# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_comp1_x2959fin
_database_code_depnum_ccdc_archive 'CCDC 1898709'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H22 B20 S2'
_chemical_formula_sum            'C4 H22 B20 S2'
_chemical_formula_weight         350.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   13.5493(3)
_cell_length_b                   13.5493(3)
_cell_length_c                   17.8348(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2835.52(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4306
_cell_measurement_theta_min      2.0680
_cell_measurement_theta_max      22.8050

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.266
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            26443
_diffrn_reflns_av_unetI/netI     0.1375
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_full        26.375
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8733
_reflns_number_gt                5665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     0.799
_reflns_Friedel_fraction_full    0.982

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Carbaborane Carbon atoms could not be localized from a bond length
 and displacement parameter analysis. They are most likely disordered.
 The data indicate a C1-B3 disorder and the atoms C7 and C8 are most
 likely disordered over the entire C₂B₅-ring. However, the data
 had not been corrected for disordered atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 1841 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8733
_refine_ls_number_parameters     469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35006(14) 0.32984(15) 0.24573(9) 0.0324(4) Uani 1 1 d . . . . .
S2 S 0.18724(14) 0.18967(15) 0.24229(8) 0.0324(4) Uani 1 1 d . . . . .
S3 S 0.07551(13) 0.56305(13) 0.52934(8) 0.0261(4) Uani 1 1 d . . . . .
S4 S -0.06100(12) 0.58790(13) 0.51115(8) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.6157(6) 0.3503(6) 0.4046(4) 0.0468(19) Uani 1 1 d . . . . .
H1 H 0.682233 0.412651 0.429389 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5188(5) 0.1469(5) 0.3398(3) 0.0250(13) Uani 1 1 d . . . . .
H2 H 0.526910 0.082146 0.323803 0.030 Uiso 1 1 calc R U . . .
C3 C -0.1063(5) 0.2214(5) 0.3147(3) 0.0279(14) Uani 1 1 d . . . . .
H3 H -0.183918 0.189587 0.295041 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0710(5) 0.3916(5) 0.3769(3) 0.0260(14) Uani 1 1 d . . . . .
H4 H 0.106970 0.469243 0.397003 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3729(5) 0.8098(5) 0.6647(3) 0.0248(13) Uani 1 1 d . . . . .
H5 H 0.455662 0.847145 0.657940 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1998(5) 0.7131(5) 0.7568(3) 0.0281(14) Uani 1 1 d . . . . .
H6 H 0.172635 0.689561 0.808185 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1237(6) 0.8160(5) 0.3128(3) 0.0345(16) Uani 1 1 d . . . . .
H7 H 0.200727 0.851967 0.291651 0.041 Uiso 1 1 calc R U . . .
C8 C -0.0616(6) 0.8319(6) 0.3442(4) 0.0386(17) Uani 1 1 d . . . . .
H8 H -0.099246 0.877556 0.342295 0.046 Uiso 1 1 calc R U . . .
B1 B 0.5842(6) 0.2123(6) 0.4198(4) 0.0313(17) Uani 1 1 d . . . . .
H1X H 0.636196 0.188269 0.456303 0.038 Uiso 1 1 calc R U . . .
B2 B 0.6345(6) 0.2792(6) 0.3319(4) 0.0263(16) Uani 1 1 d . . . . .
H2X H 0.719875 0.298902 0.309843 0.032 Uiso 1 1 calc R U . . .
B3 B 0.4968(6) 0.2603(6) 0.4531(4) 0.0242(16) Uani 1 1 d . . . . .
H3X H 0.491106 0.269514 0.515079 0.029 Uiso 1 1 calc R U . . .
B4 B 0.4348(6) 0.1279(6) 0.4146(4) 0.0292(17) Uani 1 1 d . . . . .
H4X H 0.387406 0.046776 0.447268 0.035 Uiso 1 1 calc R U . . .
B5 B 0.5790(6) 0.3702(6) 0.3148(4) 0.0263(16) Uani 1 1 d . . . . .
H5X H 0.627295 0.451137 0.282013 0.032 Uiso 1 1 calc R U . . .
B6 B 0.4930(6) 0.3589(6) 0.3935(4) 0.0300(17) Uani 1 1 d . . . . .
H6X H 0.485068 0.433128 0.413144 0.036 Uiso 1 1 calc R U . . .
B7 B 0.3775(6) 0.2180(6) 0.3997(4) 0.0265(16) Uani 1 1 d . . . . .
H7X H 0.292917 0.198588 0.423121 0.032 Uiso 1 1 calc R U . . .
B8 B 0.3913(6) 0.1400(6) 0.3234(4) 0.0250(15) Uani 1 1 d . . . . .
H8X H 0.315806 0.067498 0.295509 0.030 Uiso 1 1 calc R U . . .
B9 B 0.5159(5) 0.2346(6) 0.2713(4) 0.0231(15) Uani 1 1 d . . . . .
H9X H 0.522098 0.224020 0.209490 0.028 Uiso 1 1 calc R U . . .
B10 B 0.4280(6) 0.2842(6) 0.3105(4) 0.0215(15) Uani 1 1 d . . . . .
B11 B -0.0704(6) 0.3063(6) 0.3916(4) 0.0298(17) Uani 1 1 d . . . . .
H11X H -0.127589 0.330598 0.421804 0.036 Uiso 1 1 calc R U . . .
B12 B -0.0153(6) 0.3610(6) 0.3016(3) 0.0229(15) Uani 1 1 d . . . . .
H12X H -0.036113 0.421904 0.272971 0.028 Uiso 1 1 calc R U . . .
B13 B -0.0877(6) 0.1704(6) 0.3977(4) 0.0264(16) Uani 1 1 d . . . . .
H13X H -0.158330 0.102699 0.432060 0.032 Uiso 1 1 calc R U . . .
B14 B 0.0301(6) 0.2837(6) 0.4392(4) 0.0269(16) Uani 1 1 d . . . . .
H14X H 0.040345 0.293951 0.501558 0.032 Uiso 1 1 calc R U . . .
B15 B -0.0008(5) 0.2577(5) 0.2516(4) 0.0216(15) Uani 1 1 d . . . . .
H15X H -0.013342 0.248083 0.189430 0.026 Uiso 1 1 calc R U . . .
B16 B -0.0452(6) 0.1381(6) 0.3113(3) 0.0247(15) Uani 1 1 d . . . . .
H16X H -0.087001 0.049199 0.288490 0.030 Uiso 1 1 calc R U . . .
B17 B 0.0467(6) 0.1789(6) 0.3900(4) 0.0248(15) Uani 1 1 d . . . . .
H17X H 0.067053 0.117897 0.419021 0.030 Uiso 1 1 calc R U . . .
B18 B 0.1494(6) 0.3253(6) 0.3789(4) 0.0247(15) Uani 1 1 d . . . . .
H18X H 0.238155 0.362988 0.401363 0.030 Uiso 1 1 calc R U . . .
B19 B 0.1190(6) 0.3726(6) 0.2930(3) 0.0219(15) Uani 1 1 d . . . . .
H19X H 0.188241 0.441673 0.258682 0.026 Uiso 1 1 calc R U . . .
B20 B 0.1018(6) 0.2358(6) 0.2992(3) 0.0208(15) Uani 1 1 d . . . . .
B21 B 0.3240(6) 0.8360(6) 0.7444(4) 0.0270(16) Uani 1 1 d . . . . .
H21X H 0.378371 0.892852 0.790786 0.032 Uiso 1 1 calc R U . . .
B22 B 0.3133(6) 0.7022(6) 0.7279(4) 0.0257(16) Uani 1 1 d . . . . .
H22X H 0.360633 0.670772 0.762930 0.031 Uiso 1 1 calc R U . . .
B23 B 0.3113(6) 0.8923(6) 0.6587(4) 0.0246(15) Uani 1 1 d . . . . .
H23X H 0.357851 0.986339 0.647767 0.030 Uiso 1 1 calc R U . . .
B24 B 0.1950(6) 0.8250(6) 0.7190(4) 0.0248(16) Uani 1 1 d . . . . .
H24X H 0.161424 0.874205 0.749628 0.030 Uiso 1 1 calc R U . . .
B25 B 0.2908(5) 0.6737(5) 0.6303(3) 0.0211(14) Uani 1 1 d . . . . .
H25X H 0.323703 0.623281 0.600416 0.025 Uiso 1 1 calc R U . . .
B26 B 0.2911(6) 0.7924(6) 0.5876(4) 0.0239(15) Uani 1 1 d . . . . .
H26X H 0.325014 0.820424 0.529522 0.029 Uiso 1 1 calc R U . . .
B27 B 0.1739(6) 0.8009(6) 0.6222(4) 0.0230(15) Uani 1 1 d . . . . .
H27X H 0.128179 0.834210 0.587290 0.028 Uiso 1 1 calc R U . . .
B28 B 0.1012(6) 0.6875(6) 0.6874(4) 0.0238(15) Uani 1 1 d . . . . .
H28X H 0.006930 0.645339 0.696593 0.029 Uiso 1 1 calc R U . . .
B29 B 0.1748(6) 0.6097(6) 0.6922(4) 0.0252(16) Uani 1 1 d . . . . .
H29X H 0.128932 0.516060 0.704359 0.030 Uiso 1 1 calc R U . . .
B30 B 0.1612(5) 0.6658(6) 0.6049(3) 0.0203(14) Uani 1 1 d . . . . .
B31 B 0.0230(6) 0.8380(7) 0.2700(4) 0.0343(18) Uani 1 1 d . . . . .
H31X H 0.038722 0.891290 0.218532 0.041 Uiso 1 1 calc R U . . .
B32 B 0.0790(6) 0.8939(6) 0.3573(4) 0.0281(16) Uani 1 1 d . . . . .
H32X H 0.133964 0.988476 0.363458 0.034 Uiso 1 1 calc R U . . .
B33 B 0.0116(6) 0.7046(6) 0.2668(4) 0.0281(16) Uani 1 1 d . . . . .
H33X H 0.020203 0.668715 0.212168 0.034 Uiso 1 1 calc R U . . .
B34 B -0.1055(6) 0.7156(6) 0.2883(3) 0.0255(16) Uani 1 1 d . . . . .
H34X H -0.178263 0.686876 0.248023 0.031 Uiso 1 1 calc R U . . .
B35 B 0.1095(6) 0.8034(6) 0.4089(4) 0.0250(16) Uani 1 1 d . . . . .
H35X H 0.182648 0.833926 0.448958 0.030 Uiso 1 1 calc R U . . .
B36 B 0.0653(6) 0.6814(6) 0.3511(4) 0.0243(15) Uani 1 1 d . . . . .
H36X H 0.109945 0.630640 0.352888 0.029 Uiso 1 1 calc R U . . .
B37 B -0.0829(6) 0.6160(6) 0.3362(3) 0.0236(15) Uani 1 1 d . . . . .
H37X H -0.137900 0.521752 0.328433 0.028 Uiso 1 1 calc R U . . .
B38 B -0.1312(6) 0.6988(6) 0.3852(3) 0.0236(15) Uani 1 1 d . . . . .
H38X H -0.218813 0.659817 0.409845 0.028 Uiso 1 1 calc R U . . .
B39 B -0.0126(6) 0.8133(6) 0.4291(3) 0.0251(15) Uani 1 1 d . . . . .
H39X H -0.020983 0.850775 0.483037 0.030 Uiso 1 1 calc R U . . .
B40 B -0.0232(6) 0.6779(6) 0.4247(3) 0.0216(15) 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
S1 B10 1.867(7) . ?
S1 S2 2.071(2) . ?
S2 B20 1.866(6) . ?
S3 B30 1.868(6) . ?
S3 S4 2.065(2) . ?
S4 B40 1.870(7) . ?
C1 B3 1.692(9) . ?
C1 B2 1.710(10) . ?
C1 B1 1.719(10) . ?
C1 B6 1.735(10) . ?
C1 B5 1.738(9) . ?
C1 H1 0.9801 . ?
C2 B1 1.679(9) . ?
C2 B4 1.687(9) . ?
C2 B2 1.697(9) . ?
C2 B8 1.709(9) . ?
C2 B9 1.719(8) . ?
C2 H2 0.9801 . ?
C3 B12 1.679(9) . ?
C3 B15 1.688(8) . ?
C3 B11 1.698(9) . ?
C3 B16 1.703(9) . ?
C3 B13 1.705(8) . ?
C3 H3 0.9801 . ?
C4 B12 1.690(8) . ?
C4 B11 1.691(9) . ?
C4 B14 1.693(9) . ?
C4 B18 1.699(8) . ?
C4 B19 1.701(8) . ?
C4 H4 0.9801 . ?
C5 B21 1.678(8) . ?
C5 B22 1.694(9) . ?
C5 B23 1.701(9) . ?
C5 B26 1.707(8) . ?
C5 B25 1.721(8) . ?
C5 H5 0.9801 . ?
C6 B21 1.689(9) . ?
C6 B24 1.689(9) . ?
C6 B22 1.697(9) . ?
C6 B29 1.712(9) . ?
C6 B28 1.724(9) . ?
C6 H6 0.9801 . ?
C7 B32 1.658(10) . ?
C7 B31 1.715(9) . ?
C7 B33 1.723(9) . ?
C7 B35 1.723(9) . ?
C7 B36 1.725(9) . ?
C7 H7 0.9801 . ?
C8 B32 1.670(10) . ?
C8 B34 1.701(9) . ?
C8 B39 1.721(9) . ?
C8 B38 1.725(9) . ?
C8 B31 1.726(9) . ?
C8 H8 0.9801 . ?
B1 B3 1.716(10) . ?
B1 B4 1.761(10) . ?
B1 B2 1.769(10) . ?
B1 H1X 1.1200 . ?
B2 B5 1.763(9) . ?
B2 B9 1.773(9) . ?
B2 H2X 1.1200 . ?
B3 B4 1.700(10) . ?
B3 B7 1.710(10) . ?
B3 B6 1.728(9) . ?
B3 H3X 1.1200 . ?
B4 B8 1.764(9) . ?
B4 B7 1.765(10) . ?
B4 H4X 1.1200 . ?
B5 B9 1.771(9) . ?
B5 B10 1.779(9) . ?
B5 B6 1.782(9) . ?
B5 H5X 1.1200 . ?
B6 B10 1.761(9) . ?
B6 B7 1.765(10) . ?
B6 H6X 1.1200 . ?
B7 B10 1.785(9) . ?
B7 B8 1.789(9) . ?
B7 H7X 1.1200 . ?
B8 B10 1.773(9) . ?
B8 B9 1.788(9) . ?
B8 H8X 1.1200 . ?
B9 B10 1.778(9) . ?
B9 H9X 1.1200 . ?
B11 B13 1.739(10) . ?
B11 B14 1.756(10) . ?
B11 B12 1.769(9) . ?
B11 H11X 1.1200 . ?
B12 B15 1.751(9) . ?
B12 B19 1.753(9) . ?
B12 H12X 1.1200 . ?
B13 B14 1.733(10) . ?
B13 B17 1.773(10) . ?
B13 B16 1.775(9) . ?
B13 H13X 1.1200 . ?
B14 B17 1.779(9) . ?
B14 B18 1.782(10) . ?
B14 H14X 1.1200 . ?
B15 B19 1.753(9) . ?
B15 B16 1.774(9) . ?
B15 B20 1.776(9) . ?
B15 H15X 1.1200 . ?
B16 B20 1.769(9) . ?
B16 B17 1.771(9) . ?
B16 H16X 1.1200 . ?
B17 B18 1.775(10) . ?
B17 B20 1.788(9) . ?
B17 H17X 1.1200 . ?
B18 B20 1.768(9) . ?
B18 B19 1.786(9) . ?
B18 H18X 1.1200 . ?
B19 B20 1.752(9) . ?
B19 H19X 1.1200 . ?
B21 B24 1.738(10) . ?
B21 B23 1.755(9) . ?
B21 B22 1.769(10) . ?
B21 H21X 1.1200 . ?
B22 B29 1.774(10) . ?
B22 B25 1.776(9) . ?
B22 H22X 1.1200 . ?
B23 B24 1.742(9) . ?
B23 B27 1.766(9) . ?
B23 B26 1.773(9) . ?
B23 H23X 1.1200 . ?
B24 B28 1.742(9) . ?
B24 B27 1.753(9) . ?
B24 H24X 1.1200 . ?
B25 B29 1.754(9) . ?
B25 B30 1.764(9) . ?
B25 B26 1.777(9) . ?
B25 H25X 1.1200 . ?
B26 B27 1.761(9) . ?
B26 B30 1.765(9) . ?
B26 H26X 1.1200 . ?
B27 B30 1.779(9) . ?
B27 B28 1.781(9) . ?
B27 H27X 1.1200 . ?
B28 B30 1.775(9) . ?
B28 B29 1.779(9) . ?
B28 H28X 1.1200 . ?
B29 B30 1.781(9) . ?
B29 H29X 1.1200 . ?
B31 B32 1.732(10) . ?
B31 B34 1.733(10) . ?
B31 B33 1.737(10) . ?
B31 H31X 1.1200 . ?
B32 B39 1.737(9) . ?
B32 B35 1.740(10) . ?
B32 H32X 1.1200 . ?
B33 B34 1.711(10) . ?
B33 B37 1.754(9) . ?
B33 B36 1.767(9) . ?
B33 H33X 1.1200 . ?
B34 B37 1.749(10) . ?
B34 B38 1.755(8) . ?
B34 H34X 1.1200 . ?
B35 B39 1.762(10) . ?
B35 B40 1.774(9) . ?
B35 B36 1.778(10) . ?
B35 H35X 1.1200 . ?
B36 B40 1.763(9) . ?
B36 B37 1.764(10) . ?
B36 H36X 1.1200 . ?
B37 B40 1.781(9) . ?
B37 B38 1.783(9) . ?
B37 H37X 1.1200 . ?
B38 B39 1.764(9) . ?
B38 B40 1.770(9) . ?
B38 H38X 1.1200 . ?
B39 B40 1.769(10) . ?
B39 H39X 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B10 S1 S2 103.5(2) . . ?
B20 S2 S1 103.4(2) . . ?
B30 S3 S4 105.4(2) . . ?
B40 S4 S3 105.1(2) . . ?
B3 C1 B2 109.7(5) . . ?
B3 C1 B1 60.4(4) . . ?
B2 C1 B1 62.1(4) . . ?
B3 C1 B6 60.5(4) . . ?
B2 C1 B6 111.7(5) . . ?
B1 C1 B6 111.5(5) . . ?
B3 C1 B5 109.9(5) . . ?
B2 C1 B5 61.5(4) . . ?
B1 C1 B5 112.3(5) . . ?
B6 C1 B5 61.7(4) . . ?
B3 C1 H1 121.6 . . ?
B2 C1 H1 119.7 . . ?
B1 C1 H1 119.2 . . ?
B6 C1 H1 119.5 . . ?
B5 C1 H1 119.6 . . ?
B1 C2 B4 63.1(4) . . ?
B1 C2 B2 63.2(4) . . ?
B4 C2 B2 115.1(5) . . ?
B1 C2 B8 115.3(5) . . ?
B4 C2 B8 62.6(4) . . ?
B2 C2 B8 114.7(5) . . ?
B1 C2 B9 115.4(5) . . ?
B4 C2 B9 114.9(4) . . ?
B2 C2 B9 62.5(4) . . ?
B8 C2 B9 62.9(4) . . ?
B1 C2 H2 117.0 . . ?
B4 C2 H2 117.6 . . ?
B2 C2 H2 117.6 . . ?
B8 C2 H2 117.6 . . ?
B9 C2 H2 117.6 . . ?
B12 C3 B15 62.7(4) . . ?
B12 C3 B11 63.2(4) . . ?
B15 C3 B11 115.3(5) . . ?
B12 C3 B16 114.5(5) . . ?
B15 C3 B16 63.1(4) . . ?
B11 C3 B16 114.1(5) . . ?
B12 C3 B13 113.8(5) . . ?
B15 C3 B13 114.9(5) . . ?
B11 C3 B13 61.5(4) . . ?
B16 C3 B13 62.8(4) . . ?
B12 C3 H3 117.9 . . ?
B15 C3 H3 117.1 . . ?
B11 C3 H3 117.9 . . ?
B16 C3 H3 117.8 . . ?
B13 C3 H3 118.4 . . ?
B12 C4 B11 63.1(4) . . ?
B12 C4 B14 115.0(5) . . ?
B11 C4 B14 62.5(4) . . ?
B12 C4 B18 115.2(4) . . ?
B11 C4 B18 115.4(5) . . ?
B14 C4 B18 63.4(4) . . ?
B12 C4 B19 62.2(4) . . ?
B11 C4 B19 114.9(5) . . ?
B14 C4 B19 115.6(5) . . ?
B18 C4 B19 63.4(4) . . ?
B12 C4 H4 117.7 . . ?
B11 C4 H4 117.5 . . ?
B14 C4 H4 117.3 . . ?
B18 C4 H4 116.9 . . ?
B19 C4 H4 117.5 . . ?
B21 C5 B22 63.3(4) . . ?
B21 C5 B23 62.6(4) . . ?
B22 C5 B23 115.4(5) . . ?
B21 C5 B26 114.4(5) . . ?
B22 C5 B26 114.8(5) . . ?
B23 C5 B26 62.7(4) . . ?
B21 C5 B25 114.6(5) . . ?
B22 C5 B25 62.7(4) . . ?
B23 C5 B25 114.5(5) . . ?
B26 C5 B25 62.5(4) . . ?
B21 C5 H5 117.7 . . ?
B22 C5 H5 117.2 . . ?
B23 C5 H5 117.6 . . ?
B26 C5 H5 117.9 . . ?
B25 C5 H5 118.0 . . ?
B21 C6 B24 62.0(4) . . ?
B21 C6 B22 63.0(4) . . ?
B24 C6 B22 113.6(5) . . ?
B21 C6 B29 114.2(5) . . ?
B24 C6 B29 112.7(4) . . ?
B22 C6 B29 62.7(4) . . ?
B21 C6 B28 113.3(5) . . ?
B24 C6 B28 61.4(4) . . ?
B22 C6 B28 114.2(5) . . ?
B29 C6 B28 62.4(4) . . ?
B21 C6 H6 118.1 . . ?
B24 C6 H6 119.3 . . ?
B22 C6 H6 117.6 . . ?
B29 C6 H6 118.3 . . ?
B28 C6 H6 118.6 . . ?
B32 C7 B31 61.7(4) . . ?
B32 C7 B33 110.1(5) . . ?
B31 C7 B33 60.7(4) . . ?
B32 C7 B35 61.9(4) . . ?
B31 C7 B35 113.6(5) . . ?
B33 C7 B35 112.4(5) . . ?
B32 C7 B36 111.3(5) . . ?
B31 C7 B36 112.1(5) . . ?
B33 C7 B36 61.7(4) . . ?
B35 C7 B36 62.1(4) . . ?
B32 C7 H7 120.3 . . ?
B31 C7 H7 118.9 . . ?
B33 C7 H7 120.3 . . ?
B35 C7 H7 118.1 . . ?
B36 C7 H7 119.3 . . ?
B32 C8 B34 109.3(5) . . ?
B32 C8 B39 61.6(4) . . ?
B34 C8 B39 111.3(5) . . ?
B32 C8 B38 110.9(5) . . ?
B34 C8 B38 61.6(4) . . ?
B39 C8 B38 61.6(4) . . ?
B32 C8 B31 61.3(4) . . ?
B34 C8 B31 60.7(4) . . ?
B39 C8 B31 112.7(5) . . ?
B38 C8 B31 112.2(5) . . ?
B32 C8 H8 120.7 . . ?
B34 C8 H8 120.8 . . ?
B39 C8 H8 119.0 . . ?
B38 C8 H8 119.3 . . ?
B31 C8 H8 119.0 . . ?
C2 B1 B3 102.2(5) . . ?
C2 B1 C1 102.6(5) . . ?
B3 B1 C1 59.0(4) . . ?
C2 B1 B4 58.7(4) . . ?
B3 B1 B4 58.5(4) . . ?
C1 B1 B4 106.1(5) . . ?
C2 B1 B2 58.9(4) . . ?
B3 B1 B2 105.9(5) . . ?
C1 B1 B2 58.7(4) . . ?
B4 B1 B2 108.0(5) . . ?
C2 B1 H1X 125.7 . . ?
B3 B1 H1X 124.2 . . ?
C1 B1 H1X 123.9 . . ?
B4 B1 H1X 121.9 . . ?
B2 B1 H1X 121.8 . . ?
C2 B2 C1 102.3(5) . . ?
C2 B2 B5 105.1(5) . . ?
C1 B2 B5 60.0(4) . . ?
C2 B2 B1 57.9(4) . . ?
C1 B2 B1 59.2(4) . . ?
B5 B2 B1 108.8(5) . . ?
C2 B2 B9 59.3(4) . . ?
C1 B2 B9 106.8(5) . . ?
B5 B2 B9 60.1(4) . . ?
B1 B2 B9 108.3(5) . . ?
C2 B2 H2X 125.5 . . ?
C1 B2 H2X 124.0 . . ?
B5 B2 H2X 121.6 . . ?
B1 B2 H2X 121.4 . . ?
B9 B2 H2X 121.3 . . ?
C1 B3 B4 110.1(5) . . ?
C1 B3 B7 110.9(5) . . ?
B4 B3 B7 62.3(4) . . ?
C1 B3 B1 60.6(4) . . ?
B4 B3 B1 62.1(4) . . ?
B7 B3 B1 113.4(5) . . ?
C1 B3 B6 61.0(4) . . ?
B4 B3 B6 112.2(5) . . ?
B7 B3 B6 61.8(4) . . ?
B1 B3 B6 111.9(5) . . ?
C1 B3 H3X 121.2 . . ?
B4 B3 H3X 119.5 . . ?
B7 B3 H3X 118.7 . . ?
B1 B3 H3X 118.9 . . ?
B6 B3 H3X 119.3 . . ?
C2 B4 B3 102.6(5) . . ?
C2 B4 B1 58.2(4) . . ?
B3 B4 B1 59.4(4) . . ?
C2 B4 B8 59.3(4) . . ?
B3 B4 B8 106.6(5) . . ?
B1 B4 B8 108.5(5) . . ?
C2 B4 B7 105.8(5) . . ?
B3 B4 B7 59.1(4) . . ?
B1 B4 B7 108.6(5) . . ?
B8 B4 B7 60.9(4) . . ?
C2 B4 H4X 125.0 . . ?
B3 B4 H4X 124.3 . . ?
B1 B4 H4X 121.2 . . ?
B8 B4 H4X 121.1 . . ?
B7 B4 H4X 121.5 . . ?
C1 B5 B2 58.4(4) . . ?
C1 B5 B9 105.6(5) . . ?
B2 B5 B9 60.2(4) . . ?
C1 B5 B10 105.2(5) . . ?
B2 B5 B10 107.6(5) . . ?
B9 B5 B10 60.1(4) . . ?
C1 B5 B6 59.0(4) . . ?
B2 B5 B6 107.0(5) . . ?
B9 B5 B6 107.5(5) . . ?
B10 B5 B6 59.3(4) . . ?
C1 B5 H5X 124.1 . . ?
B2 B5 H5X 122.0 . . ?
B9 B5 H5X 122.0 . . ?
B10 B5 H5X 122.5 . . ?
B6 B5 H5X 122.2 . . ?
B3 B6 C1 58.5(4) . . ?
B3 B6 B10 105.8(5) . . ?
C1 B6 B10 106.1(5) . . ?
B3 B6 B7 58.6(4) . . ?
C1 B6 B7 106.4(5) . . ?
B10 B6 B7 60.8(4) . . ?
B3 B6 B5 106.3(5) . . ?
C1 B6 B5 59.2(4) . . ?
B10 B6 B5 60.3(4) . . ?
B7 B6 B5 109.3(5) . . ?
B3 B6 H6X 123.8 . . ?
C1 B6 H6X 123.3 . . ?
B10 B6 H6X 122.3 . . ?
B7 B6 H6X 121.4 . . ?
B5 B6 H6X 121.4 . . ?
B3 B7 B4 58.5(4) . . ?
B3 B7 B6 59.6(4) . . ?
B4 B7 B6 107.4(5) . . ?
B3 B7 B10 105.5(5) . . ?
B4 B7 B10 106.9(5) . . ?
B6 B7 B10 59.5(4) . . ?
B3 B7 B8 105.1(5) . . ?
B4 B7 B8 59.5(4) . . ?
B6 B7 B8 107.0(5) . . ?
B10 B7 B8 59.5(4) . . ?
B3 B7 H7X 123.8 . . ?
B4 B7 H7X 122.3 . . ?
B6 B7 H7X 121.8 . . ?
B10 B7 H7X 122.7 . . ?
B8 B7 H7X 122.8 . . ?
C2 B8 B4 58.1(4) . . ?
C2 B8 B10 104.1(5) . . ?
B4 B8 B10 107.4(5) . . ?
C2 B8 B9 58.8(4) . . ?
B4 B8 B9 107.8(5) . . ?
B10 B8 B9 59.9(4) . . ?
C2 B8 B7 103.8(5) . . ?
B4 B8 B7 59.6(4) . . ?
B10 B8 B7 60.2(4) . . ?
B9 B8 B7 108.2(5) . . ?
C2 B8 H8X 125.4 . . ?
B4 B8 H8X 121.9 . . ?
B10 B8 H8X 122.6 . . ?
B9 B8 H8X 121.2 . . ?
B7 B8 H8X 122.5 . . ?
C2 B9 B5 103.9(4) . . ?
C2 B9 B2 58.1(4) . . ?
B5 B9 B2 59.7(4) . . ?
C2 B9 B10 103.4(4) . . ?
B5 B9 B10 60.2(4) . . ?
B2 B9 B10 107.2(5) . . ?
C2 B9 B8 58.3(3) . . ?
B5 B9 B8 108.0(5) . . ?
B2 B9 B8 107.3(5) . . ?
B10 B9 B8 59.6(4) . . ?
C2 B9 H9X 125.6 . . ?
B5 B9 H9X 122.4 . . ?
B2 B9 H9X 122.0 . . ?
B10 B9 H9X 122.9 . . ?
B8 B9 H9X 121.6 . . ?
B6 B10 B8 107.9(5) . . ?
B6 B10 B9 108.1(5) . . ?
B8 B10 B9 60.5(4) . . ?
B6 B10 B5 60.4(4) . . ?
B8 B10 B5 108.3(5) . . ?
B9 B10 B5 59.7(4) . . ?
B6 B10 B7 59.7(4) . . ?
B8 B10 B7 60.4(4) . . ?
B9 B10 B7 108.8(4) . . ?
B5 B10 B7 108.5(5) . . ?
B6 B10 S1 122.2(4) . . ?
B8 B10 S1 123.5(4) . . ?
B9 B10 S1 118.6(4) . . ?
B5 B10 S1 117.7(4) . . ?
B7 B10 S1 125.4(4) . . ?
C4 B11 C3 100.4(4) . . ?
C4 B11 B13 103.9(5) . . ?
C3 B11 B13 59.5(4) . . ?
C4 B11 B14 58.8(4) . . ?
C3 B11 B14 104.9(5) . . ?
B13 B11 B14 59.5(4) . . ?
C4 B11 B12 58.5(4) . . ?
C3 B11 B12 57.9(3) . . ?
B13 B11 B12 107.8(5) . . ?
B14 B11 B12 108.1(5) . . ?
C4 B11 H11X 126.0 . . ?
C3 B11 H11X 125.5 . . ?
B13 B11 H11X 122.3 . . ?
B14 B11 H11X 121.9 . . ?
B12 B11 H11X 121.5 . . ?
C3 B12 C4 101.2(5) . . ?
C3 B12 B15 58.9(4) . . ?
C4 B12 B15 105.1(5) . . ?
C3 B12 B19 104.9(5) . . ?
C4 B12 B19 59.2(4) . . ?
B15 B12 B19 60.0(4) . . ?
C3 B12 B11 58.9(4) . . ?
C4 B12 B11 58.5(4) . . ?
B15 B12 B11 108.6(5) . . ?
B19 B12 B11 108.6(5) . . ?
C3 B12 H12X 125.4 . . ?
C4 B12 H12X 125.4 . . ?
B15 B12 H12X 121.8 . . ?
B19 B12 H12X 121.8 . . ?
B11 B12 H12X 120.9 . . ?
C3 B13 B14 105.6(5) . . ?
C3 B13 B11 59.0(4) . . ?
B14 B13 B11 60.7(4) . . ?
C3 B13 B17 105.2(5) . . ?
B14 B13 B17 61.0(4) . . ?
B11 B13 B17 109.6(5) . . ?
C3 B13 B16 58.6(4) . . ?
B14 B13 B16 108.7(5) . . ?
B11 B13 B16 108.6(5) . . ?
B17 B13 B16 59.9(4) . . ?
C3 B13 H13X 124.6 . . ?
B14 B13 H13X 121.5 . . ?
B11 B13 H13X 120.6 . . ?
B17 B13 H13X 121.7 . . ?
B16 B13 H13X 121.5 . . ?
C4 B14 B13 104.1(5) . . ?
C4 B14 B11 58.7(4) . . ?
B13 B14 B11 59.8(4) . . ?
C4 B14 B17 104.3(5) . . ?
B13 B14 B17 60.6(4) . . ?
B11 B14 B17 108.6(5) . . ?
C4 B14 B18 58.5(4) . . ?
B13 B14 B18 108.0(5) . . ?
B11 B14 B18 108.2(5) . . ?
B17 B14 B18 59.8(4) . . ?
C4 B14 H14X 125.3 . . ?
B13 B14 H14X 122.4 . . ?
B11 B14 H14X 121.2 . . ?
B17 B14 H14X 122.1 . . ?
B18 B14 H14X 121.5 . . ?
C3 B15 B12 58.4(4) . . ?
C3 B15 B19 104.5(4) . . ?
B12 B15 B19 60.0(4) . . ?
C3 B15 B16 58.9(4) . . ?
B12 B15 B16 107.6(5) . . ?
B19 B15 B16 107.4(4) . . ?
C3 B15 B20 104.7(4) . . ?
B12 B15 B20 107.5(4) . . ?
B19 B15 B20 59.5(4) . . ?
B16 B15 B20 59.8(4) . . ?
C3 B15 H15X 124.7 . . ?
B12 B15 H15X 121.7 . . ?
B19 B15 H15X 122.7 . . ?
B16 B15 H15X 121.7 . . ?
B20 B15 H15X 122.7 . . ?
C3 B16 B20 104.3(5) . . ?
C3 B16 B17 105.3(5) . . ?
B20 B16 B17 60.7(4) . . ?
C3 B16 B15 58.0(4) . . ?
B20 B16 B15 60.2(4) . . ?
B17 B16 B15 109.0(5) . . ?
C3 B16 B13 58.7(4) . . ?
B20 B16 B13 107.7(5) . . ?
B17 B16 B13 60.0(4) . . ?
B15 B16 B13 107.4(5) . . ?
C3 B16 H16X 125.0 . . ?
B20 B16 H16X 122.4 . . ?
B17 B16 H16X 121.5 . . ?
B15 B16 H16X 121.5 . . ?
B13 B16 H16X 121.9 . . ?
B16 B17 B13 60.1(4) . . ?
B16 B17 B18 107.2(5) . . ?
B13 B17 B18 106.6(5) . . ?
B16 B17 B14 106.9(5) . . ?
B13 B17 B14 58.4(4) . . ?
B18 B17 B14 60.2(4) . . ?
B16 B17 B20 59.6(4) . . ?
B13 B17 B20 107.0(5) . . ?
B18 B17 B20 59.5(4) . . ?
B14 B17 B20 107.2(5) . . ?
B16 B17 H17X 122.0 . . ?
B13 B17 H17X 122.7 . . ?
B18 B17 H17X 122.1 . . ?
B14 B17 H17X 122.5 . . ?
B20 B17 H17X 122.2 . . ?
C4 B18 B20 103.7(4) . . ?
C4 B18 B17 104.2(5) . . ?
B20 B18 B17 60.6(4) . . ?
C4 B18 B14 58.1(4) . . ?
B20 B18 B14 107.9(5) . . ?
B17 B18 B14 60.0(4) . . ?
C4 B18 B19 58.4(3) . . ?
B20 B18 B19 59.1(4) . . ?
B17 B18 B19 107.7(5) . . ?
B14 B18 B19 107.2(5) . . ?
C4 B18 H18X 125.4 . . ?
B20 B18 H18X 122.7 . . ?
B17 B18 H18X 122.1 . . ?
B14 B18 H18X 121.7 . . ?
B19 B18 H18X 122.1 . . ?
C4 B19 B20 104.3(4) . . ?
C4 B19 B12 58.6(3) . . ?
B20 B19 B12 108.5(5) . . ?
C4 B19 B15 104.5(5) . . ?
B20 B19 B15 60.9(4) . . ?
B12 B19 B15 59.9(4) . . ?
C4 B19 B18 58.3(3) . . ?
B20 B19 B18 60.0(4) . . ?
B12 B19 B18 107.9(5) . . ?
B15 B19 B18 108.7(5) . . ?
C4 B19 H19X 125.3 . . ?
B20 B19 H19X 122.1 . . ?
B12 B19 H19X 121.4 . . ?
B15 B19 H19X 121.9 . . ?
B18 B19 H19X 121.4 . . ?
B19 B20 B18 61.0(4) . . ?
B19 B20 B16 107.7(5) . . ?
B18 B20 B16 107.6(5) . . ?
B19 B20 B15 59.6(4) . . ?
B18 B20 B15 108.4(4) . . ?
B16 B20 B15 60.0(4) . . ?
B19 B20 B17 108.6(4) . . ?
B18 B20 B17 59.9(3) . . ?
B16 B20 B17 59.7(4) . . ?
B15 B20 B17 108.2(5) . . ?
B19 B20 S2 122.9(4) . . ?
B18 B20 S2 126.4(4) . . ?
B16 B20 S2 118.0(4) . . ?
B15 B20 S2 117.7(4) . . ?
B17 B20 S2 122.9(4) . . ?
C5 B21 C6 101.9(5) . . ?
C5 B21 B24 104.3(5) . . ?
C6 B21 B24 59.0(4) . . ?
C5 B21 B23 59.3(4) . . ?
C6 B21 B23 106.1(5) . . ?
B24 B21 B23 59.8(4) . . ?
C5 B21 B22 58.8(4) . . ?
C6 B21 B22 58.8(4) . . ?
B24 B21 B22 107.8(5) . . ?
B23 B21 B22 109.0(5) . . ?
C5 B21 H21X 125.3 . . ?
C6 B21 H21X 124.7 . . ?
B24 B21 H21X 122.6 . . ?
B23 B21 H21X 121.2 . . ?
B22 B21 H21X 121.1 . . ?
C5 B22 C6 100.9(5) . . ?
C5 B22 B21 57.9(4) . . ?
C6 B22 B21 58.3(4) . . ?
C5 B22 B29 104.4(5) . . ?
C6 B22 B29 59.0(4) . . ?
B21 B22 B29 107.4(5) . . ?
C5 B22 B25 59.4(4) . . ?
C6 B22 B25 104.5(5) . . ?
B21 B22 B25 107.6(5) . . ?
B29 B22 B25 59.2(4) . . ?
C5 B22 H22X 125.5 . . ?
C6 B22 H22X 125.5 . . ?
B21 B22 H22X 121.9 . . ?
B29 B22 H22X 122.4 . . ?
B25 B22 H22X 122.2 . . ?
C5 B23 B24 103.2(5) . . ?
C5 B23 B21 58.1(4) . . ?
B24 B23 B21 59.6(4) . . ?
C5 B23 B27 104.7(5) . . ?
B24 B23 B27 59.9(4) . . ?
B21 B23 B27 108.3(5) . . ?
C5 B23 B26 58.8(4) . . ?
B24 B23 B26 106.7(5) . . ?
B21 B23 B26 107.5(5) . . ?
B27 B23 B26 59.7(4) . . ?
C5 B23 H23X 125.2 . . ?
B24 B23 H23X 123.4 . . ?
B21 B23 H23X 121.6 . . ?
B27 B23 H23X 122.0 . . ?
B26 B23 H23X 121.9 . . ?
C6 B24 B21 59.0(4) . . ?
C6 B24 B23 106.6(5) . . ?
B21 B24 B23 60.6(4) . . ?
C6 B24 B28 60.3(4) . . ?
B21 B24 B28 109.9(5) . . ?
B23 B24 B28 110.2(5) . . ?
C6 B24 B27 107.6(5) . . ?
B21 B24 B27 109.6(5) . . ?
B23 B24 B27 60.7(4) . . ?
B28 B24 B27 61.3(4) . . ?
C6 B24 H24X 123.3 . . ?
B21 B24 H24X 120.9 . . ?
B23 B24 H24X 121.3 . . ?
B28 B24 H24X 119.8 . . ?
B27 B24 H24X 120.9 . . ?
C5 B25 B29 104.2(4) . . ?
C5 B25 B30 104.3(4) . . ?
B29 B25 B30 60.8(4) . . ?
C5 B25 B22 57.9(4) . . ?
B29 B25 B22 60.3(4) . . ?
B30 B25 B22 108.8(4) . . ?
C5 B25 B26 58.4(3) . . ?
B29 B25 B26 108.2(5) . . ?
B30 B25 B26 59.8(4) . . ?
B22 B25 B26 107.5(5) . . ?
C5 B25 H25X 125.6 . . ?
B29 B25 H25X 122.0 . . ?
B30 B25 H25X 121.9 . . ?
B22 B25 H25X 121.5 . . ?
B26 B25 H25X 121.7 . . ?
C5 B26 B27 104.7(4) . . ?
C5 B26 B30 104.8(4) . . ?
B27 B26 B30 60.6(4) . . ?
C5 B26 B23 58.5(4) . . ?
B27 B26 B23 59.9(4) . . ?
B30 B26 B23 108.4(5) . . ?
C5 B26 B25 59.2(3) . . ?
B27 B26 B25 108.4(5) . . ?
B30 B26 B25 59.7(4) . . ?
B23 B26 B25 108.3(5) . . ?
C5 B26 H26X 124.8 . . ?
B27 B26 H26X 122.2 . . ?
B30 B26 H26X 122.2 . . ?
B23 B26 H26X 121.4 . . ?
B25 B26 H26X 121.2 . . ?
B24 B27 B26 106.8(5) . . ?
B24 B27 B23 59.4(4) . . ?
B26 B27 B23 60.4(4) . . ?
B24 B27 B30 106.6(5) . . ?
B26 B27 B30 59.8(4) . . ?
B23 B27 B30 108.1(5) . . ?
B24 B27 B28 59.1(4) . . ?
B26 B27 B28 107.4(5) . . ?
B23 B27 B28 107.4(5) . . ?
B30 B27 B28 59.8(4) . . ?
B24 B27 H27X 123.0 . . ?
B26 B27 H27X 122.0 . . ?
B23 B27 H27X 121.6 . . ?
B30 B27 H27X 122.0 . . ?
B28 B27 H27X 122.2 . . ?
C6 B28 B24 58.3(4) . . ?
C6 B28 B30 104.8(5) . . ?
B24 B28 B30 107.2(5) . . ?
C6 B28 B29 58.5(4) . . ?
B24 B28 B29 107.0(5) . . ?
B30 B28 B29 60.2(4) . . ?
C6 B28 B27 104.8(5) . . ?
B24 B28 B27 59.7(4) . . ?
B30 B28 B27 60.0(4) . . ?
B29 B28 B27 108.1(5) . . ?
C6 B28 H28X 124.7 . . ?
B24 B28 H28X 122.3 . . ?
B30 B28 H28X 122.4 . . ?
B29 B28 H28X 121.7 . . ?
B27 B28 H28X 122.2 . . ?
C6 B29 B25 104.9(5) . . ?
C6 B29 B22 58.2(4) . . ?
B25 B29 B22 60.5(4) . . ?
C6 B29 B28 59.1(4) . . ?
B25 B29 B28 107.8(5) . . ?
B22 B29 B28 107.9(5) . . ?
C6 B29 B30 105.0(5) . . ?
B25 B29 B30 59.8(4) . . ?
B22 B29 B30 108.1(5) . . ?
B28 B29 B30 59.8(4) . . ?
C6 B29 H29X 124.6 . . ?
B25 B29 H29X 122.3 . . ?
B22 B29 H29X 121.5 . . ?
B28 B29 H29X 121.5 . . ?
B30 B29 H29X 122.4 . . ?
B25 B30 B26 60.5(4) . . ?
B25 B30 B28 107.6(4) . . ?
B26 B30 B28 107.5(5) . . ?
B25 B30 B27 108.2(4) . . ?
B26 B30 B27 59.6(4) . . ?
B28 B30 B27 60.1(4) . . ?
B25 B30 B29 59.3(4) . . ?
B26 B30 B29 107.6(5) . . ?
B28 B30 B29 60.0(4) . . ?
B27 B30 B29 108.1(4) . . ?
B25 B30 S3 117.4(4) . . ?
B26 B30 S3 123.0(4) . . ?
B28 B30 S3 123.8(4) . . ?
B27 B30 S3 126.6(4) . . ?
B29 B30 S3 118.1(4) . . ?
C7 B31 C8 102.5(5) . . ?
C7 B31 B32 57.5(4) . . ?
C8 B31 B32 57.7(4) . . ?
C7 B31 B34 104.8(5) . . ?
C8 B31 B34 58.9(4) . . ?
B32 B31 B34 105.1(5) . . ?
C7 B31 B33 59.9(4) . . ?
C8 B31 B33 105.3(5) . . ?
B32 B31 B33 106.0(5) . . ?
B34 B31 B33 59.1(4) . . ?
C7 B31 H31X 124.5 . . ?
C8 B31 H31X 124.6 . . ?
B32 B31 H31X 123.7 . . ?
B34 B31 H31X 123.2 . . ?
B33 B31 H31X 122.2 . . ?
C7 B32 C8 107.5(5) . . ?
C7 B32 B31 60.7(4) . . ?
C8 B32 B31 61.0(4) . . ?
C7 B32 B39 109.0(5) . . ?
C8 B32 B39 60.6(4) . . ?
B31 B32 B39 111.7(5) . . ?
C7 B32 B35 60.9(4) . . ?
C8 B32 B35 109.4(5) . . ?
B31 B32 B35 112.0(5) . . ?
B39 B32 B35 60.9(4) . . ?
C7 B32 H32X 122.0 . . ?
C8 B32 H32X 121.9 . . ?
B31 B32 H32X 118.9 . . ?
B39 B32 H32X 120.3 . . ?
B35 B32 H32X 119.9 . . ?
B34 B33 C7 105.5(5) . . ?
B34 B33 B31 60.3(4) . . ?
C7 B33 B31 59.4(4) . . ?
B34 B33 B37 60.6(4) . . ?
C7 B33 B37 106.5(5) . . ?
B31 B33 B37 110.1(5) . . ?
B34 B33 B36 107.9(5) . . ?
C7 B33 B36 59.2(4) . . ?
B31 B33 B36 109.1(5) . . ?
B37 B33 B36 60.1(4) . . ?
B34 B33 H33X 122.4 . . ?
C7 B33 H33X 123.9 . . ?
B31 B33 H33X 120.4 . . ?
B37 B33 H33X 121.1 . . ?
B36 B33 H33X 121.4 . . ?
C8 B34 B33 107.6(5) . . ?
C8 B34 B31 60.3(4) . . ?
B33 B34 B31 60.6(4) . . ?
C8 B34 B37 108.2(5) . . ?
B33 B34 B37 60.9(4) . . ?
B31 B34 B37 110.5(5) . . ?
C8 B34 B38 59.8(4) . . ?
B33 B34 B38 110.0(5) . . ?
B31 B34 B38 110.4(5) . . ?
B37 B34 B38 61.2(4) . . ?
C8 B34 H34X 122.6 . . ?
B33 B34 H34X 121.3 . . ?
B31 B34 H34X 120.0 . . ?
B37 B34 H34X 120.5 . . ?
B38 B34 H34X 120.2 . . ?
C7 B35 B32 57.2(4) . . ?
C7 B35 B39 105.0(5) . . ?
B32 B35 B39 59.5(4) . . ?
C7 B35 B40 105.2(5) . . ?
B32 B35 B40 106.0(5) . . ?
B39 B35 B40 60.0(4) . . ?
C7 B35 B36 59.0(4) . . ?
B32 B35 B36 105.1(5) . . ?
B39 B35 B36 107.3(5) . . ?
B40 B35 B36 59.5(4) . . ?
C7 B35 H35X 124.3 . . ?
B32 B35 H35X 123.7 . . ?
B39 B35 H35X 122.2 . . ?
B40 B35 H35X 122.6 . . ?
B36 B35 H35X 122.5 . . ?
C7 B36 B40 105.6(5) . . ?
C7 B36 B37 106.0(5) . . ?
B40 B36 B37 60.6(4) . . ?
C7 B36 B33 59.1(4) . . ?
B40 B36 B33 107.7(5) . . ?
B37 B36 B33 59.6(4) . . ?
C7 B36 B35 58.9(4) . . ?
B40 B36 B35 60.1(4) . . ?
B37 B36 B35 108.9(5) . . ?
B33 B36 B35 107.8(5) . . ?
C7 B36 H36X 123.9 . . ?
B40 B36 H36X 122.1 . . ?
B37 B36 H36X 121.6 . . ?
B33 B36 H36X 122.0 . . ?
B35 B36 H36X 121.4 . . ?
B34 B37 B33 58.5(4) . . ?
B34 B37 B36 106.3(5) . . ?
B33 B37 B36 60.3(4) . . ?
B34 B37 B40 106.5(5) . . ?
B33 B37 B40 107.4(5) . . ?
B36 B37 B40 59.6(4) . . ?
B34 B37 B38 59.6(4) . . ?
B33 B37 B38 106.7(5) . . ?
B36 B37 B38 107.1(5) . . ?
B40 B37 B38 59.5(4) . . ?
B34 B37 H37X 123.1 . . ?
B33 B37 H37X 122.3 . . ?
B36 B37 H37X 122.1 . . ?
B40 B37 H37X 122.2 . . ?
B38 B37 H37X 122.3 . . ?
C8 B38 B34 58.5(4) . . ?
C8 B38 B39 59.1(4) . . ?
B34 B38 B39 106.8(5) . . ?
C8 B38 B40 105.8(5) . . ?
B34 B38 B40 106.7(5) . . ?
B39 B38 B40 60.1(4) . . ?
C8 B38 B37 105.6(5) . . ?
B34 B38 B37 59.2(4) . . ?
B39 B38 B37 108.1(5) . . ?
B40 B38 B37 60.2(4) . . ?
C8 B38 H38X 123.8 . . ?
B34 B38 H38X 122.8 . . ?
B39 B38 H38X 121.7 . . ?
B40 B38 H38X 122.3 . . ?
B37 B38 H38X 122.1 . . ?
C8 B39 B32 57.7(4) . . ?
C8 B39 B35 106.1(4) . . ?
B32 B39 B35 59.6(4) . . ?
C8 B39 B38 59.3(4) . . ?
B32 B39 B38 106.0(5) . . ?
B35 B39 B38 108.6(5) . . ?
C8 B39 B40 106.0(5) . . ?
B32 B39 B40 106.4(5) . . ?
B35 B39 B40 60.3(4) . . ?
B38 B39 B40 60.1(4) . . ?
C8 B39 H39X 123.7 . . ?
B32 B39 H39X 123.4 . . ?
B35 B39 H39X 121.5 . . ?
B38 B39 H39X 121.7 . . ?
B40 B39 H39X 122.3 . . ?
B36 B40 B39 107.6(5) . . ?
B36 B40 B38 107.8(4) . . ?
B39 B40 B38 59.8(4) . . ?
B36 B40 B35 60.4(4) . . ?
B39 B40 B35 59.6(4) . . ?
B38 B40 B35 107.8(5) . . ?
B36 B40 B37 59.7(4) . . ?
B39 B40 B37 108.0(5) . . ?
B38 B40 B37 60.3(4) . . ?
B35 B40 B37 108.3(4) . . ?
B36 B40 S4 126.3(4) . . ?
B39 B40 S4 119.6(4) . . ?
B38 B40 S4 117.0(4) . . ?
B35 B40 S4 124.9(4) . . ?
B37 B40 S4 120.8(4) . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_comp5_x2340fin
_database_code_depnum_ccdc_archive 'CCDC 1898712'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_comp5_x2340fin      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Disordered carbaborane unit (C26, C27, B51 to B60).
;
# Added during the CSD deposition process: Thursday 21 February 2019 03:24 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C9 H26 B20 N4 O2 S2),6(C H Cl3),C3 H6 O'
_chemical_formula_sum            'C36 H90 B60 Cl18 N12 O7 S6'
_chemical_formula_weight         2282.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   20.6173(7)
_cell_length_b                   40.5200(10)
_cell_length_c                   13.1075(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.327(3)
_cell_angle_gamma                90
_cell_volume                     10805.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    16625
_cell_measurement_theta_min      2.0020
_cell_measurement_theta_max      28.6910

