_3 B3_3 B7_3 -115.0(4) . . . . ?
B11_3 B2_3 B3_3 B7_3 38.2(3) . . . . ?
B6_3 B2_3 B3_3 B7_3 101.4(4) . . . . ?
C1_3 B2_3 B3_3 B8_3 95.9(4) . . . . ?
Cl2_3 B2_3 B3_3 B8_3 -152.9(3) . . . . ?
B11_3 B2_3 B3_3 B8_3 0.3(5) . . . . ?
B7_3 B2_3 B3_3 B8_3 -37.9(3) . . . . ?
B6_3 B2_3 B3_3 B8_3 63.5(4) . . . . ?
C1_3 B2_3 B3_3 B4_3 32.4(3) . . . . ?
Cl2_3 B2_3 B3_3 B4_3 143.6(3) . . . . ?
B11_3 B2_3 B3_3 B4_3 -63.2(4) . . . . ?
B7_3 B2_3 B3_3 B4_3 -101.4(4) . . . . ?
B6_3 B2_3 B3_3 B4_3 0.1(5) . . . . ?
B5_3 C1_3 B4_3 Cl4_3 -107.9(4) . . . . ?
B2_3 C1_3 B4_3 Cl4_3 144.9(3) . . . . ?
B3_3 C1_3 B4_3 Cl4_3 108.8(4) . . . . ?
B6_3 C1_3 B4_3 Cl4_3 -144.0(3) . . . . ?
B5_3 C1_3 B4_3 B8_3 103.1(4) . . . . ?
B2_3 C1_3 B4_3 B8_3 -4.1(5) . . . . ?
B3_3 C1_3 B4_3 B8_3 -40.2(3) . . . . ?
B6_3 C1_3 B4_3 B8_3 67.1(4) . . . . ?
B5_3 C1_3 B4_3 B9_3 39.8(3) . . . . ?
B2_3 C1_3 B4_3 B9_3 -67.4(4) . . . . ?
B3_3 C1_3 B4_3 B9_3 -103.5(4) . . . . ?
B6_3 C1_3 B4_3 B9_3 3.8(5) . . . . ?
B5_3 C1_3 B4_3 B3_3 143.3(4) . . . . ?
B2_3 C1_3 B4_3 B3_3 36.1(3) . . . . ?
B6_3 C1_3 B4_3 B3_3 107.3(4) . . . . ?
B2_3 C1_3 B4_3 B5_3 -107.2(4) . . . . ?
B3_3 C1_3 B4_3 B5_3 -143.3(4) . . . . ?
B6_3 C1_3 B4_3 B5_3 -36.0(4) . . . . ?
Cl3_3 B3_3 B4_3 C1_3 110.9(4) . . . . ?
B7_3 B3_3 B4_3 C1_3 -95.6(4) . . . . ?
B8_3 B3_3 B4_3 C1_3 -133.9(3) . . . . ?
B2_3 B3_3 B4_3 C1_3 -32.3(3) . . . . ?
C1_3 B3_3 B4_3 Cl4_3 -111.0(4) . . . . ?
Cl3_3 B3_3 B4_3 Cl4_3 -0.1(6) . . . . ?
B7_3 B3_3 B4_3 Cl4_3 153.4(4) . . . . ?
B8_3 B3_3 B4_3 Cl4_3 115.1(4) . . . . ?
B2_3 B3_3 B4_3 Cl4_3 -143.3(4) . . . . ?
C1_3 B3_3 B4_3 B8_3 133.9(3) . . . . ?
Cl3_3 B3_3 B4_3 B8_3 -115.2(4) . . . . ?
B7_3 B3_3 B4_3 B8_3 38.3(3) . . . . ?
B2_3 B3_3 B4_3 B8_3 101.6(4) . . . . ?
C1_3 B3_3 B4_3 B9_3 95.5(4) . . . . ?
Cl3_3 B3_3 B4_3 B9_3 -153.6(3) . . . . ?
B7_3 B3_3 B4_3 B9_3 0.0(5) . . . . ?
B8_3 B3_3 B4_3 B9_3 -38.4(3) . . . . ?
B2_3 B3_3 B4_3 B9_3 63.2(5) . . . . ?
C1_3 B3_3 B4_3 B5_3 32.4(3) . . . . ?
Cl3_3 B3_3 B4_3 B5_3 143.2(3) . . . . ?
B7_3 B3_3 B4_3 B5_3 -63.2(4) . . . . ?
B8_3 B3_3 B4_3 B5_3 -101.5(4) . . . . ?
B2_3 B3_3 B4_3 B5_3 0.0(5) . . . . ?
B2_3 C1_3 B5_3 Cl5_3 -145.8(4) . . . . ?
B4_3 C1_3 B5_3 Cl5_3 107.4(4) . . . . ?
B3_3 C1_3 B5_3 Cl5_3 143.4(3) . . . . ?
B6_3 C1_3 B5_3 Cl5_3 -109.1(4) . . . . ?
B2_3 C1_3 B5_3 B10_3 3.7(5) . . . . ?
B4_3 C1_3 B5_3 B10_3 -103.1(4) . . . . ?
B3_3 C1_3 B5_3 B10_3 -67.1(4) . . . . ?
B6_3 C1_3 B5_3 B10_3 40.3(3) . . . . ?
B2_3 C1_3 B5_3 B9_3 66.9(4) . . . . ?
B4_3 C1_3 B5_3 B9_3 -39.9(3) . . . . ?
B3_3 C1_3 B5_3 B9_3 -3.9(4) . . . . ?
B6_3 C1_3 B5_3 B9_3 103.5(4) . . . . ?
B2_3 C1_3 B5_3 B6_3 -36.6(4) . . . . ?
B4_3 C1_3 B5_3 B6_3 -143.4(4) . . . . ?
B3_3 C1_3 B5_3 B6_3 -107.4(4) . . . . ?
B2_3 C1_3 B5_3 B4_3 106.8(4) . . . . ?
B3_3 C1_3 B5_3 B4_3 36.0(3) . . . . ?
B6_3 C1_3 B5_3 B4_3 143.4(4) . . . . ?
Cl4_3 B4_3 B5_3 C1_3 111.0(4) . . . . ?
B8_3 B4_3 B5_3 C1_3 -96.1(4) . . . . ?
B9_3 B4_3 B5_3 C1_3 -133.9(3) . . . . ?
B3_3 B4_3 B5_3 C1_3 -32.5(3) . . . . ?
C1_3 B4_3 B5_3 Cl5_3 -111.7(4) . . . . ?
Cl4_3 B4_3 B5_3 Cl5_3 -0.7(5) . . . . ?
B8_3 B4_3 B5_3 Cl5_3 152.2(3) . . . . ?
B9_3 B4_3 B5_3 Cl5_3 114.4(4) . . . . ?
B3_3 B4_3 B5_3 Cl5_3 -144.2(3) . . . . ?
C1_3 B4_3 B5_3 B10_3 95.6(4) . . . . ?
Cl4_3 B4_3 B5_3 B10_3 -153.4(3) . . . . ?
B8_3 B4_3 B5_3 B10_3 -0.5(5) . . . . ?
B9_3 B4_3 B5_3 B10_3 -38.3(3) . . . . ?
B3_3 B4_3 B5_3 B10_3 63.1(4) . . . . ?
C1_3 B4_3 B5_3 B9_3 133.9(3) . . . . ?
Cl4_3 B4_3 B5_3 B9_3 -115.0(4) . . . . ?
B8_3 B4_3 B5_3 B9_3 37.8(3) . . . . ?
B3_3 B4_3 B5_3 B9_3 101.4(4) . . . . ?
C1_3 B4_3 B5_3 B6_3 32.4(3) . . . . ?
Cl4_3 B4_3 B5_3 B6_3 143.5(3) . . . . ?
B8_3 B4_3 B5_3 B6_3 -63.7(4) . . . . ?
B9_3 B4_3 B5_3 B6_3 -101.5(4) . . . . ?
B3_3 B4_3 B5_3 B6_3 -0.1(5) . . . . ?
B5_3 C1_3 B6_3 Cl6_3 108.6(4) . . . . ?
B2_3 C1_3 B6_3 Cl6_3 -108.4(4) . . . . ?
B4_3 C1_3 B6_3 Cl6_3 144.8(4) . . . . ?
B3_3 C1_3 B6_3 Cl6_3 -144.7(3) . . . . ?
B5_3 C1_3 B6_3 B10_3 -40.4(3) . . . . ?
B2_3 C1_3 B6_3 B10_3 102.5(4) . . . . ?
B4_3 C1_3 B6_3 B10_3 -4.3(5) . . . . ?
B3_3 C1_3 B6_3 B10_3 66.3(4) . . . . ?
B5_3 C1_3 B6_3 B11_3 -103.2(4) . . . . ?
B2_3 C1_3 B6_3 B11_3 39.8(3) . . . . ?
B4_3 C1_3 B6_3 B11_3 -67.0(4) . . . . ?
B3_3 C1_3 B6_3 B11_3 3.5(5) . . . . ?
B2_3 C1_3 B6_3 B5_3 143.0(4) . . . . ?
B4_3 C1_3 B6_3 B5_3 36.2(4) . . . . ?
B3_3 C1_3 B6_3 B5_3 106.7(4) . . . . ?
B5_3 C1_3 B6_3 B2_3 -143.0(4) . . . . ?
B4_3 C1_3 B6_3 B2_3 -106.8(4) . . . . ?
B3_3 C1_3 B6_3 B2_3 -36.3(4) . . . . ?
Cl5_3 B5_3 B6_3 C1_3 111.3(4) . . . . ?
B10_3 B5_3 B6_3 C1_3 -133.3(4) . . . . ?
B9_3 B5_3 B6_3 C1_3 -95.6(4) . . . . ?
B4_3 B5_3 B6_3 C1_3 -32.3(3) . . . . ?
C1_3 B5_3 B6_3 Cl6_3 -110.4(4) . . . . ?
Cl5_3 B5_3 B6_3 Cl6_3 0.9(5) . . . . ?
B10_3 B5_3 B6_3 Cl6_3 116.3(4) . . . . ?
B9_3 B5_3 B6_3 Cl6_3 153.9(3) . . . . ?
B4_3 B5_3 B6_3 Cl6_3 -142.7(3) . . . . ?
C1_3 B5_3 B6_3 B10_3 133.3(4) . . . . ?
Cl5_3 B5_3 B6_3 B10_3 -115.4(4) . . . . ?
B9_3 B5_3 B6_3 B10_3 37.7(3) . . . . ?
B4_3 B5_3 B6_3 B10_3 101.0(4) . . . . ?
C1_3 B5_3 B6_3 B11_3 95.2(4) . . . . ?
Cl5_3 B5_3 B6_3 B11_3 -153.5(3) . . . . ?
B10_3 B5_3 B6_3 B11_3 -38.1(3) . . . . ?
B9_3 B5_3 B6_3 B11_3 -0.5(4) . . . . ?
B4_3 B5_3 B6_3 B11_3 62.9(4) . . . . ?
C1_3 B5_3 B6_3 B2_3 32.4(3) . . . . ?
Cl5_3 B5_3 B6_3 B2_3 143.7(3) . . . . ?
B10_3 B5_3 B6_3 B2_3 -100.9(4) . . . . ?
B9_3 B5_3 B6_3 B2_3 -63.2(4) . . . . ?
B4_3 B5_3 B6_3 B2_3 0.1(5) . . . . ?
Cl2_3 B2_3 B6_3 C1_3 -111.0(4) . . . . ?
B11_3 B2_3 B6_3 C1_3 133.7(4) . . . . ?
B7_3 B2_3 B6_3 C1_3 95.7(4) . . . . ?
B3_3 B2_3 B6_3 C1_3 32.4(3) . . . . ?
C1_3 B2_3 B6_3 Cl6_3 110.4(4) . . . . ?
Cl2_3 B2_3 B6_3 Cl6_3 -0.7(5) . . . . ?
B11_3 B2_3 B6_3 Cl6_3 -115.9(4) . . . . ?
B7_3 B2_3 B6_3 Cl6_3 -153.9(3) . . . . ?
B3_3 B2_3 B6_3 Cl6_3 142.8(3) . . . . ?
C1_3 B2_3 B6_3 B10_3 -95.7(4) . . . . ?
Cl2_3 B2_3 B6_3 B10_3 153.3(3) . . . . ?
B11_3 B2_3 B6_3 B10_3 38.0(3) . . . . ?
B7_3 B2_3 B6_3 B10_3 0.0(5) . . . . ?
B3_3 B2_3 B6_3 B10_3 -63.3(4) . . . . ?
C1_3 B2_3 B6_3 B11_3 -133.7(4) . . . . ?
Cl2_3 B2_3 B6_3 B11_3 115.3(4) . . . . ?
B7_3 B2_3 B6_3 B11_3 -38.0(3) . . . . ?
B3_3 B2_3 B6_3 B11_3 -101.3(4) . . . . ?
C1_3 B2_3 B6_3 B5_3 -32.5(3) . . . . ?
Cl2_3 B2_3 B6_3 B5_3 -143.6(3) . . . . ?
B11_3 B2_3 B6_3 B5_3 101.2(4) . . . . ?
B7_3 B2_3 B6_3 B5_3 63.2(4) . . . . ?
B3_3 B2_3 B6_3 B5_3 -0.1(5) . . . . ?
C1_3 B2_3 B7_3 B12_3 60.2(4) . . . . ?
Cl2_3 B2_3 B7_3 B12_3 -152.7(3) . . . . ?
B11_3 B2_3 B7_3 B12_3 -38.3(3) . . . . ?
B3_3 B2_3 B7_3 B12_3 99.7(3) . . . . ?
B6_3 B2_3 B7_3 B12_3 -0.9(4) . . . . ?
C1_3 B2_3 B7_3 Cl7_3 -152.2(3) . . . . ?
Cl2_3 B2_3 B7_3 Cl7_3 -5.1(6) . . . . ?
B11_3 B2_3 B7_3 Cl7_3 109.3(4) . . . . ?
B3_3 B2_3 B7_3 Cl7_3 -112.8(4) . . . . ?
B6_3 B2_3 B7_3 Cl7_3 146.7(3) . . . . ?
C1_3 B2_3 B7_3 B3_3 -39.5(3) . . . . ?
Cl2_3 B2_3 B7_3 B3_3 107.6(4) . . . . ?
B11_3 B2_3 B7_3 B3_3 -138.0(3) . . . . ?
B6_3 B2_3 B7_3 B3_3 -100.5(4) . . . . ?
C1_3 B2_3 B7_3 B11_3 98.5(3) . . . . ?
Cl2_3 B2_3 B7_3 B11_3 -114.4(4) . . . . ?
B3_3 B2_3 B7_3 B11_3 138.0(3) . . . . ?
B6_3 B2_3 B7_3 B11_3 37.4(3) . . . . ?
C1_3 B2_3 B7_3 B8_3 -2.4(4) . . . . ?
Cl2_3 B2_3 B7_3 B8_3 144.7(3) . . . . ?
B11_3 B2_3 B7_3 B8_3 -100.9(4) . . . . ?
B3_3 B2_3 B7_3 B8_3 37.1(3) . . . . ?
B6_3 B2_3 B7_3 B8_3 -63.4(4) . . . . ?
C1_3 B3_3 B7_3 B12_3 -60.8(4) . . . . ?
Cl3_3 B3_3 B7_3 B12_3 152.0(3) . . . . ?
B8_3 B3_3 B7_3 B12_3 38.2(3) . . . . ?
B4_3 B3_3 B7_3 B12_3 0.4(5) . . . . ?
B2_3 B3_3 B7_3 B12_3 -100.1(4) . . . . ?
C1_3 B3_3 B7_3 Cl7_3 150.4(3) . . . . ?
Cl3_3 B3_3 B7_3 Cl7_3 3.1(6) . . . . ?
B8_3 B3_3 B7_3 Cl7_3 -110.7(4) . . . . ?
B4_3 B3_3 B7_3 Cl7_3 -148.5(4) . . . . ?
B2_3 B3_3 B7_3 Cl7_3 111.0(4) . . . . ?
C1_3 B3_3 B7_3 B2_3 39.3(3) . . . . ?
Cl3_3 B3_3 B7_3 B2_3 -107.9(4) . . . . ?
B8_3 B3_3 B7_3 B2_3 138.3(3) . . . . ?
B4_3 B3_3 B7_3 B2_3 100.5(4) . . . . ?
C1_3 B3_3 B7_3 B11_3 2.0(4) . . . . ?
Cl3_3 B3_3 B7_3 B11_3 -145.2(4) . . . . ?
B8_3 B3_3 B7_3 B11_3 101.0(4) . . . . ?
B4_3 B3_3 B7_3 B11_3 63.2(4) . . . . ?
B2_3 B3_3 B7_3 B11_3 -37.3(3) . . . . ?
C1_3 B3_3 B7_3 B8_3 -99.0(3) . . . . ?
Cl3_3 B3_3 B7_3 B8_3 113.8(4) . . . . ?
B4_3 B3_3 B7_3 B8_3 -37.8(3) . . . . ?
B2_3 B3_3 B7_3 B8_3 -138.3(3) . . . . ?
C1_3 B4_3 B8_3 Cl8_3 151.3(3) . . . . ?
Cl4_3 B4_3 B8_3 Cl8_3 3.5(6) . . . . ?
B9_3 B4_3 B8_3 Cl8_3 -110.5(4) . . . . ?
B3_3 B4_3 B8_3 Cl8_3 111.7(4) . . . . ?
B5_3 B4_3 B8_3 Cl8_3 -147.7(3) . . . . ?
C1_3 B4_3 B8_3 B12_3 -59.9(4) . . . . ?
Cl4_3 B4_3 B8_3 B12_3 152.3(3) . . . . ?
B9_3 B4_3 B8_3 B12_3 38.3(3) . . . . ?
B3_3 B4_3 B8_3 B12_3 -99.5(4) . . . . ?
B5_3 B4_3 B8_3 B12_3 1.1(4) . . . . ?
C1_3 B4_3 B8_3 B3_3 39.6(3) . . . . ?
Cl4_3 B4_3 B8_3 B3_3 -108.2(4) . . . . ?
B9_3 B4_3 B8_3 B3_3 137.8(3) . . . . ?
B5_3 B4_3 B8_3 B3_3 100.6(4) . . . . ?
C1_3 B4_3 B8_3 B7_3 2.2(4) . . . . ?
Cl4_3 B4_3 B8_3 B7_3 -145.5(3) . . . . ?
B9_3 B4_3 B8_3 B7_3 100.5(3) . . . . ?
B3_3 B4_3 B8_3 B7_3 -37.3(3) . . . . ?
B5_3 B4_3 B8_3 B7_3 63.3(4) . . . . ?
C1_3 B4_3 B8_3 B9_3 -98.2(3) . . . . ?
Cl4_3 B4_3 B8_3 B9_3 114.0(4) . . . . ?
B3_3 B4_3 B8_3 B9_3 -137.8(3) . . . . ?
B5_3 B4_3 B8_3 B9_3 -37.2(3) . . . . ?
C1_3 B3_3 B8_3 Cl8_3 -151.1(3) . . . . ?
Cl3_3 B3_3 B8_3 Cl8_3 -4.5(6) . . . . ?
B7_3 B3_3 B8_3 Cl8_3 110.6(4) . . . . ?
B4_3 B3_3 B8_3 Cl8_3 -111.6(4) . . . . ?
B2_3 B3_3 B8_3 Cl8_3 147.9(3) . . . . ?
C1_3 B3_3 B8_3 B12_3 60.3(4) . . . . ?
Cl3_3 B3_3 B8_3 B12_3 -153.2(3) . . . . ?
B7_3 B3_3 B8_3 B12_3 -38.1(3) . . . . ?
B4_3 B3_3 B8_3 B12_3 99.7(4) . . . . ?
B2_3 B3_3 B8_3 B12_3 -0.8(4) . . . . ?
C1_3 B3_3 B8_3 B4_3 -39.4(3) . . . . ?
Cl3_3 B3_3 B8_3 B4_3 107.1(4) . . . . ?
B7_3 B3_3 B8_3 B4_3 -137.8(3) . . . . ?
B2_3 B3_3 B8_3 B4_3 -100.5(4) . . . . ?
C1_3 B3_3 B8_3 B7_3 98.3(3) . . . . ?
Cl3_3 B3_3 B8_3 B7_3 -115.1(4) . . . . ?
B4_3 B3_3 B8_3 B7_3 137.8(3) . . . . ?
B2_3 B3_3 B8_3 B7_3 37.3(3) . . . . ?
C1_3 B3_3 B8_3 B9_3 -2.1(4) . . . . ?
Cl3_3 B3_3 B8_3 B9_3 144.5(3) . . . . ?
B7_3 B3_3 B8_3 B9_3 -100.4(3) . . . . ?
B4_3 B3_3 B8_3 B9_3 37.4(3) . . . . ?
B2_3 B3_3 B8_3 B9_3 -63.1(4) . . . . ?
B12_3 B7_3 B8_3 Cl8_3 112.0(4) . . . . ?
Cl7_3 B7_3 B8_3 Cl8_3 0.6(6) . . . . ?
B2_3 B7_3 B8_3 Cl8_3 -149.2(3) . . . . ?
B3_3 B7_3 B8_3 Cl8_3 -111.6(4) . . . . ?
B11_3 B7_3 B8_3 Cl8_3 147.9(3) . . . . ?
Cl7_3 B7_3 B8_3 B12_3 -111.3(4) . . . . ?
B2_3 B7_3 B8_3 B12_3 98.9(4) . . . . ?
B3_3 B7_3 B8_3 B12_3 136.4(4) . . . . ?
B11_3 B7_3 B8_3 B12_3 36.0(3) . . . . ?
B12_3 B7_3 B8_3 B4_3 -98.8(4) . . . . ?
Cl7_3 B7_3 B8_3 B4_3 149.9(3) . . . . ?
B2_3 B7_3 B8_3 B4_3 0.1(4) . . . . ?
B3_3 B7_3 B8_3 B4_3 37.6(3) . . . . ?
B11_3 B7_3 B8_3 B4_3 -62.8(4) . . . . ?
B12_3 B7_3 B8_3 B3_3 -136.4(4) . . . . ?
Cl7_3 B7_3 B8_3 B3_3 112.3(4) . . . . ?
B2_3 B7_3 B8_3 B3_3 -37.5(3) . . . . ?
B11_3 B7_3 B8_3 B3_3 -100.4(4) . . . . ?
B12_3 B7_3 B8_3 B9_3 -36.1(3) . . . . ?
Cl7_3 B7_3 B8_3 B9_3 -147.4(3) . . . . ?
B2_3 B7_3 B8_3 B9_3 62.8(4) . . . . ?
B3_3 B7_3 B8_3 B9_3 100.3(4) . . . . ?
B11_3 B7_3 B8_3 B9_3 -0.1(5) . . . . ?
C1_3 B5_3 B9_3 Cl9_3 151.5(3) . . . . ?
Cl5_3 B5_3 B9_3 Cl9_3 4.9(5) . . . . ?
B10_3 B5_3 B9_3 Cl9_3 -110.0(4) . . . . ?
B6_3 B5_3 B9_3 Cl9_3 -147.1(3) . . . . ?
B4_3 B5_3 B9_3 Cl9_3 112.3(4) . . . . ?
C1_3 B5_3 B9_3 B12_3 -60.2(4) . . . . ?
Cl5_3 B5_3 B9_3 B12_3 153.3(3) . . . . ?
B10_3 B5_3 B9_3 B12_3 38.3(3) . . . . ?
B6_3 B5_3 B9_3 B12_3 1.2(4) . . . . ?
B4_3 B5_3 B9_3 B12_3 -99.4(3) . . . . ?
C1_3 B5_3 B9_3 B4_3 39.3(3) . . . . ?
Cl5_3 B5_3 B9_3 B4_3 -107.3(4) . . . . ?
B10_3 B5_3 B9_3 B4_3 137.7(3) . . . . ?
B6_3 B5_3 B9_3 B4_3 100.6(4) . . . . ?
C1_3 B5_3 B9_3 B10_3 -98.5(3) . . . . ?
Cl5_3 B5_3 B9_3 B10_3 115.0(4) . . . . ?
B6_3 B5_3 B9_3 B10_3 -37.1(3) . . . . ?
B4_3 B5_3 B9_3 B10_3 -137.7(3) . . . . ?
C1_3 B5_3 B9_3 B8_3 2.3(4) . . . . ?
Cl5_3 B5_3 B9_3 B8_3 -144.3(3) . . . . ?
B10_3 B5_3 B9_3 B8_3 100.7(3) . . . . ?
B6_3 B5_3 B9_3 B8_3 63.7(4) . . . . ?
B4_3 B5_3 B9_3 B8_3 -37.0(3) . . . . ?
C1_3 B4_3 B9_3 Cl9_3 -150.7(3) . . . . ?
Cl4_3 B4_3 B9_3 Cl9_3 -4.2(6) . . . . ?
B8_3 B4_3 B9_3 Cl9_3 110.0(4) . . . . ?
B3_3 B4_3 B9_3 Cl9_3 147.9(3) . . . . ?
B5_3 B4_3 B9_3 Cl9_3 -111.5(4) . . . . ?
C1_3 B4_3 B9_3 B12_3 61.0(4) . . . . ?
Cl4_3 B4_3 B9_3 B12_3 -152.4(4) . . . . ?
B8_3 B4_3 B9_3 B12_3 -38.2(3) . . . . ?
B3_3 B4_3 B9_3 B12_3 -0.3(5) . . . . ?
B5_3 B4_3 B9_3 B12_3 100.2(4) . . . . ?
C1_3 B4_3 B9_3 B5_3 -39.2(3) . . . . ?
Cl4_3 B4_3 B9_3 B5_3 107.4(4) . . . . ?
B8_3 B4_3 B9_3 B5_3 -138.4(3) . . . . ?
B3_3 B4_3 B9_3 B5_3 -100.5(4) . . . . ?
C1_3 B4_3 B9_3 B10_3 -1.7(4) . . . . ?
Cl4_3 B4_3 B9_3 B10_3 144.9(4) . . . . ?
B8_3 B4_3 B9_3 B10_3 -100.9(4) . . . . ?
B3_3 B4_3 B9_3 B10_3 -63.0(4) . . . . ?
B5_3 B4_3 B9_3 B10_3 37.5(3) . . . . ?
C1_3 B4_3 B9_3 B8_3 99.2(3) . . . . ?
Cl4_3 B4_3 B9_3 B8_3 -114.2(4) . . . . ?
B3_3 B4_3 B9_3 B8_3 37.9(3) . . . . ?
B5_3 B4_3 B9_3 B8_3 138.4(3) . . . . ?
Cl8_3 B8_3 B9_3 Cl9_3 -0.4(5) . . . . ?
B12_3 B8_3 B9_3 Cl9_3 111.7(4) . . . . ?
B4_3 B8_3 B9_3 Cl9_3 -112.0(4) . . . . ?
B3_3 B8_3 B9_3 Cl9_3 -149.6(3) . . . . ?
B7_3 B8_3 B9_3 Cl9_3 147.7(3) . . . . ?
Cl8_3 B8_3 B9_3 B12_3 -112.1(4) . . . . ?
B4_3 B8_3 B9_3 B12_3 136.3(4) . . . . ?
B3_3 B8_3 B9_3 B12_3 98.6(4) . . . . ?
B7_3 B8_3 B9_3 B12_3 36.0(3) . . . . ?
Cl8_3 B8_3 B9_3 B5_3 149.2(3) . . . . ?
B12_3 B8_3 B9_3 B5_3 -98.8(4) . . . . ?
B4_3 B8_3 B9_3 B5_3 37.5(3) . . . . ?
B3_3 B8_3 B9_3 B5_3 -0.1(4) . . . . ?
B7_3 B8_3 B9_3 B5_3 -62.8(4) . . . . ?
Cl8_3 B8_3 B9_3 B4_3 111.6(4) . . . . ?
B12_3 B8_3 B9_3 B4_3 -136.3(4) . . . . ?
B3_3 B8_3 B9_3 B4_3 -37.6(3) . . . . ?
B7_3 B8_3 B9_3 B4_3 -100.3(4) . . . . ?
Cl8_3 B8_3 B9_3 B10_3 -147.9(3) . . . . ?
B12_3 B8_3 B9_3 B10_3 -35.9(3) . . . . ?
B4_3 B8_3 B9_3 B10_3 100.4(4) . . . . ?
B3_3 B8_3 B9_3 B10_3 62.8(4) . . . . ?
B7_3 B8_3 B9_3 B10_3 0.1(5) . . . . ?
C1_3 B6_3 B10_3 Cl10_3 151.7(3) . . . . ?
Cl6_3 B6_3 B10_3 Cl10_3 4.4(6) . . . . ?
B11_3 B6_3 B10_3 Cl10_3 -110.2(4) . . . . ?
B5_3 B6_3 B10_3 Cl10_3 112.0(4) . . . . ?
B2_3 B6_3 B10_3 Cl10_3 -147.7(3) . . . . ?
C1_3 B6_3 B10_3 B5_3 39.7(3) . . . . ?
Cl6_3 B6_3 B10_3 B5_3 -107.6(4) . . . . ?
B11_3 B6_3 B10_3 B5_3 137.7(3) . . . . ?
B2_3 B6_3 B10_3 B5_3 100.3(4) . . . . ?
C1_3 B6_3 B10_3 B12_3 -59.7(4) . . . . ?
Cl6_3 B6_3 B10_3 B12_3 153.0(3) . . . . ?
B11_3 B6_3 B10_3 B12_3 38.3(3) . . . . ?
B5_3 B6_3 B10_3 B12_3 -99.4(4) . . . . ?
B2_3 B6_3 B10_3 B12_3 0.9(4) . . . . ?
C1_3 B6_3 B10_3 B11_3 -98.0(4) . . . . ?
Cl6_3 B6_3 B10_3 B11_3 114.7(4) . . . . ?
B5_3 B6_3 B10_3 B11_3 -137.7(3) . . . . ?
B2_3 B6_3 B10_3 B11_3 -37.4(3) . . . . ?
C1_3 B6_3 B10_3 B9_3 2.8(4) . . . . ?
Cl6_3 B6_3 B10_3 B9_3 -144.5(4) . . . . ?
B11_3 B6_3 B10_3 B9_3 100.8(4) . . . . ?
B5_3 B6_3 B10_3 B9_3 -36.9(3) . . . . ?
B2_3 B6_3 B10_3 B9_3 63.4(4) . . . . ?
C1_3 B5_3 B10_3 B6_3 -39.9(3) . . . . ?
Cl5_3 B5_3 B10_3 B6_3 108.4(4) . . . . ?
B9_3 B5_3 B10_3 B6_3 -138.6(3) . . . . ?
B4_3 B5_3 B10_3 B6_3 -100.8(4) . . . . ?
C1_3 B5_3 B10_3 Cl10_3 -151.7(3) . . . . ?
Cl5_3 B5_3 B10_3 Cl10_3 -3.4(6) . . . . ?
B9_3 B5_3 B10_3 Cl10_3 109.6(4) . . . . ?
B6_3 B5_3 B10_3 Cl10_3 -111.8(4) . . . . ?
B4_3 B5_3 B10_3 Cl10_3 147.4(3) . . . . ?
C1_3 B5_3 B10_3 B12_3 60.6(4) . . . . ?
Cl5_3 B5_3 B10_3 B12_3 -151.1(4) . . . . ?
B9_3 B5_3 B10_3 B12_3 -38.0(3) . . . . ?
B6_3 B5_3 B10_3 B12_3 100.5(4) . . . . ?
B4_3 B5_3 B10_3 B12_3 -0.3(4) . . . . ?
C1_3 B5_3 B10_3 B11_3 -2.1(4) . . . . ?
Cl5_3 B5_3 B10_3 B11_3 146.1(4) . . . . ?
B9_3 B5_3 B10_3 B11_3 -100.8(4) . . . . ?
B6_3 B5_3 B10_3 B11_3 37.8(3) . . . . ?
B4_3 B5_3 B10_3 B11_3 -63.1(4) . . . . ?
C1_3 B5_3 B10_3 B9_3 98.7(4) . . . . ?
Cl5_3 B5_3 B10_3 B9_3 -113.0(4) . . . . ?
B6_3 B5_3 B10_3 B9_3 138.6(3) . . . . ?
B4_3 B5_3 B10_3 B9_3 37.8(3) . . . . ?
Cl9_3 B9_3 B10_3 B6_3 148.8(3) . . . . ?
B12_3 B9_3 B10_3 B6_3 -99.2(4) . . . . ?
B5_3 B9_3 B10_3 B6_3 37.3(3) . . . . ?
B4_3 B9_3 B10_3 B6_3 -0.7(4) . . . . ?
B8_3 B9_3 B10_3 B6_3 -63.5(4) . . . . ?
Cl9_3 B9_3 B10_3 Cl10_3 -0.6(5) . . . . ?
B12_3 B9_3 B10_3 Cl10_3 111.4(4) . . . . ?
B5_3 B9_3 B10_3 Cl10_3 -112.1(4) . . . . ?
B4_3 B9_3 B10_3 Cl10_3 -150.1(3) . . . . ?
B8_3 B9_3 B10_3 Cl10_3 147.1(3) . . . . ?
Cl9_3 B9_3 B10_3 B5_3 111.5(4) . . . . ?
B12_3 B9_3 B10_3 B5_3 -136.5(3) . . . . ?
B4_3 B9_3 B10_3 B5_3 -38.0(3) . . . . ?
B8_3 B9_3 B10_3 B5_3 -100.8(4) . . . . ?
Cl9_3 B9_3 B10_3 B12_3 -112.0(4) . . . . ?
B5_3 B9_3 B10_3 B12_3 136.5(3) . . . . ?
B4_3 B9_3 B10_3 B12_3 98.5(4) . . . . ?
B8_3 B9_3 B10_3 B12_3 35.7(3) . . . . ?
Cl9_3 B9_3 B10_3 B11_3 -147.8(3) . . . . ?
B12_3 B9_3 B10_3 B11_3 -35.8(3) . . . . ?
B5_3 B9_3 B10_3 B11_3 100.7(4) . . . . ?
B4_3 B9_3 B10_3 B11_3 62.7(4) . . . . ?
B8_3 B9_3 B10_3 B11_3 -0.1(5) . . . . ?
C1_3 B2_3 B11_3 Cl11_3 151.2(3) . . . . ?
Cl2_3 B2_3 B11_3 Cl11_3 3.9(6) . . . . ?
B7_3 B2_3 B11_3 Cl11_3 -110.1(4) . . . . ?
B3_3 B2_3 B11_3 Cl11_3 -147.7(3) . . . . ?
B6_3 B2_3 B11_3 Cl11_3 111.7(4) . . . . ?
C1_3 B2_3 B11_3 B6_3 39.5(3) . . . . ?
Cl2_3 B2_3 B11_3 B6_3 -107.8(4) . . . . ?
B7_3 B2_3 B11_3 B6_3 138.2(4) . . . . ?
B3_3 B2_3 B11_3 B6_3 100.6(4) . . . . ?
C1_3 B2_3 B11_3 B12_3 -60.8(4) . . . . ?
Cl2_3 B2_3 B11_3 B12_3 151.9(3) . . . . ?
B7_3 B2_3 B11_3 B12_3 37.9(3) . . . . ?
B3_3 B2_3 B11_3 B12_3 0.3(4) . . . . ?
B6_3 B2_3 B11_3 B12_3 -100.2(4) . . . . ?
C1_3 B2_3 B11_3 B10_3 2.0(4) . . . . ?
Cl2_3 B2_3 B11_3 B10_3 -145.3(4) . . . . ?
B7_3 B2_3 B11_3 B10_3 100.7(4) . . . . ?
B3_3 B2_3 B11_3 B10_3 63.1(4) . . . . ?
B6_3 B2_3 B11_3 B10_3 -37.4(3) . . . . ?
C1_3 B2_3 B11_3 B7_3 -98.7(4) . . . . ?
Cl2_3 B2_3 B11_3 B7_3 114.0(4) . . . . ?
B3_3 B2_3 B11_3 B7_3 -37.6(3) . . . . ?
B6_3 B2_3 B11_3 B7_3 -138.2(4) . . . . ?
C1_3 B6_3 B11_3 B2_3 -39.2(3) . . . . ?
Cl6_3 B6_3 B11_3 B2_3 107.3(4) . . . . ?
B10_3 B6_3 B11_3 B2_3 -137.8(4) . . . . ?
B5_3 B6_3 B11_3 B2_3 -100.0(4) . . . . ?
C1_3 B6_3 B11_3 Cl11_3 -151.4(3) . . . . ?
Cl6_3 B6_3 B11_3 Cl11_3 -5.0(6) . . . . ?
B10_3 B6_3 B11_3 Cl11_3 110.0(4) . . . . ?
B5_3 B6_3 B11_3 Cl11_3 147.8(3) . . . . ?
B2_3 B6_3 B11_3 Cl11_3 -112.2(4) . . . . ?
C1_3 B6_3 B11_3 B12_3 60.3(4) . . . . ?
Cl6_3 B6_3 B11_3 B12_3 -153.2(3) . . . . ?
B10_3 B6_3 B11_3 B12_3 -38.3(3) . . . . ?
B5_3 B6_3 B11_3 B12_3 -0.5(4) . . . . ?
B2_3 B6_3 B11_3 B12_3 99.5(4) . . . . ?
C1_3 B6_3 B11_3 B10_3 98.6(4) . . . . ?
Cl6_3 B6_3 B11_3 B10_3 -114.9(4) . . . . ?
B5_3 B6_3 B11_3 B10_3 37.8(3) . . . . ?
B2_3 B6_3 B11_3 B10_3 137.8(4) . . . . ?
C1_3 B6_3 B11_3 B7_3 -1.9(4) . . . . ?
Cl6_3 B6_3 B11_3 B7_3 144.5(3) . . . . ?
B10_3 B6_3 B11_3 B7_3 -100.5(4) . . . . ?
B5_3 B6_3 B11_3 B7_3 -62.8(4) . . . . ?
B2_3 B6_3 B11_3 B7_3 37.3(3) . . . . ?
B6_3 B10_3 B11_3 B2_3 38.1(3) . . . . ?
Cl10_3 B10_3 B11_3 B2_3 150.1(3) . . . . ?
B5_3 B10_3 B11_3 B2_3 0.1(5) . . . . ?
B12_3 B10_3 B11_3 B2_3 -98.5(4) . . . . ?
B9_3 B10_3 B11_3 B2_3 -62.9(4) . . . . ?
B6_3 B10_3 B11_3 Cl11_3 -111.5(4) . . . . ?
Cl10_3 B10_3 B11_3 Cl11_3 0.4(6) . . . . ?
B5_3 B10_3 B11_3 Cl11_3 -149.5(3) . . . . ?
B12_3 B10_3 B11_3 Cl11_3 111.9(4) . . . . ?
B9_3 B10_3 B11_3 Cl11_3 147.5(3) . . . . ?
Cl10_3 B10_3 B11_3 B6_3 112.0(4) . . . . ?
B5_3 B10_3 B11_3 B6_3 -38.0(3) . . . . ?
B12_3 B10_3 B11_3 B6_3 -136.6(3) . . . . ?
B9_3 B10_3 B11_3 B6_3 -101.0(4) . . . . ?
B6_3 B10_3 B11_3 B12_3 136.6(3) . . . . ?
Cl10_3 B10_3 B11_3 B12_3 -111.4(4) . . . . ?
B5_3 B10_3 B11_3 B12_3 98.6(4) . . . . ?
B9_3 B10_3 B11_3 B12_3 35.6(3) . . . . ?
B6_3 B10_3 B11_3 B7_3 101.0(4) . . . . ?
Cl10_3 B10_3 B11_3 B7_3 -147.0(3) . . . . ?
B5_3 B10_3 B11_3 B7_3 63.0(4) . . . . ?
B12_3 B10_3 B11_3 B7_3 -35.6(3) . . . . ?
B9_3 B10_3 B11_3 B7_3 0.0(5) . . . . ?
B12_3 B7_3 B11_3 B2_3 136.6(4) . . . . ?
Cl7_3 B7_3 B11_3 B2_3 -111.4(4) . . . . ?
B3_3 B7_3 B11_3 B2_3 37.8(3) . . . . ?
B8_3 B7_3 B11_3 B2_3 100.7(4) . . . . ?
B12_3 B7_3 B11_3 Cl11_3 -111.5(4) . . . . ?
Cl7_3 B7_3 B11_3 Cl11_3 0.5(6) . . . . ?
B2_3 B7_3 B11_3 Cl11_3 111.9(4) . . . . ?
B3_3 B7_3 B11_3 Cl11_3 149.7(3) . . . . ?
B8_3 B7_3 B11_3 Cl11_3 -147.4(3) . . . . ?
B12_3 B7_3 B11_3 B6_3 98.7(4) . . . . ?
Cl7_3 B7_3 B11_3 B6_3 -149.3(3) . . . . ?
B2_3 B7_3 B11_3 B6_3 -37.9(3) . . . . ?
B3_3 B7_3 B11_3 B6_3 -0.1(5) . . . . ?
B8_3 B7_3 B11_3 B6_3 62.9(4) . . . . ?
Cl7_3 B7_3 B11_3 B12_3 112.0(4) . . . . ?
B2_3 B7_3 B11_3 B12_3 -136.6(4) . . . . ?
B3_3 B7_3 B11_3 B12_3 -98.8(4) . . . . ?
B8_3 B7_3 B11_3 B12_3 -35.8(3) . . . . ?
B12_3 B7_3 B11_3 B10_3 35.9(3) . . . . ?
Cl7_3 B7_3 B11_3 B10_3 147.9(3) . . . . ?
B2_3 B7_3 B11_3 B10_3 -100.7(4) . . . . ?
B3_3 B7_3 B11_3 B10_3 -62.9(4) . . . . ?
B8_3 B7_3 B11_3 B10_3 0.0(5) . . . . ?
Cl7_3 B7_3 B12_3 O1_4 2.3(8) . . . . ?
B2_3 B7_3 B12_3 O1_4 149.7(6) . . . . ?
B3_3 B7_3 B12_3 O1_4 -146.9(6) . . . . ?
B11_3 B7_3 B12_3 O1_4 111.6(7) . . . . ?
B8_3 B7_3 B12_3 O1_4 -108.6(7) . . . . ?
Cl7_3 B7_3 B12_3 O1_5 -1.9(11) . . . . ?
B2_3 B7_3 B12_3 O1_5 145.6(11) . . . . ?
B3_3 B7_3 B12_3 O1_5 -151.0(11) . . . . ?
B11_3 B7_3 B12_3 O1_5 107.4(11) . . . . ?
B8_3 B7_3 B12_3 O1_5 -112.8(11) . . . . ?
Cl7_3 B7_3 B12_3 B8_3 110.9(4) . . . . ?
B2_3 B7_3 B12_3 B8_3 -101.7(4) . . . . ?
B3_3 B7_3 B12_3 B8_3 -38.2(3) . . . . ?
B11_3 B7_3 B12_3 B8_3 -139.8(4) . . . . ?
Cl7_3 B7_3 B12_3 B9_3 148.5(3) . . . . ?
B2_3 B7_3 B12_3 B9_3 -64.0(4) . . . . ?
B3_3 B7_3 B12_3 B9_3 -0.6(5) . . . . ?
B11_3 B7_3 B12_3 B9_3 -102.2(4) . . . . ?
B8_3 B7_3 B12_3 B9_3 37.6(3) . . . . ?
Cl7_3 B7_3 B12_3 B11_3 -109.3(4) . . . . ?
B2_3 B7_3 B12_3 B11_3 38.1(3) . . . . ?
B3_3 B7_3 B12_3 B11_3 101.5(4) . . . . ?
B8_3 B7_3 B12_3 B11_3 139.8(4) . . . . ?
Cl7_3 B7_3 B12_3 B10_3 -146.0(3) . . . . ?
B2_3 B7_3 B12_3 B10_3 1.4(4) . . . . ?
B3_3 B7_3 B12_3 B10_3 64.8(4) . . . . ?
B11_3 B7_3 B12_3 B10_3 -36.7(3) . . . . ?
B8_3 B7_3 B12_3 B10_3 103.1(4) . . . . ?
Cl8_3 B8_3 B12_3 O1_4 9.4(6) . . . . ?
B4_3 B8_3 B12_3 O1_4 -139.2(4) . . . . ?
B3_3 B8_3 B12_3 O1_4 158.0(4) . . . . ?
B7_3 B8_3 B12_3 O1_4 119.8(5) . . . . ?
B9_3 B8_3 B12_3 O1_4 -100.9(5) . . . . ?
Cl8_3 B8_3 B12_3 O1_5 -6.9(9) . . . . ?
B4_3 B8_3 B12_3 O1_5 -155.6(8) . . . . ?
B3_3 B8_3 B12_3 O1_5 141.6(8) . . . . ?
B7_3 B8_3 B12_3 O1_5 103.4(9) . . . . ?
B9_3 B8_3 B12_3 O1_5 -117.2(9) . . . . ?
Cl8_3 B8_3 B12_3 B7_3 -110.4(4) . . . . ?
B4_3 B8_3 B12_3 B7_3 101.0(4) . . . . ?
B3_3 B8_3 B12_3 B7_3 38.2(3) . . . . ?
B9_3 B8_3 B12_3 B7_3 139.3(4) . . . . ?
Cl8_3 B8_3 B12_3 B9_3 110.3(4) . . . . ?
B4_3 B8_3 B12_3 B9_3 -38.3(3) . . . . ?
B3_3 B8_3 B12_3 B9_3 -101.2(4) . . . . ?
B7_3 B8_3 B12_3 B9_3 -139.3(4) . . . . ?
Cl8_3 B8_3 B12_3 B11_3 -147.5(3) . . . . ?
B4_3 B8_3 B12_3 B11_3 63.8(4) . . . . ?
B3_3 B8_3 B12_3 B11_3 1.0(5) . . . . ?
B7_3 B8_3 B12_3 B11_3 -37.2(3) . . . . ?
B9_3 B8_3 B12_3 B11_3 102.2(4) . . . . ?
Cl8_3 B8_3 B12_3 B10_3 147.3(3) . . . . ?
B4_3 B8_3 B12_3 B10_3 -1.3(4) . . . . ?
B3_3 B8_3 B12_3 B10_3 -64.1(4) . . . . ?
B7_3 B8_3 B12_3 B10_3 -102.3(4) . . . . ?
B9_3 B8_3 B12_3 B10_3 37.0(3) . . . . ?
Cl9_3 B9_3 B12_3 O1_4 4.1(7) . . . . ?
B5_3 B9_3 B12_3 O1_4 -144.2(5) . . . . ?
B4_3 B9_3 B12_3 O1_4 152.4(5) . . . . ?
B10_3 B9_3 B12_3 O1_4 -106.0(6) . . . . ?
B8_3 B9_3 B12_3 O1_4 114.1(6) . . . . ?
Cl9_3 B9_3 B12_3 O1_5 -1.5(13) . . . . ?
B5_3 B9_3 B12_3 O1_5 -149.7(12) . . . . ?
B4_3 B9_3 B12_3 O1_5 146.9(12) . . . . ?
B10_3 B9_3 B12_3 O1_5 -111.5(12) . . . . ?
B8_3 B9_3 B12_3 O1_5 108.6(12) . . . . ?
Cl9_3 B9_3 B12_3 B7_3 -147.7(3) . . . . ?
B5_3 B9_3 B12_3 B7_3 64.1(4) . . . . ?
B4_3 B9_3 B12_3 B7_3 0.6(5) . . . . ?
B10_3 B9_3 B12_3 B7_3 102.2(4) . . . . ?
B8_3 B9_3 B12_3 B7_3 -37.6(3) . . . . ?
Cl9_3 B9_3 B12_3 B8_3 -110.1(4) . . . . ?
B5_3 B9_3 B12_3 B8_3 101.7(4) . . . . ?
B4_3 B9_3 B12_3 B8_3 38.2(3) . . . . ?
B10_3 B9_3 B12_3 B8_3 139.9(4) . . . . ?
Cl9_3 B9_3 B12_3 B11_3 146.7(3) . . . . ?
B5_3 B9_3 B12_3 B11_3 -1.5(4) . . . . ?
B4_3 B9_3 B12_3 B11_3 -65.0(4) . . . . ?
B10_3 B9_3 B12_3 B11_3 36.6(3) . . . . ?
B8_3 B9_3 B12_3 B11_3 -103.2(4) . . . . ?
Cl9_3 B9_3 B12_3 B10_3 110.1(4) . . . . ?
B5_3 B9_3 B12_3 B10_3 -38.2(3) . . . . ?
B4_3 B9_3 B12_3 B10_3 -101.6(4) . . . . ?
B8_3 B9_3 B12_3 B10_3 -139.9(4) . . . . ?
B2_3 B11_3 B12_3 O1_4 -157.1(5) . . . . ?
Cl11_3 B11_3 B12_3 O1_4 -9.0(7) . . . . ?
B6_3 B11_3 B12_3 O1_4 139.2(5) . . . . ?
B10_3 B11_3 B12_3 O1_4 101.1(5) . . . . ?
B7_3 B11_3 B12_3 O1_4 -119.1(5) . . . . ?
B2_3 B11_3 B12_3 O1_5 -143.4(9) . . . . ?
Cl11_3 B11_3 B12_3 O1_5 4.7(10) . . . . ?
B6_3 B11_3 B12_3 O1_5 152.9(9) . . . . ?
B10_3 B11_3 B12_3 O1_5 114.9(10) . . . . ?
B7_3 B11_3 B12_3 O1_5 -105.3(10) . . . . ?
B2_3 B11_3 B12_3 B7_3 -38.1(3) . . . . ?
Cl11_3 B11_3 B12_3 B7_3 110.0(4) . . . . ?
B6_3 B11_3 B12_3 B7_3 -101.8(4) . . . . ?
B10_3 B11_3 B12_3 B7_3 -139.8(3) . . . . ?
B2_3 B11_3 B12_3 B8_3 -0.8(5) . . . . ?
Cl11_3 B11_3 B12_3 B8_3 147.3(3) . . . . ?
B6_3 B11_3 B12_3 B8_3 -64.5(4) . . . . ?
B10_3 B11_3 B12_3 B8_3 -102.6(4) . . . . ?
B7_3 B11_3 B12_3 B8_3 37.2(3) . . . . ?
B2_3 B11_3 B12_3 B9_3 65.0(4) . . . . ?
Cl11_3 B11_3 B12_3 B9_3 -146.9(3) . . . . ?
B6_3 B11_3 B12_3 B9_3 1.3(4) . . . . ?
B10_3 B11_3 B12_3 B9_3 -36.8(3) . . . . ?
B7_3 B11_3 B12_3 B9_3 103.0(4) . . . . ?
B2_3 B11_3 B12_3 B10_3 101.8(4) . . . . ?
Cl11_3 B11_3 B12_3 B10_3 -110.1(4) . . . . ?
B6_3 B11_3 B12_3 B10_3 38.1(3) . . . . ?
B7_3 B11_3 B12_3 B10_3 139.8(3) . . . . ?
B6_3 B10_3 B12_3 O1_4 -154.6(5) . . . . ?
Cl10_3 B10_3 B12_3 O1_4 -5.9(6) . . . . ?
B5_3 B10_3 B12_3 O1_4 142.0(5) . . . . ?
B11_3 B10_3 B12_3 O1_4 -116.2(5) . . . . ?
B9_3 B10_3 B12_3 O1_4 103.9(5) . . . . ?
B6_3 B10_3 B12_3 O1_5 -142.1(9) . . . . ?
Cl10_3 B10_3 B12_3 O1_5 6.6(10) . . . . ?
B5_3 B10_3 B12_3 O1_5 154.5(9) . . . . ?
B11_3 B10_3 B12_3 O1_5 -103.7(10) . . . . ?
B9_3 B10_3 B12_3 O1_5 116.4(10) . . . . ?
B6_3 B10_3 B12_3 B7_3 -1.5(4) . . . . ?
Cl10_3 B10_3 B12_3 B7_3 147.2(3) . . . . ?
B5_3 B10_3 B12_3 B7_3 -64.9(4) . . . . ?
B11_3 B10_3 B12_3 B7_3 36.9(3) . . . . ?
B9_3 B10_3 B12_3 B7_3 -103.0(4) . . . . ?
B6_3 B10_3 B12_3 B8_3 64.4(4) . . . . ?
Cl10_3 B10_3 B12_3 B8_3 -146.9(3) . . . . ?
B5_3 B10_3 B12_3 B8_3 1.0(4) . . . . ?
B11_3 B10_3 B12_3 B8_3 102.8(4) . . . . ?
B9_3 B10_3 B12_3 B8_3 -37.1(3) . . . . ?
B6_3 B10_3 B12_3 B9_3 101.5(4) . . . . ?
Cl10_3 B10_3 B12_3 B9_3 -109.8(4) . . . . ?
B5_3 B10_3 B12_3 B9_3 38.1(3) . . . . ?
B11_3 B10_3 B12_3 B9_3 139.9(4) . . . . ?
B6_3 B10_3 B12_3 B11_3 -38.4(3) . . . . ?
Cl10_3 B10_3 B12_3 B11_3 110.3(4) . . . . ?
B5_3 B10_3 B12_3 B11_3 -101.8(4) . . . . ?
B9_3 B10_3 B12_3 B11_3 -139.9(4) . . . . ?
O1_5 B12_3 O1_4 S1_4 6(4) . . . . ?
B7_3 B12_3 O1_4 S1_4 -10.1(15) . . . . ?
B8_3 B12_3 O1_4 S1_4 -86.4(12) . . . . ?
B9_3 B12_3 O1_4 S1_4 -155.7(10) . . . . ?
B11_3 B12_3 O1_4 S1_4 67.5(13) . . . . ?
B10_3 B12_3 O1_4 S1_4 137.1(10) . . . . ?
Si1_4 O2_4 S1_4 O3_4 -37.5(10) . . . . ?
Si1_4 O2_4 S1_4 O1_4 -171.6(8) . . . . ?
Si1_4 O2_4 S1_4 C2_4 85.6(9) . . . . ?
B12_3 O1_4 S1_4 O3_4 -57.3(13) . . . . ?
B12_3 O1_4 S1_4 O2_4 75.2(12) . . . . ?
B12_3 O1_4 S1_4 C2_4 -174.6(11) . . . . ?
O3_4 S1_4 C2_4 F2_4 174.3(5) . . . . ?
O2_4 S1_4 C2_4 F2_4 49.4(7) . . . . ?
O1_4 S1_4 C2_4 F2_4 -63.6(7) . . . . ?
O3_4 S1_4 C2_4 F1_4 -65.5(12) . . . . ?
O2_4 S1_4 C2_4 F1_4 169.6(12) . . . . ?
O1_4 S1_4 C2_4 F1_4 56.6(13) . . . . ?
O3_4 S1_4 C2_4 F3_4 53.0(8) . . . . ?
O2_4 S1_4 C2_4 F3_4 -72.0(8) . . . . ?
O1_4 S1_4 C2_4 F3_4 175.1(8) . . . . ?
S1_4 O2_4 Si1_4 C5_4 -137.5(9) . . . . ?
S1_4 O2_4 Si1_4 C3_4 -1.2(10) . . . . ?
S1_4 O2_4 Si1_4 C7_4 105.9(9) . . . . ?
C5_4 Si1_4 C3_4 C4_4 -56.0(12) . . . . ?
O2_4 Si1_4 C3_4 C4_4 -178.8(8) . . . . ?
C7_4 Si1_4 C3_4 C4_4 78.1(9) . . . . ?
C3_4 Si1_4 C5_4 C6_4 -53.4(14) . . . . ?
O2_4 Si1_4 C5_4 C6_4 68.8(12) . . . . ?
C7_4 Si1_4 C5_4 C6_4 175.6(10) . . . . ?
C5_4 Si1_4 C7_4 C8_4 -25.9(11) . . . . ?
C3_4 Si1_4 C7_4 C8_4 -167.8(8) . . . . ?
O2_4 Si1_4 C7_4 C8_4 84.9(9) . . . . ?
O1_4 B12_3 O1_5 S1_5 -61(4) . . . . ?
B7_3 B12_3 O1_5 S1_5 105(2) . . . . ?
B8_3 B12_3 O1_5 S1_5 35(2) . . . . ?
B9_3 B12_3 O1_5 S1_5 -40(3) . . . . ?
B11_3 B12_3 O1_5 S1_5 173.9(18) . . . . ?
B10_3 B12_3 O1_5 S1_5 -116(2) . . . . ?
Si1_5 O2_5 S1_5 O3_5 34(3) . . . . ?
Si1_5 O2_5 S1_5 O1_5 167(3) . . . . ?
Si1_5 O2_5 S1_5 C2_5 -87(3) . . . . ?
B12_3 O1_5 S1_5 O3_5 30(3) . . . . ?
B12_3 O1_5 S1_5 O2_5 -97(2) . . . . ?
B12_3 O1_5 S1_5 C2_5 150(2) . . . . ?
O3_5 S1_5 C2_5 F2_5 -173.7(12) . . . . ?
O2_5 S1_5 C2_5 F2_5 -53.9(16) . . . . ?
O1_5 S1_5 C2_5 F2_5 60.5(15) . . . . ?
O3_5 S1_5 C2_5 F1_5 65(3) . . . . ?
O2_5 S1_5 C2_5 F1_5 -175(3) . . . . ?
O1_5 S1_5 C2_5 F1_5 -61(3) . . . . ?
O3_5 S1_5 C2_5 F3_5 -54.2(17) . . . . ?
O2_5 S1_5 C2_5 F3_5 65.6(18) . . . . ?
O1_5 S1_5 C2_5 F3_5 -180.0(17) . . . . ?
S1_5 O2_5 Si1_5 C7_5 -144(3) . . . . ?
S1_5 O2_5 Si1_5 C3_5 90(3) . . . . ?
S1_5 O2_5 Si1_5 C5_5 -27(3) . . . . ?
O2_5 Si1_5 C3_5 C4_5 78.9(17) . . . . ?
C7_5 Si1_5 C3_5 C4_5 -39.2(19) . . . . ?
C5_5 Si1_5 C3_5 C4_5 -171.2(16) . . . . ?
O2_5 Si1_5 C5_5 C6_5 -175.6(19) . . . . ?
C7_5 Si1_5 C5_5 C6_5 -62(2) . . . . ?
C3_5 Si1_5 C5_5 C6_5 73(2) . . . . ?
O2_5 Si1_5 C7_5 C8_5 154.9(17) . . . . ?
C3_5 Si1_5 C7_5 C8_5 -88.1(19) . . . . ?
C5_5 Si1_5 C7_5 C8_5 44(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_[POCOP_Pd]2Cl_CHB11Cl11OSO2CF3
_database_code_depnum_ccdc_archive 'CCDC 1060344'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H60 Cl F2 O4 P4 Pd2, C2 H B11 Cl10 F3 O3 S'
_chemical_formula_sum            'C38 H61 B11 Cl11 F5 O7 P4 Pd2 S'
_chemical_formula_weight         1602.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_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                   14.477(14)
_cell_length_b                   35.02(3)
_cell_length_c                   26.24(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.565(11)
_cell_angle_gamma                90
_cell_volume                     13288(22)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9362
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             6400
_exptl_transmission_factor_min   0.6213
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    1.167
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116712
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30439
_reflns_number_gt                25432
_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       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_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)+(0.0337P)²+21.9373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30439
_refine_ls_number_parameters     1521
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT094_POCOP_Pd2Cl_CHB11Cl11OSO2CF3 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.66       
RESPONSE: Residual density maxima and minima appear within 1 Angstrom of the
palladium centers, and are likely an artifact of the Fourier transform due to
truncated reflection data.
;
_vrf_PLAT213_POCOP_Pd2Cl_CHB11Cl11OSO2CF3 
;
PROBLEM: Atom F1_5            has ADP max/min Ratio .....        4.3 prolat
RESPONSE: The triflyloxy moieties in residues 4 and 5 refine with prolate atoms
due to thermal motion and disorder.
;
# end Validation Reply Form