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            78082
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.795
_diffrn_reflns_theta_max         30.348
_diffrn_reflns_theta_full        28.285
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             28908
_reflns_number_gt                21621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.848
_reflns_Friedel_fraction_full    0.976

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1363P)²+17.9517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         28908
_refine_ls_number_parameters     1312
_refine_ls_number_restraints     623
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2332
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.072
_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
S1 S 0.64363(12) 0.55525(4) 0.90011(13) 0.0477(5) Uani 1 1 d . . . . .
S2 S 0.61959(9) 0.68262(3) 0.93904(12) 0.0344(3) Uani 1 1 d . . . . .
O1 O 0.4137(2) 0.63468(10) 0.4675(3) 0.0286(8) Uani 1 1 d . . . . .
O2 O 0.4120(3) 0.58144(11) 0.4231(4) 0.0518(15) Uani 1 1 d . . . . .
H1O H 0.384181 0.588058 0.373235 0.078 Uiso 1 1 calc R U . . .
N1 N 0.5679(3) 0.59189(12) 0.7563(4) 0.0334(11) Uani 1 1 d . . . . .
N2 N 0.6263(3) 0.61773(12) 0.9071(4) 0.0337(11) Uani 1 1 d . . . . .
N3 N 0.5600(3) 0.65048(12) 0.7806(4) 0.0271(9) Uani 1 1 d . . . . .
N4 N 0.5024(3) 0.62463(12) 0.6376(4) 0.0319(11) Uani 1 1 d . . . . .
H1N H 0.486234 0.644122 0.617836 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5151(4) 0.47189(18) 0.7686(6) 0.0450(16) Uani 1 1 d . . . . .
H1 H 0.463889 0.463426 0.773187 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6095(4) 0.47571(17) 0.6614(6) 0.0462(17) Uani 1 1 d . . . . .
H2 H 0.627770 0.470128 0.587314 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6078(3) 0.59201(14) 0.8464(5) 0.0323(13) Uani 1 1 d . . . . .
C4 C 0.6010(3) 0.64600(14) 0.8689(4) 0.0275(11) Uani 1 1 d . . . . .
C5 C 0.5448(3) 0.62218(13) 0.7262(4) 0.0266(11) Uani 1 1 d . . . . .
C6 C 0.4826(4) 0.59644(15) 0.5738(5) 0.0400(15) Uani 1 1 d . . . . .
H6A H 0.463513 0.579522 0.614663 0.048 Uiso 1 1 calc R U . . .
H6B H 0.521396 0.586710 0.549383 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4328(4) 0.60655(14) 0.4830(5) 0.0337(13) Uani 1 1 d . . . . .
C8 C 0.8059(3) 0.65956(17) 1.1551(5) 0.0351(13) Uani 1 1 d . . . . .
H8 H 0.858095 0.653931 1.147487 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7088(3) 0.65073(18) 1.2566(5) 0.0368(14) Uani 1 1 d . . . . .
H9 H 0.690403 0.638547 1.323085 0.044 Uiso 1 1 calc R U . . .
B1 B 0.5619(5) 0.44704(18) 0.7043(7) 0.0420(17) Uani 1 1 d . . . . .
H1X H 0.546609 0.423103 0.664893 0.050 Uiso 1 1 calc R U . . .
B2 B 0.5296(5) 0.4860(2) 0.6536(6) 0.0457(19) Uani 1 1 d . . . . .
H2X H 0.492603 0.487448 0.581082 0.055 Uiso 1 1 calc R U . . .
B3 B 0.5777(5) 0.4509(2) 0.8395(7) 0.049(2) Uani 1 1 d . . . . .
H3X H 0.572060 0.429320 0.890692 0.059 Uiso 1 1 calc R U . . .
B4 B 0.6424(5) 0.4537(2) 0.7686(9) 0.053(2) Uani 1 1 d . . . . .
H4X H 0.681295 0.434275 0.771431 0.064 Uiso 1 1 calc R U . . .
B5 B 0.5280(5) 0.51338(19) 0.7571(6) 0.0438(18) Uani 1 1 d . . . . .
H5X H 0.489737 0.533121 0.754586 0.053 Uiso 1 1 calc R U . . .
B6 B 0.5559(5) 0.4914(2) 0.8707(6) 0.048(2) Uani 1 1 d . . . . .
H6X H 0.535551 0.496601 0.943234 0.057 Uiso 1 1 calc R U . . .
B7 B 0.6386(5) 0.48065(19) 0.8728(7) 0.048(2) Uani 1 1 d . . . . .
H7X H 0.674259 0.478976 0.946773 0.057 Uiso 1 1 calc R U . . .
B8 B 0.6608(5) 0.4959(2) 0.7560(7) 0.0452(18) Uani 1 1 d . . . . .
H8X H 0.711984 0.504148 0.750547 0.054 Uiso 1 1 calc R U . . .
B9 B 0.5907(4) 0.51598(17) 0.6841(6) 0.0387(17) Uani 1 1 d . . . . .
H9X H 0.595224 0.537195 0.630952 0.046 Uiso 1 1 calc R U . . .
B10 B 0.6084(5) 0.51952(16) 0.8188(5) 0.0374(17) Uani 1 1 d . . . . .
B11 B 0.7883(4) 0.66335(19) 1.2765(6) 0.0348(14) Uani 1 1 d . . . . .
H11X H 0.823957 0.660449 1.350031 0.042 Uiso 1 1 calc R U . . .
B12 B 0.7601(4) 0.62868(19) 1.1953(6) 0.0368(15) Uani 1 1 d . . . . .
H12X H 0.777756 0.602982 1.215359 0.044 Uiso 1 1 calc R U . . .
B13 B 0.7900(4) 0.69754(19) 1.1964(6) 0.0381(16) Uani 1 1 d . . . . .
H13X H 0.827568 0.717435 1.216430 0.046 Uiso 1 1 calc R U . . .
B14 B 0.7240(4) 0.6922(2) 1.2645(6) 0.0407(16) Uani 1 1 d . . . . .
H14X H 0.716269 0.708429 1.330628 0.049 Uiso 1 1 calc R U . . .
B15 B 0.7447(3) 0.64223(17) 1.0661(5) 0.0294(13) Uani 1 1 d . . . . .
H15X H 0.752342 0.625752 1.000464 0.035 Uiso 1 1 calc R U . . .
B16 B 0.7630(3) 0.68488(17) 1.0664(6) 0.0312(13) Uani 1 1 d . . . . .
H16X H 0.783006 0.696400 1.000319 0.037 Uiso 1 1 calc R U . . .
B17 B 0.7084(4) 0.70611(17) 1.1338(6) 0.0323(14) Uani 1 1 d . . . . .
H17X H 0.691292 0.731803 1.112367 0.039 Uiso 1 1 calc R U . . .
B18 B 0.6568(4) 0.6761(2) 1.1781(6) 0.0350(15) Uani 1 1 d . . . . .
H18X H 0.604954 0.681853 1.187711 0.042 Uiso 1 1 calc R U . . .
B19 B 0.6790(4) 0.63655(18) 1.1368(6) 0.0355(15) Uani 1 1 d . . . . .
H19X H 0.642005 0.616221 1.119409 0.043 Uiso 1 1 calc R U . . .
B20 B 0.6802(3) 0.67171(16) 1.0549(5) 0.0263(12) Uani 1 1 d . . . . .
S3 S 0.44416(8) 0.88052(3) 0.55345(11) 0.0310(3) Uani 1 1 d . . . . .
S4 S 0.34656(9) 0.82010(3) 0.21050(12) 0.0354(3) Uani 1 1 d . . . . .
O3 O 0.4801(2) 0.69682(10) 0.5808(3) 0.0291(8) Uani 1 1 d . . . . .
O4 O 0.5190(2) 0.71335(10) 0.7415(3) 0.0339(9) Uani 1 1 d . . . . .
H2O H 0.529271 0.693348 0.749804 0.051 Uiso 1 1 calc R U . . .
N5 N 0.4431(2) 0.81416(11) 0.5373(4) 0.0253(9) Uani 1 1 d . . . . .
N6 N 0.4003(2) 0.84707(11) 0.3903(4) 0.0266(9) Uani 1 1 d . . . . .
N7 N 0.3984(2) 0.78865(11) 0.3760(3) 0.0240(9) Uani 1 1 d . . . . .
N8 N 0.4438(3) 0.75800(12) 0.5180(4) 0.0288(10) Uani 1 1 d . . . . .
H2N H 0.436721 0.740522 0.477890 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5999(6) 0.8989(3) 0.8250(8) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.637905 0.918642 0.843919 0.093 Uiso 1 1 calc R U . . .
C11 C 0.5106(4) 0.8577(2) 0.8906(5) 0.0446(16) Uani 1 1 d . . . . .
H11 H 0.487002 0.848943 0.956924 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4291(3) 0.84305(13) 0.4886(4) 0.0244(10) Uani 1 1 d . . . . .
C13 C 0.3862(3) 0.81913(13) 0.3392(4) 0.0245(10) Uani 1 1 d . . . . .
C14 C 0.4286(3) 0.78754(13) 0.4773(5) 0.0260(10) Uani 1 1 d . . . . .
C15 C 0.4716(3) 0.75338(15) 0.6262(5) 0.0342(13) Uani 1 1 d . . . . .
H15A H 0.438990 0.759820 0.670212 0.041 Uiso 1 1 calc R U . . .
H15B H 0.510797 0.767649 0.644285 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4906(3) 0.71819(13) 0.6458(4) 0.0255(11) Uani 1 1 d . . . . .
C17 C 0.3527(4) 0.92439(19) 0.1052(6) 0.0492(18) Uani 1 1 d . . . . .
H17 H 0.390949 0.940695 0.079789 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2509(4) 0.91977(18) 0.1965(6) 0.0460(17) Uani 1 1 d . . . . .
H18 H 0.214503 0.932727 0.237239 0.055 Uiso 1 1 calc R U . . .
B21 B 0.5917(5) 0.8678(3) 0.9146(8) 0.061(3) Uani 1 1 d . . . . .
H21X H 0.623611 0.866237 0.992195 0.073 Uiso 1 1 calc R U . . .
B22 B 0.5312(6) 0.8980(2) 0.8846(7) 0.061(3) Uani 1 1 d . . . . .
H22X H 0.522384 0.916861 0.943282 0.073 Uiso 1 1 calc R U . . .
B23 B 0.6187(4) 0.8585(3) 0.7997(8) 0.053(2) Uani 1 1 d . . . . .
H23X H 0.670846 0.850528 0.801247 0.064 Uiso 1 1 calc R U . . .
B24 B 0.5636(4) 0.8326(3) 0.8433(7) 0.053(2) Uani 1 1 d . . . . .
H24X H 0.576961 0.807306 0.874388 0.064 Uiso 1 1 calc R U . . .
B25 B 0.5243(5) 0.9082(2) 0.7499(7) 0.049(2) Uani 1 1 d . . . . .
H25X H 0.511347 0.933359 0.717654 0.059 Uiso 1 1 calc R U . . .
B26 B 0.5811(4) 0.8830(2) 0.6996(7) 0.047(2) Uani 1 1 d . . . . .
H26X H 0.606707 0.891516 0.635211 0.056 Uiso 1 1 calc R U . . .
B27 B 0.5571(4) 0.8413(2) 0.7093(6) 0.0406(17) Uani 1 1 d . . . . .
H27X H 0.566241 0.822363 0.651000 0.049 Uiso 1 1 calc R U . . .
B28 B 0.4855(3) 0.84037(18) 0.7707(5) 0.0320(14) Uani 1 1 d . . . . .
H28X H 0.446860 0.820820 0.753499 0.038 Uiso 1 1 calc R U . . .
B29 B 0.4656(4) 0.88147(19) 0.7986(6) 0.0410(17) Uani 1 1 d . . . . .
H29X H 0.413592 0.889125 0.800684 0.049 Uiso 1 1 calc R U . . .
B30 B 0.4956(4) 0.87205(16) 0.6806(6) 0.0318(14) Uani 1 1 d . . . . .
B31 B 0.2780(5) 0.9402(2) 0.0981(7) 0.051(2) Uani 1 1 d . . . . .
H31X H 0.263503 0.965738 0.070404 0.062 Uiso 1 1 calc R U . . .
B32 B 0.3288(5) 0.93344(19) 0.2188(7) 0.0436(18) Uani 1 1 d . . . . .
H32X H 0.347381 0.954434 0.271059 0.052 Uiso 1 1 calc R U . . .
B33 B 0.2928(6) 0.9090(3) 0.0114(7) 0.061(3) Uani 1 1 d . . . . .
H33X H 0.288852 0.913543 -0.073622 0.073 Uiso 1 1 calc R U . . .
B34 B 0.2232(5) 0.9065(2) 0.0743(8) 0.053(2) Uani 1 1 d . . . . .
H34X H 0.171851 0.909591 0.032115 0.064 Uiso 1 1 calc R U . . .
B35 B 0.3782(4) 0.89837(18) 0.2059(6) 0.0386(16) Uani 1 1 d . . . . .
H35X H 0.429932 0.896169 0.247323 0.046 Uiso 1 1 calc R U . . .
B36 B 0.3540(5) 0.8828(2) 0.0786(6) 0.0458(19) Uani 1 1 d . . . . .
H36X H 0.390253 0.870126 0.036953 0.055 Uiso 1 1 calc R U . . .
B37 B 0.2711(5) 0.8707(2) 0.0616(6) 0.0445(19) Uani 1 1 d . . . . .
H37X H 0.251689 0.849778 0.009819 0.053 Uiso 1 1 calc R U . . .
B38 B 0.2424(4) 0.87874(18) 0.1803(6) 0.0397(16) Uani 1 1 d . . . . .
H38X H 0.203346 0.863342 0.207215 0.048 Uiso 1 1 calc R U . . .
B39 B 0.3076(4) 0.89534(16) 0.2706(5) 0.0340(15) Uani 1 1 d . . . . .
H39X H 0.311428 0.890999 0.355738 0.041 Uiso 1 1 calc R U . . .
B40 B 0.3243(4) 0.86418(15) 0.1827(5) 0.0293(13) Uani 1 1 d . . . . .
S5 S 0.19487(9) 0.59891(4) -0.04420(13) 0.0375(4) Uani 1 1 d . . . . .
S6 S 0.31632(14) 0.53291(4) 0.27266(14) 0.0606(7) Uani 1 1 d . . . . .
O5 O 0.3802(3) 0.70440(11) 0.3756(3) 0.0379(10) Uani 1 1 d . . . . .
O6 O 0.3527(3) 0.74022(10) 0.2462(4) 0.0437(12) Uani 1 1 d . . . . .
H3O H 0.365691 0.754260 0.292122 0.066 Uiso 1 1 calc R U . . .
N9 N 0.2661(3) 0.62877(12) 0.1203(4) 0.0321(11) Uani 1 1 d . . . . .
N10 N 0.2536(3) 0.57053(13) 0.1201(4) 0.0392(13) Uani 1 1 d . . . . .
N11 N 0.3194(3) 0.59644(12) 0.2624(4) 0.0376(12) Uani 1 1 d . . . . .
N12 N 0.3274(3) 0.65264(12) 0.2626(4) 0.0370(12) Uani 1 1 d . . . . .
H3N H 0.347794 0.651010 0.326725 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2061(4) 0.69708(17) -0.1961(6) 0.0395(14) Uani 1 1 d . . . . .
H19 H 0.243546 0.710357 -0.233880 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1108(3) 0.70069(17) -0.0863(5) 0.0383(14) Uani 1 1 d . . . . .
H20 H 0.079397 0.716806 -0.044856 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2429(3) 0.60074(15) 0.0787(5) 0.0311(12) Uani 1 1 d . . . . .
C22 C 0.2930(4) 0.57024(15) 0.2112(5) 0.0366(14) Uani 1 1 d . . . . .
C23 C 0.3038(3) 0.62569(14) 0.2150(5) 0.0312(12) Uani 1 1 d . . . . .
C24 C 0.3214(4) 0.68492(14) 0.2149(5) 0.0403(16) Uani 1 1 d . . . . .
H24A H 0.274391 0.690534 0.194524 0.048 Uiso 1 1 calc R U . . .
H24B H 0.342011 0.684668 0.151676 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3543(3) 0.71051(14) 0.2884(5) 0.0312(12) Uani 1 1 d . . . . .
B41 B 0.1317(4) 0.71557(19) -0.1981(6) 0.0401(17) Uani 1 1 d . . . . .
H41X H 0.117169 0.740153 -0.233681 0.048 Uiso 1 1 calc R U . . .
B42 B 0.1901(4) 0.71179(18) -0.0816(6) 0.0385(16) Uani 1 1 d . . . . .
H42X H 0.213758 0.734044 -0.040648 0.046 Uiso 1 1 calc R U . . .
B43 B 0.1387(4) 0.6803(2) -0.2743(6) 0.0411(17) Uani 1 1 d . . . . .
H43X H 0.129311 0.681404 -0.360772 0.049 Uiso 1 1 calc R U . . .
B44 B 0.0746(4) 0.6829(2) -0.2005(7) 0.0428(17) Uani 1 1 d . . . . .
H44X H 0.021920 0.685758 -0.237375 0.051 Uiso 1 1 calc R U . . .
B45 B 0.2334(4) 0.67453(17) -0.0869(6) 0.0355(15) Uani 1 1 d . . . . .
H45X H 0.286325 0.671832 -0.051182 0.043 Uiso 1 1 calc R U . . .
B46 B 0.2017(4) 0.65510(19) -0.2049(6) 0.0376(16) Uani 1 1 d . . . . .
H46X H 0.233857 0.639570 -0.246680 0.045 Uiso 1 1 calc R U . . .
B47 B 0.1186(4) 0.6453(2) -0.2038(6) 0.0390(16) Uani 1 1 d . . . . .
H47X H 0.095541 0.622750 -0.243888 0.047 Uiso 1 1 calc R U . . .
B48 B 0.0973(4) 0.65967(19) -0.0851(6) 0.0355(15) Uani 1 1 d . . . . .
H48X H 0.058992 0.647476 -0.046310 0.043 Uiso 1 1 calc R U . . .
B49 B 0.1692(4) 0.67722(17) -0.0124(6) 0.0337(14) Uani 1 1 d . . . . .
H49X H 0.178675 0.676411 0.074157 0.040 Uiso 1 1 calc R U . . .
B50 B 0.1758(4) 0.64207(16) -0.0883(5) 0.0315(13) Uani 1 1 d . . . . .
C26 C 0.2129(9) 0.4712(4) -0.0015(13) 0.065(3) Uiso 0.605(9) 1 d D . P A 1
H26 H 0.188254 0.474166 -0.083674 0.077 Uiso 0.605(9) 1 calc R U P A 1
C27 C 0.2927(8) 0.4312(4) 0.1502(12) 0.070(3) Uiso 0.605(9) 1 d D . P A 1
H27 H 0.322746 0.408382 0.170616 0.084 Uiso 0.605(9) 1 calc R U P A 1
B51 B 0.2245(8) 0.4315(4) 0.0538(13) 0.060(3) Uiso 0.605(9) 1 d D . P A 1
H51X H 0.208950 0.408711 0.008151 0.071 Uiso 0.605(9) 1 calc R U P A 1
B52 B 0.2882(8) 0.4547(3) 0.0339(10) 0.043(3) Uiso 0.605(9) 1 d D . P A 1
H52X H 0.317643 0.447152 -0.026857 0.052 Uiso 0.605(9) 1 calc R U P A 1
B53 B 0.1737(8) 0.4597(4) 0.0940(15) 0.060(4) Uiso 0.605(9) 1 d D . P A 1
H53X H 0.119362 0.455371 0.076507 0.071 Uiso 0.605(9) 1 calc R U P A 1
B54 B 0.2191(9) 0.4360(4) 0.1822(13) 0.056(3) Uiso 0.605(9) 1 d D . P A 1
H54X H 0.197170 0.415514 0.222695 0.067 Uiso 0.605(9) 1 calc R U P A 1
B55 B 0.2752(8) 0.4968(3) 0.0522(10) 0.041(2) Uiso 0.605(9) 1 d D . P A 1
H55X H 0.294100 0.517252 0.007574 0.049 Uiso 0.605(9) 1 calc R U P A 1
B56 B 0.2024(8) 0.5006(4) 0.0885(14) 0.054(3) Uiso 0.605(9) 1 d D . P A 1
H56X H 0.171773 0.523162 0.067632 0.065 Uiso 0.605(9) 1 calc R U P A 1
B57 B 0.2063(10) 0.4771(5) 0.2156(16) 0.065(4) Uiso 0.605(9) 1 d D . P A 1
H57X H 0.177507 0.484419 0.277571 0.078 Uiso 0.605(9) 1 calc R U P A 1
B58 B 0.2813(7) 0.4605(3) 0.2466(8) 0.031(2) Uiso 0.605(9) 1 d D . P A 1
H58X H 0.303553 0.457394 0.329776 0.038 Uiso 0.605(9) 1 calc R U P A 1
B59 B 0.3282(8) 0.4712(4) 0.1458(14) 0.059(3) Uiso 0.605(9) 1 d D . P A 1
H59X H 0.382869 0.474477 0.160534 0.071 Uiso 0.605(9) 1 calc R U P A 1
B60 B 0.2730(6) 0.4998(3) 0.1889(10) 0.0365(18) Uiso 0.605(9) 1 d D . P A 1
C26F C 0.1857(11) 0.4684(5) 0.0387(18) 0.065(3) Uiso 0.395(9) 1 d D . P A 2
H26F H 0.144417 0.470522 -0.027931 0.077 Uiso 0.395(9) 1 calc R U P A 2
C27F C 0.3035(10) 0.4323(5) 0.1273(17) 0.070(3) Uiso 0.395(9) 1 d D . P A 2
H27F H 0.339593 0.412088 0.120149 0.084 Uiso 0.395(9) 1 calc R U P A 2
B51F B 0.2147(10) 0.4293(5) 0.0825(18) 0.060(3) Uiso 0.395(9) 1 d D . P A 2
H51Y H 0.191006 0.406346 0.046513 0.071 Uiso 0.395(9) 1 calc R U P A 2
B52F B 0.2620(11) 0.4558(4) 0.0307(13) 0.043(3) Uiso 0.395(9) 1 d D . P A 2
H52Y H 0.272881 0.449671 -0.048091 0.052 Uiso 0.395(9) 1 calc R U P A 2
B53F B 0.1778(10) 0.4536(5) 0.157(2) 0.060(4) Uiso 0.395(9) 1 d D . P A 2
H53Y H 0.128677 0.446524 0.176296 0.071 Uiso 0.395(9) 1 calc R U P A 2
B54F B 0.2477(13) 0.4323(5) 0.2050(16) 0.056(3) Uiso 0.395(9) 1 d D . P A 2
H54Y H 0.246361 0.409501 0.252753 0.067 Uiso 0.395(9) 1 calc R U P A 2
B55F B 0.2474(11) 0.4968(4) 0.0586(14) 0.041(2) Uiso 0.395(9) 1 d D . P A 2
H55Y H 0.247189 0.518660 0.006113 0.049 Uiso 0.395(9) 1 calc R U P A 2
B56F B 0.1937(10) 0.4968(5) 0.136(2) 0.054(3) Uiso 0.395(9) 1 d D . P A 2
H56Y H 0.158088 0.517640 0.137819 0.065 Uiso 0.395(9) 1 calc R U P A 2
B57F B 0.2365(14) 0.4717(6) 0.2544(18) 0.065(4) Uiso 0.395(9) 1 d D . P A 2
H57Y H 0.227169 0.476727 0.334743 0.078 Uiso 0.395(9) 1 calc R U P A 2
B58F B 0.3095(9) 0.4595(4) 0.2364(12) 0.031(2) Uiso 0.395(9) 1 d D . P A 2
H58Y H 0.348424 0.456592 0.306095 0.038 Uiso 0.395(9) 1 calc R U P A 2
B59F B 0.3241(10) 0.4743(5) 0.1124(19) 0.059(3) Uiso 0.395(9) 1 d D . P A 2
H59Y H 0.373564 0.481047 0.094045 0.071 Uiso 0.395(9) 1 calc R U P A 2
B60F B 0.2832(9) 0.4987(4) 0.1897(13) 0.0365(18) Uiso 0.395(9) 1 d D . P A 2
Cl1 Cl 0.30288(19) 0.72232(6) 0.5893(4) 0.0786(14) Uani 0.858(8) 1 d D . P B 1
Cl2 Cl 0.2642(4) 0.65709(17) 0.5189(6) 0.062(2) Uani 0.858(8) 1 d D . P B 1
Cl3 Cl 0.36212(13) 0.66656(9) 0.70057(19) 0.0597(10) Uani 0.858(8) 1 d D . P B
1
C28 C 0.3287(5) 0.6818(2) 0.5768(7) 0.0405(18) Uani 0.858(8) 1 d D . P B 1
H28 H 0.363890 0.681713 0.532484 0.049 Uiso 0.858(8) 1 calc R U P B 1
Cl1F Cl 0.2866(10) 0.7255(5) 0.5206(19) 0.072(6) Uiso 0.142(8) 1 d D . P B 2
Cl2F Cl 0.2637(13) 0.6553(5) 0.5260(19) 0.021(4) Uiso 0.142(8) 1 d D . P B 2
Cl3F Cl 0.3499(7) 0.6883(5) 0.6887(11) 0.052(4) Uiso 0.142(8) 1 d D . P B 2
C28F C 0.321(2) 0.6871(7) 0.552(2) 0.0405(18) Uani 0.142(8) 1 d D . P B 2
H28F H 0.359130 0.683306 0.514278 0.049 Uiso 0.142(8) 1 calc R U P B 2
Cl4 Cl 0.49248(14) 0.65062(6) 0.2648(2) 0.0613(9) Uani 0.913(7) 1 d D . P C 1
Cl5 Cl 0.58957(14) 0.65076(8) 0.4463(2) 0.0704(9) Uani 0.913(7) 1 d D . P C 1
Cl6 Cl 0.54392(18) 0.71277(5) 0.3530(3) 0.0636(9) Uani 0.913(7) 1 d D . P C 1
C29 C 0.5221(5) 0.6721(2) 0.3789(7) 0.0447(19) Uani 0.913(7) 1 d D . P C 1
H29 H 0.486723 0.672834 0.422721 0.054 Uiso 0.913(7) 1 calc R U P C 1
Cl4F Cl 0.5350(17) 0.6411(7) 0.323(3) 0.074(9) Uiso 0.087(7) 1 d D . P C 2
Cl5F Cl 0.613(3) 0.6791(15) 0.468(4) 0.15(2) Uiso 0.087(7) 1 d D . P C 2
Cl6F Cl 0.5228(15) 0.7109(7) 0.303(3) 0.059(8) Uiso 0.087(7) 1 d D . P C 2
C29F C 0.535(3) 0.6783(9) 0.392(3) 0.0447(19) Uani 0.087(7) 1 d D . P C 2
H29F H 0.500048 0.678121 0.437003 0.054 Uiso 0.087(7) 1 calc R U P C 2
Cl7 Cl 0.7841(7) 0.5470(4) 1.0632(14) 0.086(2) Uiso 0.273(10) 1 d D . P D 1
Cl8 Cl 0.9111(9) 0.5149(5) 1.0954(17) 0.110(4) Uiso 0.273(10) 1 d D . P D 1
Cl9 Cl 0.8483(6) 0.5357(3) 1.2641(10) 0.078(4) Uiso 0.273(10) 1 d D . P D 1
C30 C 0.8613(12) 0.5448(7) 1.1364(17) 0.065(9) Uiso 0.273(10) 1 d D . P D 1
H30 H 0.883337 0.566820 1.135855 0.079 Uiso 0.273(10) 1 calc R U P D 1
Cl7F Cl 0.7953(6) 0.5416(3) 0.9943(10) 0.086(2) Uiso 0.320(9) 1 d D . P E 2
Cl8F Cl 0.8979(7) 0.5134(3) 1.1475(11) 0.104(4) Uiso 0.320(9) 1 d D . P E 2
Cl9F Cl 0.8720(6) 0.4925(3) 0.9299(9) 0.100(4) Uiso 0.320(9) 1 d D . P E 2
C30F C 0.8747(14) 0.5265(8) 1.0192(18) 0.12(2) Uiso 0.320(9) 1 d D . P E 2
H30F H 0.906091 0.543643 1.002144 0.149 Uiso 0.320(9) 1 calc R U P E 2
Cl7G Cl 0.8289(11) 0.5086(6) 0.9410(16) 0.142(8) Uiso 0.248(9) 1 d D . P F 3
Cl8G Cl 0.9365(9) 0.5061(5) 1.1036(15) 0.110(4) Uiso 0.248(9) 1 d D . P F 3
Cl9G Cl 0.8186(18) 0.5419(9) 1.129(3) 0.207(14) Uiso 0.248(9) 1 d D . P F 3
C30G C 0.8731(14) 0.5312(8) 1.040(2) 0.079(15) Uiso 0.248(9) 1 d D . P F 3
H30G H 0.891553 0.551580 1.012634 0.094 Uiso 0.248(9) 1 calc R U P F 3
Cl7H Cl 0.7837(12) 0.5462(7) 1.022(3) 0.086(2) Uiso 0.158(11) 1 d D . P G 4
Cl8H Cl 0.8623(13) 0.5308(6) 1.211(2) 0.101(9) Uiso 0.158(11) 1 d D . P G 4
Cl9H Cl 0.9004(15) 0.5084(8) 1.022(3) 0.126(12) Uiso 0.158(11) 1 d D . P G 4
C30H C 0.8628(17) 0.5411(10) 1.082(3) 0.08(2) Uiso 0.158(11) 1 d D . P G 4
H30H H 0.888047 0.561999 1.078537 0.098 Uiso 0.158(11) 1 calc R U P G 4
Cl10 Cl 0.5515(13) 1.0032(5) 0.3351(18) 0.173(4) Uiso 0.342(6) 1 d D . P H 1
Cl11 Cl 0.5138(6) 0.9379(3) 0.3401(10) 0.1103(16) Uiso 0.342(6) 1 d D . P H 1
Cl12 Cl 0.5399(13) 0.9723(6) 0.5366(15) 0.203(10) Uiso 0.342(6) 1 d D . P H 1
C31 C 0.5554(16) 0.9690(6) 0.4115(17) 0.078(9) Uiso 0.342(6) 1 d D . P H 1
H31 H 0.602527 0.962099 0.419815 0.094 Uiso 0.342(6) 1 calc R U P H 1
Cl60 Cl 0.5313(6) 1.0030(3) 0.3749(10) 0.173(4) Uiso 0.658(6) 1 d D . P H 2
Cl62 Cl 0.5324(5) 0.9522(3) 0.2134(8) 0.162(3) Uiso 0.658(6) 1 d D . P H 2
Cl61 Cl 0.5198(3) 0.93454(16) 0.4199(6) 0.1103(16) Uiso 0.658(6) 1 d D . P H 2
C31F C 0.5561(14) 0.9634(5) 0.3408(15) 0.138(10) Uiso 0.658(6) 1 d D . P H 2
H31F H 0.605017 0.961787 0.358339 0.165 Uiso 0.658(6) 1 calc R U P H 2
Cl13 Cl 0.3854(8) 0.7833(4) 0.9542(12) 0.189(6) Uiso 0.511(10) 1 d D . P I 1
Cl14 Cl 0.4278(8) 0.7140(3) 0.9990(12) 0.170(5) Uiso 0.511(10) 1 d D . P I 1
Cl15 Cl 0.5161(7) 0.7623(4) 1.0554(12) 0.179(6) Uiso 0.511(10) 1 d D . P I 1
C32 C 0.4277(8) 0.7554(4) 1.0384(14) 0.059(4) Uiso 0.511(10) 1 d D . P I 1
H32 H 0.412416 0.756865 1.106819 0.071 Uiso 0.511(10) 1 calc R U P I 1
Cl63 Cl 0.3786(10) 0.7343(6) 0.9235(19) 0.209(11) Uiso 0.349(11) 1 d D . P J 2
Cl64 Cl 0.4811(8) 0.7274(5) 1.0969(12) 0.130(5) Uiso 0.349(11) 1 d D . P J 2
Cl65 Cl 0.4519(16) 0.7871(5) 0.987(2) 0.238(13) Uiso 0.349(11) 1 d D . P J 2
C32F C 0.4623(9) 0.7415(5) 0.9672(13) 0.040 Uiso 0.349(11) 1 d D U P J 2
H32F H 0.493407 0.734936 0.919681 0.048 Uiso 0.349(11) 1 calc R U P J 2
Cl73 Cl 0.4096(11) 0.7584(6) 0.9057(17) 0.088(8) Uiso 0.139(10) 1 d D . P K 3
Cl74 Cl 0.4982(11) 0.7789(5) 1.0634(16) 0.075(7) Uiso 0.139(10) 1 d D . P K 3
Cl75 Cl 0.4623(13) 0.7149(6) 1.071(2) 0.082(7) Uiso 0.139(10) 1 d D . P K 3
C32G C 0.4846(15) 0.7444(7) 0.979(2) 0.040 Uiso 0.139(10) 1 d D U P K 3
H32G H 0.520708 0.738080 0.939788 0.048 Uiso 0.139(10) 1 calc R U P K 3
Cl16 Cl 0.4340(6) 0.6468(3) 0.9717(11) 0.095(4) Uiso 0.368(11) 1 d D . P L 1
Cl17 Cl 0.4486(4) 0.5836(2) 0.8720(6) 0.060(2) Uiso 0.368(11) 1 d D . P L 1
Cl18 Cl 0.4029(5) 0.5889(3) 1.0718(8) 0.0783(18) Uiso 0.368(11) 1 d D . P L 1
C33 C 0.4028(14) 0.6075(5) 0.9492(15) 0.058(9) Uiso 0.368(11) 1 d D . P L 1
H33 H 0.356357 0.609178 0.912827 0.069 Uiso 0.368(11) 1 calc R U P L 1
Cl66 Cl 0.4800(8) 0.6312(4) 1.0285(12) 0.139(5) Uiso 0.381(8) 1 d D . P M 2
Cl67 Cl 0.4013(6) 0.6146(3) 0.8424(9) 0.119(4) Uiso 0.381(8) 1 d D . P M 2
Cl68 Cl 0.3972(5) 0.5717(3) 1.0243(8) 0.0783(18) Uiso 0.381(8) 1 d D . P M 2
C33F C 0.4447(15) 0.5978(7) 0.9576(18) 0.129(16) Uiso 0.381(8) 1 d D . P M 2
H33F H 0.481382 0.584227 0.938423 0.154 Uiso 0.381(8) 1 calc R U P M 2
Cl86 Cl 0.3901(5) 0.5767(3) 1.0440(9) 0.045(3) Uiso 0.249(13) 1 d D . P N 3
Cl87 Cl 0.4355(6) 0.5944(4) 0.8523(9) 0.064(3) Uiso 0.249(13) 1 d D . P N 3
Cl88 Cl 0.4263(8) 0.6413(4) 1.0026(13) 0.081(4) Uiso 0.249(13) 1 d D . P N 3
C33G C 0.3906(15) 0.6044(5) 0.9481(16) 0.046(10) Uiso 0.249(13) 1 d D . P N 3
H33G H 0.344200 0.608962 0.915432 0.055 Uiso 0.249(13) 1 calc R U P N 3
O7 O 0.6179(7) 0.7594(3) 0.6203(11) 0.055(4) Uiso 0.50(2) 1 d D . P O 1
C34 C 0.6682(11) 0.7104(5) 0.6487(19) 0.060(5) Uiso 0.50(2) 1 d D . P O 1
H34A H 0.698491 0.699461 0.703551 0.090 Uiso 0.50(2) 1 calc R U P O 1
H34B H 0.627036 0.697895 0.634516 0.090 Uiso 0.50(2) 1 calc R U P O 1
H34C H 0.688124 0.711556 0.585801 0.090 Uiso 0.50(2) 1 calc R U P O 1
C35 C 0.6545(8) 0.7437(4) 0.6816(14) 0.041(4) Uiso 0.50(2) 1 d D . P O 1
C36 C 0.6829(13) 0.7553(6) 0.789(2) 0.073(6) Uiso 0.50(2) 1 d D . P O 1
H36A H 0.711542 0.738084 0.824797 0.110 Uiso 0.50(2) 1 calc R U P O 1
H36B H 0.708500 0.775481 0.785048 0.110 Uiso 0.50(2) 1 calc R U P O 1
H36C H 0.647110 0.759797 0.828357 0.110 Uiso 0.50(2) 1 calc R U P O 1
O7F O 0.6437(8) 0.7684(4) 0.6698(14) 0.072(5) Uiso 0.50(2) 1 d D . P O 2
C34F C 0.6796(16) 0.7153(6) 0.689(3) 0.091(9) Uiso 0.50(2) 1 d D . P O 2
H34D H 0.705398 0.701983 0.743424 0.136 Uiso 0.50(2) 1 calc R U P O 2
H34E H 0.635684 0.705584 0.670206 0.136 Uiso 0.50(2) 1 calc R U P O 2
H34F H 0.701591 0.715621 0.628022 0.136 Uiso 0.50(2) 1 calc R U P O 2
C35F C 0.6736(11) 0.7489(5) 0.726(2) 0.063(5) Uiso 0.50(2) 1 d D . P O 2
C36F C 0.704(2) 0.7531(9) 0.841(3) 0.122(12) Uiso 0.50(2) 1 d D . P O 2
H36D H 0.725537 0.732594 0.866917 0.184 Uiso 0.50(2) 1 calc R U P O 2
H36E H 0.735830 0.771134 0.848160 0.184 Uiso 0.50(2) 1 calc R U P O 2
H36F H 0.668779 0.758318 0.881124 0.184 Uiso 0.50(2) 1 calc R U P O 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
S1 C3 1.758(6) . ?
S1 B10 1.873(7) . ?
S2 C4 1.755(6) . ?
S2 B20 1.857(7) . ?
O1 C7 1.212(7) . ?
O2 C7 1.314(7) . ?
N1 C3 1.325(8) . ?
N1 C5 1.352(7) . ?
N2 C4 1.322(7) . ?
N2 C3 1.329(8) . ?
N3 C4 1.331(7) . ?
N3 C5 1.360(7) . ?
N4 C5 1.339(7) . ?
N4 C6 1.435(8) . ?
C1 B6 1.661(12) . ?
C1 B2 1.685(11) . ?
C1 B3 1.693(12) . ?
C1 B1 1.710(11) . ?
C1 B5 1.713(11) . ?
C2 B1 1.676(11) . ?
C2 B2 1.687(13) . ?
C2 B8 1.703(12) . ?
C2 B4 1.709(14) . ?
C2 B9 1.714(10) . ?
C6 C7 1.498(9) . ?
C8 B13 1.682(11) . ?
C8 B16 1.689(9) . ?
C8 B11 1.695(10) . ?
C8 B12 1.702(10) . ?
C8 B15 1.724(10) . ?
C9 B12 1.685(11) . ?
C9 B19 1.693(10) . ?
C9 B11 1.695(10) . ?
C9 B18 1.707(10) . ?
C9 B14 1.709(11) . ?
B1 B4 1.756(14) . ?
B1 B3 1.757(12) . ?
B1 B2 1.799(11) . ?
B2 B9 1.748(12) . ?
B2 B5 1.756(12) . ?
B3 B7 1.744(13) . ?
B3 B4 1.748(15) . ?
B3 B6 1.766(12) . ?
B4 B7 1.760(13) . ?
B4 B8 1.767(12) . ?
B5 B9 1.732(13) . ?
B5 B10 1.740(13) . ?
B5 B6 1.751(11) . ?
B6 B7 1.756(15) . ?
B6 B10 1.781(13) . ?
B7 B8 1.778(13) . ?
B7 B10 1.796(10) . ?
B8 B10 1.746(11) . ?
B8 B9 1.787(13) . ?
B9 B10 1.750(10) . ?
B11 B13 1.742(11) . ?
B11 B14 1.756(12) . ?
B11 B12 1.801(11) . ?
B12 B19 1.754(11) . ?
B12 B15 1.760(10) . ?
B13 B14 1.757(12) . ?
B13 B16 1.780(11) . ?
B13 B17 1.782(11) . ?
B14 B18 1.766(11) . ?
B14 B17 1.782(11) . ?
B15 B16 1.769(10) . ?
B15 B20 1.775(9) . ?
B15 B19 1.776(10) . ?
B16 B17 1.764(11) . ?
B16 B20 1.772(9) . ?
B17 B18 1.774(11) . ?
B17 B20 1.776(9) . ?
B18 B20 1.767(10) . ?
B18 B19 1.776(11) . ?
B19 B20 1.786(9) . ?
S3 C12 1.743(5) . ?
S3 B30 1.857(7) . ?
S4 C13 1.751(6) . ?
S4 B40 1.865(6) . ?
O3 C16 1.210(7) . ?
O4 C16 1.309(7) . ?
N5 C14 1.340(7) . ?
N5 C12 1.342(7) . ?
N6 C13 1.323(7) . ?
N6 C12 1.338(7) . ?
N7 C13 1.335(7) . ?
N7 C14 1.372(7) . ?
N8 C14 1.327(7) . ?
N8 C15 1.453(7) . ?
C10 B22 1.724(19) . ?
C10 B23 1.725(17) . ?
C10 B25 1.744(15) . ?
C10 B26 1.750(14) . ?
C10 B21 1.750(15) . ?
C11 B24 1.685(14) . ?
C11 B22 1.692(13) . ?
C11 B29 1.697(11) . ?
C11 B21 1.700(13) . ?
C11 B28 1.723(10) . ?
C15 C16 1.490(8) . ?
C17 B31 1.657(13) . ?
C17 B32 1.683(12) . ?
C17 B35 1.705(11) . ?
C17 B33 1.712(15) . ?
C17 B36 1.720(12) . ?
C18 B32 1.679(13) . ?
C18 B38 1.682(10) . ?
C18 B34 1.698(12) . ?
C18 B31 1.702(13) . ?
C18 B39 1.709(10) . ?
B21 B23 1.730(16) . ?
B21 B22 1.746(16) . ?
B21 B24 1.751(16) . ?
B22 B29 1.748(12) . ?
B22 B25 1.797(13) . ?
B23 B24 1.712(14) . ?
B23 B26 1.724(12) . ?
B23 B27 1.736(13) . ?
B24 B28 1.761(11) . ?
B24 B27 1.774(12) . ?
B25 B26 1.761(15) . ?
B25 B30 1.773(10) . ?
B25 B29 1.815(13) . ?
B26 B27 1.770(12) . ?
B26 B30 1.795(11) . ?
B27 B30 1.774(11) . ?
B27 B28 1.793(10) . ?
B28 B29 1.768(11) . ?
B28 B30 1.780(10) . ?
B29 B30 1.799(11) . ?
B31 B33 1.761(15) . ?
B31 B34 1.767(14) . ?
B31 B32 1.772(12) . ?
B32 B39 1.770(11) . ?
B32 B35 1.771(11) . ?
B33 B36 1.769(14) . ?
B33 B37 1.769(13) . ?
B33 B34 1.769(17) . ?
B34 B37 1.777(13) . ?
B34 B38 1.781(12) . ?
B35 B40 1.771(10) . ?
B35 B36 1.777(12) . ?
B35 B39 1.803(11) . ?
B36 B40 1.755(10) . ?
B36 B37 1.757(14) . ?
B37 B38 1.781(12) . ?
B37 B40 1.796(10) . ?
B38 B39 1.773(12) . ?
B38 B40 1.783(11) . ?
B39 B40 1.780(10) . ?
S5 C21 1.750(6) . ?
S5 B50 1.864(7) . ?
S6 C22 1.745(6) . ?
S6 B60F 1.825(16) . ?
S6 B60 1.867(12) . ?
O5 C25 1.206(7) . ?
O6 C25 1.323(7) . ?
N9 C21 1.316(7) . ?
N9 C23 1.359(8) . ?
N10 C22 1.331(8) . ?
N10 C21 1.343(8) . ?
N11 C22 1.325(8) . ?
N11 C23 1.352(8) . ?
N12 C23 1.311(8) . ?
N12 C24 1.446(8) . ?
C19 B42 1.697(10) . ?
C19 B41 1.704(11) . ?
C19 B46 1.707(10) . ?
C19 B45 1.714(11) . ?
C19 B43 1.726(12) . ?
C20 B48 1.686(11) . ?
C20 B42 1.687(11) . ?
C20 B41 1.703(10) . ?
C20 B49 1.708(10) . ?
C20 B44 1.719(11) . ?
C24 C25 1.500(8) . ?
B41 B43 1.763(11) . ?
B41 B44 1.769(13) . ?
B41 B42 1.791(12) . ?
B42 B49 1.759(11) . ?
B42 B45 1.762(10) . ?
B43 B44 1.763(12) . ?
B43 B47 1.778(12) . ?
B43 B46 1.781(11) . ?
B44 B47 1.779(11) . ?
B44 B48 1.780(11) . ?
B45 B46 1.764(11) . ?
B45 B50 1.771(10) . ?
B45 B49 1.772(10) . ?
B46 B47 1.759(12) . ?
B46 B50 1.779(11) . ?
B47 B50 1.766(11) . ?
B47 B48 1.783(11) . ?
B48 B50 1.775(10) . ?
B48 B49 1.776(11) . ?
B49 B50 1.755(10) . ?
C26 B53 1.66(2) . ?
C26 B52 1.68(2) . ?
C26 B55 1.71(2) . ?
C26 B56 1.72(2) . ?
C26 B51 1.76(2) . ?
C27 B54 1.65(2) . ?
C27 B51 1.73(2) . ?
C27 B58 1.778(18) . ?
C27 B59 1.78(2) . ?
C27 B52 1.788(19) . ?
B51 B52 1.67(2) . ?
B51 B53 1.69(2) . ?
B51 B54 1.71(2) . ?
B52 B59 1.70(2) . ?
B52 B55 1.748(17) . ?
B53 B54 1.67(3) . ?
B53 B56 1.77(2) . ?
B53 B57 1.77(3) . ?
B54 B58 1.73(2) . ?
B54 B57 1.75(2) . ?
B55 B56 1.65(2) . ?
B55 B60 1.804(16) . ?
B55 B59 1.83(2) . ?
B56 B60 1.797(19) . ?
B56 B57 1.91(3) . ?
B57 B58 1.67(2) . ?
B57 B60 1.74(2) . ?
B58 B60 1.758(15) . ?
B58 B59 1.81(2) . ?
B59 B60 1.780(18) . ?
C26F B52F 1.67(3) . ?
C26F B53F 1.69(3) . ?
C26F B55F 1.71(3) . ?
C26F B56F 1.71(3) . ?
C26F B51F 1.75(2) . ?
C27F B54F 1.65(3) . ?
C27F B52F 1.70(2) . ?
C27F B59F 1.77(2) . ?
C27F B58F 1.79(2) . ?
C27F B51F 1.83(2) . ?
B51F B54F 1.64(3) . ?
B51F B53F 1.66(3) . ?
B51F B52F 1.67(3) . ?
B52F B59F 1.70(2) . ?
B52F B55F 1.74(2) . ?
B53F B54F 1.71(3) . ?
B53F B57F 1.77(3) . ?
B53F B56F 1.81(3) . ?
B54F B58F 1.68(2) . ?
B54F B57F 1.75(3) . ?
B55F B56F 1.62(3) . ?
B55F B60F 1.76(2) . ?
B55F B59F 1.86(3) . ?
B56F B60F 1.87(2) . ?
B56F B57F 1.94(3) . ?
B57F B58F 1.64(3) . ?
B57F B60F 1.76(2) . ?
B58F B60F 1.758(19) . ?
B58F B59F 1.80(2) . ?
B59F B60F 1.73(2) . ?
Cl1 C28 1.742(8) . ?
Cl2 C28 1.737(9) . ?
Cl3 C28 1.768(9) . ?
Cl1F C28F 1.73(2) . ?
Cl2F C28F 1.75(2) . ?
Cl3F C28F 1.79(2) . ?
Cl4 C29 1.752(9) . ?
Cl5 C29 1.751(10) . ?
Cl6 C29 1.755(8) . ?
Cl4F C29F 1.76(3) . ?
Cl5F C29F 1.75(3) . ?
Cl6F C29F 1.76(3) . ?
Cl7 C30 1.72(2) . ?
Cl8 C30 1.73(2) . ?
Cl9 C30 1.78(2) . ?
Cl7F C30F 1.73(2) . ?
Cl8F C30F 1.75(2) . ?
Cl9F C30F 1.80(2) . ?
Cl7G C30G 1.73(2) . ?
Cl8G C30G 1.76(2) . ?
Cl9G C30G 1.79(2) . ?
Cl7H C30H 1.71(2) . ?
Cl8H C30H 1.74(2) . ?
Cl9H C30H 1.79(2) . ?
Cl10 C31 1.70(2) . ?
Cl11 C31 1.72(2) . ?
Cl12 C31 1.73(2) . ?
Cl60 C31F 1.765(19) . ?
Cl62 C31F 1.722(19) . ?
Cl61 C31F 1.803(19) . ?
Cl13 C32 1.715(17) . ?
Cl14 C32 1.757(16) . ?
Cl15 C32 1.820(17) . ?
Cl63 C32F 1.753(19) . ?
Cl64 C32F 1.776(17) . ?
Cl65 C32F 1.882(19) . ?
Cl73 C32G 1.78(2) . ?
Cl74 C32G 1.78(2) . ?
Cl75 C32G 1.81(2) . ?
Cl16 C33 1.73(2) . ?
Cl17 C33 1.778(18) . ?
Cl18 C33 1.775(18) . ?
Cl66 C33F 1.73(2) . ?
Cl67 C33F 1.76(2) . ?
Cl68 C33F 1.77(2) . ?
Cl86 C33G 1.68(2) . ?
Cl87 C33G 1.725(19) . ?
Cl88 C33G 1.77(2) . ?
O7 C35 1.193(18) . ?
C34 C35 1.46(2) . ?
C35 C36 1.51(3) . ?
O7F C35F 1.18(2) . ?
C34F C35F 1.46(2) . ?
C35F C36F 1.54(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 B10 109.2(3) . . ?
C4 S2 B20 106.7(3) . . ?
C3 N1 C5 113.3(5) . . ?
C4 N2 C3 113.3(5) . . ?
C4 N3 C5 113.6(5) . . ?
C5 N4 C6 122.0(5) . . ?
B6 C1 B2 114.7(6) . . ?
B6 C1 B3 63.5(5) . . ?
B2 C1 B3 115.5(7) . . ?
B6 C1 B1 115.1(7) . . ?
B2 C1 B1 64.0(5) . . ?
B3 C1 B1 62.2(5) . . ?
B6 C1 B5 62.5(5) . . ?
B2 C1 B5 62.2(5) . . ?
B3 C1 B5 115.2(7) . . ?
B1 C1 B5 115.2(6) . . ?
B1 C2 B2 64.7(5) . . ?
B1 C2 B8 114.7(6) . . ?
B2 C2 B8 114.2(6) . . ?
B1 C2 B4 62.5(5) . . ?
B2 C2 B4 115.6(6) . . ?
B8 C2 B4 62.4(5) . . ?
B1 C2 B9 116.1(6) . . ?
B2 C2 B9 61.9(5) . . ?
B8 C2 B9 63.1(5) . . ?
B4 C2 B9 115.2(6) . . ?
N1 C3 N2 127.8(5) . . ?
N1 C3 S1 120.9(4) . . ?
N2 C3 S1 111.3(4) . . ?
N2 C4 N3 127.1(5) . . ?
N2 C4 S2 119.7(4) . . ?
N3 C4 S2 113.2(4) . . ?
N4 C5 N1 118.0(5) . . ?
N4 C5 N3 117.1(5) . . ?
N1 C5 N3 124.9(5) . . ?
N4 C6 C7 109.8(5) . . ?
O1 C7 O2 124.2(6) . . ?
O1 C7 C6 123.6(5) . . ?
O2 C7 C6 112.3(5) . . ?
B13 C8 B16 63.7(4) . . ?
B13 C8 B11 62.1(4) . . ?
B16 C8 B11 115.0(5) . . ?
B13 C8 B12 115.2(5) . . ?
B16 C8 B12 113.9(5) . . ?
B11 C8 B12 64.0(4) . . ?
B13 C8 B15 115.5(5) . . ?
B16 C8 B15 62.4(4) . . ?
B11 C8 B15 115.3(5) . . ?
B12 C8 B15 61.8(4) . . ?
B12 C9 B19 62.6(4) . . ?
B12 C9 B11 64.4(5) . . ?
B19 C9 B11 116.2(5) . . ?
B12 C9 B18 114.5(5) . . ?
B19 C9 B18 63.0(4) . . ?
B11 C9 B18 114.1(5) . . ?
B12 C9 B14 115.3(5) . . ?
B19 C9 B14 115.2(5) . . ?
B11 C9 B14 62.1(5) . . ?
B18 C9 B14 62.3(5) . . ?
C2 B1 C1 99.6(5) . . ?
C2 B1 B4 59.7(6) . . ?
C1 B1 B4 103.8(6) . . ?
C2 B1 B3 104.7(6) . . ?
C1 B1 B3 58.4(5) . . ?
B4 B1 B3 59.7(6) . . ?
C2 B1 B2 57.9(5) . . ?
C1 B1 B2 57.3(4) . . ?
B4 B1 B2 107.9(6) . . ?
B3 B1 B2 106.9(6) . . ?
C1 B2 C2 100.1(6) . . ?
C1 B2 B9 104.9(6) . . ?
C2 B2 B9 59.9(5) . . ?
C1 B2 B5 59.6(5) . . ?
C2 B2 B5 104.5(6) . . ?
B9 B2 B5 59.2(5) . . ?
C1 B2 B1 58.7(5) . . ?
C2 B2 B1 57.4(5) . . ?
B9 B2 B1 108.4(7) . . ?
B5 B2 B1 108.7(6) . . ?
C1 B3 B7 104.2(6) . . ?
C1 B3 B4 104.8(6) . . ?
B7 B3 B4 60.5(6) . . ?
C1 B3 B1 59.4(5) . . ?
B7 B3 B1 108.8(6) . . ?
B4 B3 B1 60.1(6) . . ?
C1 B3 B6 57.3(5) . . ?
B7 B3 B6 60.0(6) . . ?
B4 B3 B6 107.9(6) . . ?
B1 B3 B6 107.7(6) . . ?
C2 B4 B3 103.7(6) . . ?
C2 B4 B1 57.8(5) . . ?
B3 B4 B1 60.2(5) . . ?
C2 B4 B7 104.6(5) . . ?
B3 B4 B7 59.6(6) . . ?
B1 B4 B7 108.1(7) . . ?
C2 B4 B8 58.6(5) . . ?
B3 B4 B8 107.8(6) . . ?
B1 B4 B8 107.7(6) . . ?
B7 B4 B8 60.5(5) . . ?
C1 B5 B9 104.4(5) . . ?
C1 B5 B10 104.4(5) . . ?
B9 B5 B10 60.5(5) . . ?
C1 B5 B6 57.3(5) . . ?
B9 B5 B6 109.2(6) . . ?
B10 B5 B6 61.3(5) . . ?
C1 B5 B2 58.1(4) . . ?
B9 B5 B2 60.1(5) . . ?
B10 B5 B2 108.2(6) . . ?
B6 B5 B2 106.9(5) . . ?
C1 B6 B5 60.2(5) . . ?
C1 B6 B7 105.0(6) . . ?
B5 B6 B7 108.9(6) . . ?
C1 B6 B3 59.1(5) . . ?
B5 B6 B3 109.7(6) . . ?
B7 B6 B3 59.4(5) . . ?
C1 B6 B10 104.9(5) . . ?
B5 B6 B10 59.0(5) . . ?
B7 B6 B10 61.0(5) . . ?
B3 B6 B10 108.2(6) . . ?
B3 B7 B6 60.6(6) . . ?
B3 B7 B4 59.8(5) . . ?
B6 B7 B4 107.8(6) . . ?
B3 B7 B8 107.5(6) . . ?
B6 B7 B8 106.6(6) . . ?
B4 B7 B8 59.9(5) . . ?
B3 B7 B10 108.5(6) . . ?
B6 B7 B10 60.2(5) . . ?
B4 B7 B10 107.2(6) . . ?
B8 B7 B10 58.5(4) . . ?
C2 B8 B10 104.4(6) . . ?
C2 B8 B4 59.0(5) . . ?
B10 B8 B4 109.1(7) . . ?
C2 B8 B7 104.1(6) . . ?
B10 B8 B7 61.3(5) . . ?
B4 B8 B7 59.5(5) . . ?
C2 B8 B9 58.8(5) . . ?
B10 B8 B9 59.4(4) . . ?
B4 B8 B9 108.8(6) . . ?
B7 B8 B9 108.3(6) . . ?
C2 B9 B5 104.4(5) . . ?
C2 B9 B2 58.3(5) . . ?
B5 B9 B2 60.6(5) . . ?
C2 B9 B10 103.7(5) . . ?
B5 B9 B10 60.0(5) . . ?
B2 B9 B10 108.2(6) . . ?
C2 B9 B8 58.2(5) . . ?
B5 B9 B8 107.1(6) . . ?
B2 B9 B8 107.2(5) . . ?
B10 B9 B8 59.1(5) . . ?
B5 B10 B8 108.6(5) . . ?
B5 B10 B9 59.5(5) . . ?
B8 B10 B9 61.5(5) . . ?
B5 B10 B6 59.6(5) . . ?
B8 B10 B6 106.9(5) . . ?
B9 B10 B6 107.0(6) . . ?
B5 B10 B7 107.6(6) . . ?
B8 B10 B7 60.2(5) . . ?
B9 B10 B7 109.1(5) . . ?
B6 B10 B7 58.8(5) . . ?
B5 B10 S1 128.8(5) . . ?
B8 B10 S1 118.6(6) . . ?
B9 B10 S1 129.4(5) . . ?
B6 B10 S1 118.8(5) . . ?
B7 B10 S1 112.1(5) . . ?
C8 B11 C9 100.2(5) . . ?
C8 B11 B13 58.6(4) . . ?
C9 B11 B13 105.1(5) . . ?
C8 B11 B14 104.5(5) . . ?
C9 B11 B14 59.3(4) . . ?
B13 B11 B14 60.3(5) . . ?
C8 B11 B12 58.2(4) . . ?
C9 B11 B12 57.5(4) . . ?
B13 B11 B12 107.5(5) . . ?
B14 B11 B12 107.5(5) . . ?
C9 B12 C8 100.4(5) . . ?
C9 B12 B19 58.9(4) . . ?
C8 B12 B19 105.6(5) . . ?
C9 B12 B15 105.3(5) . . ?
C8 B12 B15 59.7(4) . . ?
B19 B12 B15 60.7(4) . . ?
C9 B12 B11 58.1(4) . . ?
C8 B12 B11 57.8(4) . . ?
B19 B12 B11 108.1(5) . . ?
B15 B12 B11 108.4(5) . . ?
C8 B13 B11 59.3(4) . . ?
C8 B13 B14 105.0(5) . . ?
B11 B13 B14 60.2(5) . . ?
C8 B13 B16 58.3(4) . . ?
B11 B13 B16 108.3(5) . . ?
B14 B13 B16 107.7(5) . . ?
C8 B13 B17 104.5(5) . . ?
B11 B13 B17 108.9(5) . . ?
B14 B13 B17 60.5(5) . . ?
B16 B13 B17 59.4(4) . . ?
C9 B14 B11 58.6(4) . . ?
C9 B14 B13 103.9(5) . . ?
B11 B14 B13 59.5(5) . . ?
C9 B14 B18 58.8(4) . . ?
B11 B14 B18 108.3(6) . . ?
B13 B14 B18 108.1(5) . . ?
C9 B14 B17 104.5(5) . . ?
B11 B14 B17 108.2(5) . . ?
B13 B14 B17 60.4(4) . . ?
B18 B14 B17 60.0(4) . . ?
C8 B15 B12 58.5(4) . . ?
C8 B15 B16 57.8(4) . . ?
B12 B15 B16 107.3(5) . . ?
C8 B15 B20 103.8(5) . . ?
B12 B15 B20 107.8(5) . . ?
B16 B15 B20 60.0(4) . . ?
C8 B15 B19 103.7(5) . . ?
B12 B15 B19 59.5(4) . . ?
B16 B15 B19 107.8(5) . . ?
B20 B15 B19 60.4(4) . . ?
C8 B16 B17 104.9(5) . . ?
C8 B16 B15 59.7(4) . . ?
B17 B16 B15 108.9(5) . . ?
C8 B16 B20 105.4(5) . . ?
B17 B16 B20 60.3(4) . . ?
B15 B16 B20 60.2(4) . . ?
C8 B16 B13 57.9(4) . . ?
B17 B16 B13 60.4(4) . . ?
B15 B16 B13 108.5(5) . . ?
B20 B16 B13 108.4(5) . . ?
B16 B17 B18 107.2(5) . . ?
B16 B17 B20 60.1(4) . . ?
B18 B17 B20 59.7(4) . . ?
B16 B17 B13 60.2(4) . . ?
B18 B17 B13 106.7(5) . . ?
B20 B17 B13 108.1(5) . . ?
B16 B17 B14 107.2(5) . . ?
B18 B17 B14 59.5(4) . . ?
B20 B17 B14 107.6(5) . . ?
B13 B17 B14 59.1(4) . . ?
C9 B18 B14 58.9(4) . . ?
C9 B18 B20 104.6(5) . . ?
B14 B18 B20 108.7(5) . . ?
C9 B18 B17 105.0(5) . . ?
B14 B18 B17 60.5(4) . . ?
B20 B18 B17 60.2(4) . . ?
C9 B18 B19 58.1(4) . . ?
B14 B18 B19 108.3(6) . . ?
B20 B18 B19 60.5(4) . . ?
B17 B18 B19 108.7(5) . . ?
C9 B19 B12 58.5(4) . . ?
C9 B19 B15 104.3(5) . . ?
B12 B19 B15 59.8(4) . . ?
C9 B19 B18 58.9(4) . . ?
B12 B19 B18 107.8(5) . . ?
B15 B19 B18 107.3(5) . . ?
C9 B19 B20 104.4(5) . . ?
B12 B19 B20 107.6(5) . . ?
B15 B19 B20 59.8(4) . . ?
B18 B19 B20 59.5(4) . . ?
B18 B20 B16 107.1(5) . . ?
B18 B20 B15 107.8(5) . . ?
B16 B20 B15 59.8(4) . . ?
B18 B20 B17 60.1(4) . . ?
B16 B20 B17 59.6(4) . . ?
B15 B20 B17 108.1(5) . . ?
B18 B20 B19 60.0(4) . . ?
B16 B20 B19 107.3(5) . . ?
B15 B20 B19 59.8(4) . . ?
B17 B20 B19 108.2(5) . . ?
B18 B20 S2 118.4(4) . . ?
B16 B20 S2 120.6(4) . . ?
B15 B20 S2 128.5(4) . . ?
B17 B20 S2 113.7(4) . . ?
B19 B20 S2 127.4(5) . . ?
C12 S3 B30 107.9(3) . . ?
C13 S4 B40 105.7(3) . . ?
C14 N5 C12 114.3(5) . . ?
C13 N6 C12 114.2(4) . . ?
C13 N7 C14 114.2(4) . . ?
C14 N8 C15 122.6(5) . . ?
B22 C10 B23 107.1(7) . . ?
B22 C10 B25 62.4(6) . . ?
B23 C10 B25 107.7(6) . . ?
B22 C10 B26 110.2(6) . . ?
B23 C10 B26 59.5(6) . . ?
B25 C10 B26 60.5(5) . . ?
B22 C10 B21 60.3(6) . . ?
B23 C10 B21 59.7(6) . . ?
B25 C10 B21 111.1(7) . . ?
B26 C10 B21 109.5(7) . . ?
B24 C11 B22 112.5(7) . . ?
B24 C11 B29 113.2(6) . . ?
B22 C11 B29 62.1(5) . . ?
B24 C11 B21 62.3(6) . . ?
B22 C11 B21 62.0(6) . . ?
B29 C11 B21 113.8(6) . . ?
B24 C11 B28 62.2(5) . . ?
B22 C11 B28 113.1(6) . . ?
B29 C11 B28 62.3(4) . . ?
B21 C11 B28 114.0(6) . . ?
N6 C12 N5 126.3(5) . . ?
N6 C12 S3 112.3(4) . . ?
N5 C12 S3 121.3(4) . . ?
N6 C13 N7 126.5(5) . . ?
N6 C13 S4 119.9(4) . . ?
N7 C13 S4 113.6(4) . . ?
N8 C14 N5 118.3(5) . . ?
N8 C14 N7 117.3(5) . . ?
N5 C14 N7 124.4(5) . . ?
N8 C15 C16 110.1(5) . . ?
O3 C16 O4 124.6(5) . . ?
O3 C16 C15 123.5(5) . . ?
O4 C16 C15 111.9(5) . . ?
B31 C17 B32 64.1(6) . . ?
B31 C17 B35 116.7(6) . . ?
B32 C17 B35 63.0(5) . . ?
B31 C17 B33 63.0(6) . . ?
B32 C17 B33 115.7(7) . . ?
B35 C17 B33 115.2(6) . . ?
B31 C17 B36 114.4(7) . . ?
B32 C17 B36 114.1(5) . . ?
B35 C17 B36 62.5(5) . . ?
B33 C17 B36 62.0(6) . . ?
B32 C18 B38 115.2(6) . . ?
B32 C18 B34 115.7(7) . . ?
B38 C18 B34 63.6(5) . . ?
B32 C18 B31 63.2(5) . . ?
B38 C18 B31 115.2(6) . . ?
B34 C18 B31 62.6(6) . . ?
B32 C18 B39 63.0(5) . . ?
B38 C18 B39 63.1(4) . . ?
B34 C18 B39 116.5(6) . . ?
B31 C18 B39 115.8(7) . . ?
C11 B21 B23 103.5(6) . . ?
C11 B21 B22 58.8(6) . . ?
B23 B21 B22 105.9(7) . . ?
C11 B21 C10 104.3(7) . . ?
B23 B21 C10 59.4(7) . . ?
B22 B21 C10 59.1(7) . . ?
C11 B21 B24 58.4(5) . . ?
B23 B21 B24 58.9(6) . . ?
B22 B21 B24 106.8(6) . . ?
C10 B21 B24 106.7(7) . . ?
C11 B22 C10 105.8(8) . . ?
C11 B22 B21 59.3(6) . . ?
C10 B22 B21 60.6(7) . . ?
C11 B22 B29 59.1(5) . . ?
C10 B22 B29 108.8(7) . . ?
B21 B22 B29 109.1(7) . . ?
C11 B22 B25 106.7(6) . . ?
C10 B22 B25 59.3(6) . . ?
B21 B22 B25 108.8(8) . . ?
B29 B22 B25 61.6(5) . . ?
B24 B23 B26 111.5(6) . . ?
B24 B23 C10 109.6(8) . . ?
B26 B23 C10 61.0(6) . . ?
B24 B23 B21 61.2(6) . . ?
B26 B23 B21 111.7(8) . . ?
C10 B23 B21 60.9(7) . . ?
B24 B23 B27 61.9(5) . . ?
B26 B23 B27 61.5(5) . . ?
C10 B23 B27 110.5(6) . . ?
B21 B23 B27 112.2(7) . . ?
C11 B24 B23 104.9(8) . . ?
C11 B24 B21 59.3(6) . . ?
B23 B24 B21 59.9(6) . . ?
C11 B24 B28 59.9(5) . . ?
B23 B24 B28 107.9(6) . . ?
B21 B24 B28 109.7(7) . . ?
C11 B24 B27 107.1(6) . . ?
B23 B24 B27 59.7(5) . . ?
B21 B24 B27 109.4(7) . . ?
B28 B24 B27 60.9(4) . . ?
C10 B25 B26 59.9(6) . . ?
C10 B25 B30 107.7(7) . . ?
B26 B25 B30 61.0(5) . . ?
C10 B25 B22 58.3(6) . . ?
B26 B25 B22 106.4(7) . . ?
B30 B25 B22 106.3(6) . . ?
C10 B25 B29 105.0(6) . . ?
B26 B25 B29 107.9(6) . . ?
B30 B25 B29 60.2(4) . . ?
B22 B25 B29 57.9(5) . . ?
B23 B26 C10 59.6(6) . . ?
B23 B26 B25 107.0(7) . . ?
C10 B26 B25 59.6(6) . . ?
B23 B26 B27 59.6(5) . . ?
C10 B26 B27 107.8(6) . . ?
B25 B26 B27 108.4(6) . . ?
B23 B26 B30 105.9(6) . . ?
C10 B26 B30 106.5(7) . . ?
B25 B26 B30 59.8(5) . . ?
B27 B26 B30 59.7(4) . . ?
B23 B27 B26 58.9(5) . . ?
B23 B27 B24 58.4(5) . . ?
B26 B27 B24 106.5(7) . . ?
B23 B27 B30 106.3(6) . . ?
B26 B27 B30 60.8(5) . . ?
B24 B27 B30 106.7(6) . . ?
B23 B27 B28 105.5(6) . . ?
B26 B27 B28 108.2(6) . . ?
B24 B27 B28 59.2(4) . . ?
B30 B27 B28 59.9(4) . . ?
C11 B28 B24 57.8(5) . . ?
C11 B28 B29 58.1(4) . . ?
B24 B28 B29 106.3(6) . . ?
C11 B28 B30 105.1(5) . . ?
B24 B28 B30 107.0(5) . . ?
B29 B28 B30 60.9(4) . . ?
C11 B28 B27 104.7(5) . . ?
B24 B28 B27 59.9(5) . . ?
B29 B28 B27 108.0(6) . . ?
B30 B28 B27 59.5(4) . . ?
C11 B29 B22 58.8(5) . . ?
C11 B29 B28 59.6(4) . . ?
B22 B29 B28 108.2(6) . . ?
C11 B29 B30 105.4(5) . . ?
B22 B29 B30 107.3(7) . . ?
B28 B29 B30 59.9(4) . . ?
C11 B29 B25 105.6(6) . . ?
B22 B29 B25 60.5(5) . . ?
B28 B29 B25 107.3(6) . . ?
B30 B29 B25 58.7(5) . . ?
B25 B30 B27 107.7(6) . . ?
B25 B30 B28 108.7(5) . . ?
B27 B30 B28 60.6(4) . . ?
B25 B30 B26 59.2(5) . . ?
B27 B30 B26 59.5(5) . . ?
B28 B30 B26 107.7(5) . . ?
B25 B30 B29 61.1(5) . . ?
B27 B30 B29 107.5(5) . . ?
B28 B30 B29 59.2(4) . . ?
B26 B30 B29 107.2(5) . . ?
B25 B30 S3 113.7(5) . . ?
B27 B30 S3 127.2(5) . . ?
B28 B30 S3 128.1(5) . . ?
B26 B30 S3 119.0(5) . . ?
B29 B30 S3 120.4(5) . . ?
C17 B31 C18 100.6(6) . . ?
C17 B31 B33 60.0(6) . . ?
C18 B31 B33 104.6(6) . . ?
C17 B31 B34 105.8(6) . . ?
C18 B31 B34 58.6(5) . . ?
B33 B31 B34 60.2(6) . . ?
C17 B31 B32 58.7(5) . . ?
C18 B31 B32 57.8(5) . . ?
B33 B31 B32 109.0(6) . . ?
B34 B31 B32 107.8(6) . . ?
C18 B32 C17 100.5(6) . . ?
C18 B32 B39 59.3(5) . . ?
C17 B32 B39 106.0(5) . . ?
C18 B32 B35 105.5(6) . . ?
C17 B32 B35 59.1(5) . . ?
B39 B32 B35 61.2(4) . . ?
C18 B32 B31 59.0(5) . . ?
C17 B32 B31 57.3(5) . . ?
B39 B32 B31 109.3(6) . . ?
B35 B32 B31 107.8(6) . . ?
C17 B33 B31 57.0(6) . . ?
C17 B33 B36 59.2(5) . . ?
B31 B33 B36 107.1(7) . . ?
C17 B33 B37 104.4(6) . . ?
B31 B33 B37 108.0(7) . . ?
B36 B33 B37 59.5(5) . . ?
C17 B33 B34 103.3(7) . . ?
B31 B33 B34 60.1(6) . . ?
B36 B33 B34 107.5(6) . . ?
B37 B33 B34 60.3(6) . . ?
C18 B34 B31 58.8(5) . . ?
C18 B34 B33 104.3(7) . . ?
B31 B34 B33 59.7(6) . . ?
C18 B34 B37 103.9(6) . . ?
B31 B34 B37 107.4(7) . . ?
B33 B34 B37 59.9(6) . . ?
C18 B34 B38 57.8(5) . . ?
B31 B34 B38 107.2(6) . . ?
B33 B34 B38 107.7(7) . . ?
B37 B34 B38 60.1(5) . . ?
C17 B35 B40 104.2(6) . . ?
C17 B35 B32 57.9(5) . . ?
B40 B35 B32 106.9(6) . . ?
C17 B35 B36 59.2(5) . . ?
B40 B35 B36 59.3(4) . . ?
B32 B35 B36 107.2(6) . . ?
C17 B35 B39 103.6(6) . . ?
B40 B35 B39 59.7(4) . . ?
B32 B35 B39 59.4(5) . . ?
B36 B35 B39 107.0(6) . . ?
C17 B36 B40 104.2(5) . . ?
C17 B36 B37 104.6(6) . . ?
B40 B36 B37 61.5(5) . . ?
C17 B36 B33 58.8(6) . . ?
B40 B36 B33 109.5(7) . . ?
B37 B36 B33 60.2(6) . . ?
C17 B36 B35 58.3(5) . . ?
B40 B36 B35 60.2(4) . . ?
B37 B36 B35 109.7(6) . . ?
B33 B36 B35 108.9(7) . . ?
B36 B37 B33 60.2(6) . . ?
B36 B37 B34 107.7(6) . . ?
B33 B37 B34 59.9(6) . . ?
B36 B37 B38 107.0(6) . . ?
B33 B37 B38 107.7(6) . . ?
B34 B37 B38 60.1(5) . . ?
B36 B37 B40 59.2(4) . . ?
B33 B37 B40 107.7(6) . . ?
B34 B37 B40 107.8(6) . . ?
B38 B37 B40 59.8(4) . . ?
C18 B38 B39 59.2(4) . . ?
C18 B38 B37 104.4(6) . . ?
B39 B38 B37 109.2(6) . . ?
C18 B38 B34 58.6(5) . . ?
B39 B38 B34 109.2(6) . . ?
B37 B38 B34 59.8(5) . . ?
C18 B38 B40 104.2(6) . . ?
B39 B38 B40 60.1(4) . . ?
B37 B38 B40 60.5(4) . . ?
B34 B38 B40 108.2(6) . . ?
C18 B39 B32 57.7(5) . . ?
C18 B39 B38 57.7(4) . . ?
B32 B39 B38 106.4(5) . . ?
C18 B39 B40 103.3(5) . . ?
B32 B39 B40 106.5(5) . . ?
B38 B39 B40 60.3(4) . . ?
C18 B39 B35 102.9(5) . . ?
B32 B39 B35 59.4(5) . . ?
B38 B39 B35 107.1(5) . . ?
B40 B39 B35 59.3(4) . . ?
B36 B40 B35 60.5(5) . . ?
B36 B40 B39 109.0(5) . . ?
B35 B40 B39 61.0(4) . . ?
B36 B40 B38 107.0(5) . . ?
B35 B40 B38 108.0(5) . . ?
B39 B40 B38 59.7(4) . . ?
B36 B40 B37 59.3(5) . . ?
B35 B40 B37 108.2(5) . . ?
B39 B40 B37 108.2(5) . . ?
B38 B40 B37 59.7(5) . . ?
B36 B40 S4 117.3(5) . . ?
B35 B40 S4 126.0(5) . . ?
B39 B40 S4 128.3(4) . . ?
B38 B40 S4 121.5(5) . . ?
B37 B40 S4 114.2(4) . . ?
C21 S5 B50 107.8(3) . . ?
C22 S6 B60F 109.5(6) . . ?
C22 S6 B60 106.4(4) . . ?
C21 N9 C23 114.5(5) . . ?
C22 N10 C21 114.0(5) . . ?
C22 N11 C23 115.0(5) . . ?
C23 N12 C24 123.3(5) . . ?
B42 C19 B41 63.6(5) . . ?
B42 C19 B46 113.2(5) . . ?
B41 C19 B46 113.5(6) . . ?
B42 C19 B45 62.2(4) . . ?
B41 C19 B45 114.9(5) . . ?
B46 C19 B45 62.1(4) . . ?
B42 C19 B43 114.2(6) . . ?
B41 C19 B43 61.8(5) . . ?
B46 C19 B43 62.5(5) . . ?
B45 C19 B43 114.2(5) . . ?
B48 C20 B42 115.0(5) . . ?
B48 C20 B41 115.0(5) . . ?
B42 C20 B41 63.8(5) . . ?
B48 C20 B49 63.1(4) . . ?
B42 C20 B49 62.4(4) . . ?
B41 C20 B49 115.6(5) . . ?
B48 C20 B44 63.0(5) . . ?
B42 C20 B44 115.2(5) . . ?
B41 C20 B44 62.2(5) . . ?
B49 C20 B44 115.3(5) . . ?
N9 C21 N10 126.5(6) . . ?
N9 C21 S5 122.1(5) . . ?
N10 C21 S5 111.4(4) . . ?
N11 C22 N10 126.0(6) . . ?
N11 C22 S6 113.6(5) . . ?
N10 C22 S6 120.3(4) . . ?
N12 C23 N11 118.0(6) . . ?
N12 C23 N9 118.1(5) . . ?
N11 C23 N9 123.9(5) . . ?
N12 C24 C25 110.5(5) . . ?
O5 C25 O6 124.0(5) . . ?
O5 C25 C24 123.5(5) . . ?
O6 C25 C24 112.5(5) . . ?
C20 B41 C19 100.6(5) . . ?
C20 B41 B43 104.8(5) . . ?
C19 B41 B43 59.7(5) . . ?
C20 B41 B44 59.3(5) . . ?
C19 B41 B44 105.5(5) . . ?
B43 B41 B44 59.9(5) . . ?
C20 B41 B42 57.7(4) . . ?
C19 B41 B42 58.0(5) . . ?
B43 B41 B42 108.0(5) . . ?
B44 B41 B42 107.8(5) . . ?
C20 B42 C19 101.6(6) . . ?
C20 B42 B49 59.4(4) . . ?
C19 B42 B49 106.0(5) . . ?
C20 B42 B45 105.4(5) . . ?
C19 B42 B45 59.4(4) . . ?
B49 B42 B45 60.4(4) . . ?
C20 B42 B41 58.5(4) . . ?
C19 B42 B41 58.4(4) . . ?
B49 B42 B41 108.7(6) . . ?
B45 B42 B41 108.3(5) . . ?
C19 B43 B41 58.4(5) . . ?
C19 B43 B44 104.7(6) . . ?
B41 B43 B44 60.2(5) . . ?
C19 B43 B47 103.8(5) . . ?
B41 B43 B47 107.8(6) . . ?
B44 B43 B47 60.3(5) . . ?
C19 B43 B46 58.2(4) . . ?
B41 B43 B46 107.2(6) . . ?
B44 B43 B46 107.7(5) . . ?
B47 B43 B46 59.3(4) . . ?
C20 B44 B43 104.1(6) . . ?
C20 B44 B41 58.4(5) . . ?
B43 B44 B41 59.9(5) . . ?
C20 B44 B47 103.2(5) . . ?
B43 B44 B47 60.3(5) . . ?
B41 B44 B47 107.5(6) . . ?
C20 B44 B48 57.6(4) . . ?
B43 B44 B48 108.5(5) . . ?
B41 B44 B48 107.3(6) . . ?
B47 B44 B48 60.1(4) . . ?
C19 B45 B42 58.4(4) . . ?
C19 B45 B46 58.8(4) . . ?
B42 B45 B46 107.4(6) . . ?
C19 B45 B50 105.0(5) . . ?
B42 B45 B50 107.0(5) . . ?
B46 B45 B50 60.4(4) . . ?
C19 B45 B49 104.7(5) . . ?
B42 B45 B49 59.7(4) . . ?
B46 B45 B49 107.8(5) . . ?
B50 B45 B49 59.4(4) . . ?
C19 B46 B47 105.5(5) . . ?
C19 B46 B45 59.2(4) . . ?
B47 B46 B45 108.5(5) . . ?
C19 B46 B50 104.9(5) . . ?
B47 B46 B50 59.9(4) . . ?
B45 B46 B50 60.0(4) . . ?
C19 B46 B43 59.3(5) . . ?
B47 B46 B43 60.3(5) . . ?
B45 B46 B43 109.1(5) . . ?
B50 B46 B43 108.3(5) . . ?
B46 B47 B50 60.6(4) . . ?
B46 B47 B43 60.4(5) . . ?
B50 B47 B43 109.0(6) . . ?
B46 B47 B44 107.9(6) . . ?
B50 B47 B44 108.3(6) . . ?
B43 B47 B44 59.4(5) . . ?
B46 B47 B48 108.1(6) . . ?
B50 B47 B48 60.0(4) . . ?
B43 B47 B48 107.7(6) . . ?
B44 B47 B48 59.9(4) . . ?
C20 B48 B50 104.1(5) . . ?
C20 B48 B49 59.0(4) . . ?
B50 B48 B49 59.2(4) . . ?
C20 B48 B44 59.4(4) . . ?
B50 B48 B44 107.9(5) . . ?
B49 B48 B44 109.0(6) . . ?
C20 B48 B47 104.4(5) . . ?
B50 B48 B47 59.5(4) . . ?
B49 B48 B47 107.2(5) . . ?
B44 B48 B47 59.9(4) . . ?
C20 B49 B50 104.0(5) . . ?
C20 B49 B42 58.2(4) . . ?
B50 B49 B42 107.8(5) . . ?
C20 B49 B45 104.1(5) . . ?
B50 B49 B45 60.3(4) . . ?
B42 B49 B45 59.9(4) . . ?
C20 B49 B48 57.8(4) . . ?
B50 B49 B48 60.4(4) . . ?
B42 B49 B48 107.2(5) . . ?
B45 B49 B48 108.3(5) . . ?
B49 B50 B47 108.9(5) . . ?
B49 B50 B45 60.3(4) . . ?
B47 B50 B45 107.9(5) . . ?
B49 B50 B48 60.4(4) . . ?
B47 B50 B48 60.5(4) . . ?
B45 B50 B48 108.4(5) . . ?
B49 B50 B46 107.9(5) . . ?
B47 B50 B46 59.5(4) . . ?
B45 B50 B46 59.6(4) . . ?
B48 B50 B46 107.6(5) . . ?
B49 B50 S5 128.2(5) . . ?
B47 B50 S5 114.4(4) . . ?
B45 B50 S5 125.8(5) . . ?
B48 B50 S5 121.2(5) . . ?
B46 B50 S5 117.8(4) . . ?
B53 C26 B52 102.7(11) . . ?
B53 C26 B55 106.5(11) . . ?
B52 C26 B55 61.9(9) . . ?
B53 C26 B56 63.0(10) . . ?
B52 C26 B56 107.4(11) . . ?
B55 C26 B56 57.7(9) . . ?
B53 C26 B51 59.0(10) . . ?
B52 C26 B51 57.9(8) . . ?
B55 C26 B51 109.9(11) . . ?
B56 C26 B51 111.9(12) . . ?
B54 C27 B51 60.9(10) . . ?
B54 C27 B58 60.4(9) . . ?
B51 C27 B58 109.1(11) . . ?
B54 C27 B59 107.4(11) . . ?
B51 C27 B59 105.0(11) . . ?
B58 C27 B59 61.1(8) . . ?
B54 C27 B52 103.3(12) . . ?
B51 C27 B52 56.6(9) . . ?
B58 C27 B52 104.7(9) . . ?
B59 C27 B52 56.8(8) . . ?
B52 B51 B53 102.3(11) . . ?
B52 B51 B54 105.8(11) . . ?
B53 B51 B54 58.6(11) . . ?
B52 B51 C27 63.4(9) . . ?
B53 B51 C27 104.5(12) . . ?
B54 B51 C27 57.3(10) . . ?
B52 B51 C26 58.7(9) . . ?
B53 B51 C26 57.6(9) . . ?
B54 B51 C26 106.3(11) . . ?
C27 B51 C26 110.4(11) . . ?
B51 B52 C26 63.4(9) . . ?
B51 B52 B59 111.7(10) . . ?
C26 B52 B59 112.4(10) . . ?
B51 B52 B55 112.7(11) . . ?
C26 B52 B55 59.8(9) . . ?
B59 B52 B55 64.1(8) . . ?
B51 B52 C27 60.0(8) . . ?
C26 B52 C27 111.4(11) . . ?
B59 B52 C27 61.5(8) . . ?
B55 B52 C27 113.1(9) . . ?
C26 B53 B54 113.4(12) . . ?
C26 B53 B51 63.5(10) . . ?
B54 B53 B51 61.5(9) . . ?
C26 B53 B56 59.9(10) . . ?
B54 B53 B56 114.4(12) . . ?
B51 B53 B56 113.1(13) . . ?
C26 B53 B57 113.9(12) . . ?
B54 B53 B57 61.1(10) . . ?
B51 B53 B57 112.7(13) . . ?
B56 B53 B57 65.3(10) . . ?
C27 B54 B53 109.1(12) . . ?
C27 B54 B51 61.9(9) . . ?
B53 B54 B51 59.9(10) . . ?
C27 B54 B58 63.4(9) . . ?
B53 B54 B58 107.3(11) . . ?
B51 B54 B58 112.2(11) . . ?
C27 B54 B57 111.1(11) . . ?
B53 B54 B57 62.5(11) . . ?
B51 B54 B57 112.5(13) . . ?
B58 B54 B57 57.5(9) . . ?
B56 B55 C26 61.2(9) . . ?
B56 B55 B52 107.2(10) . . ?
C26 B55 B52 58.2(8) . . ?
B56 B55 B60 62.5(8) . . ?
C26 B55 B60 108.1(10) . . ?
B52 B55 B60 103.3(8) . . ?
B56 B55 B59 109.3(10) . . ?
C26 B55 B59 105.0(9) . . ?
B52 B55 B59 56.6(8) . . ?
B60 B55 B59 58.7(7) . . ?
B55 B56 C26 61.1(9) . . ?
B55 B56 B53 104.5(11) . . ?
C26 B56 B53 57.0(9) . . ?
B55 B56 B60 62.9(8) . . ?
C26 B56 B60 108.3(11) . . ?
B53 B56 B60 100.9(11) . . ?
B55 B56 B57 107.1(11) . . ?
C26 B56 B57 105.2(11) . . ?
B53 B56 B57 57.5(10) . . ?
B60 B56 B57 55.8(8) . . ?
B58 B57 B60 62.0(8) . . ?
B58 B57 B54 60.6(10) . . ?
B60 B57 B54 107.2(11) . . ?
B58 B57 B53 104.9(11) . . ?
B60 B57 B53 103.1(12) . . ?
B54 B57 B53 56.4(10) . . ?
B58 B57 B56 108.5(11) . . ?
B60 B57 B56 58.8(8) . . ?
B54 B57 B56 104.0(11) . . ?
B53 B57 B56 57.2(10) . . ?
B57 B58 B54 61.9(9) . . ?
B57 B58 B60 60.7(8) . . ?
B54 B58 B60 107.3(9) . . ?
B57 B58 C27 108.6(10) . . ?
B54 B58 C27 56.1(8) . . ?
B60 B58 C27 108.3(8) . . ?
B57 B58 B59 108.0(10) . . ?
B54 B58 B59 102.9(9) . . ?
B60 B58 B59 59.8(7) . . ?
C27 B58 B59 59.6(8) . . ?
B52 B59 B60 106.4(10) . . ?
B52 B59 C27 61.7(8) . . ?
B60 B59 C27 107.1(10) . . ?
B52 B59 B58 107.1(10) . . ?
B60 B59 B58 58.6(7) . . ?
C27 B59 B58 59.3(8) . . ?
B52 B59 B55 59.3(8) . . ?
B60 B59 B55 60.0(7) . . ?
C27 B59 B55 109.5(10) . . ?
B58 B59 B55 107.0(10) . . ?
B57 B60 B58 57.3(9) . . ?
B57 B60 B59 106.7(10) . . ?
B58 B60 B59 61.6(8) . . ?
B57 B60 B56 65.4(10) . . ?
B58 B60 B56 110.0(9) . . ?
B59 B60 B56 105.3(9) . . ?
B57 B60 B55 108.3(10) . . ?
B58 B60 B55 110.5(8) . . ?
B59 B60 B55 61.4(8) . . ?
B56 B60 B55 54.7(8) . . ?
B57 B60 S6 125.5(9) . . ?
B58 B60 S6 113.2(8) . . ?
B59 B60 S6 112.7(9) . . ?
B56 B60 S6 132.1(9) . . ?
B55 B60 S6 123.0(8) . . ?
B52F C26F B53F 100.4(13) . . ?
B52F C26F B55F 61.9(11) . . ?
B53F C26F B55F 106.2(14) . . ?
B52F C26F B56F 105.9(13) . . ?
B53F C26F B56F 64.3(13) . . ?
B55F C26F B56F 56.7(11) . . ?
B52F C26F B51F 58.1(10) . . ?
B53F C26F B51F 57.3(11) . . ?
B55F C26F B51F 110.7(13) . . ?
B56F C26F B51F 112.2(15) . . ?
B54F C27F B52F 98.2(14) . . ?
B54F C27F B59F 105.6(13) . . ?
B52F C27F B59F 58.7(10) . . ?
B54F C27F B58F 58.2(11) . . ?
B52F C27F B58F 102.1(11) . . ?
B59F C27F B58F 60.7(10) . . ?
B54F C27F B51F 56.0(11) . . ?
B52F C27F B51F 56.1(11) . . ?
B59F C27F B51F 105.7(12) . . ?
B58F C27F B51F 103.4(12) . . ?
B54F B51F B53F 62.4(13) . . ?
B54F B51F B52F 100.0(13) . . ?
B53F B51F B52F 102.3(13) . . ?
B54F B51F C26F 108.5(14) . . ?
B53F B51F C26F 59.5(11) . . ?
B52F B51F C26F 58.5(11) . . ?
B54F B51F C27F 56.5(11) . . ?
B53F B51F C27F 107.6(14) . . ?
B52F B51F C27F 57.9(10) . . ?
C26F B51F C27F 108.4(13) . . ?
B51F B52F C26F 63.4(12) . . ?
B51F B52F C27F 65.9(10) . . ?
C26F B52F C27F 119.2(15) . . ?
B51F B52F B59F 117.2(13) . . ?
C26F B52F B59F 116.4(13) . . ?
C27F B52F B59F 62.8(10) . . ?
B51F B52F B55F 113.4(14) . . ?
C26F B52F B55F 60.0(11) . . ?
C27F B52F B55F 117.6(12) . . ?
B59F B52F B55F 65.5(10) . . ?
B51F B53F C26F 63.1(12) . . ?
B51F B53F B54F 58.5(11) . . ?
C26F B53F B54F 108.3(14) . . ?
B51F B53F B57F 110.2(15) . . ?
C26F B53F B57F 110.9(14) . . ?
B54F B53F B57F 60.4(12) . . ?
B51F B53F B56F 112.0(16) . . ?
C26F B53F B56F 58.3(12) . . ?
B54F B53F B56F 112.3(14) . . ?
B57F B53F B56F 65.6(12) . . ?
B51F B54F C27F 67.5(11) . . ?
B51F B54F B58F 117.7(14) . . ?
C27F B54F B58F 65.0(11) . . ?
B51F B54F B53F 59.1(12) . . ?
C27F B54F B53F 113.8(15) . . ?
B58F B54F B53F 108.7(13) . . ?
B51F B54F B57F 111.7(16) . . ?
C27F B54F B57F 112.1(14) . . ?
B58F B54F B57F 56.9(11) . . ?
B53F B54F B57F 61.5(13) . . ?
B56F B55F C26F 61.8(12) . . ?
B56F B55F B52F 106.9(13) . . ?
C26F B55F B52F 58.1(10) . . ?
B56F B55F B60F 66.9(11) . . ?
C26F B55F B60F 111.3(13) . . ?
B52F B55F B60F 100.8(11) . . ?
B56F B55F B59F 112.7(13) . . ?
C26F B55F B59F 107.0(12) . . ?
B52F B55F B59F 56.3(9) . . ?
B60F B55F B59F 57.0(9) . . ?
B55F B56F C26F 61.6(12) . . ?
B55F B56F B53F 104.6(13) . . ?
C26F B56F B53F 57.4(11) . . ?
B55F B56F B60F 60.1(9) . . ?
C26F B56F B60F 106.1(13) . . ?
B53F B56F B60F 100.1(12) . . ?
B55F B56F B57F 103.4(13) . . ?
C26F B56F B57F 102.6(13) . . ?
B53F B56F B57F 56.1(11) . . ?
B60F B56F B57F 55.1(10) . . ?
B58F B57F B54F 59.4(12) . . ?
B58F B57F B60F 62.2(10) . . ?
B54F B57F B60F 105.8(13) . . ?
B58F B57F B53F 107.9(14) . . ?
B54F B57F B53F 58.1(12) . . ?
B60F B57F B53F 105.9(14) . . ?
B58F B57F B56F 110.7(13) . . ?
B54F B57F B56F 104.7(14) . . ?
B60F B57F B56F 60.3(10) . . ?
B53F B57F B56F 58.2(12) . . ?
B57F B58F B54F 63.7(12) . . ?
B57F B58F B60F 62.4(10) . . ?
B54F B58F B60F 109.1(13) . . ?
B57F B58F C27F 110.8(13) . . ?
B54F B58F C27F 56.8(10) . . ?
B60F B58F C27F 107.5(11) . . ?
B57F B58F B59F 108.6(13) . . ?
B54F B58F B59F 103.1(11) . . ?
B60F B58F B59F 58.1(8) . . ?
C27F B58F B59F 59.1(9) . . ?
B52F B59F B60F 103.4(13) . . ?
B52F B59F C27F 58.6(9) . . ?
B60F B59F C27F 109.7(13) . . ?
B52F B59F B58F 101.7(12) . . ?
B60F B59F B58F 59.6(9) . . ?
C27F B59F B58F 60.2(10) . . ?
B52F B59F B55F 58.2(10) . . ?
B60F B59F B55F 58.4(9) . . ?
C27F B59F B55F 108.0(12) . . ?
B58F B59F B55F 104.5(12) . . ?
B59F B60F B55F 64.5(10) . . ?
B59F B60F B58F 62.2(10) . . ?
B55F B60F B58F 111.0(10) . . ?
B59F B60F B57F 106.4(12) . . ?
B55F B60F B57F 105.6(13) . . ?
B58F B60F B57F 55.4(11) . . ?
B59F B60F S6 127.7(12) . . ?
B55F B60F S6 132.2(11) . . ?
B58F B60F S6 114.5(10) . . ?
B57F B60F S6 111.5(12) . . ?
B59F B60F B56F 107.6(12) . . ?
B55F B60F B56F 53.1(10) . . ?
B58F B60F B56F 109.0(11) . . ?
B57F B60F B56F 64.6(12) . . ?
S6 B60F B56F 120.5(11) . . ?
Cl2 C28 Cl1 111.1(6) . . ?
Cl2 C28 Cl3 110.9(5) . . ?
Cl1 C28 Cl3 108.8(5) . . ?
Cl1F C28F Cl2F 112(2) . . ?
Cl1F C28F Cl3F 105.7(18) . . ?
Cl2F C28F Cl3F 108.5(19) . . ?
Cl5 C29 Cl4 108.8(5) . . ?
Cl5 C29 Cl6 110.8(5) . . ?
Cl4 C29 Cl6 111.5(5) . . ?
Cl5F C29F Cl4F 103(3) . . ?
Cl5F C29F Cl6F 113(3) . . ?
Cl4F C29F Cl6F 108(3) . . ?
Cl7 C30 Cl8 113.8(16) . . ?
Cl7 C30 Cl9 105.6(14) . . ?
Cl8 C30 Cl9 109.5(15) . . ?
Cl7F C30F Cl8F 113.0(17) . . ?
Cl7F C30F Cl9F 102.7(14) . . ?
Cl8F C30F Cl9F 111.4(17) . . ?
Cl7G C30G Cl8G 108.1(18) . . ?
Cl7G C30G Cl9G 107.8(19) . . ?
Cl8G C30G Cl9G 109(2) . . ?
Cl7H C30H Cl8H 109(2) . . ?
Cl7H C30H Cl9H 110(2) . . ?
Cl8H C30H Cl9H 109(2) . . ?
Cl10 C31 Cl11 107.8(15) . . ?
Cl10 C31 Cl12 119.9(18) . . ?
Cl11 C31 Cl12 114.9(16) . . ?
Cl62 C31F Cl60 115.9(14) . . ?
Cl62 C31F Cl61 108.0(12) . . ?
Cl60 C31F Cl61 106.2(12) . . ?
Cl13 C32 Cl14 117.7(12) . . ?
Cl13 C32 Cl15 111.9(11) . . ?
Cl14 C32 Cl15 97.7(10) . . ?
Cl63 C32F Cl64 108.0(13) . . ?
Cl63 C32F Cl65 94.6(14) . . ?
Cl64 C32F Cl65 101.2(13) . . ?
Cl73 C32G Cl74 96.8(16) . . ?
Cl73 C32G Cl75 106.1(18) . . ?
Cl74 C32G Cl75 97.5(16) . . ?
Cl16 C33 Cl18 107.0(12) . . ?
Cl16 C33 Cl17 112.4(14) . . ?
Cl18 C33 Cl17 111.1(12) . . ?
Cl66 C33F Cl67 105.7(15) . . ?
Cl66 C33F Cl68 114.9(16) . . ?
Cl67 C33F Cl68 114.1(15) . . ?
Cl86 C33G Cl87 117.2(15) . . ?
Cl86 C33G Cl88 108.2(14) . . ?
Cl87 C33G Cl88 104.8(14) . . ?
O7 C35 C34 115.2(17) . . ?
O7 C35 C36 124.8(16) . . ?
C34 C35 C36 119.9(16) . . ?
O7F C35F C34F 119(2) . . ?
O7F C35F C36F 128(2) . . ?
C34F C35F C36F 113(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
_geom_hbond_publ_flag
O2 H1O N11 0.84 1.84 2.673(8) 171.9 . yes
O4 H2O N3 0.84 1.87 2.706(6) 173.3 . yes
O6 H3O N7 0.84 1.83 2.668(6) 171.0 . yes
N4 H1N O3 0.88 2.19 3.035(6) 161.2 . yes
N8 H2N O5 0.88 2.19 3.021(6) 157.6 . yes
N12 H3N O1 0.88 2.21 3.060(7) 162.9 . yes