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
C1_1 C 0.13253(18) 0.57162(7) 0.11662(10) 0.0195(5) Uani 1 1 d . . . . .
H1_1 H 0.1830 0.5557 0.1061 0.034(9) Uiso 1 1 calc R . . . .
B2_1 B 0.0221(2) 0.55403(9) 0.10763(12) 0.0228(6) Uani 1 1 d . . . . .
B3_1 B 0.0762(2) 0.55810(9) 0.17022(12) 0.0217(6) Uani 1 1 d . . . . .
B4_1 B 0.1511(2) 0.59895(9) 0.17079(11) 0.0191(6) Uani 1 1 d . . . . .
B5_1 B 0.1430(2) 0.61990(9) 0.10867(11) 0.0199(6) Uani 1 1 d . . . . .
B6_1 B 0.0630(2) 0.59241(9) 0.06945(11) 0.0223(6) Uani 1 1 d . . . . .
B7_1 B -0.0400(2) 0.57384(9) 0.15867(12) 0.0201(6) Uani 1 1 d . . . . .
B8_1 B 0.0404(2) 0.60148(8) 0.19787(11) 0.0187(6) Uani 1 1 d . . . . .
B9_1 B 0.0818(2) 0.64006(9) 0.15958(11) 0.0189(6) Uani 1 1 d . . . . .
B10_1 B 0.0271(2) 0.63641(9) 0.09614(12) 0.0213(6) Uani 1 1 d . . . . .
B11_1 B -0.0482(2) 0.59532(9) 0.09590(12) 0.0212(6) Uani 1 1 d . . . . .
B12_1 B -0.0360(2) 0.62457(9) 0.15165(11) 0.0184(6) Uani 1 1 d . . . . .
Cl2_1 Cl 0.00155(6) 0.50908(2) 0.07912(3) 0.03744(18) Uani 1 1 d . . . . .
Cl3_1 Cl 0.10840(6) 0.51686(2) 0.20532(3) 0.03385(17) Uani 1 1 d . . . . .
Cl4_1 Cl 0.25896(5) 0.59814(2) 0.20598(3) 0.02958(16) Uani 1 1 d . . . . .
Cl5_1 Cl 0.24296(5) 0.63982(2) 0.08238(3) 0.03194(16) Uani 1 1 d . . . . .
Cl6_1 Cl 0.08189(6) 0.58500(3) 0.00357(3) 0.03518(18) Uani 1 1 d . . . . .
Cl7_1 Cl -0.13575(5) 0.55098(2) 0.18578(3) 0.03411(17) Uani 1 1 d . . . . .
Cl8_1 Cl 0.02723(5) 0.60620(2) 0.26492(3) 0.02872(15) Uani 1 1 d . . . . .
Cl9_1 Cl 0.11014(5) 0.68484(2) 0.18756(3) 0.03325(17) Uani 1 1 d . . . . .
Cl10_1 Cl 0.00577(6) 0.67683(2) 0.05675(3) 0.03576(18) Uani 1 1 d . . . . .
Cl11_1 Cl -0.15109(5) 0.59205(3) 0.05625(3) 0.03689(18) Uani 1 1 d . . . . .
O1_2 O -0.10536(14) 0.64804(6) 0.17380(8) 0.0300(5) Uani 1 1 d D . . . .
O2_2 O -0.20261(17) 0.67874(7) 0.10709(9) 0.0425(6) Uani 1 1 d D . . . .
O3_2 O -0.27169(17) 0.63930(7) 0.17270(10) 0.0464(6) Uani 1 1 d D . . . .
S1_2 S -0.20060(5) 0.66376(2) 0.15707(3) 0.02390(14) Uani 1 1 d D . . . .
C1_2 C -0.1955(2) 0.70364(9) 0.20196(13) 0.0333(7) Uani 1 1 d D . . . .
F1_2 F -0.27414(16) 0.72254(7) 0.19705(10) 0.0618(7) Uani 1 1 d D . . . .
F2_2 F -0.12741(15) 0.72687(6) 0.19154(9) 0.0510(6) Uani 1 1 d D . . . .
F3_2 F -0.18320(17) 0.69171(6) 0.24970(8) 0.0526(6) Uani 1 1 d D . . . .
C1_3 C 1.0886(2) 0.42737(8) 0.35869(11) 0.0234(6) Uani 1 1 d . . . . .
H1_3 H 1.1348 0.4468 0.3531 0.025(8) Uiso 1 1 calc R . . . .
B2_3 B 0.9795(2) 0.43445(9) 0.33124(13) 0.0243(7) Uani 1 1 d . . . . .
B3_3 B 1.0008(3) 0.43830(9) 0.39918(13) 0.0263(7) Uani 1 1 d . . . . .
B4_3 B 1.0914(2) 0.40548(9) 0.41721(13) 0.0265(7) Uani 1 1 d . . . . .
B5_3 B 1.1252(2) 0.38083(9) 0.36098(13) 0.0238(6) Uani 1 1 d . . . . .
B6_3 B 1.0565(2) 0.39890(9) 0.30803(12) 0.0225(6) Uani 1 1 d . . . . .
B7_3 B 0.9034(2) 0.41196(9) 0.37372(13) 0.0261(7) Uani 1 1 d . . . . .
B8_3 B 0.9738(2) 0.39406(9) 0.42750(12) 0.0245(7) Uani 1 1 d . . . . .
B9_3 B 1.0505(2) 0.35846(9) 0.40406(12) 0.0220(6) Uani 1 1 d . . . . .
B10_3 B 1.0288(2) 0.35434(9) 0.33585(12) 0.0212(6) Uani 1 1 d . . . . .
B11_3 B 0.9381(2) 0.38752(9) 0.31687(12) 0.0239(7) Uani 1 1 d . . . . .
B12_3 B 0.9346(2) 0.36265(9) 0.37696(12) 0.0215(6) Uani 1 1 d . . . . .
Cl2_3 Cl 0.95456(6) 0.47500(2) 0.29339(3) 0.03733(18) Uani 1 1 d . . . . .
Cl3_3 Cl 0.99232(7) 0.48209(2) 0.43115(3) 0.0435(2) Uani 1 1 d . . . . .
Cl4_3 Cl 1.17632(7) 0.41831(3) 0.46509(3) 0.0448(2) Uani 1 1 d . . . . .
Cl5_3 Cl 1.24298(5) 0.36902(2) 0.35363(4) 0.03877(19) Uani 1 1 d . . . . .
Cl6_3 Cl 1.10433(6) 0.40491(2) 0.24730(3) 0.03686(18) Uani 1 1 d . . . . .
Cl7_3 Cl 0.78839(6) 0.42868(3) 0.37958(4) 0.0457(2) Uani 1 1 d . . . . .
Cl8_3 Cl 0.93267(7) 0.39124(2) 0.49020(3) 0.0408(2) Uani 1 1 d . . . . .
Cl9_3 Cl 1.08494(6) 0.31872(2) 0.44246(3) 0.03368(17) Uani 1 1 d . . . . .
Cl10_3 Cl 1.04520(6) 0.31080(2) 0.30277(3) 0.03634(18) Uani 1 1 d . . . . .
Cl11_3 Cl 0.86179(6) 0.37905(3) 0.26280(3) 0.0405(2) Uani 1 1 d . . . . .
O1_4 O 0.86921(15) 0.33468(7) 0.39135(9) 0.0385(5) Uani 0.585(3) 1 d D U P A 1
O2_4 O 0.7785(10) 0.3015(4) 0.3252(3) 0.108(5) Uani 0.585(3) 1 d D U P A 1
O3_4 O 0.7045(4) 0.34532(18) 0.3824(3) 0.088(2) Uani 0.585(3) 1 d D . P A 1
S1_4 S 0.77522(10) 0.31934(4) 0.37324(6) 0.0337(4) Uani 0.585(3) 1 d D . P A 1
C1_4 C 0.7718(5) 0.28188(18) 0.4209(3) 0.0433(18) Uani 0.585(3) 1 d D U P A 1
F1_4 F 0.6948(9) 0.2630(3) 0.4139(6) 0.075(3) Uani 0.585(3) 1 d D U P A 1
F2_4 F 0.7817(10) 0.2949(4) 0.4669(3) 0.109(5) Uani 0.585(3) 1 d D U P A 1
F3_4 F 0.8390(3) 0.25747(11) 0.41569(19) 0.0619(12) Uani 0.585(3) 1 d D . P A 1
O1_5 O 0.86921(15) 0.33468(7) 0.39135(9) 0.0385(5) Uani 0.415(3) 1 d D U P A 2
O2_5 O 0.7943(8) 0.3014(5) 0.3208(4) 0.043(3) Uani 0.415(3) 1 d D U P A 2
O3_5 O 0.8851(5) 0.26667(18) 0.3867(3) 0.0556(19) Uani 0.415(3) 1 d D . P A 2
S1_5 S 0.82928(13) 0.29763(5) 0.37090(7) 0.0276(6) Uani 0.415(3) 1 d D . P A 2
C1_5 C 0.7303(7) 0.2974(3) 0.4113(5) 0.072(4) Uani 0.415(3) 1 d D U P A 2
F1_5 F 0.6807(12) 0.2666(4) 0.4030(8) 0.094(7) Uani 0.415(3) 1 d D U P A 2
F2_5 F 0.7523(11) 0.3010(5) 0.4598(4) 0.083(5) Uani 0.415(3) 1 d D U P A 2
F3_5 F 0.6765(5) 0.3267(3) 0.4001(5) 0.108(4) Uani 0.415(3) 1 d D . P A 2
Pd1_6 Pd 0.47896(2) 0.31252(2) 0.11725(2) 0.01735(5) Uani 1 1 d . . . . .
P1_6 P 0.46323(5) 0.30101(2) 0.03055(3) 0.02100(14) Uani 1 1 d . . . . .
P2_6 P 0.49700(5) 0.30196(2) 0.20385(3) 0.02066(14) Uani 1 1 d . . . . .
O1_6 O 0.45827(15) 0.25424(5) 0.02615(7) 0.0251(4) Uani 1 1 d . . . . .
O2_6 O 0.49870(15) 0.25508(5) 0.20920(7) 0.0271(5) Uani 1 1 d . . . . .
C1_6 C 0.48020(18) 0.25639(7) 0.11753(10) 0.0177(5) Uani 1 1 d . . . . .
C2_6 C 0.47022(18) 0.23528(7) 0.07234(10) 0.0185(5) Uani 1 1 d . . . . .
C3_6 C 0.4697(2) 0.19582(8) 0.07149(10) 0.0234(6) Uani 1 1 d . . . . .
H3_6 H 0.4631 0.1819 0.0405 0.028 Uiso 1 1 calc R U . . .
C4_6 C 0.4793(2) 0.17767(8) 0.11829(11) 0.0252(6) Uani 1 1 d . . . . .
C5_6 C 0.4890(2) 0.19632(8) 0.16494(11) 0.0241(6) Uani 1 1 d . . . . .
H5_6 H 0.4952 0.1827 0.1962 0.029 Uiso 1 1 calc R U . . .
C6_6 C 0.48924(19) 0.23562(8) 0.16332(10) 0.0202(5) Uani 1 1 d . . . . .
F1_6 F 0.47859(16) 0.13919(5) 0.11866(7) 0.0427(5) Uani 1 1 d . . . . .
C58_6 C 0.4044(2) 0.31544(8) 0.24555(11) 0.0284(6) Uani 1 1 d . . . . .
H58_6 H 0.4052 0.3439 0.2484 0.034 Uiso 1 1 calc R U . . .
C60_6 C 0.4193(3) 0.29929(10) 0.29986(13) 0.0493(10) Uani 1 1 d . . . . .
H60A_6 H 0.4235 0.2714 0.2983 0.074 Uiso 1 1 calc R U . . .
H60B_6 H 0.3672 0.3066 0.3204 0.074 Uiso 1 1 calc R U . . .
H60C_6 H 0.4767 0.3096 0.3155 0.074 Uiso 1 1 calc R U . . .
C59_6 C 0.3105(3) 0.30415(13) 0.22073(17) 0.0554(11) Uani 1 1 d . . . . .
H59A_6 H 0.3026 0.3165 0.1873 0.083 Uiso 1 1 calc R U . . .
H59B_6 H 0.2610 0.3124 0.2425 0.083 Uiso 1 1 calc R U . . .
H59C_6 H 0.3079 0.2764 0.2165 0.083 Uiso 1 1 calc R U . . .
C61_6 C 0.6064(2) 0.31603(9) 0.23577(11) 0.0290(6) Uani 1 1 d . . . . .
H61_6 H 0.6126 0.3022 0.2691 0.035 Uiso 1 1 calc R U . . .
C62_6 C 0.6066(2) 0.35863(10) 0.24666(14) 0.0386(8) Uani 1 1 d . . . . .
H62A_6 H 0.5937 0.3727 0.2148 0.058 Uiso 1 1 calc R U . . .
H62B_6 H 0.6673 0.3662 0.2613 0.058 Uiso 1 1 calc R U . . .
H62C_6 H 0.5590 0.3645 0.2709 0.058 Uiso 1 1 calc R U . . .
C63_6 C 0.6869(2) 0.30380(11) 0.20302(14) 0.0426(9) Uani 1 1 d . . . . .
H63A_6 H 0.6842 0.3182 0.1710 0.064 Uiso 1 1 calc R U . . .
H63B_6 H 0.6819 0.2764 0.1956 0.064 Uiso 1 1 calc R U . . .
H63C_6 H 0.7457 0.3089 0.2217 0.064 Uiso 1 1 calc R U . . .
C34_6 C 0.5608(2) 0.31168(8) -0.00964(10) 0.0238(6) Uani 1 1 d . . . . .
H34_6 H 0.5688 0.3400 -0.0107 0.029 Uiso 1 1 calc R U . . .
C39_6 C 0.6482(2) 0.29435(10) 0.01597(13) 0.0349(7) Uani 1 1 d . . . . .
H39A_6 H 0.6419 0.2665 0.0172 0.052 Uiso 1 1 calc R U . . .
H39B_6 H 0.6567 0.3044 0.0507 0.052 Uiso 1 1 calc R U . . .
H39C_6 H 0.7019 0.3011 -0.0037 0.052 Uiso 1 1 calc R U . . .
C35_6 C 0.5450(2) 0.29723(9) -0.06485(11) 0.0346(7) Uani 1 1 d . . . . .
H35A_6 H 0.4920 0.3106 -0.0811 0.052 Uiso 1 1 calc R U . . .
H35B_6 H 0.5326 0.2697 -0.0645 0.052 Uiso 1 1 calc R U . . .
H35C_6 H 0.6003 0.3022 -0.0840 0.052 Uiso 1 1 calc R U . . .
C30_6 C 0.3574(2) 0.31635(10) -0.00385(12) 0.0352(7) Uani 1 1 d . . . . .
H30_6 H 0.3553 0.3043 -0.0385 0.042 Uiso 1 1 calc R U . . .
C32_6 C 0.2724(3) 0.30320(14) 0.02427(16) 0.0563(11) Uani 1 1 d . . . . .
H32A_6 H 0.2161 0.3118 0.0055 0.084 Uiso 1 1 calc R U . . .
H32B_6 H 0.2745 0.3141 0.0587 0.084 Uiso 1 1 calc R U . . .
H32C_6 H 0.2722 0.2753 0.0265 0.084 Uiso 1 1 calc R U . . .
C31_6 C 0.3600(3) 0.35925(11) -0.01031(15) 0.0515(10) Uani 1 1 d . . . . .
H31A_6 H 0.4158 0.3665 -0.0278 0.077 Uiso 1 1 calc R U . . .
H31B_6 H 0.3606 0.3715 0.0233 0.077 Uiso 1 1 calc R U . . .
H31C_6 H 0.3052 0.3676 -0.0306 0.077 Uiso 1 1 calc R U . . .
Pd1_7 Pd 0.49025(2) 0.44821(2) 0.12183(2) 0.01826(5) Uani 1 1 d . . . . .
P1_7 P 0.34280(5) 0.46661(2) 0.14044(3) 0.01933(14) Uani 1 1 d . . . . .
P2_7 P 0.64693(5) 0.45216(2) 0.11157(3) 0.02071(14) Uani 1 1 d . . . . .
O1_7 O 0.34301(13) 0.51334(5) 0.13326(7) 0.0223(4) Uani 1 1 d . . . . .
O2_7 O 0.66607(14) 0.49777(6) 0.10308(8) 0.0285(5) Uani 1 1 d . . . . .
C1_7 C 0.50458(19) 0.50425(7) 0.11916(10) 0.0196(5) Uani 1 1 d . . . . .
C2_7 C 0.42979(19) 0.52881(8) 0.12576(10) 0.0201(5) Uani 1 1 d . . . . .
C3_7 C 0.4387(2) 0.56792(8) 0.12446(10) 0.0231(6) Uani 1 1 d . . . . .
H3_7 H 0.3872 0.5842 0.1287 0.028 Uiso 1 1 calc R U . . .
C4_7 C 0.5252(2) 0.58239(8) 0.11669(11) 0.0261(6) Uani 1 1 d . . . . .
C5_7 C 0.6031(2) 0.56019(8) 0.10918(11) 0.0275(6) Uani 1 1 d . . . . .
H5_7 H 0.6617 0.5712 0.1035 0.033 Uiso 1 1 calc R U . . .
C6_7 C 0.5901(2) 0.52102(8) 0.11047(10) 0.0243(6) Uani 1 1 d . . . . .
F1_7 F 0.53504(14) 0.62057(5) 0.11684(8) 0.0398(5) Uani 1 1 d . . . . .
C7_7 C 0.3191(2) 0.45982(8) 0.20838(11) 0.0250(6) Uani 1 1 d . . . . .
H7_7 H 0.2512 0.4628 0.2126 0.030 Uiso 1 1 calc R U . . .
C8_7 C 0.3701(3) 0.49035(10) 0.24057(12) 0.0388(8) Uani 1 1 d . . . . .
H8A_7 H 0.4365 0.4889 0.2351 0.058 Uiso 1 1 calc R U . . .
H8B_7 H 0.3594 0.4860 0.2767 0.058 Uiso 1 1 calc R U . . .
H8C_7 H 0.3471 0.5157 0.2305 0.058 Uiso 1 1 calc R U . . .
C9_7 C 0.3483(2) 0.42016(9) 0.22656(12) 0.0313(7) Uani 1 1 d . . . . .
H9A_7 H 0.3185 0.4009 0.2043 0.047 Uiso 1 1 calc R U . . .
H9B_7 H 0.3296 0.4164 0.2616 0.047 Uiso 1 1 calc R U . . .
H9C_7 H 0.4156 0.4177 0.2254 0.047 Uiso 1 1 calc R U . . .
C10_7 C 0.2369(2) 0.45519(9) 0.10245(12) 0.0289(6) Uani 1 1 d . . . . .
H10_7 H 0.1864 0.4718 0.1148 0.035 Uiso 1 1 calc R U . . .
C11_7 C 0.2072(2) 0.41386(10) 0.10861(14) 0.0411(8) Uani 1 1 d . . . . .
H11A_7 H 0.1528 0.4087 0.0860 0.062 Uiso 1 1 calc R U . . .
H11B_7 H 0.1918 0.4093 0.1441 0.062 Uiso 1 1 calc R U . . .
H11C_7 H 0.2578 0.3969 0.0997 0.062 Uiso 1 1 calc R U . . .
C12_7 C 0.2503(3) 0.46538(11) 0.04627(13) 0.0477(9) Uani 1 1 d . . . . .
H12A_7 H 0.2984 0.4490 0.0328 0.072 Uiso 1 1 calc R U . . .
H12B_7 H 0.2690 0.4922 0.0438 0.072 Uiso 1 1 calc R U . . .
H12C_7 H 0.1921 0.4614 0.0265 0.072 Uiso 1 1 calc R U . . .
C13_7 C 0.7264(2) 0.44075(8) 0.16568(11) 0.0245(6) Uani 1 1 d . . . . .
H13_7 H 0.7210 0.4128 0.1728 0.029 Uiso 1 1 calc R U . . .
C14_7 C 0.6966(2) 0.46253(10) 0.21318(12) 0.0362(7) Uani 1 1 d . . . . .
H14A_7 H 0.7006 0.4901 0.2070 0.054 Uiso 1 1 calc R U . . .
H14B_7 H 0.7375 0.4557 0.2425 0.054 Uiso 1 1 calc R U . . .
H14C_7 H 0.6328 0.4557 0.2202 0.054 Uiso 1 1 calc R U . . .
C15_7 C 0.8281(2) 0.44912(9) 0.15413(13) 0.0311(7) Uani 1 1 d . . . . .
H15A_7 H 0.8487 0.4310 0.1285 0.047 Uiso 1 1 calc R U . . .
H15B_7 H 0.8670 0.4464 0.1855 0.047 Uiso 1 1 calc R U . . .
H15C_7 H 0.8333 0.4752 0.1411 0.047 Uiso 1 1 calc R U . . .
C16_7 C 0.6938(2) 0.43102(9) 0.05467(11) 0.0302(7) Uani 1 1 d . . . . .
H16_7 H 0.7552 0.4429 0.0488 0.036 Uiso 1 1 calc R U . . .
C17_7 C 0.6281(3) 0.43913(12) 0.00808(13) 0.0486(10) Uani 1 1 d . . . . .
H17A_7 H 0.6561 0.4298 -0.0229 0.073 Uiso 1 1 calc R U . . .
H17B_7 H 0.6173 0.4667 0.0052 0.073 Uiso 1 1 calc R U . . .
H17C_7 H 0.5691 0.4260 0.0123 0.073 Uiso 1 1 calc R U . . .
C18_7 C 0.7072(2) 0.38828(9) 0.06267(13) 0.0373(8) Uani 1 1 d . . . . .
H18A_7 H 0.7304 0.3768 0.0316 0.056 Uiso 1 1 calc R U . . .
H18B_7 H 0.6479 0.3765 0.0703 0.056 Uiso 1 1 calc R U . . .
H18C_7 H 0.7519 0.3840 0.0912 0.056 Uiso 1 1 calc R U . . .
Cl1_8 Cl 0.46256(7) 0.38050(2) 0.11918(4) 0.0498(2) Uani 1 1 d . . . . .
Pd1_9 Pd 0.51007(2) 0.43441(2) 0.61669(2) 0.01881(5) Uani 1 1 d . . . . .
P1_9 P 0.37316(5) 0.44461(2) 0.65561(3) 0.02604(16) Uani 1 1 d . . . . .
P2_9 P 0.64951(5) 0.44687(2) 0.58042(3) 0.02145(14) Uani 1 1 d . . . . .
O1_9 O 0.37916(15) 0.48928(6) 0.67481(8) 0.0307(5) Uani 1 1 d . . . . .
O2_9 O 0.65645(14) 0.49381(6) 0.58119(8) 0.0274(4) Uani 1 1 d . . . . .
C1_9 C 0.51837(19) 0.49002(8) 0.62843(10) 0.0208(5) Uani 1 1 d . . . . .
C2_9 C 0.45204(19) 0.50954(8) 0.65558(10) 0.0232(6) Uani 1 1 d . . . . .
C3_9 C 0.4555(2) 0.54854(8) 0.66370(11) 0.0272(6) Uani 1 1 d . . . . .
H3_9 H 0.4098 0.5614 0.6821 0.033 Uiso 1 1 calc R U . . .
C4_9 C 0.5291(2) 0.56781(8) 0.64366(12) 0.0297(7) Uani 1 1 d . . . . .
C5_9 C 0.5972(2) 0.55075(8) 0.61641(11) 0.0275(6) Uani 1 1 d . . . . .
H5_9 H 0.6467 0.5651 0.6034 0.033 Uiso 1 1 calc R U . . .
C6_9 C 0.58978(19) 0.51168(8) 0.60897(10) 0.0229(6) Uani 1 1 d . . . . .
F1_9 F 0.53403(14) 0.60592(5) 0.65088(8) 0.0400(5) Uani 1 1 d . . . . .
C7_9 C 0.3508(3) 0.41939(11) 0.71455(14) 0.0474(10) Uani 1 1 d . . . . .
H7_9 H 0.3000 0.4328 0.7319 0.057 Uiso 1 1 calc R U . . .
C8_9 C 0.4379(4) 0.41992(14) 0.74988(15) 0.0727(15) Uani 1 1 d . . . . .
H8A_9 H 0.4894 0.4085 0.7323 0.109 Uiso 1 1 calc R U . . .
H8B_9 H 0.4267 0.4053 0.7808 0.109 Uiso 1 1 calc R U . . .
H8C_9 H 0.4534 0.4463 0.7591 0.109 Uiso 1 1 calc R U . . .
C9_9 C 0.3193(3) 0.37862(11) 0.70152(16) 0.0600(12) Uani 1 1 d . . . . .
H9A_9 H 0.2604 0.3795 0.6816 0.090 Uiso 1 1 calc R U . . .
H9B_9 H 0.3112 0.3643 0.7331 0.090 Uiso 1 1 calc R U . . .
H9C_9 H 0.3660 0.3660 0.6815 0.090 Uiso 1 1 calc R U . . .
C10_9 C 0.2673(2) 0.44404(10) 0.61458(16) 0.0445(9) Uani 1 1 d . . . . .
H10_9 H 0.2589 0.4175 0.6012 0.053 Uiso 1 1 calc R U . . .
C11_9 C 0.2793(3) 0.47024(11) 0.56911(16) 0.0539(11) Uani 1 1 d . . . . .
H11A_9 H 0.3316 0.4614 0.5498 0.081 Uiso 1 1 calc R U . . .
H11B_9 H 0.2912 0.4963 0.5812 0.081 Uiso 1 1 calc R U . . .
H11C_9 H 0.2228 0.4699 0.5471 0.081 Uiso 1 1 calc R U . . .
C12_9 C 0.1808(3) 0.45423(14) 0.6436(2) 0.0798(17) Uani 1 1 d . . . . .
H12A_9 H 0.1260 0.4527 0.6203 0.120 Uiso 1 1 calc R U . . .
H12B_9 H 0.1869 0.4802 0.6571 0.120 Uiso 1 1 calc R U . . .
H12C_9 H 0.1743 0.4363 0.6718 0.120 Uiso 1 1 calc R U . . .
C13_9 C 0.7570(2) 0.43339(9) 0.61519(12) 0.0299(6) Uani 1 1 d . . . . .
H13_9 H 0.7638 0.4050 0.6127 0.036 Uiso 1 1 calc R U . . .
C14_9 C 0.7493(3) 0.44371(13) 0.67141(13) 0.0509(10) Uani 1 1 d . . . . .
H14A_9 H 0.7468 0.4715 0.6750 0.076 Uiso 1 1 calc R U . . .
H14B_9 H 0.8033 0.4338 0.6910 0.076 Uiso 1 1 calc R U . . .
H14C_9 H 0.6930 0.4324 0.6842 0.076 Uiso 1 1 calc R U . . .
C15_9 C 0.8425(2) 0.45174(11) 0.59332(15) 0.0432(9) Uani 1 1 d . . . . .
H15A_9 H 0.8493 0.4428 0.5583 0.065 Uiso 1 1 calc R U . . .
H15B_9 H 0.8975 0.4446 0.6143 0.065 Uiso 1 1 calc R U . . .
H15C_9 H 0.8356 0.4796 0.5933 0.065 Uiso 1 1 calc R U . . .
C16_9 C 0.6622(2) 0.43604(10) 0.51296(12) 0.0359(8) Uani 1 1 d . . . . .
H16_9 H 0.7175 0.4500 0.5011 0.043 Uiso 1 1 calc R U . . .
C17_9 C 0.5771(3) 0.45001(17) 0.48214(14) 0.0698(15) Uani 1 1 d . . . . .
H17A_9 H 0.5866 0.4466 0.4457 0.105 Uiso 1 1 calc R U . . .
H17B_9 H 0.5671 0.4771 0.4892 0.105 Uiso 1 1 calc R U . . .
H17C_9 H 0.5229 0.4353 0.4917 0.105 Uiso 1 1 calc R U . . .
C18_9 C 0.6773(3) 0.39343(11) 0.50591(16) 0.0591(12) Uani 1 1 d . . . . .
H18A_9 H 0.6846 0.3879 0.4697 0.089 Uiso 1 1 calc R U . . .
H18B_9 H 0.6240 0.3794 0.5179 0.089 Uiso 1 1 calc R U . . .
H18C_9 H 0.7332 0.3855 0.5256 0.089 Uiso 1 1 calc R U . . .
Pd1_10 Pd 0.48423(2) 0.29979(2) 0.61440(2) 0.01938(5) Uani 1 1 d . . . . .
P1_10 P 0.58550(5) 0.28962(2) 0.68346(3) 0.02275(15) Uani 1 1 d . . . . .
P2_10 P 0.37920(5) 0.28721(2) 0.54812(3) 0.02291(15) Uani 1 1 d . . . . .
O1_10 O 0.58132(15) 0.24339(6) 0.69366(8) 0.0312(5) Uani 1 1 d . . . . .
O2_10 O 0.37616(15) 0.24056(6) 0.54385(8) 0.0295(5) Uani 1 1 d . . . . .
C1_10 C 0.47798(19) 0.24355(8) 0.61896(10) 0.0225(6) Uani 1 1 d . . . . .
C2_10 C 0.5279(2) 0.22334(8) 0.65699(11) 0.0271(6) Uani 1 1 d . . . . .
C3_10 C 0.5276(2) 0.18392(9) 0.66023(12) 0.0347(7) Uani 1 1 d . . . . .
H3_10 H 0.5612 0.1707 0.6867 0.042 Uiso 1 1 calc R U . . .
C4_10 C 0.4754(2) 0.16486(8) 0.62271(13) 0.0349(7) Uani 1 1 d . . . . .
C5_10 C 0.4241(2) 0.18258(9) 0.58358(12) 0.0318(7) Uani 1 1 d . . . . .
H5_10 H 0.3890 0.1684 0.5587 0.038 Uiso 1 1 calc R U . . .
C6_10 C 0.4269(2) 0.22205(8) 0.58278(11) 0.0263(6) Uani 1 1 d . . . . .
F1_10 F 0.47366(17) 0.12634(5) 0.62440(9) 0.0536(6) Uani 1 1 d . . . . .
C7_10 C 0.5623(2) 0.30891(10) 0.74656(12) 0.0351(7) Uani 1 1 d . . . . .
H7_10 H 0.5639 0.3374 0.7439 0.042 Uiso 1 1 calc R U . . .
C8_10 C 0.6339(3) 0.29719(12) 0.78875(13) 0.0504(10) Uani 1 1 d . . . . .
H8A_10 H 0.6344 0.2693 0.7921 0.076 Uiso 1 1 calc R U . . .
H8B_10 H 0.6175 0.3087 0.8212 0.076 Uiso 1 1 calc R U . . .
H8C_10 H 0.6953 0.3060 0.7798 0.076 Uiso 1 1 calc R U . . .
C9_10 C 0.4642(3) 0.29756(13) 0.76036(15) 0.0522(10) Uani 1 1 d . . . . .
H9A_10 H 0.4205 0.3044 0.7323 0.078 Uiso 1 1 calc R U . . .
H9B_10 H 0.4477 0.3111 0.7914 0.078 Uiso 1 1 calc R U . . .
H9C_10 H 0.4618 0.2700 0.7663 0.078 Uiso 1 1 calc R U . . .
C10_10 C 0.7073(2) 0.29710(9) 0.67203(12) 0.0295(6) Uani 1 1 d . . . . .
H10_10 H 0.7454 0.2853 0.7006 0.035 Uiso 1 1 calc R U . . .
C11_10 C 0.7302(2) 0.27739(11) 0.62195(15) 0.0451(9) Uani 1 1 d . . . . .
H11A_10 H 0.6946 0.2893 0.5936 0.068 Uiso 1 1 calc R U . . .
H11B_10 H 0.7140 0.2503 0.6238 0.068 Uiso 1 1 calc R U . . .
H11C_10 H 0.7964 0.2800 0.6165 0.068 Uiso 1 1 calc R U . . .
C12_10 C 0.7281(2) 0.33981(10) 0.67059(15) 0.0420(8) Uani 1 1 d . . . . .
H12A_10 H 0.7926 0.3437 0.6620 0.063 Uiso 1 1 calc R U . . .
H12B_10 H 0.7180 0.3510 0.7041 0.063 Uiso 1 1 calc R U . . .
H12C_10 H 0.6871 0.3521 0.6448 0.063 Uiso 1 1 calc R U . . .
C13_10 C 0.2587(2) 0.29913(9) 0.55918(12) 0.0289(6) Uani 1 1 d . . . . .
H13_10 H 0.2186 0.2873 0.5315 0.035 Uiso 1 1 calc R U . . .
C14_10 C 0.2444(2) 0.34199(10) 0.55772(15) 0.0432(9) Uani 1 1 d . . . . .
H14A_10 H 0.2581 0.3517 0.5238 0.065 Uiso 1 1 calc R U . . .
H14B_10 H 0.2858 0.3541 0.5835 0.065 Uiso 1 1 calc R U . . .
H14C_10 H 0.1801 0.3479 0.5649 0.065 Uiso 1 1 calc R U . . .
C15_10 C 0.2323(2) 0.28218(11) 0.61042(13) 0.0418(8) Uani 1 1 d . . . . .
H15A_10 H 0.1663 0.2864 0.6150 0.063 Uiso 1 1 calc R U . . .
H15B_10 H 0.2685 0.2946 0.6382 0.063 Uiso 1 1 calc R U . . .
H15C_10 H 0.2452 0.2547 0.6108 0.063 Uiso 1 1 calc R U . . .
C16_10 C 0.4034(3) 0.30112(11) 0.48296(13) 0.0444(9) Uani 1 1 d . . . . .
H16_10 H 0.3921 0.3292 0.4797 0.053 Uiso 1 1 calc R U . . .
C17_10 C 0.3395(3) 0.28082(14) 0.44270(13) 0.0590(12) Uani 1 1 d . . . . .
H17A_10 H 0.3547 0.2893 0.4085 0.088 Uiso 1 1 calc R U . . .
H17B_10 H 0.2749 0.2871 0.4486 0.088 Uiso 1 1 calc R U . . .
H17C_10 H 0.3482 0.2531 0.4454 0.088 Uiso 1 1 calc R U . . .
C18_10 C 0.5055(3) 0.29398(15) 0.47409(17) 0.0665(13) Uani 1 1 d . . . . .
H18A_10 H 0.5195 0.3025 0.4397 0.100 Uiso 1 1 calc R U . . .
H18B_10 H 0.5187 0.2666 0.4775 0.100 Uiso 1 1 calc R U . . .
H18C_10 H 0.5436 0.3082 0.4993 0.100 Uiso 1 1 calc R U . . .
Cl1_11 Cl 0.49525(6) 0.36741(2) 0.59543(3) 0.03379(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 B5_1 1.711(4) . ?
C1_1 B2_1 1.720(4) . ?
C1_1 B6_1 1.721(4) . ?
C1_1 B3_1 1.723(4) . ?
C1_1 B4_1 1.724(4) . ?
C1_1 H1_1 0.9700 . ?
B2_1 Cl2_1 1.763(3) . ?
B2_1 B7_1 1.786(4) . ?
B2_1 B11_1 1.787(5) . ?
B2_1 B6_1 1.793(5) . ?
B2_1 B3_1 1.793(5) . ?
B3_1 Cl3_1 1.764(3) . ?
B3_1 B8_1 1.771(4) . ?
B3_1 B7_1 1.783(5) . ?
B3_1 B4_1 1.794(5) . ?
B4_1 B9_1 1.771(4) . ?
B4_1 Cl4_1 1.779(3) . ?
B4_1 B8_1 1.783(5) . ?
B4_1 B5_1 1.786(4) . ?
B5_1 Cl5_1 1.774(3) . ?
B5_1 B9_1 1.781(4) . ?
B5_1 B10_1 1.791(5) . ?
B5_1 B6_1 1.794(5) . ?
B6_1 B10_1 1.780(5) . ?
B6_1 Cl6_1 1.781(3) . ?
B6_1 B11_1 1.785(5) . ?
B7_1 Cl7_1 1.777(3) . ?
B7_1 B12_1 1.787(5) . ?
B7_1 B8_1 1.801(4) . ?
B7_1 B11_1 1.810(5) . ?
B8_1 Cl8_1 1.786(3) . ?
B8_1 B12_1 1.796(4) . ?
B8_1 B9_1 1.802(4) . ?
B9_1 Cl9_1 1.772(3) . ?
B9_1 B12_1 1.793(5) . ?
B9_1 B10_1 1.816(4) . ?
B10_1 Cl10_1 1.772(3) . ?
B10_1 B12_1 1.802(5) . ?
B10_1 B11_1 1.806(5) . ?
B11_1 Cl11_1 1.781(3) . ?
B11_1 B12_1 1.788(4) . ?
B12_1 O1_2 1.440(4) . ?
O1_2 S1_2 1.530(2) . ?
O2_2 S1_2 1.411(3) . ?
O3_2 S1_2 1.414(3) . ?
S1_2 C1_2 1.826(3) . ?
C1_2 F2_2 1.317(4) . ?
C1_2 F1_2 1.318(4) . ?
C1_2 F3_2 1.325(4) . ?
C1_3 B6_3 1.709(4) . ?
C1_3 B5_3 1.714(4) . ?
C1_3 B4_3 1.715(5) . ?
C1_3 B2_3 1.725(5) . ?
C1_3 B3_3 1.736(4) . ?
C1_3 H1_3 0.9700 . ?
B2_3 Cl2_3 1.761(3) . ?
B2_3 B11_3 1.783(5) . ?
B2_3 B7_3 1.785(5) . ?
B2_3 B6_3 1.795(5) . ?
B2_3 B3_3 1.800(5) . ?
B3_3 Cl3_3 1.755(4) . ?
B3_3 B8_3 1.770(5) . ?
B3_3 B7_3 1.789(5) . ?
B3_3 B4_3 1.792(5) . ?
B4_3 Cl4_3 1.776(4) . ?
B4_3 B9_3 1.778(5) . ?
B4_3 B8_3 1.781(5) . ?
B4_3 B5_3 1.796(5) . ?
B5_3 Cl5_3 1.773(4) . ?
B5_3 B10_3 1.778(5) . ?
B5_3 B9_3 1.781(5) . ?
B5_3 B6_3 1.788(5) . ?
B6_3 B10_3 1.776(5) . ?
B6_3 Cl6_3 1.778(3) . ?
B6_3 B11_3 1.784(5) . ?
B7_3 Cl7_3 1.778(4) . ?
B7_3 B12_3 1.786(5) . ?
B7_3 B11_3 1.810(5) . ?
B7_3 B8_3 1.815(5) . ?
B8_3 Cl8_3 1.777(4) . ?
B8_3 B12_3 1.795(5) . ?
B8_3 B9_3 1.796(5) . ?
B9_3 Cl9_3 1.776(3) . ?
B9_3 B12_3 1.799(5) . ?
B9_3 B10_3 1.809(5) . ?
B10_3 Cl10_3 1.776(3) . ?
B10_3 B12_3 1.800(5) . ?
B10_3 B11_3 1.807(5) . ?
B11_3 Cl11_3 1.784(4) . ?
B11_3 B12_3 1.804(5) . ?
B12_3 O1_4 1.425(4) . ?
O1_4 S1_4 1.519(3) . ?
O2_4 S1_4 1.409(9) . ?
O3_4 S1_4 1.399(6) . ?
S1_4 C1_4 1.815(6) . ?
C1_4 F2_4 1.291(9) . ?
C1_4 F1_4 1.302(10) . ?
C1_4 F3_4 1.307(8) . ?
O2_5 S1_5 1.395(10) . ?
O3_5 S1_5 1.404(6) . ?
S1_5 C1_5 1.819(9) . ?
C1_5 F2_5 1.305(12) . ?
C1_5 F1_5 1.309(11) . ?
C1_5 F3_5 1.314(12) . ?
Pd1_6 C1_6 1.966(3) . ?
Pd1_6 P2_6 2.305(2) . ?
Pd1_6 P1_6 2.311(2) . ?
Pd1_6 Cl1_8 2.393(2) . ?
P1_6 O1_6 1.643(3) . ?
P1_6 C30_6 1.823(3) . ?
P1_6 C34_6 1.838(3) . ?
P2_6 O2_6 1.648(3) . ?
P2_6 C61_6 1.826(3) . ?
P2_6 C58_6 1.830(3) . ?
O1_6 C2_6 1.386(3) . ?
O2_6 C6_6 1.385(3) . ?
C1_6 C2_6 1.399(4) . ?
C1_6 C6_6 1.406(4) . ?
C2_6 C3_6 1.382(4) . ?
C3_6 C4_6 1.384(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 F1_6 1.348(3) . ?
C4_6 C5_6 1.389(4) . ?
C5_6 C6_6 1.377(4) . ?
C5_6 H5_6 0.9500 . ?
C58_6 C59_6 1.532(5) . ?
C58_6 C60_6 1.539(5) . ?
C58_6 H58_6 1.0000 . ?
C60_6 H60A_6 0.9800 . ?
C60_6 H60B_6 0.9800 . ?
C60_6 H60C_6 0.9800 . ?
C59_6 H59A_6 0.9800 . ?
C59_6 H59B_6 0.9800 . ?
C59_6 H59C_6 0.9800 . ?
C61_6 C62_6 1.519(5) . ?
C61_6 C63_6 1.539(5) . ?
C61_6 H61_6 1.0000 . ?
C62_6 H62A_6 0.9800 . ?
C62_6 H62B_6 0.9800 . ?
C62_6 H62C_6 0.9800 . ?
C63_6 H63A_6 0.9800 . ?
C63_6 H63B_6 0.9800 . ?
C63_6 H63C_6 0.9800 . ?
C34_6 C39_6 1.531(4) . ?
C34_6 C35_6 1.542(4) . ?
C34_6 H34_6 1.0000 . ?
C39_6 H39A_6 0.9800 . ?
C39_6 H39B_6 0.9800 . ?
C39_6 H39C_6 0.9800 . ?
C35_6 H35A_6 0.9800 . ?
C35_6 H35B_6 0.9800 . ?
C35_6 H35C_6 0.9800 . ?
C30_6 C31_6 1.512(5) . ?
C30_6 C32_6 1.535(5) . ?
C30_6 H30_6 1.0000 . ?
C32_6 H32A_6 0.9800 . ?
C32_6 H32B_6 0.9800 . ?
C32_6 H32C_6 0.9800 . ?
C31_6 H31A_6 0.9800 . ?
C31_6 H31B_6 0.9800 . ?
C31_6 H31C_6 0.9800 . ?
Pd1_7 C1_7 1.975(3) . ?
Pd1_7 P2_7 2.300(2) . ?
Pd1_7 P1_7 2.303(2) . ?
Pd1_7 Cl1_8 2.405(2) . ?
P1_7 O1_7 1.647(2) . ?
P1_7 C10_7 1.834(3) . ?
P1_7 C7_7 1.846(3) . ?
P2_7 O2_7 1.638(3) . ?
P2_7 C16_7 1.824(3) . ?
P2_7 C13_7 1.831(3) . ?
O1_7 C2_7 1.390(3) . ?
O2_7 C6_7 1.389(4) . ?
C1_7 C6_7 1.398(4) . ?
C1_7 C2_7 1.400(4) . ?
C2_7 C3_7 1.376(4) . ?
C3_7 C4_7 1.375(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 F1_7 1.345(3) . ?
C4_7 C5_7 1.391(4) . ?
C5_7 C6_7 1.385(4) . ?
C5_7 H5_7 0.9500 . ?
C7_7 C9_7 1.522(4) . ?
C7_7 C8_7 1.532(4) . ?
C7_7 H7_7 1.0000 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 C11_7 1.521(5) . ?
C10_7 C12_7 1.537(5) . ?
C10_7 H10_7 1.0000 . ?
C11_7 H11A_7 0.9800 . ?
C11_7 H11B_7 0.9800 . ?
C11_7 H11C_7 0.9800 . ?
C12_7 H12A_7 0.9800 . ?
C12_7 H12B_7 0.9800 . ?
C12_7 H12C_7 0.9800 . ?
C13_7 C14_7 1.539(4) . ?
C13_7 C15_7 1.544(4) . ?
C13_7 H13_7 1.0000 . ?
C14_7 H14A_7 0.9800 . ?
C14_7 H14B_7 0.9800 . ?
C14_7 H14C_7 0.9800 . ?
C15_7 H15A_7 0.9800 . ?
C15_7 H15B_7 0.9800 . ?
C15_7 H15C_7 0.9800 . ?
C16_7 C18_7 1.523(5) . ?
C16_7 C17_7 1.541(5) . ?
C16_7 H16_7 1.0000 . ?
C17_7 H17A_7 0.9800 . ?
C17_7 H17B_7 0.9800 . ?
C17_7 H17C_7 0.9800 . ?
C18_7 H18A_7 0.9800 . ?
C18_7 H18B_7 0.9800 . ?
C18_7 H18C_7 0.9800 . ?
Pd1_9 C1_9 1.974(3) . ?
Pd1_9 P1_9 2.2978(19) . ?
Pd1_9 P2_9 2.3114(19) . ?
Pd1_9 Cl1_11 2.419(2) . ?
P1_9 O1_9 1.644(3) . ?
P1_9 C7_9 1.822(4) . ?
P1_9 C10_9 1.834(4) . ?
P2_9 O2_9 1.647(3) . ?
P2_9 C16_9 1.827(3) . ?
P2_9 C13_9 1.830(3) . ?
O1_9 C2_9 1.385(4) . ?
O2_9 C6_9 1.385(3) . ?
C1_9 C6_9 1.397(4) . ?
C1_9 C2_9 1.399(4) . ?
C2_9 C3_9 1.383(4) . ?
C3_9 C4_9 1.384(4) . ?
C3_9 H3_9 0.9500 . ?
C4_9 F1_9 1.349(4) . ?
C4_9 C5_9 1.380(4) . ?
C5_9 C6_9 1.386(4) . ?
C5_9 H5_9 0.9500 . ?
C7_9 C8_9 1.531(6) . ?
C7_9 C9_9 1.533(5) . ?
C7_9 H7_9 1.0000 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 C11_9 1.521(6) . ?
C10_9 C12_9 1.535(6) . ?
C10_9 H10_9 1.0000 . ?
C11_9 H11A_9 0.9800 . ?
C11_9 H11B_9 0.9800 . ?
C11_9 H11C_9 0.9800 . ?
C12_9 H12A_9 0.9800 . ?
C12_9 H12B_9 0.9800 . ?
C12_9 H12C_9 0.9800 . ?
C13_9 C14_9 1.527(5) . ?
C13_9 C15_9 1.529(5) . ?
C13_9 H13_9 1.0000 . ?
C14_9 H14A_9 0.9800 . ?
C14_9 H14B_9 0.9800 . ?
C14_9 H14C_9 0.9800 . ?
C15_9 H15A_9 0.9800 . ?
C15_9 H15B_9 0.9800 . ?
C15_9 H15C_9 0.9800 . ?
C16_9 C18_9 1.521(5) . ?
C16_9 C17_9 1.523(6) . ?
C16_9 H16_9 1.0000 . ?
C17_9 H17A_9 0.9800 . ?
C17_9 H17B_9 0.9800 . ?
C17_9 H17C_9 0.9800 . ?
C18_9 H18A_9 0.9800 . ?
C18_9 H18B_9 0.9800 . ?
C18_9 H18C_9 0.9800 . ?
Pd1_10 C1_10 1.975(3) . ?
Pd1_10 P2_10 2.3009(17) . ?
Pd1_10 P1_10 2.3068(17) . ?
Pd1_10 Cl1_11 2.427(2) . ?
P1_10 O1_10 1.643(3) . ?
P1_10 C10_10 1.821(3) . ?
P1_10 C7_10 1.833(4) . ?
P2_10 O2_10 1.638(3) . ?
P2_10 C16_10 1.827(4) . ?
P2_10 C13_10 1.829(4) . ?
O1_10 C2_10 1.396(4) . ?
O2_10 C6_10 1.391(4) . ?
C1_10 C6_10 1.397(4) . ?
C1_10 C2_10 1.398(4) . ?
C2_10 C3_10 1.383(4) . ?
C3_10 C4_10 1.385(5) . ?
C3_10 H3_10 0.9500 . ?
C4_10 F1_10 1.350(4) . ?
C4_10 C5_10 1.387(5) . ?
C5_10 C6_10 1.383(4) . ?
C5_10 H5_10 0.9500 . ?
C7_10 C9_10 1.533(5) . ?
C7_10 C8_10 1.538(5) . ?
C7_10 H7_10 1.0000 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 C12_10 1.526(5) . ?
C10_10 C11_10 1.533(5) . ?
C10_10 H10_10 1.0000 . ?
C11_10 H11A_10 0.9800 . ?
C11_10 H11B_10 0.9800 . ?
C11_10 H11C_10 0.9800 . ?
C12_10 H12A_10 0.9800 . ?
C12_10 H12B_10 0.9800 . ?
C12_10 H12C_10 0.9800 . ?
C13_10 C14_10 1.516(5) . ?
C13_10 C15_10 1.534(5) . ?
C13_10 H13_10 1.0000 . ?
C14_10 H14A_10 0.9800 . ?
C14_10 H14B_10 0.9800 . ?
C14_10 H14C_10 0.9800 . ?
C15_10 H15A_10 0.9800 . ?
C15_10 H15B_10 0.9800 . ?
C15_10 H15C_10 0.9800 . ?
C16_10 C18_10 1.526(6) . ?
C16_10 C17_10 1.546(6) . ?
C16_10 H16_10 1.0000 . ?
C17_10 H17A_10 0.9800 . ?
C17_10 H17B_10 0.9800 . ?
C17_10 H17C_10 0.9800 . ?
C18_10 H18A_10 0.9800 . ?
C18_10 H18B_10 0.9800 . ?
C18_10 H18C_10 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
B5_1 C1_1 B2_1 115.1(2) . . ?
B5_1 C1_1 B6_1 63.03(18) . . ?
B2_1 C1_1 B6_1 62.80(19) . . ?
B5_1 C1_1 B3_1 114.7(2) . . ?
B2_1 C1_1 B3_1 62.77(18) . . ?
B6_1 C1_1 B3_1 114.8(2) . . ?
B5_1 C1_1 B4_1 62.66(18) . . ?
B2_1 C1_1 B4_1 114.9(2) . . ?
B6_1 C1_1 B4_1 115.0(2) . . ?
B3_1 C1_1 B4_1 62.73(18) . . ?
B5_1 C1_1 H1_1 117.5 . . ?
B2_1 C1_1 H1_1 117.5 . . ?
B6_1 C1_1 H1_1 117.5 . . ?
B3_1 C1_1 H1_1 117.7 . . ?
B4_1 C1_1 H1_1 117.6 . . ?
C1_1 B2_1 Cl2_1 121.1(2) . . ?
C1_1 B2_1 B7_1 104.7(2) . . ?
Cl2_1 B2_1 B7_1 125.7(2) . . ?
C1_1 B2_1 B11_1 104.7(2) . . ?
Cl2_1 B2_1 B11_1 124.4(2) . . ?
B7_1 B2_1 B11_1 60.85(18) . . ?
C1_1 B2_1 B6_1 58.65(17) . . ?
Cl2_1 B2_1 B6_1 119.1(2) . . ?
B7_1 B2_1 B6_1 108.5(2) . . ?
B11_1 B2_1 B6_1 59.82(19) . . ?
C1_1 B2_1 B3_1 58.71(17) . . ?
Cl2_1 B2_1 B3_1 121.2(2) . . ?
B7_1 B2_1 B3_1 59.75(18) . . ?
B11_1 B2_1 B3_1 108.4(2) . . ?
B6_1 B2_1 B3_1 108.1(2) . . ?
C1_1 B3_1 Cl3_1 121.8(2) . . ?
C1_1 B3_1 B8_1 104.9(2) . . ?
Cl3_1 B3_1 B8_1 124.3(2) . . ?
C1_1 B3_1 B7_1 104.7(2) . . ?
Cl3_1 B3_1 B7_1 124.5(2) . . ?
B8_1 B3_1 B7_1 60.89(17) . . ?
C1_1 B3_1 B2_1 58.52(18) . . ?
Cl3_1 B3_1 B2_1 120.5(2) . . ?
B8_1 B3_1 B2_1 108.6(2) . . ?
B7_1 B3_1 B2_1 59.93(18) . . ?
C1_1 B3_1 B4_1 58.67(17) . . ?
Cl3_1 B3_1 B4_1 120.2(2) . . ?
B8_1 B3_1 B4_1 60.02(18) . . ?
B7_1 B3_1 B4_1 108.7(2) . . ?
B2_1 B3_1 B4_1 108.1(2) . . ?
C1_1 B4_1 B9_1 104.4(2) . . ?
C1_1 B4_1 Cl4_1 121.3(2) . . ?
B9_1 B4_1 Cl4_1 125.2(2) . . ?
C1_1 B4_1 B8_1 104.3(2) . . ?
B9_1 B4_1 B8_1 60.93(17) . . ?
Cl4_1 B4_1 B8_1 125.3(2) . . ?
C1_1 B4_1 B5_1 58.31(17) . . ?
B9_1 B4_1 B5_1 60.09(17) . . ?
Cl4_1 B4_1 B5_1 120.0(2) . . ?
B8_1 B4_1 B5_1 108.7(2) . . ?
C1_1 B4_1 B3_1 58.60(17) . . ?
B9_1 B4_1 B3_1 108.0(2) . . ?
Cl4_1 B4_1 B3_1 120.5(2) . . ?
B8_1 B4_1 B3_1 59.34(17) . . ?
B5_1 B4_1 B3_1 107.8(2) . . ?
C1_1 B5_1 Cl5_1 121.0(2) . . ?
C1_1 B5_1 B9_1 104.5(2) . . ?
Cl5_1 B5_1 B9_1 125.3(2) . . ?
C1_1 B5_1 B4_1 59.04(16) . . ?
Cl5_1 B5_1 B4_1 119.7(2) . . ?
B9_1 B5_1 B4_1 59.54(18) . . ?
C1_1 B5_1 B10_1 104.7(2) . . ?
Cl5_1 B5_1 B10_1 125.1(2) . . ?
B9_1 B5_1 B10_1 61.09(18) . . ?
B4_1 B5_1 B10_1 108.8(2) . . ?
C1_1 B5_1 B6_1 58.76(17) . . ?
Cl5_1 B5_1 B6_1 120.3(2) . . ?
B9_1 B5_1 B6_1 108.2(2) . . ?
B4_1 B5_1 B6_1 108.5(2) . . ?
B10_1 B5_1 B6_1 59.52(18) . . ?
C1_1 B6_1 B10_1 104.8(2) . . ?
C1_1 B6_1 Cl6_1 121.7(2) . . ?
B10_1 B6_1 Cl6_1 124.6(2) . . ?
C1_1 B6_1 B11_1 104.7(2) . . ?
B10_1 B6_1 B11_1 60.87(18) . . ?
Cl6_1 B6_1 B11_1 124.5(2) . . ?
C1_1 B6_1 B2_1 58.55(18) . . ?
B10_1 B6_1 B2_1 108.6(2) . . ?
Cl6_1 B6_1 B2_1 120.1(2) . . ?
B11_1 B6_1 B2_1 59.94(18) . . ?
C1_1 B6_1 B5_1 58.20(17) . . ?
B10_1 B6_1 B5_1 60.15(18) . . ?
Cl6_1 B6_1 B5_1 120.8(2) . . ?
B11_1 B6_1 B5_1 108.5(2) . . ?
B2_1 B6_1 B5_1 107.6(2) . . ?
Cl7_1 B7_1 B3_1 122.7(2) . . ?
Cl7_1 B7_1 B2_1 123.6(2) . . ?
B3_1 B7_1 B2_1 60.31(18) . . ?
Cl7_1 B7_1 B12_1 121.3(2) . . ?
B3_1 B7_1 B12_1 106.9(2) . . ?
B2_1 B7_1 B12_1 106.8(2) . . ?
Cl7_1 B7_1 B8_1 120.6(2) . . ?
B3_1 B7_1 B8_1 59.22(18) . . ?
B2_1 B7_1 B8_1 107.6(2) . . ?
B12_1 B7_1 B8_1 60.09(17) . . ?
Cl7_1 B7_1 B11_1 122.1(2) . . ?
B3_1 B7_1 B11_1 107.8(2) . . ?
B2_1 B7_1 B11_1 59.60(18) . . ?
B12_1 B7_1 B11_1 59.62(17) . . ?
B8_1 B7_1 B11_1 108.1(2) . . ?
B3_1 B8_1 B4_1 60.64(17) . . ?
B3_1 B8_1 Cl8_1 121.9(2) . . ?
B4_1 B8_1 Cl8_1 122.3(2) . . ?
B3_1 B8_1 B12_1 107.0(2) . . ?
B4_1 B8_1 B12_1 106.9(2) . . ?
Cl8_1 B8_1 B12_1 122.2(2) . . ?
B3_1 B8_1 B7_1 59.89(18) . . ?
B4_1 B8_1 B7_1 108.4(2) . . ?
Cl8_1 B8_1 B7_1 121.2(2) . . ?
B12_1 B8_1 B7_1 59.58(18) . . ?
B3_1 B8_1 B9_1 107.7(2) . . ?
B4_1 B8_1 B9_1 59.21(17) . . ?
Cl8_1 B8_1 B9_1 122.2(2) . . ?
B12_1 B8_1 B9_1 59.76(17) . . ?
B7_1 B8_1 B9_1 107.9(2) . . ?
B4_1 B9_1 Cl9_1 122.1(2) . . ?
B4_1 B9_1 B5_1 60.37(17) . . ?
Cl9_1 B9_1 B5_1 123.2(2) . . ?
B4_1 B9_1 B12_1 107.5(2) . . ?
Cl9_1 B9_1 B12_1 121.1(2) . . ?
B5_1 B9_1 B12_1 107.2(2) . . ?
B4_1 B9_1 B8_1 59.86(18) . . ?
Cl9_1 B9_1 B8_1 120.6(2) . . ?
B5_1 B9_1 B8_1 108.0(2) . . ?
B12_1 B9_1 B8_1 59.96(17) . . ?
B4_1 B9_1 B10_1 108.4(2) . . ?
Cl9_1 B9_1 B10_1 121.7(2) . . ?
B5_1 B9_1 B10_1 59.72(18) . . ?
B12_1 B9_1 B10_1 59.91(17) . . ?
B8_1 B9_1 B10_1 108.4(2) . . ?
Cl10_1 B10_1 B6_1 120.6(2) . . ?
Cl10_1 B10_1 B5_1 120.2(2) . . ?
B6_1 B10_1 B5_1 60.33(18) . . ?
Cl10_1 B10_1 B12_1 125.0(2) . . ?
B6_1 B10_1 B12_1 106.6(2) . . ?
B5_1 B10_1 B12_1 106.4(2) . . ?
Cl10_1 B10_1 B11_1 123.0(2) . . ?
B6_1 B10_1 B11_1 59.71(18) . . ?
B5_1 B10_1 B11_1 107.7(2) . . ?
B12_1 B10_1 B11_1 59.43(17) . . ?
Cl10_1 B10_1 B9_1 122.4(2) . . ?
B6_1 B10_1 B9_1 107.4(2) . . ?
B5_1 B10_1 B9_1 59.18(17) . . ?
B12_1 B10_1 B9_1 59.42(18) . . ?
B11_1 B10_1 B9_1 107.3(2) . . ?
Cl11_1 B11_1 B6_1 121.0(2) . . ?
Cl11_1 B11_1 B2_1 120.2(2) . . ?
B6_1 B11_1 B2_1 60.25(18) . . ?
Cl11_1 B11_1 B12_1 124.4(2) . . ?
B6_1 B11_1 B12_1 107.0(2) . . ?
B2_1 B11_1 B12_1 106.7(2) . . ?
Cl11_1 B11_1 B10_1 122.8(2) . . ?
B6_1 B11_1 B10_1 59.42(18) . . ?
B2_1 B11_1 B10_1 107.7(2) . . ?
B12_1 B11_1 B10_1 60.18(17) . . ?
Cl11_1 B11_1 B7_1 121.6(2) . . ?
B6_1 B11_1 B7_1 107.8(2) . . ?
B2_1 B11_1 B7_1 59.55(17) . . ?
B12_1 B11_1 B7_1 59.57(18) . . ?
B10_1 B11_1 B7_1 108.2(2) . . ?
O1_2 B12_1 B7_1 119.9(2) . . ?
O1_2 B12_1 B11_1 127.7(2) . . ?
B7_1 B12_1 B11_1 60.81(18) . . ?
O1_2 B12_1 B9_1 117.2(2) . . ?
B7_1 B12_1 B9_1 108.9(2) . . ?
B11_1 B12_1 B9_1 109.1(2) . . ?
O1_2 B12_1 B8_1 113.8(2) . . ?
B7_1 B12_1 B8_1 60.34(17) . . ?
B11_1 B12_1 B8_1 109.3(2) . . ?
B9_1 B12_1 B8_1 60.28(17) . . ?
O1_2 B12_1 B10_1 125.6(2) . . ?
B7_1 B12_1 B10_1 109.4(2) . . ?
B11_1 B12_1 B10_1 60.39(18) . . ?
B9_1 B12_1 B10_1 60.67(18) . . ?
B8_1 B12_1 B10_1 109.3(2) . . ?
B12_1 O1_2 S1_2 136.48(19) . . ?
O2_2 S1_2 O3_2 120.63(16) . . ?
O2_2 S1_2 O1_2 112.40(14) . . ?
O3_2 S1_2 O1_2 110.92(16) . . ?
O2_2 S1_2 C1_2 108.27(17) . . ?
O3_2 S1_2 C1_2 106.58(16) . . ?
O1_2 S1_2 C1_2 94.61(14) . . ?
F2_2 C1_2 F1_2 108.7(3) . . ?
F2_2 C1_2 F3_2 108.7(3) . . ?
F1_2 C1_2 F3_2 109.3(3) . . ?
F2_2 C1_2 S1_2 110.4(2) . . ?
F1_2 C1_2 S1_2 108.1(2) . . ?
F3_2 C1_2 S1_2 111.6(2) . . ?
B6_3 C1_3 B5_3 62.99(19) . . ?
B6_3 C1_3 B4_3 115.5(2) . . ?
B5_3 C1_3 B4_3 63.19(19) . . ?
B6_3 C1_3 B2_3 63.04(19) . . ?
B5_3 C1_3 B2_3 115.3(2) . . ?
B4_3 C1_3 B2_3 115.0(2) . . ?
B6_3 C1_3 B3_3 115.0(2) . . ?
B5_3 C1_3 B3_3 115.0(2) . . ?
B4_3 C1_3 B3_3 62.6(2) . . ?
B2_3 C1_3 B3_3 62.7(2) . . ?
B6_3 C1_3 H1_3 117.2 . . ?
B5_3 C1_3 H1_3 117.3 . . ?
B4_3 C1_3 H1_3 117.4 . . ?
B2_3 C1_3 H1_3 117.5 . . ?
B3_3 C1_3 H1_3 117.8 . . ?
C1_3 B2_3 Cl2_3 120.8(2) . . ?
C1_3 B2_3 B11_3 104.4(2) . . ?
Cl2_3 B2_3 B11_3 124.4(2) . . ?
C1_3 B2_3 B7_3 104.8(2) . . ?
Cl2_3 B2_3 B7_3 126.3(2) . . ?
B11_3 B2_3 B7_3 60.97(19) . . ?
C1_3 B2_3 B6_3 58.07(18) . . ?
Cl2_3 B2_3 B6_3 118.9(2) . . ?
B11_3 B2_3 B6_3 59.80(19) . . ?
B7_3 B2_3 B6_3 108.4(2) . . ?
C1_3 B2_3 B3_3 58.96(18) . . ?
Cl2_3 B2_3 B3_3 121.3(2) . . ?
B11_3 B2_3 B3_3 108.6(2) . . ?
B7_3 B2_3 B3_3 59.9(2) . . ?
B6_3 B2_3 B3_3 107.9(2) . . ?
C1_3 B3_3 Cl3_3 123.6(2) . . ?
C1_3 B3_3 B8_3 104.2(2) . . ?
Cl3_3 B3_3 B8_3 122.9(2) . . ?
C1_3 B3_3 B7_3 104.1(2) . . ?
Cl3_3 B3_3 B7_3 124.0(2) . . ?
B8_3 B3_3 B7_3 61.33(19) . . ?
C1_3 B3_3 B4_3 58.14(19) . . ?
Cl3_3 B3_3 B4_3 120.0(2) . . ?
B8_3 B3_3 B4_3 60.0(2) . . ?
B7_3 B3_3 B4_3 108.8(2) . . ?
C1_3 B3_3 B2_3 58.34(18) . . ?
Cl3_3 B3_3 B2_3 121.8(2) . . ?
B8_3 B3_3 B2_3 108.6(2) . . ?
B7_3 B3_3 B2_3 59.64(19) . . ?
B4_3 B3_3 B2_3 107.7(2) . . ?
C1_3 B4_3 Cl4_3 120.5(2) . . ?
C1_3 B4_3 B9_3 104.2(2) . . ?
Cl4_3 B4_3 B9_3 125.8(2) . . ?
C1_3 B4_3 B8_3 104.6(2) . . ?
Cl4_3 B4_3 B8_3 125.9(2) . . ?
B9_3 B4_3 B8_3 60.62(18) . . ?
C1_3 B4_3 B3_3 59.30(18) . . ?
Cl4_3 B4_3 B3_3 120.0(2) . . ?
B9_3 B4_3 B3_3 108.0(2) . . ?
B8_3 B4_3 B3_3 59.4(2) . . ?
C1_3 B4_3 B5_3 58.38(19) . . ?
Cl4_3 B4_3 B5_3 119.8(2) . . ?
B9_3 B4_3 B5_3 59.77(18) . . ?
B8_3 B4_3 B5_3 108.3(2) . . ?
B3_3 B4_3 B5_3 108.4(2) . . ?
C1_3 B5_3 Cl5_3 121.0(2) . . ?
C1_3 B5_3 B10_3 104.3(2) . . ?
Cl5_3 B5_3 B10_3 125.5(2) . . ?
C1_3 B5_3 B9_3 104.2(2) . . ?
Cl5_3 B5_3 B9_3 125.5(2) . . ?
B10_3 B5_3 B9_3 61.10(19) . . ?
C1_3 B5_3 B6_3 58.38(18) . . ?
Cl5_3 B5_3 B6_3 120.2(2) . . ?
B10_3 B5_3 B6_3 59.74(18) . . ?
B9_3 B5_3 B6_3 108.4(2) . . ?
C1_3 B5_3 B4_3 58.44(18) . . ?
Cl5_3 B5_3 B4_3 120.0(2) . . ?
B10_3 B5_3 B4_3 108.5(2) . . ?
B9_3 B5_3 B4_3 59.62(19) . . ?
B6_3 B5_3 B4_3 107.8(2) . . ?
C1_3 B6_3 B10_3 104.6(2) . . ?
C1_3 B6_3 Cl6_3 121.6(2) . . ?
B10_3 B6_3 Cl6_3 125.2(2) . . ?
C1_3 B6_3 B11_3 105.0(2) . . ?
B10_3 B6_3 B11_3 60.99(18) . . ?
Cl6_3 B6_3 B11_3 123.9(2) . . ?
C1_3 B6_3 B5_3 58.63(18) . . ?
B10_3 B6_3 B5_3 59.84(18) . . ?
Cl6_3 B6_3 B5_3 120.8(2) . . ?
B11_3 B6_3 B5_3 108.9(2) . . ?
C1_3 B6_3 B2_3 58.90(18) . . ?
B10_3 B6_3 B2_3 108.4(2) . . ?
Cl6_3 B6_3 B2_3 119.6(2) . . ?
B11_3 B6_3 B2_3 59.77(19) . . ?
B5_3 B6_3 B2_3 108.3(2) . . ?
Cl7_3 B7_3 B2_3 121.0(2) . . ?
Cl7_3 B7_3 B12_3 123.4(2) . . ?
B2_3 B7_3 B12_3 107.1(2) . . ?
Cl7_3 B7_3 B3_3 121.5(2) . . ?
B2_3 B7_3 B3_3 60.5(2) . . ?
B12_3 B7_3 B3_3 106.7(2) . . ?
Cl7_3 B7_3 B11_3 121.5(2) . . ?
B2_3 B7_3 B11_3 59.48(19) . . ?
B12_3 B7_3 B11_3 60.21(18) . . ?
B3_3 B7_3 B11_3 108.0(2) . . ?
Cl7_3 B7_3 B8_3 122.8(2) . . ?
B2_3 B7_3 B8_3 107.3(2) . . ?
B12_3 B7_3 B8_3 59.81(18) . . ?
B3_3 B7_3 B8_3 58.82(19) . . ?
B11_3 B7_3 B8_3 108.1(2) . . ?
B3_3 B8_3 Cl8_3 121.8(2) . . ?
B3_3 B8_3 B4_3 60.62(19) . . ?
Cl8_3 B8_3 B4_3 121.0(2) . . ?
B3_3 B8_3 B12_3 107.1(2) . . ?
Cl8_3 B8_3 B12_3 122.8(2) . . ?
B4_3 B8_3 B12_3 107.4(2) . . ?
B3_3 B8_3 B9_3 108.2(2) . . ?
Cl8_3 B8_3 B9_3 121.1(2) . . ?
B4_3 B8_3 B9_3 59.62(19) . . ?
B12_3 B8_3 B9_3 60.11(18) . . ?
B3_3 B8_3 B7_3 59.85(19) . . ?
Cl8_3 B8_3 B7_3 122.6(2) . . ?
B4_3 B8_3 B7_3 108.2(2) . . ?
B12_3 B8_3 B7_3 59.29(19) . . ?
B9_3 B8_3 B7_3 107.9(2) . . ?
Cl9_3 B9_3 B4_3 122.2(2) . . ?
Cl9_3 B9_3 B5_3 122.8(2) . . ?
B4_3 B9_3 B5_3 60.61(19) . . ?
Cl9_3 B9_3 B8_3 120.8(2) . . ?
B4_3 B9_3 B8_3 59.8(2) . . ?
B5_3 B9_3 B8_3 108.3(2) . . ?
Cl9_3 B9_3 B12_3 121.4(2) . . ?
B4_3 B9_3 B12_3 107.3(2) . . ?
B5_3 B9_3 B12_3 107.2(2) . . ?
B8_3 B9_3 B12_3 59.92(19) . . ?
Cl9_3 B9_3 B10_3 122.0(2) . . ?
B4_3 B9_3 B10_3 107.9(2) . . ?
B5_3 B9_3 B10_3 59.36(18) . . ?
B8_3 B9_3 B10_3 108.2(2) . . ?
B12_3 B9_3 B10_3 59.87(18) . . ?
Cl10_3 B10_3 B6_3 121.1(2) . . ?
Cl10_3 B10_3 B5_3 120.7(2) . . ?
B6_3 B10_3 B5_3 60.42(18) . . ?
Cl10_3 B10_3 B12_3 123.6(2) . . ?
B6_3 B10_3 B12_3 107.1(2) . . ?
B5_3 B10_3 B12_3 107.3(2) . . ?
Cl10_3 B10_3 B11_3 121.9(2) . . ?
B6_3 B10_3 B11_3 59.72(18) . . ?
B5_3 B10_3 B11_3 108.4(2) . . ?
B12_3 B10_3 B11_3 60.01(18) . . ?
Cl10_3 B10_3 B9_3 122.1(2) . . ?
B6_3 B10_3 B9_3 107.7(2) . . ?
B5_3 B10_3 B9_3 59.54(18) . . ?
B12_3 B10_3 B9_3 59.79(18) . . ?
B11_3 B10_3 B9_3 108.2(2) . . ?
B2_3 B11_3 Cl11_3 120.8(2) . . ?
B2_3 B11_3 B6_3 60.42(18) . . ?
Cl11_3 B11_3 B6_3 119.9(2) . . ?
B2_3 B11_3 B12_3 106.4(2) . . ?
Cl11_3 B11_3 B12_3 125.0(2) . . ?
B6_3 B11_3 B12_3 106.6(2) . . ?
B2_3 B11_3 B10_3 107.5(2) . . ?
Cl11_3 B11_3 B10_3 121.9(2) . . ?
B6_3 B11_3 B10_3 59.29(19) . . ?
B12_3 B11_3 B10_3 59.81(18) . . ?
B2_3 B11_3 B7_3 59.55(19) . . ?
Cl11_3 B11_3 B7_3 123.3(2) . . ?
B6_3 B11_3 B7_3 107.8(2) . . ?
B12_3 B11_3 B7_3 59.23(19) . . ?
B10_3 B11_3 B7_3 107.6(2) . . ?
O1_4 B12_3 B7_3 120.5(3) . . ?
O1_4 B12_3 B8_3 114.6(2) . . ?
B7_3 B12_3 B8_3 60.90(19) . . ?
O1_4 B12_3 B9_3 117.3(2) . . ?
B7_3 B12_3 B9_3 109.1(2) . . ?
B8_3 B12_3 B9_3 59.97(18) . . ?
O1_4 B12_3 B10_3 125.3(3) . . ?
B7_3 B12_3 B10_3 108.9(2) . . ?
B8_3 B12_3 B10_3 108.6(2) . . ?
B9_3 B12_3 B10_3 60.35(19) . . ?
O1_4 B12_3 B11_3 127.5(3) . . ?
B7_3 B12_3 B11_3 60.56(19) . . ?
B8_3 B12_3 B11_3 109.2(2) . . ?
B9_3 B12_3 B11_3 108.8(2) . . ?
B10_3 B12_3 B11_3 60.17(18) . . ?
B12_3 O1_4 S1_4 139.2(2) . . ?
O3_4 S1_4 O2_4 119.7(7) . . ?
O3_4 S1_4 O1_4 111.6(3) . . ?
O2_4 S1_4 O1_4 111.8(6) . . ?
O3_4 S1_4 C1_4 108.0(4) . . ?
O2_4 S1_4 C1_4 107.5(6) . . ?
O1_4 S1_4 C1_4 95.3(3) . . ?
F2_4 C1_4 F1_4 111.7(10) . . ?
F2_4 C1_4 F3_4 106.0(9) . . ?
F1_4 C1_4 F3_4 106.8(8) . . ?
F2_4 C1_4 S1_4 112.6(7) . . ?
F1_4 C1_4 S1_4 108.6(7) . . ?
F3_4 C1_4 S1_4 110.9(5) . . ?
O2_5 S1_5 O3_5 122.1(8) . . ?
O2_5 S1_5 C1_5 106.7(6) . . ?
O3_5 S1_5 C1_5 106.5(5) . . ?
F2_5 C1_5 F1_5 110.4(13) . . ?
F2_5 C1_5 F3_5 105.0(12) . . ?
F1_5 C1_5 F3_5 107.0(13) . . ?
F2_5 C1_5 S1_5 113.8(9) . . ?
F1_5 C1_5 S1_5 110.3(10) . . ?
F3_5 C1_5 S1_5 110.0(8) . . ?
C1_6 Pd1_6 P2_6 80.52(8) . . ?
C1_6 Pd1_6 P1_6 80.20(8) . . ?
P2_6 Pd1_6 P1_6 160.71(4) . . ?
C1_6 Pd1_6 Cl1_8 174.57(8) . . ?
P2_6 Pd1_6 Cl1_8 98.37(4) . . ?
P1_6 Pd1_6 Cl1_8 100.88(3) . . ?
O1_6 P1_6 C30_6 103.05(14) . . ?
O1_6 P1_6 C34_6 101.22(12) . . ?
C30_6 P1_6 C34_6 107.81(16) . . ?
O1_6 P1_6 Pd1_6 104.17(7) . . ?
C30_6 P1_6 Pd1_6 118.65(12) . . ?
C34_6 P1_6 Pd1_6 119.00(10) . . ?
O2_6 P2_6 C61_6 102.73(13) . . ?
O2_6 P2_6 C58_6 102.39(12) . . ?
C61_6 P2_6 C58_6 107.45(16) . . ?
O2_6 P2_6 Pd1_6 104.15(7) . . ?
C61_6 P2_6 Pd1_6 117.81(11) . . ?
C58_6 P2_6 Pd1_6 119.62(11) . . ?
C2_6 O1_6 P1_6 114.38(17) . . ?
C6_6 O2_6 P2_6 114.56(17) . . ?
C2_6 C1_6 C6_6 116.9(2) . . ?
C2_6 C1_6 Pd1_6 121.64(19) . . ?
C6_6 C1_6 Pd1_6 121.41(19) . . ?
C3_6 C2_6 O1_6 117.7(2) . . ?
C3_6 C2_6 C1_6 122.8(2) . . ?
O1_6 C2_6 C1_6 119.5(2) . . ?
C2_6 C3_6 C4_6 116.4(2) . . ?
C2_6 C3_6 H3_6 121.8 . . ?
C4_6 C3_6 H3_6 121.8 . . ?
F1_6 C4_6 C3_6 117.7(2) . . ?
F1_6 C4_6 C5_6 117.7(2) . . ?
C3_6 C4_6 C5_6 124.6(3) . . ?
C6_6 C5_6 C4_6 116.3(3) . . ?
C6_6 C5_6 H5_6 121.9 . . ?
C4_6 C5_6 H5_6 121.9 . . ?
C5_6 C6_6 O2_6 117.7(2) . . ?
C5_6 C6_6 C1_6 122.9(2) . . ?
O2_6 C6_6 C1_6 119.4(2) . . ?
C59_6 C58_6 C60_6 112.6(3) . . ?
C59_6 C58_6 P2_6 109.8(2) . . ?
C60_6 C58_6 P2_6 112.5(2) . . ?
C59_6 C58_6 H58_6 107.2 . . ?
C60_6 C58_6 H58_6 107.2 . . ?
P2_6 C58_6 H58_6 107.2 . . ?
C58_6 C60_6 H60A_6 109.5 . . ?
C58_6 C60_6 H60B_6 109.5 . . ?
H60A_6 C60_6 H60B_6 109.5 . . ?
C58_6 C60_6 H60C_6 109.5 . . ?
H60A_6 C60_6 H60C_6 109.5 . . ?
H60B_6 C60_6 H60C_6 109.5 . . ?
C58_6 C59_6 H59A_6 109.5 . . ?
C58_6 C59_6 H59B_6 109.5 . . ?
H59A_6 C59_6 H59B_6 109.5 . . ?
C58_6 C59_6 H59C_6 109.5 . . ?
H59A_6 C59_6 H59C_6 109.5 . . ?
H59B_6 C59_6 H59C_6 109.5 . . ?
C62_6 C61_6 C63_6 112.5(3) . . ?
C62_6 C61_6 P2_6 110.2(2) . . ?
C63_6 C61_6 P2_6 109.4(2) . . ?
C62_6 C61_6 H61_6 108.2 . . ?
C63_6 C61_6 H61_6 108.2 . . ?
P2_6 C61_6 H61_6 108.2 . . ?
C61_6 C62_6 H62A_6 109.5 . . ?
C61_6 C62_6 H62B_6 109.5 . . ?
H62A_6 C62_6 H62B_6 109.5 . . ?
C61_6 C62_6 H62C_6 109.5 . . ?
H62A_6 C62_6 H62C_6 109.5 . . ?
H62B_6 C62_6 H62C_6 109.5 . . ?
C61_6 C63_6 H63A_6 109.5 . . ?
C61_6 C63_6 H63B_6 109.5 . . ?
H63A_6 C63_6 H63B_6 109.5 . . ?
C61_6 C63_6 H63C_6 109.5 . . ?
H63A_6 C63_6 H63C_6 109.5 . . ?
H63B_6 C63_6 H63C_6 109.5 . . ?
C39_6 C34_6 C35_6 111.5(3) . . ?
C39_6 C34_6 P1_6 108.0(2) . . ?
C35_6 C34_6 P1_6 112.8(2) . . ?
C39_6 C34_6 H34_6 108.1 . . ?
C35_6 C34_6 H34_6 108.1 . . ?
P1_6 C34_6 H34_6 108.1 . . ?
C34_6 C39_6 H39A_6 109.5 . . ?
C34_6 C39_6 H39B_6 109.5 . . ?
H39A_6 C39_6 H39B_6 109.5 . . ?
C34_6 C39_6 H39C_6 109.5 . . ?
H39A_6 C39_6 H39C_6 109.5 . . ?
H39B_6 C39_6 H39C_6 109.5 . . ?
C34_6 C35_6 H35A_6 109.5 . . ?
C34_6 C35_6 H35B_6 109.5 . . ?
H35A_6 C35_6 H35B_6 109.5 . . ?
C34_6 C35_6 H35C_6 109.5 . . ?
H35A_6 C35_6 H35C_6 109.5 . . ?
H35B_6 C35_6 H35C_6 109.5 . . ?
C31_6 C30_6 C32_6 112.1(3) . . ?
C31_6 C30_6 P1_6 108.9(3) . . ?
C32_6 C30_6 P1_6 110.4(2) . . ?
C31_6 C30_6 H30_6 108.5 . . ?
C32_6 C30_6 H30_6 108.5 . . ?
P1_6 C30_6 H30_6 108.5 . . ?
C30_6 C32_6 H32A_6 109.5 . . ?
C30_6 C32_6 H32B_6 109.5 . . ?
H32A_6 C32_6 H32B_6 109.5 . . ?
C30_6 C32_6 H32C_6 109.5 . . ?
H32A_6 C32_6 H32C_6 109.5 . . ?
H32B_6 C32_6 H32C_6 109.5 . . ?
C30_6 C31_6 H31A_6 109.5 . . ?
C30_6 C31_6 H31B_6 109.5 . . ?
H31A_6 C31_6 H31B_6 109.5 . . ?
C30_6 C31_6 H31C_6 109.5 . . ?
H31A_6 C31_6 H31C_6 109.5 . . ?
H31B_6 C31_6 H31C_6 109.5 . . ?
C1_7 Pd1_7 P2_7 80.23(8) . . ?
C1_7 Pd1_7 P1_7 80.18(9) . . ?
P2_7 Pd1_7 P1_7 159.43(4) . . ?
C1_7 Pd1_7 Cl1_8 174.99(8) . . ?
P2_7 Pd1_7 Cl1_8 102.70(3) . . ?
P1_7 Pd1_7 Cl1_8 97.30(4) . . ?
O1_7 P1_7 C10_7 99.21(12) . . ?
O1_7 P1_7 C7_7 103.87(12) . . ?
C10_7 P1_7 C7_7 108.05(15) . . ?
O1_7 P1_7 Pd1_7 104.31(8) . . ?
C10_7 P1_7 Pd1_7 125.69(12) . . ?
C7_7 P1_7 Pd1_7 112.52(10) . . ?
O2_7 P2_7 C16_7 102.30(14) . . ?
O2_7 P2_7 C13_7 102.35(13) . . ?
C16_7 P2_7 C13_7 107.58(15) . . ?
O2_7 P2_7 Pd1_7 104.38(8) . . ?
C16_7 P2_7 Pd1_7 118.43(11) . . ?
C13_7 P2_7 Pd1_7 119.01(11) . . ?
C2_7 O1_7 P1_7 114.18(17) . . ?
C6_7 O2_7 P2_7 114.37(18) . . ?
C6_7 C1_7 C2_7 117.2(3) . . ?
C6_7 C1_7 Pd1_7 121.2(2) . . ?
C2_7 C1_7 Pd1_7 121.5(2) . . ?
C3_7 C2_7 O1_7 118.5(2) . . ?
C3_7 C2_7 C1_7 122.3(3) . . ?
O1_7 C2_7 C1_7 119.1(2) . . ?
C4_7 C3_7 C2_7 117.2(3) . . ?
C4_7 C3_7 H3_7 121.4 . . ?
C2_7 C3_7 H3_7 121.4 . . ?
F1_7 C4_7 C3_7 117.6(3) . . ?
F1_7 C4_7 C5_7 118.1(3) . . ?
C3_7 C4_7 C5_7 124.4(3) . . ?
C6_7 C5_7 C4_7 116.0(3) . . ?
C6_7 C5_7 H5_7 122.0 . . ?
C4_7 C5_7 H5_7 122.0 . . ?
C5_7 C6_7 O2_7 117.9(3) . . ?
C5_7 C6_7 C1_7 122.8(3) . . ?
O2_7 C6_7 C1_7 119.3(3) . . ?
C9_7 C7_7 C8_7 110.1(3) . . ?
C9_7 C7_7 P1_7 111.0(2) . . ?
C8_7 C7_7 P1_7 109.7(2) . . ?
C9_7 C7_7 H7_7 108.6 . . ?
C8_7 C7_7 H7_7 108.6 . . ?
P1_7 C7_7 H7_7 108.6 . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C7_7 C9_7 H9A_7 109.5 . . ?
C7_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C7_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C11_7 C10_7 C12_7 111.8(3) . . ?
C11_7 C10_7 P1_7 112.5(2) . . ?
C12_7 C10_7 P1_7 109.4(2) . . ?
C11_7 C10_7 H10_7 107.6 . . ?
C12_7 C10_7 H10_7 107.6 . . ?
P1_7 C10_7 H10_7 107.6 . . ?
C10_7 C11_7 H11A_7 109.5 . . ?
C10_7 C11_7 H11B_7 109.5 . . ?
H11A_7 C11_7 H11B_7 109.5 . . ?
C10_7 C11_7 H11C_7 109.5 . . ?
H11A_7 C11_7 H11C_7 109.5 . . ?
H11B_7 C11_7 H11C_7 109.5 . . ?
C10_7 C12_7 H12A_7 109.5 . . ?
C10_7 C12_7 H12B_7 109.5 . . ?
H12A_7 C12_7 H12B_7 109.5 . . ?
C10_7 C12_7 H12C_7 109.5 . . ?
H12A_7 C12_7 H12C_7 109.5 . . ?
H12B_7 C12_7 H12C_7 109.5 . . ?
C14_7 C13_7 C15_7 111.7(3) . . ?
C14_7 C13_7 P2_7 109.3(2) . . ?
C15_7 C13_7 P2_7 112.2(2) . . ?
C14_7 C13_7 H13_7 107.8 . . ?
C15_7 C13_7 H13_7 107.8 . . ?
P2_7 C13_7 H13_7 107.8 . . ?
C13_7 C14_7 H14A_7 109.5 . . ?
C13_7 C14_7 H14B_7 109.5 . . ?
H14A_7 C14_7 H14B_7 109.5 . . ?
C13_7 C14_7 H14C_7 109.5 . . ?
H14A_7 C14_7 H14C_7 109.5 . . ?
H14B_7 C14_7 H14C_7 109.5 . . ?
C13_7 C15_7 H15A_7 109.5 . . ?
C13_7 C15_7 H15B_7 109.5 . . ?
H15A_7 C15_7 H15B_7 109.5 . . ?
C13_7 C15_7 H15C_7 109.5 . . ?
H15A_7 C15_7 H15C_7 109.5 . . ?
H15B_7 C15_7 H15C_7 109.5 . . ?
C18_7 C16_7 C17_7 111.2(3) . . ?
C18_7 C16_7 P2_7 109.6(2) . . ?
C17_7 C16_7 P2_7 109.6(2) . . ?
C18_7 C16_7 H16_7 108.8 . . ?
C17_7 C16_7 H16_7 108.8 . . ?
P2_7 C16_7 H16_7 108.8 . . ?
C16_7 C17_7 H17A_7 109.5 . . ?
C16_7 C17_7 H17B_7 109.5 . . ?
H17A_7 C17_7 H17B_7 109.5 . . ?
C16_7 C17_7 H17C_7 109.5 . . ?
H17A_7 C17_7 H17C_7 109.5 . . ?
H17B_7 C17_7 H17C_7 109.5 . . ?
C16_7 C18_7 H18A_7 109.5 . . ?
C16_7 C18_7 H18B_7 109.5 . . ?
H18A_7 C18_7 H18B_7 109.5 . . ?
C16_7 C18_7 H18C_7 109.5 . . ?
H18A_7 C18_7 H18C_7 109.5 . . ?
H18B_7 C18_7 H18C_7 109.5 . . ?
Pd1_6 Cl1_8 Pd1_7 164.73(5) . . ?
C1_9 Pd1_9 P1_9 79.92(9) . . ?
C1_9 Pd1_9 P2_9 80.20(8) . . ?
P1_9 Pd1_9 P2_9 160.07(4) . . ?
C1_9 Pd1_9 Cl1_11 175.41(8) . . ?
P1_9 Pd1_9 Cl1_11 100.60(3) . . ?
P2_9 Pd1_9 Cl1_11 99.11(3) . . ?
O1_9 P1_9 C7_9 102.12(15) . . ?
O1_9 P1_9 C10_9 102.79(14) . . ?
C7_9 P1_9 C10_9 108.5(2) . . ?
O1_9 P1_9 Pd1_9 104.44(8) . . ?
C7_9 P1_9 Pd1_9 119.41(15) . . ?
C10_9 P1_9 Pd1_9 116.91(15) . . ?
O2_9 P2_9 C16_9 102.15(14) . . ?
O2_9 P2_9 C13_9 101.62(13) . . ?
C16_9 P2_9 C13_9 108.03(16) . . ?
O2_9 P2_9 Pd1_9 103.73(8) . . ?
C16_9 P2_9 Pd1_9 119.13(11) . . ?
C13_9 P2_9 Pd1_9 118.99(12) . . ?
C2_9 O1_9 P1_9 113.97(18) . . ?
C6_9 O2_9 P2_9 114.46(18) . . ?
C6_9 C1_9 C2_9 117.2(3) . . ?
C6_9 C1_9 Pd1_9 121.3(2) . . ?
C2_9 C1_9 Pd1_9 121.5(2) . . ?
C3_9 C2_9 O1_9 118.2(3) . . ?
C3_9 C2_9 C1_9 122.7(3) . . ?
O1_9 C2_9 C1_9 119.1(3) . . ?
C2_9 C3_9 C4_9 116.5(3) . . ?
C2_9 C3_9 H3_9 121.7 . . ?
C4_9 C3_9 H3_9 121.7 . . ?
F1_9 C4_9 C5_9 117.8(3) . . ?
F1_9 C4_9 C3_9 117.8(3) . . ?
C5_9 C4_9 C3_9 124.5(3) . . ?
C4_9 C5_9 C6_9 116.6(3) . . ?
C4_9 C5_9 H5_9 121.7 . . ?
C6_9 C5_9 H5_9 121.7 . . ?
O2_9 C6_9 C5_9 118.0(3) . . ?
O2_9 C6_9 C1_9 119.4(3) . . ?
C5_9 C6_9 C1_9 122.6(3) . . ?
C8_9 C7_9 C9_9 112.0(4) . . ?
C8_9 C7_9 P1_9 109.6(3) . . ?
C9_9 C7_9 P1_9 108.9(3) . . ?
C8_9 C7_9 H7_9 108.7 . . ?
C9_9 C7_9 H7_9 108.7 . . ?
P1_9 C7_9 H7_9 108.7 . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C7_9 C9_9 H9A_9 109.5 . . ?
C7_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
C7_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C11_9 C10_9 C12_9 111.9(3) . . ?
C11_9 C10_9 P1_9 109.4(3) . . ?
C12_9 C10_9 P1_9 112.7(3) . . ?
C11_9 C10_9 H10_9 107.6 . . ?
C12_9 C10_9 H10_9 107.6 . . ?
P1_9 C10_9 H10_9 107.6 . . ?
C10_9 C11_9 H11A_9 109.5 . . ?
C10_9 C11_9 H11B_9 109.5 . . ?
H11A_9 C11_9 H11B_9 109.5 . . ?
C10_9 C11_9 H11C_9 109.5 . . ?
H11A_9 C11_9 H11C_9 109.5 . . ?
H11B_9 C11_9 H11C_9 109.5 . . ?
C10_9 C12_9 H12A_9 109.5 . . ?
C10_9 C12_9 H12B_9 109.5 . . ?
H12A_9 C12_9 H12B_9 109.5 . . ?
C10_9 C12_9 H12C_9 109.5 . . ?
H12A_9 C12_9 H12C_9 109.5 . . ?
H12B_9 C12_9 H12C_9 109.5 . . ?
C14_9 C13_9 C15_9 111.0(3) . . ?
C14_9 C13_9 P2_9 108.9(2) . . ?
C15_9 C13_9 P2_9 112.9(2) . . ?
C14_9 C13_9 H13_9 108.0 . . ?
C15_9 C13_9 H13_9 108.0 . . ?
P2_9 C13_9 H13_9 108.0 . . ?
C13_9 C14_9 H14A_9 109.5 . . ?
C13_9 C14_9 H14B_9 109.5 . . ?
H14A_9 C14_9 H14B_9 109.5 . . ?
C13_9 C14_9 H14C_9 109.5 . . ?
H14A_9 C14_9 H14C_9 109.5 . . ?
H14B_9 C14_9 H14C_9 109.5 . . ?
C13_9 C15_9 H15A_9 109.5 . . ?
C13_9 C15_9 H15B_9 109.5 . . ?
H15A_9 C15_9 H15B_9 109.5 . . ?
C13_9 C15_9 H15C_9 109.5 . . ?
H15A_9 C15_9 H15C_9 109.5 . . ?
H15B_9 C15_9 H15C_9 109.5 . . ?
C18_9 C16_9 C17_9 111.6(4) . . ?
C18_9 C16_9 P2_9 110.0(2) . . ?
C17_9 C16_9 P2_9 109.5(3) . . ?
C18_9 C16_9 H16_9 108.5 . . ?
C17_9 C16_9 H16_9 108.5 . . ?
P2_9 C16_9 H16_9 108.5 . . ?
C16_9 C17_9 H17A_9 109.5 . . ?
C16_9 C17_9 H17B_9 109.5 . . ?
H17A_9 C17_9 H17B_9 109.5 . . ?
C16_9 C17_9 H17C_9 109.5 . . ?
H17A_9 C17_9 H17C_9 109.5 . . ?
H17B_9 C17_9 H17C_9 109.5 . . ?
C16_9 C18_9 H18A_9 109.5 . . ?
C16_9 C18_9 H18B_9 109.5 . . ?
H18A_9 C18_9 H18B_9 109.5 . . ?
C16_9 C18_9 H18C_9 109.5 . . ?
H18A_9 C18_9 H18C_9 109.5 . . ?
H18B_9 C18_9 H18C_9 109.5 . . ?
C1_10 Pd1_10 P2_10 79.89(8) . . ?
C1_10 Pd1_10 P1_10 80.08(8) . . ?
P2_10 Pd1_10 P1_10 159.95(4) . . ?
C1_10 Pd1_10 Cl1_11 171.50(8) . . ?
P2_10 Pd1_10 Cl1_11 94.53(4) . . ?
P1_10 Pd1_10 Cl1_11 105.46(3) . . ?
O1_10 P1_10 C10_10 102.22(13) . . ?
O1_10 P1_10 C7_10 101.92(14) . . ?
C10_10 P1_10 C7_10 108.29(15) . . ?
O1_10 P1_10 Pd1_10 104.68(8) . . ?
C10_10 P1_10 Pd1_10 115.75(12) . . ?
C7_10 P1_10 Pd1_10 121.12(13) . . ?
O2_10 P2_10 C16_10 101.99(15) . . ?
O2_10 P2_10 C13_10 102.45(13) . . ?
C16_10 P2_10 C13_10 108.18(16) . . ?
O2_10 P2_10 Pd1_10 104.91(8) . . ?
C16_10 P2_10 Pd1_10 120.56(15) . . ?
C13_10 P2_10 Pd1_10 116.03(11) . . ?
C2_10 O1_10 P1_10 113.99(18) . . ?
C6_10 O2_10 P2_10 113.77(18) . . ?
C6_10 C1_10 C2_10 116.9(3) . . ?
C6_10 C1_10 Pd1_10 121.4(2) . . ?
C2_10 C1_10 Pd1_10 121.6(2) . . ?
C3_10 C2_10 O1_10 117.6(3) . . ?
C3_10 C2_10 C1_10 123.1(3) . . ?
O1_10 C2_10 C1_10 119.3(3) . . ?
C2_10 C3_10 C4_10 116.1(3) . . ?
C2_10 C3_10 H3_10 121.9 . . ?
C4_10 C3_10 H3_10 121.9 . . ?
F1_10 C4_10 C3_10 117.9(3) . . ?
F1_10 C4_10 C5_10 117.5(3) . . ?
C3_10 C4_10 C5_10 124.6(3) . . ?
C6_10 C5_10 C4_10 116.3(3) . . ?
C6_10 C5_10 H5_10 121.8 . . ?
C4_10 C5_10 H5_10 121.8 . . ?
C5_10 C6_10 O2_10 117.5(3) . . ?
C5_10 C6_10 C1_10 122.9(3) . . ?
O2_10 C6_10 C1_10 119.6(3) . . ?
C9_10 C7_10 C8_10 111.2(3) . . ?
C9_10 C7_10 P1_10 109.1(2) . . ?
C8_10 C7_10 P1_10 114.0(3) . . ?
C9_10 C7_10 H7_10 107.4 . . ?
C8_10 C7_10 H7_10 107.4 . . ?
P1_10 C7_10 H7_10 107.4 . . ?
C7_10 C8_10 H8A_10 109.5 . . ?
C7_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C7_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C7_10 C9_10 H9A_10 109.5 . . ?
C7_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
C7_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C12_10 C10_10 C11_10 111.7(3) . . ?
C12_10 C10_10 P1_10 109.8(2) . . ?
C11_10 C10_10 P1_10 108.9(2) . . ?
C12_10 C10_10 H10_10 108.8 . . ?
C11_10 C10_10 H10_10 108.8 . . ?
P1_10 C10_10 H10_10 108.8 . . ?
C10_10 C11_10 H11A_10 109.5 . . ?
C10_10 C11_10 H11B_10 109.5 . . ?
H11A_10 C11_10 H11B_10 109.5 . . ?
C10_10 C11_10 H11C_10 109.5 . . ?
H11A_10 C11_10 H11C_10 109.5 . . ?
H11B_10 C11_10 H11C_10 109.5 . . ?
C10_10 C12_10 H12A_10 109.5 . . ?
C10_10 C12_10 H12B_10 109.5 . . ?
H12A_10 C12_10 H12B_10 109.5 . . ?
C10_10 C12_10 H12C_10 109.5 . . ?
H12A_10 C12_10 H12C_10 109.5 . . ?
H12B_10 C12_10 H12C_10 109.5 . . ?
C14_10 C13_10 C15_10 111.5(3) . . ?
C14_10 C13_10 P2_10 110.6(2) . . ?
C15_10 C13_10 P2_10 109.2(2) . . ?
C14_10 C13_10 H13_10 108.5 . . ?
C15_10 C13_10 H13_10 108.5 . . ?
P2_10 C13_10 H13_10 108.5 . . ?
C13_10 C14_10 H14A_10 109.5 . . ?
C13_10 C14_10 H14B_10 109.5 . . ?
H14A_10 C14_10 H14B_10 109.5 . . ?
C13_10 C14_10 H14C_10 109.5 . . ?
H14A_10 C14_10 H14C_10 109.5 . . ?
H14B_10 C14_10 H14C_10 109.5 . . ?
C13_10 C15_10 H15A_10 109.5 . . ?
C13_10 C15_10 H15B_10 109.5 . . ?
H15A_10 C15_10 H15B_10 109.5 . . ?
C13_10 C15_10 H15C_10 109.5 . . ?
H15A_10 C15_10 H15C_10 109.5 . . ?
H15B_10 C15_10 H15C_10 109.5 . . ?
C18_10 C16_10 C17_10 112.0(3) . . ?
C18_10 C16_10 P2_10 109.0(3) . . ?
C17_10 C16_10 P2_10 112.5(3) . . ?
C18_10 C16_10 H16_10 107.7 . . ?
C17_10 C16_10 H16_10 107.7 . . ?
P2_10 C16_10 H16_10 107.7 . . ?
C16_10 C17_10 H17A_10 109.5 . . ?
C16_10 C17_10 H17B_10 109.5 . . ?
H17A_10 C17_10 H17B_10 109.5 . . ?
C16_10 C17_10 H17C_10 109.5 . . ?
H17A_10 C17_10 H17C_10 109.5 . . ?
H17B_10 C17_10 H17C_10 109.5 . . ?
C16_10 C18_10 H18A_10 109.5 . . ?
C16_10 C18_10 H18B_10 109.5 . . ?
H18A_10 C18_10 H18B_10 109.5 . . ?
C16_10 C18_10 H18C_10 109.5 . . ?
H18A_10 C18_10 H18C_10 109.5 . . ?
H18B_10 C18_10 H18C_10 109.5 . . ?
Pd1_9 Cl1_11 Pd1_10 154.85(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
B5_1 C1_1 B2_1 Cl2_1 143.8(2) . . . . ?
B6_1 C1_1 B2_1 Cl2_1 107.3(3) . . . . ?
B3_1 C1_1 B2_1 Cl2_1 -110.0(3) . . . . ?
B4_1 C1_1 B2_1 Cl2_1 -146.2(2) . . . . ?
B5_1 C1_1 B2_1 B7_1 -66.5(3) . . . . ?
B6_1 C1_1 B2_1 B7_1 -103.0(2) . . . . ?
B3_1 C1_1 B2_1 B7_1 39.7(2) . . . . ?
B4_1 C1_1 B2_1 B7_1 3.6(3) . . . . ?
B5_1 C1_1 B2_1 B11_1 -3.3(3) . . . . ?
B6_1 C1_1 B2_1 B11_1 -39.8(2) . . . . ?
B3_1 C1_1 B2_1 B11_1 102.9(2) . . . . ?
B4_1 C1_1 B2_1 B11_1 66.7(3) . . . . ?
B5_1 C1_1 B2_1 B6_1 36.5(2) . . . . ?
B3_1 C1_1 B2_1 B6_1 142.7(2) . . . . ?
B4_1 C1_1 B2_1 B6_1 106.5(2) . . . . ?
B5_1 C1_1 B2_1 B3_1 -106.2(2) . . . . ?
B6_1 C1_1 B2_1 B3_1 -142.7(2) . . . . ?
B4_1 C1_1 B2_1 B3_1 -36.2(2) . . . . ?
B5_1 C1_1 B3_1 Cl3_1 -144.6(2) . . . . ?
B2_1 C1_1 B3_1 Cl3_1 108.7(3) . . . . ?
B6_1 C1_1 B3_1 Cl3_1 145.1(2) . . . . ?
B4_1 C1_1 B3_1 Cl3_1 -108.4(3) . . . . ?
B5_1 C1_1 B3_1 B8_1 3.7(3) . . . . ?
B2_1 C1_1 B3_1 B8_1 -103.0(2) . . . . ?
B6_1 C1_1 B3_1 B8_1 -66.6(3) . . . . ?
B4_1 C1_1 B3_1 B8_1 39.9(2) . . . . ?
B5_1 C1_1 B3_1 B7_1 66.9(3) . . . . ?
B2_1 C1_1 B3_1 B7_1 -39.8(2) . . . . ?
B6_1 C1_1 B3_1 B7_1 -3.4(3) . . . . ?
B4_1 C1_1 B3_1 B7_1 103.1(2) . . . . ?
B5_1 C1_1 B3_1 B2_1 106.7(2) . . . . ?
B6_1 C1_1 B3_1 B2_1 36.4(2) . . . . ?
B4_1 C1_1 B3_1 B2_1 143.0(2) . . . . ?
B5_1 C1_1 B3_1 B4_1 -36.2(2) . . . . ?
B2_1 C1_1 B3_1 B4_1 -143.0(2) . . . . ?
B6_1 C1_1 B3_1 B4_1 -106.5(2) . . . . ?
Cl2_1 B2_1 B3_1 C1_1 109.8(2) . . . . ?
B7_1 B2_1 B3_1 C1_1 -134.3(2) . . . . ?
B11_1 B2_1 B3_1 C1_1 -96.3(2) . . . . ?
B6_1 B2_1 B3_1 C1_1 -33.0(2) . . . . ?
C1_1 B2_1 B3_1 Cl3_1 -110.9(2) . . . . ?
Cl2_1 B2_1 B3_1 Cl3_1 -1.1(3) . . . . ?
B7_1 B2_1 B3_1 Cl3_1 114.8(3) . . . . ?
B11_1 B2_1 B3_1 Cl3_1 152.8(2) . . . . ?
B6_1 B2_1 B3_1 Cl3_1 -143.9(2) . . . . ?
C1_1 B2_1 B3_1 B8_1 96.4(2) . . . . ?
Cl2_1 B2_1 B3_1 B8_1 -153.9(2) . . . . ?
B7_1 B2_1 B3_1 B8_1 -37.9(2) . . . . ?
B11_1 B2_1 B3_1 B8_1 0.0(3) . . . . ?
B6_1 B2_1 B3_1 B8_1 63.4(3) . . . . ?
C1_1 B2_1 B3_1 B7_1 134.3(2) . . . . ?
Cl2_1 B2_1 B3_1 B7_1 -115.9(3) . . . . ?
B11_1 B2_1 B3_1 B7_1 38.0(2) . . . . ?
B6_1 B2_1 B3_1 B7_1 101.3(2) . . . . ?
C1_1 B2_1 B3_1 B4_1 32.76(19) . . . . ?
Cl2_1 B2_1 B3_1 B4_1 142.5(2) . . . . ?
B7_1 B2_1 B3_1 B4_1 -101.5(2) . . . . ?
B11_1 B2_1 B3_1 B4_1 -63.5(3) . . . . ?
B6_1 B2_1 B3_1 B4_1 -0.2(3) . . . . ?
B5_1 C1_1 B4_1 B9_1 40.2(2) . . . . ?
B2_1 C1_1 B4_1 B9_1 -66.4(3) . . . . ?
B6_1 C1_1 B4_1 B9_1 3.8(3) . . . . ?
B3_1 C1_1 B4_1 B9_1 -102.6(2) . . . . ?
B5_1 C1_1 B4_1 Cl4_1 -108.2(2) . . . . ?
B2_1 C1_1 B4_1 Cl4_1 145.2(2) . . . . ?
B6_1 C1_1 B4_1 Cl4_1 -144.7(2) . . . . ?
B3_1 C1_1 B4_1 Cl4_1 109.0(3) . . . . ?
B5_1 C1_1 B4_1 B8_1 103.4(2) . . . . ?
B2_1 C1_1 B4_1 B8_1 -3.3(3) . . . . ?
B6_1 C1_1 B4_1 B8_1 66.9(3) . . . . ?
B3_1 C1_1 B4_1 B8_1 -39.48(19) . . . . ?
B2_1 C1_1 B4_1 B5_1 -106.6(2) . . . . ?
B6_1 C1_1 B4_1 B5_1 -36.5(2) . . . . ?
B3_1 C1_1 B4_1 B5_1 -142.8(2) . . . . ?
B5_1 C1_1 B4_1 B3_1 142.8(2) . . . . ?
B2_1 C1_1 B4_1 B3_1 36.2(2) . . . . ?
B6_1 C1_1 B4_1 B3_1 106.3(2) . . . . ?
Cl3_1 B3_1 B4_1 C1_1 111.1(2) . . . . ?
B8_1 B3_1 B4_1 C1_1 -134.3(2) . . . . ?
B7_1 B3_1 B4_1 C1_1 -96.2(2) . . . . ?
B2_1 B3_1 B4_1 C1_1 -32.7(2) . . . . ?
C1_1 B3_1 B4_1 B9_1 96.2(2) . . . . ?
Cl3_1 B3_1 B4_1 B9_1 -152.8(2) . . . . ?
B8_1 B3_1 B4_1 B9_1 -38.1(2) . . . . ?
B7_1 B3_1 B4_1 B9_1 0.0(3) . . . . ?
B2_1 B3_1 B4_1 B9_1 63.5(3) . . . . ?
C1_1 B3_1 B4_1 Cl4_1 -110.3(2) . . . . ?
Cl3_1 B3_1 B4_1 Cl4_1 0.8(3) . . . . ?
B8_1 B3_1 B4_1 Cl4_1 115.5(2) . . . . ?
B7_1 B3_1 B4_1 Cl4_1 153.5(2) . . . . ?
B2_1 B3_1 B4_1 Cl4_1 -143.0(2) . . . . ?
C1_1 B3_1 B4_1 B8_1 134.3(2) . . . . ?
Cl3_1 B3_1 B4_1 B8_1 -114.7(2) . . . . ?
B7_1 B3_1 B4_1 B8_1 38.0(2) . . . . ?
B2_1 B3_1 B4_1 B8_1 101.5(2) . . . . ?
C1_1 B3_1 B4_1 B5_1 32.7(2) . . . . ?
Cl3_1 B3_1 B4_1 B5_1 143.8(2) . . . . ?
B8_1 B3_1 B4_1 B5_1 -101.6(2) . . . . ?
B7_1 B3_1 B4_1 B5_1 -63.5(3) . . . . ?
B2_1 B3_1 B4_1 B5_1 0.0(3) . . . . ?
B2_1 C1_1 B5_1 Cl5_1 -145.4(2) . . . . ?
B6_1 C1_1 B5_1 Cl5_1 -108.9(2) . . . . ?
B3_1 C1_1 B5_1 Cl5_1 144.5(2) . . . . ?
B4_1 C1_1 B5_1 Cl5_1 108.3(2) . . . . ?
B2_1 C1_1 B5_1 B9_1 66.3(3) . . . . ?
B6_1 C1_1 B5_1 B9_1 102.8(2) . . . . ?
B3_1 C1_1 B5_1 B9_1 -3.7(3) . . . . ?
B4_1 C1_1 B5_1 B9_1 -40.00(19) . . . . ?
B2_1 C1_1 B5_1 B4_1 106.3(2) . . . . ?
B6_1 C1_1 B5_1 B4_1 142.8(2) . . . . ?
B3_1 C1_1 B5_1 B4_1 36.3(2) . . . . ?
B2_1 C1_1 B5_1 B10_1 3.0(3) . . . . ?
B6_1 C1_1 B5_1 B10_1 39.4(2) . . . . ?
B3_1 C1_1 B5_1 B10_1 -67.1(3) . . . . ?
B4_1 C1_1 B5_1 B10_1 -103.4(2) . . . . ?
B2_1 C1_1 B5_1 B6_1 -36.4(2) . . . . ?
B3_1 C1_1 B5_1 B6_1 -106.5(3) . . . . ?
B4_1 C1_1 B5_1 B6_1 -142.8(2) . . . . ?
B9_1 B4_1 B5_1 C1_1 -133.8(2) . . . . ?
Cl4_1 B4_1 B5_1 C1_1 110.4(2) . . . . ?
B8_1 B4_1 B5_1 C1_1 -95.6(2) . . . . ?
B3_1 B4_1 B5_1 C1_1 -32.79(19) . . . . ?
C1_1 B4_1 B5_1 Cl5_1 -110.4(2) . . . . ?
B9_1 B4_1 B5_1 Cl5_1 115.8(2) . . . . ?
Cl4_1 B4_1 B5_1 Cl5_1 0.0(3) . . . . ?
B8_1 B4_1 B5_1 Cl5_1 154.0(2) . . . . ?
B3_1 B4_1 B5_1 Cl5_1 -143.2(2) . . . . ?
C1_1 B4_1 B5_1 B9_1 133.8(2) . . . . ?
Cl4_1 B4_1 B5_1 B9_1 -115.8(2) . . . . ?
B8_1 B4_1 B5_1 B9_1 38.2(2) . . . . ?
B3_1 B4_1 B5_1 B9_1 101.0(2) . . . . ?
C1_1 B4_1 B5_1 B10_1 96.2(2) . . . . ?
B9_1 B4_1 B5_1 B10_1 -37.6(2) . . . . ?
Cl4_1 B4_1 B5_1 B10_1 -153.4(2) . . . . ?
B8_1 B4_1 B5_1 B10_1 0.6(3) . . . . ?
B3_1 B4_1 B5_1 B10_1 63.4(3) . . . . ?
C1_1 B4_1 B5_1 B6_1 33.1(2) . . . . ?
B9_1 B4_1 B5_1 B6_1 -100.7(2) . . . . ?
Cl4_1 B4_1 B5_1 B6_1 143.4(2) . . . . ?
B8_1 B4_1 B5_1 B6_1 -62.5(3) . . . . ?
B3_1 B4_1 B5_1 B6_1 0.3(3) . . . . ?
B5_1 C1_1 B6_1 B10_1 -39.7(2) . . . . ?
B2_1 C1_1 B6_1 B10_1 103.1(2) . . . . ?
B3_1 C1_1 B6_1 B10_1 66.7(3) . . . . ?
B4_1 C1_1 B6_1 B10_1 -3.4(3) . . . . ?
B5_1 C1_1 B6_1 Cl6_1 108.9(3) . . . . ?
B2_1 C1_1 B6_1 Cl6_1 -108.3(3) . . . . ?
B3_1 C1_1 B6_1 Cl6_1 -144.7(2) . . . . ?
B4_1 C1_1 B6_1 Cl6_1 145.3(2) . . . . ?
B5_1 C1_1 B6_1 B11_1 -102.9(2) . . . . ?
B2_1 C1_1 B6_1 B11_1 39.9(2) . . . . ?
B3_1 C1_1 B6_1 B11_1 3.5(3) . . . . ?
B4_1 C1_1 B6_1 B11_1 -66.5(3) . . . . ?
B5_1 C1_1 B6_1 B2_1 -142.8(2) . . . . ?
B3_1 C1_1 B6_1 B2_1 -36.4(2) . . . . ?
B4_1 C1_1 B6_1 B2_1 -106.4(2) . . . . ?
B2_1 C1_1 B6_1 B5_1 142.8(2) . . . . ?
B3_1 C1_1 B6_1 B5_1 106.4(2) . . . . ?
B4_1 C1_1 B6_1 B5_1 36.4(2) . . . . ?
Cl2_1 B2_1 B6_1 C1_1 -110.7(2) . . . . ?
B7_1 B2_1 B6_1 C1_1 96.3(2) . . . . ?
B11_1 B2_1 B6_1 C1_1 134.2(2) . . . . ?
B3_1 B2_1 B6_1 C1_1 33.0(2) . . . . ?
C1_1 B2_1 B6_1 B10_1 -96.3(2) . . . . ?
Cl2_1 B2_1 B6_1 B10_1 153.1(2) . . . . ?
B7_1 B2_1 B6_1 B10_1 0.0(3) . . . . ?
B11_1 B2_1 B6_1 B10_1 37.9(2) . . . . ?
B3_1 B2_1 B6_1 B10_1 -63.3(3) . . . . ?
C1_1 B2_1 B6_1 Cl6_1 111.0(2) . . . . ?
Cl2_1 B2_1 B6_1 Cl6_1 0.3(3) . . . . ?
B7_1 B2_1 B6_1 Cl6_1 -152.7(2) . . . . ?
B11_1 B2_1 B6_1 Cl6_1 -114.8(2) . . . . ?
B3_1 B2_1 B6_1 Cl6_1 144.0(2) . . . . ?
C1_1 B2_1 B6_1 B11_1 -134.2(2) . . . . ?
Cl2_1 B2_1 B6_1 B11_1 115.1(3) . . . . ?
B7_1 B2_1 B6_1 B11_1 -37.9(2) . . . . ?
B3_1 B2_1 B6_1 B11_1 -101.2(2) . . . . ?
C1_1 B2_1 B6_1 B5_1 -32.63(19) . . . . ?
Cl2_1 B2_1 B6_1 B5_1 -143.3(2) . . . . ?
B7_1 B2_1 B6_1 B5_1 63.7(3) . . . . ?
B11_1 B2_1 B6_1 B5_1 101.6(2) . . . . ?
B3_1 B2_1 B6_1 B5_1 0.4(3) . . . . ?
Cl5_1 B5_1 B6_1 C1_1 110.0(2) . . . . ?
B9_1 B5_1 B6_1 C1_1 -96.2(2) . . . . ?
B4_1 B5_1 B6_1 C1_1 -33.16(19) . . . . ?
B10_1 B5_1 B6_1 C1_1 -134.6(2) . . . . ?
C1_1 B5_1 B6_1 B10_1 134.6(2) . . . . ?
Cl5_1 B5_1 B6_1 B10_1 -115.4(2) . . . . ?
B9_1 B5_1 B6_1 B10_1 38.3(2) . . . . ?
B4_1 B5_1 B6_1 B10_1 101.4(2) . . . . ?
C1_1 B5_1 B6_1 Cl6_1 -110.6(3) . . . . ?
Cl5_1 B5_1 B6_1 Cl6_1 -0.5(3) . . . . ?
B9_1 B5_1 B6_1 Cl6_1 153.2(2) . . . . ?
B4_1 B5_1 B6_1 Cl6_1 -143.7(2) . . . . ?
B10_1 B5_1 B6_1 Cl6_1 114.9(3) . . . . ?
C1_1 B5_1 B6_1 B11_1 96.1(2) . . . . ?
Cl5_1 B5_1 B6_1 B11_1 -153.8(2) . . . . ?
B9_1 B5_1 B6_1 B11_1 -0.1(3) . . . . ?
B4_1 B5_1 B6_1 B11_1 63.0(3) . . . . ?
B10_1 B5_1 B6_1 B11_1 -38.4(2) . . . . ?
C1_1 B5_1 B6_1 B2_1 32.8(2) . . . . ?
Cl5_1 B5_1 B6_1 B2_1 142.8(2) . . . . ?
B9_1 B5_1 B6_1 B2_1 -63.5(3) . . . . ?
B4_1 B5_1 B6_1 B2_1 -0.4(3) . . . . ?
B10_1 B5_1 B6_1 B2_1 -101.8(2) . . . . ?
C1_1 B3_1 B7_1 Cl7_1 152.1(2) . . . . ?
Cl3_1 B3_1 B7_1 Cl7_1 4.7(4) . . . . ?
B8_1 B3_1 B7_1 Cl7_1 -108.8(3) . . . . ?
B2_1 B3_1 B7_1 Cl7_1 113.0(3) . . . . ?
B4_1 B3_1 B7_1 Cl7_1 -146.5(2) . . . . ?
C1_1 B3_1 B7_1 B2_1 39.1(2) . . . . ?
Cl3_1 B3_1 B7_1 B2_1 -108.2(3) . . . . ?
B8_1 B3_1 B7_1 B2_1 138.2(2) . . . . ?
B4_1 B3_1 B7_1 B2_1 100.5(2) . . . . ?
C1_1 B3_1 B7_1 B12_1 -61.0(2) . . . . ?
Cl3_1 B3_1 B7_1 B12_1 151.7(2) . . . . ?
B8_1 B3_1 B7_1 B12_1 38.1(2) . . . . ?
B2_1 B3_1 B7_1 B12_1 -100.1(2) . . . . ?
B4_1 B3_1 B7_1 B12_1 0.4(3) . . . . ?
C1_1 B3_1 B7_1 B8_1 -99.1(2) . . . . ?
Cl3_1 B3_1 B7_1 B8_1 113.6(3) . . . . ?
B2_1 B3_1 B7_1 B8_1 -138.2(2) . . . . ?
B4_1 B3_1 B7_1 B8_1 -37.7(2) . . . . ?
C1_1 B3_1 B7_1 B11_1 1.8(3) . . . . ?
Cl3_1 B3_1 B7_1 B11_1 -145.6(2) . . . . ?
B8_1 B3_1 B7_1 B11_1 100.9(2) . . . . ?
B2_1 B3_1 B7_1 B11_1 -37.3(2) . . . . ?
B4_1 B3_1 B7_1 B11_1 63.2(3) . . . . ?
C1_1 B2_1 B7_1 Cl7_1 -150.8(2) . . . . ?
Cl2_1 B2_1 B7_1 Cl7_1 -2.9(4) . . . . ?
B11_1 B2_1 B7_1 Cl7_1 110.4(3) . . . . ?
B6_1 B2_1 B7_1 Cl7_1 147.9(2) . . . . ?
B3_1 B2_1 B7_1 Cl7_1 -111.5(3) . . . . ?
C1_1 B2_1 B7_1 B3_1 -39.2(2) . . . . ?
Cl2_1 B2_1 B7_1 B3_1 108.6(3) . . . . ?
B11_1 B2_1 B7_1 B3_1 -138.0(2) . . . . ?
B6_1 B2_1 B7_1 B3_1 -100.6(2) . . . . ?
C1_1 B2_1 B7_1 B12_1 60.9(3) . . . . ?
Cl2_1 B2_1 B7_1 B12_1 -151.2(2) . . . . ?
B11_1 B2_1 B7_1 B12_1 -37.9(2) . . . . ?
B6_1 B2_1 B7_1 B12_1 -0.4(3) . . . . ?
B3_1 B2_1 B7_1 B12_1 100.2(2) . . . . ?
C1_1 B2_1 B7_1 B8_1 -2.3(3) . . . . ?
Cl2_1 B2_1 B7_1 B8_1 145.6(2) . . . . ?
B11_1 B2_1 B7_1 B8_1 -101.1(2) . . . . ?
B6_1 B2_1 B7_1 B8_1 -63.6(3) . . . . ?
B3_1 B2_1 B7_1 B8_1 37.0(2) . . . . ?
C1_1 B2_1 B7_1 B11_1 98.8(2) . . . . ?
Cl2_1 B2_1 B7_1 B11_1 -113.3(3) . . . . ?
B6_1 B2_1 B7_1 B11_1 37.4(2) . . . . ?
B3_1 B2_1 B7_1 B11_1 138.0(2) . . . . ?
C1_1 B3_1 B8_1 B4_1 -39.27(19) . . . . ?
Cl3_1 B3_1 B8_1 B4_1 108.0(3) . . . . ?
B7_1 B3_1 B8_1 B4_1 -138.1(2) . . . . ?
B2_1 B3_1 B8_1 B4_1 -100.5(2) . . . . ?
C1_1 B3_1 B8_1 Cl8_1 -151.1(2) . . . . ?
Cl3_1 B3_1 B8_1 Cl8_1 -3.9(4) . . . . ?
B7_1 B3_1 B8_1 Cl8_1 110.1(2) . . . . ?
B2_1 B3_1 B8_1 Cl8_1 147.6(2) . . . . ?
B4_1 B3_1 B8_1 Cl8_1 -111.9(2) . . . . ?
C1_1 B3_1 B8_1 B12_1 60.9(3) . . . . ?
Cl3_1 B3_1 B8_1 B12_1 -151.8(2) . . . . ?
B7_1 B3_1 B8_1 B12_1 -37.9(2) . . . . ?
B2_1 B3_1 B8_1 B12_1 -0.4(3) . . . . ?
B4_1 B3_1 B8_1 B12_1 100.2(2) . . . . ?
C1_1 B3_1 B8_1 B7_1 98.8(2) . . . . ?
Cl3_1 B3_1 B8_1 B7_1 -113.9(3) . . . . ?
B2_1 B3_1 B8_1 B7_1 37.5(2) . . . . ?
B4_1 B3_1 B8_1 B7_1 138.1(2) . . . . ?
C1_1 B3_1 B8_1 B9_1 -2.0(3) . . . . ?
Cl3_1 B3_1 B8_1 B9_1 145.2(2) . . . . ?
B7_1 B3_1 B8_1 B9_1 -100.8(2) . . . . ?
B2_1 B3_1 B8_1 B9_1 -63.3(3) . . . . ?
B4_1 B3_1 B8_1 B9_1 37.2(2) . . . . ?
C1_1 B4_1 B8_1 B3_1 39.12(19) . . . . ?
B9_1 B4_1 B8_1 B3_1 137.8(2) . . . . ?
Cl4_1 B4_1 B8_1 B3_1 -107.7(3) . . . . ?
B5_1 B4_1 B8_1 B3_1 100.0(2) . . . . ?
C1_1 B4_1 B8_1 Cl8_1 150.4(2) . . . . ?
B9_1 B4_1 B8_1 Cl8_1 -110.9(2) . . . . ?
Cl4_1 B4_1 B8_1 Cl8_1 3.6(4) . . . . ?
B5_1 B4_1 B8_1 Cl8_1 -148.7(2) . . . . ?
B3_1 B4_1 B8_1 Cl8_1 111.3(2) . . . . ?
C1_1 B4_1 B8_1 B12_1 -61.2(3) . . . . ?
B9_1 B4_1 B8_1 B12_1 37.51(19) . . . . ?
Cl4_1 B4_1 B8_1 B12_1 152.0(2) . . . . ?
B5_1 B4_1 B8_1 B12_1 -0.3(3) . . . . ?
B3_1 B4_1 B8_1 B12_1 -100.3(2) . . . . ?
C1_1 B4_1 B8_1 B7_1 1.6(3) . . . . ?
B9_1 B4_1 B8_1 B7_1 100.3(2) . . . . ?
Cl4_1 B4_1 B8_1 B7_1 -145.2(2) . . . . ?
B5_1 B4_1 B8_1 B7_1 62.5(3) . . . . ?
B3_1 B4_1 B8_1 B7_1 -37.5(2) . . . . ?
C1_1 B4_1 B8_1 B9_1 -98.7(2) . . . . ?
Cl4_1 B4_1 B8_1 B9_1 114.5(3) . . . . ?
B5_1 B4_1 B8_1 B9_1 -37.8(2) . . . . ?
B3_1 B4_1 B8_1 B9_1 -137.8(2) . . . . ?
Cl7_1 B7_1 B8_1 B3_1 112.2(2) . . . . ?
B2_1 B7_1 B8_1 B3_1 -37.4(2) . . . . ?
B12_1 B7_1 B8_1 B3_1 -137.1(2) . . . . ?
B11_1 B7_1 B8_1 B3_1 -100.4(2) . . . . ?
Cl7_1 B7_1 B8_1 B4_1 150.0(2) . . . . ?
B3_1 B7_1 B8_1 B4_1 37.9(2) . . . . ?
B2_1 B7_1 B8_1 B4_1 0.4(3) . . . . ?
B12_1 B7_1 B8_1 B4_1 -99.2(2) . . . . ?
B11_1 B7_1 B8_1 B4_1 -62.5(3) . . . . ?
Cl7_1 B7_1 B8_1 Cl8_1 0.8(3) . . . . ?
B3_1 B7_1 B8_1 Cl8_1 -111.4(2) . . . . ?
B2_1 B7_1 B8_1 Cl8_1 -148.8(2) . . . . ?
B12_1 B7_1 B8_1 Cl8_1 111.6(2) . . . . ?
B11_1 B7_1 B8_1 Cl8_1 148.3(2) . . . . ?
Cl7_1 B7_1 B8_1 B12_1 -110.8(2) . . . . ?
B3_1 B7_1 B8_1 B12_1 137.1(2) . . . . ?
B2_1 B7_1 B8_1 B12_1 99.6(2) . . . . ?
B11_1 B7_1 B8_1 B12_1 36.7(2) . . . . ?
Cl7_1 B7_1 B8_1 B9_1 -147.3(2) . . . . ?
B3_1 B7_1 B8_1 B9_1 100.5(2) . . . . ?
B2_1 B7_1 B8_1 B9_1 63.1(3) . . . . ?
B12_1 B7_1 B8_1 B9_1 -36.6(2) . . . . ?
B11_1 B7_1 B8_1 B9_1 0.1(3) . . . . ?
C1_1 B4_1 B9_1 Cl9_1 -152.1(2) . . . . ?
Cl4_1 B4_1 B9_1 Cl9_1 -5.3(4) . . . . ?
B8_1 B4_1 B9_1 Cl9_1 109.3(3) . . . . ?
B5_1 B4_1 B9_1 Cl9_1 -112.8(3) . . . . ?
B3_1 B4_1 B9_1 Cl9_1 146.7(2) . . . . ?
C1_1 B4_1 B9_1 B5_1 -39.36(19) . . . . ?
Cl4_1 B4_1 B9_1 B5_1 107.5(3) . . . . ?
B8_1 B4_1 B9_1 B5_1 -137.9(2) . . . . ?
B3_1 B4_1 B9_1 B5_1 -100.5(2) . . . . ?
C1_1 B4_1 B9_1 B12_1 60.8(2) . . . . ?
Cl4_1 B4_1 B9_1 B12_1 -152.4(2) . . . . ?
B8_1 B4_1 B9_1 B12_1 -37.8(2) . . . . ?
B5_1 B4_1 B9_1 B12_1 100.2(2) . . . . ?
B3_1 B4_1 B9_1 B12_1 -0.4(3) . . . . ?
C1_1 B4_1 B9_1 B8_1 98.6(2) . . . . ?
Cl4_1 B4_1 B9_1 B8_1 -114.6(3) . . . . ?
B5_1 B4_1 B9_1 B8_1 137.9(2) . . . . ?
B3_1 B4_1 B9_1 B8_1 37.4(2) . . . . ?
C1_1 B4_1 B9_1 B10_1 -2.5(3) . . . . ?
Cl4_1 B4_1 B9_1 B10_1 144.3(2) . . . . ?
B8_1 B4_1 B9_1 B10_1 -101.1(2) . . . . ?
B5_1 B4_1 B9_1 B10_1 36.9(2) . . . . ?
B3_1 B4_1 B9_1 B10_1 -63.7(3) . . . . ?
C1_1 B5_1 B9_1 B4_1 39.75(19) . . . . ?
Cl5_1 B5_1 B9_1 B4_1 -106.7(3) . . . . ?
B10_1 B5_1 B9_1 B4_1 138.8(2) . . . . ?
B6_1 B5_1 B9_1 B4_1 101.2(2) . . . . ?
C1_1 B5_1 B9_1 Cl9_1 150.8(2) . . . . ?
Cl5_1 B5_1 B9_1 Cl9_1 4.3(4) . . . . ?
B4_1 B5_1 B9_1 Cl9_1 111.0(3) . . . . ?
B10_1 B5_1 B9_1 Cl9_1 -110.2(3) . . . . ?
B6_1 B5_1 B9_1 Cl9_1 -147.8(2) . . . . ?
C1_1 B5_1 B9_1 B12_1 -61.0(2) . . . . ?
Cl5_1 B5_1 B9_1 B12_1 152.5(2) . . . . ?
B4_1 B5_1 B9_1 B12_1 -100.8(2) . . . . ?
B10_1 B5_1 B9_1 B12_1 38.0(2) . . . . ?
B6_1 B5_1 B9_1 B12_1 0.4(3) . . . . ?
C1_1 B5_1 B9_1 B8_1 2.2(3) . . . . ?
Cl5_1 B5_1 B9_1 B8_1 -144.3(2) . . . . ?
B4_1 B5_1 B9_1 B8_1 -37.6(2) . . . . ?
B10_1 B5_1 B9_1 B8_1 101.2(2) . . . . ?
B6_1 B5_1 B9_1 B8_1 63.6(3) . . . . ?
C1_1 B5_1 B9_1 B10_1 -99.0(2) . . . . ?
Cl5_1 B5_1 B9_1 B10_1 114.5(3) . . . . ?
B4_1 B5_1 B9_1 B10_1 -138.8(2) . . . . ?
B6_1 B5_1 B9_1 B10_1 -37.6(2) . . . . ?
B3_1 B8_1 B9_1 B4_1 -37.9(2) . . . . ?
Cl8_1 B8_1 B9_1 B4_1 111.1(2) . . . . ?
B12_1 B8_1 B9_1 B4_1 -137.6(2) . . . . ?
B7_1 B8_1 B9_1 B4_1 -101.1(2) . . . . ?
B3_1 B8_1 B9_1 Cl9_1 -149.7(2) . . . . ?
B4_1 B8_1 B9_1 Cl9_1 -111.8(2) . . . . ?
Cl8_1 B8_1 B9_1 Cl9_1 -0.7(3) . . . . ?
B12_1 B8_1 B9_1 Cl9_1 110.6(2) . . . . ?
B7_1 B8_1 B9_1 Cl9_1 147.1(2) . . . . ?
B3_1 B8_1 B9_1 B5_1 -0.1(3) . . . . ?
B4_1 B8_1 B9_1 B5_1 37.8(2) . . . . ?
Cl8_1 B8_1 B9_1 B5_1 148.9(2) . . . . ?
B12_1 B8_1 B9_1 B5_1 -99.8(2) . . . . ?
B7_1 B8_1 B9_1 B5_1 -63.3(3) . . . . ?
B3_1 B8_1 B9_1 B12_1 99.7(2) . . . . ?
B4_1 B8_1 B9_1 B12_1 137.6(2) . . . . ?
Cl8_1 B8_1 B9_1 B12_1 -111.3(2) . . . . ?
B7_1 B8_1 B9_1 B12_1 36.48(19) . . . . ?
B3_1 B8_1 B9_1 B10_1 63.1(3) . . . . ?
B4_1 B8_1 B9_1 B10_1 101.0(2) . . . . ?
Cl8_1 B8_1 B9_1 B10_1 -147.9(2) . . . . ?
B12_1 B8_1 B9_1 B10_1 -36.6(2) . . . . ?
B7_1 B8_1 B9_1 B10_1 -0.1(3) . . . . ?
C1_1 B6_1 B10_1 Cl10_1 148.4(2) . . . . ?
Cl6_1 B6_1 B10_1 Cl10_1 0.9(4) . . . . ?
B11_1 B6_1 B10_1 Cl10_1 -112.9(2) . . . . ?
B2_1 B6_1 B10_1 Cl10_1 -150.4(2) . . . . ?
B5_1 B6_1 B10_1 Cl10_1 109.6(3) . . . . ?
C1_1 B6_1 B10_1 B5_1 38.78(19) . . . . ?
Cl6_1 B6_1 B10_1 B5_1 -108.7(3) . . . . ?
B11_1 B6_1 B10_1 B5_1 137.6(2) . . . . ?
B2_1 B6_1 B10_1 B5_1 100.1(2) . . . . ?
C1_1 B6_1 B10_1 B12_1 -60.9(3) . . . . ?
Cl6_1 B6_1 B10_1 B12_1 151.6(2) . . . . ?
B11_1 B6_1 B10_1 B12_1 37.9(2) . . . . ?
B2_1 B6_1 B10_1 B12_1 0.4(3) . . . . ?
B5_1 B6_1 B10_1 B12_1 -99.7(2) . . . . ?
C1_1 B6_1 B10_1 B11_1 -98.8(2) . . . . ?
Cl6_1 B6_1 B10_1 B11_1 113.7(3) . . . . ?
B2_1 B6_1 B10_1 B11_1 -37.5(2) . . . . ?
B5_1 B6_1 B10_1 B11_1 -137.6(2) . . . . ?
C1_1 B6_1 B10_1 B9_1 1.5(3) . . . . ?
Cl6_1 B6_1 B10_1 B9_1 -146.0(2) . . . . ?
B11_1 B6_1 B10_1 B9_1 100.3(2) . . . . ?
B2_1 B6_1 B10_1 B9_1 62.8(3) . . . . ?
B5_1 B6_1 B10_1 B9_1 -37.3(2) . . . . ?
C1_1 B5_1 B10_1 Cl10_1 -149.3(2) . . . . ?
Cl5_1 B5_1 B10_1 Cl10_1 -2.7(3) . . . . ?
B9_1 B5_1 B10_1 Cl10_1 112.0(2) . . . . ?
B4_1 B5_1 B10_1 Cl10_1 148.9(2) . . . . ?
B6_1 B5_1 B10_1 Cl10_1 -110.2(3) . . . . ?
C1_1 B5_1 B10_1 B6_1 -39.0(2) . . . . ?
Cl5_1 B5_1 B10_1 B6_1 107.6(3) . . . . ?
B9_1 B5_1 B10_1 B6_1 -137.7(2) . . . . ?
B4_1 B5_1 B10_1 B6_1 -100.8(2) . . . . ?
C1_1 B5_1 B10_1 B12_1 61.1(2) . . . . ?
Cl5_1 B5_1 B10_1 B12_1 -152.3(2) . . . . ?
B9_1 B5_1 B10_1 B12_1 -37.6(2) . . . . ?
B4_1 B5_1 B10_1 B12_1 -0.7(3) . . . . ?
B6_1 B5_1 B10_1 B12_1 100.1(2) . . . . ?
C1_1 B5_1 B10_1 B11_1 -1.3(3) . . . . ?
Cl5_1 B5_1 B10_1 B11_1 145.3(2) . . . . ?
B9_1 B5_1 B10_1 B11_1 -100.0(2) . . . . ?
B4_1 B5_1 B10_1 B11_1 -63.1(3) . . . . ?
B6_1 B5_1 B10_1 B11_1 37.7(2) . . . . ?
C1_1 B5_1 B10_1 B9_1 98.7(2) . . . . ?
Cl5_1 B5_1 B10_1 B9_1 -114.7(3) . . . . ?
B4_1 B5_1 B10_1 B9_1 36.9(2) . . . . ?
B6_1 B5_1 B10_1 B9_1 137.7(2) . . . . ?
B4_1 B9_1 B10_1 Cl10_1 -145.4(2) . . . . ?
Cl9_1 B9_1 B10_1 Cl10_1 4.3(3) . . . . ?
B5_1 B9_1 B10_1 Cl10_1 -108.3(3) . . . . ?
B12_1 B9_1 B10_1 Cl10_1 114.5(3) . . . . ?
B8_1 B9_1 B10_1 Cl10_1 151.1(2) . . . . ?
B4_1 B9_1 B10_1 B6_1 0.6(3) . . . . ?
Cl9_1 B9_1 B10_1 B6_1 150.4(2) . . . . ?
B5_1 B9_1 B10_1 B6_1 37.8(2) . . . . ?
B12_1 B9_1 B10_1 B6_1 -99.4(2) . . . . ?
B8_1 B9_1 B10_1 B6_1 -62.8(3) . . . . ?
B4_1 B9_1 B10_1 B5_1 -37.1(2) . . . . ?
Cl9_1 B9_1 B10_1 B5_1 112.7(2) . . . . ?
B12_1 B9_1 B10_1 B5_1 -137.2(2) . . . . ?
B8_1 B9_1 B10_1 B5_1 -100.6(2) . . . . ?
B4_1 B9_1 B10_1 B12_1 100.0(2) . . . . ?
Cl9_1 B9_1 B10_1 B12_1 -110.2(2) . . . . ?
B5_1 B9_1 B10_1 B12_1 137.2(2) . . . . ?
B8_1 B9_1 B10_1 B12_1 36.6(2) . . . . ?
B4_1 B9_1 B10_1 B11_1 63.5(3) . . . . ?
Cl9_1 B9_1 B10_1 B11_1 -146.7(2) . . . . ?
B5_1 B9_1 B10_1 B11_1 100.6(2) . . . . ?
B12_1 B9_1 B10_1 B11_1 -36.5(2) . . . . ?
B8_1 B9_1 B10_1 B11_1 0.1(3) . . . . ?
C1_1 B6_1 B11_1 Cl11_1 -148.7(2) . . . . ?
B10_1 B6_1 B11_1 Cl11_1 112.3(3) . . . . ?
Cl6_1 B6_1 B11_1 Cl11_1 -1.7(4) . . . . ?
B2_1 B6_1 B11_1 Cl11_1 -109.5(3) . . . . ?
B5_1 B6_1 B11_1 Cl11_1 150.4(2) . . . . ?
C1_1 B6_1 B11_1 B2_1 -39.23(19) . . . . ?
B10_1 B6_1 B11_1 B2_1 -138.2(2) . . . . ?
Cl6_1 B6_1 B11_1 B2_1 107.8(3) . . . . ?
B5_1 B6_1 B11_1 B2_1 -100.1(2) . . . . ?
C1_1 B6_1 B11_1 B12_1 60.7(3) . . . . ?
B10_1 B6_1 B11_1 B12_1 -38.3(2) . . . . ?
Cl6_1 B6_1 B11_1 B12_1 -152.3(2) . . . . ?
B2_1 B6_1 B11_1 B12_1 99.9(2) . . . . ?
B5_1 B6_1 B11_1 B12_1 -0.2(3) . . . . ?
C1_1 B6_1 B11_1 B10_1 99.0(2) . . . . ?
Cl6_1 B6_1 B11_1 B10_1 -114.0(3) . . . . ?
B2_1 B6_1 B11_1 B10_1 138.2(2) . . . . ?
B5_1 B6_1 B11_1 B10_1 38.1(2) . . . . ?
C1_1 B6_1 B11_1 B7_1 -2.1(3) . . . . ?
B10_1 B6_1 B11_1 B7_1 -101.0(2) . . . . ?
Cl6_1 B6_1 B11_1 B7_1 145.0(2) . . . . ?
B2_1 B6_1 B11_1 B7_1 37.1(2) . . . . ?
B5_1 B6_1 B11_1 B7_1 -62.9(3) . . . . ?
C1_1 B2_1 B11_1 Cl11_1 149.9(2) . . . . ?
Cl2_1 B2_1 B11_1 Cl11_1 4.2(4) . . . . ?
B7_1 B2_1 B11_1 Cl11_1 -111.2(3) . . . . ?
B6_1 B2_1 B11_1 Cl11_1 110.7(3) . . . . ?
B3_1 B2_1 B11_1 Cl11_1 -148.7(2) . . . . ?
C1_1 B2_1 B11_1 B6_1 39.3(2) . . . . ?
Cl2_1 B2_1 B11_1 B6_1 -106.5(3) . . . . ?
B7_1 B2_1 B11_1 B6_1 138.2(2) . . . . ?
B3_1 B2_1 B11_1 B6_1 100.7(2) . . . . ?
C1_1 B2_1 B11_1 B12_1 -61.1(3) . . . . ?
Cl2_1 B2_1 B11_1 B12_1 153.2(2) . . . . ?
B7_1 B2_1 B11_1 B12_1 37.8(2) . . . . ?
B6_1 B2_1 B11_1 B12_1 -100.4(2) . . . . ?
B3_1 B2_1 B11_1 B12_1 0.3(3) . . . . ?
C1_1 B2_1 B11_1 B10_1 2.2(3) . . . . ?
Cl2_1 B2_1 B11_1 B10_1 -143.5(2) . . . . ?
B7_1 B2_1 B11_1 B10_1 101.1(2) . . . . ?
B6_1 B2_1 B11_1 B10_1 -37.1(2) . . . . ?
B3_1 B2_1 B11_1 B10_1 63.6(3) . . . . ?
C1_1 B2_1 B11_1 B7_1 -98.9(2) . . . . ?
Cl2_1 B2_1 B11_1 B7_1 115.4(3) . . . . ?
B6_1 B2_1 B11_1 B7_1 -138.2(2) . . . . ?
B3_1 B2_1 B11_1 B7_1 -37.5(2) . . . . ?
Cl10_1 B10_1 B11_1 Cl11_1 -0.4(4) . . . . ?
B6_1 B10_1 B11_1 Cl11_1 -109.3(3) . . . . ?
B5_1 B10_1 B11_1 Cl11_1 -147.2(2) . . . . ?
B12_1 B10_1 B11_1 Cl11_1 113.8(3) . . . . ?
B9_1 B10_1 B11_1 Cl11_1 150.4(2) . . . . ?
Cl10_1 B10_1 B11_1 B6_1 108.8(3) . . . . ?
B5_1 B10_1 B11_1 B6_1 -38.0(2) . . . . ?
B12_1 B10_1 B11_1 B6_1 -136.9(2) . . . . ?
B9_1 B10_1 B11_1 B6_1 -100.4(2) . . . . ?
Cl10_1 B10_1 B11_1 B2_1 146.2(2) . . . . ?
B6_1 B10_1 B11_1 B2_1 37.4(2) . . . . ?
B5_1 B10_1 B11_1 B2_1 -0.6(3) . . . . ?
B12_1 B10_1 B11_1 B2_1 -99.5(2) . . . . ?
B9_1 B10_1 B11_1 B2_1 -62.9(3) . . . . ?
Cl10_1 B10_1 B11_1 B12_1 -114.3(3) . . . . ?
B6_1 B10_1 B11_1 B12_1 136.9(2) . . . . ?
B5_1 B10_1 B11_1 B12_1 98.9(2) . . . . ?
B9_1 B10_1 B11_1 B12_1 36.5(2) . . . . ?
Cl10_1 B10_1 B11_1 B7_1 -150.8(2) . . . . ?
B6_1 B10_1 B11_1 B7_1 100.4(2) . . . . ?
B5_1 B10_1 B11_1 B7_1 62.4(3) . . . . ?
B12_1 B10_1 B11_1 B7_1 -36.5(2) . . . . ?
B9_1 B10_1 B11_1 B7_1 0.0(3) . . . . ?
Cl7_1 B7_1 B11_1 Cl11_1 -4.0(3) . . . . ?
B3_1 B7_1 B11_1 Cl11_1 146.5(2) . . . . ?
B2_1 B7_1 B11_1 Cl11_1 108.9(3) . . . . ?
B12_1 B7_1 B11_1 Cl11_1 -114.0(2) . . . . ?
B8_1 B7_1 B11_1 Cl11_1 -150.9(2) . . . . ?
Cl7_1 B7_1 B11_1 B6_1 -150.4(2) . . . . ?
B3_1 B7_1 B11_1 B6_1 0.2(3) . . . . ?
B2_1 B7_1 B11_1 B6_1 -37.5(2) . . . . ?
B12_1 B7_1 B11_1 B6_1 99.6(2) . . . . ?
B8_1 B7_1 B11_1 B6_1 62.8(3) . . . . ?
Cl7_1 B7_1 B11_1 B2_1 -112.9(2) . . . . ?
B3_1 B7_1 B11_1 B2_1 37.6(2) . . . . ?
B12_1 B7_1 B11_1 B2_1 137.1(2) . . . . ?
B8_1 B7_1 B11_1 B2_1 100.2(2) . . . . ?
Cl7_1 B7_1 B11_1 B12_1 110.0(2) . . . . ?
B3_1 B7_1 B11_1 B12_1 -99.5(2) . . . . ?
B2_1 B7_1 B11_1 B12_1 -137.1(2) . . . . ?
B8_1 B7_1 B11_1 B12_1 -36.9(2) . . . . ?
Cl7_1 B7_1 B11_1 B10_1 146.8(2) . . . . ?
B3_1 B7_1 B11_1 B10_1 -62.7(3) . . . . ?
B2_1 B7_1 B11_1 B10_1 -100.3(2) . . . . ?
B12_1 B7_1 B11_1 B10_1 36.8(2) . . . . ?
B8_1 B7_1 B11_1 B10_1 -0.1(3) . . . . ?
Cl7_1 B7_1 B12_1 O1_2 7.8(4) . . . . ?
B3_1 B7_1 B12_1 O1_2 -139.7(2) . . . . ?
B2_1 B7_1 B12_1 O1_2 157.0(2) . . . . ?
B8_1 B7_1 B12_1 O1_2 -102.0(3) . . . . ?
B11_1 B7_1 B12_1 O1_2 119.1(3) . . . . ?
Cl7_1 B7_1 B12_1 B11_1 -111.3(2) . . . . ?
B3_1 B7_1 B12_1 B11_1 101.2(2) . . . . ?
B2_1 B7_1 B12_1 B11_1 37.8(2) . . . . ?
B8_1 B7_1 B12_1 B11_1 138.9(2) . . . . ?
Cl7_1 B7_1 B12_1 B9_1 146.8(2) . . . . ?
B3_1 B7_1 B12_1 B9_1 -0.7(3) . . . . ?
B2_1 B7_1 B12_1 B9_1 -64.0(3) . . . . ?
B8_1 B7_1 B12_1 B9_1 37.0(2) . . . . ?
B11_1 B7_1 B12_1 B9_1 -101.8(2) . . . . ?
Cl7_1 B7_1 B12_1 B8_1 109.8(3) . . . . ?
B3_1 B7_1 B12_1 B8_1 -37.7(2) . . . . ?
B2_1 B7_1 B12_1 B8_1 -101.0(2) . . . . ?
B11_1 B7_1 B12_1 B8_1 -138.9(2) . . . . ?
Cl7_1 B7_1 B12_1 B10_1 -148.5(2) . . . . ?
B3_1 B7_1 B12_1 B10_1 64.0(3) . . . . ?
B2_1 B7_1 B12_1 B10_1 0.7(3) . . . . ?
B8_1 B7_1 B12_1 B10_1 101.7(2) . . . . ?
B11_1 B7_1 B12_1 B10_1 -37.2(2) . . . . ?
Cl11_1 B11_1 B12_1 O1_2 2.6(4) . . . . ?
B6_1 B11_1 B12_1 O1_2 152.0(3) . . . . ?
B2_1 B11_1 B12_1 O1_2 -144.7(3) . . . . ?
B10_1 B11_1 B12_1 O1_2 114.1(3) . . . . ?
B7_1 B11_1 B12_1 O1_2 -106.9(3) . . . . ?
Cl11_1 B11_1 B12_1 B7_1 109.6(3) . . . . ?
B6_1 B11_1 B12_1 B7_1 -101.1(2) . . . . ?
B2_1 B11_1 B12_1 B7_1 -37.8(2) . . . . ?
B10_1 B11_1 B12_1 B7_1 -139.0(2) . . . . ?
Cl11_1 B11_1 B12_1 B9_1 -148.9(2) . . . . ?
B6_1 B11_1 B12_1 B9_1 0.4(3) . . . . ?
B2_1 B11_1 B12_1 B9_1 63.7(3) . . . . ?
B10_1 B11_1 B12_1 B9_1 -37.5(2) . . . . ?
B7_1 B11_1 B12_1 B9_1 101.5(2) . . . . ?
Cl11_1 B11_1 B12_1 B8_1 146.8(2) . . . . ?
B6_1 B11_1 B12_1 B8_1 -63.8(3) . . . . ?
B2_1 B11_1 B12_1 B8_1 -0.5(3) . . . . ?
B10_1 B11_1 B12_1 B8_1 -101.8(2) . . . . ?
B7_1 B11_1 B12_1 B8_1 37.3(2) . . . . ?
Cl11_1 B11_1 B12_1 B10_1 -111.4(3) . . . . ?
B6_1 B11_1 B12_1 B10_1 38.0(2) . . . . ?
B2_1 B11_1 B12_1 B10_1 101.2(2) . . . . ?
B7_1 B11_1 B12_1 B10_1 139.0(2) . . . . ?
B4_1 B9_1 B12_1 O1_2 141.0(2) . . . . ?
Cl9_1 B9_1 B12_1 O1_2 -6.5(3) . . . . ?
B5_1 B9_1 B12_1 O1_2 -155.5(2) . . . . ?
B8_1 B9_1 B12_1 O1_2 103.3(3) . . . . ?
B10_1 B9_1 B12_1 O1_2 -117.5(3) . . . . ?
B4_1 B9_1 B12_1 B7_1 0.6(3) . . . . ?
Cl9_1 B9_1 B12_1 B7_1 -146.8(2) . . . . ?
B5_1 B9_1 B12_1 B7_1 64.2(3) . . . . ?
B8_1 B9_1 B12_1 B7_1 -37.1(2) . . . . ?
B10_1 B9_1 B12_1 B7_1 102.1(2) . . . . ?
B4_1 B9_1 B12_1 B11_1 -64.1(3) . . . . ?
Cl9_1 B9_1 B12_1 B11_1 148.5(2) . . . . ?
B5_1 B9_1 B12_1 B11_1 -0.5(3) . . . . ?
B8_1 B9_1 B12_1 B11_1 -101.8(2) . . . . ?
B10_1 B9_1 B12_1 B11_1 37.4(2) . . . . ?
B4_1 B9_1 B12_1 B8_1 37.71(19) . . . . ?
Cl9_1 B9_1 B12_1 B8_1 -109.7(2) . . . . ?
B5_1 B9_1 B12_1 B8_1 101.3(2) . . . . ?
B10_1 B9_1 B12_1 B8_1 139.2(2) . . . . ?
B4_1 B9_1 B12_1 B10_1 -101.5(2) . . . . ?
Cl9_1 B9_1 B12_1 B10_1 111.1(2) . . . . ?
B5_1 B9_1 B12_1 B10_1 -37.9(2) . . . . ?
B8_1 B9_1 B12_1 B10_1 -139.2(2) . . . . ?
B3_1 B8_1 B12_1 O1_2 150.2(2) . . . . ?
B4_1 B8_1 B12_1 O1_2 -146.1(2) . . . . ?
Cl8_1 B8_1 B12_1 O1_2 2.3(3) . . . . ?
B7_1 B8_1 B12_1 O1_2 112.1(3) . . . . ?
B9_1 B8_1 B12_1 O1_2 -108.9(3) . . . . ?
B3_1 B8_1 B12_1 B7_1 38.0(2) . . . . ?
B4_1 B8_1 B12_1 B7_1 101.7(2) . . . . ?
Cl8_1 B8_1 B12_1 B7_1 -109.8(2) . . . . ?
B9_1 B8_1 B12_1 B7_1 139.0(2) . . . . ?
B3_1 B8_1 B12_1 B11_1 0.6(3) . . . . ?
B4_1 B8_1 B12_1 B11_1 64.3(3) . . . . ?
Cl8_1 B8_1 B12_1 B11_1 -147.3(2) . . . . ?
B7_1 B8_1 B12_1 B11_1 -37.5(2) . . . . ?
B9_1 B8_1 B12_1 B11_1 101.5(2) . . . . ?
B3_1 B8_1 B12_1 B9_1 -101.0(2) . . . . ?
B4_1 B8_1 B12_1 B9_1 -37.3(2) . . . . ?
Cl8_1 B8_1 B12_1 B9_1 111.2(2) . . . . ?
B7_1 B8_1 B12_1 B9_1 -139.0(2) . . . . ?
B3_1 B8_1 B12_1 B10_1 -63.8(3) . . . . ?
B4_1 B8_1 B12_1 B10_1 -0.1(3) . . . . ?
Cl8_1 B8_1 B12_1 B10_1 148.3(2) . . . . ?
B7_1 B8_1 B12_1 B10_1 -101.9(2) . . . . ?
B9_1 B8_1 B12_1 B10_1 37.1(2) . . . . ?
Cl10_1 B10_1 B12_1 O1_2 -6.2(4) . . . . ?
B6_1 B10_1 B12_1 O1_2 -155.3(3) . . . . ?
B5_1 B10_1 B12_1 O1_2 141.5(3) . . . . ?
B11_1 B10_1 B12_1 O1_2 -117.3(3) . . . . ?
B9_1 B10_1 B12_1 O1_2 104.0(3) . . . . ?
Cl10_1 B10_1 B12_1 B7_1 148.4(2) . . . . ?
B6_1 B10_1 B12_1 B7_1 -0.6(3) . . . . ?
B5_1 B10_1 B12_1 B7_1 -63.9(3) . . . . ?
B11_1 B10_1 B12_1 B7_1 37.4(2) . . . . ?
B9_1 B10_1 B12_1 B7_1 -101.3(2) . . . . ?
Cl10_1 B10_1 B12_1 B11_1 111.1(3) . . . . ?
B6_1 B10_1 B12_1 B11_1 -38.0(2) . . . . ?
B5_1 B10_1 B12_1 B11_1 -101.2(2) . . . . ?
B9_1 B10_1 B12_1 B11_1 -138.7(2) . . . . ?
Cl10_1 B10_1 B12_1 B9_1 -110.3(3) . . . . ?
B6_1 B10_1 B12_1 B9_1 100.7(2) . . . . ?
B5_1 B10_1 B12_1 B9_1 37.5(2) . . . . ?
B11_1 B10_1 B12_1 B9_1 138.7(2) . . . . ?
Cl10_1 B10_1 B12_1 B8_1 -147.2(2) . . . . ?
B6_1 B10_1 B12_1 B8_1 63.7(3) . . . . ?
B5_1 B10_1 B12_1 B8_1 0.5(3) . . . . ?
B11_1 B10_1 B12_1 B8_1 101.7(2) . . . . ?
B9_1 B10_1 B12_1 B8_1 -37.0(2) . . . . ?
B7_1 B12_1 O1_2 S1_2 -89.2(3) . . . . ?
B11_1 B12_1 O1_2 S1_2 -14.7(5) . . . . ?
B9_1 B12_1 O1_2 S1_2 135.0(3) . . . . ?
B8_1 B12_1 O1_2 S1_2 -157.5(2) . . . . ?
B10_1 B12_1 O1_2 S1_2 63.0(4) . . . . ?
B12_1 O1_2 S1_2 O2_2 -44.6(3) . . . . ?
B12_1 O1_2 S1_2 O3_2 93.7(3) . . . . ?
B12_1 O1_2 S1_2 C1_2 -156.5(3) . . . . ?
O2_2 S1_2 C1_2 F2_2 -52.1(3) . . . . ?
O3_2 S1_2 C1_2 F2_2 176.8(2) . . . . ?
O1_2 S1_2 C1_2 F2_2 63.3(3) . . . . ?
O2_2 S1_2 C1_2 F1_2 66.7(3) . . . . ?
O3_2 S1_2 C1_2 F1_2 -64.5(3) . . . . ?
O1_2 S1_2 C1_2 F1_2 -177.9(2) . . . . ?
O2_2 S1_2 C1_2 F3_2 -173.1(2) . . . . ?
O3_2 S1_2 C1_2 F3_2 55.8(3) . . . . ?
O1_2 S1_2 C1_2 F3_2 -57.7(2) . . . . ?
B6_3 C1_3 B2_3 Cl2_3 -106.9(3) . . . . ?
B5_3 C1_3 B2_3 Cl2_3 -143.3(2) . . . . ?
B4_3 C1_3 B2_3 Cl2_3 145.9(2) . . . . ?
B3_3 C1_3 B2_3 Cl2_3 110.3(3) . . . . ?
B6_3 C1_3 B2_3 B11_3 39.5(2) . . . . ?
B5_3 C1_3 B2_3 B11_3 3.0(3) . . . . ?
B4_3 C1_3 B2_3 B11_3 -67.7(3) . . . . ?
B3_3 C1_3 B2_3 B11_3 -103.3(2) . . . . ?
B6_3 C1_3 B2_3 B7_3 102.7(2) . . . . ?
B5_3 C1_3 B2_3 B7_3 66.3(3) . . . . ?
B4_3 C1_3 B2_3 B7_3 -4.5(3) . . . . ?
B3_3 C1_3 B2_3 B7_3 -40.1(2) . . . . ?
B5_3 C1_3 B2_3 B6_3 -36.5(2) . . . . ?
B4_3 C1_3 B2_3 B6_3 -107.2(3) . . . . ?
B3_3 C1_3 B2_3 B6_3 -142.8(2) . . . . ?
B6_3 C1_3 B2_3 B3_3 142.8(2) . . . . ?
B5_3 C1_3 B2_3 B3_3 106.4(2) . . . . ?
B4_3 C1_3 B2_3 B3_3 35.6(2) . . . . ?
B6_3 C1_3 B3_3 Cl3_3 -145.9(2) . . . . ?
B5_3 C1_3 B3_3 Cl3_3 143.7(2) . . . . ?
B4_3 C1_3 B3_3 Cl3_3 107.1(3) . . . . ?
B2_3 C1_3 B3_3 Cl3_3 -109.4(3) . . . . ?
B6_3 C1_3 B3_3 B8_3 66.9(3) . . . . ?
B5_3 C1_3 B3_3 B8_3 -3.5(3) . . . . ?
B4_3 C1_3 B3_3 B8_3 -40.2(2) . . . . ?
B2_3 C1_3 B3_3 B8_3 103.3(2) . . . . ?
B6_3 C1_3 B3_3 B7_3 3.4(3) . . . . ?
B5_3 C1_3 B3_3 B7_3 -67.0(3) . . . . ?
B4_3 C1_3 B3_3 B7_3 -103.6(2) . . . . ?
B2_3 C1_3 B3_3 B7_3 39.9(2) . . . . ?
B6_3 C1_3 B3_3 B4_3 107.0(3) . . . . ?
B5_3 C1_3 B3_3 B4_3 36.6(2) . . . . ?
B2_3 C1_3 B3_3 B4_3 143.5(2) . . . . ?
B6_3 C1_3 B3_3 B2_3 -36.5(2) . . . . ?
B5_3 C1_3 B3_3 B2_3 -106.9(3) . . . . ?
B4_3 C1_3 B3_3 B2_3 -143.5(2) . . . . ?
Cl2_3 B2_3 B3_3 C1_3 -109.5(3) . . . . ?
B11_3 B2_3 B3_3 C1_3 95.9(2) . . . . ?
B7_3 B2_3 B3_3 C1_3 133.9(2) . . . . ?
B6_3 B2_3 B3_3 C1_3 32.6(2) . . . . ?
C1_3 B2_3 B3_3 Cl3_3 112.6(3) . . . . ?
Cl2_3 B2_3 B3_3 Cl3_3 3.1(4) . . . . ?
B11_3 B2_3 B3_3 Cl3_3 -151.5(2) . . . . ?
B7_3 B2_3 B3_3 Cl3_3 -113.5(3) . . . . ?
B6_3 B2_3 B3_3 Cl3_3 145.2(2) . . . . ?
C1_3 B2_3 B3_3 B8_3 -95.5(2) . . . . ?
Cl2_3 B2_3 B3_3 B8_3 155.0(2) . . . . ?
B11_3 B2_3 B3_3 B8_3 0.4(3) . . . . ?
B7_3 B2_3 B3_3 B8_3 38.4(2) . . . . ?
B6_3 B2_3 B3_3 B8_3 -62.9(3) . . . . ?
C1_3 B2_3 B3_3 B7_3 -133.9(2) . . . . ?
Cl2_3 B2_3 B3_3 B7_3 116.6(3) . . . . ?
B11_3 B2_3 B3_3 B7_3 -38.0(2) . . . . ?
B6_3 B2_3 B3_3 B7_3 -101.3(2) . . . . ?
C1_3 B2_3 B3_3 B4_3 -32.0(2) . . . . ?
Cl2_3 B2_3 B3_3 B4_3 -141.5(2) . . . . ?
B11_3 B2_3 B3_3 B4_3 63.9(3) . . . . ?
B7_3 B2_3 B3_3 B4_3 101.9(3) . . . . ?
B6_3 B2_3 B3_3 B4_3 0.6(3) . . . . ?
B6_3 C1_3 B4_3 Cl4_3 144.7(2) . . . . ?
B5_3 C1_3 B4_3 Cl4_3 108.3(3) . . . . ?
B2_3 C1_3 B4_3 Cl4_3 -144.6(2) . . . . ?
B3_3 C1_3 B4_3 Cl4_3 -109.0(3) . . . . ?
B6_3 C1_3 B4_3 B9_3 -3.5(3) . . . . ?
B5_3 C1_3 B4_3 B9_3 -40.0(2) . . . . ?
B2_3 C1_3 B4_3 B9_3 67.1(3) . . . . ?
B3_3 C1_3 B4_3 B9_3 102.7(3) . . . . ?
B6_3 C1_3 B4_3 B8_3 -66.4(3) . . . . ?
B5_3 C1_3 B4_3 B8_3 -102.8(2) . . . . ?
B2_3 C1_3 B4_3 B8_3 4.3(3) . . . . ?
B3_3 C1_3 B4_3 B8_3 39.9(2) . . . . ?
B6_3 C1_3 B4_3 B3_3 -106.3(3) . . . . ?
B5_3 C1_3 B4_3 B3_3 -142.7(2) . . . . ?
B2_3 C1_3 B4_3 B3_3 -35.7(2) . . . . ?
B6_3 C1_3 B4_3 B5_3 36.4(2) . . . . ?
B2_3 C1_3 B4_3 B5_3 107.0(3) . . . . ?
B3_3 C1_3 B4_3 B5_3 142.7(2) . . . . ?
Cl3_3 B3_3 B4_3 C1_3 -113.2(3) . . . . ?
B8_3 B3_3 B4_3 C1_3 133.8(2) . . . . ?
B7_3 B3_3 B4_3 C1_3 95.3(2) . . . . ?
B2_3 B3_3 B4_3 C1_3 32.1(2) . . . . ?
C1_3 B3_3 B4_3 Cl4_3 109.8(3) . . . . ?
Cl3_3 B3_3 B4_3 Cl4_3 -3.4(4) . . . . ?
B8_3 B3_3 B4_3 Cl4_3 -116.4(3) . . . . ?
B7_3 B3_3 B4_3 Cl4_3 -154.9(2) . . . . ?
B2_3 B3_3 B4_3 Cl4_3 142.0(2) . . . . ?
C1_3 B3_3 B4_3 B9_3 -96.2(2) . . . . ?
Cl3_3 B3_3 B4_3 B9_3 150.6(2) . . . . ?
B8_3 B3_3 B4_3 B9_3 37.6(2) . . . . ?
B7_3 B3_3 B4_3 B9_3 -0.9(3) . . . . ?
B2_3 B3_3 B4_3 B9_3 -64.1(3) . . . . ?
C1_3 B3_3 B4_3 B8_3 -133.8(2) . . . . ?
Cl3_3 B3_3 B4_3 B8_3 113.0(3) . . . . ?
B7_3 B3_3 B4_3 B8_3 -38.5(2) . . . . ?
B2_3 B3_3 B4_3 B8_3 -101.7(3) . . . . ?
C1_3 B3_3 B4_3 B5_3 -32.9(2) . . . . ?
Cl3_3 B3_3 B4_3 B5_3 -146.1(2) . . . . ?
B8_3 B3_3 B4_3 B5_3 100.9(2) . . . . ?
B7_3 B3_3 B4_3 B5_3 62.3(3) . . . . ?
B2_3 B3_3 B4_3 B5_3 -0.8(3) . . . . ?
B6_3 C1_3 B5_3 Cl5_3 108.6(3) . . . . ?
B4_3 C1_3 B5_3 Cl5_3 -108.4(3) . . . . ?
B2_3 C1_3 B5_3 Cl5_3 145.1(2) . . . . ?
B3_3 C1_3 B5_3 Cl5_3 -144.8(2) . . . . ?
B6_3 C1_3 B5_3 B10_3 -39.9(2) . . . . ?
B4_3 C1_3 B5_3 B10_3 103.1(2) . . . . ?
B2_3 C1_3 B5_3 B10_3 -3.4(3) . . . . ?
B3_3 C1_3 B5_3 B10_3 66.8(3) . . . . ?
B6_3 C1_3 B5_3 B9_3 -103.1(2) . . . . ?
B4_3 C1_3 B5_3 B9_3 39.9(2) . . . . ?
B2_3 C1_3 B5_3 B9_3 -66.6(3) . . . . ?
B3_3 C1_3 B5_3 B9_3 3.5(3) . . . . ?
B4_3 C1_3 B5_3 B6_3 143.0(2) . . . . ?
B2_3 C1_3 B5_3 B6_3 36.5(2) . . . . ?
B3_3 C1_3 B5_3 B6_3 106.6(3) . . . . ?
B6_3 C1_3 B5_3 B4_3 -143.0(2) . . . . ?
B2_3 C1_3 B5_3 B4_3 -106.5(3) . . . . ?
B3_3 C1_3 B5_3 B4_3 -36.4(2) . . . . ?
Cl4_3 B4_3 B5_3 C1_3 -109.6(3) . . . . ?
B9_3 B4_3 B5_3 C1_3 133.9(2) . . . . ?
B8_3 B4_3 B5_3 C1_3 96.2(2) . . . . ?
B3_3 B4_3 B5_3 C1_3 33.3(2) . . . . ?
C1_3 B4_3 B5_3 Cl5_3 110.1(3) . . . . ?
Cl4_3 B4_3 B5_3 Cl5_3 0.5(4) . . . . ?
B9_3 B4_3 B5_3 Cl5_3 -116.0(3) . . . . ?
B8_3 B4_3 B5_3 Cl5_3 -153.7(2) . . . . ?
B3_3 B4_3 B5_3 Cl5_3 143.4(2) . . . . ?
C1_3 B4_3 B5_3 B10_3 -95.8(2) . . . . ?
Cl4_3 B4_3 B5_3 B10_3 154.7(2) . . . . ?
B9_3 B4_3 B5_3 B10_3 38.1(2) . . . . ?
B8_3 B4_3 B5_3 B10_3 0.4(3) . . . . ?
B3_3 B4_3 B5_3 B10_3 -62.5(3) . . . . ?
C1_3 B4_3 B5_3 B9_3 -133.9(2) . . . . ?
Cl4_3 B4_3 B5_3 B9_3 116.5(3) . . . . ?
B8_3 B4_3 B5_3 B9_3 -37.7(2) . . . . ?
B3_3 B4_3 B5_3 B9_3 -100.6(3) . . . . ?
C1_3 B4_3 B5_3 B6_3 -32.5(2) . . . . ?
Cl4_3 B4_3 B5_3 B6_3 -142.1(2) . . . . ?
B9_3 B4_3 B5_3 B6_3 101.3(2) . . . . ?
B8_3 B4_3 B5_3 B6_3 63.6(3) . . . . ?
B3_3 B4_3 B5_3 B6_3 0.7(3) . . . . ?
B5_3 C1_3 B6_3 B10_3 40.0(2) . . . . ?
B4_3 C1_3 B6_3 B10_3 3.5(3) . . . . ?
B2_3 C1_3 B6_3 B10_3 -102.9(2) . . . . ?
B3_3 C1_3 B6_3 B10_3 -66.6(3) . . . . ?
B5_3 C1_3 B6_3 Cl6_3 -109.2(3) . . . . ?
B4_3 C1_3 B6_3 Cl6_3 -145.7(2) . . . . ?
B2_3 C1_3 B6_3 Cl6_3 107.9(3) . . . . ?
B3_3 C1_3 B6_3 Cl6_3 144.2(2) . . . . ?
B5_3 C1_3 B6_3 B11_3 103.3(2) . . . . ?
B4_3 C1_3 B6_3 B11_3 66.8(3) . . . . ?
B2_3 C1_3 B6_3 B11_3 -39.6(2) . . . . ?
B3_3 C1_3 B6_3 B11_3 -3.3(3) . . . . ?
B4_3 C1_3 B6_3 B5_3 -36.5(2) . . . . ?
B2_3 C1_3 B6_3 B5_3 -142.9(2) . . . . ?
B3_3 C1_3 B6_3 B5_3 -106.6(3) . . . . ?
B5_3 C1_3 B6_3 B2_3 142.9(2) . . . . ?
B4_3 C1_3 B6_3 B2_3 106.4(3) . . . . ?
B3_3 C1_3 B6_3 B2_3 36.3(2) . . . . ?
Cl5_3 B5_3 B6_3 C1_3 -110.0(3) . . . . ?
B10_3 B5_3 B6_3 C1_3 134.0(2) . . . . ?
B9_3 B5_3 B6_3 C1_3 95.6(2) . . . . ?
B4_3 B5_3 B6_3 C1_3 32.6(2) . . . . ?
C1_3 B5_3 B6_3 B10_3 -134.0(2) . . . . ?
Cl5_3 B5_3 B6_3 B10_3 116.0(3) . . . . ?
B9_3 B5_3 B6_3 B10_3 -38.4(2) . . . . ?
B4_3 B5_3 B6_3 B10_3 -101.4(2) . . . . ?
C1_3 B5_3 B6_3 Cl6_3 110.6(3) . . . . ?
Cl5_3 B5_3 B6_3 Cl6_3 0.6(3) . . . . ?
B10_3 B5_3 B6_3 Cl6_3 -115.4(3) . . . . ?
B9_3 B5_3 B6_3 Cl6_3 -153.8(2) . . . . ?
B4_3 B5_3 B6_3 Cl6_3 143.1(2) . . . . ?
C1_3 B5_3 B6_3 B11_3 -96.4(2) . . . . ?
Cl5_3 B5_3 B6_3 B11_3 153.6(2) . . . . ?
B10_3 B5_3 B6_3 B11_3 37.6(2) . . . . ?
B9_3 B5_3 B6_3 B11_3 -0.8(3) . . . . ?
B4_3 B5_3 B6_3 B11_3 -63.8(3) . . . . ?
C1_3 B5_3 B6_3 B2_3 -33.0(2) . . . . ?
Cl5_3 B5_3 B6_3 B2_3 -143.0(2) . . . . ?
B10_3 B5_3 B6_3 B2_3 101.1(2) . . . . ?
B9_3 B5_3 B6_3 B2_3 62.7(3) . . . . ?
B4_3 B5_3 B6_3 B2_3 -0.4(3) . . . . ?
Cl2_3 B2_3 B6_3 C1_3 110.2(3) . . . . ?
B11_3 B2_3 B6_3 C1_3 -134.5(2) . . . . ?
B7_3 B2_3 B6_3 C1_3 -96.3(3) . . . . ?
B3_3 B2_3 B6_3 C1_3 -33.0(2) . . . . ?
C1_3 B2_3 B6_3 B10_3 96.2(2) . . . . ?
Cl2_3 B2_3 B6_3 B10_3 -153.5(2) . . . . ?
B11_3 B2_3 B6_3 B10_3 -38.3(2) . . . . ?
B7_3 B2_3 B6_3 B10_3 0.0(3) . . . . ?
B3_3 B2_3 B6_3 B10_3 63.3(3) . . . . ?
C1_3 B2_3 B6_3 Cl6_3 -111.2(3) . . . . ?
Cl2_3 B2_3 B6_3 Cl6_3 -1.0(3) . . . . ?
B11_3 B2_3 B6_3 Cl6_3 114.3(3) . . . . ?
B7_3 B2_3 B6_3 Cl6_3 152.5(2) . . . . ?
B3_3 B2_3 B6_3 Cl6_3 -144.1(2) . . . . ?
C1_3 B2_3 B6_3 B11_3 134.5(2) . . . . ?
Cl2_3 B2_3 B6_3 B11_3 -115.2(3) . . . . ?
B7_3 B2_3 B6_3 B11_3 38.3(2) . . . . ?
B3_3 B2_3 B6_3 B11_3 101.6(2) . . . . ?
C1_3 B2_3 B6_3 B5_3 32.8(2) . . . . ?
Cl2_3 B2_3 B6_3 B5_3 143.1(2) . . . . ?
B11_3 B2_3 B6_3 B5_3 -101.7(2) . . . . ?
B7_3 B2_3 B6_3 B5_3 -63.4(3) . . . . ?
B3_3 B2_3 B6_3 B5_3 -0.1(3) . . . . ?
C1_3 B2_3 B7_3 Cl7_3 150.8(2) . . . . ?
Cl2_3 B2_3 B7_3 Cl7_3 2.6(4) . . . . ?
B11_3 B2_3 B7_3 Cl7_3 -110.7(3) . . . . ?
B6_3 B2_3 B7_3 Cl7_3 -148.4(2) . . . . ?
B3_3 B2_3 B7_3 Cl7_3 111.2(3) . . . . ?
C1_3 B2_3 B7_3 B12_3 -60.2(3) . . . . ?
Cl2_3 B2_3 B7_3 B12_3 151.5(2) . . . . ?
B11_3 B2_3 B7_3 B12_3 38.3(2) . . . . ?
B6_3 B2_3 B7_3 B12_3 0.5(3) . . . . ?
B3_3 B2_3 B7_3 B12_3 -99.9(3) . . . . ?
C1_3 B2_3 B7_3 B3_3 39.7(2) . . . . ?
Cl2_3 B2_3 B7_3 B3_3 -108.6(3) . . . . ?
B11_3 B2_3 B7_3 B3_3 138.1(2) . . . . ?
B6_3 B2_3 B7_3 B3_3 100.4(2) . . . . ?
C1_3 B2_3 B7_3 B11_3 -98.5(2) . . . . ?
Cl2_3 B2_3 B7_3 B11_3 113.3(3) . . . . ?
B6_3 B2_3 B7_3 B11_3 -37.7(2) . . . . ?
B3_3 B2_3 B7_3 B11_3 -138.1(2) . . . . ?
C1_3 B2_3 B7_3 B8_3 2.7(3) . . . . ?
Cl2_3 B2_3 B7_3 B8_3 -145.6(2) . . . . ?
B11_3 B2_3 B7_3 B8_3 101.2(2) . . . . ?
B6_3 B2_3 B7_3 B8_3 63.4(3) . . . . ?
B3_3 B2_3 B7_3 B8_3 -37.0(2) . . . . ?
C1_3 B3_3 B7_3 Cl7_3 -149.5(2) . . . . ?
Cl3_3 B3_3 B7_3 Cl7_3 -0.4(4) . . . . ?
B8_3 B3_3 B7_3 Cl7_3 111.8(3) . . . . ?
B4_3 B3_3 B7_3 Cl7_3 149.8(2) . . . . ?
B2_3 B3_3 B7_3 Cl7_3 -110.3(3) . . . . ?
C1_3 B3_3 B7_3 B2_3 -39.2(2) . . . . ?
Cl3_3 B3_3 B7_3 B2_3 109.9(3) . . . . ?
B8_3 B3_3 B7_3 B2_3 -137.9(2) . . . . ?
B4_3 B3_3 B7_3 B2_3 -99.9(2) . . . . ?
C1_3 B3_3 B7_3 B12_3 61.4(3) . . . . ?
Cl3_3 B3_3 B7_3 B12_3 -149.5(2) . . . . ?
B8_3 B3_3 B7_3 B12_3 -37.3(2) . . . . ?
B4_3 B3_3 B7_3 B12_3 0.7(3) . . . . ?
B2_3 B3_3 B7_3 B12_3 100.6(2) . . . . ?
C1_3 B3_3 B7_3 B11_3 -2.0(3) . . . . ?
Cl3_3 B3_3 B7_3 B11_3 147.1(2) . . . . ?
B8_3 B3_3 B7_3 B11_3 -100.7(2) . . . . ?
B4_3 B3_3 B7_3 B11_3 -62.7(3) . . . . ?
B2_3 B3_3 B7_3 B11_3 37.2(2) . . . . ?
C1_3 B3_3 B7_3 B8_3 98.7(2) . . . . ?
Cl3_3 B3_3 B7_3 B8_3 -112.2(3) . . . . ?
B4_3 B3_3 B7_3 B8_3 37.9(2) . . . . ?
B2_3 B3_3 B7_3 B8_3 137.9(2) . . . . ?
C1_3 B3_3 B8_3 Cl8_3 149.5(2) . . . . ?
Cl3_3 B3_3 B8_3 Cl8_3 1.9(4) . . . . ?
B7_3 B3_3 B8_3 Cl8_3 -111.9(3) . . . . ?
B4_3 B3_3 B8_3 Cl8_3 110.3(3) . . . . ?
B2_3 B3_3 B8_3 Cl8_3 -149.6(2) . . . . ?
C1_3 B3_3 B8_3 B4_3 39.2(2) . . . . ?
Cl3_3 B3_3 B8_3 B4_3 -108.3(3) . . . . ?
B7_3 B3_3 B8_3 B4_3 137.8(2) . . . . ?
B2_3 B3_3 B8_3 B4_3 100.1(2) . . . . ?
C1_3 B3_3 B8_3 B12_3 -61.4(3) . . . . ?
Cl3_3 B3_3 B8_3 B12_3 151.0(2) . . . . ?
B7_3 B3_3 B8_3 B12_3 37.2(2) . . . . ?
B4_3 B3_3 B8_3 B12_3 -100.6(2) . . . . ?
B2_3 B3_3 B8_3 B12_3 -0.5(3) . . . . ?
C1_3 B3_3 B8_3 B9_3 2.0(3) . . . . ?
Cl3_3 B3_3 B8_3 B9_3 -145.6(2) . . . . ?
B7_3 B3_3 B8_3 B9_3 100.6(3) . . . . ?
B4_3 B3_3 B8_3 B9_3 -37.2(2) . . . . ?
B2_3 B3_3 B8_3 B9_3 62.9(3) . . . . ?
C1_3 B3_3 B8_3 B7_3 -98.6(2) . . . . ?
Cl3_3 B3_3 B8_3 B7_3 113.9(3) . . . . ?
B4_3 B3_3 B8_3 B7_3 -137.8(2) . . . . ?
B2_3 B3_3 B8_3 B7_3 -37.6(2) . . . . ?
C1_3 B4_3 B8_3 B3_3 -39.9(2) . . . . ?
Cl4_3 B4_3 B8_3 B3_3 106.8(3) . . . . ?
B9_3 B4_3 B8_3 B3_3 -138.2(2) . . . . ?
B5_3 B4_3 B8_3 B3_3 -100.9(3) . . . . ?
C1_3 B4_3 B8_3 Cl8_3 -151.4(2) . . . . ?
Cl4_3 B4_3 B8_3 Cl8_3 -4.7(4) . . . . ?
B9_3 B4_3 B8_3 Cl8_3 110.2(3) . . . . ?
B3_3 B4_3 B8_3 Cl8_3 -111.5(3) . . . . ?
B5_3 B4_3 B8_3 Cl8_3 147.6(2) . . . . ?
C1_3 B4_3 B8_3 B12_3 60.4(3) . . . . ?
Cl4_3 B4_3 B8_3 B12_3 -152.9(2) . . . . ?
B9_3 B4_3 B8_3 B12_3 -38.0(2) . . . . ?
B3_3 B4_3 B8_3 B12_3 100.3(2) . . . . ?
B5_3 B4_3 B8_3 B12_3 -0.7(3) . . . . ?
C1_3 B4_3 B8_3 B9_3 98.3(2) . . . . ?
Cl4_3 B4_3 B8_3 B9_3 -115.0(3) . . . . ?
B3_3 B4_3 B8_3 B9_3 138.2(2) . . . . ?
B5_3 B4_3 B8_3 B9_3 37.3(2) . . . . ?
C1_3 B4_3 B8_3 B7_3 -2.2(3) . . . . ?
Cl4_3 B4_3 B8_3 B7_3 144.5(2) . . . . ?
B9_3 B4_3 B8_3 B7_3 -100.6(2) . . . . ?
B3_3 B4_3 B8_3 B7_3 37.7(2) . . . . ?
B5_3 B4_3 B8_3 B7_3 -63.2(3) . . . . ?
Cl7_3 B7_3 B8_3 B3_3 -109.7(3) . . . . ?
B2_3 B7_3 B8_3 B3_3 37.7(2) . . . . ?
B12_3 B7_3 B8_3 B3_3 137.8(2) . . . . ?
B11_3 B7_3 B8_3 B3_3 100.5(2) . . . . ?
Cl7_3 B7_3 B8_3 Cl8_3 0.9(4) . . . . ?
B2_3 B7_3 B8_3 Cl8_3 148.3(2) . . . . ?
B12_3 B7_3 B8_3 Cl8_3 -111.6(3) . . . . ?
B3_3 B7_3 B8_3 Cl8_3 110.6(3) . . . . ?
B11_3 B7_3 B8_3 Cl8_3 -149.0(2) . . . . ?
Cl7_3 B7_3 B8_3 B4_3 -147.7(2) . . . . ?
B2_3 B7_3 B8_3 B4_3 -0.3(3) . . . . ?
B12_3 B7_3 B8_3 B4_3 99.8(2) . . . . ?
B3_3 B7_3 B8_3 B4_3 -38.0(2) . . . . ?
B11_3 B7_3 B8_3 B4_3 62.4(3) . . . . ?
Cl7_3 B7_3 B8_3 B12_3 112.5(3) . . . . ?
B2_3 B7_3 B8_3 B12_3 -100.1(2) . . . . ?
B3_3 B7_3 B8_3 B12_3 -137.8(2) . . . . ?
B11_3 B7_3 B8_3 B12_3 -37.4(2) . . . . ?
Cl7_3 B7_3 B8_3 B9_3 149.2(2) . . . . ?
B2_3 B7_3 B8_3 B9_3 -63.4(3) . . . . ?
B12_3 B7_3 B8_3 B9_3 36.8(2) . . . . ?
B3_3 B7_3 B8_3 B9_3 -101.1(3) . . . . ?
B11_3 B7_3 B8_3 B9_3 -0.6(3) . . . . ?
C1_3 B4_3 B9_3 Cl9_3 151.6(2) . . . . ?
Cl4_3 B4_3 B9_3 Cl9_3 5.6(4) . . . . ?
B8_3 B4_3 B9_3 Cl9_3 -109.4(3) . . . . ?
B3_3 B4_3 B9_3 Cl9_3 -146.5(2) . . . . ?
B5_3 B4_3 B9_3 Cl9_3 112.3(3) . . . . ?
C1_3 B4_3 B9_3 B5_3 39.3(2) . . . . ?
Cl4_3 B4_3 B9_3 B5_3 -106.8(3) . . . . ?
B8_3 B4_3 B9_3 B5_3 138.2(2) . . . . ?
B3_3 B4_3 B9_3 B5_3 101.2(3) . . . . ?
C1_3 B4_3 B9_3 B8_3 -98.9(2) . . . . ?
Cl4_3 B4_3 B9_3 B8_3 115.0(3) . . . . ?
B3_3 B4_3 B9_3 B8_3 -37.1(2) . . . . ?
B5_3 B4_3 B9_3 B8_3 -138.2(2) . . . . ?
C1_3 B4_3 B9_3 B12_3 -61.1(3) . . . . ?
Cl4_3 B4_3 B9_3 B12_3 152.9(2) . . . . ?
B8_3 B4_3 B9_3 B12_3 37.9(2) . . . . ?
B3_3 B4_3 B9_3 B12_3 0.8(3) . . . . ?
B5_3 B4_3 B9_3 B12_3 -100.4(2) . . . . ?
C1_3 B4_3 B9_3 B10_3 2.1(3) . . . . ?
Cl4_3 B4_3 B9_3 B10_3 -144.0(2) . . . . ?
B8_3 B4_3 B9_3 B10_3 101.0(2) . . . . ?
B3_3 B4_3 B9_3 B10_3 63.9(3) . . . . ?
B5_3 B4_3 B9_3 B10_3 -37.2(2) . . . . ?
C1_3 B5_3 B9_3 Cl9_3 -150.7(2) . . . . ?
Cl5_3 B5_3 B9_3 Cl9_3 -4.3(4) . . . . ?
B10_3 B5_3 B9_3 Cl9_3 110.6(3) . . . . ?
B6_3 B5_3 B9_3 Cl9_3 148.4(2) . . . . ?
B4_3 B5_3 B9_3 Cl9_3 -111.4(3) . . . . ?
C1_3 B5_3 B9_3 B4_3 -39.3(2) . . . . ?
Cl5_3 B5_3 B9_3 B4_3 107.1(3) . . . . ?
B10_3 B5_3 B9_3 B4_3 -138.0(2) . . . . ?
B6_3 B5_3 B9_3 B4_3 -100.2(2) . . . . ?
C1_3 B5_3 B9_3 B8_3 -2.0(3) . . . . ?
Cl5_3 B5_3 B9_3 B8_3 144.4(2) . . . . ?
B10_3 B5_3 B9_3 B8_3 -100.7(2) . . . . ?
B6_3 B5_3 B9_3 B8_3 -62.9(3) . . . . ?
B4_3 B5_3 B9_3 B8_3 37.3(2) . . . . ?
C1_3 B5_3 B9_3 B12_3 61.3(3) . . . . ?
Cl5_3 B5_3 B9_3 B12_3 -152.3(2) . . . . ?
B10_3 B5_3 B9_3 B12_3 -37.4(2) . . . . ?
B6_3 B5_3 B9_3 B12_3 0.3(3) . . . . ?
B4_3 B5_3 B9_3 B12_3 100.6(2) . . . . ?
C1_3 B5_3 B9_3 B10_3 98.7(2) . . . . ?
Cl5_3 B5_3 B9_3 B10_3 -114.9(3) . . . . ?
B6_3 B5_3 B9_3 B10_3 37.8(2) . . . . ?
B4_3 B5_3 B9_3 B10_3 138.0(2) . . . . ?
B3_3 B8_3 B9_3 Cl9_3 149.4(2) . . . . ?
Cl8_3 B8_3 B9_3 Cl9_3 1.7(4) . . . . ?
B4_3 B8_3 B9_3 Cl9_3 111.8(3) . . . . ?
B12_3 B8_3 B9_3 Cl9_3 -110.9(3) . . . . ?
B7_3 B8_3 B9_3 Cl9_3 -147.3(2) . . . . ?
B3_3 B8_3 B9_3 B4_3 37.7(2) . . . . ?
Cl8_3 B8_3 B9_3 B4_3 -110.1(3) . . . . ?
B12_3 B8_3 B9_3 B4_3 137.4(2) . . . . ?
B7_3 B8_3 B9_3 B4_3 101.0(2) . . . . ?
B3_3 B8_3 B9_3 B5_3 0.0(3) . . . . ?
Cl8_3 B8_3 B9_3 B5_3 -147.8(2) . . . . ?
B4_3 B8_3 B9_3 B5_3 -37.7(2) . . . . ?
B12_3 B8_3 B9_3 B5_3 99.7(2) . . . . ?
B7_3 B8_3 B9_3 B5_3 63.3(3) . . . . ?
B3_3 B8_3 B9_3 B12_3 -99.7(3) . . . . ?
Cl8_3 B8_3 B9_3 B12_3 112.5(3) . . . . ?
B4_3 B8_3 B9_3 B12_3 -137.4(2) . . . . ?
B7_3 B8_3 B9_3 B12_3 -36.4(2) . . . . ?
B3_3 B8_3 B9_3 B10_3 -62.9(3) . . . . ?
Cl8_3 B8_3 B9_3 B10_3 149.4(2) . . . . ?
B4_3 B8_3 B9_3 B10_3 -100.5(2) . . . . ?
B12_3 B8_3 B9_3 B10_3 36.8(2) . . . . ?
B7_3 B8_3 B9_3 B10_3 0.4(3) . . . . ?
C1_3 B6_3 B10_3 Cl10_3 -149.4(2) . . . . ?
Cl6_3 B6_3 B10_3 Cl10_3 -1.6(4) . . . . ?
B11_3 B6_3 B10_3 Cl10_3 111.3(3) . . . . ?
B5_3 B6_3 B10_3 Cl10_3 -110.0(3) . . . . ?
B2_3 B6_3 B10_3 Cl10_3 149.0(2) . . . . ?
C1_3 B6_3 B10_3 B5_3 -39.4(2) . . . . ?
Cl6_3 B6_3 B10_3 B5_3 108.4(3) . . . . ?
B11_3 B6_3 B10_3 B5_3 -138.7(2) . . . . ?
B2_3 B6_3 B10_3 B5_3 -101.0(3) . . . . ?
C1_3 B6_3 B10_3 B12_3 61.1(3) . . . . ?
Cl6_3 B6_3 B10_3 B12_3 -151.1(2) . . . . ?
B11_3 B6_3 B10_3 B12_3 -38.2(2) . . . . ?
B5_3 B6_3 B10_3 B12_3 100.5(2) . . . . ?
B2_3 B6_3 B10_3 B12_3 -0.5(3) . . . . ?
C1_3 B6_3 B10_3 B11_3 99.3(2) . . . . ?
Cl6_3 B6_3 B10_3 B11_3 -112.9(3) . . . . ?
B5_3 B6_3 B10_3 B11_3 138.7(2) . . . . ?
B2_3 B6_3 B10_3 B11_3 37.7(2) . . . . ?
C1_3 B6_3 B10_3 B9_3 -1.9(3) . . . . ?
Cl6_3 B6_3 B10_3 B9_3 145.9(2) . . . . ?
B11_3 B6_3 B10_3 B9_3 -101.2(2) . . . . ?
B5_3 B6_3 B10_3 B9_3 37.5(2) . . . . ?
B2_3 B6_3 B10_3 B9_3 -63.4(3) . . . . ?
C1_3 B5_3 B10_3 Cl10_3 149.9(2) . . . . ?
Cl5_3 B5_3 B10_3 Cl10_3 3.3(4) . . . . ?
B9_3 B5_3 B10_3 Cl10_3 -111.6(3) . . . . ?
B6_3 B5_3 B10_3 Cl10_3 110.7(3) . . . . ?
B4_3 B5_3 B10_3 Cl10_3 -149.1(2) . . . . ?
C1_3 B5_3 B10_3 B6_3 39.2(2) . . . . ?
Cl5_3 B5_3 B10_3 B6_3 -107.4(3) . . . . ?
B9_3 B5_3 B10_3 B6_3 137.7(2) . . . . ?
B4_3 B5_3 B10_3 B6_3 100.2(3) . . . . ?
C1_3 B5_3 B10_3 B12_3 -61.1(3) . . . . ?
Cl5_3 B5_3 B10_3 B12_3 152.3(2) . . . . ?
B9_3 B5_3 B10_3 B12_3 37.4(2) . . . . ?
B6_3 B5_3 B10_3 B12_3 -100.3(2) . . . . ?
B4_3 B5_3 B10_3 B12_3 -0.1(3) . . . . ?
C1_3 B5_3 B10_3 B11_3 2.3(3) . . . . ?
Cl5_3 B5_3 B10_3 B11_3 -144.3(2) . . . . ?
B9_3 B5_3 B10_3 B11_3 100.8(2) . . . . ?
B6_3 B5_3 B10_3 B11_3 -36.9(2) . . . . ?
B4_3 B5_3 B10_3 B11_3 63.3(3) . . . . ?
C1_3 B5_3 B10_3 B9_3 -98.5(2) . . . . ?
Cl5_3 B5_3 B10_3 B9_3 114.9(3) . . . . ?
B6_3 B5_3 B10_3 B9_3 -137.7(2) . . . . ?
B4_3 B5_3 B10_3 B9_3 -37.5(2) . . . . ?
Cl9_3 B9_3 B10_3 Cl10_3 -2.6(4) . . . . ?
B4_3 B9_3 B10_3 Cl10_3 147.0(2) . . . . ?
B5_3 B9_3 B10_3 Cl10_3 109.2(3) . . . . ?
B8_3 B9_3 B10_3 Cl10_3 -149.8(2) . . . . ?
B12_3 B9_3 B10_3 Cl10_3 -113.0(3) . . . . ?
Cl9_3 B9_3 B10_3 B6_3 -149.7(2) . . . . ?
B4_3 B9_3 B10_3 B6_3 -0.1(3) . . . . ?
B5_3 B9_3 B10_3 B6_3 -37.9(2) . . . . ?
B8_3 B9_3 B10_3 B6_3 63.1(3) . . . . ?
B12_3 B9_3 B10_3 B6_3 99.9(2) . . . . ?
Cl9_3 B9_3 B10_3 B5_3 -111.8(3) . . . . ?
B4_3 B9_3 B10_3 B5_3 37.8(2) . . . . ?
B8_3 B9_3 B10_3 B5_3 101.0(3) . . . . ?
B12_3 B9_3 B10_3 B5_3 137.8(2) . . . . ?
Cl9_3 B9_3 B10_3 B12_3 110.4(3) . . . . ?
B4_3 B9_3 B10_3 B12_3 -100.0(2) . . . . ?
B5_3 B9_3 B10_3 B12_3 -137.8(2) . . . . ?
B8_3 B9_3 B10_3 B12_3 -36.8(2) . . . . ?
Cl9_3 B9_3 B10_3 B11_3 147.1(2) . . . . ?
B4_3 B9_3 B10_3 B11_3 -63.2(3) . . . . ?
B5_3 B9_3 B10_3 B11_3 -101.0(2) . . . . ?
B8_3 B9_3 B10_3 B11_3 -0.1(3) . . . . ?
B12_3 B9_3 B10_3 B11_3 36.8(2) . . . . ?
C1_3 B2_3 B11_3 Cl11_3 -147.8(2) . . . . ?
Cl2_3 B2_3 B11_3 Cl11_3 -3.0(4) . . . . ?
B7_3 B2_3 B11_3 Cl11_3 113.0(3) . . . . ?
B6_3 B2_3 B11_3 Cl11_3 -109.2(3) . . . . ?
B3_3 B2_3 B11_3 Cl11_3 150.5(2) . . . . ?
C1_3 B2_3 B11_3 B6_3 -38.6(2) . . . . ?
Cl2_3 B2_3 B11_3 B6_3 106.1(3) . . . . ?
B7_3 B2_3 B11_3 B6_3 -137.8(2) . . . . ?
B3_3 B2_3 B11_3 B6_3 -100.3(2) . . . . ?
C1_3 B2_3 B11_3 B12_3 61.5(3) . . . . ?
Cl2_3 B2_3 B11_3 B12_3 -153.7(2) . . . . ?
B7_3 B2_3 B11_3 B12_3 -37.6(2) . . . . ?
B6_3 B2_3 B11_3 B12_3 100.1(2) . . . . ?
B3_3 B2_3 B11_3 B12_3 -0.1(3) . . . . ?
C1_3 B2_3 B11_3 B10_3 -1.3(3) . . . . ?
Cl2_3 B2_3 B11_3 B10_3 143.5(2) . . . . ?
B7_3 B2_3 B11_3 B10_3 -100.5(2) . . . . ?
B6_3 B2_3 B11_3 B10_3 37.3(2) . . . . ?
B3_3 B2_3 B11_3 B10_3 -63.0(3) . . . . ?
C1_3 B2_3 B11_3 B7_3 99.1(2) . . . . ?
Cl2_3 B2_3 B11_3 B7_3 -116.1(3) . . . . ?
B6_3 B2_3 B11_3 B7_3 137.8(2) . . . . ?
B3_3 B2_3 B11_3 B7_3 37.5(2) . . . . ?
C1_3 B6_3 B11_3 B2_3 39.2(2) . . . . ?
B10_3 B6_3 B11_3 B2_3 137.8(2) . . . . ?
Cl6_3 B6_3 B11_3 B2_3 -107.3(3) . . . . ?
B5_3 B6_3 B11_3 B2_3 100.6(2) . . . . ?
C1_3 B6_3 B11_3 Cl11_3 149.8(2) . . . . ?
B10_3 B6_3 B11_3 Cl11_3 -111.6(3) . . . . ?
Cl6_3 B6_3 B11_3 Cl11_3 3.3(4) . . . . ?
B5_3 B6_3 B11_3 Cl11_3 -148.7(2) . . . . ?
B2_3 B6_3 B11_3 Cl11_3 110.6(3) . . . . ?
C1_3 B6_3 B11_3 B12_3 -60.6(3) . . . . ?
B10_3 B6_3 B11_3 B12_3 38.0(2) . . . . ?
Cl6_3 B6_3 B11_3 B12_3 152.9(2) . . . . ?
B5_3 B6_3 B11_3 B12_3 0.9(3) . . . . ?
B2_3 B6_3 B11_3 B12_3 -99.8(2) . . . . ?
C1_3 B6_3 B11_3 B10_3 -98.6(2) . . . . ?
Cl6_3 B6_3 B11_3 B10_3 114.9(3) . . . . ?
B5_3 B6_3 B11_3 B10_3 -37.1(2) . . . . ?
B2_3 B6_3 B11_3 B10_3 -137.8(2) . . . . ?
C1_3 B6_3 B11_3 B7_3 1.7(3) . . . . ?
B10_3 B6_3 B11_3 B7_3 100.3(2) . . . . ?
Cl6_3 B6_3 B11_3 B7_3 -144.8(2) . . . . ?
B5_3 B6_3 B11_3 B7_3 63.2(3) . . . . ?
B2_3 B6_3 B11_3 B7_3 -37.5(2) . . . . ?
Cl10_3 B10_3 B11_3 B2_3 -147.7(2) . . . . ?
B6_3 B10_3 B11_3 B2_3 -37.8(2) . . . . ?
B5_3 B10_3 B11_3 B2_3 -0.6(3) . . . . ?
B12_3 B10_3 B11_3 B2_3 99.1(2) . . . . ?
B9_3 B10_3 B11_3 B2_3 62.5(3) . . . . ?
Cl10_3 B10_3 B11_3 Cl11_3 -1.7(4) . . . . ?
B6_3 B10_3 B11_3 Cl11_3 108.2(3) . . . . ?
B5_3 B10_3 B11_3 Cl11_3 145.4(2) . . . . ?
B12_3 B10_3 B11_3 Cl11_3 -114.8(3) . . . . ?
B9_3 B10_3 B11_3 Cl11_3 -151.5(2) . . . . ?
Cl10_3 B10_3 B11_3 B6_3 -109.9(3) . . . . ?
B5_3 B10_3 B11_3 B6_3 37.2(2) . . . . ?
B12_3 B10_3 B11_3 B6_3 137.0(2) . . . . ?
B9_3 B10_3 B11_3 B6_3 100.3(2) . . . . ?
Cl10_3 B10_3 B11_3 B12_3 113.1(3) . . . . ?
B6_3 B10_3 B11_3 B12_3 -137.0(2) . . . . ?
B5_3 B10_3 B11_3 B12_3 -99.8(2) . . . . ?
B9_3 B10_3 B11_3 B12_3 -36.7(2) . . . . ?
Cl10_3 B10_3 B11_3 B7_3 149.5(2) . . . . ?
B6_3 B10_3 B11_3 B7_3 -100.6(2) . . . . ?
B5_3 B10_3 B11_3 B7_3 -63.4(3) . . . . ?
B12_3 B10_3 B11_3 B7_3 36.4(2) . . . . ?
B9_3 B10_3 B11_3 B7_3 -0.3(3) . . . . ?
Cl7_3 B7_3 B11_3 B2_3 109.9(3) . . . . ?
B12_3 B7_3 B11_3 B2_3 -137.0(2) . . . . ?
B3_3 B7_3 B11_3 B2_3 -37.6(2) . . . . ?
B8_3 B7_3 B11_3 B2_3 -99.8(3) . . . . ?
Cl7_3 B7_3 B11_3 Cl11_3 1.0(4) . . . . ?
B2_3 B7_3 B11_3 Cl11_3 -108.9(3) . . . . ?
B12_3 B7_3 B11_3 Cl11_3 114.1(3) . . . . ?
B3_3 B7_3 B11_3 Cl11_3 -146.5(2) . . . . ?
B8_3 B7_3 B11_3 Cl11_3 151.3(2) . . . . ?
Cl7_3 B7_3 B11_3 B6_3 147.7(2) . . . . ?
B2_3 B7_3 B11_3 B6_3 37.9(2) . . . . ?
B12_3 B7_3 B11_3 B6_3 -99.2(2) . . . . ?
B3_3 B7_3 B11_3 B6_3 0.2(3) . . . . ?
B8_3 B7_3 B11_3 B6_3 -62.0(3) . . . . ?
Cl7_3 B7_3 B11_3 B12_3 -113.1(3) . . . . ?
B2_3 B7_3 B11_3 B12_3 137.0(2) . . . . ?
B3_3 B7_3 B11_3 B12_3 99.4(2) . . . . ?
B8_3 B7_3 B11_3 B12_3 37.2(2) . . . . ?
Cl7_3 B7_3 B11_3 B10_3 -149.7(2) . . . . ?
B2_3 B7_3 B11_3 B10_3 100.4(2) . . . . ?
B12_3 B7_3 B11_3 B10_3 -36.6(2) . . . . ?
B3_3 B7_3 B11_3 B10_3 62.8(3) . . . . ?
B8_3 B7_3 B11_3 B10_3 0.6(3) . . . . ?
Cl7_3 B7_3 B12_3 O1_4 -8.5(4) . . . . ?
B2_3 B7_3 B12_3 O1_4 -156.5(3) . . . . ?
B3_3 B7_3 B12_3 O1_4 139.9(3) . . . . ?
B11_3 B7_3 B12_3 O1_4 -118.6(3) . . . . ?
B8_3 B7_3 B12_3 O1_4 103.1(3) . . . . ?
Cl7_3 B7_3 B12_3 B8_3 -111.6(3) . . . . ?
B2_3 B7_3 B12_3 B8_3 100.4(3) . . . . ?
B3_3 B7_3 B12_3 B8_3 36.8(2) . . . . ?
B11_3 B7_3 B12_3 B8_3 138.3(2) . . . . ?
Cl7_3 B7_3 B12_3 B9_3 -148.5(2) . . . . ?
B2_3 B7_3 B12_3 B9_3 63.4(3) . . . . ?
B3_3 B7_3 B12_3 B9_3 -0.1(3) . . . . ?
B11_3 B7_3 B12_3 B9_3 101.3(2) . . . . ?
B8_3 B7_3 B12_3 B9_3 -37.0(2) . . . . ?
Cl7_3 B7_3 B12_3 B10_3 147.2(2) . . . . ?
B2_3 B7_3 B12_3 B10_3 -0.8(3) . . . . ?
B3_3 B7_3 B12_3 B10_3 -64.4(3) . . . . ?
B11_3 B7_3 B12_3 B10_3 37.1(2) . . . . ?
B8_3 B7_3 B12_3 B10_3 -101.2(2) . . . . ?
Cl7_3 B7_3 B12_3 B11_3 110.1(3) . . . . ?
B2_3 B7_3 B12_3 B11_3 -37.9(2) . . . . ?
B3_3 B7_3 B12_3 B11_3 -101.5(2) . . . . ?
B8_3 B7_3 B12_3 B11_3 -138.3(2) . . . . ?
B3_3 B8_3 B12_3 O1_4 -150.0(3) . . . . ?
Cl8_3 B8_3 B12_3 O1_4 -1.3(4) . . . . ?
B4_3 B8_3 B12_3 O1_4 146.2(2) . . . . ?
B9_3 B8_3 B12_3 O1_4 108.5(3) . . . . ?
B7_3 B8_3 B12_3 O1_4 -112.6(3) . . . . ?
B3_3 B8_3 B12_3 B7_3 -37.4(2) . . . . ?
Cl8_3 B8_3 B12_3 B7_3 111.3(3) . . . . ?
B4_3 B8_3 B12_3 B7_3 -101.2(2) . . . . ?
B9_3 B8_3 B12_3 B7_3 -138.9(2) . . . . ?
B3_3 B8_3 B12_3 B9_3 101.5(2) . . . . ?
Cl8_3 B8_3 B12_3 B9_3 -109.8(3) . . . . ?
B4_3 B8_3 B12_3 B9_3 37.8(2) . . . . ?
B7_3 B8_3 B12_3 B9_3 138.9(2) . . . . ?
B3_3 B8_3 B12_3 B10_3 64.4(3) . . . . ?
Cl8_3 B8_3 B12_3 B10_3 -146.9(2) . . . . ?
B4_3 B8_3 B12_3 B10_3 0.6(3) . . . . ?
B9_3 B8_3 B12_3 B10_3 -37.1(2) . . . . ?
B7_3 B8_3 B12_3 B10_3 101.8(2) . . . . ?
B3_3 B8_3 B12_3 B11_3 0.4(3) . . . . ?
Cl8_3 B8_3 B12_3 B11_3 149.1(2) . . . . ?
B4_3 B8_3 B12_3 B11_3 -63.4(3) . . . . ?
B9_3 B8_3 B12_3 B11_3 -101.1(2) . . . . ?
B7_3 B8_3 B12_3 B11_3 37.8(2) . . . . ?
Cl9_3 B9_3 B12_3 O1_4 5.7(4) . . . . ?
B4_3 B9_3 B12_3 O1_4 -141.9(3) . . . . ?
B5_3 B9_3 B12_3 O1_4 154.3(3) . . . . ?
B8_3 B9_3 B12_3 O1_4 -104.1(3) . . . . ?
B10_3 B9_3 B12_3 O1_4 117.1(3) . . . . ?
Cl9_3 B9_3 B12_3 B7_3 147.2(2) . . . . ?
B4_3 B9_3 B12_3 B7_3 -0.4(3) . . . . ?
B5_3 B9_3 B12_3 B7_3 -64.2(3) . . . . ?
B8_3 B9_3 B12_3 B7_3 37.4(2) . . . . ?
B10_3 B9_3 B12_3 B7_3 -101.4(2) . . . . ?
Cl9_3 B9_3 B12_3 B8_3 109.8(3) . . . . ?
B4_3 B9_3 B12_3 B8_3 -37.8(2) . . . . ?
B5_3 B9_3 B12_3 B8_3 -101.6(2) . . . . ?
B10_3 B9_3 B12_3 B8_3 -138.8(2) . . . . ?
Cl9_3 B9_3 B12_3 B10_3 -111.4(3) . . . . ?
B4_3 B9_3 B12_3 B10_3 101.0(2) . . . . ?
B5_3 B9_3 B12_3 B10_3 37.2(2) . . . . ?
B8_3 B9_3 B12_3 B10_3 138.8(2) . . . . ?
Cl9_3 B9_3 B12_3 B11_3 -148.4(2) . . . . ?
B4_3 B9_3 B12_3 B11_3 64.0(3) . . . . ?
B5_3 B9_3 B12_3 B11_3 0.2(3) . . . . ?
B8_3 B9_3 B12_3 B11_3 101.8(2) . . . . ?
B10_3 B9_3 B12_3 B11_3 -37.0(2) . . . . ?
Cl10_3 B10_3 B12_3 O1_4 6.5(4) . . . . ?
B6_3 B10_3 B12_3 O1_4 155.1(3) . . . . ?
B5_3 B10_3 B12_3 O1_4 -141.4(3) . . . . ?
B11_3 B10_3 B12_3 O1_4 117.0(3) . . . . ?
B9_3 B10_3 B12_3 O1_4 -104.1(3) . . . . ?
Cl10_3 B10_3 B12_3 B7_3 -147.8(2) . . . . ?
B6_3 B10_3 B12_3 B7_3 0.8(3) . . . . ?
B5_3 B10_3 B12_3 B7_3 64.4(3) . . . . ?
B11_3 B10_3 B12_3 B7_3 -37.3(2) . . . . ?
B9_3 B10_3 B12_3 B7_3 101.7(2) . . . . ?
Cl10_3 B10_3 B12_3 B8_3 147.5(2) . . . . ?
B6_3 B10_3 B12_3 B8_3 -63.9(3) . . . . ?
B5_3 B10_3 B12_3 B8_3 -0.4(3) . . . . ?
B11_3 B10_3 B12_3 B8_3 -102.0(2) . . . . ?
B9_3 B10_3 B12_3 B8_3 37.0(2) . . . . ?
Cl10_3 B10_3 B12_3 B9_3 110.6(3) . . . . ?
B6_3 B10_3 B12_3 B9_3 -100.9(2) . . . . ?
B5_3 B10_3 B12_3 B9_3 -37.3(2) . . . . ?
B11_3 B10_3 B12_3 B9_3 -139.0(2) . . . . ?
Cl10_3 B10_3 B12_3 B11_3 -110.5(3) . . . . ?
B6_3 B10_3 B12_3 B11_3 38.1(2) . . . . ?
B5_3 B10_3 B12_3 B11_3 101.6(2) . . . . ?
B9_3 B10_3 B12_3 B11_3 139.0(2) . . . . ?
B2_3 B11_3 B12_3 O1_4 145.3(3) . . . . ?
Cl11_3 B11_3 B12_3 O1_4 -3.7(5) . . . . ?
B6_3 B11_3 B12_3 O1_4 -151.3(3) . . . . ?
B10_3 B11_3 B12_3 O1_4 -113.6(3) . . . . ?
B7_3 B11_3 B12_3 O1_4 107.6(3) . . . . ?
B2_3 B11_3 B12_3 B7_3 37.8(2) . . . . ?
Cl11_3 B11_3 B12_3 B7_3 -111.3(3) . . . . ?
B6_3 B11_3 B12_3 B7_3 101.1(2) . . . . ?
B10_3 B11_3 B12_3 B7_3 138.9(2) . . . . ?
B2_3 B11_3 B12_3 B8_3 -0.2(3) . . . . ?
Cl11_3 B11_3 B12_3 B8_3 -149.2(2) . . . . ?
B6_3 B11_3 B12_3 B8_3 63.1(3) . . . . ?
B10_3 B11_3 B12_3 B8_3 100.9(2) . . . . ?
B7_3 B11_3 B12_3 B8_3 -38.0(2) . . . . ?
B2_3 B11_3 B12_3 B9_3 -64.0(3) . . . . ?
Cl11_3 B11_3 B12_3 B9_3 146.9(2) . . . . ?
B6_3 B11_3 B12_3 B9_3 -0.7(3) . . . . ?
B10_3 B11_3 B12_3 B9_3 37.1(2) . . . . ?
B7_3 B11_3 B12_3 B9_3 -101.8(2) . . . . ?
B2_3 B11_3 B12_3 B10_3 -101.1(2) . . . . ?
Cl11_3 B11_3 B12_3 B10_3 109.9(3) . . . . ?
B6_3 B11_3 B12_3 B10_3 -37.8(2) . . . . ?
B7_3 B11_3 B12_3 B10_3 -138.9(2) . . . . ?
B7_3 B12_3 O1_4 S1_4 60.4(5) . . . . ?
B8_3 B12_3 O1_4 S1_4 129.9(3) . . . . ?
B9_3 B12_3 O1_4 S1_4 -162.6(3) . . . . ?
B10_3 B12_3 O1_4 S1_4 -91.1(4) . . . . ?
B11_3 B12_3 O1_4 S1_4 -14.1(5) . . . . ?
B12_3 O1_4 S1_4 O3_4 -72.7(5) . . . . ?
B12_3 O1_4 S1_4 O2_4 64.3(7) . . . . ?
B12_3 O1_4 S1_4 C1_4 175.5(4) . . . . ?
O3_4 S1_4 C1_4 F2_4 -58.7(9) . . . . ?
O2_4 S1_4 C1_4 F2_4 170.9(10) . . . . ?
O1_4 S1_4 C1_4 F2_4 56.1(9) . . . . ?
O3_4 S1_4 C1_4 F1_4 65.6(9) . . . . ?
O2_4 S1_4 C1_4 F1_4 -64.8(10) . . . . ?
O1_4 S1_4 C1_4 F1_4 -179.6(8) . . . . ?
O3_4 S1_4 C1_4 F3_4 -177.4(5) . . . . ?
O2_4 S1_4 C1_4 F3_4 52.2(8) . . . . ?
O1_4 S1_4 C1_4 F3_4 -62.6(5) . . . . ?
O2_5 S1_5 C1_5 F2_5 -168.3(12) . . . . ?
O3_5 S1_5 C1_5 F2_5 59.8(11) . . . . ?
O2_5 S1_5 C1_5 F1_5 67.0(15) . . . . ?
O3_5 S1_5 C1_5 F1_5 -64.9(14) . . . . ?
O2_5 S1_5 C1_5 F3_5 -50.8(11) . . . . ?
O3_5 S1_5 C1_5 F3_5 177.3(8) . . . . ?
C30_6 P1_6 O1_6 C2_6 -128.3(2) . . . . ?
C34_6 P1_6 O1_6 C2_6 120.2(2) . . . . ?
Pd1_6 P1_6 O1_6 C2_6 -3.83(19) . . . . ?
C61_6 P2_6 O2_6 C6_6 -123.5(2) . . . . ?
C58_6 P2_6 O2_6 C6_6 125.1(2) . . . . ?
Pd1_6 P2_6 O2_6 C6_6 -0.1(2) . . . . ?
P1_6 O1_6 C2_6 C3_6 -178.1(2) . . . . ?
P1_6 O1_6 C2_6 C1_6 3.3(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.5(4) . . . . ?
Pd1_6 C1_6 C2_6 C3_6 -179.2(2) . . . . ?
C6_6 C1_6 C2_6 O1_6 178.1(2) . . . . ?
Pd1_6 C1_6 C2_6 O1_6 -0.6(3) . . . . ?
O1_6 C2_6 C3_6 C4_6 -178.3(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.3(4) . . . . ?
C2_6 C3_6 C4_6 F1_6 179.6(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.1(5) . . . . ?
F1_6 C4_6 C5_6 C6_6 -179.8(3) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.3(5) . . . . ?
C4_6 C5_6 C6_6 O2_6 179.9(3) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0(4) . . . . ?
P2_6 O2_6 C6_6 C5_6 -179.3(2) . . . . ?
P2_6 O2_6 C6_6 C1_6 0.6(3) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.3(4) . . . . ?
Pd1_6 C1_6 C6_6 C5_6 179.0(2) . . . . ?
C2_6 C1_6 C6_6 O2_6 -179.6(2) . . . . ?
Pd1_6 C1_6 C6_6 O2_6 -0.9(4) . . . . ?
O2_6 P2_6 C58_6 C59_6 -72.0(3) . . . . ?
C61_6 P2_6 C58_6 C59_6 -179.8(3) . . . . ?
Pd1_6 P2_6 C58_6 C59_6 42.4(3) . . . . ?
O2_6 P2_6 C58_6 C60_6 54.2(3) . . . . ?
C61_6 P2_6 C58_6 C60_6 -53.6(3) . . . . ?
Pd1_6 P2_6 C58_6 C60_6 168.6(2) . . . . ?
O2_6 P2_6 C61_6 C62_6 -165.6(2) . . . . ?
C58_6 P2_6 C61_6 C62_6 -58.0(3) . . . . ?
Pd1_6 P2_6 C61_6 C62_6 80.7(2) . . . . ?
O2_6 P2_6 C61_6 C63_6 70.2(2) . . . . ?
C58_6 P2_6 C61_6 C63_6 177.8(2) . . . . ?
Pd1_6 P2_6 C61_6 C63_6 -43.5(3) . . . . ?
O1_6 P1_6 C34_6 C39_6 -65.2(2) . . . . ?
C30_6 P1_6 C34_6 C39_6 -173.0(2) . . . . ?
Pd1_6 P1_6 C34_6 C39_6 48.1(2) . . . . ?
O1_6 P1_6 C34_6 C35_6 58.5(2) . . . . ?
C30_6 P1_6 C34_6 C35_6 -49.3(3) . . . . ?
Pd1_6 P1_6 C34_6 C35_6 171.80(17) . . . . ?
O1_6 P1_6 C30_6 C31_6 -171.0(2) . . . . ?
C34_6 P1_6 C30_6 C31_6 -64.5(3) . . . . ?
Pd1_6 P1_6 C30_6 C31_6 74.6(3) . . . . ?
O1_6 P1_6 C30_6 C32_6 65.6(3) . . . . ?
C34_6 P1_6 C30_6 C32_6 172.1(3) . . . . ?
Pd1_6 P1_6 C30_6 C32_6 -48.8(3) . . . . ?
C10_7 P1_7 O1_7 C2_7 -139.10(19) . . . . ?
C7_7 P1_7 O1_7 C2_7 109.58(19) . . . . ?
Pd1_7 P1_7 O1_7 C2_7 -8.46(18) . . . . ?
C16_7 P2_7 O2_7 C6_7 131.5(2) . . . . ?
C13_7 P2_7 O2_7 C6_7 -117.1(2) . . . . ?
Pd1_7 P2_7 O2_7 C6_7 7.5(2) . . . . ?
P1_7 O1_7 C2_7 C3_7 -173.6(2) . . . . ?
P1_7 O1_7 C2_7 C1_7 7.2(3) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.7(4) . . . . ?
Pd1_7 C1_7 C2_7 C3_7 179.4(2) . . . . ?
C6_7 C1_7 C2_7 O1_7 178.5(2) . . . . ?
Pd1_7 C1_7 C2_7 O1_7 -1.4(3) . . . . ?
O1_7 C2_7 C3_7 C4_7 -179.6(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.5(4) . . . . ?
C2_7 C3_7 C4_7 F1_7 -178.1(2) . . . . ?
C2_7 C3_7 C4_7 C5_7 1.3(4) . . . . ?
F1_7 C4_7 C5_7 C6_7 178.6(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.8(4) . . . . ?
C4_7 C5_7 C6_7 O2_7 179.9(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.5(4) . . . . ?
P2_7 O2_7 C6_7 C5_7 173.5(2) . . . . ?
P2_7 O2_7 C6_7 C1_7 -6.1(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.2(4) . . . . ?
Pd1_7 C1_7 C6_7 C5_7 -178.9(2) . . . . ?
C2_7 C1_7 C6_7 O2_7 -179.2(2) . . . . ?
Pd1_7 C1_7 C6_7 O2_7 0.7(4) . . . . ?
O1_7 P1_7 C7_7 C9_7 -160.5(2) . . . . ?
C10_7 P1_7 C7_7 C9_7 94.8(2) . . . . ?
Pd1_7 P1_7 C7_7 C9_7 -48.3(2) . . . . ?
O1_7 P1_7 C7_7 C8_7 -38.6(2) . . . . ?
C10_7 P1_7 C7_7 C8_7 -143.3(2) . . . . ?
Pd1_7 P1_7 C7_7 C8_7 73.6(2) . . . . ?
O1_7 P1_7 C10_7 C11_7 -170.1(2) . . . . ?
C7_7 P1_7 C10_7 C11_7 -62.2(3) . . . . ?
Pd1_7 P1_7 C10_7 C11_7 74.7(3) . . . . ?
O1_7 P1_7 C10_7 C12_7 64.9(2) . . . . ?
C7_7 P1_7 C10_7 C12_7 172.9(2) . . . . ?
Pd1_7 P1_7 C10_7 C12_7 -50.2(3) . . . . ?
O2_7 P2_7 C13_7 C14_7 65.1(2) . . . . ?
C16_7 P2_7 C13_7 C14_7 172.4(2) . . . . ?
Pd1_7 P2_7 C13_7 C14_7 -49.2(2) . . . . ?
O2_7 P2_7 C13_7 C15_7 -59.3(2) . . . . ?
C16_7 P2_7 C13_7 C15_7 48.0(3) . . . . ?
Pd1_7 P2_7 C13_7 C15_7 -173.67(17) . . . . ?
O2_7 P2_7 C16_7 C18_7 164.0(2) . . . . ?
C13_7 P2_7 C16_7 C18_7 56.6(3) . . . . ?
Pd1_7 P2_7 C16_7 C18_7 -82.0(2) . . . . ?
O2_7 P2_7 C16_7 C17_7 -73.8(3) . . . . ?
C13_7 P2_7 C16_7 C17_7 178.8(2) . . . . ?
Pd1_7 P2_7 C16_7 C17_7 40.2(3) . . . . ?
C7_9 P1_9 O1_9 C2_9 135.7(2) . . . . ?
C10_9 P1_9 O1_9 C2_9 -111.9(2) . . . . ?
Pd1_9 P1_9 O1_9 C2_9 10.6(2) . . . . ?
C16_9 P2_9 O2_9 C6_9 134.1(2) . . . . ?
C13_9 P2_9 O2_9 C6_9 -114.4(2) . . . . ?
Pd1_9 P2_9 O2_9 C6_9 9.7(2) . . . . ?
P1_9 O1_9 C2_9 C3_9 171.2(2) . . . . ?
P1_9 O1_9 C2_9 C1_9 -8.2(3) . . . . ?
C6_9 C1_9 C2_9 C3_9 -0.4(4) . . . . ?
Pd1_9 C1_9 C2_9 C3_9 -179.0(2) . . . . ?
C6_9 C1_9 C2_9 O1_9 178.9(2) . . . . ?
Pd1_9 C1_9 C2_9 O1_9 0.3(4) . . . . ?
O1_9 C2_9 C3_9 C4_9 -179.6(3) . . . . ?
C1_9 C2_9 C3_9 C4_9 -0.3(4) . . . . ?
C2_9 C3_9 C4_9 F1_9 179.8(3) . . . . ?
C2_9 C3_9 C4_9 C5_9 0.4(5) . . . . ?
F1_9 C4_9 C5_9 C6_9 -179.2(3) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.2(5) . . . . ?
P2_9 O2_9 C6_9 C5_9 172.7(2) . . . . ?
P2_9 O2_9 C6_9 C1_9 -7.1(3) . . . . ?
C4_9 C5_9 C6_9 O2_9 179.2(3) . . . . ?
C4_9 C5_9 C6_9 C1_9 -1.0(4) . . . . ?
C2_9 C1_9 C6_9 O2_9 -179.1(2) . . . . ?
Pd1_9 C1_9 C6_9 O2_9 -0.4(4) . . . . ?
C2_9 C1_9 C6_9 C5_9 1.1(4) . . . . ?
Pd1_9 C1_9 C6_9 C5_9 179.7(2) . . . . ?
O1_9 P1_9 C7_9 C8_9 -71.1(3) . . . . ?
C10_9 P1_9 C7_9 C8_9 -179.2(3) . . . . ?
Pd1_9 P1_9 C7_9 C8_9 43.3(3) . . . . ?
O1_9 P1_9 C7_9 C9_9 166.0(3) . . . . ?
C10_9 P1_9 C7_9 C9_9 57.9(3) . . . . ?
Pd1_9 P1_9 C7_9 C9_9 -79.6(3) . . . . ?
O1_9 P1_9 C10_9 C11_9 63.3(3) . . . . ?
C7_9 P1_9 C10_9 C11_9 170.9(3) . . . . ?
Pd1_9 P1_9 C10_9 C11_9 -50.4(3) . . . . ?
O1_9 P1_9 C10_9 C12_9 -61.8(3) . . . . ?
C7_9 P1_9 C10_9 C12_9 45.8(3) . . . . ?
Pd1_9 P1_9 C10_9 C12_9 -175.5(3) . . . . ?
O2_9 P2_9 C13_9 C14_9 70.7(3) . . . . ?
C16_9 P2_9 C13_9 C14_9 177.7(3) . . . . ?
Pd1_9 P2_9 C13_9 C14_9 -42.3(3) . . . . ?
O2_9 P2_9 C13_9 C15_9 -53.0(3) . . . . ?
C16_9 P2_9 C13_9 C15_9 54.0(3) . . . . ?
Pd1_9 P2_9 C13_9 C15_9 -166.0(2) . . . . ?
O2_9 P2_9 C16_9 C18_9 168.4(3) . . . . ?
C13_9 P2_9 C16_9 C18_9 61.7(3) . . . . ?
Pd1_9 P2_9 C16_9 C18_9 -78.1(3) . . . . ?
O2_9 P2_9 C16_9 C17_9 -68.6(3) . . . . ?
C13_9 P2_9 C16_9 C17_9 -175.2(3) . . . . ?
Pd1_9 P2_9 C16_9 C17_9 44.9(3) . . . . ?
C10_10 P1_10 O1_10 C2_10 -115.4(2) . . . . ?
C7_10 P1_10 O1_10 C2_10 132.6(2) . . . . ?
Pd1_10 P1_10 O1_10 C2_10 5.7(2) . . . . ?
C16_10 P2_10 O2_10 C6_10 133.0(2) . . . . ?
C13_10 P2_10 O2_10 C6_10 -115.0(2) . . . . ?
Pd1_10 P2_10 O2_10 C6_10 6.6(2) . . . . ?
P1_10 O1_10 C2_10 C3_10 174.3(2) . . . . ?
P1_10 O1_10 C2_10 C1_10 -5.5(4) . . . . ?
C6_10 C1_10 C2_10 C3_10 -0.7(5) . . . . ?
Pd1_10 C1_10 C2_10 C3_10 -177.7(3) . . . . ?
C6_10 C1_10 C2_10 O1_10 179.0(3) . . . . ?
Pd1_10 C1_10 C2_10 O1_10 2.0(4) . . . . ?
O1_10 C2_10 C3_10 C4_10 -178.8(3) . . . . ?
C1_10 C2_10 C3_10 C4_10 1.0(5) . . . . ?
C2_10 C3_10 C4_10 F1_10 179.7(3) . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.8(5) . . . . ?
F1_10 C4_10 C5_10 C6_10 179.8(3) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.3(5) . . . . ?
C4_10 C5_10 C6_10 O2_10 179.9(3) . . . . ?
C4_10 C5_10 C6_10 C1_10 0.0(5) . . . . ?
P2_10 O2_10 C6_10 C5_10 176.7(2) . . . . ?
P2_10 O2_10 C6_10 C1_10 -3.4(4) . . . . ?
C2_10 C1_10 C6_10 C5_10 0.2(5) . . . . ?
Pd1_10 C1_10 C6_10 C5_10 177.2(2) . . . . ?
C2_10 C1_10 C6_10 O2_10 -179.7(3) . . . . ?
Pd1_10 C1_10 C6_10 O2_10 -2.6(4) . . . . ?
O1_10 P1_10 C7_10 C9_10 -64.2(3) . . . . ?
C10_10 P1_10 C7_10 C9_10 -171.5(2) . . . . ?
Pd1_10 P1_10 C7_10 C9_10 51.3(3) . . . . ?
O1_10 P1_10 C7_10 C8_10 60.8(3) . . . . ?
C10_10 P1_10 C7_10 C8_10 -46.5(3) . . . . ?
Pd1_10 P1_10 C7_10 C8_10 176.3(2) . . . . ?
O1_10 P1_10 C10_10 C12_10 -170.5(2) . . . . ?
C7_10 P1_10 C10_10 C12_10 -63.4(3) . . . . ?
Pd1_10 P1_10 C10_10 C12_10 76.4(2) . . . . ?
O1_10 P1_10 C10_10 C11_10 67.0(3) . . . . ?
C7_10 P1_10 C10_10 C11_10 174.1(2) . . . . ?
Pd1_10 P1_10 C10_10 C11_10 -46.1(3) . . . . ?
O2_10 P2_10 C13_10 C14_10 -172.9(2) . . . . ?
C16_10 P2_10 C13_10 C14_10 -65.7(3) . . . . ?
Pd1_10 P2_10 C13_10 C14_10 73.4(2) . . . . ?
O2_10 P2_10 C13_10 C15_10 64.0(2) . . . . ?
C16_10 P2_10 C13_10 C15_10 171.3(2) . . . . ?
Pd1_10 P2_10 C13_10 C15_10 -49.6(3) . . . . ?
O2_10 P2_10 C16_10 C18_10 -76.3(3) . . . . ?
C13_10 P2_10 C16_10 C18_10 176.1(3) . . . . ?
Pd1_10 P2_10 C16_10 C18_10 39.2(3) . . . . ?
O2_10 P2_10 C16_10 C17_10 48.6(3) . . . . ?
C13_10 P2_10 C16_10 C17_10 -59.0(3) . . . . ?
Pd1_10 P2_10 C16_10 C17_10 164.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3_6 H3_6 Cl8_3 0.95 2.91 3.745(4) 148.1 4_565
C5_6 H5_6 Cl8_1 0.95 2.89 3.666(4) 139.6 2_545
C60_6 H60B_6 Cl5_3 0.98 2.99 3.846(4) 147.1 1_455
C62_6 H62B_6 Cl11_3 0.98 2.85 3.768(5) 156.4 .
C35_6 H35A_6 F1_7 0.98 2.61 3.368(5) 134.4 3_665
C30_6 H30_6 F3_4 1.00 2.48 3.341(6) 143.7 4_565
C31_6 H31A_6 F1_7 0.98 2.51 3.317(5) 139.0 3_665
C31_6 H31B_6 Cl1_8 0.98 2.88 3.721(5) 144.9 .
C31_6 H31C_6 Cl11_1 0.98 2.70 3.631(4) 158.6 3_565
C3_7 H3_7 Cl4_1 0.95 2.85 3.600(4) 136.6 .
C7_7 H7_7 Cl3_1 1.00 2.80 3.644(4) 142.0 .
C12_7 H12C_7 Cl11_1 0.98 2.91 3.605(4) 129.0 3_565
C15_7 H15C_7 Cl7_1 0.98 2.93 3.694(5) 135.9 1_655
C16_7 H16_7 Cl6_1 1.00 2.95 3.693(4) 131.9 3_665
C9_9 H9B_9 O3_2 0.98 2.56 3.459(6) 151.7 3_566
C11_9 H11C_9 Cl4_3 0.98 2.86 3.552(4) 127.9 1_455
C12_9 H12B_9 Cl2_3 0.98 2.93 3.607(5) 127.2 3_666
C15_9 H15A_9 Cl8_3 0.98 2.85 3.719(4) 148.7 .
C15_9 H15C_9 Cl3_3 0.98 2.93 3.411(4) 111.6 3_766
C18_9 H18B_9 Cl1_11 0.98 2.85 3.721(5) 148.6 .
C8_10 H8C_10 Cl9_1 0.98 2.92 3.783(5) 146.8 3_666
C12_10 H12B_10 Cl4_1 0.98 2.96 3.898(5) 160.0 3_666
C17_10 H17B_10 Cl9_3 0.98 2.96 3.916(6) 164.9 1_455