_refine_diff_density_max         0.812
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_comp3_x2243fin
_database_code_depnum_ccdc_archive 'CCDC 1898710'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H22 B20 Cl N3 S2'
_chemical_formula_sum            'C7 H22 B20 Cl N3 S2'
_chemical_formula_weight         464.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

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

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

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

_cell_length_a                   13.5287(4)
_cell_length_b                   14.1168(4)
_cell_length_c                   12.4964(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.178(3)
_cell_angle_gamma                90
_cell_volume                     2362.32(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4365
_cell_measurement_theta_min      3.0440
_cell_measurement_theta_max      30.3400

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.343
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            30792
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         30.745
_diffrn_reflns_theta_full        28.285
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6750
_reflns_number_gt                4924
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXS-2013
 Program for Crystal Structure Analysis (Release 2013-1)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2008, A64, 112 - 122
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 All carbaborane carbon atoms could be localized from a bond length
 and displacement parameter analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+0.6253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6750
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Cl1 Cl 0.72327(4) 0.52524(3) 0.06607(5) 0.04402(16) Uani 1 1 d . . . . .
S1 S 0.69972(3) 0.15543(3) 0.02405(4) 0.02083(10) Uani 1 1 d . . . . .
S2 S 0.99966(3) 0.34984(3) -0.09630(4) 0.02094(10) Uani 1 1 d . . . . .
N1 N 0.71819(10) 0.34335(10) 0.04131(11) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.84165(10) 0.25769(10) -0.03666(11) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.85554(10) 0.42539(10) -0.01338(12) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.54625(13) 0.20139(14) 0.31358(15) 0.0243(6) Uani 0.997(7) 1 d . . P . .
C2 C 0.41228(13) 0.22949(14) 0.14682(15) 0.0250(4) Uani 1 1 d . . . . .
C3 C 1.03255(13) 0.08759(13) -0.29006(14) 0.0207(4) Uani 1 1 d . . . . .
C4 C 1.11918(15) 0.05558(14) -0.09500(16) 0.0291(4) Uani 1 1 d . . . . .
C5 C 0.75839(12) 0.26353(12) 0.00917(13) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.88755(12) 0.34025(12) -0.04500(13) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.77119(13) 0.41949(12) 0.02668(14) 0.0227(4) Uani 1 1 d . . . . .
B1 B 0.60161(14) 0.17937(14) 0.11226(16) 0.0195(4) Uani 1 1 d . . . . .
B2 B 0.62021(15) 0.13395(16) 0.24634(17) 0.0249(4) Uani 1 1 d . . . . .
B3 B 0.61074(15) 0.25848(16) 0.22384(16) 0.0236(4) Uani 1 1 d . . . . .
B4 B 0.51853(14) 0.27768(15) 0.10949(17) 0.0223(4) Uani 1 1 d . . . . .
B5 B 0.47276(15) 0.16496(15) 0.06195(17) 0.0230(4) Uani 1 1 d . . . . .
B6 B 0.53627(16) 0.07596(15) 0.14507(17) 0.0245(4) Uani 1 1 d . . . . .
B7 B 0.50481(16) 0.09023(16) 0.27708(18) 0.0265(5) Uani 1 1 d . . . . .
B8 B 0.48815(15) 0.29131(15) 0.24098(17) 0.0249(4) Uani 1 1 d . . . . .
B9 B 0.41374(16) 0.10943(16) 0.16349(18) 0.0277(5) Uani 1 1 d . . . . .
B10 B 0.42314(15) 0.18733(16) 0.27441(18) 0.0250(4) Uani 1 1 d . . . . .
B11 B 1.03399(13) 0.22960(14) -0.13919(15) 0.0184(4) Uani 1 1 d . . . . .
B12 B 0.95631(14) 0.14214(14) -0.21040(16) 0.0204(4) Uani 1 1 d . . . . .
B13 B 1.04077(15) 0.20724(15) -0.27814(17) 0.0233(4) Uani 1 1 d . . . . .
B14 B 1.15132(15) 0.22676(16) -0.1875(2) 0.0305(5) Uani 1 1 d . . . . .
B15 B 1.13683(16) 0.17180(16) -0.06320(19) 0.0309(5) Uani 1 1 d . . . . .
B16 B 1.01595(17) 0.11989(15) -0.07716(17) 0.0247(4) Uani 1 1 d . . . . .
B17 B 1.01159(15) 0.03119(15) -0.17655(16) 0.0228(4) Uani 1 1 d . . . . .
B18 B 1.14771(17) 0.13667(16) -0.2864(2) 0.0301(5) Uani 1 1 d . . . . .
B19 B 1.20654(16) 0.11469(18) -0.1542(2) 0.0368(6) Uani 1 1 d . . . . .
B20 B 1.12974(15) 0.02772(16) -0.22350(17) 0.0252(4) Uani 1 1 d . . . . .
H1 H 0.5673(15) 0.2139(14) 0.3874(19) 0.036(6) Uiso 1 1 d . . . . .
H2 H 0.3510(16) 0.2587(14) 0.1173(16) 0.036(6) Uiso 1 1 d . . . . .
H3 H 1.1432(15) 0.0123(15) -0.0422(17) 0.035(6) Uiso 1 1 d . . . . .
H4 H 1.0003(14) 0.0629(13) -0.3561(16) 0.026(5) Uiso 1 1 d . . . . .
H2X H 0.6876(15) 0.1064(14) 0.2872(15) 0.032(5) Uiso 1 1 d . . . . .
H3X H 0.6700(13) 0.3031(13) 0.2540(14) 0.022(5) Uiso 1 1 d . . . . .
H4X H 0.5113(14) 0.3392(13) 0.0573(15) 0.025(5) Uiso 1 1 d . . . . .
H5X H 0.4431(14) 0.1569(13) -0.0225(16) 0.029(5) Uiso 1 1 d . . . . .
H6X H 0.5536(14) 0.0066(13) 0.1146(15) 0.030(5) Uiso 1 1 d . . . . .
H7X H 0.5024(16) 0.0374(15) 0.3412(18) 0.046(6) Uiso 1 1 d . . . . .
H8X H 0.4707(14) 0.3576(13) 0.2746(15) 0.029(5) Uiso 1 1 d . . . . .
H9X H 0.3451(15) 0.0675(14) 0.1407(16) 0.036(6) Uiso 1 1 d . . . . .
H10X H 0.3693(13) 0.2000(13) 0.3249(14) 0.022(5) Uiso 1 1 d . . . . .
H12X H 0.8772(15) 0.1448(13) -0.2348(16) 0.030(5) Uiso 1 1 d . . . . .
H13X H 1.0102(14) 0.2514(13) -0.3437(15) 0.029(5) Uiso 1 1 d . . . . .
H14X H 1.1934(15) 0.2918(15) -0.1932(16) 0.038(6) Uiso 1 1 d . . . . .
H15X H 1.1714(15) 0.1934(14) 0.0158(16) 0.037(6) Uiso 1 1 d . . . . .
H16X H 0.9808(14) 0.1075(14) -0.0104(15) 0.030(5) Uiso 1 1 d . . . . .
H17X H 0.9724(14) -0.0325(13) -0.1763(15) 0.025(5) Uiso 1 1 d . . . . .
H18X H 1.1815(15) 0.1380(13) -0.3574(16) 0.033(6) Uiso 1 1 d . . . . .
H19X H 1.2820(16) 0.0999(15) -0.1322(16) 0.040(6) Uiso 1 1 d . . . . .
H20X H 1.1550(13) -0.0394(13) -0.2468(14) 0.023(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C7 1.7268(17) . ?
S1 C5 1.7423(17) . ?
S1 B1 1.8727(19) . ?
S2 C6 1.7339(16) . ?
S2 B11 1.859(2) . ?
N1 C7 1.319(2) . ?
N1 C5 1.338(2) . ?
N2 C6 1.332(2) . ?
N2 C5 1.337(2) . ?
N3 C7 1.312(2) . ?
N3 C6 1.355(2) . ?
C1 B10 1.680(3) . ?
C1 B8 1.688(3) . ?
C1 B2 1.689(3) . ?
C1 B7 1.707(3) . ?
C1 B3 1.717(3) . ?
C1 H1 0.94(2) . ?
C2 B10 1.689(3) . ?
C2 B8 1.690(3) . ?
C2 B5 1.694(3) . ?
C2 B9 1.707(3) . ?
C2 B4 1.714(3) . ?
C2 H2 0.95(2) . ?
C3 B20 1.680(3) . ?
C3 B17 1.686(3) . ?
C3 B13 1.698(3) . ?
C3 B18 1.700(3) . ?
C3 B12 1.715(3) . ?
C3 H4 0.944(19) . ?
C4 B20 1.679(3) . ?
C4 B17 1.689(3) . ?
C4 B15 1.697(3) . ?
C4 B19 1.700(3) . ?
C4 B16 1.707(3) . ?
C4 H3 0.92(2) . ?
B1 B3 1.777(3) . ?
B1 B2 1.778(3) . ?
B1 B5 1.779(3) . ?
B1 B4 1.783(3) . ?
B1 B6 1.784(3) . ?
B2 B7 1.771(3) . ?
B2 B6 1.775(3) . ?
B2 B3 1.782(3) . ?
B2 H2X 1.05(2) . ?
B3 B8 1.764(3) . ?
B3 B4 1.779(3) . ?
B3 H3X 1.046(18) . ?
B4 B8 1.760(3) . ?
B4 B5 1.779(3) . ?
B4 H4X 1.082(18) . ?
B5 B6 1.772(3) . ?
B5 B9 1.775(3) . ?
B5 H5X 1.080(19) . ?
B6 B9 1.770(3) . ?
B6 B7 1.773(3) . ?
B6 H6X 1.088(19) . ?
B7 B10 1.758(3) . ?
B7 B9 1.763(3) . ?
B7 H7X 1.10(2) . ?
B8 B10 1.791(3) . ?
B8 H8X 1.066(18) . ?
B9 B10 1.760(3) . ?
B9 H9X 1.10(2) . ?
B10 H10X 1.045(17) . ?
B11 B16 1.764(3) . ?
B11 B15 1.768(3) . ?
B11 B12 1.776(3) . ?
B11 B14 1.777(3) . ?
B11 B13 1.780(3) . ?
B12 B17 1.761(3) . ?
B12 B16 1.772(3) . ?
B12 B13 1.773(3) . ?
B12 H12X 1.07(2) . ?
B13 B14 1.765(3) . ?
B13 B18 1.772(3) . ?
B13 H13X 1.066(19) . ?
B14 B18 1.770(3) . ?
B14 B15 1.772(4) . ?
B14 B19 1.774(3) . ?
B14 H14X 1.09(2) . ?
B15 B19 1.772(3) . ?
B15 B16 1.778(3) . ?
B15 H15X 1.07(2) . ?
B16 B17 1.759(3) . ?
B16 H16X 1.033(18) . ?
B17 B20 1.780(3) . ?
B17 H17X 1.044(18) . ?
B18 B19 1.756(4) . ?
B18 B20 1.760(3) . ?
B18 H18X 1.055(19) . ?
B19 B20 1.755(3) . ?
B19 H19X 1.04(2) . ?
B20 H20X 1.062(18) . ?

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
C5 S1 B1 106.06(8) . . ?
C6 S2 B11 107.63(8) . . ?
C7 N1 C5 113.11(14) . . ?
C6 N2 C5 114.22(14) . . ?
C7 N3 C6 112.71(14) . . ?
B10 C1 B8 64.25(12) . . ?
B10 C1 B2 114.92(15) . . ?
B8 C1 B2 114.83(14) . . ?
B10 C1 B7 62.54(12) . . ?
B8 C1 B7 115.95(15) . . ?
B2 C1 B7 62.87(12) . . ?
B10 C1 B3 116.11(15) . . ?
B8 C1 B3 62.41(12) . . ?
B2 C1 B3 63.10(12) . . ?
B7 C1 B3 115.80(14) . . ?
B10 C1 H1 117.2(12) . . ?
B8 C1 H1 116.0(13) . . ?
B2 C1 H1 118.3(12) . . ?
B7 C1 H1 118.4(13) . . ?
B3 C1 H1 116.1(12) . . ?
B10 C2 B8 64.02(12) . . ?
B10 C2 B5 114.62(15) . . ?
B8 C2 B5 114.44(14) . . ?
B10 C2 B9 62.42(12) . . ?
B8 C2 B9 115.61(15) . . ?
B5 C2 B9 62.90(12) . . ?
B10 C2 B4 115.67(14) . . ?
B8 C2 B4 62.27(12) . . ?
B5 C2 B4 62.91(11) . . ?
B9 C2 B4 115.57(14) . . ?
B10 C2 H2 118.2(12) . . ?
B8 C2 H2 117.1(12) . . ?
B5 C2 H2 117.5(12) . . ?
B9 C2 H2 118.1(12) . . ?
B4 C2 H2 116.1(12) . . ?
B20 C3 B17 63.85(12) . . ?
B20 C3 B13 114.83(15) . . ?
B17 C3 B13 114.39(14) . . ?
B20 C3 B18 62.75(13) . . ?
B17 C3 B18 115.68(15) . . ?
B13 C3 B18 62.86(12) . . ?
B20 C3 B12 115.56(14) . . ?
B17 C3 B12 62.38(11) . . ?
B13 C3 B12 62.59(11) . . ?
B18 C3 B12 115.23(14) . . ?
B20 C3 H4 118.6(12) . . ?
B17 C3 H4 116.7(11) . . ?
B13 C3 H4 117.4(12) . . ?
B18 C3 H4 118.8(11) . . ?
B12 C3 H4 115.6(11) . . ?
B20 C4 B17 63.80(12) . . ?
B20 C4 B15 114.96(17) . . ?
B17 C4 B15 114.76(14) . . ?
B20 C4 B19 62.58(13) . . ?
B17 C4 B19 115.47(16) . . ?
B15 C4 B19 62.87(14) . . ?
B20 C4 B16 115.60(15) . . ?
B17 C4 B16 62.38(12) . . ?
B15 C4 B16 62.97(12) . . ?
B19 C4 B16 115.35(15) . . ?
B20 C4 H3 117.3(13) . . ?
B17 C4 H3 118.8(13) . . ?
B15 C4 H3 116.7(13) . . ?
B19 C4 H3 116.1(13) . . ?
B16 C4 H3 118.0(13) . . ?
N2 C5 N1 125.73(15) . . ?
N2 C5 S1 114.60(12) . . ?
N1 C5 S1 119.66(12) . . ?
N2 C6 N3 125.55(14) . . ?
N2 C6 S2 122.65(12) . . ?
N3 C6 S2 111.78(12) . . ?
N3 C7 N1 128.60(16) . . ?
N3 C7 Cl1 115.85(13) . . ?
N1 C7 Cl1 115.56(13) . . ?
B3 B1 B2 60.17(12) . . ?
B3 B1 B5 107.73(13) . . ?
B2 B1 B5 106.98(14) . . ?
B3 B1 B4 59.96(11) . . ?
B2 B1 B4 107.66(14) . . ?
B5 B1 B4 59.92(11) . . ?
B3 B1 B6 108.38(14) . . ?
B2 B1 B6 59.79(12) . . ?
B5 B1 B6 59.67(12) . . ?
B4 B1 B6 108.04(14) . . ?
B3 B1 S1 126.82(13) . . ?
B2 B1 S1 118.19(12) . . ?
B5 B1 S1 120.82(13) . . ?
B4 B1 S1 128.80(13) . . ?
B6 B1 S1 113.79(12) . . ?
C1 B2 B7 59.05(11) . . ?
C1 B2 B6 104.50(14) . . ?
B7 B2 B6 59.98(12) . . ?
C1 B2 B1 104.54(14) . . ?
B7 B2 B1 108.61(15) . . ?
B6 B2 B1 60.28(12) . . ?
C1 B2 B3 59.20(12) . . ?
B7 B2 B3 109.40(14) . . ?
B6 B2 B3 108.54(15) . . ?
B1 B2 B3 59.89(11) . . ?
C1 B2 H2X 120.0(11) . . ?
B7 B2 H2X 119.7(11) . . ?
B6 B2 H2X 126.6(11) . . ?
B1 B2 H2X 125.9(10) . . ?
B3 B2 H2X 118.5(11) . . ?
C1 B3 B8 58.00(11) . . ?
C1 B3 B1 103.44(14) . . ?
B8 B3 B1 107.38(14) . . ?
C1 B3 B4 103.46(14) . . ?
B8 B3 B4 59.57(11) . . ?
B1 B3 B4 60.19(11) . . ?
C1 B3 B2 57.70(11) . . ?
B8 B3 B2 106.72(14) . . ?
B1 B3 B2 59.95(11) . . ?
B4 B3 B2 107.67(15) . . ?
C1 B3 H3X 118.8(10) . . ?
B8 B3 H3X 118.9(10) . . ?
B1 B3 H3X 128.7(10) . . ?
B4 B3 H3X 127.7(10) . . ?
B2 B3 H3X 120.2(10) . . ?
C2 B4 B8 58.20(11) . . ?
C2 B4 B5 58.01(11) . . ?
B8 B4 B5 107.05(15) . . ?
C2 B4 B3 103.91(14) . . ?
B8 B4 B3 59.80(11) . . ?
B5 B4 B3 107.64(15) . . ?
C2 B4 B1 103.68(14) . . ?
B8 B4 B1 107.29(15) . . ?
B5 B4 B1 59.91(11) . . ?
B3 B4 B1 59.85(11) . . ?
C2 B4 H4X 118.4(10) . . ?
B8 B4 H4X 117.5(10) . . ?
B5 B4 H4X 121.3(10) . . ?
B3 B4 H4X 126.8(10) . . ?
B1 B4 H4X 129.7(10) . . ?
C2 B5 B6 104.55(15) . . ?
C2 B5 B9 58.91(12) . . ?
B6 B5 B9 59.86(12) . . ?
C2 B5 B1 104.69(14) . . ?
B6 B5 B1 60.32(12) . . ?
B9 B5 B1 108.40(15) . . ?
C2 B5 B4 59.08(11) . . ?
B6 B5 B4 108.76(15) . . ?
B9 B5 B4 109.09(15) . . ?
B1 B5 B4 60.16(11) . . ?
C2 B5 H5X 121.5(10) . . ?
B6 B5 H5X 125.4(10) . . ?
B9 B5 H5X 120.6(10) . . ?
B1 B5 H5X 124.6(10) . . ?
B4 B5 H5X 118.9(10) . . ?
B9 B6 B5 60.14(12) . . ?
B9 B6 B7 59.69(12) . . ?
B5 B6 B7 107.72(14) . . ?
B9 B6 B2 107.47(14) . . ?
B5 B6 B2 107.37(15) . . ?
B7 B6 B2 59.89(12) . . ?
B9 B6 B1 108.38(15) . . ?
B5 B6 B1 60.01(11) . . ?
B7 B6 B1 108.26(15) . . ?
B2 B6 B1 59.94(11) . . ?
B9 B6 H6X 122.6(10) . . ?
B5 B6 H6X 122.9(10) . . ?
B7 B6 H6X 121.4(10) . . ?
B2 B6 H6X 121.1(11) . . ?
B1 B6 H6X 121.1(10) . . ?
C1 B7 B10 57.98(11) . . ?
C1 B7 B9 103.84(15) . . ?
B10 B7 B9 59.97(12) . . ?
C1 B7 B2 58.08(11) . . ?
B10 B7 B2 107.17(15) . . ?
B9 B7 B2 107.96(15) . . ?
C1 B7 B6 103.88(14) . . ?
B10 B7 B6 107.72(15) . . ?
B9 B7 B6 60.07(12) . . ?
B2 B7 B6 60.13(12) . . ?
C1 B7 H7X 118.2(11) . . ?
B10 B7 H7X 117.3(11) . . ?
B9 B7 H7X 127.0(12) . . ?
B2 B7 H7X 120.9(12) . . ?
B6 B7 H7X 129.6(11) . . ?
C1 B8 C2 100.15(15) . . ?
C1 B8 B4 105.48(14) . . ?
C2 B8 B4 59.53(11) . . ?
C1 B8 B3 59.59(12) . . ?
C2 B8 B3 105.56(14) . . ?
B4 B8 B3 60.63(11) . . ?
C1 B8 B10 57.65(11) . . ?
C2 B8 B10 57.95(12) . . ?
B4 B8 B10 108.41(15) . . ?
B3 B8 B10 108.32(15) . . ?
C1 B8 H8X 124.1(10) . . ?
C2 B8 H8X 125.5(11) . . ?
B4 B8 H8X 123.9(10) . . ?
B3 B8 H8X 122.9(10) . . ?
B10 B8 H8X 118.9(10) . . ?
C2 B9 B10 58.26(12) . . ?
C2 B9 B7 104.21(15) . . ?
B10 B9 B7 59.87(12) . . ?
C2 B9 B6 104.12(14) . . ?
B10 B9 B6 107.77(15) . . ?
B7 B9 B6 60.23(12) . . ?
C2 B9 B5 58.20(11) . . ?
B10 B9 B5 107.32(15) . . ?
B7 B9 B5 108.03(15) . . ?
B6 B9 B5 60.00(12) . . ?
C2 B9 H9X 120.4(11) . . ?
B10 B9 H9X 120.1(10) . . ?
B7 B9 H9X 126.3(11) . . ?
B6 B9 H9X 126.3(10) . . ?
B5 B9 H9X 120.0(10) . . ?
C1 B10 C2 100.55(14) . . ?
C1 B10 B7 59.48(12) . . ?
C2 B10 B7 105.24(14) . . ?
C1 B10 B9 105.13(14) . . ?
C2 B10 B9 59.32(12) . . ?
B7 B10 B9 60.16(13) . . ?
C1 B10 B8 58.10(12) . . ?
C2 B10 B8 58.03(12) . . ?
B7 B10 B8 108.38(14) . . ?
B9 B10 B8 108.14(15) . . ?
C1 B10 H10X 123.5(10) . . ?
C2 B10 H10X 122.3(10) . . ?
B7 B10 H10X 127.8(10) . . ?
B9 B10 H10X 127.2(10) . . ?
B8 B10 H10X 114.1(10) . . ?
B16 B11 B15 60.43(13) . . ?
B16 B11 B12 60.07(11) . . ?
B15 B11 B12 108.22(14) . . ?
B16 B11 B14 108.39(14) . . ?
B15 B11 B14 59.96(13) . . ?
B12 B11 B14 107.92(14) . . ?
B16 B11 B13 107.61(14) . . ?
B15 B11 B13 107.23(14) . . ?
B12 B11 B13 59.80(11) . . ?
B14 B11 B13 59.49(12) . . ?
B16 B11 S2 128.25(13) . . ?
B15 B11 S2 118.44(13) . . ?
B12 B11 S2 128.68(12) . . ?
B14 B11 S2 112.98(13) . . ?
B13 B11 S2 119.53(13) . . ?
C3 B12 B17 58.00(11) . . ?
C3 B12 B16 103.58(14) . . ?
B17 B12 B16 59.71(12) . . ?
C3 B12 B13 58.24(11) . . ?
B17 B12 B13 107.17(13) . . ?
B16 B12 B13 107.60(14) . . ?
C3 B12 B11 103.95(13) . . ?
B17 B12 B11 107.29(14) . . ?
B16 B12 B11 59.64(11) . . ?
B13 B12 B11 60.21(11) . . ?
C3 B12 H12X 120.6(10) . . ?
B17 B12 H12X 118.2(10) . . ?
B16 B12 H12X 125.2(10) . . ?
B13 B12 H12X 122.2(10) . . ?
B11 B12 H12X 127.9(10) . . ?
C3 B13 B14 104.52(15) . . ?
C3 B13 B18 58.63(11) . . ?
B14 B13 B18 60.05(13) . . ?
C3 B13 B12 59.17(11) . . ?
B14 B13 B12 108.62(15) . . ?
B18 B13 B12 108.88(14) . . ?
C3 B13 B11 104.48(14) . . ?
B14 B13 B11 60.17(11) . . ?
B18 B13 B11 108.21(15) . . ?
B12 B13 B11 59.99(11) . . ?
C3 B13 H13X 120.1(10) . . ?
B14 B13 H13X 127.1(10) . . ?
B18 B13 H13X 121.0(10) . . ?
B12 B13 H13X 117.7(10) . . ?
B11 B13 H13X 125.3(10) . . ?
B13 B14 B18 60.17(13) . . ?
B13 B14 B15 107.76(15) . . ?
B18 B14 B15 107.59(16) . . ?
B13 B14 B19 107.54(15) . . ?
B18 B14 B19 59.43(13) . . ?
B15 B14 B19 59.97(14) . . ?
B13 B14 B11 60.34(11) . . ?
B18 B14 B11 108.44(15) . . ?
B15 B14 B11 59.78(12) . . ?
B19 B14 B11 107.90(16) . . ?
B13 B14 H14X 119.5(11) . . ?
B18 B14 H14X 121.6(11) . . ?
B15 B14 H14X 123.5(11) . . ?
B19 B14 H14X 124.2(11) . . ?
B11 B14 H14X 120.3(11) . . ?
C4 B15 B11 104.27(15) . . ?
C4 B15 B19 58.65(13) . . ?
B11 B15 B19 108.37(16) . . ?
C4 B15 B14 104.33(16) . . ?
B11 B15 B14 60.26(12) . . ?
B19 B15 B14 60.07(14) . . ?
C4 B15 B16 58.78(12) . . ?
B11 B15 B16 59.67(11) . . ?
B19 B15 B16 108.40(15) . . ?
B14 B15 B16 108.02(15) . . ?
C4 B15 H15X 121.2(11) . . ?
B11 B15 H15X 124.6(11) . . ?
B19 B15 H15X 121.2(11) . . ?
B14 B15 H15X 126.4(11) . . ?
B16 B15 H15X 118.7(11) . . ?
C4 B16 B17 58.33(11) . . ?
C4 B16 B11 104.05(15) . . ?
B17 B16 B11 107.91(14) . . ?
C4 B16 B12 104.08(14) . . ?
B17 B16 B12 59.84(12) . . ?
B11 B16 B12 60.30(11) . . ?
C4 B16 B15 58.25(12) . . ?
B17 B16 B15 107.50(15) . . ?
B11 B16 B15 59.90(12) . . ?
B12 B16 B15 107.98(15) . . ?
C4 B16 H16X 119.7(11) . . ?
B17 B16 H16X 118.5(11) . . ?
B11 B16 H16X 127.7(11) . . ?
B12 B16 H16X 126.1(11) . . ?
B15 B16 H16X 120.9(11) . . ?
C3 B17 C4 100.24(14) . . ?
C3 B17 B16 105.38(14) . . ?
C4 B17 B16 59.30(12) . . ?
C3 B17 B12 59.62(11) . . ?
C4 B17 B12 105.29(15) . . ?
B16 B17 B12 60.45(12) . . ?
C3 B17 B20 57.94(11) . . ?
C4 B17 B20 57.82(12) . . ?
B16 B17 B20 108.11(15) . . ?
B12 B17 B20 108.41(14) . . ?
C3 B17 H17X 123.8(10) . . ?
C4 B17 H17X 124.6(10) . . ?
B16 B17 H17X 125.2(10) . . ?
B12 B17 H17X 124.6(10) . . ?
B20 B17 H17X 117.2(10) . . ?
C3 B18 B19 104.13(15) . . ?
C3 B18 B20 58.09(11) . . ?
B19 B18 B20 59.89(13) . . ?
C3 B18 B14 104.22(14) . . ?
B19 B18 B14 60.40(14) . . ?
B20 B18 B14 107.92(16) . . ?
C3 B18 B13 58.52(11) . . ?
B19 B18 B13 108.00(15) . . ?
B20 B18 B13 107.43(14) . . ?
B14 B18 B13 59.78(12) . . ?
C3 B18 H18X 119.4(11) . . ?
B19 B18 H18X 127.0(11) . . ?
B20 B18 H18X 119.7(11) . . ?
B14 B18 H18X 127.1(11) . . ?
B13 B18 H18X 119.6(11) . . ?
C4 B19 B20 58.12(12) . . ?
C4 B19 B18 104.25(15) . . ?
B20 B19 B18 60.16(13) . . ?
C4 B19 B15 58.48(13) . . ?
B20 B19 B15 107.65(16) . . ?
B18 B19 B15 108.19(16) . . ?
C4 B19 B14 104.13(14) . . ?
B20 B19 B14 107.96(16) . . ?
B18 B19 B14 60.17(14) . . ?
B15 B19 B14 59.97(13) . . ?
C4 B19 H19X 120.2(12) . . ?
B20 B19 H19X 118.7(12) . . ?
B18 B19 H19X 125.5(11) . . ?
B15 B19 H19X 120.9(11) . . ?
B14 B19 H19X 127.3(12) . . ?
C4 B20 C3 100.87(14) . . ?
C4 B20 B19 59.30(13) . . ?
C3 B20 B19 105.01(15) . . ?
C4 B20 B18 104.99(15) . . ?
C3 B20 B18 59.16(12) . . ?
B19 B20 B18 59.95(14) . . ?
C4 B20 B17 58.38(12) . . ?
C3 B20 B17 58.21(11) . . ?
B19 B20 B17 108.34(15) . . ?
B18 B20 B17 108.11(14) . . ?
C4 B20 H20X 123.0(10) . . ?
C3 B20 H20X 125.0(10) . . ?
B19 B20 H20X 124.6(10) . . ?
B18 B20 H20X 126.0(10) . . ?
B17 B20 H20X 117.0(10) . . ?

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
C6 N2 C5 N1 2.8(2) . . . . ?
C6 N2 C5 S1 -178.22(12) . . . . ?
C7 N1 C5 N2 -2.0(2) . . . . ?
C7 N1 C5 S1 179.07(13) . . . . ?
B1 S1 C5 N2 169.47(12) . . . . ?
B1 S1 C5 N1 -11.52(16) . . . . ?
C5 N2 C6 N3 -1.3(2) . . . . ?
C5 N2 C6 S2 177.16(12) . . . . ?
C7 N3 C6 N2 -0.8(2) . . . . ?
C7 N3 C6 S2 -179.39(12) . . . . ?
B11 S2 C6 N2 2.54(17) . . . . ?
B11 S2 C6 N3 -178.83(12) . . . . ?
C6 N3 C7 N1 1.8(3) . . . . ?
C6 N3 C7 Cl1 -178.49(12) . . . . ?
C5 N1 C7 N3 -0.5(3) . . . . ?
C5 N1 C7 Cl1 179.79(12) . . . . ?
C5 S1 B1 B3 -37.01(17) . . . . ?
C5 S1 B1 B2 -109.32(14) . . . . ?
C5 S1 B1 B5 115.80(14) . . . . ?
C5 S1 B1 B4 41.42(18) . . . . ?
C5 S1 B1 B6 -176.51(12) . . . . ?
B10 C1 B2 B7 -35.97(16) . . . . ?
B8 C1 B2 B7 -107.74(17) . . . . ?
B3 C1 B2 B7 -143.94(15) . . . . ?
B10 C1 B2 B6 4.8(2) . . . . ?
B8 C1 B2 B6 -67.00(19) . . . . ?
B7 C1 B2 B6 40.74(14) . . . . ?
B3 C1 B2 B6 -103.19(15) . . . . ?
B10 C1 B2 B1 67.26(19) . . . . ?
B8 C1 B2 B1 -4.5(2) . . . . ?
B7 C1 B2 B1 103.23(16) . . . . ?
B3 C1 B2 B1 -40.71(13) . . . . ?
B10 C1 B2 B3 107.97(17) . . . . ?
B8 C1 B2 B3 36.20(15) . . . . ?
B7 C1 B2 B3 143.94(15) . . . . ?
B3 B1 B2 C1 40.37(13) . . . . ?
B5 B1 B2 C1 -60.70(18) . . . . ?
B4 B1 B2 C1 2.38(19) . . . . ?
B6 B1 B2 C1 -98.62(15) . . . . ?
S1 B1 B2 C1 158.82(13) . . . . ?
B3 B1 B2 B7 102.12(16) . . . . ?
B5 B1 B2 B7 1.06(19) . . . . ?
B4 B1 B2 B7 64.14(18) . . . . ?
B6 B1 B2 B7 -36.86(14) . . . . ?
S1 B1 B2 B7 -139.43(14) . . . . ?
B3 B1 B2 B6 138.98(14) . . . . ?
B5 B1 B2 B6 37.92(13) . . . . ?
B4 B1 B2 B6 101.00(15) . . . . ?
S1 B1 B2 B6 -102.56(15) . . . . ?
B5 B1 B2 B3 -101.06(15) . . . . ?
B4 B1 B2 B3 -37.98(13) . . . . ?
B6 B1 B2 B3 -138.98(14) . . . . ?
S1 B1 B2 B3 118.45(15) . . . . ?
B10 C1 B3 B8 36.68(15) . . . . ?
B2 C1 B3 B8 142.79(15) . . . . ?
B7 C1 B3 B8 107.21(17) . . . . ?
B10 C1 B3 B1 -65.61(19) . . . . ?
B8 C1 B3 B1 -102.29(15) . . . . ?
B2 C1 B3 B1 40.51(13) . . . . ?
B7 C1 B3 B1 4.9(2) . . . . ?
B10 C1 B3 B4 -3.5(2) . . . . ?
B8 C1 B3 B4 -40.21(14) . . . . ?
B2 C1 B3 B4 102.58(15) . . . . ?
B7 C1 B3 B4 66.99(18) . . . . ?
B10 C1 B3 B2 -106.11(18) . . . . ?
B8 C1 B3 B2 -142.79(15) . . . . ?
B7 C1 B3 B2 -35.59(15) . . . . ?
B2 B1 B3 C1 -39.37(13) . . . . ?
B5 B1 B3 C1 60.43(17) . . . . ?
B4 B1 B3 C1 97.99(14) . . . . ?
B6 B1 B3 C1 -2.67(18) . . . . ?
S1 B1 B3 C1 -143.90(14) . . . . ?
B2 B1 B3 B8 -99.63(16) . . . . ?
B5 B1 B3 B8 0.17(19) . . . . ?
B4 B1 B3 B8 37.73(14) . . . . ?
B6 B1 B3 B8 -62.93(18) . . . . ?
S1 B1 B3 B8 155.84(14) . . . . ?
B2 B1 B3 B4 -137.35(14) . . . . ?
B5 B1 B3 B4 -37.56(13) . . . . ?
B6 B1 B3 B4 -100.65(15) . . . . ?
S1 B1 B3 B4 118.11(17) . . . . ?
B5 B1 B3 B2 99.80(15) . . . . ?
B4 B1 B3 B2 137.35(14) . . . . ?
B6 B1 B3 B2 36.70(13) . . . . ?
S1 B1 B3 B2 -104.53(17) . . . . ?
B7 B2 B3 C1 32.36(14) . . . . ?
B6 B2 B3 C1 96.17(15) . . . . ?
B1 B2 B3 C1 133.13(15) . . . . ?
C1 B2 B3 B8 -32.37(13) . . . . ?
B7 B2 B3 B8 -0.01(19) . . . . ?
B6 B2 B3 B8 63.80(17) . . . . ?
B1 B2 B3 B8 100.75(15) . . . . ?
C1 B2 B3 B1 -133.13(15) . . . . ?
B7 B2 B3 B1 -100.76(16) . . . . ?
B6 B2 B3 B1 -36.95(13) . . . . ?
C1 B2 B3 B4 -95.03(15) . . . . ?
B7 B2 B3 B4 -62.67(18) . . . . ?
B6 B2 B3 B4 1.14(18) . . . . ?
B1 B2 B3 B4 38.09(13) . . . . ?
B10 C2 B4 B8 -36.70(15) . . . . ?
B5 C2 B4 B8 -142.56(16) . . . . ?
B9 C2 B4 B8 -106.85(17) . . . . ?
B10 C2 B4 B5 105.86(17) . . . . ?
B8 C2 B4 B5 142.56(16) . . . . ?
B9 C2 B4 B5 35.71(15) . . . . ?
B10 C2 B4 B3 3.5(2) . . . . ?
B8 C2 B4 B3 40.24(14) . . . . ?
B5 C2 B4 B3 -102.33(15) . . . . ?
B9 C2 B4 B3 -66.61(18) . . . . ?
B10 C2 B4 B1 65.36(18) . . . . ?
B8 C2 B4 B1 102.06(15) . . . . ?
B5 C2 B4 B1 -40.50(13) . . . . ?
B9 C2 B4 B1 -4.8(2) . . . . ?
C1 B3 B4 C2 -0.02(17) . . . . ?
B8 B3 B4 C2 -39.44(13) . . . . ?
B1 B3 B4 C2 97.93(15) . . . . ?
B2 B3 B4 C2 59.95(16) . . . . ?
C1 B3 B4 B8 39.42(13) . . . . ?
B1 B3 B4 B8 137.37(15) . . . . ?
B2 B3 B4 B8 99.39(15) . . . . ?
C1 B3 B4 B5 -60.42(17) . . . . ?
B8 B3 B4 B5 -99.84(15) . . . . ?
B1 B3 B4 B5 37.53(13) . . . . ?
B2 B3 B4 B5 -0.45(18) . . . . ?
C1 B3 B4 B1 -97.95(15) . . . . ?
B8 B3 B4 B1 -137.37(15) . . . . ?
B2 B3 B4 B1 -37.98(13) . . . . ?
B3 B1 B4 C2 -98.32(15) . . . . ?
B2 B1 B4 C2 -60.24(17) . . . . ?
B5 B1 B4 C2 39.54(13) . . . . ?
B6 B1 B4 C2 2.91(18) . . . . ?
S1 B1 B4 C2 146.64(14) . . . . ?
B3 B1 B4 B8 -37.81(13) . . . . ?
B2 B1 B4 B8 0.27(18) . . . . ?
B5 B1 B4 B8 100.05(15) . . . . ?
B6 B1 B4 B8 63.42(17) . . . . ?
S1 B1 B4 B8 -152.85(14) . . . . ?
B3 B1 B4 B5 -137.86(15) . . . . ?
B2 B1 B4 B5 -99.78(15) . . . . ?
B6 B1 B4 B5 -36.63(14) . . . . ?
S1 B1 B4 B5 107.10(17) . . . . ?
B2 B1 B4 B3 38.08(14) . . . . ?
B5 B1 B4 B3 137.86(15) . . . . ?
B6 B1 B4 B3 101.23(15) . . . . ?
S1 B1 B4 B3 -115.04(17) . . . . ?
B10 C2 B5 B6 -4.10(19) . . . . ?
B8 C2 B5 B6 67.18(18) . . . . ?
B9 C2 B5 B6 -40.33(14) . . . . ?
B4 C2 B5 B6 103.41(15) . . . . ?
B10 C2 B5 B9 36.23(15) . . . . ?
B8 C2 B5 B9 107.51(17) . . . . ?
B4 C2 B5 B9 143.74(15) . . . . ?
B10 C2 B5 B1 -66.66(18) . . . . ?
B8 C2 B5 B1 4.6(2) . . . . ?
B9 C2 B5 B1 -102.89(16) . . . . ?
B4 C2 B5 B1 40.84(13) . . . . ?
B10 C2 B5 B4 -107.50(16) . . . . ?
B8 C2 B5 B4 -36.23(15) . . . . ?
B9 C2 B5 B4 -143.74(15) . . . . ?
B3 B1 B5 C2 -2.73(18) . . . . ?
B2 B1 B5 C2 60.63(17) . . . . ?
B4 B1 B5 C2 -40.30(13) . . . . ?
B6 B1 B5 C2 98.60(15) . . . . ?
S1 B1 B5 C2 -160.14(13) . . . . ?
B3 B1 B5 B6 -101.33(15) . . . . ?
B2 B1 B5 B6 -37.97(14) . . . . ?
B4 B1 B5 B6 -138.90(15) . . . . ?
S1 B1 B5 B6 101.25(15) . . . . ?
B3 B1 B5 B9 -64.34(18) . . . . ?
B2 B1 B5 B9 -0.98(19) . . . . ?
B4 B1 B5 B9 -101.91(16) . . . . ?
B6 B1 B5 B9 36.99(14) . . . . ?
S1 B1 B5 B9 138.24(14) . . . . ?
B3 B1 B5 B4 37.57(14) . . . . ?
B2 B1 B5 B4 100.93(15) . . . . ?
B6 B1 B5 B4 138.90(15) . . . . ?
S1 B1 B5 B4 -119.84(16) . . . . ?
B8 B4 B5 C2 32.71(13) . . . . ?
B3 B4 B5 C2 95.67(15) . . . . ?
B1 B4 B5 C2 133.17(15) . . . . ?
C2 B4 B5 B6 -96.08(15) . . . . ?
B8 B4 B5 B6 -63.37(17) . . . . ?
B3 B4 B5 B6 -0.41(18) . . . . ?
B1 B4 B5 B6 37.10(13) . . . . ?
C2 B4 B5 B9 -32.41(14) . . . . ?
B8 B4 B5 B9 0.30(19) . . . . ?
B3 B4 B5 B9 63.25(17) . . . . ?
B1 B4 B5 B9 100.76(16) . . . . ?
C2 B4 B5 B1 -133.17(15) . . . . ?
B8 B4 B5 B1 -100.46(15) . . . . ?
B3 B4 B5 B1 -37.51(13) . . . . ?
C2 B5 B6 B9 39.85(14) . . . . ?
B1 B5 B6 B9 138.69(15) . . . . ?
B4 B5 B6 B9 101.66(16) . . . . ?
C2 B5 B6 B7 2.43(19) . . . . ?
B9 B5 B6 B7 -37.42(14) . . . . ?
B1 B5 B6 B7 101.27(16) . . . . ?
B4 B5 B6 B7 64.24(18) . . . . ?
C2 B5 B6 B2 -60.70(17) . . . . ?
B9 B5 B6 B2 -100.55(15) . . . . ?
B1 B5 B6 B2 38.14(13) . . . . ?
B4 B5 B6 B2 1.11(18) . . . . ?
C2 B5 B6 B1 -98.83(14) . . . . ?
B9 B5 B6 B1 -138.69(15) . . . . ?
B4 B5 B6 B1 -37.03(13) . . . . ?
C1 B2 B6 B9 -2.84(19) . . . . ?
B7 B2 B6 B9 37.43(14) . . . . ?
B1 B2 B6 B9 -101.52(16) . . . . ?
B3 B2 B6 B9 -64.74(18) . . . . ?
C1 B2 B6 B5 60.51(17) . . . . ?
B7 B2 B6 B5 100.79(15) . . . . ?
B1 B2 B6 B5 -38.17(13) . . . . ?
B3 B2 B6 B5 -1.39(18) . . . . ?
C1 B2 B6 B7 -40.27(13) . . . . ?
B1 B2 B6 B7 -138.96(15) . . . . ?
B3 B2 B6 B7 -102.17(15) . . . . ?
C1 B2 B6 B1 98.68(15) . . . . ?
B7 B2 B6 B1 138.96(15) . . . . ?
B3 B2 B6 B1 36.78(13) . . . . ?
B3 B1 B6 B9 63.11(18) . . . . ?
B2 B1 B6 B9 99.97(16) . . . . ?
B5 B1 B6 B9 -37.11(14) . . . . ?
B4 B1 B6 B9 -0.36(19) . . . . ?
S1 B1 B6 B9 -150.11(13) . . . . ?
B3 B1 B6 B5 100.22(15) . . . . ?
B2 B1 B6 B5 137.08(14) . . . . ?
B4 B1 B6 B5 36.74(13) . . . . ?
S1 B1 B6 B5 -113.00(14) . . . . ?
B3 B1 B6 B7 -0.13(19) . . . . ?
B2 B1 B6 B7 36.74(14) . . . . ?
B5 B1 B6 B7 -100.34(16) . . . . ?
B4 B1 B6 B7 -63.60(18) . . . . ?
S1 B1 B6 B7 146.65(13) . . . . ?
B3 B1 B6 B2 -36.86(13) . . . . ?
B5 B1 B6 B2 -137.08(14) . . . . ?
B4 B1 B6 B2 -100.34(15) . . . . ?
S1 B1 B6 B2 109.92(14) . . . . ?
B8 C1 B7 B10 -37.12(15) . . . . ?
B2 C1 B7 B10 -143.11(16) . . . . ?
B3 C1 B7 B10 -107.44(17) . . . . ?
B10 C1 B7 B9 40.36(13) . . . . ?
B8 C1 B7 B9 3.23(19) . . . . ?
B2 C1 B7 B9 -102.75(15) . . . . ?
B3 C1 B7 B9 -67.08(18) . . . . ?
B10 C1 B7 B2 143.11(16) . . . . ?
B8 C1 B7 B2 105.99(16) . . . . ?
B3 C1 B7 B2 35.67(15) . . . . ?
B10 C1 B7 B6 102.43(16) . . . . ?
B8 C1 B7 B6 65.30(18) . . . . ?
B2 C1 B7 B6 -40.68(13) . . . . ?
B3 C1 B7 B6 -5.0(2) . . . . ?
B6 B2 B7 C1 -133.13(15) . . . . ?
B1 B2 B7 C1 -96.14(16) . . . . ?
B3 B2 B7 C1 -32.42(14) . . . . ?
C1 B2 B7 B10 32.18(14) . . . . ?
B6 B2 B7 B10 -100.95(16) . . . . ?
B1 B2 B7 B10 -63.96(19) . . . . ?
B3 B2 B7 B10 -0.2(2) . . . . ?
C1 B2 B7 B9 95.41(16) . . . . ?
B6 B2 B7 B9 -37.72(14) . . . . ?
B1 B2 B7 B9 -0.7(2) . . . . ?
B3 B2 B7 B9 62.99(19) . . . . ?
C1 B2 B7 B6 133.13(15) . . . . ?
B1 B2 B7 B6 36.99(14) . . . . ?
B3 B2 B7 B6 100.71(16) . . . . ?
B9 B6 B7 C1 -98.17(15) . . . . ?
B5 B6 B7 C1 -60.55(17) . . . . ?
B2 B6 B7 C1 39.65(13) . . . . ?
B1 B6 B7 C1 2.89(18) . . . . ?
B9 B6 B7 B10 -37.80(14) . . . . ?
B5 B6 B7 B10 -0.2(2) . . . . ?
B2 B6 B7 B10 100.01(16) . . . . ?
B1 B6 B7 B10 63.25(18) . . . . ?
B5 B6 B7 B9 37.62(14) . . . . ?
B2 B6 B7 B9 137.81(16) . . . . ?
B1 B6 B7 B9 101.06(16) . . . . ?
B9 B6 B7 B2 -137.81(16) . . . . ?
B5 B6 B7 B2 -100.19(16) . . . . ?
B1 B6 B7 B2 -36.76(14) . . . . ?
B10 C1 B8 C2 -41.28(13) . . . . ?
B2 C1 B8 C2 65.72(18) . . . . ?
B7 C1 B8 C2 -4.79(18) . . . . ?
B3 C1 B8 C2 102.18(14) . . . . ?
B10 C1 B8 B4 -102.27(15) . . . . ?
B2 C1 B8 B4 4.7(2) . . . . ?
B7 C1 B8 B4 -65.79(18) . . . . ?
B3 C1 B8 B4 41.18(13) . . . . ?
B10 C1 B8 B3 -143.45(15) . . . . ?
B2 C1 B8 B3 -36.46(15) . . . . ?
B7 C1 B8 B3 -106.97(16) . . . . ?
B2 C1 B8 B10 107.00(17) . . . . ?
B7 C1 B8 B10 36.48(14) . . . . ?
B3 C1 B8 B10 143.45(15) . . . . ?
B10 C2 B8 C1 41.11(12) . . . . ?
B5 C2 B8 C1 -65.60(18) . . . . ?
B9 C2 B8 C1 4.70(18) . . . . ?
B4 C2 B8 C1 -102.08(14) . . . . ?
B10 C2 B8 B4 143.19(15) . . . . ?
B5 C2 B8 B4 36.47(15) . . . . ?
B9 C2 B8 B4 106.78(16) . . . . ?
B10 C2 B8 B3 102.16(16) . . . . ?
B5 C2 B8 B3 -4.5(2) . . . . ?
B9 C2 B8 B3 65.75(19) . . . . ?
B4 C2 B8 B3 -41.02(14) . . . . ?
B5 C2 B8 B10 -106.71(17) . . . . ?
B9 C2 B8 B10 -36.41(14) . . . . ?
B4 C2 B8 B10 -143.19(15) . . . . ?
C2 B4 B8 C1 92.82(15) . . . . ?
B5 B4 B8 C1 60.19(17) . . . . ?
B3 B4 B8 C1 -40.66(14) . . . . ?
B1 B4 B8 C1 -2.83(18) . . . . ?
B5 B4 B8 C2 -32.63(13) . . . . ?
B3 B4 B8 C2 -133.49(16) . . . . ?
B1 B4 B8 C2 -95.65(15) . . . . ?
C2 B4 B8 B3 133.49(16) . . . . ?
B5 B4 B8 B3 100.85(15) . . . . ?
B1 B4 B8 B3 37.83(13) . . . . ?
C2 B4 B8 B10 32.36(13) . . . . ?
B5 B4 B8 B10 -0.27(19) . . . . ?
B3 B4 B8 B10 -101.12(16) . . . . ?
B1 B4 B8 B10 -63.29(17) . . . . ?
B1 B3 B8 C1 95.26(16) . . . . ?
B4 B3 B8 C1 133.27(15) . . . . ?
B2 B3 B8 C1 32.25(14) . . . . ?
C1 B3 B8 C2 -92.79(16) . . . . ?
B1 B3 B8 C2 2.47(19) . . . . ?
B4 B3 B8 C2 40.48(14) . . . . ?
B2 B3 B8 C2 -60.53(18) . . . . ?
C1 B3 B8 B4 -133.27(15) . . . . ?
B1 B3 B8 B4 -38.01(14) . . . . ?
B2 B3 B8 B4 -101.01(15) . . . . ?
C1 B3 B8 B10 -32.00(14) . . . . ?
B1 B3 B8 B10 63.26(18) . . . . ?
B4 B3 B8 B10 101.27(16) . . . . ?
B2 B3 B8 B10 0.25(19) . . . . ?
B8 C2 B9 B10 37.01(15) . . . . ?
B5 C2 B9 B10 142.68(15) . . . . ?
B4 C2 B9 B10 106.97(16) . . . . ?
B10 C2 B9 B7 -40.05(13) . . . . ?
B8 C2 B9 B7 -3.04(19) . . . . ?
B5 C2 B9 B7 102.63(15) . . . . ?
B4 C2 B9 B7 66.92(18) . . . . ?
B10 C2 B9 B6 -102.38(15) . . . . ?
B8 C2 B9 B6 -65.37(18) . . . . ?
B5 C2 B9 B6 40.30(14) . . . . ?
B4 C2 B9 B6 4.6(2) . . . . ?
B10 C2 B9 B5 -142.68(15) . . . . ?
B8 C2 B9 B5 -105.67(16) . . . . ?
B4 C2 B9 B5 -35.72(15) . . . . ?
C1 B7 B9 C2 -0.10(17) . . . . ?
B10 B7 B9 C2 39.25(13) . . . . ?
B2 B7 B9 C2 -60.59(18) . . . . ?
B6 B7 B9 C2 -98.34(15) . . . . ?
C1 B7 B9 B10 -39.36(13) . . . . ?
B2 B7 B9 B10 -99.85(16) . . . . ?
B6 B7 B9 B10 -137.60(16) . . . . ?
C1 B7 B9 B6 98.24(15) . . . . ?
B10 B7 B9 B6 137.60(16) . . . . ?
B2 B7 B9 B6 37.75(14) . . . . ?
C1 B7 B9 B5 60.60(17) . . . . ?
B10 B7 B9 B5 99.96(16) . . . . ?
B2 B7 B9 B5 0.1(2) . . . . ?
B6 B7 B9 B5 -37.64(14) . . . . ?
B5 B6 B9 C2 -39.40(13) . . . . ?
B7 B6 B9 C2 98.50(16) . . . . ?
B2 B6 B9 C2 60.98(18) . . . . ?
B1 B6 B9 C2 -2.35(19) . . . . ?
B5 B6 B9 B10 -100.13(16) . . . . ?
B7 B6 B9 B10 37.77(15) . . . . ?
B2 B6 B9 B10 0.2(2) . . . . ?
B1 B6 B9 B10 -63.08(19) . . . . ?
B5 B6 B9 B7 -137.90(16) . . . . ?
B2 B6 B9 B7 -37.52(14) . . . . ?
B1 B6 B9 B7 -100.85(16) . . . . ?
B7 B6 B9 B5 137.90(16) . . . . ?
B2 B6 B9 B5 100.38(16) . . . . ?
B1 B6 B9 B5 37.05(14) . . . . ?
B6 B5 B9 C2 133.59(15) . . . . ?
B1 B5 B9 C2 96.39(15) . . . . ?
B4 B5 B9 C2 32.48(14) . . . . ?
C2 B5 B9 B10 -32.69(14) . . . . ?
B6 B5 B9 B10 100.90(16) . . . . ?
B1 B5 B9 B10 63.71(18) . . . . ?
B4 B5 B9 B10 -0.2(2) . . . . ?
C2 B5 B9 B7 -95.85(16) . . . . ?
B6 B5 B9 B7 37.74(14) . . . . ?
B1 B5 B9 B7 0.5(2) . . . . ?
B4 B5 B9 B7 -63.37(18) . . . . ?
C2 B5 B9 B6 -133.59(15) . . . . ?
B1 B5 B9 B6 -37.19(14) . . . . ?
B4 B5 B9 B6 -101.11(16) . . . . ?
B8 C1 B10 C2 41.38(13) . . . . ?
B2 C1 B10 C2 -65.48(19) . . . . ?
B7 C1 B10 C2 -101.57(15) . . . . ?
B3 C1 B10 C2 5.4(2) . . . . ?
B8 C1 B10 B7 142.95(15) . . . . ?
B2 C1 B10 B7 36.09(16) . . . . ?
B3 C1 B10 B7 106.95(17) . . . . ?
B8 C1 B10 B9 102.22(16) . . . . ?
B2 C1 B10 B9 -4.6(2) . . . . ?
B7 C1 B10 B9 -40.74(14) . . . . ?
B3 C1 B10 B9 66.2(2) . . . . ?
B2 C1 B10 B8 -106.86(17) . . . . ?
B7 C1 B10 B8 -142.95(15) . . . . ?
B3 C1 B10 B8 -36.00(15) . . . . ?
B8 C2 B10 C1 -41.42(13) . . . . ?
B5 C2 B10 C1 65.02(18) . . . . ?
B9 C2 B10 C1 101.43(15) . . . . ?
B4 C2 B10 C1 -5.4(2) . . . . ?
B8 C2 B10 B7 -102.43(15) . . . . ?
B5 C2 B10 B7 4.0(2) . . . . ?
B9 C2 B10 B7 40.42(14) . . . . ?
B4 C2 B10 B7 -66.38(19) . . . . ?
B8 C2 B10 B9 -142.85(15) . . . . ?
B5 C2 B10 B9 -36.41(15) . . . . ?
B4 C2 B10 B9 -106.81(17) . . . . ?
B5 C2 B10 B8 106.44(16) . . . . ?
B9 C2 B10 B8 142.85(15) . . . . ?
B4 C2 B10 B8 36.05(15) . . . . ?
B9 B7 B10 C1 -133.43(15) . . . . ?
B2 B7 B10 C1 -32.23(14) . . . . ?
B6 B7 B10 C1 -95.58(16) . . . . ?
C1 B7 B10 C2 93.42(15) . . . . ?
B9 B7 B10 C2 -40.01(14) . . . . ?
B2 B7 B10 C2 61.20(18) . . . . ?
B6 B7 B10 C2 -2.16(19) . . . . ?
C1 B7 B10 B9 133.43(15) . . . . ?
B2 B7 B10 B9 101.20(16) . . . . ?
B6 B7 B10 B9 37.85(14) . . . . ?
C1 B7 B10 B8 32.62(14) . . . . ?
B9 B7 B10 B8 -100.81(16) . . . . ?
B2 B7 B10 B8 0.4(2) . . . . ?
B6 B7 B10 B8 -62.97(19) . . . . ?
C2 B9 B10 C1 -93.45(15) . . . . ?
B7 B9 B10 C1 40.40(14) . . . . ?
B6 B9 B10 C1 2.5(2) . . . . ?
B5 B9 B10 C1 -60.79(19) . . . . ?
B7 B9 B10 C2 133.84(15) . . . . ?
B6 B9 B10 C2 95.91(16) . . . . ?
B5 B9 B10 C2 32.66(13) . . . . ?
C2 B9 B10 B7 -133.84(15) . . . . ?
B6 B9 B10 B7 -37.93(14) . . . . ?
B5 B9 B10 B7 -101.18(16) . . . . ?
C2 B9 B10 B8 -32.62(14) . . . . ?
B7 B9 B10 B8 101.22(16) . . . . ?
B6 B9 B10 B8 63.29(19) . . . . ?
B5 B9 B10 B8 0.0(2) . . . . ?
C2 B8 B10 C1 129.99(15) . . . . ?
B4 B8 B10 C1 97.01(15) . . . . ?
B3 B8 B10 C1 32.75(14) . . . . ?
C1 B8 B10 C2 -129.99(15) . . . . ?
B4 B8 B10 C2 -32.98(13) . . . . ?
B3 B8 B10 C2 -97.24(15) . . . . ?
C1 B8 B10 B7 -33.16(14) . . . . ?
C2 B8 B10 B7 96.84(16) . . . . ?
B4 B8 B10 B7 63.86(19) . . . . ?
B3 B8 B10 B7 -0.4(2) . . . . ?
C1 B8 B10 B9 -96.87(16) . . . . ?
C2 B8 B10 B9 33.12(14) . . . . ?
B4 B8 B10 B9 0.14(19) . . . . ?
B3 B8 B10 B9 -64.12(19) . . . . ?
C6 S2 B11 B16 -36.52(18) . . . . ?
C6 S2 B11 B15 -109.81(14) . . . . ?
C6 S2 B11 B12 42.94(17) . . . . ?
C6 S2 B11 B14 -176.93(13) . . . . ?
C6 S2 B11 B13 116.25(13) . . . . ?
B20 C3 B12 B17 -36.73(15) . . . . ?
B13 C3 B12 B17 -142.77(15) . . . . ?
B18 C3 B12 B17 -107.10(17) . . . . ?
B20 C3 B12 B16 3.56(19) . . . . ?
B17 C3 B12 B16 40.28(14) . . . . ?
B13 C3 B12 B16 -102.49(15) . . . . ?
B18 C3 B12 B16 -66.82(18) . . . . ?
B20 C3 B12 B13 106.05(17) . . . . ?
B17 C3 B12 B13 142.77(15) . . . . ?
B18 C3 B12 B13 35.67(15) . . . . ?
B20 C3 B12 B11 65.15(18) . . . . ?
B17 C3 B12 B11 101.87(15) . . . . ?
B13 C3 B12 B11 -40.90(13) . . . . ?
B18 C3 B12 B11 -5.23(19) . . . . ?
B16 B11 B12 C3 -97.75(14) . . . . ?
B15 B11 B12 C3 -59.84(17) . . . . ?
B14 B11 B12 C3 3.58(18) . . . . ?
B13 B11 B12 C3 39.90(12) . . . . ?
S2 B11 B12 C3 145.24(14) . . . . ?
B16 B11 B12 B17 -37.39(13) . . . . ?
B15 B11 B12 B17 0.52(18) . . . . ?
B14 B11 B12 B17 63.93(17) . . . . ?
B13 B11 B12 B17 100.26(15) . . . . ?
S2 B11 B12 B17 -154.40(13) . . . . ?
B15 B11 B12 B16 37.91(14) . . . . ?
B14 B11 B12 B16 101.33(16) . . . . ?
B13 B11 B12 B16 137.65(14) . . . . ?
S2 B11 B12 B16 -117.01(17) . . . . ?
B16 B11 B12 B13 -137.65(14) . . . . ?
B15 B11 B12 B13 -99.74(15) . . . . ?
B14 B11 B12 B13 -36.33(14) . . . . ?
S2 B11 B12 B13 105.34(17) . . . . ?
B20 C3 B13 B14 -3.92(19) . . . . ?
B17 C3 B13 B14 67.22(18) . . . . ?
B18 C3 B13 B14 -40.37(14) . . . . ?
B12 C3 B13 B14 103.27(15) . . . . ?
B20 C3 B13 B18 36.45(15) . . . . ?
B17 C3 B13 B18 107.59(17) . . . . ?
B12 C3 B13 B18 143.64(16) . . . . ?
B20 C3 B13 B12 -107.19(16) . . . . ?
B17 C3 B13 B12 -36.06(14) . . . . ?
B18 C3 B13 B12 -143.64(16) . . . . ?
B20 C3 B13 B11 -66.29(17) . . . . ?
B17 C3 B13 B11 4.85(19) . . . . ?
B18 C3 B13 B11 -102.74(16) . . . . ?
B12 C3 B13 B11 40.91(12) . . . . ?
B17 B12 B13 C3 32.48(13) . . . . ?
B16 B12 B13 C3 95.36(15) . . . . ?
B11 B12 B13 C3 132.93(14) . . . . ?
C3 B12 B13 B14 -96.14(15) . . . . ?
B17 B12 B13 B14 -63.66(18) . . . . ?
B16 B12 B13 B14 -0.78(19) . . . . ?
B11 B12 B13 B14 36.80(13) . . . . ?
C3 B12 B13 B18 -32.34(14) . . . . ?
B17 B12 B13 B18 0.1(2) . . . . ?
B16 B12 B13 B18 63.02(19) . . . . ?
B11 B12 B13 B18 100.59(16) . . . . ?
C3 B12 B13 B11 -132.93(14) . . . . ?
B17 B12 B13 B11 -100.45(15) . . . . ?
B16 B12 B13 B11 -37.57(13) . . . . ?
B16 B11 B13 C3 -2.72(17) . . . . ?
B15 B11 B13 C3 60.94(17) . . . . ?
B12 B11 B13 C3 -40.49(12) . . . . ?
B14 B11 B13 C3 98.65(15) . . . . ?
S2 B11 B13 C3 -160.58(12) . . . . ?
B16 B11 B13 B14 -101.37(15) . . . . ?
B15 B11 B13 B14 -37.70(15) . . . . ?
B12 B11 B13 B14 -139.14(15) . . . . ?
S2 B11 B13 B14 100.77(15) . . . . ?
B16 B11 B13 B18 -63.97(17) . . . . ?
B15 B11 B13 B18 -0.30(19) . . . . ?
B12 B11 B13 B18 -101.74(15) . . . . ?
B14 B11 B13 B18 37.40(14) . . . . ?
S2 B11 B13 B18 138.17(13) . . . . ?
B16 B11 B13 B12 37.77(13) . . . . ?
B15 B11 B13 B12 101.43(15) . . . . ?
B14 B11 B13 B12 139.14(15) . . . . ?
S2 B11 B13 B12 -120.09(14) . . . . ?
C3 B13 B14 B18 39.66(13) . . . . ?
B12 B13 B14 B18 101.53(16) . . . . ?
B11 B13 B14 B18 138.25(16) . . . . ?
C3 B13 B14 B15 -60.83(17) . . . . ?
B18 B13 B14 B15 -100.50(17) . . . . ?
B12 B13 B14 B15 1.04(19) . . . . ?
B11 B13 B14 B15 37.75(14) . . . . ?
C3 B13 B14 B19 2.42(19) . . . . ?
B18 B13 B14 B19 -37.24(15) . . . . ?
B12 B13 B14 B19 64.30(19) . . . . ?
B11 B13 B14 B19 101.01(17) . . . . ?
C3 B13 B14 B11 -98.59(14) . . . . ?
B18 B13 B14 B11 -138.25(16) . . . . ?
B12 B13 B14 B11 -36.72(13) . . . . ?
B16 B11 B14 B13 100.03(16) . . . . ?
B15 B11 B14 B13 137.56(16) . . . . ?
B12 B11 B14 B13 36.46(14) . . . . ?
S2 B11 B14 B13 -111.81(14) . . . . ?
B16 B11 B14 B18 62.5(2) . . . . ?
B15 B11 B14 B18 100.05(18) . . . . ?
B12 B11 B14 B18 -1.0(2) . . . . ?
B13 B11 B14 B18 -37.51(15) . . . . ?
S2 B11 B14 B18 -149.32(14) . . . . ?
B16 B11 B14 B15 -37.54(14) . . . . ?
B12 B11 B14 B15 -101.10(15) . . . . ?
B13 B11 B14 B15 -137.56(16) . . . . ?
S2 B11 B14 B15 110.63(15) . . . . ?
B16 B11 B14 B19 -0.4(2) . . . . ?
B15 B11 B14 B19 37.16(15) . . . . ?
B12 B11 B14 B19 -63.94(19) . . . . ?
B13 B11 B14 B19 -100.40(17) . . . . ?
S2 B11 B14 B19 147.80(14) . . . . ?
B20 C4 B15 B11 67.08(19) . . . . ?
B17 C4 B15 B11 -4.2(2) . . . . ?
B19 C4 B15 B11 103.05(17) . . . . ?
B16 C4 B15 B11 -40.22(14) . . . . ?
B20 C4 B15 B19 -35.97(16) . . . . ?
B17 C4 B15 B19 -107.21(18) . . . . ?
B16 C4 B15 B19 -143.27(16) . . . . ?
B20 C4 B15 B14 4.7(2) . . . . ?
B17 C4 B15 B14 -66.56(19) . . . . ?
B19 C4 B15 B14 40.65(15) . . . . ?
B16 C4 B15 B14 -102.62(15) . . . . ?
B20 C4 B15 B16 107.31(17) . . . . ?
B17 C4 B15 B16 36.07(16) . . . . ?
B19 C4 B15 B16 143.27(16) . . . . ?
B16 B11 B15 C4 39.78(14) . . . . ?
B12 B11 B15 C4 2.03(19) . . . . ?
B14 B11 B15 C4 -98.56(17) . . . . ?
B13 B11 B15 C4 -61.07(18) . . . . ?
S2 B11 B15 C4 159.93(13) . . . . ?
B16 B11 B15 B19 101.01(17) . . . . ?
B12 B11 B15 B19 63.27(19) . . . . ?
B14 B11 B15 B19 -37.33(16) . . . . ?
B13 B11 B15 B19 0.2(2) . . . . ?
S2 B11 B15 B19 -138.84(14) . . . . ?
B16 B11 B15 B14 138.34(15) . . . . ?
B12 B11 B15 B14 100.59(15) . . . . ?
B13 B11 B15 B14 37.49(14) . . . . ?
S2 B11 B15 B14 -101.51(15) . . . . ?
B12 B11 B15 B16 -37.75(13) . . . . ?
B14 B11 B15 B16 -138.34(15) . . . . ?
B13 B11 B15 B16 -100.85(15) . . . . ?
S2 B11 B15 B16 120.15(15) . . . . ?
B13 B14 B15 C4 60.45(18) . . . . ?
B18 B14 B15 C4 -3.03(19) . . . . ?
B19 B14 B15 C4 -39.93(14) . . . . ?
B11 B14 B15 C4 98.46(15) . . . . ?
B13 B14 B15 B11 -38.01(14) . . . . ?
B18 B14 B15 B11 -101.49(16) . . . . ?
B19 B14 B15 B11 -138.39(16) . . . . ?
B13 B14 B15 B19 100.39(16) . . . . ?
B18 B14 B15 B19 36.90(14) . . . . ?
B11 B14 B15 B19 138.39(16) . . . . ?
B13 B14 B15 B16 -0.9(2) . . . . ?
B18 B14 B15 B16 -64.38(18) . . . . ?
B19 B14 B15 B16 -101.28(16) . . . . ?
B11 B14 B15 B16 37.11(14) . . . . ?
B20 C4 B16 B17 36.57(16) . . . . ?
B15 C4 B16 B17 142.89(16) . . . . ?
B19 C4 B16 B17 106.81(18) . . . . ?
B20 C4 B16 B11 -66.0(2) . . . . ?
B17 C4 B16 B11 -102.60(15) . . . . ?
B15 C4 B16 B11 40.29(14) . . . . ?
B19 C4 B16 B11 4.2(2) . . . . ?
B20 C4 B16 B12 -3.7(2) . . . . ?
B17 C4 B16 B12 -40.24(14) . . . . ?
B15 C4 B16 B12 102.65(16) . . . . ?
B19 C4 B16 B12 66.57(19) . . . . ?
B20 C4 B16 B15 -106.32(19) . . . . ?
B17 C4 B16 B15 -142.89(16) . . . . ?
B19 C4 B16 B15 -36.08(17) . . . . ?
B15 B11 B16 C4 -39.46(14) . . . . ?
B12 B11 B16 C4 98.39(15) . . . . ?
B14 B11 B16 C4 -2.13(19) . . . . ?
B13 B11 B16 C4 60.75(17) . . . . ?
S2 B11 B16 C4 -143.94(14) . . . . ?
B15 B11 B16 B17 -100.25(16) . . . . ?
B12 B11 B16 B17 37.60(13) . . . . ?
B14 B11 B16 B17 -62.92(19) . . . . ?
B13 B11 B16 B17 -0.05(19) . . . . ?
S2 B11 B16 B17 155.27(14) . . . . ?
B15 B11 B16 B12 -137.85(15) . . . . ?
B14 B11 B16 B12 -100.53(15) . . . . ?
B13 B11 B16 B12 -37.65(13) . . . . ?
S2 B11 B16 B12 117.67(16) . . . . ?
B12 B11 B16 B15 137.85(15) . . . . ?
B14 B11 B16 B15 37.33(14) . . . . ?
B13 B11 B16 B15 100.21(15) . . . . ?
S2 B11 B16 B15 -104.48(17) . . . . ?
C3 B12 B16 C4 0.06(18) . . . . ?
B17 B12 B16 C4 39.48(13) . . . . ?
B13 B12 B16 C4 -60.51(18) . . . . ?
B11 B12 B16 C4 -98.34(15) . . . . ?
C3 B12 B16 B17 -39.42(13) . . . . ?
B13 B12 B16 B17 -99.99(15) . . . . ?
B11 B12 B16 B17 -137.82(14) . . . . ?
C3 B12 B16 B11 98.39(14) . . . . ?
B17 B12 B16 B11 137.82(14) . . . . ?
B13 B12 B16 B11 37.83(13) . . . . ?
C3 B12 B16 B15 60.78(17) . . . . ?
B17 B12 B16 B15 100.20(16) . . . . ?
B13 B12 B16 B15 0.22(19) . . . . ?
B11 B12 B16 B15 -37.61(13) . . . . ?
B11 B15 B16 C4 133.52(15) . . . . ?
B19 B15 B16 C4 32.56(15) . . . . ?
B14 B15 B16 C4 96.15(16) . . . . ?
C4 B15 B16 B17 -32.58(14) . . . . ?
B11 B15 B16 B17 100.95(15) . . . . ?
B19 B15 B16 B17 0.0(2) . . . . ?
B14 B15 B16 B17 63.58(18) . . . . ?
C4 B15 B16 B11 -133.52(15) . . . . ?
B19 B15 B16 B11 -100.96(18) . . . . ?
B14 B15 B16 B11 -37.37(14) . . . . ?
C4 B15 B16 B12 -95.73(16) . . . . ?
B11 B15 B16 B12 37.79(13) . . . . ?
B19 B15 B16 B12 -63.2(2) . . . . ?
B14 B15 B16 B12 0.42(19) . . . . ?
B20 C3 B17 C4 41.25(13) . . . . ?
B13 C3 B17 C4 -65.68(17) . . . . ?
B18 C3 B17 C4 4.58(19) . . . . ?
B12 C3 B17 C4 -101.81(14) . . . . ?
B20 C3 B17 B16 102.01(16) . . . . ?
B13 C3 B17 B16 -4.92(19) . . . . ?
B18 C3 B17 B16 65.34(18) . . . . ?
B12 C3 B17 B16 -41.05(13) . . . . ?
B20 C3 B17 B12 143.06(15) . . . . ?
B13 C3 B17 B12 36.13(14) . . . . ?
B18 C3 B17 B12 106.39(16) . . . . ?
B13 C3 B17 B20 -106.93(16) . . . . ?
B18 C3 B17 B20 -36.67(15) . . . . ?
B12 C3 B17 B20 -143.06(15) . . . . ?
B20 C4 B17 C3 -41.32(13) . . . . ?
B15 C4 B17 C3 65.61(19) . . . . ?
B19 C4 B17 C3 -4.72(19) . . . . ?
B16 C4 B17 C3 101.90(15) . . . . ?
B20 C4 B17 B16 -143.21(16) . . . . ?
B15 C4 B17 B16 -36.29(16) . . . . ?
B19 C4 B17 B16 -106.62(17) . . . . ?
B20 C4 B17 B12 -102.41(15) . . . . ?
B15 C4 B17 B12 4.5(2) . . . . ?
B19 C4 B17 B12 -65.82(18) . . . . ?
B16 C4 B17 B12 40.81(13) . . . . ?
B15 C4 B17 B20 106.92(19) . . . . ?
B19 C4 B17 B20 36.59(16) . . . . ?
B16 C4 B17 B20 143.21(16) . . . . ?
C4 B16 B17 C3 -92.93(15) . . . . ?
B11 B16 B17 C3 2.83(19) . . . . ?
B12 B16 B17 C3 40.63(13) . . . . ?
B15 B16 B17 C3 -60.38(18) . . . . ?
B11 B16 B17 C4 95.76(16) . . . . ?
B12 B16 B17 C4 133.56(15) . . . . ?
B15 B16 B17 C4 32.54(14) . . . . ?
C4 B16 B17 B12 -133.56(15) . . . . ?
B11 B16 B17 B12 -37.81(13) . . . . ?
B15 B16 B17 B12 -101.02(16) . . . . ?
C4 B16 B17 B20 -32.22(14) . . . . ?
B11 B16 B17 B20 63.53(18) . . . . ?
B12 B16 B17 B20 101.34(15) . . . . ?
B15 B16 B17 B20 0.32(19) . . . . ?
B16 B12 B17 C3 -133.29(15) . . . . ?
B13 B12 B17 C3 -32.57(13) . . . . ?
B11 B12 B17 C3 -95.93(14) . . . . ?
C3 B12 B17 C4 93.06(15) . . . . ?
B16 B12 B17 C4 -40.23(14) . . . . ?
B13 B12 B17 C4 60.49(17) . . . . ?
B11 B12 B17 C4 -2.87(18) . . . . ?
C3 B12 B17 B16 133.29(15) . . . . ?
B13 B12 B17 B16 100.72(15) . . . . ?
B11 B12 B17 B16 37.36(13) . . . . ?
C3 B12 B17 B20 32.46(13) . . . . ?
B16 B12 B17 B20 -100.83(16) . . . . ?
B13 B12 B17 B20 -0.11(19) . . . . ?
B11 B12 B17 B20 -63.47(17) . . . . ?
B20 C3 B18 B19 -39.98(14) . . . . ?
B17 C3 B18 B19 -2.9(2) . . . . ?
B13 C3 B18 B19 102.68(16) . . . . ?
B12 C3 B18 B19 67.11(18) . . . . ?
B17 C3 B18 B20 37.09(15) . . . . ?
B13 C3 B18 B20 142.66(15) . . . . ?
B12 C3 B18 B20 107.09(16) . . . . ?
B20 C3 B18 B14 -102.48(17) . . . . ?
B17 C3 B18 B14 -65.40(19) . . . . ?
B13 C3 B18 B14 40.17(14) . . . . ?
B12 C3 B18 B14 4.6(2) . . . . ?
B20 C3 B18 B13 -142.66(15) . . . . ?
B17 C3 B18 B13 -105.57(16) . . . . ?
B12 C3 B18 B13 -35.57(15) . . . . ?
B13 B14 B18 C3 -39.54(14) . . . . ?
B15 B14 B18 C3 61.24(18) . . . . ?
B19 B14 B18 C3 98.38(16) . . . . ?
B11 B14 B18 C3 -2.0(2) . . . . ?
B13 B14 B18 B19 -137.92(16) . . . . ?
B15 B14 B18 B19 -37.14(15) . . . . ?
B11 B14 B18 B19 -100.34(18) . . . . ?
B13 B14 B18 B20 -100.13(16) . . . . ?
B15 B14 B18 B20 0.7(2) . . . . ?
B19 B14 B18 B20 37.79(15) . . . . ?
B11 B14 B18 B20 -62.5(2) . . . . ?
B15 B14 B18 B13 100.78(15) . . . . ?
B19 B14 B18 B13 137.92(16) . . . . ?
B11 B14 B18 B13 37.59(14) . . . . ?
B14 B13 B18 C3 133.64(16) . . . . ?
B12 B13 B18 C3 32.54(14) . . . . ?
B11 B13 B18 C3 96.19(15) . . . . ?
C3 B13 B18 B19 -95.86(16) . . . . ?
B14 B13 B18 B19 37.78(16) . . . . ?
B12 B13 B18 B19 -63.31(19) . . . . ?
B11 B13 B18 B19 0.3(2) . . . . ?
C3 B13 B18 B20 -32.66(14) . . . . ?
B14 B13 B18 B20 100.98(18) . . . . ?
B12 B13 B18 B20 -0.1(2) . . . . ?
B11 B13 B18 B20 63.53(19) . . . . ?
C3 B13 B18 B14 -133.64(16) . . . . ?
B12 B13 B18 B14 -101.10(16) . . . . ?
B11 B13 B18 B14 -37.45(14) . . . . ?
B17 C4 B19 B20 -37.06(15) . . . . ?
B15 C4 B19 B20 -143.14(16) . . . . ?
B16 C4 B19 B20 -107.02(17) . . . . ?
B20 C4 B19 B18 40.32(14) . . . . ?
B17 C4 B19 B18 3.3(2) . . . . ?
B15 C4 B19 B18 -102.83(16) . . . . ?
B16 C4 B19 B18 -66.71(19) . . . . ?
B20 C4 B19 B15 143.14(16) . . . . ?
B17 C4 B19 B15 106.09(17) . . . . ?
B16 C4 B19 B15 36.12(16) . . . . ?
B20 C4 B19 B14 102.59(17) . . . . ?
B17 C4 B19 B14 65.5(2) . . . . ?
B15 C4 B19 B14 -40.55(14) . . . . ?
B16 C4 B19 B14 -4.4(2) . . . . ?
C3 B18 B19 C4 -0.21(19) . . . . ?
B20 B18 B19 C4 -39.30(14) . . . . ?
B14 B18 B19 C4 98.32(15) . . . . ?
B13 B18 B19 C4 60.81(19) . . . . ?
C3 B18 B19 B20 39.09(13) . . . . ?
B14 B18 B19 B20 137.62(15) . . . . ?
B13 B18 B19 B20 100.11(16) . . . . ?
C3 B18 B19 B15 -61.25(19) . . . . ?
B20 B18 B19 B15 -100.34(18) . . . . ?
B14 B18 B19 B15 37.28(15) . . . . ?
B13 B18 B19 B15 -0.2(2) . . . . ?
C3 B18 B19 B14 -98.53(15) . . . . ?
B20 B18 B19 B14 -137.62(15) . . . . ?
B13 B18 B19 B14 -37.51(14) . . . . ?
B11 B15 B19 C4 -95.85(16) . . . . ?
B14 B15 B19 C4 -133.26(15) . . . . ?
B16 B15 B19 C4 -32.61(15) . . . . ?
C4 B15 B19 B20 32.31(15) . . . . ?
B11 B15 B19 B20 -63.5(2) . . . . ?
B14 B15 B19 B20 -100.95(18) . . . . ?
B16 B15 B19 B20 -0.3(2) . . . . ?
C4 B15 B19 B18 95.88(17) . . . . ?
B11 B15 B19 B18 0.0(2) . . . . ?
B14 B15 B19 B18 -37.37(15) . . . . ?
B16 B15 B19 B18 63.3(2) . . . . ?
C4 B15 B19 B14 133.26(15) . . . . ?
B11 B15 B19 B14 37.41(15) . . . . ?
B16 B15 B19 B14 100.65(16) . . . . ?
B13 B14 B19 C4 -60.96(19) . . . . ?
B18 B14 B19 C4 -98.53(16) . . . . ?
B15 B14 B19 C4 39.81(14) . . . . ?
B11 B14 B19 C4 2.7(2) . . . . ?
B13 B14 B19 B20 -0.4(2) . . . . ?
B18 B14 B19 B20 -37.93(15) . . . . ?
B15 B14 B19 B20 100.41(18) . . . . ?
B11 B14 B19 B20 63.3(2) . . . . ?
B13 B14 B19 B18 37.57(15) . . . . ?
B15 B14 B19 B18 138.34(16) . . . . ?
B11 B14 B19 B18 101.25(16) . . . . ?
B13 B14 B19 B15 -100.77(16) . . . . ?
B18 B14 B19 B15 -138.34(16) . . . . ?
B11 B14 B19 B15 -37.08(15) . . . . ?
B17 C4 B20 C3 41.57(13) . . . . ?
B15 C4 B20 C3 -65.03(18) . . . . ?
B19 C4 B20 C3 -101.11(16) . . . . ?
B16 C4 B20 C3 5.5(2) . . . . ?
B17 C4 B20 B19 142.68(16) . . . . ?
B15 C4 B20 B19 36.07(16) . . . . ?
B16 C4 B20 B19 106.64(18) . . . . ?
B17 C4 B20 B18 102.30(15) . . . . ?
B15 C4 B20 B18 -4.3(2) . . . . ?
B19 C4 B20 B18 -40.38(14) . . . . ?
B16 C4 B20 B18 66.3(2) . . . . ?
B15 C4 B20 B17 -106.60(17) . . . . ?
B19 C4 B20 B17 -142.68(16) . . . . ?
B16 C4 B20 B17 -36.04(16) . . . . ?
B17 C3 B20 C4 -41.67(14) . . . . ?
B13 C3 B20 C4 64.58(18) . . . . ?
B18 C3 B20 C4 101.07(16) . . . . ?
B12 C3 B20 C4 -5.5(2) . . . . ?
B17 C3 B20 B19 -102.54(16) . . . . ?
B13 C3 B20 B19 3.7(2) . . . . ?
B18 C3 B20 B19 40.20(15) . . . . ?
B12 C3 B20 B19 -66.36(19) . . . . ?
B17 C3 B20 B18 -142.74(15) . . . . ?
B13 C3 B20 B18 -36.50(15) . . . . ?
B12 C3 B20 B18 -106.56(17) . . . . ?
B13 C3 B20 B17 106.24(16) . . . . ?
B18 C3 B20 B17 142.74(15) . . . . ?
B12 C3 B20 B17 36.18(15) . . . . ?
B18 B19 B20 C4 -133.70(15) . . . . ?
B15 B19 B20 C4 -32.45(15) . . . . ?
B14 B19 B20 C4 -95.77(17) . . . . ?
C4 B19 B20 C3 93.89(15) . . . . ?
B18 B19 B20 C3 -39.81(14) . . . . ?
B15 B19 B20 C3 61.4(2) . . . . ?
B14 B19 B20 C3 -1.9(2) . . . . ?
C4 B19 B20 B18 133.70(15) . . . . ?
B15 B19 B20 B18 101.25(18) . . . . ?
B14 B19 B20 B18 37.93(15) . . . . ?
C4 B19 B20 B17 32.95(14) . . . . ?
B18 B19 B20 B17 -100.75(16) . . . . ?
B15 B19 B20 B17 0.5(2) . . . . ?
B14 B19 B20 B17 -62.8(2) . . . . ?
C3 B18 B20 C4 -93.87(15) . . . . ?
B19 B18 B20 C4 40.05(14) . . . . ?
B14 B18 B20 C4 2.03(19) . . . . ?
B13 B18 B20 C4 -61.04(19) . . . . ?
B19 B18 B20 C3 133.92(15) . . . . ?
B14 B18 B20 C3 95.90(15) . . . . ?
B13 B18 B20 C3 32.83(14) . . . . ?
C3 B18 B20 B19 -133.92(15) . . . . ?
B14 B18 B20 B19 -38.02(15) . . . . ?
B13 B18 B20 B19 -101.09(17) . . . . ?
C3 B18 B20 B17 -32.78(13) . . . . ?
B19 B18 B20 B17 101.14(16) . . . . ?
B14 B18 B20 B17 63.12(19) . . . . ?
B13 B18 B20 B17 0.0(2) . . . . ?
C3 B17 B20 C4 129.95(16) . . . . ?
B16 B17 B20 C4 32.80(14) . . . . ?
B12 B17 B20 C4 96.82(16) . . . . ?
C4 B17 B20 C3 -129.95(16) . . . . ?
B16 B17 B20 C3 -97.15(15) . . . . ?
B12 B17 B20 C3 -33.12(14) . . . . ?
C3 B17 B20 B19 96.63(17) . . . . ?
C4 B17 B20 B19 -33.31(15) . . . . ?
B16 B17 B20 B19 -0.5(2) . . . . ?
B12 B17 B20 B19 63.51(19) . . . . ?
C3 B17 B20 B18 33.16(14) . . . . ?
C4 B17 B20 B18 -96.79(17) . . . . ?
B16 B17 B20 B18 -63.99(18) . . . . ?
B12 B17 B20 B18 0.0(2) . . . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_comp7_x2724fin
_database_code_depnum_ccdc_archive 'CCDC 1898713'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H33 B30 N3 S3, 2(C7 H8)'
_chemical_formula_sum            'C23 H49 B30 N3 S3'
_chemical_formula_weight         788.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