_refine_diff_density_max         4.165
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_iPr3Si_CHB11Cl10OSO2CF3
_database_code_depnum_ccdc_archive 'CCDC 1060345'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H22 B11 Cl10 F3 O3 S Si, C6 H5 F'
_chemical_formula_sum            'C17 H27 B11 Cl10 F4 O3 S Si'
_chemical_formula_weight         888.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.327(2)
_cell_length_b                   20.080(5)
_cell_length_c                   20.281(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.518(3)
_cell_angle_gamma                90
_cell_volume                     3786.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44095
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8747
_reflns_number_gt                6965
_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       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_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)+(0.0381P)²+2.3965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8747
_refine_ls_number_parameters     586
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT331_iPr3Si_CHB11Cl10OSO2CF3 
;
PROBLEM: Small Average Phenyl    C-C Dist. C100 -C105     1.36 Ang.
RESPONSE: There appears to be additional, unmodeled rotational disorder in the
fluorobenzene solvent, based upon the appearance of the arene thermal
ellipsoids and the electron difference map. This leads to smaller apparent C-C
distances in this solvent moiety.
;
_vrf_PLAT395_iPr3Si_CHB11Cl10OSO2CF3 
;
PROBLEM: Deviating X-O-Y Angle from 120 Deg for    >O2_1 160.7 Deg.
RESPONSE: Si-O-S bond angles greater than 120 degrees have been reported by
Villinger et al. in their triflate-bridged trimethylsilylium cations, which
exhibit bond angles of approximately 132 Deg. and 135 Deg. Our system is
more sterically encumbered, and a greater deviation from VSEPR ideals is
expected.
;
# end Validation Reply Form