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

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

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

_cell_length_a                   10.8525(4)
_cell_length_b                   12.7893(5)
_cell_length_c                   17.9749(5)
_cell_angle_alpha                104.021(3)
_cell_angle_beta                 95.652(3)
_cell_angle_gamma                113.340(4)
_cell_volume                     2168.83(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12849
_cell_measurement_theta_min      2.3400
_cell_measurement_theta_max      31.9960

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            40159
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.823
_diffrn_reflns_theta_max         32.533
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14365
_reflns_number_gt                10752
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
Carbaborane carbon atoms could be localized with bond length and displacement
parameter analysis. Three disordered toluene solvent molecules. Two of them
are located on a special position (center of inversion) and the third (C10 to
C16) is disordered with a ratio of 0.844(3):0.156(3).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+0.9356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14365
_refine_ls_number_parameters     690
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.037
_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
S1 S 0.74418(4) 0.51997(4) 0.22157(2) 0.02725(9) Uani 1 1 d . . . . .
S2 S 0.79329(4) 0.76950(4) 0.51220(2) 0.02383(9) Uani 1 1 d . . . . .
S3 S 0.61651(4) 0.88266(3) 0.27286(2) 0.02418(9) Uani 1 1 d . . . . .
N1 N 0.76028(12) 0.65239(11) 0.36720(7) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.70095(13) 0.81650(11) 0.38560(7) 0.0212(2) Uani 1 1 d . . . . .
N3 N 0.68567(13) 0.70060(11) 0.25641(7) 0.0226(2) Uani 1 1 d . . . . .
C1 C 0.72866(14) 0.63475(13) 0.29047(8) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.74505(14) 0.74590(13) 0.41180(8) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.67341(15) 0.78884(13) 0.30706(8) 0.0204(3) Uani 1 1 d . . . . .
C4 C 0.79494(16) 0.21320(14) 0.26350(10) 0.0276(3) Uani 1 1 d . . . . .
C5 C 0.99257(17) 0.40009(15) 0.36591(11) 0.0331(4) Uani 1 1 d . . . . .
C6 C 0.89801(17) 1.15515(15) 0.62737(10) 0.0304(3) Uani 1 1 d . . . . .
C7 C 0.64088(16) 1.03373(15) 0.62822(9) 0.0269(3) Uani 1 1 d . . . . .
C8 C 0.66942(19) 0.81702(14) 0.02437(9) 0.0280(3) Uani 1 1 d . . . . .
C9 C 0.41727(19) 0.67339(16) 0.01986(10) 0.0332(4) Uani 1 1 d . . . . .
C10 C 0.3580(2) 0.44147(19) 0.29551(12) 0.0315(5) Uani 0.844(3) 1 d D . P A 1
C11 C 0.3710(2) 0.5535(2) 0.29371(15) 0.0317(5) Uani 0.844(3) 1 d D . P A 1
H11 H 0.370584 0.571325 0.245391 0.038 Uiso 0.844(3) 1 calc R U P A 1
C12 C 0.3846(2) 0.6391(2) 0.36221(13) 0.0319(5) Uani 0.844(3) 1 d D . P A 1
H12 H 0.395631 0.715943 0.360627 0.038 Uiso 0.844(3) 1 calc R U P A 1
C13 C 0.3822(2) 0.61409(19) 0.43280(13) 0.0317(5) Uani 0.844(3) 1 d D . P A 1
H13 H 0.390683 0.672978 0.479446 0.038 Uiso 0.844(3) 1 calc R U P A 1
C14 C 0.3673(2) 0.5029(2) 0.43471(13) 0.0323(5) Uani 0.844(3) 1 d D . P A 1
H14 H 0.364710 0.484681 0.482879 0.039 Uiso 0.844(3) 1 calc R U P A 1
C15 C 0.3562(2) 0.4171(2) 0.36658(17) 0.0320(5) Uani 0.844(3) 1 d D . P A 1
H15 H 0.347139 0.340972 0.368749 0.038 Uiso 0.844(3) 1 calc R U P A 1
C16 C 0.3462(3) 0.3491(2) 0.22181(17) 0.0499(7) Uani 0.844(3) 1 d D . P A 1
H16A H 0.265447 0.331666 0.182658 0.075 Uiso 0.844(3) 1 calc R U P A 1
H16B H 0.336245 0.275654 0.233702 0.075 Uiso 0.844(3) 1 calc R U P A 1
H16C H 0.429042 0.379571 0.200988 0.075 Uiso 0.844(3) 1 calc R U P A 1
C10F C 0.3710(10) 0.5174(9) 0.3742(6) 0.025(2) Uiso 0.156(3) 1 d . . P A 2
C11F C 0.3574(11) 0.5797(12) 0.3236(8) 0.024(2) Uiso 0.156(3) 1 d . . P A 2
H11F H 0.360201 0.656745 0.343358 0.028 Uiso 0.156(3) 1 calc R U P A 2
C12F C 0.3392(13) 0.5272(12) 0.2417(8) 0.038(3) Uiso 0.156(3) 1 d . . P A 2
H12F H 0.321184 0.566141 0.206027 0.046 Uiso 0.156(3) 1 calc R U P A 2
C13F C 0.3472(14) 0.4216(13) 0.2136(8) 0.041(3) Uiso 0.156(3) 1 d . . P A 2
H13F H 0.340195 0.388108 0.159178 0.050 Uiso 0.156(3) 1 calc R U P A 2
C14F C 0.3659(13) 0.3652(12) 0.2669(9) 0.037(3) Uiso 0.156(3) 1 d . . P A 2
H14F H 0.370988 0.291185 0.248645 0.045 Uiso 0.156(3) 1 calc R U P A 2
C15F C 0.3769(15) 0.4114(13) 0.3431(8) 0.028(3) Uiso 0.156(3) 1 d . . P A 2
H15F H 0.389447 0.368889 0.377527 0.034 Uiso 0.156(3) 1 calc R U P A 2
C16F C 0.3881(14) 0.5732(14) 0.4592(8) 0.038(3) Uiso 0.156(3) 1 d . . P A 2
H16D H 0.373609 0.512859 0.486349 0.057 Uiso 0.156(3) 1 calc R U P A 2
H16E H 0.320826 0.605815 0.467099 0.057 Uiso 0.156(3) 1 calc R U P A 2
H16F H 0.481255 0.637912 0.480400 0.057 Uiso 0.156(3) 1 calc R U P A 2
C17 C 0.0492(5) 0.4703(5) 0.0343(3) 0.0552(11) Uiso 0.5 1 d D . P B -3
C18 C 0.0313(6) 0.4443(5) -0.0479(3) 0.0573(12) Uiso 0.5 1 d D . P B -3
H18 H 0.066617 0.394300 -0.077060 0.069 Uiso 0.5 1 calc R U P B -3
C19 C -0.0396(8) 0.4941(7) -0.0852(5) 0.092(2) Uiso 0.5 1 d D . P B -3
H19 H -0.053692 0.477908 -0.140567 0.110 Uiso 0.5 1 calc R U P B -3
C20 C -0.0915(10) 0.5702(8) -0.0397(5) 0.104(3) Uiso 0.5 1 d D . P B -3
H20 H -0.138176 0.606119 -0.064338 0.125 Uiso 0.5 1 calc R U P B -3
C21 C -0.0738(7) 0.5879(6) 0.0329(4) 0.0731(16) Uiso 0.5 1 d D . P B -3
H21 H -0.109695 0.637215 0.062392 0.088 Uiso 0.5 1 calc R U P B -3
C22 C -0.0024(5) 0.5381(4) 0.0744(3) 0.0471(10) Uiso 0.5 1 d D . P B -3
H22 H 0.007407 0.553660 0.129656 0.057 Uiso 0.5 1 calc R U P B -3
C23 C 0.1193(8) 0.4303(7) 0.0844(5) 0.092(2) Uiso 0.5 1 d D . P B -3
H23A H 0.198214 0.499530 0.121316 0.138 Uiso 0.5 1 calc R U P B -3
H23B H 0.151431 0.376674 0.052431 0.138 Uiso 0.5 1 calc R U P B -3
H23C H 0.056227 0.387425 0.113663 0.138 Uiso 0.5 1 calc R U P B -3
C24 C 0.9547(5) 1.0289(4) -0.0313(3) 0.0483(10) Uiso 0.5 1 d D . P C -3
C25 C 1.0003(4) 1.0806(4) 0.0500(3) 0.0366(8) Uiso 0.5 1 d D . P C -3
H25 H 0.987161 1.147694 0.077060 0.044 Uiso 0.5 1 calc R U P C -3
C26 C 1.0691(6) 1.0268(5) 0.0916(3) 0.0649(14) Uiso 0.5 1 d D . P C -3
H26 H 1.104903 1.057924 0.146781 0.078 Uiso 0.5 1 calc R U P C -3
C27 C 1.0792(8) 0.9244(7) 0.0442(5) 0.086(2) Uiso 0.5 1 d D . P C -3
H27 H 1.119551 0.884065 0.068649 0.104 Uiso 0.5 1 calc R U P C -3
C28 C 1.0365(7) 0.8872(6) -0.0281(4) 0.0742(16) Uiso 0.5 1 d D . P C -3
H28 H 1.049538 0.820742 -0.056519 0.089 Uiso 0.5 1 calc R U P C -3
C29 C 0.9710(7) 0.9349(6) -0.0706(4) 0.0668(16) Uiso 0.5 1 d D . P C -3
H29 H 0.939066 0.901448 -0.126002 0.080 Uiso 0.5 1 calc R U P C -3
C30 C 0.8843(9) 1.0634(8) -0.0846(5) 0.100(3) Uiso 0.5 1 d D . P C -3
H30A H 0.935161 1.079258 -0.125841 0.151 Uiso 0.5 1 calc R U P C -3
H30B H 0.877242 1.135903 -0.056254 0.151 Uiso 0.5 1 calc R U P C -3
H30C H 0.791810 0.998695 -0.108461 0.151 Uiso 0.5 1 calc R U P C -3
B1 B 0.89501(19) 0.25370(17) 0.35318(12) 0.0299(4) Uani 1 1 d . . . . .
B2 B 0.9635(2) 0.30518(19) 0.27600(13) 0.0340(4) Uani 1 1 d . . . . .
B3 B 0.72479(19) 0.23760(17) 0.34267(12) 0.0277(4) Uani 1 1 d . . . . .
B4 B 0.8582(2) 0.36531(18) 0.41221(11) 0.0311(4) Uani 1 1 d . . . . .
B5 B 0.8347(2) 0.32100(18) 0.21788(11) 0.0299(4) Uani 1 1 d . . . . .
B6 B 0.68679(18) 0.27919(15) 0.25926(11) 0.0254(3) Uani 1 1 d . . . . .
B7 B 0.72788(18) 0.38094(16) 0.35429(10) 0.0245(3) Uani 1 1 d . . . . .
B8 B 0.90393(19) 0.48586(16) 0.37200(11) 0.0281(4) Uani 1 1 d . . . . .
B9 B 0.9696(2) 0.44841(18) 0.28781(13) 0.0323(4) Uani 1 1 d . . . . .
B10 B 0.79713(17) 0.43315(15) 0.27716(10) 0.0222(3) Uani 1 1 d . . . . .
B11 B 0.7822(2) 1.15887(18) 0.68306(12) 0.0314(4) Uani 1 1 d . . . . .
B12 B 0.7382(2) 1.11846(17) 0.57769(11) 0.0284(4) Uani 1 1 d . . . . .
B13 B 0.9048(2) 1.10835(19) 0.70840(11) 0.0316(4) Uani 1 1 d . . . . .
B14 B 0.7301(2) 1.02590(18) 0.70889(11) 0.0300(4) Uani 1 1 d . . . . .
B15 B 0.83450(19) 1.04368(17) 0.53868(11) 0.0265(3) Uani 1 1 d . . . . .
B16 B 0.93701(18) 1.03720(17) 0.61941(11) 0.0278(4) Uani 1 1 d . . . . .
B17 B 0.82618(19) 0.94940(18) 0.66964(10) 0.0272(4) Uani 1 1 d . . . . .
B18 B 0.65437(18) 0.90354(16) 0.62032(10) 0.0249(3) Uani 1 1 d . . . . .
B19 B 0.65831(18) 0.96071(16) 0.53928(10) 0.0243(3) Uani 1 1 d . . . . .
B20 B 0.78239(17) 0.90944(15) 0.56475(9) 0.0214(3) Uani 1 1 d . . . . .
B21 B 0.5102(2) 0.75304(19) -0.03389(11) 0.0353(4) Uani 1 1 d . . . . .
B22 B 0.5717(2) 0.67198(17) 0.01610(11) 0.0303(4) Uani 1 1 d . . . . .
B23 B 0.5825(2) 0.90325(18) 0.02548(11) 0.0310(4) Uani 1 1 d . . . . .
B24 B 0.4113(2) 0.8059(2) 0.02252(12) 0.0344(4) Uani 1 1 d . . . . .
B25 B 0.68288(19) 0.77259(16) 0.10642(10) 0.0248(3) Uani 1 1 d . . . . .
B26 B 0.68824(19) 0.91480(15) 0.11202(10) 0.0241(3) Uani 1 1 d . . . . .
B27 B 0.52151(19) 0.90718(16) 0.11381(10) 0.0248(3) Uani 1 1 d . . . . .
B28 B 0.41066(19) 0.75725(17) 0.10720(11) 0.0278(4) Uani 1 1 d . . . . .
B29 B 0.5098(2) 0.67389(16) 0.10311(10) 0.0260(3) Uani 1 1 d . . . . .
B30 B 0.58231(17) 0.82572(14) 0.16357(9) 0.0203(3) Uani 1 1 d . . . . .
H1X H 0.931(2) 0.1998(19) 0.3742(12) 0.040(6) Uiso 1 1 d . . . . .
H2X H 1.037(2) 0.275(2) 0.2548(13) 0.044(6) Uiso 1 1 d . . . . .
H3X H 0.649(2) 0.1647(19) 0.3557(12) 0.038(6) Uiso 1 1 d . . . . .
H4X H 0.880(2) 0.383(2) 0.4728(13) 0.041(6) Uiso 1 1 d . . . . .
H5X H 0.824(2) 0.295(2) 0.1553(14) 0.049(6) Uiso 1 1 d . . . . .
H6X H 0.587(2) 0.2302(18) 0.2209(11) 0.032(5) Uiso 1 1 d . . . . .
H7X H 0.651(2) 0.4032(18) 0.3793(11) 0.031(5) Uiso 1 1 d . . . . .
H8X H 0.955(2) 0.5778(18) 0.4120(12) 0.035(5) Uiso 1 1 d . . . . .
H9X H 1.053(2) 0.516(2) 0.2774(12) 0.041(6) Uiso 1 1 d . . . . .
H11X H 0.782(2) 1.2419(18) 0.7143(12) 0.033(5) Uiso 1 1 d . . . . .
H12X H 0.715(2) 1.178(2) 0.5546(13) 0.042(6) Uiso 1 1 d . . . . .
H13X H 0.985(2) 1.165(2) 0.7589(13) 0.045(6) Uiso 1 1 d . . . . .
H14X H 0.687(2) 1.0200(19) 0.7589(12) 0.041(6) Uiso 1 1 d . . . . .
H15X H 0.876(2) 1.0630(18) 0.4901(12) 0.033(5) Uiso 1 1 d . . . . .
H16X H 1.040(2) 1.0445(18) 0.6152(12) 0.034(5) Uiso 1 1 d . . . . .
H17X H 0.854(2) 0.8966(19) 0.6998(12) 0.037(5) Uiso 1 1 d . . . . .
H18X H 0.567(2) 0.8237(18) 0.6180(11) 0.031(5) Uiso 1 1 d . . . . .
H19X H 0.567(2) 0.9187(18) 0.4898(11) 0.033(5) Uiso 1 1 d . . . . .
H21X H 0.489(2) 0.722(2) -0.0957(13) 0.046(6) Uiso 1 1 d . . . . .
H22X H 0.585(2) 0.6031(18) -0.0193(11) 0.031(5) Uiso 1 1 d . . . . .
H23X H 0.615(2) 0.972(2) -0.0005(13) 0.042(6) Uiso 1 1 d . . . . .
H24X H 0.316(2) 0.803(2) -0.0067(13) 0.050(7) Uiso 1 1 d . . . . .
H25X H 0.7739(19) 0.7623(17) 0.1248(11) 0.029(5) Uiso 1 1 d . . . . .
H26X H 0.7870(19) 0.9952(17) 0.1382(11) 0.028(5) Uiso 1 1 d . . . . .
H27X H 0.506(2) 0.9850(18) 0.1452(12) 0.034(5) Uiso 1 1 d . . . . .
H28X H 0.321(2) 0.7317(19) 0.1290(12) 0.035(5) Uiso 1 1 d . . . . .
H29X H 0.477(2) 0.5938(18) 0.1199(12) 0.034(5) Uiso 1 1 d . . . . .
H4 H 0.766(2) 0.1351(19) 0.2298(12) 0.037(6) Uiso 1 1 d . . . . .
H5 H 1.083(3) 0.433(2) 0.3985(14) 0.055(7) Uiso 1 1 d . . . . .
H6 H 0.968(2) 1.230(2) 0.6284(12) 0.040(6) Uiso 1 1 d . . . . .
H7 H 0.554(2) 1.0330(18) 0.6303(11) 0.032(5) Uiso 1 1 d . . . . .
H8 H 0.746(2) 0.8348(19) -0.0003(12) 0.038(6) Uiso 1 1 d . . . . .
H9 H 0.341(2) 0.603(2) -0.0081(13) 0.047(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7530(14) . ?
S1 B10 1.8686(18) . ?
S2 C2 1.7454(14) . ?
S2 B20 1.8655(17) . ?
S3 C3 1.7518(15) . ?
S3 B30 1.8644(16) . ?
N1 C1 1.3288(18) . ?
N1 C2 1.3485(18) . ?
N2 C2 1.3304(19) . ?
N2 C3 1.3412(18) . ?
N3 C3 1.3286(18) . ?
N3 C1 1.3441(19) . ?
C4 B1 1.689(2) . ?
C4 B2 1.693(3) . ?
C4 B3 1.700(3) . ?
C4 B6 1.701(2) . ?
C4 B5 1.705(3) . ?
C4 H4 0.94(2) . ?
C5 B2 1.682(3) . ?
C5 B1 1.689(3) . ?
C5 B9 1.700(3) . ?
C5 B4 1.709(3) . ?
C5 B8 1.714(2) . ?
C5 H5 0.96(2) . ?
C6 B11 1.690(3) . ?
C6 B12 1.695(3) . ?
C6 B16 1.700(3) . ?
C6 B13 1.709(3) . ?
C6 B15 1.718(2) . ?
C6 H6 0.95(2) . ?
C7 B12 1.695(3) . ?
C7 B11 1.697(3) . ?
C7 B18 1.702(3) . ?
C7 B14 1.709(3) . ?
C7 B19 1.715(2) . ?
C7 H7 0.95(2) . ?
C8 B21 1.691(3) . ?
C8 B22 1.693(3) . ?
C8 B26 1.693(2) . ?
C8 B23 1.710(3) . ?
C8 B25 1.717(2) . ?
C8 H8 0.95(2) . ?
C9 B21 1.686(3) . ?
C9 B22 1.691(3) . ?
C9 B28 1.699(3) . ?
C9 B24 1.710(3) . ?
C9 B29 1.715(3) . ?
C9 H9 0.92(2) . ?
C10 C15 1.387(3) . ?
C10 C11 1.392(3) . ?
C10 C16 1.502(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10F C15F 1.365(17) . ?
C10F C11F 1.378(15) . ?
C10F C16F 1.480(17) . ?
C11F C12F 1.421(18) . ?
C11F H11F 0.9500 . ?
C12F C13F 1.364(19) . ?
C12F H12F 0.9500 . ?
C13F C14F 1.375(19) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.326(19) . ?
C14F H14F 0.9500 . ?
C15F H15F 0.9500 . ?
C16F H16D 0.9800 . ?
C16F H16E 0.9800 . ?
C16F H16F 0.9800 . ?
C17 C22 1.323(7) . ?
C17 C18 1.409(7) . ?
C17 C23 1.430(8) . ?
C18 C19 1.393(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.439(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.251(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.439(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.326(7) . ?
C24 C25 1.395(6) . ?
C24 C30 1.423(8) . ?
C25 C26 1.462(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.429(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.239(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 B3 1.761(3) . ?
B1 B4 1.767(3) . ?
B1 B2 1.780(3) . ?
B1 H1X 1.04(2) . ?
B2 B9 1.766(3) . ?
B2 B5 1.768(3) . ?
B2 H2X 1.08(2) . ?
B3 B4 1.763(3) . ?
B3 B6 1.772(3) . ?
B3 B7 1.780(3) . ?
B3 H3X 1.07(2) . ?
B4 B8 1.775(3) . ?
B4 B7 1.777(3) . ?
B4 H4X 1.04(2) . ?
B5 B9 1.770(3) . ?
B5 B6 1.778(3) . ?
B5 B10 1.780(2) . ?
B5 H5X 1.07(2) . ?
B6 B7 1.767(2) . ?
B6 B10 1.779(2) . ?
B6 H6X 1.068(19) . ?
B7 B10 1.786(3) . ?
B7 B8 1.787(3) . ?
B7 H7X 1.086(19) . ?
B8 B10 1.772(2) . ?
B8 B9 1.777(3) . ?
B8 H8X 1.10(2) . ?
B9 B10 1.789(3) . ?
B9 H9X 1.05(2) . ?
B11 B13 1.760(3) . ?
B11 B14 1.761(3) . ?
B11 B12 1.799(3) . ?
B11 H11X 1.08(2) . ?
B12 B15 1.763(3) . ?
B12 B19 1.766(3) . ?
B12 H12X 1.04(2) . ?
B13 B14 1.770(3) . ?
B13 B16 1.779(3) . ?
B13 B17 1.780(3) . ?
B13 H13X 1.06(2) . ?
B14 B17 1.778(3) . ?
B14 B18 1.782(3) . ?
B14 H14X 1.06(2) . ?
B15 B20 1.778(3) . ?
B15 B16 1.779(3) . ?
B15 B19 1.784(3) . ?
B15 H15X 1.06(2) . ?
B16 B17 1.777(3) . ?
B16 B20 1.782(2) . ?
B16 H16X 1.09(2) . ?
B17 B18 1.778(3) . ?
B17 B20 1.791(2) . ?
B17 H17X 1.07(2) . ?
B18 B20 1.778(2) . ?
B18 B19 1.778(3) . ?
B18 H18X 1.07(2) . ?
B19 B20 1.782(2) . ?
B19 H19X 1.11(2) . ?
B21 B23 1.759(3) . ?
B21 B24 1.759(3) . ?
B21 B22 1.791(3) . ?
B21 H21X 1.05(2) . ?
B22 B29 1.760(3) . ?
B22 B25 1.766(3) . ?
B22 H22X 1.03(2) . ?
B23 B24 1.767(3) . ?
B23 B27 1.777(3) . ?
B23 B26 1.778(3) . ?
B23 H23X 1.05(2) . ?
B24 B27 1.777(3) . ?
B24 B28 1.778(3) . ?
B24 H24X 1.09(2) . ?
B25 B26 1.774(2) . ?
B25 B30 1.783(2) . ?
B25 B29 1.786(3) . ?
B25 H25X 1.078(19) . ?
B26 B27 1.777(3) . ?
B26 B30 1.778(3) . ?
B26 H26X 1.105(19) . ?
B27 B28 1.781(3) . ?
B27 B30 1.789(2) . ?
B27 H27X 1.10(2) . ?
B28 B30 1.780(2) . ?
B28 B29 1.785(3) . ?
B28 H28X 1.05(2) . ?
B29 B30 1.780(2) . ?
B29 H29X 1.07(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 S1 B10 107.28(7) . . ?
C2 S2 B20 106.90(7) . . ?
C3 S3 B30 105.67(7) . . ?
C1 N1 C2 113.79(12) . . ?
C2 N2 C3 113.67(12) . . ?
C3 N3 C1 113.91(12) . . ?
N1 C1 N3 126.05(13) . . ?
N1 C1 S1 121.58(11) . . ?
N3 C1 S1 112.35(10) . . ?
N2 C2 N1 126.16(13) . . ?
N2 C2 S2 121.37(11) . . ?
N1 C2 S2 112.46(11) . . ?
N3 C3 N2 126.40(13) . . ?
N3 C3 S3 120.08(11) . . ?
N2 C3 S3 113.52(10) . . ?
B1 C4 B2 63.52(12) . . ?
B1 C4 B3 62.64(11) . . ?
B2 C4 B3 115.51(13) . . ?
B1 C4 B6 114.87(12) . . ?
B2 C4 B6 115.07(13) . . ?
B3 C4 B6 62.80(11) . . ?
B1 C4 B5 115.46(13) . . ?
B2 C4 B5 62.71(12) . . ?
B3 C4 B5 115.29(12) . . ?
B6 C4 B5 62.95(11) . . ?
B1 C4 H4 118.7(13) . . ?
B2 C4 H4 115.0(13) . . ?
B3 C4 H4 120.4(13) . . ?
B6 C4 H4 118.1(13) . . ?
B5 C4 H4 114.7(13) . . ?
B2 C5 B1 63.74(12) . . ?
B2 C5 B9 62.95(12) . . ?
B1 C5 B9 115.86(14) . . ?
B2 C5 B4 115.49(13) . . ?
B1 C5 B4 62.68(12) . . ?
B9 C5 B4 114.90(13) . . ?
B2 C5 B8 114.99(13) . . ?
B1 C5 B8 114.77(13) . . ?
B9 C5 B8 62.74(11) . . ?
B4 C5 B8 62.45(11) . . ?
B2 C5 H5 116.9(15) . . ?
B1 C5 H5 115.0(15) . . ?
B9 C5 H5 119.3(15) . . ?
B4 C5 H5 116.5(15) . . ?
B8 C5 H5 119.3(15) . . ?
B11 C6 B12 64.20(11) . . ?
B11 C6 B16 114.65(14) . . ?
B12 C6 B16 114.32(13) . . ?
B11 C6 B13 62.38(12) . . ?
B12 C6 B13 115.66(14) . . ?
B16 C6 B13 62.93(11) . . ?
B11 C6 B15 115.71(13) . . ?
B12 C6 B15 62.21(11) . . ?
B16 C6 B15 62.72(11) . . ?
B13 C6 B15 115.39(14) . . ?
B11 C6 H6 117.1(13) . . ?
B12 C6 H6 115.9(13) . . ?
B16 C6 H6 118.9(13) . . ?
B13 C6 H6 118.7(13) . . ?
B15 C6 H6 116.5(13) . . ?
B12 C7 B11 64.04(11) . . ?
B12 C7 B18 114.31(12) . . ?
B11 C7 B18 114.58(13) . . ?
B12 C7 B14 115.43(13) . . ?
B11 C7 B14 62.26(12) . . ?
B18 C7 B14 62.99(11) . . ?
B12 C7 B19 62.39(11) . . ?
B11 C7 B19 115.81(13) . . ?
B18 C7 B19 62.73(10) . . ?
B14 C7 B19 115.50(12) . . ?
B12 C7 H7 117.2(12) . . ?
B11 C7 H7 117.8(12) . . ?
B18 C7 H7 117.8(13) . . ?
B14 C7 H7 118.0(12) . . ?
B19 C7 H7 116.5(12) . . ?
B21 C8 B22 63.92(12) . . ?
B21 C8 B26 114.45(14) . . ?
B22 C8 B26 114.19(13) . . ?
B21 C8 B23 62.28(12) . . ?
B22 C8 B23 115.39(15) . . ?
B26 C8 B23 62.99(11) . . ?
B21 C8 B25 115.70(14) . . ?
B22 C8 B25 62.39(11) . . ?
B26 C8 B25 62.69(10) . . ?
B23 C8 B25 115.54(13) . . ?
B21 C8 H8 117.7(12) . . ?
B22 C8 H8 118.0(13) . . ?
B26 C8 H8 117.6(13) . . ?
B23 C8 H8 117.0(13) . . ?
B25 C8 H8 117.2(13) . . ?
B21 C9 B22 64.06(13) . . ?
B21 C9 B28 114.66(14) . . ?
B22 C9 B28 114.55(13) . . ?
B21 C9 B24 62.38(13) . . ?
B22 C9 B24 115.57(15) . . ?
B28 C9 B24 62.85(12) . . ?
B21 C9 B29 115.71(14) . . ?
B22 C9 B29 62.24(11) . . ?
B28 C9 B29 63.04(11) . . ?
B24 C9 B29 115.57(13) . . ?
B21 C9 H9 116.1(15) . . ?
B22 C9 H9 116.1(15) . . ?
B28 C9 H9 119.3(14) . . ?
B24 C9 H9 118.0(15) . . ?
B29 C9 H9 117.5(15) . . ?
C15 C10 C11 118.7(2) . . ?
C15 C10 C16 120.8(2) . . ?
C11 C10 C16 120.5(2) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.7(2) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15F C10F C11F 117.7(11) . . ?
C15F C10F C16F 124.0(12) . . ?
C11F C10F C16F 118.2(11) . . ?
C10F C11F C12F 119.1(12) . . ?
C10F C11F H11F 120.4 . . ?
C12F C11F H11F 120.4 . . ?
C13F C12F C11F 120.7(13) . . ?
C13F C12F H12F 119.7 . . ?
C11F C12F H12F 119.7 . . ?
C12F C13F C14F 117.6(13) . . ?
C12F C13F H13F 121.2 . . ?
C14F C13F H13F 121.2 . . ?
C15F C14F C13F 121.8(14) . . ?
C15F C14F H14F 119.1 . . ?
C13F C14F H14F 119.1 . . ?
C14F C15F C10F 122.8(14) . . ?
C14F C15F H15F 118.6 . . ?
C10F C15F H15F 118.6 . . ?
C10F C16F H16D 109.5 . . ?
C10F C16F H16E 109.5 . . ?
H16D C16F H16E 109.5 . . ?
C10F C16F H16F 109.5 . . ?
H16D C16F H16F 109.5 . . ?
H16E C16F H16F 109.5 . . ?
C22 C17 C18 120.7(5) . . ?
C22 C17 C23 111.7(6) . . ?
C18 C17 C23 127.6(6) . . ?
C19 C18 C17 118.1(5) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 118.6(9) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 123.9(7) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C17 C22 C21 118.7(5) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 122.8(5) . . ?
C29 C24 C30 109.3(6) . . ?
C25 C24 C30 127.9(6) . . ?
C24 C25 C26 117.0(4) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 H25 121.5 . . ?
C27 C26 C25 115.8(6) . . ?
C27 C26 H26 122.1 . . ?
C25 C26 H26 122.1 . . ?
C28 C27 C26 121.5(8) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 125.1(7) . . ?
C27 C28 H28 117.5 . . ?
C29 C28 H28 117.5 . . ?
C24 C29 C28 117.7(6) . . ?
C24 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 B1 C5 100.37(14) . . ?
C4 B1 B3 58.99(10) . . ?
C5 B1 B3 104.99(13) . . ?
C4 B1 B4 104.42(12) . . ?
C5 B1 B4 59.22(11) . . ?
B3 B1 B4 59.94(11) . . ?
C4 B1 B2 58.36(11) . . ?
C5 B1 B2 57.95(12) . . ?
B3 B1 B2 108.25(13) . . ?
B4 B1 B2 107.90(14) . . ?
C4 B1 H1X 125.2(12) . . ?
C5 B1 H1X 123.7(12) . . ?
B3 B1 H1X 125.3(12) . . ?
B4 B1 H1X 124.8(12) . . ?
B2 B1 H1X 117.5(12) . . ?
C5 B2 C4 100.45(14) . . ?
C5 B2 B9 59.00(12) . . ?
C4 B2 B9 104.82(13) . . ?
C5 B2 B5 104.68(13) . . ?
C4 B2 B5 58.96(11) . . ?
B9 B2 B5 60.12(11) . . ?
C5 B2 B1 58.31(12) . . ?
C4 B2 B1 58.12(11) . . ?
B9 B2 B1 108.15(14) . . ?
B5 B2 B1 107.92(14) . . ?
C5 B2 H2X 124.2(12) . . ?
C4 B2 H2X 123.5(12) . . ?
B9 B2 H2X 126.4(12) . . ?
B5 B2 H2X 126.1(12) . . ?
B1 B2 H2X 116.0(12) . . ?
C4 B3 B1 58.37(10) . . ?
C4 B3 B4 104.16(13) . . ?
B1 B3 B4 60.21(11) . . ?
C4 B3 B6 58.64(10) . . ?
B1 B3 B6 107.92(14) . . ?
B4 B3 B6 107.59(13) . . ?
C4 B3 B7 104.46(13) . . ?
B1 B3 B7 108.57(13) . . ?
B4 B3 B7 60.22(10) . . ?
B6 B3 B7 59.67(10) . . ?
C4 B3 H3X 120.8(11) . . ?
B1 B3 H3X 119.3(11) . . ?
B4 B3 H3X 125.7(11) . . ?
B6 B3 H3X 120.7(11) . . ?
B7 B3 H3X 126.0(11) . . ?
C5 B4 B3 104.08(13) . . ?
C5 B4 B1 58.10(11) . . ?
B3 B4 B1 59.86(10) . . ?
C5 B4 B8 58.92(11) . . ?
B3 B4 B8 108.43(13) . . ?
B1 B4 B8 108.06(15) . . ?
C5 B4 B7 105.03(14) . . ?
B3 B4 B7 60.38(10) . . ?
B1 B4 B7 108.42(13) . . ?
B8 B4 B7 60.41(10) . . ?
C5 B4 H4X 118.4(12) . . ?
B3 B4 H4X 127.0(12) . . ?
B1 B4 H4X 118.2(12) . . ?
B8 B4 H4X 119.8(12) . . ?
B7 B4 H4X 127.9(12) . . ?
C4 B5 B2 58.33(11) . . ?
C4 B5 B9 104.16(14) . . ?
B2 B5 B9 59.88(11) . . ?
C4 B5 B6 58.43(10) . . ?
B2 B5 B6 107.71(14) . . ?
B9 B5 B6 108.12(13) . . ?
C4 B5 B10 104.44(13) . . ?
B2 B5 B10 108.33(13) . . ?
B9 B5 B10 60.51(10) . . ?
B6 B5 B10 59.99(10) . . ?
C4 B5 H5X 119.1(13) . . ?
B2 B5 H5X 118.4(12) . . ?
B9 B5 H5X 126.6(13) . . ?
B6 B5 H5X 120.4(12) . . ?
B10 B5 H5X 127.7(13) . . ?
C4 B6 B7 104.96(12) . . ?
C4 B6 B3 58.56(10) . . ?
B7 B6 B3 60.40(10) . . ?
C4 B6 B5 58.61(11) . . ?
B7 B6 B5 108.65(12) . . ?
B3 B6 B5 108.19(12) . . ?
C4 B6 B10 104.62(12) . . ?
B7 B6 B10 60.48(10) . . ?
B3 B6 B10 108.58(12) . . ?
B5 B6 B10 60.04(10) . . ?
C4 B6 H6X 119.7(11) . . ?
B7 B6 H6X 126.3(11) . . ?
B3 B6 H6X 119.9(11) . . ?
B5 B6 H6X 119.0(11) . . ?
B10 B6 H6X 126.0(11) . . ?
B6 B7 B4 107.14(12) . . ?
B6 B7 B3 59.93(10) . . ?
B4 B7 B3 59.40(10) . . ?
B6 B7 B10 60.07(10) . . ?
B4 B7 B10 107.38(13) . . ?
B3 B7 B10 107.88(12) . . ?
B6 B7 B8 107.10(13) . . ?
B4 B7 B8 59.72(11) . . ?
B3 B7 B8 107.10(12) . . ?
B10 B7 B8 59.45(10) . . ?
B6 B7 H7X 121.7(10) . . ?
B4 B7 H7X 121.9(10) . . ?
B3 B7 H7X 120.9(11) . . ?
B10 B7 H7X 122.7(11) . . ?
B8 B7 H7X 123.4(10) . . ?
C5 B8 B10 104.44(12) . . ?
C5 B8 B4 58.63(11) . . ?
B10 B8 B4 108.12(12) . . ?
C5 B8 B9 58.22(11) . . ?
B10 B8 B9 60.52(10) . . ?
B4 B8 B9 107.98(13) . . ?
C5 B8 B7 104.38(12) . . ?
B10 B8 B7 60.24(10) . . ?
B4 B8 B7 59.87(11) . . ?
B9 B8 B7 108.58(12) . . ?
C5 B8 H8X 118.2(11) . . ?
B10 B8 H8X 127.8(11) . . ?
B4 B8 H8X 118.9(11) . . ?
B9 B8 H8X 118.8(11) . . ?
B7 B8 H8X 127.8(11) . . ?
C5 B9 B2 58.05(12) . . ?
C5 B9 B5 103.87(14) . . ?
B2 B9 B5 60.00(11) . . ?
C5 B9 B8 59.04(11) . . ?
B2 B9 B8 107.91(15) . . ?
B5 B9 B8 107.55(13) . . ?
C5 B9 B10 104.34(14) . . ?
B2 B9 B10 108.02(13) . . ?
B5 B9 B10 60.01(10) . . ?
B8 B9 B10 59.59(10) . . ?
C5 B9 H9X 119.5(12) . . ?
B2 B9 H9X 120.7(12) . . ?
B5 B9 H9X 128.0(12) . . ?
B8 B9 H9X 118.5(12) . . ?
B10 B9 H9X 126.2(12) . . ?
B8 B10 B6 107.28(13) . . ?
B8 B10 B5 107.38(12) . . ?
B6 B10 B5 59.98(10) . . ?
B8 B10 B7 60.31(10) . . ?
B6 B10 B7 59.45(10) . . ?
B5 B10 B7 107.77(13) . . ?
B8 B10 B9 59.89(11) . . ?
B6 B10 B9 107.30(12) . . ?
B5 B10 B9 59.48(11) . . ?
B7 B10 B9 108.13(13) . . ?
B8 B10 S1 128.53(11) . . ?
B6 B10 S1 119.26(10) . . ?
B5 B10 S1 113.93(11) . . ?
B7 B10 S1 127.83(11) . . ?
B9 B10 S1 119.35(12) . . ?
C6 B11 C7 100.56(12) . . ?
C6 B11 B13 59.36(11) . . ?
C7 B11 B13 105.23(14) . . ?
C6 B11 B14 105.19(14) . . ?
C7 B11 B14 59.21(11) . . ?
B13 B11 B14 60.34(12) . . ?
C6 B11 B12 58.04(11) . . ?
C7 B11 B12 57.94(11) . . ?
B13 B11 B12 108.12(13) . . ?
B14 B11 B12 107.91(13) . . ?
C6 B11 H11X 121.7(11) . . ?
C7 B11 H11X 124.9(11) . . ?
B13 B11 H11X 125.6(11) . . ?
B14 B11 H11X 127.9(11) . . ?
B12 B11 H11X 115.2(11) . . ?
C6 B12 C7 100.41(14) . . ?
C6 B12 B15 59.55(10) . . ?
C7 B12 B15 105.44(13) . . ?
C6 B12 B19 105.71(13) . . ?
C7 B12 B19 59.34(10) . . ?
B15 B12 B19 60.73(10) . . ?
C6 B12 B11 57.76(11) . . ?
C7 B12 B11 58.02(11) . . ?
B15 B12 B11 108.21(14) . . ?
B19 B12 B11 108.33(14) . . ?
C6 B12 H12X 122.3(12) . . ?
C7 B12 H12X 125.2(12) . . ?
B15 B12 H12X 124.5(12) . . ?
B19 B12 H12X 126.3(12) . . ?
B11 B12 H12X 116.5(12) . . ?
C6 B13 B11 58.26(11) . . ?
C6 B13 B14 103.97(13) . . ?
B11 B13 B14 59.83(12) . . ?
C6 B13 B16 58.27(11) . . ?
B11 B13 B16 107.41(14) . . ?
B14 B13 B16 107.76(13) . . ?
C6 B13 B17 104.07(13) . . ?
B11 B13 B17 107.82(13) . . ?
B14 B13 B17 60.13(11) . . ?
B16 B13 B17 59.90(11) . . ?
C6 B13 H13X 119.2(13) . . ?
B11 B13 H13X 117.2(12) . . ?
B14 B13 H13X 125.7(12) . . ?
B16 B13 H13X 122.0(12) . . ?
B17 B13 H13X 128.9(13) . . ?
C7 B14 B11 58.54(11) . . ?
C7 B14 B13 104.31(14) . . ?
B11 B14 B13 59.82(12) . . ?
C7 B14 B17 104.21(12) . . ?
B11 B14 B17 107.89(14) . . ?
B13 B14 B17 60.23(11) . . ?
C7 B14 B18 58.32(10) . . ?
B11 B14 B18 107.66(13) . . ?
B13 B14 B18 108.02(13) . . ?
B17 B14 B18 59.94(10) . . ?
C7 B14 H14X 119.6(12) . . ?
B11 B14 H14X 119.9(12) . . ?
B13 B14 H14X 126.9(12) . . ?
B17 B14 H14X 126.8(12) . . ?
B18 B14 H14X 119.5(12) . . ?
C6 B15 B12 58.24(10) . . ?
C6 B15 B20 104.09(13) . . ?
B12 B15 B20 107.62(13) . . ?
C6 B15 B16 58.13(11) . . ?
B12 B15 B16 107.25(13) . . ?
B20 B15 B16 60.15(10) . . ?
C6 B15 B19 103.93(12) . . ?
B12 B15 B19 59.72(10) . . ?
B20 B15 B19 60.05(10) . . ?
B16 B15 B19 107.86(13) . . ?
C6 B15 H15X 118.1(11) . . ?
B12 B15 H15X 118.1(11) . . ?
B20 B15 H15X 129.1(11) . . ?
B16 B15 H15X 120.3(11) . . ?
B19 B15 H15X 127.5(11) . . ?
C6 B16 B17 104.61(13) . . ?
C6 B16 B15 59.16(11) . . ?
B17 B16 B15 108.57(13) . . ?
C6 B16 B13 58.80(11) . . ?
B17 B16 B13 60.07(11) . . ?
B15 B16 B13 109.02(13) . . ?
C6 B16 B20 104.69(12) . . ?
B17 B16 B20 60.41(10) . . ?
B15 B16 B20 59.90(10) . . ?
B13 B16 B20 108.63(13) . . ?
C6 B16 H16X 122.1(11) . . ?
B17 B16 H16X 125.3(11) . . ?
B15 B16 H16X 118.7(11) . . ?
B13 B16 H16X 121.3(11) . . ?
B20 B16 H16X 123.6(11) . . ?
B16 B17 B14 107.48(14) . . ?
B16 B17 B18 107.30(13) . . ?
B14 B17 B18 60.13(10) . . ?
B16 B17 B13 60.03(11) . . ?
B14 B17 B13 59.65(11) . . ?
B18 B17 B13 107.71(13) . . ?
B16 B17 B20 59.94(10) . . ?
B14 B17 B20 108.07(13) . . ?
B18 B17 B20 59.75(9) . . ?
B13 B17 B20 108.22(14) . . ?
B16 B17 H17X 122.7(11) . . ?
B14 B17 H17X 120.5(11) . . ?
B18 B17 H17X 122.3(11) . . ?
B13 B17 H17X 120.6(11) . . ?
B20 B17 H17X 123.1(11) . . ?
C7 B18 B20 104.65(13) . . ?
C7 B18 B19 58.99(10) . . ?
B20 B18 B19 60.16(10) . . ?
C7 B18 B17 104.50(13) . . ?
B20 B18 B17 60.46(10) . . ?
B19 B18 B17 108.80(13) . . ?
C7 B18 B14 58.69(10) . . ?
B20 B18 B14 108.48(13) . . ?
B19 B18 B14 108.83(13) . . ?
B17 B18 B14 59.93(10) . . ?
C7 B18 H18X 121.1(11) . . ?
B20 B18 H18X 125.0(10) . . ?
B19 B18 H18X 119.0(11) . . ?
B17 B18 H18X 125.6(11) . . ?
B14 B18 H18X 120.3(10) . . ?
C7 B19 B12 58.27(10) . . ?
C7 B19 B18 58.29(10) . . ?
B12 B19 B18 107.27(12) . . ?
C7 B19 B20 103.93(12) . . ?
B12 B19 B20 107.28(12) . . ?
B18 B19 B20 59.91(10) . . ?
C7 B19 B15 103.72(12) . . ?
B12 B19 B15 59.55(10) . . ?
B18 B19 B15 107.46(12) . . ?
B20 B19 B15 59.79(10) . . ?
C7 B19 H19X 117.1(10) . . ?
B12 B19 H19X 117.8(11) . . ?
B18 B19 H19X 120.0(11) . . ?
B20 B19 H19X 130.1(10) . . ?
B15 B19 H19X 128.5(10) . . ?
B15 B20 B18 107.78(12) . . ?
B15 B20 B16 59.96(11) . . ?
B18 B20 B16 107.10(12) . . ?
B15 B20 B19 60.16(10) . . ?
B18 B20 B19 59.93(10) . . ?
B16 B20 B19 107.80(12) . . ?
B15 B20 B17 108.02(12) . . ?
B18 B20 B17 59.78(10) . . ?
B16 B20 B17 59.66(10) . . ?
B19 B20 B17 108.08(12) . . ?
B15 B20 S2 126.98(11) . . ?
B18 B20 S2 120.43(11) . . ?
B16 B20 S2 118.69(11) . . ?
B19 B20 S2 128.16(11) . . ?
B17 B20 S2 114.21(11) . . ?
C9 B21 C8 100.80(13) . . ?
C9 B21 B23 105.41(14) . . ?
C8 B21 B23 59.38(11) . . ?
C9 B21 B24 59.48(12) . . ?
C8 B21 B24 105.38(13) . . ?
B23 B21 B24 60.31(12) . . ?
C9 B21 B22 58.09(12) . . ?
C8 B21 B22 58.09(11) . . ?
B23 B21 B22 108.22(13) . . ?
B24 B21 B22 108.29(14) . . ?
C9 B21 H21X 122.7(13) . . ?
C8 B21 H21X 124.3(12) . . ?
B23 B21 H21X 126.5(13) . . ?
B24 B21 H21X 125.4(12) . . ?
B22 B21 H21X 116.1(13) . . ?
C9 B22 C8 100.55(13) . . ?
C9 B22 B29 59.56(11) . . ?
C8 B22 B29 105.75(12) . . ?
C9 B22 B25 105.78(13) . . ?
C8 B22 B25 59.49(10) . . ?
B29 B22 B25 60.84(10) . . ?
C9 B22 B21 57.86(12) . . ?
C8 B22 B21 57.99(11) . . ?
B29 B22 B21 108.39(14) . . ?
B25 B22 B21 108.42(13) . . ?
C9 B22 H22X 124.6(11) . . ?
C8 B22 H22X 122.3(11) . . ?
B29 B22 H22X 126.7(11) . . ?
B25 B22 H22X 125.1(11) . . ?
B21 B22 H22X 115.7(11) . . ?
C8 B23 B21 58.33(11) . . ?
C8 B23 B24 104.24(14) . . ?
B21 B23 B24 59.86(13) . . ?
C8 B23 B27 104.18(13) . . ?
B21 B23 B27 107.79(14) . . ?
B24 B23 B27 60.19(11) . . ?
C8 B23 B26 58.06(10) . . ?
B21 B23 B26 107.15(13) . . ?
B24 B23 B26 107.83(14) . . ?
B27 B23 B26 59.99(10) . . ?
C8 B23 H23X 119.4(12) . . ?
B21 B23 H23X 119.9(12) . . ?
B24 B23 H23X 127.1(12) . . ?
B27 B23 H23X 127.0(12) . . ?
B26 B23 H23X 119.7(12) . . ?
C9 B24 B21 58.14(12) . . ?
C9 B24 B23 104.02(14) . . ?
B21 B24 B23 59.83(12) . . ?
C9 B24 B27 104.15(13) . . ?
B21 B24 B27 107.75(14) . . ?
B23 B24 B27 60.18(11) . . ?
C9 B24 B28 58.27(11) . . ?
B21 B24 B28 107.36(14) . . ?
B23 B24 B28 108.08(13) . . ?
B27 B24 B28 60.13(10) . . ?
C9 B24 H24X 118.4(12) . . ?
B21 B24 H24X 119.7(12) . . ?
B23 B24 H24X 128.2(13) . . ?
B27 B24 H24X 127.7(12) . . ?
B28 B24 H24X 118.8(12) . . ?
C8 B25 B22 58.12(10) . . ?
C8 B25 B26 57.99(10) . . ?
B22 B25 B26 106.81(13) . . ?
C8 B25 B30 103.74(12) . . ?
B22 B25 B30 107.01(13) . . ?
B26 B25 B30 59.99(10) . . ?
C8 B25 B29 103.62(13) . . ?
B22 B25 B29 59.42(11) . . ?
B26 B25 B29 107.50(13) . . ?
B30 B25 B29 59.85(10) . . ?
C8 B25 H25X 118.4(10) . . ?
B22 B25 H25X 117.2(10) . . ?
B26 B25 H25X 121.9(11) . . ?
B30 B25 H25X 130.1(10) . . ?
B29 B25 H25X 126.6(11) . . ?
C8 B26 B25 59.32(10) . . ?
C8 B26 B27 104.85(12) . . ?
B25 B26 B27 109.12(13) . . ?
C8 B26 B23 58.95(10) . . ?
B25 B26 B23 109.40(12) . . ?
B27 B26 B23 59.98(11) . . ?
C8 B26 B30 104.93(12) . . ?
B25 B26 B30 60.24(10) . . ?
B27 B26 B30 60.43(10) . . ?
B23 B26 B30 108.58(13) . . ?
C8 B26 H26X 119.5(10) . . ?
B25 B26 H26X 118.6(10) . . ?
B27 B26 H26X 126.3(10) . . ?
B23 B26 H26X 119.3(10) . . ?
B30 B26 H26X 126.2(10) . . ?
B23 B27 B24 59.63(12) . . ?
B23 B27 B26 60.03(11) . . ?
B24 B27 B26 107.42(13) . . ?
B23 B27 B28 107.51(13) . . ?
B24 B27 B28 59.95(11) . . ?
B26 B27 B28 107.16(12) . . ?
B23 B27 B30 108.13(12) . . ?
B24 B27 B30 108.02(13) . . ?
B26 B27 B30 59.82(10) . . ?
B28 B27 B30 59.83(10) . . ?
B23 B27 H27X 120.5(11) . . ?
B24 B27 H27X 121.3(10) . . ?
B26 B27 H27X 122.0(10) . . ?
B28 B27 H27X 123.1(11) . . ?
B30 B27 H27X 122.8(10) . . ?
C9 B28 B24 58.88(11) . . ?
C9 B28 B30 104.40(13) . . ?
B24 B28 B30 108.37(14) . . ?
C9 B28 B27 104.44(13) . . ?
B24 B28 B27 59.91(11) . . ?
B30 B28 B27 60.32(10) . . ?
C9 B28 B29 58.92(10) . . ?
B24 B28 B29 108.87(14) . . ?
B30 B28 B29 59.91(10) . . ?
B27 B28 B29 108.47(13) . . ?
C9 B28 H28X 121.0(11) . . ?
B24 B28 H28X 118.7(11) . . ?
B30 B28 H28X 126.2(11) . . ?
B27 B28 H28X 124.9(12) . . ?
B29 B28 H28X 120.6(12) . . ?
C9 B29 B22 58.19(11) . . ?
C9 B29 B30 103.74(12) . . ?
B22 B29 B30 107.38(13) . . ?
C9 B29 B28 58.04(11) . . ?
B22 B29 B28 107.09(13) . . ?
B30 B29 B28 59.92(10) . . ?
C9 B29 B25 103.90(13) . . ?
B22 B29 B25 59.74(11) . . ?
B30 B29 B25 60.00(10) . . ?
B28 B29 B25 107.74(13) . . ?
C9 B29 H29X 118.8(11) . . ?
B22 B29 H29X 117.9(11) . . ?
B30 B29 H29X 129.1(11) . . ?
B28 B29 H29X 121.2(11) . . ?
B25 B29 H29X 126.6(11) . . ?
B26 B30 B29 107.56(12) . . ?
B26 B30 B28 107.13(12) . . ?
B29 B30 B28 60.18(10) . . ?
B26 B30 B25 59.77(10) . . ?
B29 B30 B25 60.15(10) . . ?
B28 B30 B25 108.07(12) . . ?
B26 B30 B27 59.75(10) . . ?
B29 B30 B27 108.32(12) . . ?
B28 B30 B27 59.86(10) . . ?
B25 B30 B27 108.19(12) . . ?
B26 B30 S3 119.46(10) . . ?
B29 B30 S3 127.50(11) . . ?
B28 B30 S3 120.02(11) . . ?
B25 B30 S3 126.81(11) . . ?
B27 B30 S3 114.51(10) . . ?