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
B12_1 B 0.8252(2) 0.30043(10) 0.12325(10) 0.0198(4) Uani 0.5349(16) 1 d D U P A
-1
S1_1 S 0.69840(9) 0.36198(4) 0.22774(4) 0.0232(3) Uani 0.5349(16) 1 d D . P A
-1
O1_1 O 0.7136(4) 0.3366(3) 0.1589(2) 0.0232(9) Uani 0.5349(16) 1 d D U P A -1
O2_1 O 0.607(2) 0.4215(5) 0.2149(10) 0.034(3) Uani 0.5349(16) 1 d D U P A -1
O3_1 O 0.8238(3) 0.36632(15) 0.26996(13) 0.0367(7) Uani 0.5349(16) 1 d D . P A
-1
C2_1 C 0.5708(12) 0.3042(5) 0.2626(5) 0.034(2) Uani 0.5349(16) 1 d D U P A -1
F1_1 F 0.5432(7) 0.3295(4) 0.3198(3) 0.0542(13) Uani 0.5349(16) 1 d D U P A -1
F2_1 F 0.6018(12) 0.2434(5) 0.2592(7) 0.056(2) Uani 0.5349(16) 1 d D U P A -1
F3_1 F 0.4544(3) 0.30085(16) 0.22397(16) 0.0618(9) Uani 0.5349(16) 1 d D . P A
-1
Si1_1 Si 0.5533(10) 0.5078(4) 0.2043(4) 0.0293(11) Uani 0.5349(16) 1 d D U P A
-1
C3_1 C 0.3979(10) 0.4995(5) 0.1412(4) 0.0335(18) Uani 0.5349(16) 1 d D U P A -1
H3_1 H 0.3420 0.4594 0.1533 0.040 Uiso 0.5349(16) 1 calc R U P A -1
C4_1 C 0.713(2) 0.5481(13) 0.1734(12) 0.0452(13) Uani 0.5349(16) 1 d D U P A -1
H4_1 H 0.7180 0.5316 0.1271 0.054 Uiso 0.5349(16) 1 calc R U P A -1
C5_1 C 0.4984(9) 0.5276(5) 0.2875(4) 0.042(2) Uani 0.5349(16) 1 d D U P A -1
H5_1 H 0.4724 0.5760 0.2866 0.051 Uiso 0.5349(16) 1 calc R U P A -1
C6_1 C 0.4438(19) 0.4881(9) 0.0714(6) 0.058(2) Uani 0.5349(16) 1 d D U P A -1
H6A_1 H 0.4951 0.5274 0.0571 0.087 Uiso 0.5349(16) 1 calc R U P A -1
H6B_1 H 0.3584 0.4803 0.0411 0.087 Uiso 0.5349(16) 1 calc R U P A -1
H6C_1 H 0.5072 0.4492 0.0714 0.087 Uiso 0.5349(16) 1 calc R U P A -1
C7_1 C 0.2957(12) 0.5602(6) 0.1424(6) 0.063(3) Uani 0.5349(16) 1 d D U P A -1
H7A_1 H 0.2682 0.5671 0.1876 0.094 Uiso 0.5349(16) 1 calc R U P A -1
H7B_1 H 0.2093 0.5519 0.1128 0.094 Uiso 0.5349(16) 1 calc R U P A -1
H7C_1 H 0.3448 0.6000 0.1276 0.094 Uiso 0.5349(16) 1 calc R U P A -1
C8_1 C 0.860(2) 0.533(3) 0.209(3) 0.076(3) Uani 0.5349(16) 1 d D U P A -1
H8A_1 H 0.8636 0.5506 0.2537 0.114 Uiso 0.5349(16) 1 calc R U P A -1
H8B_1 H 0.9349 0.5544 0.1846 0.114 Uiso 0.5349(16) 1 calc R U P A -1
H8C_1 H 0.8754 0.4849 0.2098 0.114 Uiso 0.5349(16) 1 calc R U P A -1
C9_1 C 0.688(5) 0.6237(14) 0.167(4) 0.068(2) Uani 0.5349(16) 1 d D U P A -1
H9A_1 H 0.6896 0.6434 0.2116 0.102 Uiso 0.5349(16) 1 calc R U P A -1
H9B_1 H 0.5941 0.6321 0.1435 0.102 Uiso 0.5349(16) 1 calc R U P A -1
H9C_1 H 0.7637 0.6439 0.1431 0.102 Uiso 0.5349(16) 1 calc R U P A -1
C10_1 C 0.6184(12) 0.5194(6) 0.3433(5) 0.066(3) Uani 0.5349(16) 1 d D U P A -1
H10A_1 H 0.6576 0.4742 0.3421 0.099 Uiso 0.5349(16) 1 calc R U P A -1
H10B_1 H 0.5792 0.5271 0.3860 0.099 Uiso 0.5349(16) 1 calc R U P A -1
H10C_1 H 0.6951 0.5517 0.3372 0.099 Uiso 0.5349(16) 1 calc R U P A -1
C11_1 C 0.3632(12) 0.4901(7) 0.3048(5) 0.062(3) Uani 0.5349(16) 1 d D U P A -1
H11A_1 H 0.3853 0.4425 0.3099 0.092 Uiso 0.5349(16) 1 calc R U P A -1
H11B_1 H 0.2868 0.4962 0.2693 0.092 Uiso 0.5349(16) 1 calc R U P A -1
H11C_1 H 0.3311 0.5075 0.3463 0.092 Uiso 0.5349(16) 1 calc R U P A -1
B12_2 B 0.8252(2) 0.30043(10) 0.12325(10) 0.0198(4) Uani 0.4651(16) 1 d D U P A
-2
S1_2 S 0.61088(11) 0.35277(5) 0.19238(5) 0.0235(3) Uani 0.4651(16) 1 d D . P A
-2
O1_2 O 0.7595(5) 0.3421(3) 0.1717(3) 0.0219(10) Uani 0.4651(16) 1 d D U P A -2
O2_2 O 0.614(3) 0.4208(5) 0.2211(12) 0.029(3) Uani 0.4651(16) 1 d D U P A -2
O3_2 O 0.4964(3) 0.33281(17) 0.14825(18) 0.0384(8) Uani 0.4651(16) 1 d D . P A
-2
C2_2 C 0.6118(14) 0.3064(6) 0.2710(6) 0.052(4) Uani 0.4651(16) 1 d D U P A -2
F1_2 F 0.4941(9) 0.3236(5) 0.2983(4) 0.094(3) Uani 0.4651(16) 1 d D U P A -2
F2_2 F 0.6388(15) 0.2452(6) 0.2718(9) 0.055(3) Uani 0.4651(16) 1 d D U P A -2
F3_2 F 0.7278(6) 0.3218(2) 0.30814(17) 0.0816(14) Uani 0.4651(16) 1 d D . P A
-2
Si1_2 Si 0.5669(11) 0.5084(5) 0.2162(4) 0.0261(10) Uani 0.4651(16) 1 d D U P A
-2
C3_2 C 0.3977(15) 0.5070(7) 0.1643(5) 0.047(3) Uani 0.4651(16) 1 d D U P A -2
H3_2 H 0.3362 0.4720 0.1829 0.056 Uiso 0.4651(16) 1 calc R U P A -2
C4_2 C 0.722(2) 0.5451(15) 0.1772(14) 0.0452(13) Uani 0.4651(16) 1 d D U P A -2
H4_2 H 0.7257 0.5237 0.1328 0.054 Uiso 0.4651(16) 1 calc R U P A -2
C5_2 C 0.5474(10) 0.5279(5) 0.3047(4) 0.033(2) Uani 0.4651(16) 1 d D U P A -2
H5_2 H 0.5424 0.5775 0.3083 0.040 Uiso 0.4651(16) 1 calc R U P A -2
C6_2 C 0.4168(19) 0.4870(10) 0.0918(6) 0.079(6) Uani 0.4651(16) 1 d D U P A -2
H6A_2 H 0.4717 0.5216 0.0708 0.118 Uiso 0.4651(16) 1 calc R U P A -2
H6B_2 H 0.3222 0.4822 0.0677 0.118 Uiso 0.4651(16) 1 calc R U P A -2
H6C_2 H 0.4688 0.4447 0.0911 0.118 Uiso 0.4651(16) 1 calc R U P A -2
C7_2 C 0.3128(17) 0.5730(7) 0.1654(8) 0.091(6) Uani 0.4651(16) 1 d D U P A -2
H7A_2 H 0.3207 0.5913 0.2104 0.136 Uiso 0.4651(16) 1 calc R U P A -2
H7B_2 H 0.2114 0.5647 0.1514 0.136 Uiso 0.4651(16) 1 calc R U P A -2
H7C_2 H 0.3525 0.6050 0.1352 0.136 Uiso 0.4651(16) 1 calc R U P A -2
C8_2 C 0.869(3) 0.535(4) 0.214(3) 0.076(3) Uani 0.4651(16) 1 d D U P A -2
H8A_2 H 0.8741 0.5589 0.2560 0.114 Uiso 0.4651(16) 1 calc R U P A -2
H8B_2 H 0.9445 0.5510 0.1870 0.114 Uiso 0.4651(16) 1 calc R U P A -2
H8C_2 H 0.8842 0.4870 0.2228 0.114 Uiso 0.4651(16) 1 calc R U P A -2
C9_2 C 0.694(6) 0.6199(17) 0.165(4) 0.068(2) Uani 0.4651(16) 1 d D U P A -2
H9A_2 H 0.6056 0.6254 0.1359 0.102 Uiso 0.4651(16) 1 calc R U P A -2
H9B_2 H 0.7749 0.6396 0.1439 0.102 Uiso 0.4651(16) 1 calc R U P A -2
H9C_2 H 0.6829 0.6423 0.2072 0.102 Uiso 0.4651(16) 1 calc R U P A -2
C10_2 C 0.6766(14) 0.5054(7) 0.3507(7) 0.065(3) Uani 0.4651(16) 1 d D U P A -2
H10A_2 H 0.7642 0.5266 0.3370 0.097 Uiso 0.4651(16) 1 calc R U P A -2
H10B_2 H 0.6865 0.4569 0.3481 0.097 Uiso 0.4651(16) 1 calc R U P A -2
H10C_2 H 0.6618 0.5183 0.3962 0.097 Uiso 0.4651(16) 1 calc R U P A -2
C11_2 C 0.4058(14) 0.5004(8) 0.3278(6) 0.067(4) Uani 0.4651(16) 1 d D U P A -2
H11A_2 H 0.3246 0.5179 0.2994 0.101 Uiso 0.4651(16) 1 calc R U P A -2
H11B_2 H 0.3961 0.5142 0.3736 0.101 Uiso 0.4651(16) 1 calc R U P A -2
H11C_2 H 0.4063 0.4517 0.3253 0.101 Uiso 0.4651(16) 1 calc R U P A -2
C1 C 1.0218(2) 0.21965(9) 0.02852(9) 0.0238(4) Uani 1 1 d . . . . .
H1 H 1.0813 0.1950 -0.0001 0.032(6) Uiso 1 1 calc R . . . .
B2 B 0.9191(2) 0.28327(11) -0.00615(11) 0.0255(4) Uani 1 1 d . . . . .
B3 B 0.8398(2) 0.20701(11) 0.01834(11) 0.0241(4) Uani 1 1 d . . . . .
B4 B 0.9450(2) 0.17577(11) 0.08914(11) 0.0244(4) Uani 1 1 d . . . . .
B5 B 1.0895(2) 0.23314(11) 0.10842(11) 0.0247(4) Uani 1 1 d . . . . .
B6 B 1.0732(2) 0.29948(11) 0.04952(11) 0.0255(4) Uani 1 1 d . . . . .
B7 B 0.7643(2) 0.28468(11) 0.03913(10) 0.0226(4) Uani 1 1 d . . . . .
B8 B 0.7801(2) 0.21748(11) 0.09854(11) 0.0227(4) Uani 1 1 d . . . . .
B9 B 0.9365(2) 0.23366(11) 0.15506(10) 0.0225(4) Uani 1 1 d . . . . .
B10 B 1.0158(2) 0.31070(11) 0.13021(11) 0.0235(4) Uani 1 1 d . . . . .
B11 B 0.9090(2) 0.34213(11) 0.05888(11) 0.0235(4) Uani 1 1 d . . . . .
Cl2 Cl 0.92117(6) 0.30283(3) -0.09090(2) 0.04023(14) Uani 1 1 d . . . . .
Cl3 Cl 0.76117(6) 0.15073(3) -0.04080(3) 0.04094(14) Uani 1 1 d . . . . .
Cl4 Cl 0.97115(6) 0.08966(3) 0.10025(3) 0.04034(14) Uani 1 1 d . . . . .
Cl5 Cl 1.26030(6) 0.20275(3) 0.13778(3) 0.04132(14) Uani 1 1 d . . . . .
Cl6 Cl 1.22782(6) 0.33596(3) 0.02046(3) 0.04304(14) Uani 1 1 d . . . . .
Cl7 Cl 0.59501(5) 0.31216(3) 0.00276(3) 0.03702(13) Uani 1 1 d . . . . .
Cl8 Cl 0.62718(6) 0.17443(3) 0.12266(3) 0.03686(13) Uani 1 1 d . . . . .
Cl9 Cl 0.94720(6) 0.20765(3) 0.23882(2) 0.03709(13) Uani 1 1 d . . . . .
Cl10 Cl 1.10797(5) 0.36519(3) 0.18822(3) 0.03647(13) Uani 1 1 d . . . . .
Cl11 Cl 0.88956(6) 0.42902(3) 0.04442(3) 0.03854(13) Uani 1 1 d . . . . .
C100 C 0.1995(4) 0.42891(15) 0.45811(16) 0.0636(8) Uani 1 1 d . . . . .
H100 H 0.1821 0.4690 0.4811 0.076 Uiso 1 1 calc R U . . .
C101 C 0.1082(3) 0.40918(16) 0.40749(18) 0.0644(9) Uani 1 1 d . . . . .
H101 H 0.0264 0.4359 0.3951 0.077 Uiso 0.456(6) 1 calc R U P B -3
F101 F -0.0099(5) 0.4404(3) 0.3797(3) 0.153(3) Uani 0.544(6) 1 d . . P B -4
C102 C 0.1291(4) 0.35221(18) 0.37332(14) 0.0643(9) Uani 1 1 d . . . . .
H102 H 0.0638 0.3387 0.3375 0.077 Uiso 1 1 calc R U . . .
C103 C 0.2492(4) 0.31482(15) 0.39288(18) 0.0696(10) Uani 1 1 d . . . . .
H103 H 0.2676 0.2748 0.3700 0.083 Uiso 0.544(6) 1 calc R U P B -4
F103 F 0.2788(8) 0.2646(3) 0.3582(3) 0.144(3) Uani 0.456(6) 1 d . . P B -3
C104 C 0.3424(3) 0.33475(17) 0.44501(18) 0.0638(9) Uani 1 1 d . . . . .
H104 H 0.4243 0.3086 0.4587 0.077 Uiso 1 1 calc R U . . .
C105 C 0.3158(4) 0.39162(17) 0.47616(15) 0.0624(8) Uani 1 1 d . . . . .
H105 H 0.3805 0.4060 0.5118 0.075 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
B12_1 O1_1 1.500(5) . ?
B12_1 B8 1.780(3) . ?
B12_1 B11 1.783(3) . ?
B12_1 B7 1.783(3) . ?
B12_1 B10 1.784(3) . ?
B12_1 B9 1.785(3) . ?
S1_1 O3_1 1.397(3) . ?
S1_1 O2_1 1.481(11) . ?
S1_1 O1_1 1.504(5) . ?
S1_1 C2_1 1.843(8) . ?
O2_1 Si1_1 1.810(8) . ?
C2_1 F2_1 1.258(9) . ?
C2_1 F3_1 1.290(13) . ?
C2_1 F1_1 1.309(10) . ?
Si1_1 C5_1 1.845(9) . ?
Si1_1 C4_1 1.850(9) . ?
Si1_1 C3_1 1.864(9) . ?
C3_1 C6_1 1.528(10) . ?
C3_1 C7_1 1.550(9) . ?
C4_1 C8_1 1.521(10) . ?
C4_1 C9_1 1.541(11) . ?
C5_1 C11_1 1.534(10) . ?
C5_1 C10_1 1.536(9) . ?
S1_2 O3_2 1.397(3) . ?
S1_2 O2_2 1.485(14) . ?
S1_2 O1_2 1.495(5) . ?
S1_2 C2_2 1.845(10) . ?
O2_2 Si1_2 1.814(9) . ?
C2_2 F2_2 1.254(10) . ?
C2_2 F3_2 1.306(16) . ?
C2_2 F1_2 1.314(11) . ?
Si1_2 C3_2 1.827(10) . ?
Si1_2 C4_2 1.859(10) . ?
Si1_2 C5_2 1.860(9) . ?
C3_2 C7_2 1.546(11) . ?
C3_2 C6_2 1.548(11) . ?
C4_2 C8_2 1.523(12) . ?
C4_2 C9_2 1.542(12) . ?
C5_2 C10_2 1.533(10) . ?
C5_2 C11_2 1.539(11) . ?
C1 B3 1.712(3) . ?
C1 B5 1.714(3) . ?
C1 B2 1.714(3) . ?
C1 B4 1.714(3) . ?
C1 B6 1.717(3) . ?
B2 Cl2 1.765(2) . ?
B2 B7 1.771(3) . ?
B2 B11 1.779(3) . ?
B2 B6 1.786(3) . ?
B2 B3 1.788(3) . ?
B3 Cl3 1.765(2) . ?
B3 B8 1.773(3) . ?
B3 B7 1.775(3) . ?
B3 B4 1.788(3) . ?
B4 Cl4 1.758(2) . ?
B4 B8 1.774(3) . ?
B4 B9 1.778(3) . ?
B4 B5 1.793(3) . ?
B5 Cl5 1.765(2) . ?
B5 B10 1.773(3) . ?
B5 B9 1.773(3) . ?
B5 B6 1.788(3) . ?
B6 Cl6 1.760(2) . ?
B6 B10 1.776(3) . ?
B6 B11 1.777(3) . ?
B7 Cl7 1.777(2) . ?
B7 B11 1.797(3) . ?
B7 B8 1.807(3) . ?
B8 Cl8 1.770(2) . ?
B8 B9 1.812(3) . ?
B9 Cl9 1.773(2) . ?
B9 B10 1.804(3) . ?
B10 Cl10 1.778(2) . ?
B10 B11 1.804(3) . ?
B11 Cl11 1.776(2) . ?
C100 C101 1.341(5) . ?
C100 C105 1.345(5) . ?
C101 F101 1.352(5) . ?
C101 C102 1.359(5) . ?
C102 C103 1.380(5) . ?
C103 F103 1.271(6) . ?
C103 C104 1.375(5) . ?
C104 C105 1.338(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 B12_1 B8 115.5(2) . . ?
O1_1 B12_1 B11 119.1(3) . . ?
B8 B12_1 B11 109.93(14) . . ?
O1_1 B12_1 B7 111.5(2) . . ?
B8 B12_1 B7 60.96(12) . . ?
B11 B12_1 B7 60.51(12) . . ?
O1_1 B12_1 B10 129.1(2) . . ?
B8 B12_1 B10 110.01(14) . . ?
B11 B12_1 B10 60.77(12) . . ?
B7 B12_1 B10 109.65(14) . . ?
O1_1 B12_1 B9 126.5(3) . . ?
B8 B12_1 B9 61.09(12) . . ?
B11 B12_1 B9 109.96(14) . . ?
B7 B12_1 B9 110.17(14) . . ?
B10 B12_1 B9 60.71(12) . . ?
O3_1 S1_1 O2_1 120.1(9) . . ?
O3_1 S1_1 O1_1 117.1(2) . . ?
O2_1 S1_1 O1_1 101.9(8) . . ?
O3_1 S1_1 C2_1 109.8(4) . . ?
O2_1 S1_1 C2_1 101.2(8) . . ?
O1_1 S1_1 C2_1 104.7(4) . . ?
B12_1 O1_1 S1_1 137.0(3) . . ?
S1_1 O2_1 Si1_1 160.4(16) . . ?
F2_1 C2_1 F3_1 95.9(9) . . ?
F2_1 C2_1 F1_1 119.2(10) . . ?
F3_1 C2_1 F1_1 110.1(7) . . ?
F2_1 C2_1 S1_1 115.6(9) . . ?
F3_1 C2_1 S1_1 109.7(6) . . ?
F1_1 C2_1 S1_1 105.9(7) . . ?
O2_1 Si1_1 C5_1 101.1(7) . . ?
O2_1 Si1_1 C4_1 103.8(9) . . ?
C5_1 Si1_1 C4_1 120.3(9) . . ?
O2_1 Si1_1 C3_1 100.8(8) . . ?
C5_1 Si1_1 C3_1 113.0(5) . . ?
C4_1 Si1_1 C3_1 114.2(8) . . ?
C6_1 C3_1 C7_1 110.5(8) . . ?
C6_1 C3_1 Si1_1 113.0(8) . . ?
C7_1 C3_1 Si1_1 111.4(7) . . ?
C8_1 C4_1 C9_1 111.0(14) . . ?
C8_1 C4_1 Si1_1 118.3(13) . . ?
C9_1 C4_1 Si1_1 109.6(12) . . ?
C11_1 C5_1 C10_1 110.1(8) . . ?
C11_1 C5_1 Si1_1 113.3(7) . . ?
C10_1 C5_1 Si1_1 114.3(7) . . ?
O3_2 S1_2 O2_2 120.5(10) . . ?
O3_2 S1_2 O1_2 117.3(2) . . ?
O2_2 S1_2 O1_2 104.4(9) . . ?
O3_2 S1_2 C2_2 111.1(5) . . ?
O2_2 S1_2 C2_2 97.3(9) . . ?
O1_2 S1_2 C2_2 103.2(5) . . ?
S1_2 O2_2 Si1_2 150.7(17) . . ?
F2_2 C2_2 F3_2 93.9(11) . . ?
F2_2 C2_2 F1_2 115.1(11) . . ?
F3_2 C2_2 F1_2 112.1(10) . . ?
F2_2 C2_2 S1_2 119.5(11) . . ?
F3_2 C2_2 S1_2 109.0(6) . . ?
F1_2 C2_2 S1_2 106.6(8) . . ?
O2_2 Si1_2 C3_2 102.4(9) . . ?
O2_2 Si1_2 C4_2 102.3(10) . . ?
C3_2 Si1_2 C4_2 115.4(10) . . ?
O2_2 Si1_2 C5_2 101.1(8) . . ?
C3_2 Si1_2 C5_2 114.4(6) . . ?
C4_2 Si1_2 C5_2 117.8(10) . . ?
C7_2 C3_2 C6_2 109.5(11) . . ?
C7_2 C3_2 Si1_2 113.5(9) . . ?
C6_2 C3_2 Si1_2 113.1(9) . . ?
C8_2 C4_2 C9_2 110.6(16) . . ?
C8_2 C4_2 Si1_2 116.0(16) . . ?
C9_2 C4_2 Si1_2 108.9(14) . . ?
C10_2 C5_2 C11_2 111.2(9) . . ?
C10_2 C5_2 Si1_2 113.1(8) . . ?
C11_2 C5_2 Si1_2 111.7(7) . . ?
B3 C1 B5 115.19(15) . . ?
B3 C1 B2 62.91(12) . . ?
B5 C1 B2 115.00(15) . . ?
B3 C1 B4 62.90(12) . . ?
B5 C1 B4 63.06(13) . . ?
B2 C1 B4 115.21(15) . . ?
B3 C1 B6 115.02(15) . . ?
B5 C1 B6 62.81(13) . . ?
B2 C1 B6 62.73(13) . . ?
B4 C1 B6 115.22(15) . . ?
C1 B2 Cl2 121.12(14) . . ?
C1 B2 B7 104.54(15) . . ?
Cl2 B2 B7 124.98(14) . . ?
C1 B2 B11 104.57(15) . . ?
Cl2 B2 B11 125.42(15) . . ?
B7 B2 B11 60.81(12) . . ?
C1 B2 B6 58.73(12) . . ?
Cl2 B2 B6 120.34(15) . . ?
B7 B2 B6 108.51(15) . . ?
B11 B2 B6 59.81(12) . . ?
C1 B2 B3 58.50(12) . . ?
Cl2 B2 B3 119.85(14) . . ?
B7 B2 B3 59.85(12) . . ?
B11 B2 B3 108.42(15) . . ?
B6 B2 B3 108.08(15) . . ?
C1 B3 Cl3 122.12(14) . . ?
C1 B3 B8 104.58(15) . . ?
Cl3 B3 B8 123.76(15) . . ?
C1 B3 B7 104.41(15) . . ?
Cl3 B3 B7 124.92(14) . . ?
B8 B3 B7 61.25(12) . . ?
C1 B3 B4 58.61(12) . . ?
Cl3 B3 B4 119.57(14) . . ?
B8 B3 B4 59.78(12) . . ?
B7 B3 B4 108.68(15) . . ?
C1 B3 B2 58.59(12) . . ?
Cl3 B3 B2 121.23(14) . . ?
B8 B3 B2 108.66(15) . . ?
B7 B3 B2 59.60(12) . . ?
B4 B3 B2 108.11(15) . . ?
C1 B4 Cl4 122.40(14) . . ?
C1 B4 B8 104.41(15) . . ?
Cl4 B4 B8 124.27(15) . . ?
C1 B4 B9 104.43(15) . . ?
Cl4 B4 B9 124.09(15) . . ?
B8 B4 B9 61.32(12) . . ?
C1 B4 B3 58.49(12) . . ?
Cl4 B4 B3 120.66(14) . . ?
B8 B4 B3 59.69(12) . . ?
B9 B4 B3 108.68(15) . . ?
C1 B4 B5 58.46(12) . . ?
Cl4 B4 B5 120.64(14) . . ?
B8 B4 B5 108.44(15) . . ?
B9 B4 B5 59.56(12) . . ?
B3 B4 B5 107.77(15) . . ?
C1 B5 Cl5 121.34(14) . . ?
C1 B5 B10 104.67(15) . . ?
Cl5 B5 B10 125.25(14) . . ?
C1 B5 B9 104.65(14) . . ?
Cl5 B5 B9 124.40(15) . . ?
B10 B5 B9 61.15(12) . . ?
C1 B5 B6 58.69(12) . . ?
Cl5 B5 B6 120.68(14) . . ?
B10 B5 B6 59.83(12) . . ?
B9 B5 B6 108.79(15) . . ?
C1 B5 B4 58.49(12) . . ?
Cl5 B5 B4 119.64(15) . . ?
B10 B5 B4 108.62(15) . . ?
B9 B5 B4 59.82(12) . . ?
B6 B5 B4 108.06(15) . . ?
C1 B6 Cl6 121.71(14) . . ?
C1 B6 B10 104.39(15) . . ?
Cl6 B6 B10 124.76(15) . . ?
C1 B6 B11 104.50(15) . . ?
Cl6 B6 B11 124.80(15) . . ?
B10 B6 B11 61.04(12) . . ?
C1 B6 B2 58.54(12) . . ?
Cl6 B6 B2 120.26(15) . . ?
B10 B6 B2 108.65(15) . . ?
B11 B6 B2 59.90(12) . . ?
C1 B6 B5 58.50(12) . . ?
Cl6 B6 B5 120.32(14) . . ?
B10 B6 B5 59.66(12) . . ?
B11 B6 B5 108.45(15) . . ?
B2 B6 B5 107.97(15) . . ?
B2 B7 B3 60.55(12) . . ?
B2 B7 Cl7 121.58(14) . . ?
B3 B7 Cl7 122.01(14) . . ?
B2 B7 B12_1 106.73(14) . . ?
B3 B7 B12_1 106.30(14) . . ?
Cl7 B7 B12_1 123.19(13) . . ?
B2 B7 B11 59.82(12) . . ?
B3 B7 B11 108.19(15) . . ?
Cl7 B7 B11 121.37(14) . . ?
B12_1 B7 B11 59.73(12) . . ?
B2 B7 B8 107.87(15) . . ?
B3 B7 B8 59.30(12) . . ?
Cl7 B7 B8 122.11(14) . . ?
B12_1 B7 B8 59.43(12) . . ?
B11 B7 B8 108.08(14) . . ?
Cl8 B8 B3 120.93(14) . . ?
Cl8 B8 B4 121.56(14) . . ?
B3 B8 B4 60.53(12) . . ?
Cl8 B8 B12_1 123.84(14) . . ?
B3 B8 B12_1 106.56(15) . . ?
B4 B8 B12_1 106.53(14) . . ?
Cl8 B8 B7 121.59(14) . . ?
B3 B8 B7 59.45(12) . . ?
B4 B8 B7 107.85(15) . . ?
B12_1 B8 B7 59.61(12) . . ?
Cl8 B8 B9 122.61(14) . . ?
B3 B8 B9 107.85(15) . . ?
B4 B8 B9 59.44(12) . . ?
B12_1 B8 B9 59.59(11) . . ?
B7 B8 B9 107.89(14) . . ?
Cl9 B9 B5 121.50(14) . . ?
Cl9 B9 B4 121.70(14) . . ?
B5 B9 B4 60.63(12) . . ?
Cl9 B9 B12_1 123.71(14) . . ?
B5 B9 B12_1 106.33(15) . . ?
B4 B9 B12_1 106.17(14) . . ?
Cl9 B9 B10 121.80(14) . . ?
B5 B9 B10 59.40(12) . . ?
B4 B9 B10 107.88(15) . . ?
B12_1 B9 B10 59.62(12) . . ?
Cl9 B9 B8 122.37(14) . . ?
B5 B9 B8 107.64(15) . . ?
B4 B9 B8 59.24(12) . . ?
B12_1 B9 B8 59.33(11) . . ?
B10 B9 B8 107.72(14) . . ?
B5 B10 B6 60.51(13) . . ?
B5 B10 Cl10 121.93(14) . . ?
B6 B10 Cl10 121.52(14) . . ?
B5 B10 B12_1 106.40(15) . . ?
B6 B10 B12_1 106.44(15) . . ?
Cl10 B10 B12_1 123.40(14) . . ?
B5 B10 B9 59.45(12) . . ?
B6 B10 B9 107.98(15) . . ?
Cl10 B10 B9 122.05(14) . . ?
B12_1 B10 B9 59.66(11) . . ?
B5 B10 B11 107.92(15) . . ?
B6 B10 B11 59.52(12) . . ?
Cl10 B10 B11 121.52(14) . . ?
B12_1 B10 B11 59.57(12) . . ?
B9 B10 B11 108.15(14) . . ?
Cl11 B11 B6 122.24(14) . . ?
Cl11 B11 B2 122.74(14) . . ?
B6 B11 B2 60.29(12) . . ?
Cl11 B11 B12_1 122.50(14) . . ?
B6 B11 B12_1 106.45(15) . . ?
B2 B11 B12_1 106.42(15) . . ?
Cl11 B11 B7 121.91(14) . . ?
B6 B11 B7 107.75(15) . . ?
B2 B11 B7 59.38(12) . . ?
B12_1 B11 B7 59.77(12) . . ?
Cl11 B11 B10 121.25(14) . . ?
B6 B11 B10 59.44(12) . . ?
B2 B11 B10 107.70(15) . . ?
B12_1 B11 B10 59.65(12) . . ?
B7 B11 B10 108.16(15) . . ?
C101 C100 C105 119.6(3) . . ?
C100 C101 F101 129.0(5) . . ?
C100 C101 C102 122.1(3) . . ?
F101 C101 C102 108.8(4) . . ?
C101 C102 C103 117.2(3) . . ?
F103 C103 C104 120.3(5) . . ?
F103 C103 C102 118.6(5) . . ?
C104 C103 C102 120.8(3) . . ?
C105 C104 C103 118.8(3) . . ?
C104 C105 C100 121.5(3) . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_Ph3C_CHB11Cl10OSO2CF3
_database_code_depnum_ccdc_archive 'CCDC 1060346'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H1 B11 Cl10 F3 O3 S, C19 H15, C6 H5 F'
_chemical_formula_sum            'C27 H21 B11 Cl10 F4 O3 S'
_chemical_formula_weight         974.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5691(17)
_cell_length_b                   22.529(3)
_cell_length_c                   27.755(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7859.3(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.816
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5517
_exptl_absorpt_correction_T_max  0.6445
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86707
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_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             9026
_reflns_number_gt                6995
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2013.2-0 (Bruker AXS, 2013)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        
'Bruker SAINT v8.18c, SADABS-2008/1 and XPREP 2008/2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_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)+(0.0519P)²+2.9510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9026
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_CHEMW03_Ph3C_CHB11Cl10OSO2CF3 
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: A solvent molecule of what appeared to be fluorobenzene was
identified in the electron difference map, but was unable to be satisfactorily
modeled, due to an apparent 6-fold rotational disorder. The solvent electron
density was therefore accounted for with SQUEEZE, which revealed four voids
in the unit cell (292 A**3, 104 e-), consistent with one fluorobenzene
solvent molecule (50 e-) per asymmetric unit.

Our model is therefore inconsistent with the checkCIF calculated values of
moiety/sum formulae, formula weight (Mr), density (Dx), absorption
coefficient (mu), and F000.
;
# end Validation Reply Form

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.000 -0.000 292 104 '2(C6 H5 F) '
2 -0.002 0.500 -0.000 292 104 '2(C6 H5 F) '
3 0.002 1.000 0.500 292 104 '2(C6 H5 F) '
4 -0.006 0.500 0.500 292 104 '2(C6 H5 F) '
_platon_squeeze_details          
;
TITL bjm_Pbca in Pbca
CELL   12.5691   22.5290   27.7550     90.00     90.00     90.00
SPGR Pbca
C101 0.345 0.469 0.486 !      10.21 eA-3
C102 0.756 0.033 0.482 !      10.17 eA-3
C103 0.213 0.076 0.033 !       9.81 eA-3
C104 0.110 0.588 0.967 !       9.67 eA-3
C105 0.759 0.132 0.486 !       9.54 eA-3
C106 0.153 0.870 0.483 !       9.49 eA-3
C107 0.138 0.412 0.553 !       4.75 eA-3
Q108 0.750 0.707 0.986 !       1.94 eA-3
C109 0.372 0.179 0.973 !       1.48 eA-3
C110 0.778 0.009 0.979 !       1.30 eA-3
Q111 0.170 0.907 0.697 !       1.19 eA-3
Q112 0.051 0.595 0.944 !       1.13 eA-3
Q113 0.333 0.418 0.884 !       1.12 eA-3
Q114 0.389 0.996 0.968 !       1.07 eA-3
C115 0.768 0.470 0.024 !       1.06 eA-3
C116 0.781 0.825 0.976 !       1.04 eA-3
C117 0.841 0.468 0.978 !       1.00 eA-3
C118 0.140 0.504 0.955 !       1.00 eA-3
C119 0.063 0.874 0.477 !       0.96 eA-3
Q120 0.333 0.748 0.087 !       0.96 eA-3
C121 0.173 0.948 0.453 !       0.95 eA-3
C122 0.701 0.563 0.469 !       0.95 eA-3
C123 0.294 0.891 0.498 !       0.92 eA-3
Q124 0.249 0.085 0.712 !       0.90 eA-3
Q125 0.731 0.655 0.900 !       0.90 eA-3
Q126 0.761 0.413 0.671 !       0.89 eA-3
C127 0.667 0.609 0.546 !       0.87 eA-3
C128 0.729 0.828 0.010 !       0.87 eA-3
C129 0.326 0.532 0.026 !       0.85 eA-3
Q130 0.070 0.869 0.914 !       0.85 eA-3
Q131 0.016 0.928 0.596 !       0.83 eA-3
C132 0.719 0.560 0.508 !       0.82 eA-3
C133 0.202 0.067 0.991 !       0.82 eA-3
Q134 0.642 0.334 0.216 !       0.82 eA-3
C135 0.688 0.601 0.478 !       0.79 eA-3
Q136 0.592 0.340 0.198 !       0.76 eA-3
Q137 0.999 0.334 0.407 !       0.75 eA-3
C138 0.902 0.040 0.547 !       0.75 eA-3
C139 0.175 0.123 0.030 !       0.75 eA-3
C140 0.232 0.504 0.976 !       0.75 eA-3
Q141 0.690 0.619 0.139 !       0.74 eA-3
Q142 0.713 0.173 0.915 !       0.74 eA-3
C143 0.890 0.402 0.989 !       0.74 eA-3
Q144 0.817 0.885 0.504 !       0.74 eA-3
Q145 0.584 0.336 0.397 !       0.74 eA-3
Q146 0.410 0.116 0.435 !       0.73 eA-3
Q147 0.958 0.196 0.132 !       0.72 eA-3
Q148 0.233 0.840 0.558 !       0.70 eA-3
Q149 0.125 0.665 0.321 !       0.70 eA-3
C150 0.306 0.978 0.485 !       0.69 eA-3
C151 0.315 0.349 0.454 !       0.69 eA-3
C152 0.861 0.072 0.488 !       0.68 eA-3
Q153 0.765 0.741 0.782 !       0.68 eA-3
Q154 0.247 0.611 0.171 !       0.68 eA-3
Q155 0.248 0.892 0.673 !       0.67 eA-3
Q156 0.056 0.820 0.885 !       0.67 eA-3
Q157 0.344 0.302 0.179 !       0.67 eA-3
Q158 0.885 0.807 0.509 !       0.67 eA-3
C159 0.595 0.853 0.983 !       0.67 eA-3
Q160 0.439 0.005 0.609 !       0.67 eA-3
Q161 0.033 0.976 0.604 !       0.66 eA-3
Q162 0.595 0.025 0.163 !       0.66 eA-3
Q163 0.690 0.487 0.498 !       0.65 eA-3
Q164 0.298 0.719 0.886 !       0.64 eA-3
Q165 0.329 0.668 0.555 !       0.64 eA-3
Q166 0.405 0.626 0.867 !       0.63 eA-3
Q167 0.157 0.338 0.022 !       0.63 eA-3
C168 0.634 0.086 0.485 !       0.62 eA-3
Q169 0.919 0.586 0.107 !       0.62 eA-3
Q170 0.341 0.162 0.627 !       0.61 eA-3
Q171 0.423 0.265 0.604 !       0.60 eA-3
Q172 0.650 0.220 0.907 !       0.60 eA-3
Q173 0.733 0.389 0.847 !       0.59 eA-3
C174 0.953 0.080 0.501 !       0.58 eA-3
Q175 0.090 0.309 0.368 !       0.58 eA-3
Q176 0.965 0.336 0.276 !       0.58 eA-3
Q177 0.934 0.196 0.540 !       0.58 eA-3
Q178 0.690 0.138 0.507 !       0.58 eA-3
Q179 0.566 0.191 0.983 !       0.56 eA-3
Q180 0.591 0.701 0.867 !       0.55 eA-3
Q181 0.411 0.882 0.094 !       0.55 eA-3
Q182 0.234 0.792 0.546 !       0.55 eA-3
Q183 0.190 0.403 0.758 !       0.54 eA-3
Q184 0.237 0.416 0.787 !       0.54 eA-3
Q185 0.519 0.782 0.295 !       0.54 eA-3
Q186 0.662 0.824 0.664 !       0.53 eA-3
Q187 0.037 0.669 0.540 !       0.53 eA-3
C188 0.267 0.080 0.063 !       0.53 eA-3
Q189 0.168 0.259 0.858 !       0.53 eA-3
Q190 0.072 0.162 0.509 !       0.52 eA-3
Q191 0.795 0.897 0.122 !       0.52 eA-3
Q192 0.153 0.428 0.700 !       0.51 eA-3
Q193 0.978 0.534 0.726 !       0.51 eA-3
Q194 0.641 0.921 0.068 !       0.51 eA-3
Q195 0.811 0.144 0.148 !       0.50 eA-3
;

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
O1 O 0.77285(13) 0.35172(7) 0.40170(6) 0.0225(4) Uani 1 1 d . . . . .
F1 F 0.59182(13) 0.29853(8) 0.49753(6) 0.0462(4) Uani 1 1 d . . . . .
S1 S 0.66952(4) 0.31861(3) 0.41339(2) 0.02069(13) Uani 1 1 d . . . . .
C1 C 1.07841(18) 0.33779(9) 0.30701(8) 0.0170(5) Uani 1 1 d . . . . .
H1 H 1.1427 0.3365 0.2877 0.032(8) Uiso 1 1 calc R . . . .
B2 B 1.0015(2) 0.27494(11) 0.30926(9) 0.0170(5) Uani 1 1 d . . . . .
F2 F 0.76237(13) 0.29412(8) 0.49491(6) 0.0424(4) Uani 1 1 d . . . . .
C2 C 0.6782(2) 0.32291(12) 0.47894(10) 0.0295(6) Uani 1 1 d . . . . .
O2 O 0.58173(14) 0.35392(9) 0.39987(7) 0.0342(4) Uani 1 1 d . . . . .
Cl2 Cl 1.03931(5) 0.21028(2) 0.27745(2) 0.02481(14) Uani 1 1 d . . . . .
B3 B 1.0779(2) 0.29875(11) 0.36016(10) 0.0184(5) Uani 1 1 d . . . . .
O3 O 0.67316(14) 0.25768(8) 0.40136(7) 0.0312(4) Uani 1 1 d . . . . .
C3 C 0.27293(18) 0.58652(9) 0.32014(8) 0.0180(5) Uani 1 1 d . . . . .
F3 F 0.68349(15) 0.37855(7) 0.49332(6) 0.0486(5) Uani 1 1 d . . . . .
Cl3 Cl 1.18908(5) 0.25782(3) 0.37965(2) 0.02716(14) Uani 1 1 d . . . . .
Cl4 Cl 1.19810(5) 0.41550(3) 0.37778(2) 0.02579(14) Uani 1 1 d . . . . .
B4 B 1.0821(2) 0.37791(11) 0.35943(9) 0.0173(5) Uani 1 1 d . . . . .
C4 C 0.36249(17) 0.55850(9) 0.34394(8) 0.0170(4) Uani 1 1 d . . . . .
Cl5 Cl 1.05276(5) 0.46650(2) 0.27693(2) 0.02165(13) Uani 1 1 d . . . . .
C5 C 0.40932(18) 0.58614(10) 0.38423(8) 0.0194(5) Uani 1 1 d . . . . .
H5 H 0.3799 0.6218 0.3967 0.023 Uiso 1 1 calc R U . . .
B5 B 1.0085(2) 0.40317(11) 0.30808(9) 0.0166(5) Uani 1 1 d . . . . .
B6 B 0.9591(2) 0.33923(11) 0.27709(9) 0.0177(5) Uani 1 1 d . . . . .
C6 C 0.49812(19) 0.56137(10) 0.40567(8) 0.0207(5) Uani 1 1 d . . . . .
H6 H 0.5313 0.5808 0.4321 0.025 Uiso 1 1 calc R U . . .
Cl6 Cl 0.95210(6) 0.33800(3) 0.21360(2) 0.02808(15) Uani 1 1 d . . . . .
B7 B 0.94296(19) 0.27556(11) 0.36751(9) 0.0156(5) Uani 1 1 d . . . . .
Cl7 Cl 0.91412(5) 0.20892(2) 0.39882(2) 0.02076(13) Uani 1 1 d . . . . .
C7 C 0.5387(2) 0.50812(10) 0.38851(9) 0.0234(5) Uani 1 1 d . . . . .
H7 H 0.5993 0.4911 0.4036 0.028 Uiso 1 1 calc R U . . .
C15 C 0.16789(18) 0.59507(9) 0.24473(8) 0.0189(5) Uani 1 1 d . . . . .
H15 H 0.1041 0.5973 0.2630 0.023 Uiso 1 1 calc R U . . .
B8 B 0.9919(2) 0.33996(11) 0.39862(9) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.19113(17) 0.61413(10) 0.34944(8) 0.0184(5) Uani 1 1 d . . . . .
Cl8 Cl 1.00835(5) 0.34025(3) 0.46192(2) 0.02533(14) Uani 1 1 d . . . . .
C8 C 0.49175(19) 0.47938(10) 0.34952(9) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.5191 0.4424 0.3386 0.027 Uiso 1 1 calc R U . . .
B9 B 0.9500(2) 0.40468(11) 0.36639(9) 0.0163(5) Uani 1 1 d . . . . .
Cl9 Cl 0.92332(5) 0.47250(2) 0.39645(2) 0.02395(14) Uani 1 1 d . . . . .
C9 C 0.40541(18) 0.50472(10) 0.32680(8) 0.0191(5) Uani 1 1 d . . . . .
H9 H 0.3748 0.4859 0.2995 0.023 Uiso 1 1 calc R U . . .
C17 C 0.13661(18) 0.66534(10) 0.33439(9) 0.0200(5) Uani 1 1 d . . . . .
H17 H 0.1533 0.6829 0.3042 0.024 Uiso 1 1 calc R U . . .
C18 C 0.0590(2) 0.69022(11) 0.36321(9) 0.0259(5) Uani 1 1 d . . . . .
H18 H 0.0231 0.7252 0.3531 0.031 Uiso 1 1 calc R U . . .
B10 B 0.8734(2) 0.38103(11) 0.31531(9) 0.0164(5) Uani 1 1 d . . . . .
Cl10 Cl 0.76664(5) 0.42361(3) 0.29175(2) 0.02552(14) Uani 1 1 d . . . . .
C10 C 0.26599(17) 0.58760(9) 0.26851(8) 0.0169(5) Uani 1 1 d . . . . .
B11 B 0.8690(2) 0.30110(11) 0.31567(9) 0.0155(5) Uani 1 1 d . . . . .
C11 C 0.35900(19) 0.58312(9) 0.24016(8) 0.0192(5) Uani 1 1 d . . . . .
H11 H 0.4259 0.5771 0.2553 0.023 Uiso 1 1 calc R U . . .
Cl11 Cl 0.75972(5) 0.26183(3) 0.29005(2) 0.02367(13) Uani 1 1 d . . . . .
B12 B 0.8640(2) 0.34169(10) 0.37111(9) 0.0151(5) Uani 1 1 d . . . . .
C12 C 0.3536(2) 0.58741(10) 0.19067(9) 0.0232(5) Uani 1 1 d . . . . .
H12 H 0.4166 0.5847 0.1719 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0863(2) 0.61316(11) 0.42238(9) 0.0268(5) Uani 1 1 d . . . . .
H20 H 0.0679 0.5954 0.4523 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0334(2) 0.66389(11) 0.40708(10) 0.0280(6) Uani 1 1 d . . . . .
H19 H -0.0206 0.6808 0.4267 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1635(2) 0.59918(10) 0.19538(9) 0.0249(5) Uani 1 1 d . . . . .
H14 H 0.0969 0.6044 0.1798 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2559(2) 0.59573(10) 0.16827(9) 0.0263(6) Uani 1 1 d . . . . .
H13 H 0.2524 0.5991 0.1342 0.032 Uiso 1 1 calc R U . . .
C21 C 0.16531(18) 0.58852(10) 0.39445(8) 0.0214(5) Uani 1 1 d . . . . .
H21 H 0.2024 0.5544 0.4054 0.026 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
O1 B12 1.444(3) . ?
O1 S1 1.5325(16) . ?
F1 C2 1.321(3) . ?
S1 O2 1.4110(18) . ?
S1 O3 1.4135(18) . ?
S1 C2 1.825(3) . ?
C1 B4 1.713(3) . ?
C1 B6 1.714(3) . ?
C1 B2 1.715(3) . ?
C1 B5 1.716(3) . ?
C1 B3 1.717(3) . ?
B2 Cl2 1.768(3) . ?
B2 B11 1.776(4) . ?
B2 B7 1.777(4) . ?
B2 B6 1.783(4) . ?
B2 B3 1.790(4) . ?
F2 C2 1.318(3) . ?
C2 F3 1.317(3) . ?
B3 Cl3 1.760(3) . ?
B3 B8 1.780(4) . ?
B3 B4 1.784(4) . ?
B3 B7 1.786(4) . ?
C3 C10 1.436(3) . ?
C3 C4 1.450(3) . ?
C3 C16 1.451(3) . ?
Cl4 B4 1.761(3) . ?
B4 B9 1.777(4) . ?
B4 B8 1.789(4) . ?
B4 B5 1.792(4) . ?
C4 C5 1.409(3) . ?
C4 C9 1.409(3) . ?
Cl5 B5 1.759(3) . ?
C5 C6 1.383(3) . ?
B5 B9 1.778(4) . ?
B5 B10 1.781(3) . ?
B5 B6 1.789(4) . ?
B6 Cl6 1.765(3) . ?
B6 B11 1.780(4) . ?
B6 B10 1.782(4) . ?
C6 C7 1.388(3) . ?
B7 Cl7 1.772(2) . ?
B7 B12 1.793(3) . ?
B7 B8 1.797(3) . ?
B7 B11 1.807(3) . ?
C7 C8 1.392(3) . ?
C15 C14 1.374(3) . ?
C15 C10 1.409(3) . ?
B8 Cl8 1.769(3) . ?
B8 B12 1.780(4) . ?
B8 B9 1.790(3) . ?
C16 C17 1.405(3) . ?
C16 C21 1.414(3) . ?
C8 C9 1.379(3) . ?
B9 Cl9 1.773(2) . ?
B9 B12 1.789(3) . ?
B9 B10 1.795(4) . ?
C17 C18 1.381(3) . ?
C18 C19 1.392(4) . ?
B10 Cl10 1.774(3) . ?
B10 B12 1.788(4) . ?
B10 B11 1.802(4) . ?
C10 C11 1.413(3) . ?
B11 Cl11 1.782(2) . ?
B11 B12 1.791(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.389(3) . ?
C20 C21 1.377(3) . ?
C20 C19 1.389(3) . ?
C14 C13 1.386(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B12 O1 S1 136.12(15) . . ?
O2 S1 O3 120.66(12) . . ?
O2 S1 O1 109.40(11) . . ?
O3 S1 O1 113.29(10) . . ?
O2 S1 C2 106.36(12) . . ?
O3 S1 C2 106.56(12) . . ?
O1 S1 C2 97.74(11) . . ?
B4 C1 B6 115.17(17) . . ?
B4 C1 B2 114.83(17) . . ?
B6 C1 B2 62.65(14) . . ?
B4 C1 B5 63.02(14) . . ?
B6 C1 B5 62.87(14) . . ?
B2 C1 B5 114.79(18) . . ?
B4 C1 B3 62.67(15) . . ?
B6 C1 B3 114.98(17) . . ?
B2 C1 B3 62.86(14) . . ?
B5 C1 B3 115.00(17) . . ?
C1 B2 Cl2 120.71(16) . . ?
C1 B2 B11 104.96(17) . . ?
Cl2 B2 B11 125.12(17) . . ?
C1 B2 B7 105.07(17) . . ?
Cl2 B2 B7 124.89(16) . . ?
B11 B2 B7 61.15(14) . . ?
C1 B2 B6 58.65(14) . . ?
Cl2 B2 B6 119.97(17) . . ?
B11 B2 B6 60.01(14) . . ?
B7 B2 B6 108.99(17) . . ?
C1 B2 B3 58.63(14) . . ?
Cl2 B2 B3 119.80(17) . . ?
B11 B2 B3 108.92(17) . . ?
B7 B2 B3 60.10(14) . . ?
B6 B2 B3 108.18(17) . . ?
F3 C2 F2 109.0(2) . . ?
F3 C2 F1 108.6(2) . . ?
F2 C2 F1 108.9(2) . . ?
F3 C2 S1 110.82(18) . . ?
F2 C2 S1 110.92(18) . . ?
F1 C2 S1 108.56(19) . . ?
C1 B3 Cl3 121.94(17) . . ?
C1 B3 B8 104.51(17) . . ?
Cl3 B3 B8 124.83(18) . . ?
C1 B3 B4 58.56(13) . . ?
Cl3 B3 B4 120.21(16) . . ?
B8 B3 B4 60.26(14) . . ?
C1 B3 B7 104.58(17) . . ?
Cl3 B3 B7 124.46(17) . . ?
B8 B3 B7 60.51(14) . . ?
B4 B3 B7 108.80(17) . . ?
C1 B3 B2 58.52(14) . . ?
Cl3 B3 B2 120.75(17) . . ?
B8 B3 B2 107.71(18) . . ?
B4 B3 B2 107.87(17) . . ?
B7 B3 B2 59.58(14) . . ?
C10 C3 C4 120.6(2) . . ?
C10 C3 C16 120.6(2) . . ?
C4 C3 C16 118.8(2) . . ?
C1 B4 Cl4 121.46(17) . . ?
C1 B4 B9 104.23(17) . . ?
Cl4 B4 B9 125.36(16) . . ?
C1 B4 B3 58.77(14) . . ?
Cl4 B4 B3 120.16(16) . . ?
B9 B4 B3 108.04(17) . . ?
C1 B4 B8 104.29(17) . . ?
Cl4 B4 B8 125.37(17) . . ?
B9 B4 B8 60.24(14) . . ?
B3 B4 B8 59.76(14) . . ?
C1 B4 B5 58.55(13) . . ?
Cl4 B4 B5 120.32(16) . . ?
B9 B4 B5 59.73(14) . . ?
B3 B4 B5 108.10(17) . . ?
B8 B4 B5 107.91(17) . . ?
C5 C4 C9 119.2(2) . . ?
C5 C4 C3 119.6(2) . . ?
C9 C4 C3 121.2(2) . . ?
C6 C5 C4 120.0(2) . . ?
C1 B5 Cl5 121.72(16) . . ?
C1 B5 B9 104.12(17) . . ?
Cl5 B5 B9 124.26(16) . . ?
C1 B5 B10 104.49(17) . . ?
Cl5 B5 B10 125.75(17) . . ?
B9 B5 B10 60.59(14) . . ?
C1 B5 B6 58.53(14) . . ?
Cl5 B5 B6 121.78(17) . . ?
B9 B5 B6 108.06(17) . . ?
B10 B5 B6 59.88(14) . . ?
C1 B5 B4 58.43(13) . . ?
Cl5 B5 B4 119.01(16) . . ?
B9 B5 B4 59.71(14) . . ?
B10 B5 B4 108.31(17) . . ?
B6 B5 B4 107.81(17) . . ?
C1 B6 Cl6 121.82(17) . . ?
C1 B6 B11 104.84(17) . . ?
Cl6 B6 B11 124.15(17) . . ?
C1 B6 B10 104.52(17) . . ?
Cl6 B6 B10 124.93(17) . . ?
B11 B6 B10 60.77(14) . . ?
C1 B6 B2 58.70(13) . . ?
Cl6 B6 B2 120.15(16) . . ?
B11 B6 B2 59.81(14) . . ?
B10 B6 B2 108.19(18) . . ?
C1 B6 B5 58.60(13) . . ?
Cl6 B6 B5 120.68(16) . . ?
B11 B6 B5 108.66(17) . . ?
B10 B6 B5 59.85(14) . . ?
B2 B6 B5 108.04(18) . . ?
C5 C6 C7 119.9(2) . . ?
Cl7 B7 B2 121.62(16) . . ?
Cl7 B7 B3 119.87(16) . . ?
B2 B7 B3 60.32(14) . . ?
Cl7 B7 B12 124.29(16) . . ?
B2 B7 B12 106.66(17) . . ?
B3 B7 B12 106.79(17) . . ?
Cl7 B7 B8 121.22(16) . . ?
B2 B7 B8 107.57(17) . . ?
B3 B7 B8 59.59(14) . . ?
B12 B7 B8 59.45(14) . . ?
Cl7 B7 B11 123.70(16) . . ?
B2 B7 B11 59.42(14) . . ?
B3 B7 B11 107.73(17) . . ?
B12 B7 B11 59.67(13) . . ?
B8 B7 B11 107.56(16) . . ?
C6 C7 C8 120.9(2) . . ?
C14 C15 C10 120.7(2) . . ?
Cl8 B8 B12 122.11(17) . . ?
Cl8 B8 B3 121.77(17) . . ?
B12 B8 B3 107.60(17) . . ?
Cl8 B8 B4 121.86(17) . . ?
B12 B8 B4 107.54(17) . . ?
B3 B8 B4 59.98(14) . . ?
Cl8 B8 B9 121.85(16) . . ?
B12 B8 B9 60.15(14) . . ?
B3 B8 B9 107.67(18) . . ?
B4 B8 B9 59.55(14) . . ?
Cl8 B8 B7 121.35(16) . . ?
B12 B8 B7 60.17(13) . . ?
B3 B8 B7 59.90(14) . . ?
B4 B8 B7 108.10(17) . . ?
B9 B8 B7 108.48(17) . . ?
C17 C16 C21 119.1(2) . . ?
C17 C16 C3 122.1(2) . . ?
C21 C16 C3 118.9(2) . . ?
C9 C8 C7 119.8(2) . . ?
Cl9 B9 B4 121.36(16) . . ?
Cl9 B9 B5 121.54(16) . . ?
B4 B9 B5 60.56(14) . . ?
Cl9 B9 B12 122.33(16) . . ?
B4 B9 B12 107.67(17) . . ?
B5 B9 B12 107.53(17) . . ?
Cl9 B9 B8 121.51(16) . . ?
B4 B9 B8 60.21(14) . . ?
B5 B9 B8 108.54(17) . . ?
B12 B9 B8 59.66(14) . . ?
Cl9 B9 B10 121.72(16) . . ?
B4 B9 B10 108.36(17) . . ?
B5 B9 B10 59.81(14) . . ?
B12 B9 B10 59.86(14) . . ?
B8 B9 B10 108.11(17) . . ?
C8 C9 C4 120.2(2) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C19 119.8(2) . . ?
Cl10 B10 B5 121.87(16) . . ?
Cl10 B10 B6 121.59(17) . . ?
B5 B10 B6 60.27(14) . . ?
Cl10 B10 B12 122.52(16) . . ?
B5 B10 B12 107.40(17) . . ?
B6 B10 B12 107.06(17) . . ?
Cl10 B10 B9 122.45(16) . . ?
B5 B10 B9 59.61(14) . . ?
B6 B10 B9 107.60(18) . . ?
B12 B10 B9 59.89(14) . . ?
Cl10 B10 B11 121.29(16) . . ?
B5 B10 B11 108.04(17) . . ?
B6 B10 B11 59.57(13) . . ?
B12 B10 B11 59.85(13) . . ?
B9 B10 B11 107.97(17) . . ?
C15 C10 C11 118.2(2) . . ?
C15 C10 C3 121.5(2) . . ?
C11 C10 C3 120.3(2) . . ?
B2 B11 B6 60.18(14) . . ?
B2 B11 Cl11 121.22(16) . . ?
B6 B11 Cl11 119.35(16) . . ?
B2 B11 B12 106.75(17) . . ?
B6 B11 B12 107.02(17) . . ?
Cl11 B11 B12 124.72(16) . . ?
B2 B11 B10 107.60(17) . . ?
B6 B11 B10 59.66(13) . . ?
Cl11 B11 B10 121.18(16) . . ?
B12 B11 B10 59.70(13) . . ?
B2 B11 B7 59.43(14) . . ?
B6 B11 B7 107.76(17) . . ?
Cl11 B11 B7 123.80(16) . . ?
B12 B11 B7 59.77(13) . . ?
B10 B11 B7 107.87(16) . . ?
C12 C11 C10 120.6(2) . . ?
O1 B12 B8 117.89(19) . . ?
O1 B12 B10 118.94(18) . . ?
B8 B12 B10 108.84(17) . . ?
O1 B12 B9 113.49(17) . . ?
B8 B12 B9 60.19(14) . . ?
B10 B12 B9 60.24(14) . . ?
O1 B12 B11 127.79(19) . . ?
B8 B12 B11 109.01(17) . . ?
B10 B12 B11 60.44(14) . . ?
B9 B12 B11 108.73(17) . . ?
O1 B12 B7 127.02(18) . . ?
B8 B12 B7 60.38(14) . . ?
B10 B12 B7 109.09(17) . . ?
B9 B12 B7 108.69(18) . . ?
B11 B12 B7 60.56(13) . . ?
C11 C12 C13 119.9(2) . . ?
C21 C20 C19 120.3(2) . . ?
C20 C19 C18 120.5(2) . . ?
C15 C14 C13 120.3(2) . . ?
C14 C13 C12 120.4(2) . . ?
C20 C21 C16 119.9(2) . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_F-PoCoP-iPr_Pd_PhBr_CHB11Cl10OSO2CF3
_database_code_depnum_ccdc_archive 'CCDC 1060347'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H35 Br F O2 P2 Pd +, C2 H B11 Cl10 F3 O3 S -'
_chemical_formula_sum            'C26 H36 B11 Br Cl10 F4 O5 P2 Pd S'
_chemical_formula_weight         1258.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.099(6)
_cell_length_b                   12.676(5)
_cell_length_c                   28.345(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.072(5)
_cell_angle_gamma                90
_cell_volume                     4954(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.878
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5787
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59339
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         28.209
_diffrn_reflns_theta_full        25.242
_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             12164
_reflns_number_gt                10134
_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       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_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)+(0.0246P)²+2.6339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12164
_refine_ls_number_parameters     558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Pd1 Pd 0.55788(2) 0.31454(2) 0.11321(2) 0.01696(4) Uani 1 1 d . . . . .
Cl1 Cl 0.63110(4) 0.51194(4) 0.44076(2) 0.03078(12) Uani 1 1 d . . . . .
F1 F 0.51382(9) 0.05177(10) -0.07040(4) 0.0324(3) Uani 1 1 d . . . . .
B1 B 0.54794(17) 0.41043(18) 0.41828(8) 0.0210(5) Uani 1 1 d . . . . .
S1 S 0.53891(4) 0.11196(4) 0.28622(2) 0.02679(12) Uani 1 1 d . . . . .
Br1 Br 0.58226(2) 0.41191(2) 0.19339(2) 0.03599(7) Uani 1 1 d . . . . .
P1 P 0.39478(4) 0.33825(4) 0.08221(2) 0.02054(11) Uani 1 1 d . . . . .
O1 O 0.37547(11) 0.27467(13) 0.03045(5) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.54438(14) 0.23297(15) 0.05219(7) 0.0178(4) Uani 1 1 d . . . . .
Cl2 Cl 0.57693(4) 0.31266(4) 0.51968(2) 0.02849(12) Uani 1 1 d . . . . .
F2 F 0.45552(15) -0.01518(13) 0.21979(6) 0.0643(5) Uani 1 1 d . . . . .
B2 B 0.52111(17) 0.30986(18) 0.45768(8) 0.0194(4) Uani 1 1 d . . . . .
P2 P 0.71207(4) 0.24867(4) 0.12238(2) 0.01798(10) Uani 1 1 d . . . . .
O2 O 0.71296(10) 0.18811(11) 0.07111(5) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.45558(15) 0.22328(16) 0.02054(7) 0.0220(4) Uani 1 1 d . . . . .
F3 F 0.43918(16) -0.06004(13) 0.29089(6) 0.0732(6) Uani 1 1 d . . . . .
Cl3 Cl 0.32703(4) 0.24872(4) 0.48326(2) 0.02767(12) Uani 1 1 d . . . . .
B3 B 0.39538(17) 0.27749(18) 0.43930(8) 0.0189(4) Uani 1 1 d . . . . .
O3 O 0.51171(11) 0.13404(11) 0.33475(5) 0.0269(3) Uani 1 1 d . . . . .
C3 C 0.44283(16) 0.16245(17) -0.02132(7) 0.0251(5) Uani 1 1 d . . . . .
H3 H 0.3814 0.1559 -0.0426 0.030 Uiso 1 1 calc R U . . .
O5 O 0.62469(14) 0.05092(15) 0.29430(7) 0.0473(5) Uani 1 1 d . . . . .
Cl5 Cl 0.41272(5) 0.57198(4) 0.35568(2) 0.03525(14) Uani 1 1 d . . . . .
C5 C 0.61488(15) 0.11898(16) -0.00069(7) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.6692 0.0834 -0.0082 0.026 Uiso 1 1 calc R U . . .
B5 B 0.43872(18) 0.44067(18) 0.37538(9) 0.0232(5) Uani 1 1 d . . . . .
F4 F 0.35606(13) 0.06853(14) 0.25385(6) 0.0585(5) Uani 1 1 d . . . . .
Cl4 Cl 0.22487(4) 0.40532(4) 0.38293(2) 0.03576(14) Uani 1 1 d . . . . .
B4 B 0.34459(17) 0.35821(19) 0.38877(9) 0.0226(5) Uani 1 1 d . . . . .
O4 O 0.52775(13) 0.20074(12) 0.25528(6) 0.0341(4) Uani 1 1 d . . . . .
C4 C 0.52407(16) 0.11229(16) -0.03015(7) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.62292(14) 0.18025(15) 0.04044(7) 0.0187(4) Uani 1 1 d . . . . .
Cl6 Cl 0.70182(4) 0.23321(5) 0.42017(2) 0.02970(12) Uani 1 1 d . . . . .
B6 B 0.57946(17) 0.27719(18) 0.40962(8) 0.0195(5) Uani 1 1 d . . . . .
Cl7 Cl 0.50715(4) 0.06571(4) 0.44708(2) 0.02319(11) Uani 1 1 d . . . . .
B7 B 0.48447(16) 0.19437(17) 0.42291(8) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.31422(16) 0.26896(17) 0.11414(8) 0.0278(5) Uani 1 1 d . . . . .
H7 H 0.2516 0.2556 0.0908 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2924(2) 0.3332(2) 0.15585(9) 0.0451(7) Uani 1 1 d . . . . .
H8A H 0.2589 0.3984 0.1434 0.068 Uiso 1 1 calc R U . . .
H8B H 0.3532 0.3507 0.1783 0.068 Uiso 1 1 calc R U . . .
H8C H 0.2510 0.2920 0.1728 0.068 Uiso 1 1 calc R U . . .
Cl8 Cl 0.28580(4) 0.12725(4) 0.35952(2) 0.02689(11) Uani 1 1 d . . . . .
B8 B 0.37508(16) 0.22507(18) 0.38008(8) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.3587(2) 0.1623(2) 0.13158(12) 0.0525(8) Uani 1 1 d . . . . .
H9A H 0.3715 0.1221 0.1040 0.079 Uiso 1 1 calc R U . . .
H9B H 0.3135 0.1229 0.1469 0.079 Uiso 1 1 calc R U . . .
H9C H 0.4197 0.1735 0.1550 0.079 Uiso 1 1 calc R U . . .
Cl9 Cl 0.33543(5) 0.33780(5) 0.27975(2) 0.03584(14) Uani 1 1 d . . . . .
B9 B 0.40159(18) 0.32631(18) 0.34006(8) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.34228(15) 0.46706(16) 0.06504(7) 0.0228(4) Uani 1 1 d . . . . .
H10 H 0.3411 0.5068 0.0954 0.027 Uiso 1 1 calc R U . . .
Cl10 Cl 0.60139(5) 0.40559(5) 0.31882(2) 0.03675(14) Uani 1 1 d . . . . .
B10 B 0.52875(18) 0.35865(19) 0.35863(8) 0.0227(5) Uani 1 1 d . . . . .
C11 C 0.23737(16) 0.45778(19) 0.03677(8) 0.0306(5) Uani 1 1 d . . . . .
H11A H 0.2109 0.5284 0.0285 0.046 Uiso 1 1 calc R U . . .
H11B H 0.1983 0.4216 0.0566 0.046 Uiso 1 1 calc R U . . .
H11C H 0.2359 0.4174 0.0072 0.046 Uiso 1 1 calc R U . . .
B11 B 0.48872(17) 0.22457(18) 0.36119(8) 0.0191(5) Uani 1 1 d . . . . .
C12 C 0.40584(18) 0.5290(2) 0.03727(10) 0.0400(6) Uani 1 1 d . . . . .
H12A H 0.4072 0.4927 0.0069 0.060 Uiso 1 1 calc R U . . .
H12B H 0.4719 0.5338 0.0567 0.060 Uiso 1 1 calc R U . . .
H12C H 0.3792 0.6001 0.0304 0.060 Uiso 1 1 calc R U . . .
C13 C 0.81013(15) 0.34388(17) 0.12748(8) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.8171 0.3795 0.1595 0.030 Uiso 1 1 calc R U . . .
C14 C 0.78099(18) 0.42813(18) 0.08853(9) 0.0339(5) Uani 1 1 d . . . . .
H14A H 0.7766 0.3962 0.0566 0.051 Uiso 1 1 calc R U . . .
H14B H 0.8298 0.4843 0.0933 0.051 Uiso 1 1 calc R U . . .
H14C H 0.7179 0.4578 0.0907 0.051 Uiso 1 1 calc R U . . .
C15 C 0.90815(16) 0.2937(2) 0.12561(10) 0.0372(6) Uani 1 1 d . . . . .
H15A H 0.9024 0.2539 0.0955 0.056 Uiso 1 1 calc R U . . .
H15B H 0.9276 0.2459 0.1531 0.056 Uiso 1 1 calc R U . . .
H15C H 0.9571 0.3491 0.1270 0.056 Uiso 1 1 calc R U . . .
C16 C 0.74929(16) 0.14433(17) 0.16639(8) 0.0275(5) Uani 1 1 d . . . . .
H16 H 0.8101 0.1119 0.1600 0.033 Uiso 1 1 calc R U . . .
C17 C 0.67119(19) 0.0588(2) 0.16001(11) 0.0460(7) Uani 1 1 d . . . . .
H17A H 0.6588 0.0326 0.1268 0.069 Uiso 1 1 calc R U . . .
H17B H 0.6113 0.0884 0.1669 0.069 Uiso 1 1 calc R U . . .
H17C H 0.6934 0.0005 0.1823 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7714(2) 0.1885(2) 0.21770(9) 0.0451(7) Uani 1 1 d . . . . .
H18A H 0.8227 0.2418 0.2206 0.068 Uiso 1 1 calc R U . . .
H18B H 0.7930 0.1312 0.2406 0.068 Uiso 1 1 calc R U . . .
H18C H 0.7128 0.2208 0.2247 0.068 Uiso 1 1 calc R U . . .
C19 C 0.55389(17) 0.55820(17) 0.17923(8) 0.0291(5) Uani 1 1 d . . . . .
C20 C 0.47617(18) 0.6026(2) 0.19364(11) 0.0438(7) Uani 1 1 d . . . . .
H20 H 0.4350 0.5616 0.2090 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4593(2) 0.7106(2) 0.18499(12) 0.0527(8) Uani 1 1 d . . . . .
H21 H 0.4057 0.7437 0.1944 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5192(2) 0.7683(2) 0.16320(11) 0.0510(7) Uani 1 1 d . . . . .
H22 H 0.5065 0.8412 0.1572 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5975(3) 0.7228(2) 0.14983(10) 0.0537(8) Uani 1 1 d . . . . .
H23 H 0.6394 0.7643 0.1351 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6159(2) 0.6160(2) 0.15770(9) 0.0430(6) Uani 1 1 d . . . . .
H24 H 0.6699 0.5835 0.1485 0.052 Uiso 1 1 calc R U . . .
C25 C 0.43670(15) 0.40347(15) 0.43356(7) 0.0205(4) Uani 1 1 d . . . . .
H25 H 0.4211 0.4572 0.4551 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4402(2) 0.0202(2) 0.26141(9) 0.0431(7) 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
Pd1 C1 1.990(2) . ?
Pd1 P2 2.2921(10) . ?
Pd1 P1 2.3033(10) . ?
Pd1 Br1 2.5456(9) . ?
Cl1 B1 1.767(2) . ?
F1 C4 1.357(2) . ?
B1 C25 1.714(3) . ?
B1 B6 1.776(3) . ?
B1 B10 1.781(3) . ?
B1 B2 1.787(3) . ?
B1 B5 1.793(3) . ?
S1 O5 1.4135(19) . ?
S1 O4 1.4151(17) . ?
S1 O3 1.5290(16) . ?
S1 C26 1.837(3) . ?
Br1 C19 1.922(2) . ?
P1 O1 1.6459(16) . ?
P1 C10 1.817(2) . ?
P1 C7 1.820(2) . ?
O1 C2 1.383(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.392(3) . ?
Cl2 B2 1.769(2) . ?
F2 C26 1.322(3) . ?
B2 C25 1.718(3) . ?
B2 B7 1.780(3) . ?
B2 B6 1.781(3) . ?
B2 B3 1.788(3) . ?
P2 O2 1.6461(16) . ?
P2 C13 1.818(2) . ?
P2 C16 1.819(2) . ?
O2 C6 1.384(2) . ?
C2 C3 1.395(3) . ?
F3 C26 1.319(3) . ?
Cl3 B3 1.765(2) . ?
B3 C25 1.719(3) . ?
B3 B8 1.772(3) . ?
B3 B7 1.774(3) . ?
B3 B4 1.784(3) . ?
O3 B11 1.444(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
Cl5 B5 1.769(2) . ?
C5 C4 1.377(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
B5 C25 1.721(3) . ?
B5 B9 1.777(3) . ?
B5 B10 1.780(4) . ?
B5 B4 1.791(3) . ?
F4 C26 1.312(3) . ?
Cl4 B4 1.765(3) . ?
B4 C25 1.714(3) . ?
B4 B8 1.771(3) . ?
B4 B9 1.783(4) . ?
Cl6 B6 1.778(2) . ?
B6 B11 1.798(3) . ?
B6 B10 1.798(3) . ?
B6 B7 1.802(3) . ?
Cl7 B7 1.772(2) . ?
B7 B8 1.795(3) . ?
B7 B11 1.804(3) . ?
C7 C8 1.519(3) . ?
C7 C9 1.529(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl8 B8 1.776(2) . ?
B8 B11 1.792(3) . ?
B8 B9 1.803(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl9 B9 1.774(2) . ?
B9 B11 1.795(3) . ?
B9 B10 1.807(3) . ?
C10 C12 1.528(3) . ?
C10 C11 1.532(3) . ?
C10 H10 1.0000 . ?
Cl10 B10 1.777(2) . ?
B10 B11 1.797(3) . ?
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 C14 1.529(3) . ?
C13 C15 1.532(3) . ?
C13 H13 1.0000 . ?
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 C18 1.528(3) . ?
C16 C17 1.529(3) . ?
C16 H16 1.0000 . ?
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 C20 1.368(3) . ?
C19 C24 1.377(4) . ?
C20 C21 1.402(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.359(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9700 . ?