_refine_diff_density_max         1.320
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_comp8_x2388fin_acetone
_database_code_depnum_ccdc_archive 'CCDC 1898714'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H23 B20 N3 O S2, C3 H6 O'
_chemical_formula_sum            'C10 H29 B20 N3 O2 S2'
_chemical_formula_weight         503.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

_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                   6.8440(2)
_cell_length_b                   11.5187(10)
_cell_length_c                   16.8796(13)
_cell_angle_alpha                79.036(7)
_cell_angle_beta                 86.920(4)
_cell_angle_gamma                87.857(5)
_cell_volume                     1304.01(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1789
_cell_measurement_theta_min      2.9780
_cell_measurement_theta_max      27.2050

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.223
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            6900
_diffrn_reflns_av_unetI/netI     0.1456
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.981
_diffrn_reflns_theta_max         27.692
_diffrn_reflns_theta_full        25.350
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6900
_reflns_number_gt                3579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Refined as a 2-component twin.
 Twin law by rows for the first and second danain:
 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
 1.0001 -0.0039  0.0012  0.1063 -1.0004  0.0037  0.2693 -0.0056 -0.9999
 Twin domain ratio for the first and second domain: 0.881(3):0.119(3).
 All carbaborane carbon atoms could be localized from a bond length
 and displacement parameter analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6900
_refine_ls_number_parameters     450
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_restrained_S_all      0.775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84634(10) 0.52133(7) 0.20908(4) 0.0235(2) Uani 1 1 d . . . . .
S2 S 0.59179(10) 0.09373(7) 0.22205(4) 0.0238(2) Uani 1 1 d . . . . .
O1 O 0.8815(3) 0.20607(18) 0.45299(11) 0.0297(5) Uani 1 1 d . . . . .
O2 O 0.7398(3) -0.07317(19) 0.42980(12) 0.0326(5) Uani 1 1 d . . . . .
N1 N 0.8713(3) 0.3541(2) 0.34196(13) 0.0213(6) Uani 1 1 d . . . . .
N2 N 0.7125(3) 0.3111(2) 0.22785(13) 0.0201(6) Uani 1 1 d . . . . .
N3 N 0.7611(3) 0.1633(3) 0.34002(14) 0.0218(6) Uani 1 1 d . . . . .
C1 C 1.1037(4) 0.7268(3) 0.37699(18) 0.0259(8) Uani 1 1 d . . . . .
C2 C 1.3905(4) 0.6370(3) 0.30154(17) 0.0254(8) Uani 1 1 d . . . . .
C3 C 0.8081(4) 0.3811(3) 0.26889(16) 0.0190(7) Uani 1 1 d . . . . .
C4 C 0.6939(3) 0.2019(3) 0.26549(16) 0.0182(7) Uani 1 1 d . . . . .
C5 C 0.8409(4) 0.2423(3) 0.38314(17) 0.0212(7) Uani 1 1 d . . . . .
C6 C 0.3620(4) 0.2987(3) -0.01077(17) 0.0287(8) Uani 1 1 d . . . . .
C7 C 0.0819(4) 0.2812(3) 0.09861(17) 0.0274(8) Uani 1 1 d . . . . .
C8 C 0.6708(5) -0.2453(3) 0.5255(2) 0.0380(9) Uani 1 1 d D . . . .
C9 C 0.7181(4) -0.1176(3) 0.50097(19) 0.0282(8) Uani 1 1 d . . . . .
C10 C 0.7356(5) -0.0490(4) 0.5661(2) 0.0399(9) Uani 1 1 d D . . . .
B1 B 1.3342(5) 0.7563(3) 0.3416(2) 0.0261(9) Uani 1 1 d . . . . .
B2 B 1.2648(5) 0.6127(3) 0.3916(2) 0.0256(9) Uani 1 1 d . . . . .
B3 B 1.3319(5) 0.7628(3) 0.2372(2) 0.0271(9) Uani 1 1 d . . . . .
B4 B 1.1351(5) 0.8250(4) 0.2881(2) 0.0300(9) Uani 1 1 d . . . . .
B5 B 1.2197(5) 0.5293(3) 0.3179(2) 0.0224(8) Uani 1 1 d . . . . .
B6 B 1.2597(5) 0.6224(3) 0.2221(2) 0.0230(8) Uani 1 1 d . . . . .
B7 B 1.0886(5) 0.7419(3) 0.2140(2) 0.0271(9) Uani 1 1 d . . . . .
B8 B 0.9437(5) 0.7229(3) 0.3045(2) 0.0292(9) Uani 1 1 d . . . . .
B9 B 1.0226(5) 0.5921(3) 0.3693(2) 0.0274(9) Uani 1 1 d . . . . .
B10 B 1.0180(4) 0.5981(3) 0.26391(19) 0.0211(8) Uani 1 1 d . . . . .
B11 B 0.1174(5) 0.2857(3) -0.0011(2) 0.0246(9) Uani 1 1 d . . . . .
B12 B 0.2436(5) 0.3797(4) 0.0514(2) 0.0304(9) Uani 1 1 d . . . . .
B13 B 0.2689(5) 0.1631(4) -0.0095(2) 0.0314(10) Uani 1 1 d . . . . .
B14 B 0.0802(5) 0.1524(3) 0.0648(2) 0.0289(9) Uani 1 1 d . . . . .
B15 B 0.4754(5) 0.3133(4) 0.0738(2) 0.0296(9) Uani 1 1 d . . . . .
B16 B 0.4905(5) 0.1798(4) 0.0365(2) 0.0299(9) Uani 1 1 d . . . . .
B17 B 0.3114(5) 0.0843(3) 0.0888(2) 0.0273(9) Uani 1 1 d . . . . .
B18 B 0.1812(5) 0.1609(3) 0.1571(2) 0.0247(9) Uani 1 1 d . . . . .
B19 B 0.2843(5) 0.3016(3) 0.1491(2) 0.0258(9) Uani 1 1 d . . . . .
B20 B 0.4360(4) 0.1771(3) 0.14065(18) 0.0187(8) Uani 1 1 d . . . . .
H1N3 H 0.757(4) 0.088(3) 0.3671(18) 0.049(11) Uiso 1 1 d . . . . .
H1X H 1.431(3) 0.798(2) 0.3727(13) 0.017(7) Uiso 1 1 d . . . . .
H2X H 1.331(3) 0.577(2) 0.4476(14) 0.028(7) Uiso 1 1 d . . . . .
H3X H 1.448(3) 0.809(2) 0.1969(13) 0.018(7) Uiso 1 1 d . . . . .
H4X H 1.107(3) 0.909(2) 0.2858(13) 0.014(7) Uiso 1 1 d . . . . .
H5X H 1.264(3) 0.441(2) 0.3272(13) 0.013(7) Uiso 1 1 d . . . . .
H6X H 1.331(3) 0.588(2) 0.1734(13) 0.013(6) Uiso 1 1 d . . . . .
H7X H 1.033(3) 0.781(2) 0.1561(14) 0.026(7) Uiso 1 1 d . . . . .
H8X H 0.796(3) 0.761(2) 0.3118(14) 0.030(7) Uiso 1 1 d . . . . .
H9X H 0.926(3) 0.541(2) 0.4155(13) 0.019(7) Uiso 1 1 d . . . . .
H11X H 0.018(3) 0.331(2) -0.0431(13) 0.020 Uiso 1 1 d . U . . .
H12X H 0.215(3) 0.467(3) 0.0362(15) 0.038(9) Uiso 1 1 d . . . . .
H13X H 0.275(3) 0.133(2) -0.0688(14) 0.029(7) Uiso 1 1 d . . . . .
H14X H -0.053(4) 0.112(2) 0.0655(15) 0.041(8) Uiso 1 1 d . . . . .
H15X H 0.593(4) 0.364(3) 0.0652(15) 0.042(9) Uiso 1 1 d . . . . .
H16X H 0.627(4) 0.152(2) 0.0097(15) 0.040(8) Uiso 1 1 d . . . . .
H17X H 0.333(3) -0.017(3) 0.1032(15) 0.044(9) Uiso 1 1 d . . . . .
H18X H 0.113(3) 0.119(2) 0.2137(14) 0.024(7) Uiso 1 1 d . . . . .
H19X H 0.267(3) 0.346(2) 0.1983(15) 0.031(8) Uiso 1 1 d . . . . .
H1 H 1.063(3) 0.755(2) 0.4247(15) 0.025(8) Uiso 1 1 d . . . . .
H2 H 1.515(3) 0.612(2) 0.3024(14) 0.025(8) Uiso 1 1 d . . . . .
H6 H 0.410(3) 0.337(2) -0.0638(14) 0.016(7) Uiso 1 1 d . . . . .
H7 H -0.041(3) 0.314(2) 0.1119(14) 0.030(8) Uiso 1 1 d . . . . .
H8A H 0.679(3) -0.282(3) 0.4785(13) 0.056(11) Uiso 1 1 d D . . . .
H8B H 0.545(3) -0.257(3) 0.5472(15) 0.069(12) Uiso 1 1 d D . . . .
H8C H 0.756(4) -0.292(3) 0.5610(15) 0.132(18) Uiso 1 1 d D . . . .
H10A H 0.800(4) 0.022(2) 0.549(2) 0.099(16) Uiso 1 1 d D . . . .
H10B H 0.610(3) -0.031(3) 0.5869(18) 0.086(13) Uiso 1 1 d D . . . .
H10C H 0.799(4) -0.093(3) 0.6096(17) 0.119(18) Uiso 1 1 d 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
S1 C3 1.754(3) . ?
S1 B10 1.878(3) . ?
S2 C4 1.745(3) . ?
S2 B20 1.878(3) . ?
O1 C5 1.217(3) . ?
O2 C9 1.217(3) . ?
N1 C3 1.307(3) . ?
N1 C5 1.360(4) . ?
N2 C4 1.305(3) . ?
N2 C3 1.363(3) . ?
N3 C4 1.351(3) . ?
N3 C5 1.410(3) . ?
N3 H1N3 0.90(3) . ?
C1 B2 1.673(5) . ?
C1 B1 1.680(4) . ?
C1 B8 1.693(4) . ?
C1 B9 1.697(5) . ?
C1 B4 1.708(5) . ?
C1 H1 0.95(2) . ?
C2 B1 1.668(5) . ?
C2 B2 1.687(4) . ?
C2 B3 1.687(5) . ?
C2 B6 1.689(4) . ?
C2 B5 1.710(4) . ?
C2 H2 0.89(2) . ?
C6 B11 1.683(4) . ?
C6 B12 1.689(5) . ?
C6 B16 1.690(5) . ?
C6 B15 1.700(4) . ?
C6 B13 1.705(5) . ?
C6 H6 0.96(2) . ?
C7 B12 1.674(5) . ?
C7 B11 1.679(4) . ?
C7 B18 1.685(4) . ?
C7 B14 1.688(5) . ?
C7 B19 1.711(4) . ?
C7 H7 0.94(2) . ?
C8 C9 1.493(5) . ?
C8 H8A 0.965(17) . ?
C8 H8B 0.923(16) . ?
C8 H8C 0.938(18) . ?
C9 C10 1.483(4) . ?
C10 H10A 0.934(18) . ?
C10 H10B 0.943(17) . ?
C10 H10C 0.930(17) . ?
B1 B3 1.751(5) . ?
B1 B4 1.755(5) . ?
B1 B2 1.777(5) . ?
B1 H1X 1.05(2) . ?
B2 B9 1.754(5) . ?
B2 B5 1.757(5) . ?
B2 H2X 1.07(2) . ?
B3 B4 1.762(5) . ?
B3 B7 1.766(5) . ?
B3 B6 1.775(5) . ?
B3 H3X 1.10(2) . ?
B4 B7 1.761(5) . ?
B4 B8 1.768(5) . ?
B4 H4X 0.97(2) . ?
B5 B9 1.771(5) . ?
B5 B10 1.773(5) . ?
B5 B6 1.775(5) . ?
B5 H5X 1.03(2) . ?
B6 B7 1.763(5) . ?
B6 B10 1.774(4) . ?
B6 H6X 1.07(2) . ?
B7 B8 1.758(5) . ?
B7 B10 1.781(5) . ?
B7 H7X 1.08(2) . ?
B8 B10 1.753(5) . ?
B8 B9 1.769(5) . ?
B8 H8X 1.10(2) . ?
B9 B10 1.768(5) . ?
B9 H9X 1.09(2) . ?
B11 B14 1.735(5) . ?
B11 B13 1.744(5) . ?
B11 B12 1.795(5) . ?
B11 H11X 1.06(2) . ?
B12 B19 1.752(5) . ?
B12 B15 1.763(5) . ?
B12 H12X 1.00(3) . ?
B13 B14 1.741(5) . ?
B13 B17 1.766(5) . ?
B13 B16 1.773(5) . ?
B13 H13X 1.12(2) . ?
B14 B18 1.759(5) . ?
B14 B17 1.772(5) . ?
B14 H14X 1.04(2) . ?
B15 B19 1.764(5) . ?
B15 B16 1.767(5) . ?
B15 B20 1.770(5) . ?
B15 H15X 1.00(3) . ?
B16 B17 1.763(5) . ?
B16 B20 1.773(5) . ?
B16 H16X 1.08(2) . ?
B17 B18 1.767(5) . ?
B17 B20 1.773(5) . ?
B17 H17X 1.15(3) . ?
B18 B20 1.762(4) . ?
B18 B19 1.771(5) . ?
B18 H18X 1.08(2) . ?
B19 B20 1.762(5) . ?
B19 H19X 1.06(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
C3 S1 B10 106.67(14) . . ?
C4 S2 B20 105.33(14) . . ?
C3 N1 C5 117.1(3) . . ?
C4 N2 C3 114.7(2) . . ?
C4 N3 C5 121.0(3) . . ?
C4 N3 H1N3 125(2) . . ?
C5 N3 H1N3 114(2) . . ?
B2 C1 B1 64.0(2) . . ?
B2 C1 B8 114.6(2) . . ?
B1 C1 B8 114.3(2) . . ?
B2 C1 B9 62.7(2) . . ?
B1 C1 B9 116.0(2) . . ?
B8 C1 B9 62.9(2) . . ?
B2 C1 B4 115.8(2) . . ?
B1 C1 B4 62.4(2) . . ?
B8 C1 B4 62.7(2) . . ?
B9 C1 B4 115.7(3) . . ?
B2 C1 H1 113.9(16) . . ?
B1 C1 H1 116.2(15) . . ?
B8 C1 H1 120.8(15) . . ?
B9 C1 H1 116.1(16) . . ?
B4 C1 H1 119.8(16) . . ?
B1 C2 B2 64.0(2) . . ?
B1 C2 B3 62.9(2) . . ?
B2 C2 B3 116.3(2) . . ?
B1 C2 B6 115.5(3) . . ?
B2 C2 B6 114.8(2) . . ?
B3 C2 B6 63.4(2) . . ?
B1 C2 B5 115.9(2) . . ?
B2 C2 B5 62.29(19) . . ?
B3 C2 B5 116.3(2) . . ?
B6 C2 B5 62.98(19) . . ?
B1 C2 H2 116.8(17) . . ?
B2 C2 H2 115.5(16) . . ?
B3 C2 H2 118.2(17) . . ?
B6 C2 H2 118.6(16) . . ?
B5 C2 H2 116.1(17) . . ?
N1 C3 N2 128.1(3) . . ?
N1 C3 S1 121.0(2) . . ?
N2 C3 S1 110.9(2) . . ?
N2 C4 N3 121.9(3) . . ?
N2 C4 S2 122.9(2) . . ?
N3 C4 S2 115.2(2) . . ?
O1 C5 N1 124.7(3) . . ?
O1 C5 N3 118.7(3) . . ?
N1 C5 N3 116.6(3) . . ?
B11 C6 B12 64.32(19) . . ?
B11 C6 B16 114.6(2) . . ?
B12 C6 B16 114.8(2) . . ?
B11 C6 B15 116.2(2) . . ?
B12 C6 B15 62.7(2) . . ?
B16 C6 B15 62.9(2) . . ?
B11 C6 B13 61.95(19) . . ?
B12 C6 B13 115.4(2) . . ?
B16 C6 B13 63.0(2) . . ?
B15 C6 B13 115.5(3) . . ?
B11 C6 H6 114.3(13) . . ?
B12 C6 H6 120.0(15) . . ?
B16 C6 H6 117.5(14) . . ?
B15 C6 H6 121.5(14) . . ?
B13 C6 H6 112.9(15) . . ?
B12 C7 B11 64.7(2) . . ?
B12 C7 B18 114.8(2) . . ?
B11 C7 B18 114.6(3) . . ?
B12 C7 B14 115.9(2) . . ?
B11 C7 B14 62.0(2) . . ?
B18 C7 B14 62.9(2) . . ?
B12 C7 B19 62.3(2) . . ?
B11 C7 B19 116.0(2) . . ?
B18 C7 B19 62.87(19) . . ?
B14 C7 B19 115.4(2) . . ?
B12 C7 H7 114.8(16) . . ?
B11 C7 H7 112.3(16) . . ?
B18 C7 H7 122.1(16) . . ?
B14 C7 H7 116.5(16) . . ?
B19 C7 H7 120.7(16) . . ?
C9 C8 H8A 109.4(19) . . ?
C9 C8 H8B 113(2) . . ?
H8A C8 H8B 105.9(19) . . ?
C9 C8 H8C 116(3) . . ?
H8A C8 H8C 103.8(19) . . ?
H8B C8 H8C 108(2) . . ?
O2 C9 C10 122.3(3) . . ?
O2 C9 C8 120.1(3) . . ?
C10 C9 C8 117.6(3) . . ?
C9 C10 H10A 113(2) . . ?
C9 C10 H10B 110(2) . . ?
H10A C10 H10B 107(2) . . ?
C9 C10 H10C 111(3) . . ?
H10A C10 H10C 109(2) . . ?
H10B C10 H10C 105.6(19) . . ?
C2 B1 C1 100.5(2) . . ?
C2 B1 B3 59.07(19) . . ?
C1 B1 B3 105.5(2) . . ?
C2 B1 B4 104.9(3) . . ?
C1 B1 B4 59.58(19) . . ?
B3 B1 B4 60.3(2) . . ?
C2 B1 B2 58.5(2) . . ?
C1 B1 B2 57.82(18) . . ?
B3 B1 B2 108.6(3) . . ?
B4 B1 B2 108.3(2) . . ?
C2 B1 H1X 125.0(13) . . ?
C1 B1 H1X 121.9(12) . . ?
B3 B1 H1X 127.4(12) . . ?
B4 B1 H1X 125.5(13) . . ?
B2 B1 H1X 115.1(13) . . ?
C1 B2 C2 100.0(2) . . ?
C1 B2 B9 59.29(19) . . ?
C2 B2 B9 105.2(2) . . ?
C1 B2 B5 105.4(2) . . ?
C2 B2 B5 59.50(18) . . ?
B9 B2 B5 60.60(19) . . ?
C1 B2 B1 58.17(19) . . ?
C2 B2 B1 57.49(18) . . ?
B9 B2 B1 108.4(3) . . ?
B5 B2 B1 108.2(2) . . ?
C1 B2 H2X 125.4(13) . . ?
C2 B2 H2X 123.3(12) . . ?
B9 B2 H2X 125.7(12) . . ?
B5 B2 H2X 124.1(14) . . ?
B1 B2 H2X 117.2(14) . . ?
C2 B3 B1 57.99(19) . . ?
C2 B3 B4 103.8(2) . . ?
B1 B3 B4 59.9(2) . . ?
C2 B3 B7 103.7(2) . . ?
B1 B3 B7 107.4(2) . . ?
B4 B3 B7 59.9(2) . . ?
C2 B3 B6 58.32(19) . . ?
B1 B3 B6 107.2(3) . . ?
B4 B3 B6 107.6(2) . . ?
B7 B3 B6 59.7(2) . . ?
C2 B3 H3X 118.8(12) . . ?
B1 B3 H3X 120.1(12) . . ?
B4 B3 H3X 128.3(12) . . ?
B7 B3 H3X 127.7(12) . . ?
B6 B3 H3X 118.9(12) . . ?
C1 B4 B1 58.02(19) . . ?
C1 B4 B7 103.9(3) . . ?
B1 B4 B7 107.5(3) . . ?
C1 B4 B3 103.9(3) . . ?
B1 B4 B3 59.7(2) . . ?
B7 B4 B3 60.2(2) . . ?
C1 B4 B8 58.28(19) . . ?
B1 B4 B8 107.1(3) . . ?
B7 B4 B8 59.8(2) . . ?
B3 B4 B8 107.7(3) . . ?
C1 B4 H4X 120.4(14) . . ?
B1 B4 H4X 119.7(14) . . ?
B7 B4 H4X 127.0(14) . . ?
B3 B4 H4X 126.1(13) . . ?
B8 B4 H4X 120.7(13) . . ?
C2 B5 B2 58.21(19) . . ?
C2 B5 B9 103.5(3) . . ?
B2 B5 B9 59.60(19) . . ?
C2 B5 B10 103.4(3) . . ?
B2 B5 B10 107.2(3) . . ?
B9 B5 B10 59.86(19) . . ?
C2 B5 B6 57.92(18) . . ?
B2 B5 B6 107.2(3) . . ?
B9 B5 B6 107.7(3) . . ?
B10 B5 B6 59.98(19) . . ?
C2 B5 H5X 120.0(12) . . ?
B2 B5 H5X 118.8(13) . . ?
B9 B5 H5X 126.5(12) . . ?
B10 B5 H5X 128.1(13) . . ?
B6 B5 H5X 120.8(12) . . ?
C2 B6 B7 103.7(2) . . ?
C2 B6 B10 104.2(2) . . ?
B7 B6 B10 60.46(19) . . ?
C2 B6 B3 58.23(19) . . ?
B7 B6 B3 59.9(2) . . ?
B10 B6 B3 108.5(2) . . ?
C2 B6 B5 59.10(18) . . ?
B7 B6 B5 108.5(2) . . ?
B10 B6 B5 59.94(18) . . ?
B3 B6 B5 108.7(2) . . ?
C2 B6 H6X 119.0(11) . . ?
B7 B6 H6X 126.6(12) . . ?
B10 B6 H6X 128.3(12) . . ?
B3 B6 H6X 117.6(12) . . ?
B5 B6 H6X 120.0(12) . . ?
B8 B7 B4 60.3(2) . . ?
B8 B7 B6 107.4(3) . . ?
B4 B7 B6 108.2(2) . . ?
B8 B7 B3 108.0(2) . . ?
B4 B7 B3 59.9(2) . . ?
B6 B7 B3 60.4(2) . . ?
B8 B7 B10 59.39(19) . . ?
B4 B7 B10 108.2(2) . . ?
B6 B7 B10 60.06(19) . . ?
B3 B7 B10 108.5(3) . . ?
B8 B7 H7X 123.1(12) . . ?
B4 B7 H7X 122.8(14) . . ?
B6 B7 H7X 120.4(13) . . ?
B3 B7 H7X 121.2(12) . . ?
B10 B7 H7X 120.9(14) . . ?
C1 B8 B10 104.7(3) . . ?
C1 B8 B7 104.6(2) . . ?
B10 B8 B7 60.95(19) . . ?
C1 B8 B4 59.07(19) . . ?
B10 B8 B4 109.1(2) . . ?
B7 B8 B4 59.91(19) . . ?
C1 B8 B9 58.62(19) . . ?
B10 B8 B9 60.3(2) . . ?
B7 B8 B9 109.1(3) . . ?
B4 B8 B9 109.1(2) . . ?
C1 B8 H8X 118.2(13) . . ?
B10 B8 H8X 129.1(14) . . ?
B7 B8 H8X 125.4(13) . . ?
B4 B8 H8X 115.6(14) . . ?
B9 B8 H8X 121.2(13) . . ?
C1 B9 B2 58.00(19) . . ?
C1 B9 B10 103.9(3) . . ?
B2 B9 B10 107.6(2) . . ?
C1 B9 B8 58.4(2) . . ?
B2 B9 B8 107.1(3) . . ?
B10 B9 B8 59.4(2) . . ?
C1 B9 B5 103.8(2) . . ?
B2 B9 B5 59.80(19) . . ?
B10 B9 B5 60.12(18) . . ?
B8 B9 B5 107.3(2) . . ?
C1 B9 H9X 122.4(13) . . ?
B2 B9 H9X 119.3(12) . . ?
B10 B9 H9X 126.1(12) . . ?
B8 B9 H9X 122.7(12) . . ?
B5 B9 H9X 124.0(13) . . ?
B8 B10 B9 60.3(2) . . ?
B8 B10 B5 107.9(2) . . ?
B9 B10 B5 60.02(19) . . ?
B8 B10 B6 107.1(2) . . ?
B9 B10 B6 107.9(2) . . ?
B5 B10 B6 60.08(18) . . ?
B8 B10 B7 59.7(2) . . ?
B9 B10 B7 108.1(3) . . ?
B5 B10 B7 107.8(2) . . ?
B6 B10 B7 59.48(19) . . ?
B8 B10 S1 121.9(2) . . ?
B9 B10 S1 127.5(2) . . ?
B5 B10 S1 125.1(2) . . ?
B6 B10 S1 118.2(2) . . ?
B7 B10 S1 115.9(2) . . ?
C7 B11 C6 100.0(2) . . ?
C7 B11 B14 59.26(19) . . ?
C6 B11 B14 105.0(2) . . ?
C7 B11 B13 105.0(2) . . ?
C6 B11 B13 59.66(19) . . ?
B14 B11 B13 60.1(2) . . ?
C7 B11 B12 57.51(19) . . ?
C6 B11 B12 58.01(19) . . ?
B14 B11 B12 107.7(2) . . ?
B13 B11 B12 108.4(2) . . ?
C7 B11 H11X 121.8(12) . . ?
C6 B11 H11X 124.6(12) . . ?
B14 B11 H11X 126.4(13) . . ?
B13 B11 H11X 128.2(13) . . ?
B12 B11 H11X 114.6(14) . . ?
C7 B12 C6 99.9(3) . . ?
C7 B12 B19 59.88(19) . . ?
C6 B12 B19 104.9(3) . . ?
C7 B12 B15 105.2(3) . . ?
C6 B12 B15 58.95(19) . . ?
B19 B12 B15 60.2(2) . . ?
C7 B12 B11 57.76(19) . . ?
C6 B12 B11 57.68(19) . . ?
B19 B12 B11 108.3(3) . . ?
B15 B12 B11 107.7(3) . . ?
C7 B12 H12X 124.2(14) . . ?
C6 B12 H12X 123.9(15) . . ?
B19 B12 H12X 125.8(16) . . ?
B15 B12 H12X 125.6(15) . . ?
B11 B12 H12X 116.7(16) . . ?
C6 B13 B14 103.7(3) . . ?
C6 B13 B11 58.4(2) . . ?
B14 B13 B11 59.7(2) . . ?
C6 B13 B17 103.9(2) . . ?
B14 B13 B17 60.7(2) . . ?
B11 B13 B17 108.3(2) . . ?
C6 B13 B16 58.1(2) . . ?
B14 B13 B16 108.0(3) . . ?
B11 B13 B16 107.6(3) . . ?
B17 B13 B16 59.8(2) . . ?
C6 B13 H13X 115.9(13) . . ?
B14 B13 H13X 129.4(12) . . ?
B11 B13 H13X 116.9(13) . . ?
B17 B13 H13X 130.5(13) . . ?
B16 B13 H13X 119.1(12) . . ?
C7 B14 B11 58.7(2) . . ?
C7 B14 B13 104.7(3) . . ?
B11 B14 B13 60.2(2) . . ?
C7 B14 B18 58.45(19) . . ?
B11 B14 B18 108.2(3) . . ?
B13 B14 B18 108.4(2) . . ?
C7 B14 B17 104.5(2) . . ?
B11 B14 B17 108.5(2) . . ?
B13 B14 B17 60.3(2) . . ?
B18 B14 B17 60.04(19) . . ?
C7 B14 H14X 118.1(15) . . ?
B11 B14 H14X 118.7(15) . . ?
B13 B14 H14X 127.5(14) . . ?
B18 B14 H14X 119.0(14) . . ?
B17 B14 H14X 127.7(15) . . ?
C6 B15 B12 58.36(19) . . ?
C6 B15 B19 103.9(2) . . ?
B12 B15 B19 59.58(19) . . ?
C6 B15 B16 58.3(2) . . ?
B12 B15 B16 107.5(3) . . ?
B19 B15 B16 107.9(3) . . ?
C6 B15 B20 104.0(3) . . ?
B12 B15 B20 107.3(2) . . ?
B19 B15 B20 59.82(19) . . ?
B16 B15 B20 60.1(2) . . ?
C6 B15 H15X 116.0(15) . . ?
B12 B15 H15X 118.9(16) . . ?
B19 B15 H15X 130.2(15) . . ?
B16 B15 H15X 117.8(16) . . ?
B20 B15 H15X 129.8(16) . . ?
C6 B16 B17 104.6(2) . . ?
C6 B16 B15 58.8(2) . . ?
B17 B16 B15 108.6(2) . . ?
C6 B16 B20 104.3(2) . . ?
B17 B16 B20 60.18(19) . . ?
B15 B16 B20 60.0(2) . . ?
C6 B16 B13 58.9(2) . . ?
B17 B16 B13 59.9(2) . . ?
B15 B16 B13 108.8(3) . . ?
B20 B16 B13 108.1(2) . . ?
C6 B16 H16X 120.7(14) . . ?
B17 B16 H16X 125.2(15) . . ?
B15 B16 H16X 120.1(15) . . ?
B20 B16 H16X 126.4(14) . . ?
B13 B16 H16X 119.1(14) . . ?
B16 B17 B13 60.3(2) . . ?
B16 B17 B18 107.3(3) . . ?
B13 B17 B18 106.9(3) . . ?
B16 B17 B14 107.1(3) . . ?
B13 B17 B14 59.0(2) . . ?
B18 B17 B14 59.63(19) . . ?
B16 B17 B20 60.18(19) . . ?
B13 B17 B20 108.4(3) . . ?
B18 B17 B20 59.73(18) . . ?
B14 B17 B20 107.6(3) . . ?
B16 B17 H17X 123.0(12) . . ?
B13 B17 H17X 122.7(13) . . ?
B18 B17 H17X 121.3(12) . . ?
B14 B17 H17X 121.9(13) . . ?
B20 B17 H17X 121.4(14) . . ?
C7 B18 B14 58.7(2) . . ?
C7 B18 B20 104.8(2) . . ?
B14 B18 B20 108.6(2) . . ?
C7 B18 B17 104.9(2) . . ?
B14 B18 B17 60.3(2) . . ?
B20 B18 B17 60.30(18) . . ?
C7 B18 B19 59.30(19) . . ?
B14 B18 B19 108.9(3) . . ?
B20 B18 B19 59.83(18) . . ?
B17 B18 B19 108.6(2) . . ?
C7 B18 H18X 122.7(13) . . ?
B14 B18 H18X 121.0(12) . . ?
B20 B18 H18X 123.5(12) . . ?
B17 B18 H18X 124.1(13) . . ?
B19 B18 H18X 119.6(13) . . ?
C7 B19 B12 57.80(19) . . ?
C7 B19 B20 103.7(2) . . ?
B12 B19 B20 108.1(2) . . ?
C7 B19 B15 103.6(2) . . ?
B12 B19 B15 60.2(2) . . ?
B20 B19 B15 60.3(2) . . ?
C7 B19 B18 57.83(19) . . ?
B12 B19 B18 106.9(3) . . ?
B20 B19 B18 59.85(19) . . ?
B15 B19 B18 107.6(3) . . ?
C7 B19 H19X 118.5(13) . . ?
B12 B19 H19X 119.3(14) . . ?
B20 B19 H19X 128.0(14) . . ?
B15 B19 H19X 128.4(13) . . ?
B18 B19 H19X 119.2(14) . . ?
B19 B20 B18 60.33(19) . . ?
B19 B20 B15 59.9(2) . . ?
B18 B20 B15 107.7(2) . . ?
B19 B20 B17 108.7(2) . . ?
B18 B20 B17 59.96(19) . . ?
B15 B20 B17 108.1(2) . . ?
B19 B20 B16 107.7(2) . . ?
B18 B20 B16 107.0(2) . . ?
B15 B20 B16 59.9(2) . . ?
B17 B20 B16 59.6(2) . . ?
B19 B20 S2 125.3(2) . . ?
B18 B20 S2 116.1(2) . . ?
B15 B20 S2 130.2(2) . . ?
B17 B20 S2 113.6(2) . . ?
B16 B20 S2 122.8(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
_geom_hbond_publ_flag
N3 H1N3 O2 0.90(3) 1.96(3) 2.859(3) 177(3) . yes