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
C1 Pd1 P2 79.95(6) . . ?
C1 Pd1 P1 80.20(6) . . ?
P2 Pd1 P1 159.77(2) . . ?
C1 Pd1 Br1 176.90(6) . . ?
P2 Pd1 Br1 97.327(18) . . ?
P1 Pd1 Br1 102.410(18) . . ?
C25 B1 Cl1 121.29(15) . . ?
C25 B1 B6 104.74(15) . . ?
Cl1 B1 B6 125.15(16) . . ?
C25 B1 B10 104.80(16) . . ?
Cl1 B1 B10 124.63(15) . . ?
B6 B1 B10 60.73(13) . . ?
C25 B1 B2 58.73(12) . . ?
Cl1 B1 B2 120.35(15) . . ?
B6 B1 B2 59.98(13) . . ?
B10 B1 B2 108.69(16) . . ?
C25 B1 B5 58.73(13) . . ?
Cl1 B1 B5 119.99(15) . . ?
B6 B1 B5 108.29(16) . . ?
B10 B1 B5 59.77(14) . . ?
B2 B1 B5 108.21(16) . . ?
O5 S1 O4 121.08(11) . . ?
O5 S1 O3 108.75(10) . . ?
O4 S1 O3 113.31(9) . . ?
O5 S1 C26 105.65(14) . . ?
O4 S1 C26 106.79(12) . . ?
O3 S1 C26 98.50(11) . . ?
C19 Br1 Pd1 107.34(7) . . ?
O1 P1 C10 102.65(9) . . ?
O1 P1 C7 101.70(10) . . ?
C10 P1 C7 107.78(10) . . ?
O1 P1 Pd1 104.00(6) . . ?
C10 P1 Pd1 122.54(7) . . ?
C7 P1 Pd1 115.13(8) . . ?
C2 O1 P1 114.96(13) . . ?
C2 C1 C6 117.33(18) . . ?
C2 C1 Pd1 121.23(15) . . ?
C6 C1 Pd1 121.40(14) . . ?
C25 B2 Cl2 120.57(15) . . ?
C25 B2 B7 104.54(15) . . ?
Cl2 B2 B7 125.72(15) . . ?
C25 B2 B6 104.39(16) . . ?
Cl2 B2 B6 125.71(16) . . ?
B7 B2 B6 60.81(13) . . ?
C25 B2 B1 58.53(13) . . ?
Cl2 B2 B1 119.88(15) . . ?
B7 B2 B1 108.40(16) . . ?
B6 B2 B1 59.72(13) . . ?
C25 B2 B3 58.69(12) . . ?
Cl2 B2 B3 120.14(15) . . ?
B7 B2 B3 59.64(12) . . ?
B6 B2 B3 108.19(16) . . ?
B1 B2 B3 107.96(16) . . ?
O2 P2 C13 103.51(9) . . ?
O2 P2 C16 102.24(10) . . ?
C13 P2 C16 108.82(10) . . ?
O2 P2 Pd1 104.59(5) . . ?
C13 P2 Pd1 117.04(8) . . ?
C16 P2 Pd1 118.27(8) . . ?
C6 O2 P2 114.37(12) . . ?
O1 C2 C1 119.53(17) . . ?
O1 C2 C3 117.90(18) . . ?
C1 C2 C3 122.57(19) . . ?
C25 B3 Cl3 120.30(15) . . ?
C25 B3 B8 104.44(15) . . ?
Cl3 B3 B8 125.97(15) . . ?
C25 B3 B7 104.73(16) . . ?
Cl3 B3 B7 125.66(15) . . ?
B8 B3 B7 60.81(13) . . ?
C25 B3 B4 58.55(12) . . ?
Cl3 B3 B4 119.90(15) . . ?
B8 B3 B4 59.75(13) . . ?
B7 B3 B4 108.52(16) . . ?
C25 B3 B2 58.63(12) . . ?
Cl3 B3 B2 119.74(15) . . ?
B8 B3 B2 108.42(16) . . ?
B7 B3 B2 59.96(13) . . ?
B4 B3 B2 108.02(16) . . ?
B11 O3 S1 137.57(14) . . ?
C4 C3 C2 116.46(19) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C4 C5 C6 116.53(19) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
C25 B5 Cl5 121.09(16) . . ?
C25 B5 B9 104.73(16) . . ?
Cl5 B5 B9 124.90(16) . . ?
C25 B5 B10 104.55(16) . . ?
Cl5 B5 B10 125.26(16) . . ?
B9 B5 B10 61.05(14) . . ?
C25 B5 B4 58.38(13) . . ?
Cl5 B5 B4 120.13(16) . . ?
B9 B5 B4 59.95(14) . . ?
B10 B5 B4 108.47(17) . . ?
C25 B5 B1 58.37(13) . . ?
Cl5 B5 B1 120.47(15) . . ?
B9 B5 B1 108.53(17) . . ?
B10 B5 B1 59.79(14) . . ?
B4 B5 B1 107.52(16) . . ?
C25 B4 Cl4 121.18(16) . . ?
C25 B4 B8 104.69(16) . . ?
Cl4 B4 B8 124.35(15) . . ?
C25 B4 B9 104.78(17) . . ?
Cl4 B4 B9 125.53(16) . . ?
B8 B4 B9 60.96(13) . . ?
C25 B4 B3 58.84(13) . . ?
Cl4 B4 B3 118.99(16) . . ?
B8 B4 B3 59.79(13) . . ?
B9 B4 B3 108.75(17) . . ?
C25 B4 B5 58.76(13) . . ?
Cl4 B4 B5 121.27(16) . . ?
B8 B4 B5 108.33(17) . . ?
B9 B4 B5 59.63(14) . . ?
B3 B4 B5 108.30(16) . . ?
F1 C4 C5 117.81(18) . . ?
F1 C4 C3 117.85(18) . . ?
C5 C4 C3 124.34(19) . . ?
O2 C6 C5 118.14(17) . . ?
O2 C6 C1 119.10(17) . . ?
C5 C6 C1 122.76(18) . . ?
B1 B6 Cl6 122.47(15) . . ?
B1 B6 B2 60.29(13) . . ?
Cl6 B6 B2 122.10(15) . . ?
B1 B6 B11 107.44(16) . . ?
Cl6 B6 B11 121.51(15) . . ?
B2 B6 B11 107.55(16) . . ?
B1 B6 B10 59.76(13) . . ?
Cl6 B6 B10 121.59(15) . . ?
B2 B6 B10 108.16(16) . . ?
B11 B6 B10 59.96(13) . . ?
B1 B6 B7 107.86(16) . . ?
Cl6 B6 B7 121.30(15) . . ?
B2 B6 B7 59.56(13) . . ?
B11 B6 B7 60.15(12) . . ?
B10 B6 B7 108.33(16) . . ?
Cl7 B7 B3 121.72(14) . . ?
Cl7 B7 B2 122.34(15) . . ?
B3 B7 B2 60.40(13) . . ?
Cl7 B7 B8 121.41(14) . . ?
B3 B7 B8 59.54(13) . . ?
B2 B7 B8 107.76(16) . . ?
Cl7 B7 B6 122.35(15) . . ?
B3 B7 B6 107.85(16) . . ?
B2 B7 B6 59.63(13) . . ?
B8 B7 B6 107.65(15) . . ?
Cl7 B7 B11 122.03(15) . . ?
B3 B7 B11 107.27(16) . . ?
B2 B7 B11 107.32(15) . . ?
B8 B7 B11 59.74(13) . . ?
B6 B7 B11 59.79(12) . . ?
C8 C7 C9 111.0(2) . . ?
C8 C7 P1 112.18(16) . . ?
C9 C7 P1 109.33(17) . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
P1 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B4 B8 B3 60.46(13) . . ?
B4 B8 Cl8 122.33(15) . . ?
B3 B8 Cl8 122.38(15) . . ?
B4 B8 B11 107.64(16) . . ?
B3 B8 B11 107.87(15) . . ?
Cl8 B8 B11 121.06(15) . . ?
B4 B8 B7 108.16(16) . . ?
B3 B8 B7 59.66(13) . . ?
Cl8 B8 B7 121.36(15) . . ?
B11 B8 B7 60.39(13) . . ?
B4 B8 B9 59.84(14) . . ?
B3 B8 B9 108.39(16) . . ?
Cl8 B8 B9 121.09(15) . . ?
B11 B8 B9 59.92(13) . . ?
B7 B8 B9 108.55(16) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Cl9 B9 B5 120.63(15) . . ?
Cl9 B9 B4 119.75(16) . . ?
B5 B9 B4 60.41(14) . . ?
Cl9 B9 B11 124.45(16) . . ?
B5 B9 B11 107.31(16) . . ?
B4 B9 B11 107.00(16) . . ?
Cl9 B9 B8 121.90(15) . . ?
B5 B9 B8 107.55(16) . . ?
B4 B9 B8 59.20(13) . . ?
B11 B9 B8 59.75(13) . . ?
Cl9 B9 B10 123.49(15) . . ?
B5 B9 B10 59.57(13) . . ?
B4 B9 B10 107.67(16) . . ?
B11 B9 B10 59.85(13) . . ?
B8 B9 B10 107.57(16) . . ?
C12 C10 C11 112.10(18) . . ?
C12 C10 P1 110.47(15) . . ?
C11 C10 P1 111.46(15) . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
P1 C10 H10 107.5 . . ?
Cl10 B10 B5 120.76(16) . . ?
Cl10 B10 B1 119.08(15) . . ?
B5 B10 B1 60.44(13) . . ?
Cl10 B10 B11 124.73(16) . . ?
B5 B10 B11 107.10(16) . . ?
B1 B10 B11 107.27(16) . . ?
Cl10 B10 B6 121.16(16) . . ?
B5 B10 B6 107.85(16) . . ?
B1 B10 B6 59.51(13) . . ?
B11 B10 B6 60.00(13) . . ?
Cl10 B10 B9 124.02(15) . . ?
B5 B10 B9 59.39(14) . . ?
B1 B10 B9 107.73(17) . . ?
B11 B10 B9 59.76(13) . . ?
B6 B10 B9 107.90(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 B11 B8 118.01(16) . . ?
O3 B11 B9 127.58(17) . . ?
B8 B11 B9 60.33(13) . . ?
O3 B11 B10 128.62(18) . . ?
B8 B11 B10 108.46(16) . . ?
B9 B11 B10 60.39(13) . . ?
O3 B11 B6 119.35(18) . . ?
B8 B11 B6 107.96(16) . . ?
B9 B11 B6 108.43(16) . . ?
B10 B11 B6 60.04(13) . . ?
O3 B11 B7 113.04(17) . . ?
B8 B11 B7 59.87(12) . . ?
B9 B11 B7 108.46(16) . . ?
B10 B11 B7 108.32(15) . . ?
B6 B11 B7 60.05(12) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 111.90(19) . . ?
C14 C13 P2 108.73(15) . . ?
C15 C13 P2 113.45(16) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
P2 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.8(2) . . ?
C18 C16 P2 111.02(17) . . ?
C17 C16 P2 109.71(16) . . ?
C18 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
P2 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 122.4(2) . . ?
C20 C19 Br1 118.6(2) . . ?
C24 C19 Br1 118.85(18) . . ?
C19 C20 C21 117.8(3) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 118.4(3) . . ?
C19 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
B4 C25 B1 114.94(16) . . ?
B4 C25 B2 114.72(16) . . ?
B1 C25 B2 62.74(13) . . ?
B4 C25 B3 62.61(13) . . ?
B1 C25 B3 114.70(16) . . ?
B2 C25 B3 62.68(13) . . ?
B4 C25 B5 62.86(13) . . ?
B1 C25 B5 62.91(13) . . ?
B2 C25 B5 114.94(16) . . ?
B3 C25 B5 114.78(16) . . ?
B4 C25 H25 117.6 . . ?
B1 C25 H25 117.6 . . ?
B2 C25 H25 117.7 . . ?
B3 C25 H25 117.8 . . ?
B5 C25 H25 117.5 . . ?
F4 C26 F3 109.5(3) . . ?
F4 C26 F2 108.9(2) . . ?
F3 C26 F2 109.2(2) . . ?
F4 C26 S1 110.74(17) . . ?
F3 C26 S1 110.70(19) . . ?
F2 C26 S1 107.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 P1 O1 C2 131.05(16) . . . . ?
C7 P1 O1 C2 -117.48(16) . . . . ?
Pd1 P1 O1 C2 2.43(16) . . . . ?
Cl1 B1 B2 C25 110.40(19) . . . . ?
B6 B1 B2 C25 -134.00(16) . . . . ?
B10 B1 B2 C25 -96.32(17) . . . . ?
B5 B1 B2 C25 -32.96(15) . . . . ?
C25 B1 B2 Cl2 -109.64(18) . . . . ?
Cl1 B1 B2 Cl2 0.8(3) . . . . ?
B6 B1 B2 Cl2 116.36(19) . . . . ?
B10 B1 B2 Cl2 154.04(16) . . . . ?
B5 B1 B2 Cl2 -142.60(16) . . . . ?
C25 B1 B2 B7 96.12(17) . . . . ?
Cl1 B1 B2 B7 -153.48(16) . . . . ?
B6 B1 B2 B7 -37.88(15) . . . . ?
B10 B1 B2 B7 -0.2(2) . . . . ?
B5 B1 B2 B7 63.2(2) . . . . ?
C25 B1 B2 B6 134.00(16) . . . . ?
Cl1 B1 B2 B6 -115.60(19) . . . . ?
B10 B1 B2 B6 37.68(16) . . . . ?
B5 B1 B2 B6 101.04(17) . . . . ?
C25 B1 B2 B3 32.99(15) . . . . ?
Cl1 B1 B2 B3 143.39(16) . . . . ?
B6 B1 B2 B3 -101.00(17) . . . . ?
B10 B1 B2 B3 -63.3(2) . . . . ?
B5 B1 B2 B3 0.0(2) . . . . ?
C13 P2 O2 C6 -131.23(14) . . . . ?
C16 P2 O2 C6 115.71(14) . . . . ?
Pd1 P2 O2 C6 -8.15(14) . . . . ?
P1 O1 C2 C1 -3.4(3) . . . . ?
P1 O1 C2 C3 176.09(16) . . . . ?
C6 C1 C2 O1 -179.61(18) . . . . ?
Pd1 C1 C2 O1 2.7(3) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
Pd1 C1 C2 C3 -176.79(17) . . . . ?
Cl2 B2 B3 C25 109.59(18) . . . . ?
B7 B2 B3 C25 -134.16(16) . . . . ?
B6 B2 B3 C25 -96.10(17) . . . . ?
B1 B2 B3 C25 -32.93(15) . . . . ?
C25 B2 B3 Cl3 -109.40(18) . . . . ?
Cl2 B2 B3 Cl3 0.2(2) . . . . ?
B7 B2 B3 Cl3 116.44(18) . . . . ?
B6 B2 B3 Cl3 154.50(15) . . . . ?
B1 B2 B3 Cl3 -142.33(15) . . . . ?
C25 B2 B3 B8 96.01(17) . . . . ?
Cl2 B2 B3 B8 -154.39(15) . . . . ?
B7 B2 B3 B8 -38.15(15) . . . . ?
B6 B2 B3 B8 -0.1(2) . . . . ?
B1 B2 B3 B8 63.1(2) . . . . ?
C25 B2 B3 B7 134.16(16) . . . . ?
Cl2 B2 B3 B7 -116.25(18) . . . . ?
B6 B2 B3 B7 38.06(15) . . . . ?
B1 B2 B3 B7 101.23(17) . . . . ?
C25 B2 B3 B4 32.75(15) . . . . ?
Cl2 B2 B3 B4 142.35(16) . . . . ?
B7 B2 B3 B4 -101.40(17) . . . . ?
B6 B2 B3 B4 -63.3(2) . . . . ?
B1 B2 B3 B4 -0.2(2) . . . . ?
O5 S1 O3 B11 127.7(2) . . . . ?
O4 S1 O3 B11 -10.0(2) . . . . ?
C26 S1 O3 B11 -122.5(2) . . . . ?
O1 C2 C3 C4 179.99(19) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
Cl1 B1 B5 C25 -110.55(18) . . . . ?
B6 B1 B5 C25 96.48(17) . . . . ?
B10 B1 B5 C25 134.43(16) . . . . ?
B2 B1 B5 C25 32.96(15) . . . . ?
C25 B1 B5 Cl5 109.95(19) . . . . ?
Cl1 B1 B5 Cl5 -0.6(3) . . . . ?
B6 B1 B5 Cl5 -153.58(16) . . . . ?
B10 B1 B5 Cl5 -115.63(19) . . . . ?
B2 B1 B5 Cl5 142.91(16) . . . . ?
C25 B1 B5 B9 -96.23(17) . . . . ?
Cl1 B1 B5 B9 153.22(16) . . . . ?
B6 B1 B5 B9 0.2(2) . . . . ?
B10 B1 B5 B9 38.19(16) . . . . ?
B2 B1 B5 B9 -63.3(2) . . . . ?
C25 B1 B5 B10 -134.43(16) . . . . ?
Cl1 B1 B5 B10 115.02(19) . . . . ?
B6 B1 B5 B10 -37.95(15) . . . . ?
B2 B1 B5 B10 -101.47(18) . . . . ?
C25 B1 B5 B4 -32.84(15) . . . . ?
Cl1 B1 B5 B4 -143.40(16) . . . . ?
B6 B1 B5 B4 63.6(2) . . . . ?
B10 B1 B5 B4 101.58(18) . . . . ?
B2 B1 B5 B4 0.1(2) . . . . ?
Cl3 B3 B4 C25 109.30(18) . . . . ?
B8 B3 B4 C25 -134.02(17) . . . . ?
B7 B3 B4 C25 -96.28(17) . . . . ?
B2 B3 B4 C25 -32.78(15) . . . . ?
C25 B3 B4 Cl4 -110.89(19) . . . . ?
Cl3 B3 B4 Cl4 -1.6(2) . . . . ?
B8 B3 B4 Cl4 115.08(18) . . . . ?
B7 B3 B4 Cl4 152.82(15) . . . . ?
B2 B3 B4 Cl4 -143.68(16) . . . . ?
C25 B3 B4 B8 134.02(17) . . . . ?
Cl3 B3 B4 B8 -116.68(18) . . . . ?
B7 B3 B4 B8 37.74(15) . . . . ?
B2 B3 B4 B8 101.24(17) . . . . ?
C25 B3 B4 B9 96.29(18) . . . . ?
Cl3 B3 B4 B9 -154.41(15) . . . . ?
B8 B3 B4 B9 -37.74(15) . . . . ?
B7 B3 B4 B9 0.0(2) . . . . ?
B2 B3 B4 B9 63.5(2) . . . . ?
C25 B3 B4 B5 33.03(15) . . . . ?
Cl3 B3 B4 B5 142.33(16) . . . . ?
B8 B3 B4 B5 -100.99(18) . . . . ?
B7 B3 B4 B5 -63.3(2) . . . . ?
B2 B3 B4 B5 0.2(2) . . . . ?
Cl5 B5 B4 C25 -110.10(19) . . . . ?
B9 B5 B4 C25 134.52(17) . . . . ?
B10 B5 B4 C25 96.04(17) . . . . ?
B1 B5 B4 C25 32.84(15) . . . . ?
C25 B5 B4 Cl4 109.88(19) . . . . ?
Cl5 B5 B4 Cl4 -0.2(3) . . . . ?
B9 B5 B4 Cl4 -115.6(2) . . . . ?
B10 B5 B4 Cl4 -154.07(16) . . . . ?
B1 B5 B4 Cl4 142.72(17) . . . . ?
C25 B5 B4 B8 -96.40(17) . . . . ?
Cl5 B5 B4 B8 153.50(16) . . . . ?
B9 B5 B4 B8 38.12(16) . . . . ?
B10 B5 B4 B8 -0.4(2) . . . . ?
B1 B5 B4 B8 -63.6(2) . . . . ?
C25 B5 B4 B9 -134.52(17) . . . . ?
Cl5 B5 B4 B9 115.38(19) . . . . ?
B10 B5 B4 B9 -38.47(16) . . . . ?
B1 B5 B4 B9 -101.68(18) . . . . ?
C25 B5 B4 B3 -33.06(15) . . . . ?
Cl5 B5 B4 B3 -143.17(16) . . . . ?
B9 B5 B4 B3 101.46(18) . . . . ?
B10 B5 B4 B3 63.0(2) . . . . ?
B1 B5 B4 B3 -0.2(2) . . . . ?
C6 C5 C4 F1 -179.21(18) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C2 C3 C4 F1 179.45(19) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
P2 O2 C6 C5 -171.95(15) . . . . ?
P2 O2 C6 C1 7.5(2) . . . . ?
C4 C5 C6 O2 179.49(18) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C2 C1 C6 O2 179.89(18) . . . . ?
Pd1 C1 C6 O2 -2.4(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
Pd1 C1 C6 C5 177.04(15) . . . . ?
C25 B1 B6 Cl6 -150.71(15) . . . . ?
Cl1 B1 B6 Cl6 -3.4(3) . . . . ?
B10 B1 B6 Cl6 110.35(18) . . . . ?
B2 B1 B6 Cl6 -111.23(19) . . . . ?
B5 B1 B6 Cl6 147.87(16) . . . . ?
C25 B1 B6 B2 -39.48(14) . . . . ?
Cl1 B1 B6 B2 107.9(2) . . . . ?
B10 B1 B6 B2 -138.42(17) . . . . ?
B5 B1 B6 B2 -100.90(18) . . . . ?
C25 B1 B6 B11 61.17(19) . . . . ?
Cl1 B1 B6 B11 -151.48(16) . . . . ?
B10 B1 B6 B11 -37.77(15) . . . . ?
B2 B1 B6 B11 100.65(17) . . . . ?
B5 B1 B6 B11 -0.3(2) . . . . ?
C25 B1 B6 B10 98.94(17) . . . . ?
Cl1 B1 B6 B10 -113.7(2) . . . . ?
B2 B1 B6 B10 138.42(17) . . . . ?
B5 B1 B6 B10 37.52(16) . . . . ?
C25 B1 B6 B7 -2.3(2) . . . . ?
Cl1 B1 B6 B7 145.06(16) . . . . ?
B10 B1 B6 B7 -101.23(17) . . . . ?
B2 B1 B6 B7 37.19(15) . . . . ?
B5 B1 B6 B7 -63.7(2) . . . . ?
C25 B2 B6 B1 39.30(14) . . . . ?
Cl2 B2 B6 B1 -106.90(19) . . . . ?
B7 B2 B6 B1 138.14(16) . . . . ?
B3 B2 B6 B1 100.60(17) . . . . ?
C25 B2 B6 Cl6 151.13(15) . . . . ?
Cl2 B2 B6 Cl6 4.9(3) . . . . ?
B7 B2 B6 Cl6 -110.04(18) . . . . ?
B1 B2 B6 Cl6 111.82(18) . . . . ?
B3 B2 B6 Cl6 -147.58(15) . . . . ?
C25 B2 B6 B11 -61.15(19) . . . . ?
Cl2 B2 B6 B11 152.65(16) . . . . ?
B7 B2 B6 B11 37.69(15) . . . . ?
B1 B2 B6 B11 -100.45(17) . . . . ?
B3 B2 B6 B11 0.1(2) . . . . ?
C25 B2 B6 B10 2.2(2) . . . . ?
Cl2 B2 B6 B10 -144.02(16) . . . . ?
B7 B2 B6 B10 101.02(17) . . . . ?
B1 B2 B6 B10 -37.11(15) . . . . ?
B3 B2 B6 B10 63.48(19) . . . . ?
C25 B2 B6 B7 -98.83(16) . . . . ?
Cl2 B2 B6 B7 115.0(2) . . . . ?
B1 B2 B6 B7 -138.14(16) . . . . ?
B3 B2 B6 B7 -37.54(15) . . . . ?
C25 B3 B7 Cl7 151.14(14) . . . . ?
Cl3 B3 B7 Cl7 5.0(3) . . . . ?
B8 B3 B7 Cl7 -110.32(17) . . . . ?
B4 B3 B7 Cl7 -147.60(15) . . . . ?
B2 B3 B7 Cl7 111.85(18) . . . . ?
C25 B3 B7 B2 39.30(14) . . . . ?
Cl3 B3 B7 B2 -106.88(19) . . . . ?
B8 B3 B7 B2 137.83(16) . . . . ?
B4 B3 B7 B2 100.56(17) . . . . ?
C25 B3 B7 B8 -98.54(16) . . . . ?
Cl3 B3 B7 B8 115.29(19) . . . . ?
B4 B3 B7 B8 -37.28(15) . . . . ?
B2 B3 B7 B8 -137.83(16) . . . . ?
C25 B3 B7 B6 1.8(2) . . . . ?
Cl3 B3 B7 B6 -144.33(16) . . . . ?
B8 B3 B7 B6 100.38(16) . . . . ?
B4 B3 B7 B6 63.11(19) . . . . ?
B2 B3 B7 B6 -37.45(15) . . . . ?
C25 B3 B7 B11 -61.19(18) . . . . ?
Cl3 B3 B7 B11 152.63(16) . . . . ?
B8 B3 B7 B11 37.35(14) . . . . ?
B4 B3 B7 B11 0.1(2) . . . . ?
B2 B3 B7 B11 -100.49(16) . . . . ?
C25 B2 B7 Cl7 -150.14(15) . . . . ?
Cl2 B2 B7 Cl7 -3.7(3) . . . . ?
B6 B2 B7 Cl7 111.28(18) . . . . ?
B1 B2 B7 Cl7 148.68(16) . . . . ?
B3 B2 B7 Cl7 -110.85(18) . . . . ?
C25 B2 B7 B3 -39.29(14) . . . . ?
Cl2 B2 B7 B3 107.19(19) . . . . ?
B6 B2 B7 B3 -137.87(16) . . . . ?
B1 B2 B7 B3 -100.47(17) . . . . ?
C25 B2 B7 B8 -1.9(2) . . . . ?
Cl2 B2 B7 B8 144.60(16) . . . . ?
B6 B2 B7 B8 -100.45(17) . . . . ?
B1 B2 B7 B8 -63.1(2) . . . . ?
B3 B2 B7 B8 37.42(15) . . . . ?
C25 B2 B7 B6 98.58(17) . . . . ?
Cl2 B2 B7 B6 -114.9(2) . . . . ?
B1 B2 B7 B6 37.40(15) . . . . ?
B3 B2 B7 B6 137.87(16) . . . . ?
C25 B2 B7 B11 61.10(19) . . . . ?
Cl2 B2 B7 B11 -152.42(16) . . . . ?
B6 B2 B7 B11 -37.47(15) . . . . ?
B1 B2 B7 B11 -0.1(2) . . . . ?
B3 B2 B7 B11 100.39(17) . . . . ?
B1 B6 B7 Cl7 -148.78(15) . . . . ?
Cl6 B6 B7 Cl7 0.1(2) . . . . ?
B2 B6 B7 Cl7 -111.27(18) . . . . ?
B11 B6 B7 Cl7 110.96(18) . . . . ?
B10 B6 B7 Cl7 148.00(15) . . . . ?
B1 B6 B7 B3 0.3(2) . . . . ?
Cl6 B6 B7 B3 149.14(15) . . . . ?
B2 B6 B7 B3 37.79(15) . . . . ?
B11 B6 B7 B3 -99.98(17) . . . . ?
B10 B6 B7 B3 -62.94(19) . . . . ?
B1 B6 B7 B2 -37.51(15) . . . . ?
Cl6 B6 B7 B2 111.35(18) . . . . ?
B11 B6 B7 B2 -137.78(17) . . . . ?
B10 B6 B7 B2 -100.73(17) . . . . ?
B1 B6 B7 B8 63.12(19) . . . . ?
Cl6 B6 B7 B8 -148.02(15) . . . . ?
B2 B6 B7 B8 100.63(17) . . . . ?
B11 B6 B7 B8 -37.14(15) . . . . ?
B10 B6 B7 B8 -0.1(2) . . . . ?
B1 B6 B7 B11 100.26(17) . . . . ?
Cl6 B6 B7 B11 -110.87(18) . . . . ?
B2 B6 B7 B11 137.78(17) . . . . ?
B10 B6 B7 B11 37.05(15) . . . . ?
O1 P1 C7 C8 -160.92(17) . . . . ?
C10 P1 C7 C8 -53.4(2) . . . . ?
Pd1 P1 C7 C8 87.37(18) . . . . ?
O1 P1 C7 C9 75.47(19) . . . . ?
C10 P1 C7 C9 -176.99(18) . . . . ?
Pd1 P1 C7 C9 -36.2(2) . . . . ?
C25 B4 B8 B3 39.50(15) . . . . ?
Cl4 B4 B8 B3 -106.3(2) . . . . ?
B9 B4 B8 B3 138.48(17) . . . . ?
B5 B4 B8 B3 100.95(17) . . . . ?
C25 B4 B8 Cl8 151.20(15) . . . . ?
Cl4 B4 B8 Cl8 5.4(3) . . . . ?
B9 B4 B8 Cl8 -109.82(19) . . . . ?
B3 B4 B8 Cl8 111.70(19) . . . . ?
B5 B4 B8 Cl8 -147.36(16) . . . . ?
C25 B4 B8 B11 -61.5(2) . . . . ?
Cl4 B4 B8 B11 152.71(16) . . . . ?
B9 B4 B8 B11 37.52(15) . . . . ?
B3 B4 B8 B11 -100.95(17) . . . . ?
B5 B4 B8 B11 0.0(2) . . . . ?
C25 B4 B8 B7 2.4(2) . . . . ?
Cl4 B4 B8 B7 -143.48(17) . . . . ?
B9 B4 B8 B7 101.33(17) . . . . ?
B3 B4 B8 B7 -37.14(15) . . . . ?
B5 B4 B8 B7 63.8(2) . . . . ?
C25 B4 B8 B9 -98.98(17) . . . . ?
Cl4 B4 B8 B9 115.2(2) . . . . ?
B3 B4 B8 B9 -138.48(17) . . . . ?
B5 B4 B8 B9 -37.53(15) . . . . ?
C25 B3 B8 B4 -39.30(15) . . . . ?
Cl3 B3 B8 B4 106.9(2) . . . . ?
B7 B3 B8 B4 -138.33(16) . . . . ?
B2 B3 B8 B4 -100.56(17) . . . . ?
C25 B3 B8 Cl8 -150.93(15) . . . . ?
Cl3 B3 B8 Cl8 -4.8(3) . . . . ?
B7 B3 B8 Cl8 110.05(18) . . . . ?
B4 B3 B8 Cl8 -111.62(19) . . . . ?
B2 B3 B8 Cl8 147.82(16) . . . . ?
C25 B3 B8 B11 61.25(19) . . . . ?
Cl3 B3 B8 B11 -152.60(16) . . . . ?
B7 B3 B8 B11 -37.78(15) . . . . ?
B4 B3 B8 B11 100.55(17) . . . . ?
B2 B3 B8 B11 0.0(2) . . . . ?
C25 B3 B8 B7 99.03(16) . . . . ?
Cl3 B3 B8 B7 -114.8(2) . . . . ?
B4 B3 B8 B7 138.33(16) . . . . ?
B2 B3 B8 B7 37.77(15) . . . . ?
C25 B3 B8 B9 -2.1(2) . . . . ?
Cl3 B3 B8 B9 144.01(17) . . . . ?
B7 B3 B8 B9 -101.17(17) . . . . ?
B4 B3 B8 B9 37.16(16) . . . . ?
B2 B3 B8 B9 -63.4(2) . . . . ?
Cl7 B7 B8 B4 148.32(15) . . . . ?
B3 B7 B8 B4 37.50(15) . . . . ?
B2 B7 B8 B4 -0.3(2) . . . . ?
B6 B7 B8 B4 -63.2(2) . . . . ?
B11 B7 B8 B4 -100.39(17) . . . . ?
Cl7 B7 B8 B3 110.82(18) . . . . ?
B2 B7 B8 B3 -37.80(15) . . . . ?
B6 B7 B8 B3 -100.72(17) . . . . ?
B11 B7 B8 B3 -137.88(16) . . . . ?
Cl7 B7 B8 Cl8 -0.9(2) . . . . ?
B3 B7 B8 Cl8 -111.71(18) . . . . ?
B2 B7 B8 Cl8 -149.51(15) . . . . ?
B6 B7 B8 Cl8 147.57(15) . . . . ?
B11 B7 B8 Cl8 110.41(18) . . . . ?
Cl7 B7 B8 B11 -111.29(18) . . . . ?
B3 B7 B8 B11 137.88(16) . . . . ?
B2 B7 B8 B11 100.09(16) . . . . ?
B6 B7 B8 B11 37.16(15) . . . . ?
Cl7 B7 B8 B9 -148.27(15) . . . . ?
B3 B7 B8 B9 100.90(17) . . . . ?
B2 B7 B8 B9 63.1(2) . . . . ?
B6 B7 B8 B9 0.2(2) . . . . ?
B11 B7 B8 B9 -36.98(15) . . . . ?
C25 B5 B9 Cl9 147.98(16) . . . . ?
Cl5 B5 B9 Cl9 1.4(3) . . . . ?
B10 B5 B9 Cl9 -113.32(19) . . . . ?
B4 B5 B9 Cl9 109.1(2) . . . . ?
B1 B5 B9 Cl9 -150.96(16) . . . . ?
C25 B5 B9 B4 38.89(15) . . . . ?
Cl5 B5 B9 B4 -107.7(2) . . . . ?
B10 B5 B9 B4 137.59(17) . . . . ?
B1 B5 B9 B4 99.95(18) . . . . ?
C25 B5 B9 B11 -61.2(2) . . . . ?
Cl5 B5 B9 B11 152.24(17) . . . . ?
B10 B5 B9 B11 37.50(15) . . . . ?
B4 B5 B9 B11 -100.09(17) . . . . ?
B1 B5 B9 B11 -0.1(2) . . . . ?
C25 B5 B9 B8 1.7(2) . . . . ?
Cl5 B5 B9 B8 -144.81(17) . . . . ?
B10 B5 B9 B8 100.45(17) . . . . ?
B4 B5 B9 B8 -37.14(16) . . . . ?
B1 B5 B9 B8 62.8(2) . . . . ?
C25 B5 B9 B10 -98.70(17) . . . . ?
Cl5 B5 B9 B10 114.7(2) . . . . ?
B4 B5 B9 B10 -137.59(17) . . . . ?
B1 B5 B9 B10 -37.64(16) . . . . ?
C25 B4 B9 Cl9 -149.59(15) . . . . ?
Cl4 B4 B9 Cl9 -1.8(3) . . . . ?
B8 B4 B9 Cl9 111.58(18) . . . . ?
B3 B4 B9 Cl9 148.81(15) . . . . ?
B5 B4 B9 Cl9 -110.51(18) . . . . ?
C25 B4 B9 B5 -39.09(15) . . . . ?
Cl4 B4 B9 B5 108.7(2) . . . . ?
B8 B4 B9 B5 -137.91(17) . . . . ?
B3 B4 B9 B5 -100.69(18) . . . . ?
C25 B4 B9 B11 61.53(19) . . . . ?
Cl4 B4 B9 B11 -150.67(16) . . . . ?
B8 B4 B9 B11 -37.30(15) . . . . ?
B3 B4 B9 B11 -0.1(2) . . . . ?
B5 B4 B9 B11 100.61(17) . . . . ?
C25 B4 B9 B8 98.83(16) . . . . ?
Cl4 B4 B9 B8 -113.4(2) . . . . ?
B3 B4 B9 B8 37.23(15) . . . . ?
B5 B4 B9 B8 137.91(17) . . . . ?
C25 B4 B9 B10 -1.5(2) . . . . ?
Cl4 B4 B9 B10 146.32(17) . . . . ?
B8 B4 B9 B10 -100.31(17) . . . . ?
B3 B4 B9 B10 -63.1(2) . . . . ?
B5 B4 B9 B10 37.61(15) . . . . ?
B4 B8 B9 Cl9 -108.0(2) . . . . ?
B3 B8 B9 Cl9 -145.46(17) . . . . ?
Cl8 B8 B9 Cl9 3.8(3) . . . . ?
B11 B8 B9 Cl9 114.1(2) . . . . ?
B7 B8 B9 Cl9 151.29(16) . . . . ?
B4 B8 B9 B5 37.68(16) . . . . ?
B3 B8 B9 B5 0.3(2) . . . . ?
Cl8 B8 B9 B5 149.51(16) . . . . ?
B11 B8 B9 B5 -100.19(18) . . . . ?
B7 B8 B9 B5 -63.0(2) . . . . ?
B3 B8 B9 B4 -37.43(16) . . . . ?
Cl8 B8 B9 B4 111.83(19) . . . . ?
B11 B8 B9 B4 -137.87(16) . . . . ?
B7 B8 B9 B4 -100.68(17) . . . . ?
B4 B8 B9 B11 137.87(16) . . . . ?
B3 B8 B9 B11 100.44(17) . . . . ?
Cl8 B8 B9 B11 -110.30(19) . . . . ?
B7 B8 B9 B11 37.19(15) . . . . ?
B4 B8 B9 B10 100.48(18) . . . . ?
B3 B8 B9 B10 63.1(2) . . . . ?
Cl8 B8 B9 B10 -147.69(16) . . . . ?
B11 B8 B9 B10 -37.39(15) . . . . ?
B7 B8 B9 B10 -0.2(2) . . . . ?
O1 P1 C10 C12 -72.24(17) . . . . ?
C7 P1 C10 C12 -179.12(16) . . . . ?
Pd1 P1 C10 C12 43.69(18) . . . . ?
O1 P1 C10 C11 53.09(16) . . . . ?
C7 P1 C10 C11 -53.79(17) . . . . ?
Pd1 P1 C10 C11 169.02(12) . . . . ?
C25 B5 B10 Cl10 -147.13(15) . . . . ?
Cl5 B5 B10 Cl10 -0.3(3) . . . . ?
B9 B5 B10 Cl10 113.85(19) . . . . ?
B4 B5 B10 Cl10 151.84(15) . . . . ?
B1 B5 B10 Cl10 -108.22(18) . . . . ?
C25 B5 B10 B1 -38.92(14) . . . . ?
Cl5 B5 B10 B1 107.9(2) . . . . ?
B9 B5 B10 B1 -137.93(16) . . . . ?
B4 B5 B10 B1 -99.95(17) . . . . ?
C25 B5 B10 B11 61.60(19) . . . . ?
Cl5 B5 B10 B11 -151.60(16) . . . . ?
B9 B5 B10 B11 -37.41(15) . . . . ?
B4 B5 B10 B11 0.6(2) . . . . ?
B1 B5 B10 B11 100.52(17) . . . . ?
C25 B5 B10 B6 -1.6(2) . . . . ?
Cl5 B5 B10 B6 145.18(17) . . . . ?
B9 B5 B10 B6 -100.64(17) . . . . ?
B4 B5 B10 B6 -62.6(2) . . . . ?
B1 B5 B10 B6 37.30(15) . . . . ?
C25 B5 B10 B9 99.02(17) . . . . ?
Cl5 B5 B10 B9 -114.2(2) . . . . ?
B4 B5 B10 B9 37.99(15) . . . . ?
B1 B5 B10 B9 137.93(16) . . . . ?
C25 B1 B10 Cl10 150.09(16) . . . . ?
Cl1 B1 B10 Cl10 3.4(3) . . . . ?
B6 B1 B10 Cl10 -111.07(19) . . . . ?
B2 B1 B10 Cl10 -148.42(16) . . . . ?
B5 B1 B10 Cl10 110.94(19) . . . . ?
C25 B1 B10 B5 39.15(15) . . . . ?
Cl1 B1 B10 B5 -107.5(2) . . . . ?
B6 B1 B10 B5 137.98(16) . . . . ?
B2 B1 B10 B5 100.64(18) . . . . ?
C25 B1 B10 B11 -61.1(2) . . . . ?
Cl1 B1 B10 B11 152.26(17) . . . . ?
B6 B1 B10 B11 37.75(16) . . . . ?
B2 B1 B10 B11 0.4(2) . . . . ?
B5 B1 B10 B11 -100.24(18) . . . . ?
C25 B1 B10 B6 -98.83(16) . . . . ?
Cl1 B1 B10 B6 114.5(2) . . . . ?
B2 B1 B10 B6 -37.35(15) . . . . ?
B5 B1 B10 B6 -137.98(16) . . . . ?
C25 B1 B10 B9 1.9(2) . . . . ?
Cl1 B1 B10 B9 -144.76(17) . . . . ?
B6 B1 B10 B9 100.73(17) . . . . ?
B2 B1 B10 B9 63.4(2) . . . . ?
B5 B1 B10 B9 -37.26(15) . . . . ?
B1 B6 B10 Cl10 107.64(18) . . . . ?
Cl6 B6 B10 Cl10 -4.1(3) . . . . ?
B2 B6 B10 Cl10 144.99(16) . . . . ?
B11 B6 B10 Cl10 -114.82(19) . . . . ?
B7 B6 B10 Cl10 -151.95(15) . . . . ?
B1 B6 B10 B5 -37.71(15) . . . . ?
Cl6 B6 B10 B5 -149.49(16) . . . . ?
B2 B6 B10 B5 -0.4(2) . . . . ?
B11 B6 B10 B5 99.83(18) . . . . ?
B7 B6 B10 B5 62.7(2) . . . . ?
Cl6 B6 B10 B1 -111.78(18) . . . . ?
B2 B6 B10 B1 37.35(15) . . . . ?
B11 B6 B10 B1 137.54(17) . . . . ?
B7 B6 B10 B1 100.41(17) . . . . ?
B1 B6 B10 B11 -137.54(17) . . . . ?
Cl6 B6 B10 B11 110.68(18) . . . . ?
B2 B6 B10 B11 -100.19(17) . . . . ?
B7 B6 B10 B11 -37.13(15) . . . . ?
B1 B6 B10 B9 -100.44(18) . . . . ?
Cl6 B6 B10 B9 147.78(16) . . . . ?
B2 B6 B10 B9 -63.1(2) . . . . ?
B11 B6 B10 B9 37.10(15) . . . . ?
B7 B6 B10 B9 0.0(2) . . . . ?
Cl9 B9 B10 Cl10 0.1(3) . . . . ?
B5 B9 B10 Cl10 -108.5(2) . . . . ?
B4 B9 B10 Cl10 -146.50(17) . . . . ?
B11 B9 B10 Cl10 113.7(2) . . . . ?
B8 B9 B10 Cl10 151.06(16) . . . . ?
Cl9 B9 B10 B5 108.7(2) . . . . ?
B4 B9 B10 B5 -37.99(15) . . . . ?
B11 B9 B10 B5 -137.77(17) . . . . ?
B8 B9 B10 B5 -100.42(18) . . . . ?
Cl9 B9 B10 B1 146.38(17) . . . . ?
B5 B9 B10 B1 37.73(15) . . . . ?
B4 B9 B10 B1 -0.3(2) . . . . ?
B11 B9 B10 B1 -100.04(17) . . . . ?
B8 B9 B10 B1 -62.7(2) . . . . ?
Cl9 B9 B10 B11 -113.6(2) . . . . ?
B5 B9 B10 B11 137.77(17) . . . . ?
B4 B9 B10 B11 99.78(17) . . . . ?
B8 B9 B10 B11 37.35(15) . . . . ?
Cl9 B9 B10 B6 -150.78(16) . . . . ?
B5 B9 B10 B6 100.56(18) . . . . ?
B4 B9 B10 B6 62.6(2) . . . . ?
B11 B9 B10 B6 -37.20(15) . . . . ?
B8 B9 B10 B6 0.1(2) . . . . ?
S1 O3 B11 B8 123.7(2) . . . . ?
S1 O3 B11 B9 51.1(3) . . . . ?
S1 O3 B11 B10 -28.4(3) . . . . ?
S1 O3 B11 B6 -101.9(2) . . . . ?
S1 O3 B11 B7 -169.33(16) . . . . ?
B4 B8 B11 O3 -156.96(17) . . . . ?
B3 B8 B11 O3 139.21(18) . . . . ?
Cl8 B8 B11 O3 -9.1(3) . . . . ?
B7 B8 B11 O3 101.8(2) . . . . ?
B9 B8 B11 O3 -119.5(2) . . . . ?
B4 B8 B11 B9 -37.49(15) . . . . ?
B3 B8 B11 B9 -101.31(17) . . . . ?
Cl8 B8 B11 B9 110.35(18) . . . . ?
B7 B8 B11 B9 -138.77(16) . . . . ?
B4 B8 B11 B10 0.4(2) . . . . ?
B3 B8 B11 B10 -63.46(19) . . . . ?
Cl8 B8 B11 B10 148.21(15) . . . . ?
B7 B8 B11 B10 -100.91(17) . . . . ?
B9 B8 B11 B10 37.85(15) . . . . ?
B4 B8 B11 B6 63.9(2) . . . . ?
B3 B8 B11 B6 0.1(2) . . . . ?
Cl8 B8 B11 B6 -148.23(15) . . . . ?
B7 B8 B11 B6 -37.35(15) . . . . ?
B9 B8 B11 B6 101.41(17) . . . . ?
B4 B8 B11 B7 101.28(17) . . . . ?
B3 B8 B11 B7 37.45(15) . . . . ?
Cl8 B8 B11 B7 -110.88(18) . . . . ?
B9 B8 B11 B7 138.77(16) . . . . ?
Cl9 B9 B11 O3 -5.9(3) . . . . ?
B5 B9 B11 O3 -155.31(19) . . . . ?
B4 B9 B11 O3 141.1(2) . . . . ?
B8 B9 B11 O3 104.1(2) . . . . ?
B10 B9 B11 O3 -117.9(2) . . . . ?
Cl9 B9 B11 B8 -109.98(19) . . . . ?
B5 B9 B11 B8 100.60(18) . . . . ?
B4 B9 B11 B8 37.05(15) . . . . ?
B10 B9 B11 B8 137.97(16) . . . . ?
Cl9 B9 B11 B10 112.0(2) . . . . ?
B5 B9 B11 B10 -37.38(15) . . . . ?
B4 B9 B11 B10 -100.92(17) . . . . ?
B8 B9 B11 B10 -137.97(16) . . . . ?
Cl9 B9 B11 B6 149.40(16) . . . . ?
B5 B9 B11 B6 0.0(2) . . . . ?
B4 B9 B11 B6 -63.56(19) . . . . ?
B8 B9 B11 B6 -100.62(17) . . . . ?
B10 B9 B11 B6 37.36(15) . . . . ?
Cl9 B9 B11 B7 -146.92(16) . . . . ?
B5 B9 B11 B7 63.7(2) . . . . ?
B4 B9 B11 B7 0.1(2) . . . . ?
B8 B9 B11 B7 -36.94(15) . . . . ?
B10 B9 B11 B7 101.03(17) . . . . ?
Cl10 B10 B11 O3 3.8(3) . . . . ?
B5 B10 B11 O3 153.6(2) . . . . ?
B1 B10 B11 O3 -142.8(2) . . . . ?
B6 B10 B11 O3 -105.3(2) . . . . ?
B9 B10 B11 O3 116.4(2) . . . . ?
Cl10 B10 B11 B8 -150.40(17) . . . . ?
B5 B10 B11 B8 -0.6(2) . . . . ?
B1 B10 B11 B8 63.0(2) . . . . ?
B6 B10 B11 B8 100.53(17) . . . . ?
B9 B10 B11 B8 -37.83(15) . . . . ?
Cl10 B10 B11 B9 -112.6(2) . . . . ?
B5 B10 B11 B9 37.25(15) . . . . ?
B1 B10 B11 B9 100.83(18) . . . . ?
B6 B10 B11 B9 138.36(17) . . . . ?
Cl10 B10 B11 B6 109.1(2) . . . . ?
B5 B10 B11 B6 -101.11(17) . . . . ?
B1 B10 B11 B6 -37.53(16) . . . . ?
B9 B10 B11 B6 -138.36(17) . . . . ?
Cl10 B10 B11 B7 146.15(17) . . . . ?
B5 B10 B11 B7 -64.0(2) . . . . ?
B1 B10 B11 B7 -0.4(2) . . . . ?
B6 B10 B11 B7 37.08(15) . . . . ?
B9 B10 B11 B7 -101.28(17) . . . . ?
B1 B6 B11 O3 157.83(17) . . . . ?
Cl6 B6 B11 O3 9.3(3) . . . . ?
B2 B6 B11 O3 -138.62(18) . . . . ?
B10 B6 B11 O3 120.2(2) . . . . ?
B7 B6 B11 O3 -101.20(19) . . . . ?
B1 B6 B11 B8 -63.70(19) . . . . ?
Cl6 B6 B11 B8 147.81(15) . . . . ?
B2 B6 B11 B8 -0.2(2) . . . . ?
B10 B6 B11 B8 -101.38(17) . . . . ?
B7 B6 B11 B8 37.27(15) . . . . ?
B1 B6 B11 B9 0.2(2) . . . . ?
Cl6 B6 B11 B9 -148.33(16) . . . . ?
B2 B6 B11 B9 63.72(19) . . . . ?
B10 B6 B11 B9 -37.51(15) . . . . ?
B7 B6 B11 B9 101.14(17) . . . . ?
B1 B6 B11 B10 37.68(15) . . . . ?
Cl6 B6 B11 B10 -110.81(19) . . . . ?
B2 B6 B11 B10 101.23(18) . . . . ?
B7 B6 B11 B10 138.65(17) . . . . ?
B1 B6 B11 B7 -100.97(17) . . . . ?
Cl6 B6 B11 B7 110.53(18) . . . . ?
B2 B6 B11 B7 -37.42(15) . . . . ?
B10 B6 B11 B7 -138.65(17) . . . . ?
Cl7 B7 B11 O3 0.2(2) . . . . ?
B3 B7 B11 O3 -147.32(17) . . . . ?
B2 B7 B11 O3 149.10(17) . . . . ?
B8 B7 B11 O3 -110.07(19) . . . . ?
B6 B7 B11 O3 111.70(19) . . . . ?
Cl7 B7 B11 B8 110.29(18) . . . . ?
B3 B7 B11 B8 -37.25(14) . . . . ?
B2 B7 B11 B8 -100.83(17) . . . . ?
B6 B7 B11 B8 -138.23(16) . . . . ?
Cl7 B7 B11 B9 147.43(15) . . . . ?
B3 B7 B11 B9 -0.1(2) . . . . ?
B2 B7 B11 B9 -63.69(19) . . . . ?
B8 B7 B11 B9 37.14(15) . . . . ?
B6 B7 B11 B9 -101.09(17) . . . . ?
Cl7 B7 B11 B10 -148.55(16) . . . . ?
B3 B7 B11 B10 63.9(2) . . . . ?
B2 B7 B11 B10 0.3(2) . . . . ?
B8 B7 B11 B10 101.16(18) . . . . ?
B6 B7 B11 B10 -37.08(16) . . . . ?
Cl7 B7 B11 B6 -111.48(18) . . . . ?
B3 B7 B11 B6 100.98(17) . . . . ?
B2 B7 B11 B6 37.40(15) . . . . ?
B8 B7 B11 B6 138.23(16) . . . . ?
O2 P2 C13 C14 68.57(16) . . . . ?
C16 P2 C13 C14 176.77(15) . . . . ?
Pd1 P2 C13 C14 -45.85(17) . . . . ?
O2 P2 C13 C15 -56.62(18) . . . . ?
C16 P2 C13 C15 51.58(19) . . . . ?
Pd1 P2 C13 C15 -171.05(14) . . . . ?
O2 P2 C16 C18 169.57(16) . . . . ?
C13 P2 C16 C18 60.51(19) . . . . ?
Pd1 P2 C16 C18 -76.26(18) . . . . ?
O2 P2 C16 C17 -66.39(19) . . . . ?
C13 P2 C16 C17 -175.45(17) . . . . ?
Pd1 P2 C16 C17 47.8(2) . . . . ?
C24 C19 C20 C21 1.2(4) . . . . ?
Br1 C19 C20 C21 177.1(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C20 C19 C24 C23 -1.0(4) . . . . ?
Br1 C19 C24 C23 -176.8(2) . . . . ?
C22 C23 C24 C19 -0.2(4) . . . . ?
Cl4 B4 C25 B1 -146.64(16) . . . . ?
B8 B4 C25 B1 66.2(2) . . . . ?
B9 B4 C25 B1 2.9(2) . . . . ?
B3 B4 C25 B1 106.14(18) . . . . ?
B5 B4 C25 B1 -36.61(16) . . . . ?
Cl4 B4 C25 B2 143.37(16) . . . . ?
B8 B4 C25 B2 -3.8(2) . . . . ?
B9 B4 C25 B2 -67.1(2) . . . . ?
B3 B4 C25 B2 36.15(16) . . . . ?
B5 B4 C25 B2 -106.60(18) . . . . ?
Cl4 B4 C25 B3 107.22(19) . . . . ?
B8 B4 C25 B3 -39.97(15) . . . . ?
B9 B4 C25 B3 -103.24(17) . . . . ?
B5 B4 C25 B3 -142.75(17) . . . . ?
Cl4 B4 C25 B5 -110.03(19) . . . . ?
B8 B4 C25 B5 102.78(18) . . . . ?
B9 B4 C25 B5 39.51(15) . . . . ?
B3 B4 C25 B5 142.75(17) . . . . ?
Cl1 B1 C25 B4 144.97(16) . . . . ?
B6 B1 C25 B4 -66.1(2) . . . . ?
B10 B1 C25 B4 -3.1(2) . . . . ?
B2 B1 C25 B4 -106.21(18) . . . . ?
B5 B1 C25 B4 36.59(16) . . . . ?
Cl1 B1 C25 B2 -108.82(19) . . . . ?
B6 B1 C25 B2 40.10(15) . . . . ?
B10 B1 C25 B2 103.14(17) . . . . ?
B5 B1 C25 B2 142.80(16) . . . . ?
Cl1 B1 C25 B3 -145.19(16) . . . . ?
B6 B1 C25 B3 3.7(2) . . . . ?
B10 B1 C25 B3 66.8(2) . . . . ?
B2 B1 C25 B3 -36.36(16) . . . . ?
B5 B1 C25 B3 106.43(18) . . . . ?
Cl1 B1 C25 B5 108.38(19) . . . . ?
B6 B1 C25 B5 -102.70(17) . . . . ?
B10 B1 C25 B5 -39.66(15) . . . . ?
B2 B1 C25 B5 -142.80(16) . . . . ?
Cl2 B2 C25 B4 -144.98(16) . . . . ?
B7 B2 C25 B4 3.6(2) . . . . ?
B6 B2 C25 B4 66.7(2) . . . . ?
B1 B2 C25 B4 106.55(18) . . . . ?
B3 B2 C25 B4 -36.12(16) . . . . ?
Cl2 B2 C25 B1 108.47(18) . . . . ?
B7 B2 C25 B1 -102.92(16) . . . . ?
B6 B2 C25 B1 -39.89(14) . . . . ?
B3 B2 C25 B1 -142.68(16) . . . . ?
Cl2 B2 C25 B3 -108.86(18) . . . . ?
B7 B2 C25 B3 39.76(14) . . . . ?
B6 B2 C25 B3 102.78(16) . . . . ?
B1 B2 C25 B3 142.68(16) . . . . ?
Cl2 B2 C25 B5 144.88(16) . . . . ?
B7 B2 C25 B5 -66.5(2) . . . . ?
B6 B2 C25 B5 -3.5(2) . . . . ?
B1 B2 C25 B5 36.42(16) . . . . ?
B3 B2 C25 B5 -106.26(18) . . . . ?
Cl3 B3 C25 B4 -108.63(19) . . . . ?
B8 B3 C25 B4 39.90(15) . . . . ?
B7 B3 C25 B4 102.96(17) . . . . ?
B2 B3 C25 B4 142.91(17) . . . . ?
Cl3 B3 C25 B1 144.85(16) . . . . ?
B8 B3 C25 B1 -66.6(2) . . . . ?
B7 B3 C25 B1 -3.6(2) . . . . ?
B4 B3 C25 B1 -106.52(19) . . . . ?
B2 B3 C25 B1 36.39(16) . . . . ?
Cl3 B3 C25 B2 108.46(18) . . . . ?
B8 B3 C25 B2 -103.01(16) . . . . ?
B7 B3 C25 B2 -39.95(14) . . . . ?
B4 B3 C25 B2 -142.91(17) . . . . ?
Cl3 B3 C25 B5 -145.02(16) . . . . ?
B8 B3 C25 B5 3.5(2) . . . . ?
B7 B3 C25 B5 66.6(2) . . . . ?
B4 B3 C25 B5 -36.39(17) . . . . ?
B2 B3 C25 B5 106.52(18) . . . . ?
Cl5 B5 C25 B4 108.49(19) . . . . ?
B9 B5 C25 B4 -39.66(16) . . . . ?
B10 B5 C25 B4 -102.98(17) . . . . ?
B1 B5 C25 B4 -142.60(17) . . . . ?
Cl5 B5 C25 B1 -108.91(19) . . . . ?
B9 B5 C25 B1 102.94(18) . . . . ?
B10 B5 C25 B1 39.62(15) . . . . ?
B4 B5 C25 B1 142.60(17) . . . . ?
Cl5 B5 C25 B2 -145.26(16) . . . . ?
B9 B5 C25 B2 66.6(2) . . . . ?
B10 B5 C25 B2 3.3(2) . . . . ?
B4 B5 C25 B2 106.25(18) . . . . ?
B1 B5 C25 B2 -36.35(16) . . . . ?
Cl5 B5 C25 B3 144.79(16) . . . . ?
B9 B5 C25 B3 -3.4(2) . . . . ?
B10 B5 C25 B3 -66.7(2) . . . . ?
B4 B5 C25 B3 36.30(17) . . . . ?
B1 B5 C25 B3 -106.30(18) . . . . ?
O5 S1 C26 F4 178.09(18) . . . . ?
O4 S1 C26 F4 -51.8(2) . . . . ?
O3 S1 C26 F4 65.80(19) . . . . ?
O5 S1 C26 F3 56.4(2) . . . . ?
O4 S1 C26 F3 -173.5(2) . . . . ?
O3 S1 C26 F3 -55.9(2) . . . . ?
O5 S1 C26 F2 -62.9(2) . . . . ?
O4 S1 C26 F2 67.2(2) . . . . ?
O3 S1 C26 F2 -175.21(18) . . . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_oz452_lpp567_F-PoCoP-iPr_Pd_HCB11Cl10OSO2CF3
_database_code_depnum_ccdc_archive 'CCDC 1060348'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 F O2 P2 Pd, H1 C2 B11 Cl10 F3 O3 S'
_chemical_formula_sum            'C20 H31 B11 Cl10 F4 O5 P2 Pd S'
_chemical_formula_weight         1101.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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

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

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

_cell_length_a                   12.224(3)
_cell_length_b                   13.310(3)
_cell_length_c                   14.337(4)
_cell_angle_alpha                72.268(2)
_cell_angle_beta                 74.431(3)
_cell_angle_gamma                78.566(3)
_cell_volume                     2123.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.78

_exptl_crystal_description       block
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.242
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25212
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         28.821
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10080
_reflns_number_gt                9016
_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       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_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)+(0.0300P)²+1.4711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10080
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Pd1 Pd 0.33224(2) 0.91474(2) 0.36805(2) 0.01297(4) Uani 1 1 d . . . . .
P1 P 0.28260(5) 0.82168(4) 0.53348(4) 0.01925(11) Uani 1 1 d . . . . .
S1 S 0.38412(4) 0.73901(4) 0.21872(3) 0.01323(9) Uani 1 1 d . . . . .
F1 F 0.23518(13) 1.27791(11) 0.56445(10) 0.0342(3) Uani 1 1 d . . . . .
B1 B 0.12197(19) 0.70820(17) 0.00512(16) 0.0143(4) Uani 1 1 d . . . . .
Cl1 Cl 0.11455(4) 0.77815(4) -0.11975(4) 0.02011(10) Uani 1 1 d . . . . .
O1 O 0.25184(13) 0.91230(11) 0.59592(10) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.30024(17) 1.03166(15) 0.43231(14) 0.0158(4) Uani 1 1 d . . . . .
Cl2 Cl -0.10685(4) 0.83459(4) 0.08523(4) 0.02321(11) Uani 1 1 d . . . . .
P2 P 0.37889(4) 1.05332(4) 0.22819(4) 0.01352(10) Uani 1 1 d . . . . .
F2 F 0.59728(13) 0.68734(13) 0.22249(15) 0.0524(5) Uani 1 1 d . . . . .
B2 B 0.01012(19) 0.73685(17) 0.10747(17) 0.0152(4) Uani 1 1 d . . . . .
O2 O 0.34437(13) 1.15848(11) 0.27220(10) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.26465(17) 1.01454(16) 0.53623(15) 0.0175(4) Uani 1 1 d . . . . .
F3 F 0.53374(13) 0.59273(12) 0.15581(12) 0.0427(4) Uani 1 1 d . . . . .
B3 B -0.01162(18) 0.61499(17) 0.20341(16) 0.0145(4) Uani 1 1 d . . . . .
Cl3 Cl -0.15138(4) 0.59113(4) 0.27205(4) 0.02138(10) Uani 1 1 d . . . . .
O3 O 0.29573(11) 0.66619(10) 0.23497(10) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.24127(18) 1.09627(17) 0.58271(16) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.2169 1.0832 0.6536 0.026 Uiso 1 1 calc R U . . .
Cl4 Cl 0.04551(4) 0.38345(4) 0.18736(4) 0.01997(10) Uani 1 1 d . . . . .
O4 O 0.40534(12) 0.81077(11) 0.12211(11) 0.0209(3) Uani 1 1 d . . . . .
F4 F 0.49096(13) 0.56715(11) 0.31601(12) 0.0389(4) Uani 1 1 d . . . . .
B4 B 0.08650(18) 0.51109(16) 0.16028(16) 0.0138(4) Uani 1 1 d . . . . .
C4 C 0.25497(19) 1.19713(17) 0.52146(16) 0.0232(4) Uani 1 1 d . . . . .
Cl5 Cl 0.20829(4) 0.49784(4) -0.05503(4) 0.01808(10) Uani 1 1 d . . . . .
O5 O 0.36238(14) 0.77641(11) 0.30590(11) 0.0231(3) Uani 1 1 d . . . . .
B5 B 0.16848(18) 0.56812(16) 0.03800(16) 0.0134(4) Uani 1 1 d . . . . .
C5 C 0.28879(19) 1.22125(17) 0.41777(16) 0.0227(4) Uani 1 1 d . . . . .
H5 H 0.2967 1.2920 0.3778 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1705(3) 0.6625(2) 0.5336(2) 0.0446(7) Uani 1 1 d . . . . .
H8A H 0.1913 0.6876 0.4602 0.067 Uiso 1 1 calc R U . . .
H8B H 0.0988 0.6313 0.5542 0.067 Uiso 1 1 calc R U . . .
H8C H 0.2314 0.6086 0.5574 0.067 Uiso 1 1 calc R U . . .
Cl8 Cl 0.11558(4) 0.49393(4) 0.37418(3) 0.01924(10) Uani 1 1 d . . . . .
B8 B 0.11634(18) 0.56607(16) 0.24769(16) 0.0130(4) Uani 1 1 d . . . . .
C7 C 0.1552(2) 0.7561(2) 0.57892(17) 0.0336(6) Uani 1 1 d . . . . .
H7 H 0.1427 0.7279 0.6536 0.040 Uiso 1 1 calc R U . . .
Cl7 Cl 0.02289(4) 0.78076(4) 0.30506(4) 0.02106(10) Uani 1 1 d . . . . .
B7 B 0.06940(18) 0.70688(17) 0.21433(16) 0.0141(4) Uani 1 1 d . . . . .
Cl6 Cl 0.17669(4) 0.89949(4) 0.05318(4) 0.02118(10) Uani 1 1 d . . . . .
C6 C 0.31055(17) 1.13661(16) 0.37538(14) 0.0177(4) Uani 1 1 d . . . . .
B6 B 0.15223(19) 0.76469(16) 0.09089(16) 0.0142(4) Uani 1 1 d . . . . .
C12 C 0.3656(3) 0.6741(2) 0.69494(17) 0.0379(6) Uani 1 1 d . . . . .
H12A H 0.3170 0.6221 0.6982 0.057 Uiso 1 1 calc R U . . .
H12B H 0.3222 0.7229 0.7349 0.057 Uiso 1 1 calc R U . . .
H12C H 0.4329 0.6368 0.7217 0.057 Uiso 1 1 calc R U . . .
C13 C 0.52952(17) 1.05998(16) 0.16704(15) 0.0175(4) Uani 1 1 d . . . . .
H13 H 0.5353 1.1241 0.1081 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5807(2) 0.9622(2) 0.1291(2) 0.0336(6) Uani 1 1 d . . . . .
H14A H 0.5368 0.9560 0.0836 0.050 Uiso 1 1 calc R U . . .
H14B H 0.5779 0.8987 0.1862 0.050 Uiso 1 1 calc R U . . .
H14C H 0.6605 0.9688 0.0932 0.050 Uiso 1 1 calc R U . . .
C16 C 0.29451(17) 1.08892(15) 0.13334(14) 0.0155(4) Uani 1 1 d . . . . .
H16 H 0.3168 1.0335 0.0954 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5944(2) 1.0718(2) 0.23961(19) 0.0368(6) Uani 1 1 d . . . . .
H15A H 0.6755 1.0746 0.2064 0.055 Uiso 1 1 calc R U . . .
H15B H 0.5870 1.0108 0.2991 0.055 Uiso 1 1 calc R U . . .
H15C H 0.5624 1.1375 0.2599 0.055 Uiso 1 1 calc R U . . .
C17 C 0.31607(19) 1.19681(16) 0.05822(15) 0.0220(4) Uani 1 1 d . . . . .
H17A H 0.3975 1.1951 0.0252 0.033 Uiso 1 1 calc R U . . .
H17B H 0.2939 1.2525 0.0938 0.033 Uiso 1 1 calc R U . . .
H17C H 0.2706 1.2118 0.0076 0.033 Uiso 1 1 calc R U . . .
C18 C 0.16787(18) 1.08659(18) 0.18670(17) 0.0237(4) Uani 1 1 d . . . . .
H18A H 0.1213 1.1031 0.1367 0.036 Uiso 1 1 calc R U . . .
H18B H 0.1445 1.1395 0.2255 0.036 Uiso 1 1 calc R U . . .
H18C H 0.1569 1.0157 0.2320 0.036 Uiso 1 1 calc R U . . .
C19 C 0.51061(18) 0.63877(18) 0.22889(19) 0.0270(5) Uani 1 1 d . . . . .
C20 C 0.02893(16) 0.61824(15) 0.07793(14) 0.0143(4) Uani 1 1 d . . . . .
H20 H -0.0276 0.6065 0.0474 0.017 Uiso 1 1 calc R U . . .
C11 C 0.4782(2) 0.6694(2) 0.51743(19) 0.0378(6) Uani 1 1 d . . . . .
H11A H 0.5011 0.7144 0.4490 0.057 Uiso 1 1 calc R U . . .
H11B H 0.4344 0.6155 0.5168 0.057 Uiso 1 1 calc R U . . .
H11C H 0.5467 0.6343 0.5431 0.057 Uiso 1 1 calc R U . . .
B11 B 0.21709(18) 0.65832(16) 0.17754(16) 0.0123(4) Uani 1 1 d . . . . .
C10 C 0.4046(2) 0.73757(19) 0.58469(17) 0.0312(5) Uani 1 1 d . . . . .
H10 H 0.4549 0.7879 0.5857 0.037 Uiso 1 1 calc R U . . .
Cl10 Cl 0.38804(4) 0.67619(4) -0.03405(3) 0.01769(10) Uani 1 1 d . . . . .
B10 B 0.25142(18) 0.65908(16) 0.04811(16) 0.0132(4) Uani 1 1 d . . . . .
C9 C 0.0528(2) 0.8366(3) 0.5546(2) 0.0499(8) Uani 1 1 d . . . . .
H9A H 0.0650 0.8670 0.4817 0.075 Uiso 1 1 calc R U . . .
H9B H 0.0440 0.8934 0.5873 0.075 Uiso 1 1 calc R U . . .
H9C H -0.0165 0.8012 0.5791 0.075 Uiso 1 1 calc R U . . .
Cl9 Cl 0.34258(4) 0.43304(4) 0.16574(4) 0.01786(10) Uani 1 1 d . . . . .
B9 B 0.22850(18) 0.53673(16) 0.14486(16) 0.0125(4) 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
Pd1 C1 1.9652(19) . ?
Pd1 O5 2.2076(15) . ?
Pd1 P1 2.2944(7) . ?
Pd1 P2 2.3018(6) . ?
P1 O1 1.6416(15) . ?
P1 C7 1.806(2) . ?
P1 C10 1.856(2) . ?
S1 O4 1.4134(15) . ?
S1 O5 1.4245(15) . ?
S1 O3 1.5177(14) . ?
S1 C19 1.838(2) . ?
F1 C4 1.347(2) . ?
B1 C20 1.720(3) . ?
B1 Cl1 1.766(2) . ?
B1 B6 1.770(3) . ?
B1 B10 1.783(3) . ?
B1 B5 1.792(3) . ?
B1 B2 1.796(3) . ?
O1 C2 1.383(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.398(3) . ?
Cl2 B2 1.759(2) . ?
P2 O2 1.6419(15) . ?
P2 C16 1.818(2) . ?
P2 C13 1.822(2) . ?
F2 C19 1.316(3) . ?
B2 C20 1.713(3) . ?
B2 B7 1.772(3) . ?
B2 B6 1.787(3) . ?
B2 B3 1.791(3) . ?
O2 C6 1.379(2) . ?
C2 C3 1.387(3) . ?
F3 C19 1.310(3) . ?
B3 C20 1.722(3) . ?
B3 Cl3 1.764(2) . ?
B3 B8 1.775(3) . ?
B3 B7 1.784(3) . ?
B3 B4 1.788(3) . ?
O3 B11 1.460(2) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
Cl4 B4 1.766(2) . ?
F4 C19 1.316(3) . ?
B4 C20 1.716(3) . ?
B4 B8 1.775(3) . ?
B4 B9 1.778(3) . ?
B4 B5 1.789(3) . ?
C4 C5 1.384(3) . ?
Cl5 B5 1.767(2) . ?
B5 C20 1.715(3) . ?
B5 B9 1.775(3) . ?
B5 B10 1.785(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C8 C7 1.531(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl8 B8 1.773(2) . ?
B8 B11 1.794(3) . ?
B8 B7 1.801(3) . ?
B8 B9 1.805(3) . ?
C7 C9 1.519(4) . ?
C7 H7 1.0000 . ?
Cl7 B7 1.773(2) . ?
B7 B11 1.786(3) . ?
B7 B6 1.808(3) . ?
Cl6 B6 1.771(2) . ?
B6 B11 1.786(3) . ?
B6 B10 1.809(3) . ?
C12 C10 1.543(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(3) . ?
C13 C15 1.526(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.532(3) . ?
C16 C18 1.534(3) . ?
C16 H16 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 . ?
C20 H20 0.9700 . ?
C11 C10 1.519(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B11 B10 1.787(3) . ?
B11 B9 1.788(3) . ?
C10 H10 1.0000 . ?
Cl10 B10 1.778(2) . ?
B10 B9 1.803(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl9 B9 1.774(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 O5 176.03(7) . . ?
C1 Pd1 P1 80.02(6) . . ?
O5 Pd1 P1 96.11(4) . . ?
C1 Pd1 P2 80.44(6) . . ?
O5 Pd1 P2 103.47(4) . . ?
P1 Pd1 P2 160.238(19) . . ?
O1 P1 C7 102.27(10) . . ?
O1 P1 C10 100.68(10) . . ?
C7 P1 C10 111.80(12) . . ?
O1 P1 Pd1 104.66(6) . . ?
C7 P1 Pd1 120.22(8) . . ?
C10 P1 Pd1 114.06(8) . . ?
O4 S1 O5 120.11(9) . . ?
O4 S1 O3 114.47(8) . . ?
O5 S1 O3 108.12(9) . . ?
O4 S1 C19 108.18(10) . . ?
O5 S1 C19 104.32(10) . . ?
O3 S1 C19 99.05(9) . . ?
C20 B1 Cl1 121.76(14) . . ?
C20 B1 B6 104.77(15) . . ?
Cl1 B1 B6 124.04(14) . . ?
C20 B1 B10 104.72(14) . . ?
Cl1 B1 B10 124.77(14) . . ?
B6 B1 B10 61.22(12) . . ?
C20 B1 B5 58.41(11) . . ?
Cl1 B1 B5 120.95(14) . . ?
B6 B1 B5 108.76(15) . . ?
B10 B1 B5 59.92(12) . . ?
C20 B1 B2 58.28(12) . . ?
Cl1 B1 B2 119.83(14) . . ?
B6 B1 B2 60.13(12) . . ?
B10 B1 B2 108.87(15) . . ?
B5 B1 B2 107.66(15) . . ?
C2 O1 P1 114.27(12) . . ?
C2 C1 C6 116.80(18) . . ?
C2 C1 Pd1 121.94(15) . . ?
C6 C1 Pd1 121.25(14) . . ?
O2 P2 C16 101.50(8) . . ?
O2 P2 C13 102.51(9) . . ?
C16 P2 C13 109.46(9) . . ?
O2 P2 Pd1 103.82(6) . . ?
C16 P2 Pd1 118.28(7) . . ?
C13 P2 Pd1 118.22(7) . . ?
C20 B2 Cl2 122.35(14) . . ?
C20 B2 B7 104.70(14) . . ?
Cl2 B2 B7 124.11(14) . . ?
C20 B2 B6 104.32(14) . . ?
Cl2 B2 B6 124.30(14) . . ?
B7 B2 B6 61.05(12) . . ?
C20 B2 B3 58.82(12) . . ?
Cl2 B2 B3 120.10(14) . . ?
B7 B2 B3 60.06(12) . . ?
B6 B2 B3 108.90(15) . . ?
C20 B2 B1 58.64(11) . . ?
Cl2 B2 B1 120.88(14) . . ?
B7 B2 B1 108.14(15) . . ?
B6 B2 B1 59.20(12) . . ?
B3 B2 B1 108.26(15) . . ?
C6 O2 P2 114.73(12) . . ?
O1 C2 C3 118.26(17) . . ?
O1 C2 C1 119.11(17) . . ?
C3 C2 C1 122.64(19) . . ?
C20 B3 Cl3 120.33(14) . . ?
C20 B3 B8 104.22(14) . . ?
Cl3 B3 B8 126.30(14) . . ?
C20 B3 B7 103.84(15) . . ?
Cl3 B3 B7 126.29(14) . . ?
B8 B3 B7 60.82(12) . . ?
C20 B3 B4 58.49(11) . . ?
Cl3 B3 B4 120.06(14) . . ?
B8 B3 B4 59.73(12) . . ?
B7 B3 B4 108.11(15) . . ?
C20 B3 B2 58.33(12) . . ?
Cl3 B3 B2 119.77(14) . . ?
B8 B3 B2 108.16(15) . . ?
B7 B3 B2 59.44(12) . . ?
B4 B3 B2 107.70(15) . . ?
B11 O3 S1 135.12(12) . . ?
C4 C3 C2 116.98(19) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C20 B4 Cl4 121.16(14) . . ?
C20 B4 B8 104.50(14) . . ?
Cl4 B4 B8 125.66(14) . . ?
C20 B4 B9 104.37(14) . . ?
Cl4 B4 B9 124.72(14) . . ?
B8 B4 B9 61.08(12) . . ?
C20 B4 B3 58.83(12) . . ?
Cl4 B4 B3 120.57(14) . . ?
B8 B4 B3 59.76(12) . . ?
B9 B4 B3 108.74(15) . . ?
C20 B4 B5 58.52(11) . . ?
Cl4 B4 B5 119.34(14) . . ?
B8 B4 B5 108.57(14) . . ?
B9 B4 B5 59.69(12) . . ?
B3 B4 B5 108.34(15) . . ?
F1 C4 C3 118.41(19) . . ?
F1 C4 C5 117.47(19) . . ?
C3 C4 C5 124.12(19) . . ?
S1 O5 Pd1 147.21(9) . . ?
C20 B5 Cl5 121.56(14) . . ?
C20 B5 B9 104.56(14) . . ?
Cl5 B5 B9 125.04(14) . . ?
C20 B5 B10 104.85(14) . . ?
Cl5 B5 B10 124.37(14) . . ?
B9 B5 B10 60.84(12) . . ?
C20 B5 B4 58.61(11) . . ?
Cl5 B5 B4 120.54(13) . . ?
B9 B5 B4 59.84(12) . . ?
B10 B5 B4 108.68(15) . . ?
C20 B5 B1 58.70(12) . . ?
Cl5 B5 B1 120.11(14) . . ?
B9 B5 B1 108.26(14) . . ?
B10 B5 B1 59.80(12) . . ?
B4 B5 B1 108.04(15) . . ?
C4 C5 C6 116.42(19) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cl8 B8 B4 122.87(14) . . ?
Cl8 B8 B3 122.25(14) . . ?
B4 B8 B3 60.51(12) . . ?
Cl8 B8 B11 121.81(14) . . ?
B4 B8 B11 106.70(14) . . ?
B3 B8 B11 107.07(14) . . ?
Cl8 B8 B7 121.28(14) . . ?
B4 B8 B7 107.92(15) . . ?
B3 B8 B7 59.82(12) . . ?
B11 B8 B7 59.56(12) . . ?
Cl8 B8 B9 121.77(14) . . ?
B4 B8 B9 59.55(12) . . ?
B3 B8 B9 108.11(15) . . ?
B11 B8 B9 59.55(11) . . ?
B7 B8 B9 107.78(14) . . ?
C9 C7 C8 112.0(2) . . ?
C9 C7 P1 109.24(18) . . ?
C8 C7 P1 110.17(18) . . ?
C9 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
P1 C7 H7 108.4 . . ?
B2 B7 Cl7 122.65(14) . . ?
B2 B7 B3 60.50(12) . . ?
Cl7 B7 B3 123.64(14) . . ?
B2 B7 B11 106.99(15) . . ?
Cl7 B7 B11 120.91(14) . . ?
B3 B7 B11 107.06(14) . . ?
B2 B7 B8 107.84(14) . . ?
Cl7 B7 B8 122.07(14) . . ?
B3 B7 B8 59.36(12) . . ?
B11 B7 B8 60.01(11) . . ?
B2 B7 B6 59.87(12) . . ?
Cl7 B7 B6 120.20(14) . . ?
B3 B7 B6 108.31(15) . . ?
B11 B7 B6 59.59(12) . . ?
B8 B7 B6 108.19(14) . . ?
O2 C6 C5 117.58(18) . . ?
O2 C6 C1 119.38(17) . . ?
C5 C6 C1 123.03(18) . . ?
B1 B6 Cl6 119.94(14) . . ?
B1 B6 B11 106.74(14) . . ?
Cl6 B6 B11 126.48(14) . . ?
B1 B6 B2 60.66(12) . . ?
Cl6 B6 B2 118.11(14) . . ?
B11 B6 B2 106.38(14) . . ?
B1 B6 B7 107.74(15) . . ?
Cl6 B6 B7 121.31(14) . . ?
B11 B6 B7 59.60(12) . . ?
B2 B6 B7 59.09(12) . . ?
B1 B6 B10 59.75(12) . . ?
Cl6 B6 B10 124.38(14) . . ?
B11 B6 B10 59.60(12) . . ?
B2 B6 B10 108.13(14) . . ?
B7 B6 B10 107.91(14) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 111.2(2) . . ?
C14 C13 P2 110.44(14) . . ?
C15 C13 P2 109.93(15) . . ?
C14 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
P2 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 C18 111.80(17) . . ?
C17 C16 P2 112.28(14) . . ?
C18 C16 P2 108.38(14) . . ?
C17 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
P2 C16 H16 108.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3 C19 F4 109.78(19) . . ?
F3 C19 F2 109.9(2) . . ?
F4 C19 F2 109.7(2) . . ?
F3 C19 S1 109.76(16) . . ?
F4 C19 S1 109.65(16) . . ?
F2 C19 S1 108.06(15) . . ?
B2 C20 B5 115.31(14) . . ?
B2 C20 B4 114.88(15) . . ?
B5 C20 B4 62.87(12) . . ?
B2 C20 B1 63.08(12) . . ?
B5 C20 B1 62.88(12) . . ?
B4 C20 B1 114.99(14) . . ?
B2 C20 B3 62.85(12) . . ?
B5 C20 B3 115.12(15) . . ?
B4 C20 B3 62.68(12) . . ?
B1 C20 B3 115.24(14) . . ?
B2 C20 H20 117.4 . . ?
B5 C20 H20 117.4 . . ?
B4 C20 H20 117.7 . . ?
B1 C20 H20 117.4 . . ?
B3 C20 H20 117.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 B11 B6 126.87(16) . . ?
O3 B11 B7 118.20(16) . . ?
B6 B11 B7 60.81(12) . . ?
O3 B11 B10 126.62(16) . . ?
B6 B11 B10 60.85(12) . . ?
B7 B11 B10 109.88(14) . . ?
O3 B11 B9 118.32(15) . . ?
B6 B11 B9 109.44(14) . . ?
B7 B11 B9 109.26(14) . . ?
B10 B11 B9 60.59(12) . . ?
O3 B11 B8 113.22(15) . . ?
B6 B11 B8 109.50(14) . . ?
B7 B11 B8 60.43(12) . . ?
B10 B11 B8 109.63(14) . . ?
B9 B11 B8 60.54(12) . . ?
C11 C10 C12 113.5(2) . . ?
C11 C10 P1 112.94(17) . . ?
C12 C10 P1 111.76(18) . . ?
C11 C10 H10 106.0 . . ?
C12 C10 H10 106.0 . . ?
P1 C10 H10 106.0 . . ?
Cl10 B10 B1 121.92(14) . . ?
Cl10 B10 B5 119.55(14) . . ?
B1 B10 B5 60.28(12) . . ?
Cl10 B10 B11 124.85(14) . . ?
B1 B10 B11 106.12(14) . . ?
B5 B10 B11 106.41(14) . . ?
Cl10 B10 B9 120.65(13) . . ?
B1 B10 B9 107.42(14) . . ?
B5 B10 B9 59.31(12) . . ?
B11 B10 B9 59.73(12) . . ?
Cl10 B10 B6 124.47(14) . . ?
B1 B10 B6 59.03(12) . . ?
B5 B10 B6 107.31(15) . . ?
B11 B10 B6 59.55(12) . . ?
B9 B10 B6 107.73(14) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Cl9 B9 B5 122.50(14) . . ?
Cl9 B9 B4 122.25(13) . . ?
B5 B9 B4 60.47(12) . . ?
Cl9 B9 B11 122.14(14) . . ?
B5 B9 B11 106.79(14) . . ?
B4 B9 B11 106.83(14) . . ?
Cl9 B9 B10 121.33(13) . . ?
B5 B9 B10 59.85(12) . . ?
B4 B9 B10 108.39(14) . . ?
B11 B9 B10 59.68(11) . . ?
Cl9 B9 B8 121.39(14) . . ?
B5 B9 B8 107.83(14) . . ?
B4 B9 B8 59.36(12) . . ?
B11 B9 B8 59.90(11) . . ?
B10 B9 B8 108.39(14) . . ?

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
C7 P1 O1 C2 -126.91(15) . . . . ?
C10 P1 O1 C2 117.76(15) . . . . ?
Pd1 P1 O1 C2 -0.81(14) . . . . ?
Cl1 B1 B2 C20 111.03(16) . . . . ?
B6 B1 B2 C20 -134.46(15) . . . . ?
B10 B1 B2 C20 -96.00(15) . . . . ?
B5 B1 B2 C20 -32.55(13) . . . . ?
C20 B1 B2 Cl2 -111.45(17) . . . . ?
Cl1 B1 B2 Cl2 -0.4(2) . . . . ?
B6 B1 B2 Cl2 114.08(17) . . . . ?
B10 B1 B2 Cl2 152.55(14) . . . . ?
B5 B1 B2 Cl2 -144.00(14) . . . . ?
C20 B1 B2 B7 96.49(16) . . . . ?
Cl1 B1 B2 B7 -152.48(14) . . . . ?
B6 B1 B2 B7 -37.98(14) . . . . ?
B10 B1 B2 B7 0.49(19) . . . . ?
B5 B1 B2 B7 63.94(18) . . . . ?
C20 B1 B2 B6 134.46(15) . . . . ?
Cl1 B1 B2 B6 -114.51(17) . . . . ?
B10 B1 B2 B6 38.47(14) . . . . ?
B5 B1 B2 B6 101.91(16) . . . . ?
C20 B1 B2 B3 32.90(14) . . . . ?
Cl1 B1 B2 B3 143.94(14) . . . . ?
B6 B1 B2 B3 -101.56(16) . . . . ?
B10 B1 B2 B3 -63.09(18) . . . . ?
B5 B1 B2 B3 0.36(19) . . . . ?
C16 P2 O2 C6 129.47(14) . . . . ?
C13 P2 O2 C6 -117.37(15) . . . . ?
Pd1 P2 O2 C6 6.24(15) . . . . ?
P1 O1 C2 C3 -179.57(15) . . . . ?
P1 O1 C2 C1 0.5(2) . . . . ?
C6 C1 C2 O1 179.28(18) . . . . ?
Pd1 C1 C2 O1 0.2(3) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
Pd1 C1 C2 C3 -179.73(16) . . . . ?
Cl2 B2 B3 C20 111.85(17) . . . . ?
B7 B2 B3 C20 -133.68(15) . . . . ?
B6 B2 B3 C20 -95.65(16) . . . . ?
B1 B2 B3 C20 -32.83(14) . . . . ?
C20 B2 B3 Cl3 -109.31(16) . . . . ?
Cl2 B2 B3 Cl3 2.5(2) . . . . ?
B7 B2 B3 Cl3 117.01(17) . . . . ?
B6 B2 B3 Cl3 155.04(14) . . . . ?
B1 B2 B3 Cl3 -142.14(14) . . . . ?
C20 B2 B3 B8 95.83(15) . . . . ?
Cl2 B2 B3 B8 -152.33(14) . . . . ?
B7 B2 B3 B8 -37.86(14) . . . . ?
B6 B2 B3 B8 0.18(19) . . . . ?
B1 B2 B3 B8 62.99(18) . . . . ?
C20 B2 B3 B7 133.68(15) . . . . ?
Cl2 B2 B3 B7 -114.47(17) . . . . ?
B6 B2 B3 B7 38.04(14) . . . . ?
B1 B2 B3 B7 100.85(16) . . . . ?
C20 B2 B3 B4 32.71(13) . . . . ?
Cl2 B2 B3 B4 144.55(14) . . . . ?
B7 B2 B3 B4 -100.98(16) . . . . ?
B6 B2 B3 B4 -62.94(18) . . . . ?
B1 B2 B3 B4 -0.13(19) . . . . ?
O4 S1 O3 B11 -7.4(2) . . . . ?
O5 S1 O3 B11 129.43(18) . . . . ?
C19 S1 O3 B11 -122.17(19) . . . . ?
O1 C2 C3 C4 179.88(19) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
Cl3 B3 B4 C20 109.25(17) . . . . ?
B8 B3 B4 C20 -133.74(15) . . . . ?
B7 B3 B4 C20 -95.43(16) . . . . ?
B2 B3 B4 C20 -32.64(13) . . . . ?
C20 B3 B4 Cl4 -110.19(17) . . . . ?
Cl3 B3 B4 Cl4 -0.9(2) . . . . ?
B8 B3 B4 Cl4 116.07(17) . . . . ?
B7 B3 B4 Cl4 154.38(14) . . . . ?
B2 B3 B4 Cl4 -142.83(14) . . . . ?
C20 B3 B4 B8 133.74(15) . . . . ?
Cl3 B3 B4 B8 -117.01(17) . . . . ?
B7 B3 B4 B8 38.31(14) . . . . ?
B2 B3 B4 B8 101.10(16) . . . . ?
C20 B3 B4 B9 95.81(15) . . . . ?
Cl3 B3 B4 B9 -154.95(14) . . . . ?
B8 B3 B4 B9 -37.93(14) . . . . ?
B7 B3 B4 B9 0.4(2) . . . . ?
B2 B3 B4 B9 63.17(18) . . . . ?
C20 B3 B4 B5 32.49(14) . . . . ?
Cl3 B3 B4 B5 141.74(14) . . . . ?
B8 B3 B4 B5 -101.25(16) . . . . ?
B7 B3 B4 B5 -62.94(18) . . . . ?
B2 B3 B4 B5 -0.15(19) . . . . ?
C2 C3 C4 F1 -178.68(19) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
O4 S1 O5 Pd1 6.8(2) . . . . ?
O3 S1 O5 Pd1 -127.10(17) . . . . ?
C19 S1 O5 Pd1 128.17(18) . . . . ?
Cl4 B4 B5 C20 110.60(16) . . . . ?
B8 B4 B5 C20 -95.97(16) . . . . ?
B9 B4 B5 C20 -134.04(15) . . . . ?
B3 B4 B5 C20 -32.61(14) . . . . ?
C20 B4 B5 Cl5 -110.60(17) . . . . ?
Cl4 B4 B5 Cl5 0.0(2) . . . . ?
B8 B4 B5 Cl5 153.42(14) . . . . ?
B9 B4 B5 Cl5 115.36(17) . . . . ?
B3 B4 B5 Cl5 -143.21(14) . . . . ?
C20 B4 B5 B9 134.04(15) . . . . ?
Cl4 B4 B5 B9 -115.35(16) . . . . ?
B8 B4 B5 B9 38.07(14) . . . . ?
B3 B4 B5 B9 101.43(16) . . . . ?
C20 B4 B5 B10 96.35(15) . . . . ?
Cl4 B4 B5 B10 -153.05(14) . . . . ?
B8 B4 B5 B10 0.37(19) . . . . ?
B9 B4 B5 B10 -37.70(14) . . . . ?
B3 B4 B5 B10 63.74(18) . . . . ?
C20 B4 B5 B1 32.98(13) . . . . ?
Cl4 B4 B5 B1 143.59(14) . . . . ?
B8 B4 B5 B1 -62.99(18) . . . . ?
B9 B4 B5 B1 -101.06(15) . . . . ?
B3 B4 B5 B1 0.37(19) . . . . ?
Cl1 B1 B5 C20 -110.60(17) . . . . ?
B6 B1 B5 C20 96.15(16) . . . . ?
B10 B1 B5 C20 134.49(15) . . . . ?
B2 B1 B5 C20 32.50(13) . . . . ?
C20 B1 B5 Cl5 110.83(16) . . . . ?
Cl1 B1 B5 Cl5 0.2(2) . . . . ?
B6 B1 B5 Cl5 -153.02(14) . . . . ?
B10 B1 B5 Cl5 -114.68(16) . . . . ?
B2 B1 B5 Cl5 143.32(14) . . . . ?
C20 B1 B5 B9 -96.27(15) . . . . ?
Cl1 B1 B5 B9 153.13(14) . . . . ?
B6 B1 B5 B9 -0.1(2) . . . . ?
B10 B1 B5 B9 38.22(14) . . . . ?
B2 B1 B5 B9 -63.77(18) . . . . ?
C20 B1 B5 B10 -134.49(15) . . . . ?
Cl1 B1 B5 B10 114.91(17) . . . . ?
B6 B1 B5 B10 -38.34(14) . . . . ?
B2 B1 B5 B10 -102.00(16) . . . . ?
C20 B1 B5 B4 -32.94(13) . . . . ?
Cl1 B1 B5 B4 -143.54(15) . . . . ?
B6 B1 B5 B4 63.21(19) . . . . ?
B10 B1 B5 B4 101.55(16) . . . . ?
B2 B1 B5 B4 -0.45(19) . . . . ?
F1 C4 C5 C6 178.93(19) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C20 B4 B8 Cl8 151.05(14) . . . . ?
Cl4 B4 B8 Cl8 3.5(2) . . . . ?
B9 B4 B8 Cl8 -110.32(17) . . . . ?
B3 B4 B8 Cl8 111.37(17) . . . . ?
B5 B4 B8 Cl8 -147.77(14) . . . . ?
C20 B4 B8 B3 39.68(13) . . . . ?
Cl4 B4 B8 B3 -107.83(18) . . . . ?
B9 B4 B8 B3 138.31(15) . . . . ?
B5 B4 B8 B3 100.86(16) . . . . ?
C20 B4 B8 B11 -60.82(17) . . . . ?
Cl4 B4 B8 B11 151.66(15) . . . . ?
B9 B4 B8 B11 37.81(13) . . . . ?
B3 B4 B8 B11 -100.50(15) . . . . ?
B5 B4 B8 B11 0.35(19) . . . . ?
C20 B4 B8 B7 1.87(18) . . . . ?
Cl4 B4 B8 B7 -145.65(15) . . . . ?
B9 B4 B8 B7 100.50(15) . . . . ?
B3 B4 B8 B7 -37.81(14) . . . . ?
B5 B4 B8 B7 63.04(18) . . . . ?
C20 B4 B8 B9 -98.63(15) . . . . ?
Cl4 B4 B8 B9 113.86(18) . . . . ?
B3 B4 B8 B9 -138.31(15) . . . . ?
B5 B4 B8 B9 -37.45(14) . . . . ?
C20 B3 B8 Cl8 -151.81(14) . . . . ?
Cl3 B3 B8 Cl8 -5.4(2) . . . . ?
B7 B3 B8 Cl8 110.08(17) . . . . ?
B4 B3 B8 Cl8 -112.36(17) . . . . ?
B2 B3 B8 Cl8 147.33(14) . . . . ?
C20 B3 B8 B4 -39.45(13) . . . . ?
Cl3 B3 B8 B4 106.91(18) . . . . ?
B7 B3 B8 B4 -137.56(15) . . . . ?
B2 B3 B8 B4 -100.31(16) . . . . ?
C20 B3 B8 B11 60.44(17) . . . . ?
Cl3 B3 B8 B11 -153.20(15) . . . . ?
B7 B3 B8 B11 -37.67(14) . . . . ?
B4 B3 B8 B11 99.89(15) . . . . ?
B2 B3 B8 B11 -0.42(19) . . . . ?
C20 B3 B8 B7 98.11(15) . . . . ?
Cl3 B3 B8 B7 -115.53(18) . . . . ?
B4 B3 B8 B7 137.56(15) . . . . ?
B2 B3 B8 B7 37.25(14) . . . . ?
C20 B3 B8 B9 -2.35(18) . . . . ?
Cl3 B3 B8 B9 144.02(15) . . . . ?
B7 B3 B8 B9 -100.45(15) . . . . ?
B4 B3 B8 B9 37.10(13) . . . . ?
B2 B3 B8 B9 -63.21(18) . . . . ?
O1 P1 C7 C9 60.18(19) . . . . ?
C10 P1 C7 C9 167.12(17) . . . . ?
Pd1 P1 C7 C9 -55.1(2) . . . . ?
O1 P1 C7 C8 -176.33(17) . . . . ?
C10 P1 C7 C8 -69.4(2) . . . . ?
Pd1 P1 C7 C8 68.4(2) . . . . ?
C20 B2 B7 Cl7 -152.94(14) . . . . ?
Cl2 B2 B7 Cl7 -5.2(3) . . . . ?
B6 B2 B7 Cl7 108.60(17) . . . . ?
B3 B2 B7 Cl7 -113.17(18) . . . . ?
B1 B2 B7 Cl7 145.76(15) . . . . ?
C20 B2 B7 B3 -39.76(13) . . . . ?
Cl2 B2 B7 B3 107.99(18) . . . . ?
B6 B2 B7 B3 -138.23(15) . . . . ?
B1 B2 B7 B3 -101.06(16) . . . . ?
C20 B2 B7 B11 60.58(18) . . . . ?
Cl2 B2 B7 B11 -151.66(15) . . . . ?
B6 B2 B7 B11 -37.88(14) . . . . ?
B3 B2 B7 B11 100.34(15) . . . . ?
B1 B2 B7 B11 -0.72(19) . . . . ?
C20 B2 B7 B8 -2.63(19) . . . . ?
Cl2 B2 B7 B8 145.13(15) . . . . ?
B6 B2 B7 B8 -101.09(15) . . . . ?
B3 B2 B7 B8 37.13(14) . . . . ?
B1 B2 B7 B8 -63.93(18) . . . . ?
C20 B2 B7 B6 98.46(15) . . . . ?
Cl2 B2 B7 B6 -113.78(18) . . . . ?
B3 B2 B7 B6 138.23(15) . . . . ?
B1 B2 B7 B6 37.16(14) . . . . ?
C20 B3 B7 B2 39.33(13) . . . . ?
Cl3 B3 B7 B2 -106.36(18) . . . . ?
B8 B3 B7 B2 138.09(15) . . . . ?
B4 B3 B7 B2 100.27(16) . . . . ?
C20 B3 B7 Cl7 150.93(14) . . . . ?
Cl3 B3 B7 Cl7 5.2(3) . . . . ?
B8 B3 B7 Cl7 -110.31(18) . . . . ?
B4 B3 B7 Cl7 -148.13(15) . . . . ?
B2 B3 B7 Cl7 111.60(18) . . . . ?
C20 B3 B7 B11 -60.90(17) . . . . ?
Cl3 B3 B7 B11 153.41(15) . . . . ?
B8 B3 B7 B11 37.87(14) . . . . ?
B4 B3 B7 B11 0.04(19) . . . . ?
B2 B3 B7 B11 -100.23(16) . . . . ?
C20 B3 B7 B8 -98.76(15) . . . . ?
Cl3 B3 B7 B8 115.54(19) . . . . ?
B4 B3 B7 B8 -37.82(14) . . . . ?
B2 B3 B7 B8 -138.09(15) . . . . ?
C20 B3 B7 B6 1.97(18) . . . . ?
Cl3 B3 B7 B6 -143.73(16) . . . . ?
B8 B3 B7 B6 100.73(15) . . . . ?
B4 B3 B7 B6 62.91(18) . . . . ?
B2 B3 B7 B6 -37.37(14) . . . . ?
Cl8 B8 B7 B2 -149.29(14) . . . . ?
B4 B8 B7 B2 0.48(19) . . . . ?
B3 B8 B7 B2 -37.64(14) . . . . ?
B11 B8 B7 B2 99.71(16) . . . . ?
B9 B8 B7 B2 63.38(18) . . . . ?
Cl8 B8 B7 Cl7 1.2(2) . . . . ?
B4 B8 B7 Cl7 151.00(14) . . . . ?
B3 B8 B7 Cl7 112.88(17) . . . . ?
B11 B8 B7 Cl7 -109.77(17) . . . . ?
B9 B8 B7 Cl7 -146.10(14) . . . . ?
Cl8 B8 B7 B3 -111.65(17) . . . . ?
B4 B8 B7 B3 38.12(14) . . . . ?
B11 B8 B7 B3 137.35(15) . . . . ?
B9 B8 B7 B3 101.02(16) . . . . ?
Cl8 B8 B7 B11 111.00(16) . . . . ?
B4 B8 B7 B11 -99.23(15) . . . . ?
B3 B8 B7 B11 -137.35(15) . . . . ?
B9 B8 B7 B11 -36.33(14) . . . . ?
Cl8 B8 B7 B6 147.41(14) . . . . ?
B4 B8 B7 B6 -62.82(18) . . . . ?
B3 B8 B7 B6 -100.94(16) . . . . ?
B11 B8 B7 B6 36.41(14) . . . . ?
B9 B8 B7 B6 0.08(19) . . . . ?
P2 O2 C6 C5 175.12(16) . . . . ?
P2 O2 C6 C1 -4.6(2) . . . . ?
C4 C5 C6 O2 180.00(19) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C2 C1 C6 O2 -179.40(17) . . . . ?
Pd1 C1 C6 O2 -0.3(3) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
Pd1 C1 C6 C5 180.00(16) . . . . ?
C20 B1 B6 Cl6 -146.35(14) . . . . ?
Cl1 B1 B6 Cl6 0.3(2) . . . . ?
B10 B1 B6 Cl6 114.74(17) . . . . ?
B5 B1 B6 Cl6 152.50(14) . . . . ?
B2 B1 B6 Cl6 -107.46(17) . . . . ?
C20 B1 B6 B11 60.82(18) . . . . ?
Cl1 B1 B6 B11 -152.57(15) . . . . ?
B10 B1 B6 B11 -38.09(14) . . . . ?
B5 B1 B6 B11 -0.32(19) . . . . ?
B2 B1 B6 B11 99.71(16) . . . . ?
C20 B1 B6 B2 -38.89(13) . . . . ?
Cl1 B1 B6 B2 107.72(18) . . . . ?
B10 B1 B6 B2 -137.81(15) . . . . ?
B5 B1 B6 B2 -100.04(16) . . . . ?
C20 B1 B6 B7 -1.88(19) . . . . ?
Cl1 B1 B6 B7 144.73(15) . . . . ?
B10 B1 B6 B7 -100.80(15) . . . . ?
B5 B1 B6 B7 -63.03(18) . . . . ?
B2 B1 B6 B7 37.01(14) . . . . ?
C20 B1 B6 B10 98.92(15) . . . . ?
Cl1 B1 B6 B10 -114.47(18) . . . . ?
B5 B1 B6 B10 37.77(14) . . . . ?
B2 B1 B6 B10 137.81(15) . . . . ?
C20 B2 B6 B1 38.98(13) . . . . ?
Cl2 B2 B6 B1 -108.45(18) . . . . ?
B7 B2 B6 B1 138.06(15) . . . . ?
B3 B2 B6 B1 100.46(16) . . . . ?
C20 B2 B6 Cl6 149.39(14) . . . . ?
Cl2 B2 B6 Cl6 2.0(2) . . . . ?
B7 B2 B6 Cl6 -111.52(16) . . . . ?
B3 B2 B6 Cl6 -149.12(14) . . . . ?
B1 B2 B6 Cl6 110.42(16) . . . . ?
C20 B2 B6 B11 -61.35(18) . . . . ?
Cl2 B2 B6 B11 151.22(15) . . . . ?
B7 B2 B6 B11 37.74(14) . . . . ?
B3 B2 B6 B11 0.14(19) . . . . ?
B1 B2 B6 B11 -100.32(16) . . . . ?
C20 B2 B6 B7 -99.09(15) . . . . ?
Cl2 B2 B6 B7 113.48(18) . . . . ?
B3 B2 B6 B7 -37.60(14) . . . . ?
B1 B2 B6 B7 -138.06(15) . . . . ?
C20 B2 B6 B10 1.35(19) . . . . ?
Cl2 B2 B6 B10 -146.08(15) . . . . ?
B7 B2 B6 B10 100.44(15) . . . . ?
B3 B2 B6 B10 62.84(18) . . . . ?
B1 B2 B6 B10 -37.63(14) . . . . ?
B2 B7 B6 B1 -37.71(14) . . . . ?
Cl7 B7 B6 B1 -150.28(14) . . . . ?
B3 B7 B6 B1 -0.06(19) . . . . ?
B11 B7 B6 B1 99.38(16) . . . . ?
B8 B7 B6 B1 62.79(18) . . . . ?
B2 B7 B6 Cl6 106.18(17) . . . . ?
Cl7 B7 B6 Cl6 -6.4(2) . . . . ?
B3 B7 B6 Cl6 143.82(14) . . . . ?
B11 B7 B6 Cl6 -116.74(17) . . . . ?
B8 B7 B6 Cl6 -153.33(14) . . . . ?
B2 B7 B6 B11 -137.09(15) . . . . ?
Cl7 B7 B6 B11 110.34(17) . . . . ?
B3 B7 B6 B11 -99.44(16) . . . . ?
B8 B7 B6 B11 -36.59(14) . . . . ?
Cl7 B7 B6 B2 -112.57(17) . . . . ?
B3 B7 B6 B2 37.65(14) . . . . ?
B11 B7 B6 B2 137.09(15) . . . . ?
B8 B7 B6 B2 100.50(16) . . . . ?
B2 B7 B6 B10 -100.81(16) . . . . ?
Cl7 B7 B6 B10 146.61(14) . . . . ?
B3 B7 B6 B10 -63.17(18) . . . . ?
B11 B7 B6 B10 36.28(14) . . . . ?
B8 B7 B6 B10 -0.32(19) . . . . ?
O2 P2 C13 C14 174.81(15) . . . . ?
C16 P2 C13 C14 -78.03(17) . . . . ?
Pd1 P2 C13 C14 61.43(17) . . . . ?
O2 P2 C13 C15 51.74(17) . . . . ?
C16 P2 C13 C15 158.90(16) . . . . ?
Pd1 P2 C13 C15 -61.64(17) . . . . ?
O2 P2 C16 C17 53.84(16) . . . . ?
C13 P2 C16 C17 -54.00(17) . . . . ?
Pd1 P2 C16 C17 166.57(12) . . . . ?
O2 P2 C16 C18 -70.15(15) . . . . ?
C13 P2 C16 C18 -177.99(13) . . . . ?
Pd1 P2 C16 C18 42.58(15) . . . . ?
O4 S1 C19 F3 -55.73(18) . . . . ?
O5 S1 C19 F3 175.31(15) . . . . ?
O3 S1 C19 F3 63.86(17) . . . . ?
O4 S1 C19 F4 -176.39(15) . . . . ?
O5 S1 C19 F4 54.64(18) . . . . ?
O3 S1 C19 F4 -56.80(17) . . . . ?
O4 S1 C19 F2 64.11(19) . . . . ?
O5 S1 C19 F2 -64.85(19) . . . . ?
O3 S1 C19 F2 -176.30(17) . . . . ?
Cl2 B2 C20 B5 145.33(15) . . . . ?
B7 B2 C20 B5 -66.20(19) . . . . ?
B6 B2 C20 B5 -2.9(2) . . . . ?
B3 B2 C20 B5 -106.58(17) . . . . ?
B1 B2 C20 B5 36.34(15) . . . . ?
Cl2 B2 C20 B4 -144.35(15) . . . . ?
B7 B2 C20 B4 4.1(2) . . . . ?
B6 B2 C20 B4 67.41(19) . . . . ?
B3 B2 C20 B4 -36.25(15) . . . . ?
B1 B2 C20 B4 106.67(17) . . . . ?
Cl2 B2 C20 B1 108.99(18) . . . . ?
B7 B2 C20 B1 -102.54(16) . . . . ?
B6 B2 C20 B1 -39.25(14) . . . . ?
B3 B2 C20 B1 -142.92(15) . . . . ?
Cl2 B2 C20 B3 -108.10(18) . . . . ?
B7 B2 C20 B3 40.38(14) . . . . ?
B6 B2 C20 B3 103.67(15) . . . . ?
B1 B2 C20 B3 142.92(15) . . . . ?
Cl5 B5 C20 B2 -144.80(15) . . . . ?
B9 B5 C20 B2 66.35(18) . . . . ?
B10 B5 C20 B2 3.2(2) . . . . ?
B4 B5 C20 B2 106.31(17) . . . . ?
B1 B5 C20 B2 -36.41(15) . . . . ?
Cl5 B5 C20 B4 108.89(17) . . . . ?
B9 B5 C20 B4 -39.95(13) . . . . ?
B10 B5 C20 B4 -103.09(16) . . . . ?
B1 B5 C20 B4 -142.72(15) . . . . ?
Cl5 B5 C20 B1 -108.39(17) . . . . ?
B9 B5 C20 B1 102.77(15) . . . . ?
B10 B5 C20 B1 39.63(13) . . . . ?
B4 B5 C20 B1 142.72(15) . . . . ?
Cl5 B5 C20 B3 144.81(15) . . . . ?
B9 B5 C20 B3 -4.03(19) . . . . ?
B10 B5 C20 B3 -67.17(18) . . . . ?
B4 B5 C20 B3 35.92(15) . . . . ?
B1 B5 C20 B3 -106.80(16) . . . . ?
Cl4 B4 C20 B2 145.51(15) . . . . ?
B8 B4 C20 B2 -3.8(2) . . . . ?
B9 B4 C20 B2 -67.13(18) . . . . ?
B3 B4 C20 B2 36.32(15) . . . . ?
B5 B4 C20 B2 -106.97(17) . . . . ?
Cl4 B4 C20 B5 -107.52(17) . . . . ?
B8 B4 C20 B5 103.14(15) . . . . ?
B9 B4 C20 B5 39.84(13) . . . . ?
B3 B4 C20 B5 143.28(15) . . . . ?
Cl4 B4 C20 B1 -144.03(15) . . . . ?
B8 B4 C20 B1 66.64(18) . . . . ?
B9 B4 C20 B1 3.3(2) . . . . ?
B3 B4 C20 B1 106.78(17) . . . . ?
B5 B4 C20 B1 -36.50(15) . . . . ?
Cl4 B4 C20 B3 109.19(17) . . . . ?
B8 B4 C20 B3 -40.14(14) . . . . ?
B9 B4 C20 B3 -103.45(15) . . . . ?
B5 B4 C20 B3 -143.28(15) . . . . ?
Cl1 B1 C20 B2 -107.77(17) . . . . ?
B6 B1 C20 B2 39.80(14) . . . . ?
B10 B1 C20 B2 103.34(15) . . . . ?
B5 B1 C20 B2 143.00(15) . . . . ?
Cl1 B1 C20 B5 109.23(17) . . . . ?
B6 B1 C20 B5 -103.20(16) . . . . ?
B10 B1 C20 B5 -39.66(14) . . . . ?
B2 B1 C20 B5 -143.00(15) . . . . ?
Cl1 B1 C20 B4 145.73(15) . . . . ?
B6 B1 C20 B4 -66.70(19) . . . . ?
B10 B1 C20 B4 -3.2(2) . . . . ?
B5 B1 C20 B4 36.50(15) . . . . ?
B2 B1 C20 B4 -106.50(17) . . . . ?
Cl1 B1 C20 B3 -144.15(15) . . . . ?
B6 B1 C20 B3 3.4(2) . . . . ?
B10 B1 C20 B3 66.95(18) . . . . ?
B5 B1 C20 B3 106.62(17) . . . . ?
B2 B1 C20 B3 -36.38(15) . . . . ?
Cl3 B3 C20 B2 108.36(17) . . . . ?
B8 B3 C20 B2 -102.79(15) . . . . ?
B7 B3 C20 B2 -39.89(13) . . . . ?
B4 B3 C20 B2 -142.86(15) . . . . ?
Cl3 B3 C20 B5 -144.78(14) . . . . ?
B8 B3 C20 B5 4.08(19) . . . . ?
B7 B3 C20 B5 66.98(18) . . . . ?
B4 B3 C20 B5 -35.99(15) . . . . ?
B2 B3 C20 B5 106.86(16) . . . . ?
Cl3 B3 C20 B4 -108.78(17) . . . . ?
B8 B3 C20 B4 40.07(13) . . . . ?
B7 B3 C20 B4 102.97(15) . . . . ?
B2 B3 C20 B4 142.86(15) . . . . ?
Cl3 B3 C20 B1 144.82(14) . . . . ?
B8 B3 C20 B1 -66.32(18) . . . . ?
B7 B3 C20 B1 -3.4(2) . . . . ?
B4 B3 C20 B1 -106.39(17) . . . . ?
B2 B3 C20 B1 36.47(15) . . . . ?
S1 O3 B11 B6 -29.6(3) . . . . ?
S1 O3 B11 B7 -102.8(2) . . . . ?
S1 O3 B11 B10 48.8(3) . . . . ?
S1 O3 B11 B9 121.65(17) . . . . ?
S1 O3 B11 B8 -170.48(13) . . . . ?
B1 B6 B11 O3 153.98(18) . . . . ?
Cl6 B6 B11 O3 3.5(3) . . . . ?
B2 B6 B11 O3 -142.44(18) . . . . ?
B7 B6 B11 O3 -104.9(2) . . . . ?
B10 B6 B11 O3 115.8(2) . . . . ?
B1 B6 B11 B7 -101.09(16) . . . . ?
Cl6 B6 B11 B7 108.39(18) . . . . ?
B2 B6 B11 B7 -37.51(14) . . . . ?
B10 B6 B11 B7 -139.25(15) . . . . ?
B1 B6 B11 B10 38.16(14) . . . . ?
Cl6 B6 B11 B10 -112.36(19) . . . . ?
B2 B6 B11 B10 101.75(15) . . . . ?
B7 B6 B11 B10 139.25(15) . . . . ?
B1 B6 B11 B9 0.65(19) . . . . ?
Cl6 B6 B11 B9 -149.87(15) . . . . ?
B2 B6 B11 B9 64.24(18) . . . . ?
B7 B6 B11 B9 101.74(16) . . . . ?
B10 B6 B11 B9 -37.51(14) . . . . ?
B1 B6 B11 B8 -63.99(18) . . . . ?
Cl6 B6 B11 B8 145.49(15) . . . . ?
B2 B6 B11 B8 -0.40(19) . . . . ?
B7 B6 B11 B8 37.10(14) . . . . ?
B10 B6 B11 B8 -102.15(16) . . . . ?
B2 B7 B11 O3 156.71(16) . . . . ?
Cl7 B7 B11 O3 9.5(2) . . . . ?
B3 B7 B11 O3 -139.70(16) . . . . ?
B8 B7 B11 O3 -102.13(18) . . . . ?
B6 B7 B11 O3 118.70(18) . . . . ?
B2 B7 B11 B6 38.01(14) . . . . ?
Cl7 B7 B11 B6 -109.18(17) . . . . ?
B3 B7 B11 B6 101.60(16) . . . . ?
B8 B7 B11 B6 139.17(15) . . . . ?
B2 B7 B11 B10 0.70(19) . . . . ?
Cl7 B7 B11 B10 -146.49(14) . . . . ?
B3 B7 B11 B10 64.29(18) . . . . ?
B8 B7 B11 B10 101.86(16) . . . . ?
B6 B7 B11 B10 -37.31(14) . . . . ?
B2 B7 B11 B9 -64.04(18) . . . . ?
Cl7 B7 B11 B9 148.78(14) . . . . ?
B3 B7 B11 B9 -0.45(19) . . . . ?
B8 B7 B11 B9 37.13(14) . . . . ?
B6 B7 B11 B9 -102.04(16) . . . . ?
B2 B7 B11 B8 -101.16(15) . . . . ?
Cl7 B7 B11 B8 111.65(17) . . . . ?
B3 B7 B11 B8 -37.57(14) . . . . ?
B6 B7 B11 B8 -139.17(15) . . . . ?
Cl8 B8 B11 O3 0.2(2) . . . . ?
B4 B8 B11 O3 -148.32(15) . . . . ?
B3 B8 B11 O3 148.14(15) . . . . ?
B7 B8 B11 O3 110.36(17) . . . . ?
B9 B8 B11 O3 -110.52(17) . . . . ?
Cl8 B8 B11 B6 -147.41(14) . . . . ?
B4 B8 B11 B6 64.05(18) . . . . ?
B3 B8 B11 B6 0.52(19) . . . . ?
B7 B8 B11 B6 -37.27(14) . . . . ?
B9 B8 B11 B6 101.86(16) . . . . ?
Cl8 B8 B11 B7 -110.14(17) . . . . ?
B4 B8 B11 B7 101.32(16) . . . . ?
B3 B8 B11 B7 37.78(14) . . . . ?
B9 B8 B11 B7 139.13(15) . . . . ?
Cl8 B8 B11 B10 147.58(14) . . . . ?
B4 B8 B11 B10 -0.96(19) . . . . ?
B3 B8 B11 B10 -64.50(18) . . . . ?
B7 B8 B11 B10 -102.28(16) . . . . ?
B9 B8 B11 B10 36.85(14) . . . . ?
Cl8 B8 B11 B9 110.73(17) . . . . ?
B4 B8 B11 B9 -37.81(14) . . . . ?
B3 B8 B11 B9 -101.35(15) . . . . ?
B7 B8 B11 B9 -139.13(15) . . . . ?
O1 P1 C10 C11 -160.11(19) . . . . ?
C7 P1 C10 C11 91.9(2) . . . . ?
Pd1 P1 C10 C11 -48.6(2) . . . . ?
O1 P1 C10 C12 70.45(19) . . . . ?
C7 P1 C10 C12 -37.5(2) . . . . ?
Pd1 P1 C10 C12 -178.07(15) . . . . ?
C20 B1 B10 Cl10 147.19(14) . . . . ?
Cl1 B1 B10 Cl10 -0.5(2) . . . . ?
B6 B1 B10 Cl10 -113.82(17) . . . . ?
B5 B1 B10 Cl10 108.26(17) . . . . ?
B2 B1 B10 Cl10 -151.81(14) . . . . ?
C20 B1 B10 B5 38.92(13) . . . . ?
Cl1 B1 B10 B5 -108.75(18) . . . . ?
B6 B1 B10 B5 137.92(15) . . . . ?
B2 B1 B10 B5 99.93(16) . . . . ?
C20 B1 B10 B11 -61.07(17) . . . . ?
Cl1 B1 B10 B11 151.26(14) . . . . ?
B6 B1 B10 B11 37.93(13) . . . . ?
B5 B1 B10 B11 -99.99(15) . . . . ?
B2 B1 B10 B11 -0.06(19) . . . . ?
C20 B1 B10 B9 1.60(18) . . . . ?
Cl1 B1 B10 B9 -146.08(15) . . . . ?
B6 B1 B10 B9 100.59(15) . . . . ?
B5 B1 B10 B9 -37.33(14) . . . . ?
B2 B1 B10 B9 62.60(18) . . . . ?
C20 B1 B10 B6 -98.99(15) . . . . ?
Cl1 B1 B10 B6 113.33(18) . . . . ?
B5 B1 B10 B6 -137.92(15) . . . . ?
B2 B1 B10 B6 -37.99(14) . . . . ?
C20 B5 B10 Cl10 -151.20(14) . . . . ?
Cl5 B5 B10 Cl10 -4.3(2) . . . . ?
B9 B5 B10 Cl10 110.18(16) . . . . ?
B4 B5 B10 Cl10 147.44(14) . . . . ?
B1 B5 B10 Cl10 -112.11(16) . . . . ?
C20 B5 B10 B1 -39.09(13) . . . . ?
Cl5 B5 B10 B1 107.76(18) . . . . ?
B9 B5 B10 B1 -137.72(15) . . . . ?
B4 B5 B10 B1 -100.46(16) . . . . ?
C20 B5 B10 B11 60.42(17) . . . . ?
Cl5 B5 B10 B11 -152.72(15) . . . . ?
B9 B5 B10 B11 -38.20(13) . . . . ?
B4 B5 B10 B11 -0.95(19) . . . . ?
B1 B5 B10 B11 99.51(15) . . . . ?
C20 B5 B10 B9 98.62(15) . . . . ?
Cl5 B5 B10 B9 -114.52(18) . . . . ?
B4 B5 B10 B9 37.26(14) . . . . ?
B1 B5 B10 B9 137.72(15) . . . . ?
C20 B5 B10 B6 -2.09(19) . . . . ?
Cl5 B5 B10 B6 144.77(15) . . . . ?
B9 B5 B10 B6 -100.71(15) . . . . ?
B4 B5 B10 B6 -63.45(18) . . . . ?
B1 B5 B10 B6 37.00(14) . . . . ?
O3 B11 B10 Cl10 -3.2(3) . . . . ?
B6 B11 B10 Cl10 113.00(17) . . . . ?
B7 B11 B10 Cl10 150.30(14) . . . . ?
B9 B11 B10 Cl10 -108.23(17) . . . . ?
B8 B11 B10 Cl10 -145.06(15) . . . . ?
O3 B11 B10 B1 -153.88(17) . . . . ?
B6 B11 B10 B1 -37.69(13) . . . . ?
B7 B11 B10 B1 -0.39(19) . . . . ?
B9 B11 B10 B1 101.08(15) . . . . ?
B8 B11 B10 B1 64.25(18) . . . . ?
O3 B11 B10 B5 143.05(18) . . . . ?
B6 B11 B10 B5 -100.76(15) . . . . ?
B7 B11 B10 B5 -63.46(18) . . . . ?
B9 B11 B10 B5 38.01(13) . . . . ?
B8 B11 B10 B5 1.18(19) . . . . ?
O3 B11 B10 B9 105.0(2) . . . . ?
B6 B11 B10 B9 -138.76(15) . . . . ?
B7 B11 B10 B9 -101.47(15) . . . . ?
B8 B11 B10 B9 -36.83(14) . . . . ?
O3 B11 B10 B6 -116.2(2) . . . . ?
B7 B11 B10 B6 37.29(14) . . . . ?
B9 B11 B10 B6 138.76(15) . . . . ?
B8 B11 B10 B6 101.93(16) . . . . ?
B1 B6 B10 Cl10 109.63(17) . . . . ?
Cl6 B6 B10 Cl10 2.1(2) . . . . ?
B11 B6 B10 Cl10 -113.60(17) . . . . ?
B2 B6 B10 Cl10 147.66(15) . . . . ?
B7 B6 B10 Cl10 -149.87(14) . . . . ?
Cl6 B6 B10 B1 -107.53(18) . . . . ?
B11 B6 B10 B1 136.77(15) . . . . ?
B2 B6 B10 B1 38.03(14) . . . . ?
B7 B6 B10 B1 100.49(16) . . . . ?
B1 B6 B10 B5 -37.56(14) . . . . ?
Cl6 B6 B10 B5 -145.09(15) . . . . ?
B11 B6 B10 B5 99.21(15) . . . . ?
B2 B6 B10 B5 0.47(19) . . . . ?
B7 B6 B10 B5 62.93(18) . . . . ?
B1 B6 B10 B11 -136.77(15) . . . . ?
Cl6 B6 B10 B11 115.71(18) . . . . ?
B2 B6 B10 B11 -98.74(16) . . . . ?
B7 B6 B10 B11 -36.27(14) . . . . ?
B1 B6 B10 B9 -100.07(15) . . . . ?
Cl6 B6 B10 B9 152.41(14) . . . . ?
B11 B6 B10 B9 36.70(13) . . . . ?
B2 B6 B10 B9 -62.04(18) . . . . ?
B7 B6 B10 B9 0.43(19) . . . . ?
C20 B5 B9 Cl9 150.83(14) . . . . ?
Cl5 B5 B9 Cl9 3.4(2) . . . . ?
B10 B5 B9 Cl9 -110.06(17) . . . . ?
B4 B5 B9 Cl9 111.49(17) . . . . ?
B1 B5 B9 Cl9 -147.82(14) . . . . ?
C20 B5 B9 B4 39.34(13) . . . . ?
Cl5 B5 B9 B4 -108.08(17) . . . . ?
B10 B5 B9 B4 138.45(15) . . . . ?
B1 B5 B9 B4 100.69(16) . . . . ?
C20 B5 B9 B11 -60.83(17) . . . . ?
Cl5 B5 B9 B11 151.74(14) . . . . ?
B10 B5 B9 B11 38.27(13) . . . . ?
B4 B5 B9 B11 -100.18(15) . . . . ?
B1 B5 B9 B11 0.51(19) . . . . ?
C20 B5 B9 B10 -99.11(15) . . . . ?
Cl5 B5 B9 B10 113.47(18) . . . . ?
B4 B5 B9 B10 -138.45(15) . . . . ?
B1 B5 B9 B10 -37.76(14) . . . . ?
C20 B5 B9 B8 2.22(18) . . . . ?
Cl5 B5 B9 B8 -145.20(14) . . . . ?
B10 B5 B9 B8 101.33(15) . . . . ?
B4 B5 B9 B8 -37.12(13) . . . . ?
B1 B5 B9 B8 63.57(18) . . . . ?
C20 B4 B9 Cl9 -151.15(14) . . . . ?
Cl4 B4 B9 Cl9 -5.3(2) . . . . ?
B8 B4 B9 Cl9 110.01(17) . . . . ?
B3 B4 B9 Cl9 147.36(14) . . . . ?
B5 B4 B9 Cl9 -111.89(17) . . . . ?
C20 B4 B9 B5 -39.26(13) . . . . ?
Cl4 B4 B9 B5 106.58(18) . . . . ?
B8 B4 B9 B5 -138.11(15) . . . . ?
B3 B4 B9 B5 -100.75(16) . . . . ?
C20 B4 B9 B11 60.85(17) . . . . ?
Cl4 B4 B9 B11 -153.31(15) . . . . ?
B8 B4 B9 B11 -38.00(14) . . . . ?
B3 B4 B9 B11 -0.64(19) . . . . ?
B5 B4 B9 B11 100.11(15) . . . . ?
C20 B4 B9 B10 -2.07(18) . . . . ?
Cl4 B4 B9 B10 143.77(15) . . . . ?
B8 B4 B9 B10 -100.92(16) . . . . ?
B3 B4 B9 B10 -63.56(19) . . . . ?
B5 B4 B9 B10 37.19(14) . . . . ?
C20 B4 B9 B8 98.85(15) . . . . ?
Cl4 B4 B9 B8 -115.31(18) . . . . ?
B3 B4 B9 B8 37.35(14) . . . . ?
B5 B4 B9 B8 138.11(15) . . . . ?
O3 B11 B9 Cl9 -8.2(2) . . . . ?
B6 B11 B9 Cl9 147.75(14) . . . . ?
B7 B11 B9 Cl9 -147.38(14) . . . . ?
B10 B11 B9 Cl9 110.12(17) . . . . ?
B8 B11 B9 Cl9 -110.30(17) . . . . ?
O3 B11 B9 B5 -156.65(16) . . . . ?
B6 B11 B9 B5 -0.73(19) . . . . ?
B7 B11 B9 B5 64.15(18) . . . . ?
B10 B11 B9 B5 -38.35(14) . . . . ?
B8 B11 B9 B5 101.23(15) . . . . ?
O3 B11 B9 B4 139.88(16) . . . . ?
B6 B11 B9 B4 -64.20(18) . . . . ?
B7 B11 B9 B4 0.67(19) . . . . ?
B10 B11 B9 B4 -101.82(15) . . . . ?
B8 B11 B9 B4 37.75(14) . . . . ?
O3 B11 B9 B10 -118.30(18) . . . . ?
B6 B11 B9 B10 37.62(14) . . . . ?
B7 B11 B9 B10 102.50(16) . . . . ?
B8 B11 B9 B10 139.57(15) . . . . ?
O3 B11 B9 B8 102.13(18) . . . . ?
B6 B11 B9 B8 -101.95(16) . . . . ?
B7 B11 B9 B8 -37.08(14) . . . . ?
B10 B11 B9 B8 -139.57(15) . . . . ?
Cl10 B10 B9 Cl9 3.6(2) . . . . ?
B1 B10 B9 Cl9 149.71(14) . . . . ?
B5 B10 B9 Cl9 111.95(17) . . . . ?
B11 B10 B9 Cl9 -111.44(16) . . . . ?
B6 B10 B9 Cl9 -148.06(14) . . . . ?
Cl10 B10 B9 B5 -108.35(16) . . . . ?
B1 B10 B9 B5 37.76(14) . . . . ?
B11 B10 B9 B5 136.61(15) . . . . ?
B6 B10 B9 B5 99.99(16) . . . . ?
Cl10 B10 B9 B4 -145.81(14) . . . . ?
B1 B10 B9 B4 0.30(19) . . . . ?
B5 B10 B9 B4 -37.46(14) . . . . ?
B11 B10 B9 B4 99.15(15) . . . . ?
B6 B10 B9 B4 62.53(18) . . . . ?
Cl10 B10 B9 B11 115.03(16) . . . . ?
B1 B10 B9 B11 -98.85(15) . . . . ?
B5 B10 B9 B11 -136.61(15) . . . . ?
B6 B10 B9 B11 -36.62(13) . . . . ?
Cl10 B10 B9 B8 151.28(14) . . . . ?
B1 B10 B9 B8 -62.61(18) . . . . ?
B5 B10 B9 B8 -100.37(16) . . . . ?
B11 B10 B9 B8 36.24(14) . . . . ?
B6 B10 B9 B8 -0.38(19) . . . . ?
Cl8 B8 B9 Cl9 0.7(2) . . . . ?
B4 B8 B9 Cl9 -111.42(16) . . . . ?
B3 B8 B9 Cl9 -148.94(14) . . . . ?
B11 B8 B9 Cl9 111.51(16) . . . . ?
B7 B8 B9 Cl9 147.84(14) . . . . ?
Cl8 B8 B9 B5 149.74(14) . . . . ?
B4 B8 B9 B5 37.61(14) . . . . ?
B3 B8 B9 B5 0.09(19) . . . . ?
B11 B8 B9 B5 -99.46(15) . . . . ?
B7 B8 B9 B5 -63.13(17) . . . . ?
Cl8 B8 B9 B4 112.12(17) . . . . ?
B3 B8 B9 B4 -37.52(14) . . . . ?
B11 B8 B9 B4 -137.07(15) . . . . ?
B7 B8 B9 B4 -100.74(16) . . . . ?
Cl8 B8 B9 B11 -110.80(17) . . . . ?
B4 B8 B9 B11 137.07(15) . . . . ?
B3 B8 B9 B11 99.55(15) . . . . ?
B7 B8 B9 B11 36.34(14) . . . . ?
Cl8 B8 B9 B10 -146.95(14) . . . . ?
B4 B8 B9 B10 100.92(16) . . . . ?
B3 B8 B9 B10 63.40(18) . . . . ?
B11 B8 B9 B10 -36.15(13) . . . . ?
B7 B8 B9 B10 0.19(19) . . . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_F-PoCoP-iPr_Pd_HCB11Cl11
_database_code_depnum_ccdc_archive 'CCDC 1060349'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 F O2 P2 Pd, C H B11 Cl11'
_chemical_formula_sum            'C19 H31 B11 Cl11 F O2 P2 Pd'
_chemical_formula_weight         987.64

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.1582(10)
_cell_length_b                   12.0726(13)
_cell_length_c                   20.864(2)
_cell_angle_alpha                76.5340(10)
_cell_angle_beta                 88.5970(10)
_cell_angle_gamma                78.7150(10)
_cell_volume                     2199.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.188
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26009
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9989
_reflns_number_gt                8571
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_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)+(0.0188P)²+0.8191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9989
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
C19 C 0.0668(2) 0.86486(17) 0.10085(10) 0.0155(4) Uani 1 1 d . . . . .
H19 H 0.0852 0.9401 0.0775 0.034(7) Uiso 1 1 calc R . . . .
Pd1 Pd 0.42596(2) 0.34309(2) 0.26881(2) 0.01432(5) Uani 1 1 d . . . . .
Cl1 Cl 0.36865(5) 0.75908(4) 0.05575(3) 0.01979(11) Uani 1 1 d . . . . .
B1 B 0.2017(3) 0.74562(19) 0.09783(11) 0.0150(5) Uani 1 1 d . . . . .
C1 C 0.5157(2) 0.18592(18) 0.32059(10) 0.0185(4) Uani 1 1 d . . . . .
F1 F 0.6868(2) -0.14351(12) 0.42938(7) 0.0479(4) Uani 1 1 d . . . . .
O1 O 0.54990(17) 0.11249(12) 0.22327(7) 0.0208(3) Uani 1 1 d . . . . .
P1 P 0.47630(6) 0.24649(4) 0.18444(3) 0.01429(11) Uani 1 1 d . . . . .
Cl5 Cl 0.02246(6) 0.81433(4) -0.03266(2) 0.02112(11) Uani 1 1 d . . . . .
B5 B 0.0270(3) 0.7738(2) 0.05499(11) 0.0152(5) Uani 1 1 d . . . . .
C5 C 0.5945(3) 0.0522(2) 0.42633(11) 0.0273(5) Uani 1 1 d . . . . .
H5 H 0.6078 0.0377 0.4728 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6327(3) -0.0344(2) 0.39310(12) 0.0320(6) Uani 1 1 d . . . . .
Cl4 Cl -0.25949(6) 0.95320(4) 0.06019(3) 0.02260(11) Uani 1 1 d . . . . .
B4 B -0.1143(3) 0.8425(2) 0.10126(12) 0.0162(5) Uani 1 1 d . . . . .
C18 C 0.1498(3) 0.3251(3) 0.40417(14) 0.0431(7) Uani 1 1 d . . . . .
H18A H 0.1418 0.3235 0.3576 0.065 Uiso 1 1 calc R U . . .
H18B H 0.0501 0.3471 0.4210 0.065 Uiso 1 1 calc R U . . .
H18C H 0.1972 0.2479 0.4296 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6196(3) -0.0187(2) 0.32592(11) 0.0280(5) Uani 1 1 d . . . . .
H3 H 0.6485 -0.0812 0.3049 0.034 Uiso 1 1 calc R U . . .
Cl3 Cl -0.08501(6) 0.98260(4) 0.20473(3) 0.02272(12) Uani 1 1 d . . . . .
B3 B -0.0257(3) 0.8575(2) 0.17362(12) 0.0169(5) Uani 1 1 d . . . . .
P2 P 0.42263(7) 0.37807(5) 0.37277(3) 0.01985(12) Uani 1 1 d . . . . .
Cl2 Cl 0.30349(6) 0.85856(4) 0.20295(3) 0.02148(11) Uani 1 1 d . . . . .
B2 B 0.1690(3) 0.79708(19) 0.17221(12) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.5619(2) 0.09338(18) 0.29041(10) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.49598(18) 0.25172(13) 0.42083(7) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.3268(2) 0.22070(17) 0.13754(10) 0.0174(4) Uani 1 1 d . . . . .
H7 H 0.2811 0.2960 0.1072 0.021 Uiso 1 1 calc R U . . .
Cl7 Cl 0.05580(6) 0.69104(5) 0.30934(3) 0.02394(12) Uani 1 1 d . . . . .
B7 B 0.0481(3) 0.7162(2) 0.22172(11) 0.0152(5) Uani 1 1 d . . . . .
C6 C 0.5355(2) 0.16219(19) 0.38869(11) 0.0220(5) Uani 1 1 d . . . . .
Cl6 Cl 0.36053(5) 0.55198(4) 0.20848(2) 0.01690(10) Uani 1 1 d . . . . .
B6 B 0.1877(2) 0.64716(19) 0.17416(11) 0.0139(4) Uani 1 1 d . . . . .
C8 C 0.2073(2) 0.1816(2) 0.18551(12) 0.0261(5) Uani 1 1 d . . . . .
H8A H 0.1253 0.1682 0.1608 0.039 Uiso 1 1 calc R U . . .
H8B H 0.1694 0.2420 0.2093 0.039 Uiso 1 1 calc R U . . .
H8C H 0.2508 0.1094 0.2171 0.039 Uiso 1 1 calc R U . . .
Cl8 Cl -0.29814(6) 0.74310(5) 0.22010(3) 0.02511(12) Uani 1 1 d . . . . .
B8 B -0.1269(3) 0.7437(2) 0.17827(12) 0.0166(5) Uani 1 1 d . . . . .
C9 C 0.3848(2) 0.13359(19) 0.09563(11) 0.0219(5) Uani 1 1 d . . . . .
H9A H 0.3009 0.1186 0.0729 0.033 Uiso 1 1 calc R U . . .
H9B H 0.4370 0.0608 0.1241 0.033 Uiso 1 1 calc R U . . .
H9C H 0.4536 0.1655 0.0630 0.033 Uiso 1 1 calc R U . . .
Cl9 Cl -0.23130(6) 0.63750(5) 0.06874(3) 0.02324(12) Uani 1 1 d . . . . .
B9 B -0.0941(3) 0.6922(2) 0.10414(12) 0.0162(5) Uani 1 1 d . . . . .
C10 C 0.6226(2) 0.28629(18) 0.12833(10) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.6604 0.2208 0.1067 0.021 Uiso 1 1 calc R U . . .
Cl10 Cl 0.16026(6) 0.51733(4) 0.06170(3) 0.01958(11) Uani 1 1 d . . . . .
B10 B 0.1006(2) 0.6325(2) 0.10173(12) 0.0147(5) Uani 1 1 d . . . . .
C12 C 0.5614(3) 0.39489(19) 0.07470(11) 0.0237(5) Uani 1 1 d . . . . .
H12A H 0.6413 0.4147 0.0447 0.036 Uiso 1 1 calc R U . . .
H12B H 0.5229 0.4598 0.0952 0.036 Uiso 1 1 calc R U . . .
H12C H 0.4808 0.3798 0.0499 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7515(2) 0.3051(2) 0.16734(12) 0.0265(5) Uani 1 1 d . . . . .
H11A H 0.8329 0.3217 0.1375 0.040 Uiso 1 1 calc R U . . .
H11B H 0.7871 0.2349 0.2018 0.040 Uiso 1 1 calc R U . . .
H11C H 0.7170 0.3708 0.1877 0.040 Uiso 1 1 calc R U . . .
Cl11 Cl -0.02066(6) 0.47357(4) 0.22317(3) 0.02243(11) Uani 1 1 d . . . . .
B11 B 0.0078(3) 0.6127(2) 0.17902(12) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.5443(3) 0.4696(2) 0.39142(12) 0.0291(5) Uani 1 1 d . . . . .
H13 H 0.5596 0.4513 0.4403 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4773(3) 0.5991(2) 0.36849(13) 0.0367(6) Uani 1 1 d . . . . .
H14A H 0.4603 0.6190 0.3206 0.055 Uiso 1 1 calc R U . . .
H14B H 0.5461 0.6446 0.3799 0.055 Uiso 1 1 calc R U . . .
H14C H 0.3823 0.6165 0.3903 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6960(3) 0.4401(3) 0.36064(15) 0.0442(7) Uani 1 1 d . . . . .
H15A H 0.6846 0.4607 0.3125 0.066 Uiso 1 1 calc R U . . .
H15B H 0.7361 0.3567 0.3756 0.066 Uiso 1 1 calc R U . . .
H15C H 0.7645 0.4839 0.3741 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2574(3) 0.4198(2) 0.48253(12) 0.0373(6) Uani 1 1 d . . . . .
H17A H 0.3100 0.4821 0.4849 0.056 Uiso 1 1 calc R U . . .
H17B H 0.3132 0.3456 0.5081 0.056 Uiso 1 1 calc R U . . .
H17C H 0.1578 0.4358 0.5006 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2437(3) 0.4135(2) 0.41082(11) 0.0269(5) Uani 1 1 d . . . . .
H16 H 0.1916 0.4915 0.3854 0.032 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
C19 B5 1.709(3) . ?
C19 B3 1.713(3) . ?
C19 B1 1.716(3) . ?
C19 B2 1.722(3) . ?
C19 B4 1.731(3) . ?
C19 H19 0.9700 . ?
Pd1 C1 1.980(2) . ?
Pd1 P2 2.3026(6) . ?
Pd1 P1 2.3190(6) . ?
Pd1 Cl6 2.5041(5) . ?
Cl1 B1 1.761(2) . ?
B1 B6 1.770(3) . ?
B1 B10 1.780(3) . ?
B1 B5 1.786(3) . ?
B1 B2 1.799(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.398(3) . ?
F1 C4 1.361(3) . ?
O1 C2 1.369(3) . ?
O1 P1 1.6484(15) . ?
P1 C7 1.817(2) . ?
P1 C10 1.819(2) . ?
Cl5 B5 1.779(2) . ?
B5 B10 1.767(3) . ?
B5 B9 1.776(3) . ?
B5 B4 1.785(3) . ?
C5 C4 1.371(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.375(3) . ?
Cl4 B4 1.765(2) . ?
B4 B9 1.775(3) . ?
B4 B8 1.780(3) . ?
B4 B3 1.793(3) . ?
C18 C16 1.527(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 C2 1.390(3) . ?
C3 H3 0.9500 . ?
Cl3 B3 1.765(2) . ?
B3 B7 1.778(3) . ?
B3 B8 1.785(3) . ?
B3 B2 1.792(3) . ?
P2 O2 1.6441(16) . ?
P2 C16 1.821(2) . ?
P2 C13 1.822(2) . ?
Cl2 B2 1.760(2) . ?
B2 B7 1.773(3) . ?
B2 B6 1.775(3) . ?
O2 C6 1.386(3) . ?
C7 C9 1.530(3) . ?
C7 C8 1.533(3) . ?
C7 H7 1.0000 . ?
Cl7 B7 1.783(2) . ?
B7 B11 1.791(3) . ?
B7 B6 1.794(3) . ?
B7 B8 1.795(3) . ?
Cl6 B6 1.817(2) . ?
B6 B11 1.771(3) . ?
B6 B10 1.786(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl8 B8 1.777(2) . ?
B8 B9 1.795(3) . ?
B8 B11 1.802(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl9 B9 1.777(2) . ?
B9 B10 1.792(3) . ?
B9 B11 1.804(3) . ?
C10 C12 1.531(3) . ?
C10 C11 1.532(3) . ?
C10 H10 1.0000 . ?
Cl10 B10 1.775(2) . ?
B10 B11 1.792(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cl11 B11 1.782(2) . ?
C13 C14 1.529(3) . ?
C13 C15 1.529(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C16 1.525(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16 1.0000 . ?

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
B5 C19 B3 114.64(16) . . ?
B5 C19 B1 62.86(13) . . ?
B3 C19 B1 115.34(16) . . ?
B5 C19 B2 114.99(15) . . ?
B3 C19 B2 62.90(13) . . ?
B1 C19 B2 63.12(13) . . ?
B5 C19 B4 62.51(13) . . ?
B3 C19 B4 62.74(13) . . ?
B1 C19 B4 115.00(15) . . ?
B2 C19 B4 114.97(16) . . ?
B5 C19 H19 117.8 . . ?
B3 C19 H19 117.5 . . ?
B1 C19 H19 117.2 . . ?
B2 C19 H19 117.4 . . ?
B4 C19 H19 117.7 . . ?
C1 Pd1 P2 80.07(6) . . ?
C1 Pd1 P1 80.06(6) . . ?
P2 Pd1 P1 159.95(2) . . ?
C1 Pd1 Cl6 168.55(6) . . ?
P2 Pd1 Cl6 95.89(2) . . ?
P1 Pd1 Cl6 103.115(19) . . ?
C19 B1 Cl1 121.57(15) . . ?
C19 B1 B6 103.96(15) . . ?
Cl1 B1 B6 124.87(15) . . ?
C19 B1 B10 104.09(15) . . ?
Cl1 B1 B10 126.00(15) . . ?
B6 B1 B10 60.40(13) . . ?
C19 B1 B5 58.38(12) . . ?
Cl1 B1 B5 121.82(15) . . ?
B6 B1 B5 107.37(16) . . ?
B10 B1 B5 59.39(13) . . ?
C19 B1 B2 58.58(12) . . ?
Cl1 B1 B2 119.23(15) . . ?
B6 B1 B2 59.64(13) . . ?
B10 B1 B2 108.09(16) . . ?
B5 B1 B2 107.59(15) . . ?
C6 C1 C2 116.80(19) . . ?
C6 C1 Pd1 121.69(16) . . ?
C2 C1 Pd1 121.51(16) . . ?
C2 O1 P1 115.49(13) . . ?
O1 P1 C7 100.64(9) . . ?
O1 P1 C10 102.41(9) . . ?
C7 P1 C10 108.82(10) . . ?
O1 P1 Pd1 103.53(6) . . ?
C7 P1 Pd1 121.16(7) . . ?
C10 P1 Pd1 116.85(7) . . ?
C19 B5 B10 104.96(16) . . ?
C19 B5 B9 105.08(16) . . ?
B10 B5 B9 60.76(13) . . ?
C19 B5 Cl5 121.25(15) . . ?
B10 B5 Cl5 124.08(15) . . ?
B9 B5 Cl5 125.28(15) . . ?
C19 B5 B4 59.35(12) . . ?
B10 B5 B4 108.77(16) . . ?
B9 B5 B4 59.80(13) . . ?
Cl5 B5 B4 120.73(15) . . ?
C19 B5 B1 58.76(12) . . ?
B10 B5 B1 60.14(13) . . ?
B9 B5 B1 108.92(16) . . ?
Cl5 B5 B1 118.93(15) . . ?
B4 B5 B1 109.00(16) . . ?
C4 C5 C6 116.6(2) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
F1 C4 C5 117.5(2) . . ?
F1 C4 C3 117.9(2) . . ?
C5 C4 C3 124.6(2) . . ?
C19 B4 Cl4 120.82(15) . . ?
C19 B4 B9 104.19(15) . . ?
Cl4 B4 B9 125.66(16) . . ?
C19 B4 B8 104.10(16) . . ?
Cl4 B4 B8 126.05(15) . . ?
B9 B4 B8 60.64(13) . . ?
C19 B4 B5 58.14(12) . . ?
Cl4 B4 B5 120.07(15) . . ?
B9 B4 B5 59.85(13) . . ?
B8 B4 B5 108.00(16) . . ?
C19 B4 B3 58.14(12) . . ?
Cl4 B4 B3 120.33(15) . . ?
B9 B4 B3 108.27(16) . . ?
B8 B4 B3 59.94(13) . . ?
B5 B4 B3 107.23(16) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C3 C2 116.5(2) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C19 B3 Cl3 121.02(15) . . ?
C19 B3 B7 104.32(15) . . ?
Cl3 B3 B7 125.43(16) . . ?
C19 B3 B8 104.64(16) . . ?
Cl3 B3 B8 125.43(15) . . ?
B7 B3 B8 60.51(13) . . ?
C19 B3 B2 58.77(12) . . ?
Cl3 B3 B2 119.91(15) . . ?
B7 B3 B2 59.55(13) . . ?
B8 B3 B2 108.23(16) . . ?
C19 B3 B4 59.12(13) . . ?
Cl3 B3 B4 120.05(15) . . ?
B7 B3 B4 108.19(16) . . ?
B8 B3 B4 59.67(13) . . ?
B2 B3 B4 108.59(16) . . ?
O2 P2 C16 101.97(10) . . ?
O2 P2 C13 101.19(10) . . ?
C16 P2 C13 108.55(11) . . ?
O2 P2 Pd1 104.34(6) . . ?
C16 P2 Pd1 118.81(8) . . ?
C13 P2 Pd1 118.75(8) . . ?
C19 B2 Cl2 122.63(15) . . ?
C19 B2 B7 104.17(16) . . ?
Cl2 B2 B7 124.68(15) . . ?
C19 B2 B6 103.52(16) . . ?
Cl2 B2 B6 124.68(15) . . ?
B7 B2 B6 60.75(13) . . ?
C19 B2 B3 58.32(12) . . ?
Cl2 B2 B3 121.16(15) . . ?
B7 B2 B3 59.81(13) . . ?
B6 B2 B3 107.86(16) . . ?
C19 B2 B1 58.29(12) . . ?
Cl2 B2 B1 120.28(15) . . ?
B7 B2 B1 108.23(16) . . ?
B6 B2 B1 59.36(13) . . ?
B3 B2 B1 107.58(16) . . ?
O1 C2 C3 118.03(19) . . ?
O1 C2 C1 119.37(18) . . ?
C3 C2 C1 122.6(2) . . ?
C6 O2 P2 114.72(13) . . ?
C9 C7 C8 112.44(17) . . ?
C9 C7 P1 111.66(14) . . ?
C8 C7 P1 108.56(15) . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
P1 C7 H7 108.0 . . ?
B2 B7 B3 60.63(13) . . ?
B2 B7 Cl7 120.90(15) . . ?
B3 B7 Cl7 119.73(15) . . ?
B2 B7 B11 107.72(16) . . ?
B3 B7 B11 108.01(16) . . ?
Cl7 B7 B11 123.40(15) . . ?
B2 B7 B6 59.69(13) . . ?
B3 B7 B6 107.67(15) . . ?
Cl7 B7 B6 123.98(15) . . ?
B11 B7 B6 59.22(13) . . ?
B2 B7 B8 108.64(16) . . ?
B3 B7 B8 59.95(13) . . ?
Cl7 B7 B8 120.81(15) . . ?
B11 B7 B8 60.34(13) . . ?
B6 B7 B8 107.54(16) . . ?
O2 C6 C5 118.0(2) . . ?
O2 C6 C1 119.14(19) . . ?
C5 C6 C1 122.8(2) . . ?
B6 Cl6 Pd1 133.55(8) . . ?
B1 B6 B11 108.88(16) . . ?
B1 B6 B2 60.99(13) . . ?
B11 B6 B2 108.48(15) . . ?
B1 B6 B10 60.08(13) . . ?
B11 B6 B10 60.50(13) . . ?
B2 B6 B10 108.91(16) . . ?
B1 B6 B7 108.58(15) . . ?
B11 B6 B7 60.29(13) . . ?
B2 B6 B7 59.56(13) . . ?
B10 B6 B7 108.56(16) . . ?
B1 B6 Cl6 115.78(14) . . ?
B11 B6 Cl6 127.02(15) . . ?
B2 B6 Cl6 117.16(15) . . ?
B10 B6 Cl6 121.91(14) . . ?
B7 B6 Cl6 124.27(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cl8 B8 B4 121.41(15) . . ?
Cl8 B8 B3 121.72(15) . . ?
B4 B8 B3 60.38(13) . . ?
Cl8 B8 B9 121.85(15) . . ?
B4 B8 B9 59.54(13) . . ?
B3 B8 B9 107.74(16) . . ?
Cl8 B8 B7 121.99(15) . . ?
B4 B8 B7 107.98(16) . . ?
B3 B8 B7 59.53(13) . . ?
B9 B8 B7 108.00(15) . . ?
Cl8 B8 B11 122.50(15) . . ?
B4 B8 B11 107.60(16) . . ?
B3 B8 B11 107.17(16) . . ?
B9 B8 B11 60.20(13) . . ?
B7 B8 B11 59.71(13) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B4 B9 B5 60.35(13) . . ?
B4 B9 Cl9 121.37(15) . . ?
B5 B9 Cl9 122.00(15) . . ?
B4 B9 B10 108.10(16) . . ?
B5 B9 B10 59.37(13) . . ?
Cl9 B9 B10 121.84(15) . . ?
B4 B9 B8 59.82(13) . . ?
B5 B9 B8 107.75(16) . . ?
Cl9 B9 B8 121.75(15) . . ?
B10 B9 B8 108.12(16) . . ?
B4 B9 B11 107.74(16) . . ?
B5 B9 B11 106.94(16) . . ?
Cl9 B9 B11 122.41(15) . . ?
B10 B9 B11 59.79(13) . . ?
B8 B9 B11 60.10(13) . . ?
C12 C10 C11 111.27(18) . . ?
C12 C10 P1 110.52(14) . . ?
C11 C10 P1 109.52(15) . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
P1 C10 H10 108.5 . . ?
B5 B10 Cl10 120.15(15) . . ?
B5 B10 B1 60.47(13) . . ?
Cl10 B10 B1 122.32(15) . . ?
B5 B10 B6 107.52(16) . . ?
Cl10 B10 B6 124.37(15) . . ?
B1 B10 B6 59.52(13) . . ?
B5 B10 B9 59.87(13) . . ?
Cl10 B10 B9 119.70(15) . . ?
B1 B10 B9 108.47(15) . . ?
B6 B10 B9 107.78(16) . . ?
B5 B10 B11 107.85(15) . . ?
Cl10 B10 B11 122.52(15) . . ?
B1 B10 B11 107.50(16) . . ?
B6 B10 B11 59.34(13) . . ?
B9 B10 B11 60.45(13) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B6 B11 Cl11 120.81(15) . . ?
B6 B11 B7 60.49(13) . . ?
Cl11 B11 B7 120.86(15) . . ?
B6 B11 B10 60.16(13) . . ?
Cl11 B11 B10 121.90(15) . . ?
B7 B11 B10 108.44(16) . . ?
B6 B11 B8 108.23(16) . . ?
Cl11 B11 B8 122.11(15) . . ?
B7 B11 B8 59.95(13) . . ?
B10 B11 B8 107.77(16) . . ?
B6 B11 B9 107.89(16) . . ?
Cl11 B11 B9 122.84(15) . . ?
B7 B11 B9 107.79(16) . . ?
B10 B11 B9 59.76(13) . . ?
B8 B11 B9 59.70(13) . . ?
C14 C13 C15 111.0(2) . . ?
C14 C13 P2 112.45(17) . . ?
C15 C13 P2 109.37(17) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
P2 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C16 C18 111.2(2) . . ?
C17 C16 P2 113.49(18) . . ?
C18 C16 P2 108.66(17) . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
P2 C16 H16 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B5 C19 B1 Cl1 110.39(19) . . . . ?
B3 C19 B1 Cl1 -143.61(16) . . . . ?
B2 C19 B1 Cl1 -107.23(18) . . . . ?
B4 C19 B1 Cl1 146.16(16) . . . . ?
B5 C19 B1 B6 -102.02(16) . . . . ?
B3 C19 B1 B6 4.0(2) . . . . ?
B2 C19 B1 B6 40.36(15) . . . . ?
B4 C19 B1 B6 -66.3(2) . . . . ?
B5 C19 B1 B10 -39.56(15) . . . . ?
B3 C19 B1 B10 66.4(2) . . . . ?
B2 C19 B1 B10 102.82(17) . . . . ?
B4 C19 B1 B10 -3.8(2) . . . . ?
B3 C19 B1 B5 105.99(18) . . . . ?
B2 C19 B1 B5 142.38(16) . . . . ?
B4 C19 B1 B5 35.77(16) . . . . ?
B5 C19 B1 B2 -142.38(16) . . . . ?
B3 C19 B1 B2 -36.38(16) . . . . ?
B4 C19 B1 B2 -106.61(18) . . . . ?
C2 O1 P1 C7 -125.94(15) . . . . ?
C2 O1 P1 C10 121.89(15) . . . . ?
C2 O1 P1 Pd1 -0.02(15) . . . . ?
B3 C19 B5 B10 -67.0(2) . . . . ?
B1 C19 B5 B10 40.11(15) . . . . ?
B2 C19 B5 B10 3.2(2) . . . . ?
B4 C19 B5 B10 -103.23(17) . . . . ?
B3 C19 B5 B9 -3.8(2) . . . . ?
B1 C19 B5 B9 103.26(16) . . . . ?
B2 C19 B5 B9 66.3(2) . . . . ?
B4 C19 B5 B9 -40.08(15) . . . . ?
B3 C19 B5 Cl5 145.82(16) . . . . ?
B1 C19 B5 Cl5 -107.08(18) . . . . ?
B2 C19 B5 Cl5 -144.01(16) . . . . ?
B4 C19 B5 Cl5 109.59(18) . . . . ?
B3 C19 B5 B4 36.23(16) . . . . ?
B1 C19 B5 B4 143.33(16) . . . . ?
B2 C19 B5 B4 106.41(18) . . . . ?
B3 C19 B5 B1 -107.10(18) . . . . ?
B2 C19 B5 B1 -36.93(16) . . . . ?
B4 C19 B5 B1 -143.33(16) . . . . ?
Cl1 B1 B5 C19 -109.97(18) . . . . ?
B6 B1 B5 C19 95.98(17) . . . . ?
B10 B1 B5 C19 134.14(16) . . . . ?
B2 B1 B5 C19 33.13(14) . . . . ?
C19 B1 B5 B10 -134.14(16) . . . . ?
Cl1 B1 B5 B10 115.90(18) . . . . ?
B6 B1 B5 B10 -38.16(15) . . . . ?
B2 B1 B5 B10 -101.01(17) . . . . ?
C19 B1 B5 B9 -96.53(17) . . . . ?
Cl1 B1 B5 B9 153.50(15) . . . . ?
B6 B1 B5 B9 -0.6(2) . . . . ?
B10 B1 B5 B9 37.61(15) . . . . ?
B2 B1 B5 B9 -63.40(19) . . . . ?
C19 B1 B5 Cl5 110.97(18) . . . . ?
Cl1 B1 B5 Cl5 1.0(2) . . . . ?
B6 B1 B5 Cl5 -153.05(15) . . . . ?
B10 B1 B5 Cl5 -114.89(17) . . . . ?
B2 B1 B5 Cl5 144.10(15) . . . . ?
C19 B1 B5 B4 -32.91(15) . . . . ?
Cl1 B1 B5 B4 -142.88(16) . . . . ?
B6 B1 B5 B4 63.1(2) . . . . ?
B10 B1 B5 B4 101.23(17) . . . . ?
B2 B1 B5 B4 0.2(2) . . . . ?
C6 C5 C4 F1 -178.2(2) . . . . ?
C6 C5 C4 C3 1.6(4) . . . . ?
B5 C19 B4 Cl4 -108.43(18) . . . . ?
B3 C19 B4 Cl4 108.75(18) . . . . ?
B1 C19 B4 Cl4 -144.33(16) . . . . ?
B2 C19 B4 Cl4 145.13(16) . . . . ?
B5 C19 B4 B9 39.90(15) . . . . ?
B3 C19 B4 B9 -102.92(17) . . . . ?
B1 C19 B4 B9 4.0(2) . . . . ?
B2 C19 B4 B9 -66.5(2) . . . . ?
B5 C19 B4 B8 102.65(16) . . . . ?
B3 C19 B4 B8 -40.17(15) . . . . ?
B1 C19 B4 B8 66.7(2) . . . . ?
B2 C19 B4 B8 -3.8(2) . . . . ?
B3 C19 B4 B5 -142.82(16) . . . . ?
B1 C19 B4 B5 -35.90(16) . . . . ?
B2 C19 B4 B5 -106.44(17) . . . . ?
B5 C19 B4 B3 142.82(16) . . . . ?
B1 C19 B4 B3 106.92(18) . . . . ?
B2 C19 B4 B3 36.37(16) . . . . ?
B10 B5 B4 C19 96.63(17) . . . . ?
B9 B5 B4 C19 134.01(16) . . . . ?
Cl5 B5 B4 C19 -110.43(18) . . . . ?
B1 B5 B4 C19 32.68(15) . . . . ?
C19 B5 B4 Cl4 109.71(18) . . . . ?
B10 B5 B4 Cl4 -153.65(15) . . . . ?
B9 B5 B4 Cl4 -116.28(19) . . . . ?
Cl5 B5 B4 Cl4 -0.7(2) . . . . ?
B1 B5 B4 Cl4 142.40(16) . . . . ?
C19 B5 B4 B9 -134.01(16) . . . . ?
B10 B5 B4 B9 -37.37(15) . . . . ?
Cl5 B5 B4 B9 115.56(19) . . . . ?
B1 B5 B4 B9 -101.32(17) . . . . ?
C19 B5 B4 B8 -95.73(17) . . . . ?
B10 B5 B4 B8 0.9(2) . . . . ?
B9 B5 B4 B8 38.28(15) . . . . ?
Cl5 B5 B4 B8 153.84(15) . . . . ?
B1 B5 B4 B8 -63.0(2) . . . . ?
C19 B5 B4 B3 -32.51(15) . . . . ?
B10 B5 B4 B3 64.1(2) . . . . ?
B9 B5 B4 B3 101.50(17) . . . . ?
Cl5 B5 B4 B3 -142.94(16) . . . . ?
B1 B5 B4 B3 0.2(2) . . . . ?
F1 C4 C3 C2 179.1(2) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
B5 C19 B3 Cl3 -144.88(16) . . . . ?
B1 C19 B3 Cl3 144.88(16) . . . . ?
B2 C19 B3 Cl3 108.41(18) . . . . ?
B4 C19 B3 Cl3 -108.74(19) . . . . ?
B5 C19 B3 B7 66.7(2) . . . . ?
B1 C19 B3 B7 -3.5(2) . . . . ?
B2 C19 B3 B7 -39.98(15) . . . . ?
B4 C19 B3 B7 102.87(17) . . . . ?
B5 C19 B3 B8 4.0(2) . . . . ?
B1 C19 B3 B8 -66.2(2) . . . . ?
B2 C19 B3 B8 -102.69(17) . . . . ?
B4 C19 B3 B8 40.15(15) . . . . ?
B5 C19 B3 B2 106.71(17) . . . . ?
B1 C19 B3 B2 36.47(16) . . . . ?
B4 C19 B3 B2 142.85(16) . . . . ?
B5 C19 B3 B4 -36.14(16) . . . . ?
B1 C19 B3 B4 -106.38(18) . . . . ?
B2 C19 B3 B4 -142.85(16) . . . . ?
Cl4 B4 B3 C19 -109.59(18) . . . . ?
B9 B4 B3 C19 95.67(17) . . . . ?
B8 B4 B3 C19 133.71(16) . . . . ?
B5 B4 B3 C19 32.51(14) . . . . ?
C19 B4 B3 Cl3 110.35(18) . . . . ?
Cl4 B4 B3 Cl3 0.8(3) . . . . ?
B9 B4 B3 Cl3 -153.98(15) . . . . ?
B8 B4 B3 Cl3 -115.94(18) . . . . ?
B5 B4 B3 Cl3 142.86(16) . . . . ?
C19 B4 B3 B7 -96.13(16) . . . . ?
Cl4 B4 B3 B7 154.28(15) . . . . ?
B9 B4 B3 B7 -0.5(2) . . . . ?
B8 B4 B3 B7 37.58(15) . . . . ?
B5 B4 B3 B7 -63.6(2) . . . . ?
C19 B4 B3 B8 -133.71(16) . . . . ?
Cl4 B4 B3 B8 116.69(19) . . . . ?
B9 B4 B3 B8 -38.04(15) . . . . ?
B5 B4 B3 B8 -101.20(17) . . . . ?
C19 B4 B3 B2 -33.02(14) . . . . ?
Cl4 B4 B3 B2 -142.61(16) . . . . ?
B9 B4 B3 B2 62.7(2) . . . . ?
B8 B4 B3 B2 100.70(17) . . . . ?
B5 B4 B3 B2 -0.5(2) . . . . ?
B5 C19 B2 Cl2 144.78(16) . . . . ?
B3 C19 B2 Cl2 -109.07(18) . . . . ?
B1 C19 B2 Cl2 107.95(18) . . . . ?
B4 C19 B2 Cl2 -145.39(16) . . . . ?
B5 C19 B2 B7 -66.1(2) . . . . ?
B3 C19 B2 B7 40.08(15) . . . . ?
B1 C19 B2 B7 -102.90(16) . . . . ?
B4 C19 B2 B7 3.8(2) . . . . ?
B5 C19 B2 B6 -3.3(2) . . . . ?
B3 C19 B2 B6 102.85(16) . . . . ?
B1 C19 B2 B6 -40.13(14) . . . . ?
B4 C19 B2 B6 66.53(19) . . . . ?
B5 C19 B2 B3 -106.15(18) . . . . ?
B1 C19 B2 B3 -142.97(16) . . . . ?
B4 C19 B2 B3 -36.31(16) . . . . ?
B5 C19 B2 B1 36.83(16) . . . . ?
B3 C19 B2 B1 142.97(16) . . . . ?
B4 C19 B2 B1 106.66(17) . . . . ?
Cl3 B3 B2 C19 -110.28(18) . . . . ?
B7 B3 B2 C19 133.77(16) . . . . ?
B8 B3 B2 C19 96.40(17) . . . . ?
B4 B3 B2 C19 33.15(15) . . . . ?
C19 B3 B2 Cl2 111.55(18) . . . . ?
Cl3 B3 B2 Cl2 1.3(3) . . . . ?
B7 B3 B2 Cl2 -114.68(19) . . . . ?
B8 B3 B2 Cl2 -152.05(16) . . . . ?
B4 B3 B2 Cl2 144.70(16) . . . . ?
C19 B3 B2 B7 -133.77(16) . . . . ?
Cl3 B3 B2 B7 115.95(19) . . . . ?
B8 B3 B2 B7 -37.37(16) . . . . ?
B4 B3 B2 B7 -100.62(17) . . . . ?
C19 B3 B2 B6 -95.15(17) . . . . ?
Cl3 B3 B2 B6 154.57(16) . . . . ?
B7 B3 B2 B6 38.62(15) . . . . ?
B8 B3 B2 B6 1.3(2) . . . . ?
B4 B3 B2 B6 -62.0(2) . . . . ?
C19 B3 B2 B1 -32.51(14) . . . . ?
Cl3 B3 B2 B1 -142.78(16) . . . . ?
B7 B3 B2 B1 101.26(17) . . . . ?
B8 B3 B2 B1 63.9(2) . . . . ?
B4 B3 B2 B1 0.6(2) . . . . ?
Cl1 B1 B2 C19 111.18(17) . . . . ?
B6 B1 B2 C19 -133.26(16) . . . . ?
B10 B1 B2 C19 -95.77(17) . . . . ?
B5 B1 B2 C19 -33.05(14) . . . . ?
C19 B1 B2 Cl2 -111.92(18) . . . . ?
Cl1 B1 B2 Cl2 -0.7(2) . . . . ?
B6 B1 B2 Cl2 114.83(18) . . . . ?
B10 B1 B2 Cl2 152.31(15) . . . . ?
B5 B1 B2 Cl2 -144.96(15) . . . . ?
C19 B1 B2 B7 95.71(17) . . . . ?
Cl1 B1 B2 B7 -153.11(15) . . . . ?
B6 B1 B2 B7 -37.54(15) . . . . ?
B10 B1 B2 B7 -0.1(2) . . . . ?
B5 B1 B2 B7 62.67(19) . . . . ?
C19 B1 B2 B6 133.26(16) . . . . ?
Cl1 B1 B2 B6 -115.57(18) . . . . ?
B10 B1 B2 B6 37.49(15) . . . . ?
B5 B1 B2 B6 100.21(17) . . . . ?
C19 B1 B2 B3 32.52(15) . . . . ?
Cl1 B1 B2 B3 143.69(15) . . . . ?
B6 B1 B2 B3 -100.74(17) . . . . ?
B10 B1 B2 B3 -63.25(19) . . . . ?
B5 B1 B2 B3 -0.5(2) . . . . ?
P1 O1 C2 C3 178.35(17) . . . . ?
P1 O1 C2 C1 -1.3(3) . . . . ?
C4 C3 C2 O1 178.9(2) . . . . ?
C4 C3 C2 C1 -1.5(4) . . . . ?
C6 C1 C2 O1 -177.79(19) . . . . ?
Pd1 C1 C2 O1 2.3(3) . . . . ?
C6 C1 C2 C3 2.5(3) . . . . ?
Pd1 C1 C2 C3 -177.31(18) . . . . ?
C16 P2 O2 C6 123.08(16) . . . . ?
C13 P2 O2 C6 -124.99(16) . . . . ?
Pd1 P2 O2 C6 -1.16(16) . . . . ?
O1 P1 C7 C9 -54.34(16) . . . . ?
C10 P1 C7 C9 52.82(17) . . . . ?
Pd1 P1 C7 C9 -167.41(12) . . . . ?
O1 P1 C7 C8 70.17(15) . . . . ?
C10 P1 C7 C8 177.33(14) . . . . ?
Pd1 P1 C7 C8 -42.90(16) . . . . ?
C19 B2 B7 B3 -39.33(14) . . . . ?
Cl2 B2 B7 B3 108.99(19) . . . . ?
B6 B2 B7 B3 -137.09(17) . . . . ?
B1 B2 B7 B3 -100.15(17) . . . . ?
C19 B2 B7 Cl7 -148.38(15) . . . . ?
Cl2 B2 B7 Cl7 -0.1(3) . . . . ?
B6 B2 B7 Cl7 113.86(18) . . . . ?
B3 B2 B7 Cl7 -109.05(18) . . . . ?
B1 B2 B7 Cl7 150.80(15) . . . . ?
C19 B2 B7 B11 61.77(19) . . . . ?
Cl2 B2 B7 B11 -149.91(16) . . . . ?
B6 B2 B7 B11 -35.99(15) . . . . ?
B3 B2 B7 B11 101.10(17) . . . . ?
B1 B2 B7 B11 0.9(2) . . . . ?
C19 B2 B7 B6 97.76(16) . . . . ?
Cl2 B2 B7 B6 -113.92(19) . . . . ?
B3 B2 B7 B6 137.09(17) . . . . ?
B1 B2 B7 B6 36.94(15) . . . . ?
C19 B2 B7 B8 -2.1(2) . . . . ?
Cl2 B2 B7 B8 146.22(16) . . . . ?
B6 B2 B7 B8 -99.86(17) . . . . ?
B3 B2 B7 B8 37.23(15) . . . . ?
B1 B2 B7 B8 -62.92(19) . . . . ?
C19 B3 B7 B2 39.59(15) . . . . ?
Cl3 B3 B7 B2 -107.0(2) . . . . ?
B8 B3 B7 B2 138.53(17) . . . . ?
B4 B3 B7 B2 101.31(17) . . . . ?
C19 B3 B7 Cl7 150.52(15) . . . . ?
Cl3 B3 B7 Cl7 4.0(3) . . . . ?
B8 B3 B7 Cl7 -110.55(18) . . . . ?
B2 B3 B7 Cl7 110.93(18) . . . . ?
B4 B3 B7 Cl7 -147.76(15) . . . . ?
C19 B3 B7 B11 -61.03(19) . . . . ?
Cl3 B3 B7 B11 152.42(16) . . . . ?
B8 B3 B7 B11 37.90(15) . . . . ?
B2 B3 B7 B11 -100.62(17) . . . . ?
B4 B3 B7 B11 0.7(2) . . . . ?
C19 B3 B7 B6 1.5(2) . . . . ?
Cl3 B3 B7 B6 -145.04(16) . . . . ?
B8 B3 B7 B6 100.44(17) . . . . ?
B2 B3 B7 B6 -38.09(15) . . . . ?
B4 B3 B7 B6 63.2(2) . . . . ?
C19 B3 B7 B8 -98.94(17) . . . . ?
Cl3 B3 B7 B8 114.5(2) . . . . ?
B2 B3 B7 B8 -138.53(16) . . . . ?
B4 B3 B7 B8 -37.21(15) . . . . ?
P2 O2 C6 C5 -178.33(17) . . . . ?
P2 O2 C6 C1 2.1(3) . . . . ?
C4 C5 C6 O2 -179.9(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C2 C1 C6 O2 177.93(19) . . . . ?
Pd1 C1 C6 O2 -2.2(3) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
Pd1 C1 C6 C5 178.29(18) . . . . ?
C19 B1 B6 B11 61.33(19) . . . . ?
Cl1 B1 B6 B11 -152.49(16) . . . . ?
B10 B1 B6 B11 -37.14(15) . . . . ?
B5 B1 B6 B11 0.6(2) . . . . ?
B2 B1 B6 B11 101.16(17) . . . . ?
C19 B1 B6 B2 -39.82(14) . . . . ?
Cl1 B1 B6 B2 106.35(19) . . . . ?
B10 B1 B6 B2 -138.29(16) . . . . ?
B5 B1 B6 B2 -100.59(17) . . . . ?
C19 B1 B6 B10 98.47(16) . . . . ?
Cl1 B1 B6 B10 -115.35(19) . . . . ?
B5 B1 B6 B10 37.70(15) . . . . ?
B2 B1 B6 B10 138.29(16) . . . . ?
C19 B1 B6 B7 -2.7(2) . . . . ?
Cl1 B1 B6 B7 143.46(16) . . . . ?
B10 B1 B6 B7 -101.18(17) . . . . ?
B5 B1 B6 B7 -63.5(2) . . . . ?
B2 B1 B6 B7 37.11(15) . . . . ?
C19 B1 B6 Cl6 -147.99(14) . . . . ?
Cl1 B1 B6 Cl6 -1.8(2) . . . . ?
B10 B1 B6 Cl6 113.53(16) . . . . ?
B5 B1 B6 Cl6 151.24(14) . . . . ?
B2 B1 B6 Cl6 -108.17(17) . . . . ?
C19 B2 B6 B1 39.59(14) . . . . ?
Cl2 B2 B6 B1 -107.63(19) . . . . ?
B7 B2 B6 B1 138.44(16) . . . . ?
B3 B2 B6 B1 100.25(17) . . . . ?
C19 B2 B6 B11 -62.23(19) . . . . ?
Cl2 B2 B6 B11 150.56(16) . . . . ?
B7 B2 B6 B11 36.63(16) . . . . ?
B3 B2 B6 B11 -1.6(2) . . . . ?
B1 B2 B6 B11 -101.81(17) . . . . ?
C19 B2 B6 B10 2.0(2) . . . . ?
Cl2 B2 B6 B10 -145.18(16) . . . . ?
B7 B2 B6 B10 100.89(17) . . . . ?
B3 B2 B6 B10 62.7(2) . . . . ?
B1 B2 B6 B10 -37.55(15) . . . . ?
C19 B2 B6 B7 -98.86(16) . . . . ?
Cl2 B2 B6 B7 113.93(19) . . . . ?
B3 B2 B6 B7 -38.19(15) . . . . ?
B1 B2 B6 B7 -138.44(16) . . . . ?
C19 B2 B6 Cl6 145.52(14) . . . . ?
Cl2 B2 B6 Cl6 -1.7(3) . . . . ?
B7 B2 B6 Cl6 -115.63(17) . . . . ?
B3 B2 B6 Cl6 -153.82(15) . . . . ?
B1 B2 B6 Cl6 105.93(17) . . . . ?
B2 B7 B6 B1 -37.74(15) . . . . ?
B3 B7 B6 B1 0.8(2) . . . . ?
Cl7 B7 B6 B1 -146.60(16) . . . . ?
B11 B7 B6 B1 101.61(17) . . . . ?
B8 B7 B6 B1 64.0(2) . . . . ?
B2 B7 B6 B11 -139.34(17) . . . . ?
B3 B7 B6 B11 -100.83(17) . . . . ?
Cl7 B7 B6 B11 111.79(19) . . . . ?
B8 B7 B6 B11 -37.60(15) . . . . ?
B3 B7 B6 B2 38.51(15) . . . . ?
Cl7 B7 B6 B2 -108.86(19) . . . . ?
B11 B7 B6 B2 139.34(17) . . . . ?
B8 B7 B6 B2 101.74(17) . . . . ?
B2 B7 B6 B10 -101.49(17) . . . . ?
B3 B7 B6 B10 -63.0(2) . . . . ?
Cl7 B7 B6 B10 149.65(16) . . . . ?
B11 B7 B6 B10 37.86(15) . . . . ?
B8 B7 B6 B10 0.3(2) . . . . ?
B2 B7 B6 Cl6 103.90(18) . . . . ?
B3 B7 B6 Cl6 142.42(16) . . . . ?
Cl7 B7 B6 Cl6 -5.0(3) . . . . ?
B11 B7 B6 Cl6 -116.75(19) . . . . ?
B8 B7 B6 Cl6 -154.35(15) . . . . ?
Pd1 Cl6 B6 B1 -141.26(11) . . . . ?
Pd1 Cl6 B6 B11 3.3(2) . . . . ?
Pd1 Cl6 B6 B2 149.68(11) . . . . ?
Pd1 Cl6 B6 B10 -71.86(19) . . . . ?
Pd1 Cl6 B6 B7 79.53(19) . . . . ?
C19 B4 B8 Cl8 150.47(15) . . . . ?
Cl4 B4 B8 Cl8 3.7(3) . . . . ?
B9 B4 B8 Cl8 -110.98(19) . . . . ?
B5 B4 B8 Cl8 -148.91(16) . . . . ?
B3 B4 B8 Cl8 111.20(18) . . . . ?
C19 B4 B8 B3 39.27(14) . . . . ?
Cl4 B4 B8 B3 -107.5(2) . . . . ?
B9 B4 B8 B3 137.82(16) . . . . ?
B5 B4 B8 B3 99.89(17) . . . . ?
C19 B4 B8 B9 -98.55(16) . . . . ?
Cl4 B4 B8 B9 114.7(2) . . . . ?
B5 B4 B8 B9 -37.93(15) . . . . ?
B3 B4 B8 B9 -137.82(16) . . . . ?
C19 B4 B8 B7 2.2(2) . . . . ?
Cl4 B4 B8 B7 -144.58(16) . . . . ?
B9 B4 B8 B7 100.72(17) . . . . ?
B5 B4 B8 B7 62.8(2) . . . . ?
B3 B4 B8 B7 -37.10(15) . . . . ?
C19 B4 B8 B11 -60.86(19) . . . . ?
Cl4 B4 B8 B11 152.39(16) . . . . ?
B9 B4 B8 B11 37.69(15) . . . . ?
B5 B4 B8 B11 -0.2(2) . . . . ?
B3 B4 B8 B11 -100.13(17) . . . . ?
C19 B3 B8 Cl8 -150.57(16) . . . . ?
Cl3 B3 B8 Cl8 -3.5(3) . . . . ?
B7 B3 B8 Cl8 111.04(19) . . . . ?
B2 B3 B8 Cl8 147.99(16) . . . . ?
B4 B3 B8 Cl8 -110.69(19) . . . . ?
C19 B3 B8 B4 -39.88(14) . . . . ?
Cl3 B3 B8 B4 107.2(2) . . . . ?
B7 B3 B8 B4 -138.27(16) . . . . ?
B2 B3 B8 B4 -101.32(17) . . . . ?
C19 B3 B8 B9 -2.5(2) . . . . ?
Cl3 B3 B8 B9 144.64(17) . . . . ?
B7 B3 B8 B9 -100.84(17) . . . . ?
B2 B3 B8 B9 -63.9(2) . . . . ?
B4 B3 B8 B9 37.42(15) . . . . ?
C19 B3 B8 B7 98.39(16) . . . . ?
Cl3 B3 B8 B7 -114.5(2) . . . . ?
B2 B3 B8 B7 36.95(15) . . . . ?
B4 B3 B8 B7 138.27(16) . . . . ?
C19 B3 B8 B11 61.0(2) . . . . ?
Cl3 B3 B8 B11 -151.93(17) . . . . ?
B7 B3 B8 B11 -37.41(15) . . . . ?
B2 B3 B8 B11 -0.5(2) . . . . ?
B4 B3 B8 B11 100.85(17) . . . . ?
B2 B7 B8 Cl8 -148.13(15) . . . . ?
B3 B7 B8 Cl8 -110.60(18) . . . . ?
Cl7 B7 B8 Cl8 -1.8(3) . . . . ?
B11 B7 B8 Cl8 111.64(19) . . . . ?
B6 B7 B8 Cl8 148.75(15) . . . . ?
B2 B7 B8 B4 -0.1(2) . . . . ?
B3 B7 B8 B4 37.47(15) . . . . ?
Cl7 B7 B8 B4 146.26(15) . . . . ?
B11 B7 B8 B4 -100.28(17) . . . . ?
B6 B7 B8 B4 -63.18(19) . . . . ?
B2 B7 B8 B3 -37.53(15) . . . . ?
Cl7 B7 B8 B3 108.79(18) . . . . ?
B11 B7 B8 B3 -137.76(17) . . . . ?
B6 B7 B8 B3 -100.65(17) . . . . ?
B2 B7 B8 B9 62.9(2) . . . . ?
B3 B7 B8 B9 100.41(17) . . . . ?
Cl7 B7 B8 B9 -150.80(15) . . . . ?
B11 B7 B8 B9 -37.35(15) . . . . ?
B6 B7 B8 B9 -0.2(2) . . . . ?
B2 B7 B8 B11 100.23(17) . . . . ?
B3 B7 B8 B11 137.76(17) . . . . ?
Cl7 B7 B8 B11 -113.45(18) . . . . ?
B6 B7 B8 B11 37.10(15) . . . . ?
C19 B4 B9 B5 -39.06(14) . . . . ?
Cl4 B4 B9 B5 107.2(2) . . . . ?
B8 B4 B9 B5 -137.46(16) . . . . ?
B3 B4 B9 B5 -99.73(17) . . . . ?
C19 B4 B9 Cl9 -150.60(15) . . . . ?
Cl4 B4 B9 Cl9 -4.3(3) . . . . ?
B8 B4 B9 Cl9 111.00(19) . . . . ?
B5 B4 B9 Cl9 -111.54(19) . . . . ?
B3 B4 B9 Cl9 148.73(16) . . . . ?
C19 B4 B9 B10 -2.5(2) . . . . ?
Cl4 B4 B9 B10 143.84(17) . . . . ?
B8 B4 B9 B10 -100.86(17) . . . . ?
B5 B4 B9 B10 36.60(15) . . . . ?
B3 B4 B9 B10 -63.1(2) . . . . ?
C19 B4 B9 B8 98.40(16) . . . . ?
Cl4 B4 B9 B8 -115.3(2) . . . . ?
B5 B4 B9 B8 137.46(16) . . . . ?
B3 B4 B9 B8 37.74(15) . . . . ?
C19 B4 B9 B11 60.72(19) . . . . ?
Cl4 B4 B9 B11 -152.98(16) . . . . ?
B8 B4 B9 B11 -37.68(15) . . . . ?
B5 B4 B9 B11 99.78(17) . . . . ?
B3 B4 B9 B11 0.1(2) . . . . ?
C19 B5 B9 B4 39.85(14) . . . . ?
B10 B5 B9 B4 138.80(17) . . . . ?
Cl5 B5 B9 B4 -108.21(19) . . . . ?
B1 B5 B9 B4 101.47(17) . . . . ?
C19 B5 B9 Cl9 150.38(15) . . . . ?
B10 B5 B9 Cl9 -110.67(18) . . . . ?
Cl5 B5 B9 Cl9 2.3(3) . . . . ?
B4 B5 B9 Cl9 110.53(19) . . . . ?
B1 B5 B9 Cl9 -148.01(15) . . . . ?
C19 B5 B9 B10 -98.95(16) . . . . ?
Cl5 B5 B9 B10 112.99(19) . . . . ?
B4 B5 B9 B10 -138.80(17) . . . . ?
B1 B5 B9 B10 -37.34(15) . . . . ?
C19 B5 B9 B8 2.0(2) . . . . ?
B10 B5 B9 B8 100.95(17) . . . . ?
Cl5 B5 B9 B8 -146.07(16) . . . . ?
B4 B5 B9 B8 -37.85(15) . . . . ?
B1 B5 B9 B8 63.61(19) . . . . ?
C19 B5 B9 B11 -61.29(19) . . . . ?
B10 B5 B9 B11 37.66(15) . . . . ?
Cl5 B5 B9 B11 150.65(16) . . . . ?
B4 B5 B9 B11 -101.14(17) . . . . ?
B1 B5 B9 B11 0.3(2) . . . . ?
Cl8 B8 B9 B4 110.27(19) . . . . ?
B3 B8 B9 B4 -37.80(15) . . . . ?
B7 B8 B9 B4 -100.68(17) . . . . ?
B11 B8 B9 B4 -137.81(17) . . . . ?
Cl8 B8 B9 B5 148.36(16) . . . . ?
B4 B8 B9 B5 38.09(15) . . . . ?
B3 B8 B9 B5 0.3(2) . . . . ?
B7 B8 B9 B5 -62.6(2) . . . . ?
B11 B8 B9 B5 -99.72(17) . . . . ?
Cl8 B8 B9 Cl9 -0.1(3) . . . . ?
B4 B8 B9 Cl9 -110.39(19) . . . . ?
B3 B8 B9 Cl9 -148.19(16) . . . . ?
B7 B8 B9 Cl9 148.93(15) . . . . ?
B11 B8 B9 Cl9 111.80(19) . . . . ?
Cl8 B8 B9 B10 -148.90(16) . . . . ?
B4 B8 B9 B10 100.83(17) . . . . ?
B3 B8 B9 B10 63.0(2) . . . . ?
B7 B8 B9 B10 0.1(2) . . . . ?
B11 B8 B9 B10 -36.99(15) . . . . ?
Cl8 B8 B9 B11 -111.92(19) . . . . ?
B4 B8 B9 B11 137.81(17) . . . . ?
B3 B8 B9 B11 100.02(17) . . . . ?
B7 B8 B9 B11 37.13(15) . . . . ?
O1 P1 C10 C12 164.55(14) . . . . ?
C7 P1 C10 C12 58.61(17) . . . . ?
Pd1 P1 C10 C12 -83.12(15) . . . . ?
O1 P1 C10 C11 -72.52(16) . . . . ?
C7 P1 C10 C11 -178.46(14) . . . . ?
Pd1 P1 C10 C11 39.81(16) . . . . ?
C19 B5 B10 Cl10 -151.86(15) . . . . ?
B9 B5 B10 Cl10 108.99(18) . . . . ?
Cl5 B5 B10 Cl10 -5.9(3) . . . . ?
B4 B5 B10 Cl10 145.95(15) . . . . ?
B1 B5 B10 Cl10 -112.43(18) . . . . ?
C19 B5 B10 B1 -39.43(14) . . . . ?
B9 B5 B10 B1 -138.58(17) . . . . ?
Cl5 B5 B10 B1 106.56(19) . . . . ?
B4 B5 B10 B1 -101.62(17) . . . . ?
C19 B5 B10 B6 -1.6(2) . . . . ?
B9 B5 B10 B6 -100.78(17) . . . . ?
Cl5 B5 B10 B6 144.36(16) . . . . ?
B4 B5 B10 B6 -63.8(2) . . . . ?
B1 B5 B10 B6 37.80(15) . . . . ?
C19 B5 B10 B9 99.15(16) . . . . ?
Cl5 B5 B10 B9 -114.86(19) . . . . ?
B4 B5 B10 B9 36.96(15) . . . . ?
B1 B5 B10 B9 138.58(17) . . . . ?
C19 B5 B10 B11 60.97(19) . . . . ?
B9 B5 B10 B11 -38.18(15) . . . . ?
Cl5 B5 B10 B11 -153.04(16) . . . . ?
B4 B5 B10 B11 -1.2(2) . . . . ?
B1 B5 B10 B11 100.40(17) . . . . ?
C19 B1 B10 B5 39.06(14) . . . . ?
Cl1 B1 B10 B5 -109.1(2) . . . . ?
B6 B1 B10 B5 137.30(16) . . . . ?
B2 B1 B10 B5 100.15(17) . . . . ?
C19 B1 B10 Cl10 148.00(15) . . . . ?
Cl1 B1 B10 Cl10 -0.2(3) . . . . ?
B6 B1 B10 Cl10 -113.76(18) . . . . ?
B5 B1 B10 Cl10 108.94(19) . . . . ?
B2 B1 B10 Cl10 -150.91(15) . . . . ?
C19 B1 B10 B6 -98.24(16) . . . . ?
Cl1 B1 B10 B6 113.6(2) . . . . ?
B5 B1 B10 B6 -137.30(16) . . . . ?
B2 B1 B10 B6 -37.15(15) . . . . ?
C19 B1 B10 B9 2.0(2) . . . . ?
Cl1 B1 B10 B9 -146.22(17) . . . . ?
B6 B1 B10 B9 100.20(17) . . . . ?
B5 B1 B10 B9 -37.11(15) . . . . ?
B2 B1 B10 B9 63.0(2) . . . . ?
C19 B1 B10 B11 -61.95(19) . . . . ?
Cl1 B1 B10 B11 149.88(16) . . . . ?
B6 B1 B10 B11 36.30(15) . . . . ?
B5 B1 B10 B11 -101.00(17) . . . . ?
B2 B1 B10 B11 -0.9(2) . . . . ?
B1 B6 B10 B5 -38.22(15) . . . . ?
B11 B6 B10 B5 100.76(17) . . . . ?
B2 B6 B10 B5 -0.3(2) . . . . ?
B7 B6 B10 B5 62.99(19) . . . . ?
Cl6 B6 B10 B5 -141.68(15) . . . . ?
B1 B6 B10 Cl10 110.43(19) . . . . ?
B11 B6 B10 Cl10 -110.59(19) . . . . ?
B2 B6 B10 Cl10 148.38(16) . . . . ?
B7 B6 B10 Cl10 -148.36(16) . . . . ?
Cl6 B6 B10 Cl10 7.0(3) . . . . ?
B11 B6 B10 B1 138.98(16) . . . . ?
B2 B6 B10 B1 37.95(15) . . . . ?
B7 B6 B10 B1 101.22(17) . . . . ?
Cl6 B6 B10 B1 -103.46(18) . . . . ?
B1 B6 B10 B9 -101.38(17) . . . . ?
B11 B6 B10 B9 37.60(15) . . . . ?
B2 B6 B10 B9 -63.4(2) . . . . ?
B7 B6 B10 B9 -0.2(2) . . . . ?
Cl6 B6 B10 B9 155.16(15) . . . . ?
B1 B6 B10 B11 -138.98(16) . . . . ?
B2 B6 B10 B11 -101.03(17) . . . . ?
B7 B6 B10 B11 -37.76(15) . . . . ?
Cl6 B6 B10 B11 117.56(18) . . . . ?
B4 B9 B10 B5 -37.03(15) . . . . ?
Cl9 B9 B10 B5 110.93(19) . . . . ?
B8 B9 B10 B5 -100.32(17) . . . . ?
B11 B9 B10 B5 -137.44(17) . . . . ?
B4 B9 B10 Cl10 -146.75(16) . . . . ?
B5 B9 B10 Cl10 -109.72(18) . . . . ?
Cl9 B9 B10 Cl10 1.2(3) . . . . ?
B8 B9 B10 Cl10 149.96(15) . . . . ?
B11 B9 B10 Cl10 112.84(18) . . . . ?
B4 B9 B10 B1 0.3(2) . . . . ?
B5 B9 B10 B1 37.37(15) . . . . ?
Cl9 B9 B10 B1 148.30(16) . . . . ?
B8 B9 B10 B1 -63.0(2) . . . . ?
B11 B9 B10 B1 -100.08(17) . . . . ?
B4 B9 B10 B6 63.3(2) . . . . ?
B5 B9 B10 B6 100.33(17) . . . . ?
Cl9 B9 B10 B6 -148.73(16) . . . . ?
B8 B9 B10 B6 0.0(2) . . . . ?
B11 B9 B10 B6 -37.11(15) . . . . ?
B4 B9 B10 B11 100.41(18) . . . . ?
B5 B9 B10 B11 137.44(17) . . . . ?
Cl9 B9 B10 B11 -111.63(19) . . . . ?
B8 B9 B10 B11 37.12(15) . . . . ?
B1 B6 B11 Cl11 148.49(15) . . . . ?
B2 B6 B11 Cl11 -146.72(16) . . . . ?
B10 B6 B11 Cl11 111.54(18) . . . . ?
B7 B6 B11 Cl11 -110.41(19) . . . . ?
Cl6 B6 B11 Cl11 2.0(3) . . . . ?
B1 B6 B11 B7 -101.10(17) . . . . ?
B2 B6 B11 B7 -36.32(15) . . . . ?
B10 B6 B11 B7 -138.05(16) . . . . ?
Cl6 B6 B11 B7 112.4(2) . . . . ?
B1 B6 B11 B10 36.95(15) . . . . ?
B2 B6 B11 B10 101.74(17) . . . . ?
B7 B6 B11 B10 138.05(16) . . . . ?
Cl6 B6 B11 B10 -109.51(19) . . . . ?
B1 B6 B11 B8 -63.5(2) . . . . ?
B2 B6 B11 B8 1.3(2) . . . . ?
B10 B6 B11 B8 -100.46(17) . . . . ?
B7 B6 B11 B8 37.60(15) . . . . ?
Cl6 B6 B11 B8 150.03(16) . . . . ?
B1 B6 B11 B9 -0.4(2) . . . . ?
B2 B6 B11 B9 64.4(2) . . . . ?
B10 B6 B11 B9 -37.32(15) . . . . ?
B7 B6 B11 B9 100.73(17) . . . . ?
Cl6 B6 B11 B9 -146.83(16) . . . . ?
B2 B7 B11 B6 36.19(15) . . . . ?
B3 B7 B11 B6 100.24(17) . . . . ?
Cl7 B7 B11 B6 -112.73(19) . . . . ?
B8 B7 B11 B6 137.97(17) . . . . ?
B2 B7 B11 Cl11 146.52(15) . . . . ?
B3 B7 B11 Cl11 -149.43(15) . . . . ?
Cl7 B7 B11 Cl11 -2.4(3) . . . . ?
B6 B7 B11 Cl11 110.33(18) . . . . ?
B8 B7 B11 Cl11 -111.70(18) . . . . ?
B2 B7 B11 B10 -1.5(2) . . . . ?
B3 B7 B11 B10 62.6(2) . . . . ?
Cl7 B7 B11 B10 -150.40(15) . . . . ?
B6 B7 B11 B10 -37.67(15) . . . . ?
B8 B7 B11 B10 100.30(17) . . . . ?
B2 B7 B11 B8 -101.78(17) . . . . ?
B3 B7 B11 B8 -37.73(15) . . . . ?
Cl7 B7 B11 B8 109.30(18) . . . . ?
B6 B7 B11 B8 -137.97(17) . . . . ?
B2 B7 B11 B9 -64.71(19) . . . . ?
B3 B7 B11 B9 -0.7(2) . . . . ?
Cl7 B7 B11 B9 146.37(16) . . . . ?
B6 B7 B11 B9 -100.90(17) . . . . ?
B8 B7 B11 B9 37.08(15) . . . . ?
B5 B10 B11 B6 -100.18(17) . . . . ?
Cl10 B10 B11 B6 113.60(18) . . . . ?
B1 B10 B11 B6 -36.37(15) . . . . ?
B9 B10 B11 B6 -138.10(16) . . . . ?
B5 B10 B11 Cl11 150.04(16) . . . . ?
Cl10 B10 B11 Cl11 3.8(3) . . . . ?
B1 B10 B11 Cl11 -146.16(16) . . . . ?
B6 B10 B11 Cl11 -109.78(19) . . . . ?
B9 B10 B11 Cl11 112.12(19) . . . . ?
B5 B10 B11 B7 -62.4(2) . . . . ?
Cl10 B10 B11 B7 151.42(15) . . . . ?
B1 B10 B11 B7 1.4(2) . . . . ?
B6 B10 B11 B7 37.82(15) . . . . ?
B9 B10 B11 B7 -100.28(17) . . . . ?
B5 B10 B11 B8 1.1(2) . . . . ?
Cl10 B10 B11 B8 -145.16(16) . . . . ?
B1 B10 B11 B8 64.9(2) . . . . ?
B6 B10 B11 B8 101.24(17) . . . . ?
B9 B10 B11 B8 -36.86(15) . . . . ?
B5 B10 B11 B9 37.92(15) . . . . ?
Cl10 B10 B11 B9 -108.30(18) . . . . ?
B1 B10 B11 B9 101.72(17) . . . . ?
B6 B10 B11 B9 138.10(16) . . . . ?
Cl8 B8 B11 B6 -148.65(16) . . . . ?
B4 B8 B11 B6 63.1(2) . . . . ?
B3 B8 B11 B6 -0.5(2) . . . . ?
B9 B8 B11 B6 100.49(17) . . . . ?
B7 B8 B11 B6 -37.84(15) . . . . ?
Cl8 B8 B11 Cl11 -1.1(3) . . . . ?
B4 B8 B11 Cl11 -149.40(16) . . . . ?
B3 B8 B11 Cl11 147.00(16) . . . . ?
B9 B8 B11 Cl11 -112.01(19) . . . . ?
B7 B8 B11 Cl11 109.67(19) . . . . ?
Cl8 B8 B11 B7 -110.81(19) . . . . ?
B4 B8 B11 B7 100.93(17) . . . . ?
B3 B8 B11 B7 37.34(15) . . . . ?
B9 B8 B11 B7 138.33(16) . . . . ?
Cl8 B8 B11 B10 147.75(16) . . . . ?
B4 B8 B11 B10 -0.5(2) . . . . ?
B3 B8 B11 B10 -64.1(2) . . . . ?
B9 B8 B11 B10 36.89(15) . . . . ?
B7 B8 B11 B10 -101.44(17) . . . . ?
Cl8 B8 B11 B9 110.86(19) . . . . ?
B4 B8 B11 B9 -37.39(15) . . . . ?
B3 B8 B11 B9 -100.99(18) . . . . ?
B7 B8 B11 B9 -138.33(16) . . . . ?
B4 B9 B11 B6 -63.5(2) . . . . ?
B5 B9 B11 B6 0.0(2) . . . . ?
Cl9 B9 B11 B6 148.20(16) . . . . ?
B10 B9 B11 B6 37.50(15) . . . . ?
B8 B9 B11 B6 -101.08(17) . . . . ?
B4 B9 B11 Cl11 148.39(16) . . . . ?
B5 B9 B11 Cl11 -148.07(16) . . . . ?
Cl9 B9 B11 Cl11 0.1(3) . . . . ?
B10 B9 B11 Cl11 -110.59(19) . . . . ?
B8 B9 B11 Cl11 110.83(19) . . . . ?
B4 B9 B11 B7 0.4(2) . . . . ?
B5 B9 B11 B7 63.92(19) . . . . ?
Cl9 B9 B11 B7 -147.91(16) . . . . ?
B10 B9 B11 B7 101.39(17) . . . . ?
B8 B9 B11 B7 -37.19(15) . . . . ?
B4 B9 B11 B10 -101.02(17) . . . . ?
B5 B9 B11 B10 -37.47(15) . . . . ?
Cl9 B9 B11 B10 110.70(18) . . . . ?
B8 B9 B11 B10 -138.58(16) . . . . ?
B4 B9 B11 B8 37.56(15) . . . . ?
B5 B9 B11 B8 101.10(17) . . . . ?
Cl9 B9 B11 B8 -110.72(19) . . . . ?
B10 B9 B11 B8 138.58(16) . . . . ?
O2 P2 C13 C14 -163.81(17) . . . . ?
C16 P2 C13 C14 -57.0(2) . . . . ?
Pd1 P2 C13 C14 82.82(18) . . . . ?
O2 P2 C13 C15 72.43(19) . . . . ?
C16 P2 C13 C15 179.25(18) . . . . ?
Pd1 P2 C13 C15 -40.9(2) . . . . ?
O2 P2 C16 C17 58.91(19) . . . . ?
C13 P2 C16 C17 -47.4(2) . . . . ?
Pd1 P2 C16 C17 172.84(14) . . . . ?
O2 P2 C16 C18 -65.34(18) . . . . ?
C13 P2 C16 C18 -171.62(17) . . . . ?
Pd1 P2 C16 C18 48.58(19) . . . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4




####################################################################### 
# 
# 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_OZ159
_database_code_depnum_ccdc_archive 'CCDC 1061042'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_audit_creation_date             2014-08-07
_audit_creation_method           CRYSTALS_ver_14.60

_oxford_structure_analysis_title 'OZ159_0ma in Pbca'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT213_OZ159               
;
PROBLEM: Atom F4 has ADP max/min Ratio .....4.2 prolat
RESPONSE: Atoms F4, F5 and F6 are disordered, but it was
not possible to successfully model the disorder.  This of
course is reflected in the Uij's for these atoms.
;
# end Validation Reply Form



_cell_length_a                   17.7687(8)
_cell_length_b                   15.7898(8)
_cell_length_c                   18.9559(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5318.3(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cs -0.3680 2.1192 20.3892 3.5690 19.1062 0.3107 10.6620 24.3879 1.4953 213.9040
3.3352 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C3 H1 B11 Cl9 Cs1 F6 O6 S2 
# Dc =      2.20 Fooo =   3328.00 Mu =     25.21 M =    882.06
# Found Formula = C3 H1 B11 Cl9 Cs1 F6 O6 S2 
# Dc =      2.20 FOOO =   3328.00 Mu =     25.21 M =    882.06

_chemical_formula_sum            'C3 H1 B11 Cl9 Cs1 F6 O6 S2'
_chemical_formula_moiety         'C3 H1 B11 Cl9 Cs1 F6 O6 S2'
_chemical_compound_source        ?
_chemical_formula_weight         882.06


_cell_measurement_reflns_used    9002
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    120

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_max          0.420

_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    2.521

# Sheldrick geometric approximatio 0.70 0.88 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            83072
_reflns_number_total             7782
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 7782 
# Number of reflections with Friedels Law is 0 
# Theoretical number of reflections is about 7802 


_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         30.065
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        30.065
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              0
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   1.74
_oxford_diffrn_Wilson_scale      531.56

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.99
_refine_diff_density_max         2.15


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_number_parameters     356
_oxford_refine_ls_R_factor_ref   0.0615
_refine_ls_wR_factor_ref         0.0870
_refine_ls_goodness_of_fit_ref   0.9916
_refine_ls_shift/su_max          0.0024722
_refine_ls_shift/su_mean         0.0001939


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7782
_refine_ls_R_factor_all          0.0615
_refine_ls_wR_factor_all         0.0870

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5328
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0699

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +25.84P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cs1 Cs 0.875742(13) -0.097575(15) 0.355512(11) 0.0232 1.0000 Uani . . . . . .
Cl2 Cl 1.09734(5) 0.26493(6) 0.50907(5) 0.0281 1.0000 Uani . . . . . .
Cl3 Cl 1.13722(5) 0.33026(6) 0.33247(5) 0.0224 1.0000 Uani . . . . . .
Cl4 Cl 1.00269(5) 0.48897(6) 0.28486(4) 0.0235 1.0000 Uani . . . . . .
Cl5 Cl 0.88061(5) 0.51987(5) 0.43330(5) 0.0222 1.0000 Uani . . . . . .
Cl6 Cl 0.93598(5) 0.37990(6) 0.56976(4) 0.0254 1.0000 Uani . . . . . .
Cl8 Cl 1.03625(6) 0.12690(6) 0.36017(6) 0.0324 1.0000 Uani . . . . . .
Cl9 Cl 0.97607(5) 0.26801(6) 0.21808(5) 0.0267 1.0000 Uani . . . . . .
Cl10 Cl 0.81396(5) 0.39298(6) 0.27935(4) 0.0239 1.0000 Uani . . . . . .
Cl11 Cl 0.77356(5) 0.32599(6) 0.46780(5) 0.0239 1.0000 Uani . . . . . .
S1 S 0.77386(5) 0.14859(6) 0.32340(5) 0.0217 1.0000 Uani . . . . . .
S2 S 0.90951(5) 0.09335(5) 0.52328(4) 0.0181 1.0000 Uani . . . . . .
F1 F 0.79090(18) 0.2003(2) 0.19363(15) 0.0526 1.0000 Uani . . . . . .
F2 F 0.82132(16) 0.06974(18) 0.21162(14) 0.0444 1.0000 Uani . . . . . .
F3 F 0.70494(16) 0.1058(2) 0.21016(15) 0.0520 1.0000 Uani . . . . . .
F4 F 0.8057(3) 0.0168(3) 0.5909(3) 0.1244 1.0000 Uani . . . . . .
F5 F 0.81322(16) 0.1488(2) 0.61539(14) 0.0527 1.0000 Uani . . . . . .
F6 F 0.76452(15) 0.1085(3) 0.51979(18) 0.0698 1.0000 Uani . . . . . .
O1 O 0.85608(15) 0.17773(18) 0.33082(17) 0.0331 1.0000 Uani . . . . . .
O2 O 0.72139(16) 0.2137(2) 0.33832(16) 0.0351 1.0000 Uani . . . . . .
O3 O 0.76835(17) 0.0674(2) 0.35417(16) 0.0356 1.0000 Uani . . . . . .
O4 O 0.9137(2) 0.1883(2) 0.5110(2) 0.0274 0.777(9) Uani . . P 1 3 .
O5 O 0.9609(2) 0.0703(4) 0.5762(2) 0.0375 0.777(9) Uani . . P 1 3 .
O6 O 0.9039(2) 0.0466(3) 0.4593(2) 0.0299 0.777(9) Uani . . P 1 3 .
O41 O 0.8906(7) 0.1687(8) 0.4770(7) 0.024(3) 0.223(9) Uiso . . P 1 4 .
O51 O 0.9729(8) 0.1147(10) 0.5678(7) 0.024(3) 0.223(9) Uiso . . P 1 4 .
O61 O 0.9106(9) 0.0168(11) 0.4852(8) 0.030(4) 0.223(9) Uiso . . P 1 4 .
C1 C 1.00713(18) 0.3916(2) 0.42349(17) 0.0163 1.0000 Uani . . . . . .
C2 C 0.7728(2) 0.1301(3) 0.2280(2) 0.0308 1.0000 Uani . . . . . .
C3 C 0.8170(3) 0.0919(3) 0.5660(2) 0.0349 1.0000 Uani . . . . . .
B2 B 1.0230(2) 0.2894(3) 0.4507(2) 0.0204 1.0000 Uani . . . . . .
B3 B 1.0430(2) 0.3231(2) 0.3623(2) 0.0168 1.0000 Uani . . . . . .
B4 B 0.9762(2) 0.4026(3) 0.33838(18) 0.0160 1.0000 Uani . . . . . .
B5 B 0.9143(2) 0.4183(2) 0.41186(19) 0.0165 1.0000 Uani . . . . . .
B6 B 0.9433(2) 0.3486(3) 0.4807(2) 0.0182 1.0000 Uani . . . . . .
B7 B 0.9317(2) 0.2430(3) 0.4514(2) 0.0225 1.0000 Uani . . . . . .
B8 B 0.9940(2) 0.2261(3) 0.3779(2) 0.0210 1.0000 Uani . . . . . .
B9 B 0.9649(2) 0.2973(3) 0.3080(2) 0.0174 1.0000 Uani . . . . . .
B10 B 0.8842(2) 0.3563(2) 0.33856(19) 0.0169 1.0000 Uani . . . . . .
B11 B 0.8640(2) 0.3227(3) 0.4270(2) 0.0190 1.0000 Uani . . . . . .
B12 B 0.8955(2) 0.2473(3) 0.3625(2) 0.0214 1.0000 Uani . . . . . .
H11 H 1.0399 0.4341 0.4413 0.0202 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.045280(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 . O6 . 3.051(4) yes
Cl2 . B2 . 1.766(4) yes
Cl3 . B3 . 1.770(4) yes
Cl4 . B4 . 1.764(4) yes
Cl5 . B5 . 1.759(4) yes
Cl6 . B6 . 1.764(4) yes
Cl8 . B8 . 1.769(4) yes
Cl9 . B9 . 1.777(4) yes
Cl10 . B10 . 1.776(4) yes
Cl11 . B11 . 1.784(4) yes
S1 . O1 . 1.538(3) yes
S1 . O2 . 1.417(3) yes
S1 . O3 . 1.412(3) yes
S1 . C2 . 1.831(4) yes
S2 . O4 . 1.519(3) yes
S2 . O5 . 1.404(4) yes
S2 . O6 . 1.423(4) yes
S2 . C3 . 1.832(4) yes
S2 . O41 . 1.515(12) yes
S2 . O51 . 1.447(13) yes
S2 . O61 . 1.408(15) yes
S2 . C3 . 1.832(4) yes
F1 . C2 . 1.325(5) yes
F2 . C2 . 1.323(5) yes
F3 . C2 . 1.309(5) yes
F4 . C3 . 1.292(5) yes
F5 . C3 . 1.299(5) yes
F6 . C3 . 1.307(6) yes
O1 . B12 . 1.436(5) yes
O4 . B7 . 1.457(5) yes
O41 . B7 . 1.464(13) yes
C1 . B2 . 1.718(5) yes
C1 . B3 . 1.710(5) yes
C1 . B4 . 1.713(5) yes
C1 . B5 . 1.717(5) yes
C1 . B6 . 1.710(5) yes
C1 . H11 . 0.950 no
B2 . B3 . 1.793(5) yes
B2 . B6 . 1.790(6) yes
B2 . B7 . 1.780(6) yes
B2 . B8 . 1.780(6) yes
B3 . B4 . 1.787(5) yes
B3 . B8 . 1.787(6) yes
B3 . B9 . 1.777(5) yes
B4 . B5 . 1.792(5) yes
B4 . B9 . 1.772(5) yes
B4 . B10 . 1.790(5) yes
B5 . B6 . 1.783(5) yes
B5 . B10 . 1.782(5) yes
B5 . B11 . 1.777(6) yes
B6 . B7 . 1.769(6) yes
B6 . B11 . 1.785(6) yes
B7 . B8 . 1.799(6) yes
B7 . B11 . 1.802(6) yes
B7 . B12 . 1.804(6) yes
B7 . B8 . 1.799(6) yes
B7 . B11 . 1.802(6) yes
B7 . B12 . 1.804(6) yes
B8 . B9 . 1.813(6) yes
B8 . B12 . 1.805(6) yes
B9 . B10 . 1.805(5) yes
B9 . B12 . 1.792(6) yes
B10 . B11 . 1.794(6) yes
B10 . B12 . 1.791(6) yes
B11 . B12 . 1.796(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . S1 . O2 . 112.94(17) yes
O1 . S1 . O3 . 107.44(19) yes
O2 . S1 . O3 . 122.07(19) yes
O1 . S1 . C2 . 98.52(19) yes
O2 . S1 . C2 . 107.81(19) yes
O3 . S1 . C2 . 105.22(19) yes
O4 . S2 . O5 . 109.5(3) yes
O4 . S2 . O6 . 112.6(2) yes
O5 . S2 . O6 . 121.3(3) yes
O4 . S2 . C3 . 97.1(2) yes
O5 . S2 . C3 . 105.3(3) yes
O6 . S2 . C3 . 107.9(2) yes
O41 . S2 . O51 . 109.1(7) yes
O41 . S2 . O61 . 112.4(8) yes
O51 . S2 . O61 . 119.2(8) yes
O41 . S2 . C3 . 93.9(5) yes
O51 . S2 . C3 . 116.3(5) yes
O61 . S2 . C3 . 103.2(6) yes
S1 . O1 . B12 . 137.0(3) yes
S2 . O4 . B7 . 135.6(3) yes
S2 . O6 . Cs1 . 161.5(3) yes
S2 . O41 . B7 . 135.3(10) yes
B2 . C1 . B3 . 63.1(2) yes
B2 . C1 . B4 . 115.5(3) yes
B3 . C1 . B4 . 62.9(2) yes
B2 . C1 . B5 . 115.3(3) yes
B3 . C1 . B5 . 115.3(3) yes
B4 . C1 . B5 . 63.0(2) yes
B2 . C1 . B6 . 62.9(2) yes
B3 . C1 . B6 . 115.2(3) yes
B4 . C1 . B6 . 115.1(3) yes
B5 . C1 . B6 . 62.7(2) yes
B2 . C1 . H11 . 117.2 no
B3 . C1 . H11 . 117.3 no
B4 . C1 . H11 . 117.3 no
B5 . C1 . H11 . 117.4 no
B6 . C1 . H11 . 117.6 no
S1 . C2 . F1 . 110.5(3) yes
S1 . C2 . F2 . 109.9(3) yes
F1 . C2 . F2 . 109.1(4) yes
S1 . C2 . F3 . 108.2(3) yes
F1 . C2 . F3 . 110.0(4) yes
F2 . C2 . F3 . 109.2(4) yes
S2 . C3 . F6 . 110.0(3) yes
S2 . C3 . F5 . 110.9(3) yes
F6 . C3 . F5 . 107.9(4) yes
S2 . C3 . F4 . 108.3(3) yes
F6 . C3 . F4 . 108.5(5) yes
F5 . C3 . F4 . 111.3(4) yes
C1 . B2 . Cl2 . 121.1(3) yes
C1 . B2 . B3 . 58.2(2) yes
Cl2 . B2 . B3 . 120.1(3) yes
C1 . B2 . B6 . 58.3(2) yes
Cl2 . B2 . B6 . 120.5(3) yes
B3 . B2 . B6 . 107.4(3) yes
C1 . B2 . B7 . 103.9(3) yes
Cl2 . B2 . B7 . 125.9(3) yes
B3 . B2 . B7 . 108.1(3) yes
B6 . B2 . B7 . 59.4(2) yes
C1 . B2 . B8 . 104.3(3) yes
Cl2 . B2 . B8 . 125.4(3) yes
B3 . B2 . B8 . 60.0(2) yes
B6 . B2 . B8 . 108.1(3) yes
B7 . B2 . B8 . 60.7(2) yes
C1 . B3 . B2 . 58.7(2) yes
C1 . B3 . Cl3 . 121.9(2) yes
B2 . B3 . Cl3 . 120.4(2) yes
C1 . B3 . B4 . 58.6(2) yes
B2 . B3 . B4 . 108.3(3) yes
Cl3 . B3 . B4 . 120.2(2) yes
C1 . B3 . B8 . 104.4(3) yes
B2 . B3 . B8 . 59.6(2) yes
Cl3 . B3 . B8 . 124.7(3) yes
B4 . B3 . B8 . 108.6(3) yes
C1 . B3 . B9 . 104.3(3) yes
B2 . B3 . B9 . 108.6(3) yes
Cl3 . B3 . B9 . 124.6(3) yes
B4 . B3 . B9 . 59.6(2) yes
B8 . B3 . B9 . 61.2(2) yes
C1 . B4 . B3 . 58.4(2) yes
C1 . B4 . Cl4 . 122.3(2) yes
B3 . B4 . Cl4 . 120.8(2) yes
C1 . B4 . B5 . 58.6(2) yes
B3 . B4 . B5 . 107.9(3) yes
Cl4 . B4 . B5 . 120.3(3) yes
C1 . B4 . B9 . 104.4(3) yes
B3 . B4 . B9 . 59.9(2) yes
Cl4 . B4 . B9 . 124.7(2) yes
B5 . B4 . B9 . 108.3(3) yes
C1 . B4 . B10 . 104.5(2) yes
B3 . B4 . B10 . 108.6(3) yes
Cl4 . B4 . B10 . 124.1(2) yes
B5 . B4 . B10 . 59.7(2) yes
B9 . B4 . B10 . 60.9(2) yes
C1 . B5 . B4 . 58.4(2) yes
C1 . B5 . Cl5 . 121.4(2) yes
B4 . B5 . Cl5 . 121.0(2) yes
C1 . B5 . B6 . 58.5(2) yes
B4 . B5 . B6 . 107.8(3) yes
Cl5 . B5 . B6 . 119.5(2) yes
C1 . B5 . B10 . 104.7(3) yes
B4 . B5 . B10 . 60.1(2) yes
Cl5 . B5 . B10 . 125.4(2) yes
B6 . B5 . B10 . 108.5(3) yes
C1 . B5 . B11 . 104.7(3) yes
B4 . B5 . B11 . 108.4(3) yes
Cl5 . B5 . B11 . 124.4(3) yes
B6 . B5 . B11 . 60.2(2) yes
B10 . B5 . B11 . 60.5(2) yes
C1 . B6 . B2 . 58.7(2) yes
C1 . B6 . B5 . 58.8(2) yes
B2 . B6 . B5 . 108.6(3) yes
C1 . B6 . Cl6 . 123.0(3) yes
B2 . B6 . Cl6 . 120.5(3) yes
B5 . B6 . Cl6 . 120.4(3) yes
C1 . B6 . B7 . 104.7(3) yes
B2 . B6 . B7 . 60.0(2) yes
B5 . B6 . B7 . 108.6(3) yes
Cl6 . B6 . B7 . 123.7(3) yes
C1 . B6 . B11 . 104.7(3) yes
B2 . B6 . B11 . 108.9(3) yes
B5 . B6 . B11 . 59.8(2) yes
Cl6 . B6 . B11 . 123.5(2) yes
B7 . B6 . B11 . 60.9(2) yes
B2 . B7 . B6 . 60.6(2) yes
B2 . B7 . O4 . 116.8(3) yes
B6 . B7 . O4 . 110.0(3) yes
B2 . B7 . B8 . 59.7(2) yes
B6 . B7 . B8 . 108.1(3) yes
O4 . B7 . B8 . 130.3(3) yes
B2 . B7 . B11 . 108.6(3) yes
B6 . B7 . B11 . 60.0(2) yes
O4 . B7 . B11 . 117.8(3) yes
B8 . B7 . B11 . 108.4(3) yes
B2 . B7 . B12 . 107.6(3) yes
B6 . B7 . B12 . 107.4(3) yes
O4 . B7 . B12 . 131.9(4) yes
B8 . B7 . B12 . 60.1(2) yes
B11 . B7 . B12 . 59.7(2) yes
B2 . B7 . B6 . 60.6(2) yes
B2 . B7 . O41 . 141.9(6) yes
B6 . B7 . O41 . 135.2(6) yes
B2 . B7 . B8 . 59.7(2) yes
B6 . B7 . B8 . 108.1(3) yes
O41 . B7 . B8 . 116.4(6) yes
B2 . B7 . B11 . 108.6(3) yes
B6 . B7 . B11 . 60.0(2) yes
O41 . B7 . B11 . 108.2(6) yes
B8 . B7 . B11 . 108.4(3) yes
B2 . B7 . B12 . 107.6(3) yes
B6 . B7 . B12 . 107.4(3) yes
O41 . B7 . B12 . 99.3(7) yes
B8 . B7 . B12 . 60.1(2) yes
B11 . B7 . B12 . 59.7(2) yes
B7 . B8 . B3 . 107.5(3) yes
B7 . B8 . B2 . 59.6(2) yes
B3 . B8 . B2 . 60.4(2) yes
B7 . B8 . Cl8 . 122.7(3) yes
B3 . B8 . Cl8 . 121.3(3) yes
B2 . B8 . Cl8 . 121.4(3) yes
B7 . B8 . B9 . 107.4(3) yes
B3 . B8 . B9 . 59.1(2) yes
B2 . B8 . B9 . 107.5(3) yes
Cl8 . B8 . B9 . 122.1(3) yes
B7 . B8 . B12 . 60.1(2) yes
B3 . B8 . B12 . 106.7(3) yes
B2 . B8 . B12 . 107.5(3) yes
Cl8 . B8 . B12 . 123.1(3) yes
B9 . B8 . B12 . 59.4(2) yes
B8 . B9 . B3 . 59.7(2) yes
B8 . B9 . B4 . 108.2(3) yes
B3 . B9 . B4 . 60.5(2) yes
B8 . B9 . Cl9 . 120.5(3) yes
B3 . B9 . Cl9 . 121.9(2) yes
B4 . B9 . Cl9 . 122.9(3) yes
B8 . B9 . B10 . 108.1(3) yes
B3 . B9 . B10 . 108.4(3) yes
B4 . B9 . B10 . 60.1(2) yes
Cl9 . B9 . B10 . 122.1(2) yes
B8 . B9 . B12 . 60.1(2) yes
B3 . B9 . B12 . 107.7(3) yes
B4 . B9 . B12 . 107.6(3) yes
Cl9 . B9 . B12 . 121.1(2) yes
B10 . B9 . B12 . 59.7(2) yes
B9 . B10 . B4 . 59.0(2) yes
B9 . B10 . B5 . 107.2(3) yes
B4 . B10 . B5 . 60.2(2) yes
B9 . B10 . Cl10 . 121.6(2) yes
B4 . B10 . Cl10 . 120.5(3) yes
B5 . B10 . Cl10 . 121.6(2) yes
B9 . B10 . B11 . 107.9(3) yes
B4 . B10 . B11 . 107.8(3) yes
B5 . B10 . B11 . 59.6(2) yes
Cl10 . B10 . B11 . 123.1(2) yes
B9 . B10 . B12 . 59.8(2) yes
B4 . B10 . B12 . 106.9(3) yes
B5 . B10 . B12 . 107.2(3) yes
Cl10 . B10 . B12 . 123.6(3) yes
B11 . B10 . B12 . 60.1(2) yes
B7 . B11 . B10 . 108.2(3) yes
B7 . B11 . B6 . 59.1(2) yes
B10 . B11 . B6 . 107.9(3) yes
B7 . B11 . B5 . 107.4(3) yes
B10 . B11 . B5 . 59.9(2) yes
B6 . B11 . B5 . 60.0(2) yes
B7 . B11 . Cl11 . 120.7(3) yes
B10 . B11 . Cl11 . 125.2(3) yes
B6 . B11 . Cl11 . 117.2(2) yes
B5 . B11 . Cl11 . 119.9(3) yes
B7 . B11 . B12 . 60.2(2) yes
B10 . B11 . B12 . 59.8(2) yes
B6 . B11 . B12 . 107.0(3) yes
B5 . B11 . B12 . 107.2(3) yes
Cl11 . B11 . B12 . 126.5(3) yes
B8 . B12 . B7 . 59.8(2) yes
B8 . B12 . B11 . 108.4(3) yes
B7 . B12 . B11 . 60.1(2) yes
B8 . B12 . B9 . 60.6(2) yes
B7 . B12 . B9 . 108.1(3) yes
B11 . B12 . B9 . 108.4(3) yes
B8 . B12 . B10 . 109.2(3) yes
B7 . B12 . B10 . 108.3(3) yes
B11 . B12 . B10 . 60.0(2) yes
B9 . B12 . B10 . 60.5(2) yes
B8 . B12 . O1 . 113.5(3) yes
B7 . B12 . O1 . 122.4(3) yes
B11 . B12 . O1 . 129.8(3) yes
B9 . B12 . O1 . 115.5(3) yes
B10 . B12 . O1 . 125.0(3) yes