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_comp8_x2404fin_ethanol
_database_code_depnum_ccdc_archive 'CCDC 1898715'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H23 B20 N3 O S2, C H4 O'
_chemical_formula_sum            'C8 H27 B20 N3 O2 S2'
_chemical_formula_weight         477.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

_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                   6.8759(3)
_cell_length_b                   15.9578(9)
_cell_length_c                   23.8175(17)
_cell_angle_alpha                106.697(6)
_cell_angle_beta                 94.109(4)
_cell_angle_gamma                96.237(4)
_cell_volume                     2473.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2945
_cell_measurement_theta_min      2.5460
_cell_measurement_theta_max      26.3510

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            18971
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         28.209
_diffrn_reflns_theta_full        25.350
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10165
_reflns_number_gt                5473
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 All carbaborane carbon atoms could be localized from a bond length
 and displacement parameter analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10165
_refine_ls_number_parameters     824
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1788
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.76578(13) 0.77795(6) 0.13832(4) 0.0205(2) Uani 1 1 d . . . . .
S2 S 1.08017(14) 0.70859(7) 0.32401(4) 0.0235(3) Uani 1 1 d . . . . .
S3 S 0.68341(13) 0.21159(6) 0.35796(4) 0.0213(2) Uani 1 1 d . . . . .
S4 S 0.37752(14) 0.27249(7) 0.16801(5) 0.0253(3) Uani 1 1 d . . . . .
O1 O 0.6639(4) 0.48122(17) 0.16773(12) 0.0301(7) Uani 1 1 d . . . . .
O2 O 0.9024(4) 0.47627(18) 0.29972(13) 0.0355(8) Uani 1 1 d . . . . .
O3 O 1.2687(6) 0.5536(3) 0.21312(19) 0.0792(13) Uani 1 1 d D . . . .
O4 O 1.3099(5) 0.4674(3) 0.30403(17) 0.0666(12) Uani 1 1 d D . . . .
N1 N 0.7091(4) 0.6162(2) 0.15115(14) 0.0210(8) Uani 1 1 d . . . . .
N2 N 0.9226(4) 0.7317(2) 0.22408(13) 0.0177(7) Uani 1 1 d . . . . .
N3 N 0.8464(5) 0.5948(2) 0.23817(15) 0.0213(8) Uani 1 1 d . . . . .
N4 N 0.7995(4) 0.3575(2) 0.33008(14) 0.0242(8) Uani 1 1 d . . . . .
N5 N 0.5342(4) 0.2537(2) 0.26947(14) 0.0195(7) Uani 1 1 d . . . . .
N6 N 0.6534(4) 0.3777(2) 0.24357(15) 0.0202(8) Uani 1 1 d . . . . .
C1 C 0.3857(6) 0.6395(3) -0.03051(19) 0.0308(11) Uani 1 1 d . . . . .
C2 C 0.1519(6) 0.6882(3) 0.04990(19) 0.0318(11) Uani 1 1 d . . . . .
C3 C 0.7985(5) 0.6976(2) 0.17347(16) 0.0175(8) Uani 1 1 d . . . . .
C4 C 0.9424(5) 0.6781(2) 0.25534(16) 0.0174(8) Uani 1 1 d . . . . .
C5 C 0.7342(5) 0.5600(3) 0.18401(18) 0.0252(10) Uani 1 1 d . . . . .
C6 C 1.4026(5) 0.9763(3) 0.3343(2) 0.0267(10) Uani 1 1 d . . . . .
C7 C 1.6412(5) 0.8597(3) 0.30630(18) 0.0244(10) Uani 1 1 d . . . . .
C8 C 1.2939(6) 0.2794(3) 0.45088(19) 0.0340(12) Uani 1 1 d . . . . .
C9 C 1.0505(6) 0.2512(3) 0.52508(19) 0.0326(11) Uani 1 1 d . . . . .
C10 C 0.6751(5) 0.2846(2) 0.31604(17) 0.0194(9) Uani 1 1 d . . . . .
C11 C 0.5297(5) 0.3023(2) 0.23342(16) 0.0181(9) Uani 1 1 d . . . . .
C12 C 0.7895(5) 0.4068(3) 0.29236(18) 0.0259(10) Uani 1 1 d . . . . .
C13 C -0.1657(6) 0.1201(3) 0.19540(19) 0.0267(10) Uani 1 1 d . . . . .
C14 C 0.0651(6) 0.0035(3) 0.1561(2) 0.0285(10) Uani 1 1 d . . . . .
C15 C 1.1794(8) 0.4847(4) 0.1626(3) 0.076(2) Uani 1 1 d . . . . .
H15A H 1.096459 0.509198 0.137766 0.115 Uiso 1 1 calc R U . . .
H15B H 1.098230 0.440341 0.175102 0.115 Uiso 1 1 calc R U . . .
H15C H 1.281730 0.457209 0.140189 0.115 Uiso 1 1 calc R U . . .
C16 C 1.4027(7) 0.5198(4) 0.3583(2) 0.0629(17) Uani 1 1 d . . . . .
H16A H 1.515169 0.558426 0.352303 0.094 Uiso 1 1 calc R U . . .
H16B H 1.448740 0.482178 0.381059 0.094 Uiso 1 1 calc R U . . .
H16C H 1.309658 0.555910 0.379756 0.094 Uiso 1 1 calc R U . . .
B1 B 0.1612(7) 0.6725(3) -0.0220(2) 0.0306(12) Uani 1 1 d . . . . .
B2 B 0.2482(6) 0.5976(3) 0.0137(2) 0.0297(12) Uani 1 1 d . . . . .
B3 B 0.3622(8) 0.7457(4) -0.0262(2) 0.0327(13) Uani 1 1 d . . . . .
B4 B 0.2020(7) 0.7773(4) 0.0280(2) 0.0330(13) Uani 1 1 d . . . . .
B5 B 0.5056(6) 0.6260(3) 0.0309(2) 0.0237(11) Uani 1 1 d . . . . .
B6 B 0.5747(7) 0.7179(3) 0.0057(2) 0.0279(12) Uani 1 1 d . . . . .
B7 B 0.4613(7) 0.8075(3) 0.0452(2) 0.0307(12) Uani 1 1 d . . . . .
B8 B 0.3182(7) 0.7705(3) 0.0942(2) 0.0306(12) Uani 1 1 d . . . . .
B9 B 0.3444(6) 0.6589(3) 0.0853(2) 0.0265(11) Uani 1 1 d . . . . .
B10 B 0.5498(6) 0.7334(3) 0.0813(2) 0.0199(10) Uani 1 1 d . . . . .
B11 B 1.6423(6) 0.9661(3) 0.3443(2) 0.0238(11) Uani 1 1 d . . . . .
B12 B 1.4987(7) 0.9163(3) 0.2749(2) 0.0275(11) Uani 1 1 d . . . . .
B13 B 1.4904(7) 0.9647(3) 0.3997(2) 0.0292(12) Uani 1 1 d . . . . .
B14 B 1.6510(7) 0.8858(3) 0.3812(2) 0.0269(11) Uani 1 1 d . . . . .
B15 B 1.2569(7) 0.8850(3) 0.2874(2) 0.0278(12) Uani 1 1 d . . . . .
B16 B 1.2513(6) 0.9148(3) 0.3655(2) 0.0286(12) Uani 1 1 d . . . . .
B17 B 1.4090(6) 0.8533(3) 0.3940(2) 0.0253(11) Uani 1 1 d . . . . .
B18 B 1.5158(6) 0.7864(3) 0.3342(2) 0.0241(11) Uani 1 1 d . . . . .
B19 B 1.4201(7) 0.8058(3) 0.2692(2) 0.0267(11) Uani 1 1 d . . . . .
B20 B 1.2671(6) 0.8036(3) 0.32524(19) 0.0184(10) Uani 1 1 d . . . . .
B21 B 1.2721(7) 0.3088(4) 0.5237(2) 0.0316(12) Uani 1 1 d . . . . .
B22 B 1.2029(8) 0.1986(4) 0.4774(2) 0.0355(13) Uani 1 1 d . . . . .
B23 B 1.2233(7) 0.3809(4) 0.4819(2) 0.0322(13) Uani 1 1 d . . . . .
B24 B 1.0628(7) 0.3606(3) 0.5306(2) 0.0278(12) Uani 1 1 d . . . . .
B25 B 1.1140(7) 0.2029(3) 0.4076(2) 0.0296(12) Uani 1 1 d . . . . .
B26 B 1.1255(6) 0.3156(3) 0.4090(2) 0.0260(11) Uani 1 1 d . . . . .
B27 B 0.9681(7) 0.3666(3) 0.4611(2) 0.0256(11) Uani 1 1 d . . . . .
B28 B 0.8614(7) 0.2851(3) 0.4912(2) 0.0271(11) Uani 1 1 d . . . . .
B29 B 0.9487(7) 0.1827(3) 0.4572(2) 0.0299(12) Uani 1 1 d . . . . .
B30 B 0.9005(6) 0.2560(3) 0.4152(2) 0.0213(10) Uani 1 1 d . . . . .
B31 B -0.1752(6) 0.0156(3) 0.1538(2) 0.0233(11) Uani 1 1 d . . . . .
B32 B -0.0131(7) 0.0591(3) 0.2203(2) 0.0295(12) Uani 1 1 d . . . . .
B33 B -0.1961(6) 0.0993(3) 0.1211(2) 0.0270(11) Uani 1 1 d . . . . .
B34 B -0.0407(7) 0.0205(3) 0.0944(2) 0.0263(11) Uani 1 1 d . . . . .
B35 B 0.0628(7) 0.1711(3) 0.2286(2) 0.0291(12) Uani 1 1 d . . . . .
B36 B -0.0513(6) 0.1955(3) 0.1672(2) 0.0249(11) Uani 1 1 d . . . . .
B37 B 0.0393(6) 0.1330(3) 0.1027(2) 0.0251(11) Uani 1 1 d . . . . .
B38 B 0.2029(7) 0.0673(3) 0.1240(2) 0.0289(12) Uani 1 1 d . . . . .
B39 B 0.2203(7) 0.0916(3) 0.2024(2) 0.0292(12) Uani 1 1 d . . . . .
B40 B 0.1969(6) 0.1774(3) 0.16933(19) 0.0178(10) Uani 1 1 d . . . . .
H1N3 H 0.872(5) 0.565(3) 0.2585(18) 0.024(12) Uiso 1 1 d . . . . .
H1N6 H 0.645(5) 0.407(3) 0.2200(17) 0.029(13) Uiso 1 1 d . . . . .
H1O3 H 1.298(6) 0.519(3) 0.2436(16) 0.050 Uiso 1 1 d D U . . .
H1O4 H 1.168(3) 0.465(4) 0.301(3) 0.10(2) Uiso 1 1 d D . . . .
H1X H 0.038(5) 0.649(3) -0.0535(17) 0.038(12) Uiso 1 1 d . . . . .
H2X H 0.164(5) 0.532(2) 0.0001(16) 0.028(10) Uiso 1 1 d . . . . .
H3X H 0.373(5) 0.766(3) -0.0609(18) 0.041(13) Uiso 1 1 d . . . . .
H4X H 0.098(5) 0.822(3) 0.0281(17) 0.039(12) Uiso 1 1 d . . . . .
H5X H 0.592(5) 0.576(2) 0.0275(15) 0.027(11) Uiso 1 1 d . . . . .
H6X H 0.706(5) 0.722(2) -0.0134(14) 0.018(10) Uiso 1 1 d . . . . .
H7X H 0.538(6) 0.872(3) 0.0523(18) 0.050(13) Uiso 1 1 d . . . . .
H8X H 0.272(5) 0.808(3) 0.1340(17) 0.034(11) Uiso 1 1 d . . . . .
H9X H 0.314(5) 0.633(2) 0.1175(16) 0.027(11) Uiso 1 1 d . . . . .
H11X H 1.754(5) 1.014(2) 0.3460(15) 0.022(10) Uiso 1 1 d . . . . .
H12X H 1.536(5) 0.938(3) 0.2412(18) 0.045(13) Uiso 1 1 d . . . . .
H13X H 1.513(5) 1.017(2) 0.4356(15) 0.019(10) Uiso 1 1 d . . . . .
H14X H 1.781(5) 0.888(2) 0.4043(15) 0.027(11) Uiso 1 1 d . . . . .
H15X H 1.143(5) 0.899(3) 0.2589(17) 0.039(12) Uiso 1 1 d . . . . .
H16X H 1.119(5) 0.944(2) 0.3835(15) 0.021(10) Uiso 1 1 d . . . . .
H17X H 1.377(5) 0.831(3) 0.4333(18) 0.049(13) Uiso 1 1 d . . . . .
H18X H 1.559(5) 0.720(2) 0.3316(16) 0.031(11) Uiso 1 1 d . . . . .
H19X H 1.413(4) 0.753(2) 0.2289(14) 0.012(9) Uiso 1 1 d . . . . .
H21X H 1.394(4) 0.323(2) 0.5581(14) 0.010(9) Uiso 1 1 d . . . . .
H22X H 1.300(6) 0.154(3) 0.4845(19) 0.056(14) Uiso 1 1 d . . . . .
H23X H 1.325(5) 0.437(2) 0.4881(16) 0.027(11) Uiso 1 1 d . . . . .
H24X H 1.049(5) 0.401(3) 0.5689(17) 0.036(12) Uiso 1 1 d . . . . .
H25X H 1.154(5) 0.154(2) 0.3662(16) 0.024(10) Uiso 1 1 d . . . . .
H26X H 1.168(5) 0.330(3) 0.3732(18) 0.037(12) Uiso 1 1 d . . . . .
H27X H 0.890(5) 0.423(2) 0.4562(15) 0.025(10) Uiso 1 1 d . . . . .
H28X H 0.706(6) 0.278(3) 0.5082(18) 0.048(13) Uiso 1 1 d . . . . .
H29X H 0.847(5) 0.119(3) 0.4567(17) 0.048(13) Uiso 1 1 d . . . . .
H31X H -0.290(5) -0.035(3) 0.1536(17) 0.043(12) Uiso 1 1 d . . . . .
H32X H -0.048(5) 0.030(3) 0.2557(17) 0.036(11) Uiso 1 1 d . . . . .
H33X H -0.346(5) 0.103(2) 0.1018(15) 0.025(10) Uiso 1 1 d . . . . .
H34X H -0.081(5) -0.031(3) 0.0537(16) 0.033(11) Uiso 1 1 d . . . . .
H35X H 0.096(6) 0.218(3) 0.2707(19) 0.054(14) Uiso 1 1 d . . . . .
H36X H -0.109(5) 0.260(2) 0.1718(15) 0.026(10) Uiso 1 1 d . . . . .
H37X H 0.053(4) 0.158(2) 0.0682(15) 0.018(10) Uiso 1 1 d . . . . .
H38X H 0.324(6) 0.046(3) 0.1017(17) 0.046(13) Uiso 1 1 d . . . . .
H39X H 0.339(5) 0.078(3) 0.2304(17) 0.036(12) Uiso 1 1 d . . . . .
H1 H 0.404(6) 0.597(3) -0.0681(19) 0.046(13) Uiso 1 1 d . . . . .
H2 H 0.027(6) 0.675(3) 0.0626(18) 0.041(13) Uiso 1 1 d . . . . .
H6 H 1.368(5) 1.031(2) 0.3294(16) 0.024(11) Uiso 1 1 d . . . . .
H7 H 1.757(5) 0.849(3) 0.2924(18) 0.040(13) Uiso 1 1 d . . . . .
H8 H 1.422(6) 0.293(3) 0.4386(18) 0.047(13) Uiso 1 1 d . . . . .
H9 H 1.038(6) 0.233(3) 0.563(2) 0.070(17) Uiso 1 1 d . . . . .
H13 H -0.277(6) 0.136(3) 0.2191(18) 0.050(13) Uiso 1 1 d . . . . .
H14 H 0.104(5) -0.050(3) 0.1549(17) 0.031(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.747(4) . ?
S1 B10 1.866(4) . ?
S2 C4 1.740(4) . ?
S2 B20 1.870(4) . ?
S3 C10 1.741(4) . ?
S3 B30 1.874(4) . ?
S4 C11 1.726(4) . ?
S4 B40 1.863(4) . ?
O1 C5 1.235(4) . ?
O2 C12 1.243(4) . ?
O3 C15 1.421(6) . ?
O3 H1O3 1.047(19) . ?
O4 C16 1.385(5) . ?
O4 H1O4 0.97(2) . ?
N1 C3 1.316(4) . ?
N1 C5 1.364(5) . ?
N2 C4 1.296(5) . ?
N2 C3 1.361(4) . ?
N3 C4 1.353(5) . ?
N3 C5 1.386(5) . ?
N3 H1N3 0.79(4) . ?
N4 C10 1.311(4) . ?
N4 C12 1.356(5) . ?
N5 C11 1.313(5) . ?
N5 C10 1.356(4) . ?
N6 C11 1.345(5) . ?
N6 C12 1.371(5) . ?
N6 H1N6 0.83(4) . ?
C1 B2 1.691(7) . ?
C1 B1 1.691(6) . ?
C1 B6 1.693(6) . ?
C1 B3 1.694(7) . ?
C1 B5 1.706(6) . ?
C1 H1 0.98(4) . ?
C2 B4 1.662(7) . ?
C2 B1 1.666(7) . ?
C2 B2 1.686(6) . ?
C2 B8 1.689(6) . ?
C2 B9 1.698(6) . ?
C2 H2 0.95(4) . ?
C6 B11 1.680(6) . ?
C6 B12 1.687(6) . ?
C6 B13 1.697(7) . ?
C6 B16 1.705(6) . ?
C6 B15 1.722(6) . ?
C6 H6 0.96(4) . ?
C7 B12 1.677(6) . ?
C7 B11 1.678(6) . ?
C7 B18 1.692(6) . ?
C7 B14 1.706(6) . ?
C7 B19 1.708(6) . ?
C7 H7 0.90(4) . ?
C8 B22 1.672(7) . ?
C8 B21 1.685(6) . ?
C8 B25 1.688(6) . ?
C8 B23 1.715(7) . ?
C8 B26 1.726(6) . ?
C8 H8 0.97(4) . ?
C9 B28 1.699(6) . ?
C9 B21 1.700(7) . ?
C9 B22 1.705(6) . ?
C9 B24 1.705(7) . ?
C9 B29 1.719(6) . ?
C9 H9 1.03(5) . ?
C13 B31 1.670(6) . ?
C13 B36 1.690(6) . ?
C13 B32 1.693(7) . ?
C13 B33 1.697(7) . ?
C13 B35 1.712(6) . ?
C13 H13 0.99(4) . ?
C14 B31 1.683(6) . ?
C14 B32 1.691(7) . ?
C14 B38 1.691(7) . ?
C14 B34 1.697(7) . ?
C14 B39 1.716(6) . ?
C14 H14 0.92(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B1 B4 1.732(7) . ?
B1 B3 1.737(8) . ?
B1 B2 1.783(7) . ?
B1 H1X 1.05(4) . ?
B2 B9 1.744(7) . ?
B2 B5 1.766(6) . ?
B2 H2X 1.09(4) . ?
B3 B7 1.746(7) . ?
B3 B6 1.755(7) . ?
B3 B4 1.756(7) . ?
B3 H3X 0.97(4) . ?
B4 B8 1.753(7) . ?
B4 B7 1.781(7) . ?
B4 H4X 1.06(4) . ?
B5 B10 1.768(6) . ?
B5 B9 1.769(7) . ?
B5 B6 1.770(7) . ?
B5 H5X 1.03(4) . ?
B6 B7 1.764(7) . ?
B6 B10 1.769(7) . ?
B6 H6X 1.05(3) . ?
B7 B8 1.765(8) . ?
B7 B10 1.782(7) . ?
B7 H7X 1.06(4) . ?
B8 B9 1.763(7) . ?
B8 B10 1.775(6) . ?
B8 H8X 1.06(4) . ?
B9 B10 1.771(6) . ?
B9 H9X 0.99(4) . ?
B11 B13 1.745(7) . ?
B11 B14 1.753(7) . ?
B11 B12 1.783(7) . ?
B11 H11X 1.01(3) . ?
B12 B19 1.752(7) . ?
B12 B15 1.754(7) . ?
B12 H12X 1.00(4) . ?
B13 B14 1.747(7) . ?
B13 B17 1.768(7) . ?
B13 B16 1.775(6) . ?
B13 H13X 1.00(3) . ?
B14 B17 1.763(6) . ?
B14 B18 1.773(7) . ?
B14 H14X 1.01(3) . ?
B15 B19 1.763(7) . ?
B15 B20 1.786(7) . ?
B15 B16 1.789(7) . ?
B15 H15X 1.08(4) . ?
B16 B17 1.763(7) . ?
B16 B20 1.778(6) . ?
B16 H16X 1.12(3) . ?
B17 B20 1.766(6) . ?
B17 B18 1.776(7) . ?
B17 H17X 1.12(4) . ?
B18 B19 1.760(7) . ?
B18 B20 1.769(6) . ?
B18 H18X 1.12(4) . ?
B19 B20 1.763(6) . ?
B19 H19X 1.08(3) . ?
B21 B24 1.731(7) . ?
B21 B23 1.769(8) . ?
B21 B22 1.779(7) . ?
B21 H21X 1.09(3) . ?
B22 B29 1.751(7) . ?
B22 B25 1.752(7) . ?
B22 H22X 1.06(4) . ?
B23 B24 1.730(7) . ?
B23 B27 1.760(6) . ?
B23 B26 1.786(7) . ?
B23 H23X 1.04(4) . ?
B24 B28 1.747(7) . ?
B24 B27 1.768(7) . ?
B24 H24X 0.97(4) . ?
B25 B29 1.767(7) . ?
B25 B30 1.768(6) . ?
B25 B26 1.782(7) . ?
B25 H25X 1.14(3) . ?
B26 B30 1.764(6) . ?
B26 B27 1.782(6) . ?
B26 H26X 1.00(4) . ?
B27 B28 1.774(7) . ?
B27 B30 1.780(6) . ?
B27 H27X 1.13(4) . ?
B28 B30 1.784(7) . ?
B28 B29 1.791(7) . ?
B28 H28X 1.18(4) . ?
B29 B30 1.785(7) . ?
B29 H29X 1.17(4) . ?
B31 B33 1.741(7) . ?
B31 B34 1.759(7) . ?
B31 B32 1.784(7) . ?
B31 H31X 1.06(4) . ?
B32 B39 1.753(7) . ?
B32 B35 1.756(7) . ?
B32 H32X 1.10(4) . ?
B33 B34 1.748(7) . ?
B33 B36 1.759(6) . ?
B33 B37 1.775(6) . ?
B33 H33X 1.11(3) . ?
B34 B38 1.765(6) . ?
B34 B37 1.771(7) . ?
B34 H34X 1.07(4) . ?
B35 B40 1.762(7) . ?
B35 B39 1.765(7) . ?
B35 B36 1.772(7) . ?
B35 H35X 1.06(4) . ?
B36 B40 1.762(6) . ?
B36 B37 1.770(7) . ?
B36 H36X 1.13(4) . ?
B37 B38 1.762(7) . ?
B37 B40 1.771(6) . ?
B37 H37X 1.02(4) . ?
B38 B40 1.785(6) . ?
B38 B39 1.787(7) . ?
B38 H38X 1.06(4) . ?
B39 B40 1.780(6) . ?
B39 H39X 1.10(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
C3 S1 B10 107.28(19) . . ?
C4 S2 B20 106.22(19) . . ?
C10 S3 B30 106.9(2) . . ?
C11 S4 B40 106.71(19) . . ?
C15 O3 H1O3 102(3) . . ?
C16 O4 H1O4 113(3) . . ?
C3 N1 C5 116.6(3) . . ?
C4 N2 C3 114.9(3) . . ?
C4 N3 C5 121.6(4) . . ?
C4 N3 H1N3 115(3) . . ?
C5 N3 H1N3 122(3) . . ?
C10 N4 C12 115.8(3) . . ?
C11 N5 C10 114.7(3) . . ?
C11 N6 C12 121.0(4) . . ?
C11 N6 H1N6 119(3) . . ?
C12 N6 H1N6 120(3) . . ?
B2 C1 B1 63.6(3) . . ?
B2 C1 B6 114.5(3) . . ?
B1 C1 B6 114.0(3) . . ?
B2 C1 B3 114.4(3) . . ?
B1 C1 B3 61.7(3) . . ?
B6 C1 B3 62.4(3) . . ?
B2 C1 B5 62.7(3) . . ?
B1 C1 B5 115.3(3) . . ?
B6 C1 B5 62.8(3) . . ?
B3 C1 B5 114.5(3) . . ?
B2 C1 H1 115(3) . . ?
B1 C1 H1 118(2) . . ?
B6 C1 H1 119(2) . . ?
B3 C1 H1 121(3) . . ?
B5 C1 H1 116(3) . . ?
B4 C2 B1 62.7(3) . . ?
B4 C2 B2 116.4(4) . . ?
B1 C2 B2 64.3(3) . . ?
B4 C2 B8 63.1(3) . . ?
B1 C2 B8 114.8(4) . . ?
B2 C2 B8 114.5(3) . . ?
B4 C2 B9 115.6(3) . . ?
B1 C2 B9 115.5(3) . . ?
B2 C2 B9 62.1(3) . . ?
B8 C2 B9 62.7(3) . . ?
B4 C2 H2 121(3) . . ?
B1 C2 H2 117(2) . . ?
B2 C2 H2 113(3) . . ?
B8 C2 H2 120(2) . . ?
B9 C2 H2 115(3) . . ?
N1 C3 N2 127.8(4) . . ?
N1 C3 S1 121.2(3) . . ?
N2 C3 S1 111.0(3) . . ?
N2 C4 N3 121.8(3) . . ?
N2 C4 S2 123.4(3) . . ?
N3 C4 S2 114.6(3) . . ?
O1 C5 N1 123.5(4) . . ?
O1 C5 N3 119.4(4) . . ?
N1 C5 N3 117.0(3) . . ?
B11 C6 B12 63.9(3) . . ?
B11 C6 B13 62.2(3) . . ?
B12 C6 B13 115.0(3) . . ?
B11 C6 B16 114.5(4) . . ?
B12 C6 B16 114.1(3) . . ?
B13 C6 B16 62.9(3) . . ?
B11 C6 B15 115.4(3) . . ?
B12 C6 B15 61.9(3) . . ?
B13 C6 B15 115.3(4) . . ?
B16 C6 B15 62.9(3) . . ?
B11 C6 H6 119(2) . . ?
B12 C6 H6 112(2) . . ?
B13 C6 H6 124(2) . . ?
B16 C6 H6 120(2) . . ?
B15 C6 H6 113(2) . . ?
B12 C7 B11 64.2(3) . . ?
B12 C7 B18 114.4(3) . . ?
B11 C7 B18 114.9(3) . . ?
B12 C7 B14 115.4(3) . . ?
B11 C7 B14 62.4(3) . . ?
B18 C7 B14 62.9(3) . . ?
B12 C7 B19 62.3(3) . . ?
B11 C7 B19 115.6(3) . . ?
B18 C7 B19 62.3(3) . . ?
B14 C7 B19 114.7(3) . . ?
B12 C7 H7 118(3) . . ?
B11 C7 H7 112(3) . . ?
B18 C7 H7 120(3) . . ?
B14 C7 H7 114(3) . . ?
B19 C7 H7 123(3) . . ?
B22 C8 B21 64.0(3) . . ?
B22 C8 B25 62.8(3) . . ?
B21 C8 B25 115.9(4) . . ?
B22 C8 B23 115.7(4) . . ?
B21 C8 B23 62.7(3) . . ?
B25 C8 B23 114.9(3) . . ?
B22 C8 B26 115.4(3) . . ?
B21 C8 B26 115.2(3) . . ?
B25 C8 B26 62.9(3) . . ?
B23 C8 B26 62.5(3) . . ?
B22 C8 H8 131(3) . . ?
B21 C8 H8 118(3) . . ?
B25 C8 H8 124(2) . . ?
B23 C8 H8 104(3) . . ?
B26 C8 H8 107(3) . . ?
B28 C9 B21 112.7(4) . . ?
B28 C9 B22 113.2(3) . . ?
B21 C9 B22 63.0(3) . . ?
B28 C9 B24 61.7(3) . . ?
B21 C9 B24 61.1(3) . . ?
B22 C9 B24 112.6(4) . . ?
B28 C9 B29 63.2(3) . . ?
B21 C9 B29 113.7(3) . . ?
B22 C9 B29 61.5(3) . . ?
B24 C9 B29 113.5(4) . . ?
B28 C9 H9 122(3) . . ?
B21 C9 H9 114(3) . . ?
B22 C9 H9 117(3) . . ?
B24 C9 H9 118(3) . . ?
B29 C9 H9 121(3) . . ?
N4 C10 N5 128.0(4) . . ?
N4 C10 S3 120.4(3) . . ?
N5 C10 S3 111.5(3) . . ?
N5 C11 N6 121.6(3) . . ?
N5 C11 S4 123.4(3) . . ?
N6 C11 S4 114.8(3) . . ?
O2 C12 N4 122.3(4) . . ?
O2 C12 N6 118.9(4) . . ?
N4 C12 N6 118.8(4) . . ?
B31 C13 B36 114.4(3) . . ?
B31 C13 B32 64.1(3) . . ?
B36 C13 B32 114.3(3) . . ?
B31 C13 B33 62.3(3) . . ?
B36 C13 B33 62.6(3) . . ?
B32 C13 B33 115.3(3) . . ?
B31 C13 B35 115.4(3) . . ?
B36 C13 B35 62.8(3) . . ?
B32 C13 B35 62.1(3) . . ?
B33 C13 B35 114.9(3) . . ?
B31 C13 H13 118(2) . . ?
B36 C13 H13 118(3) . . ?
B32 C13 H13 116(3) . . ?
B33 C13 H13 120(2) . . ?
B35 C13 H13 115(2) . . ?
B31 C14 B32 63.8(3) . . ?
B31 C14 B38 114.8(3) . . ?
B32 C14 B38 114.7(3) . . ?
B31 C14 B34 62.7(3) . . ?
B32 C14 B34 115.8(3) . . ?
B38 C14 B34 62.8(3) . . ?
B31 C14 B39 115.1(3) . . ?
B32 C14 B39 61.9(3) . . ?
B38 C14 B39 63.2(3) . . ?
B34 C14 B39 115.6(3) . . ?
B31 C14 H14 120(2) . . ?
B32 C14 H14 116(3) . . ?
B38 C14 H14 117(2) . . ?
B34 C14 H14 121(2) . . ?
B39 C14 H14 114(2) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 B1 C1 101.0(3) . . ?
C2 B1 B4 58.5(3) . . ?
C1 B1 B4 105.9(3) . . ?
C2 B1 B3 104.7(4) . . ?
C1 B1 B3 59.2(3) . . ?
B4 B1 B3 60.8(3) . . ?
C2 B1 B2 58.4(3) . . ?
C1 B1 B2 58.2(3) . . ?
B4 B1 B2 108.0(4) . . ?
B3 B1 B2 107.8(3) . . ?
C2 B1 H1X 123(2) . . ?
C1 B1 H1X 125(2) . . ?
B4 B1 H1X 124(2) . . ?
B3 B1 H1X 126(2) . . ?
B2 B1 H1X 118(2) . . ?
C2 B2 C1 100.2(4) . . ?
C2 B2 B9 59.3(3) . . ?
C1 B2 B9 105.0(3) . . ?
C2 B2 B5 105.2(3) . . ?
C1 B2 B5 59.1(3) . . ?
B9 B2 B5 60.5(3) . . ?
C2 B2 B1 57.3(3) . . ?
C1 B2 B1 58.2(3) . . ?
B9 B2 B1 107.5(4) . . ?
B5 B2 B1 107.9(4) . . ?
C2 B2 H2X 122.4(19) . . ?
C1 B2 H2X 124(2) . . ?
B9 B2 H2X 127(2) . . ?
B5 B2 H2X 127.7(19) . . ?
B1 B2 H2X 115(2) . . ?
C1 B3 B1 59.1(3) . . ?
C1 B3 B7 105.5(4) . . ?
B1 B3 B7 109.0(4) . . ?
C1 B3 B6 58.7(3) . . ?
B1 B3 B6 108.7(4) . . ?
B7 B3 B6 60.5(3) . . ?
C1 B3 B4 104.8(4) . . ?
B1 B3 B4 59.5(3) . . ?
B7 B3 B4 61.1(3) . . ?
B6 B3 B4 109.1(4) . . ?
C1 B3 H3X 120(2) . . ?
B1 B3 H3X 121(2) . . ?
B7 B3 H3X 124(2) . . ?
B6 B3 H3X 118(2) . . ?
B4 B3 H3X 127(2) . . ?
C2 B4 B1 58.8(3) . . ?
C2 B4 B8 59.2(3) . . ?
B1 B4 B8 108.4(4) . . ?
C2 B4 B3 104.0(4) . . ?
B1 B4 B3 59.7(3) . . ?
B8 B4 B3 107.1(3) . . ?
C2 B4 B7 104.8(3) . . ?
B1 B4 B7 107.6(3) . . ?
B8 B4 B7 59.9(3) . . ?
B3 B4 B7 59.2(3) . . ?
C2 B4 H4X 122(2) . . ?
B1 B4 H4X 120(2) . . ?
B8 B4 H4X 121(2) . . ?
B3 B4 H4X 125(2) . . ?
B7 B4 H4X 125(2) . . ?
C1 B5 B2 58.2(3) . . ?
C1 B5 B10 104.2(3) . . ?
B2 B5 B10 107.5(3) . . ?
C1 B5 B9 103.3(3) . . ?
B2 B5 B9 59.1(3) . . ?
B10 B5 B9 60.1(3) . . ?
C1 B5 B6 58.3(3) . . ?
B2 B5 B6 107.1(3) . . ?
B10 B5 B6 60.0(3) . . ?
B9 B5 B6 107.3(3) . . ?
C1 B5 H5X 121(2) . . ?
B2 B5 H5X 118.9(19) . . ?
B10 B5 H5X 127.0(19) . . ?
B9 B5 H5X 126(2) . . ?
B6 B5 H5X 122(2) . . ?
C1 B6 B3 58.8(3) . . ?
C1 B6 B7 104.7(3) . . ?
B3 B6 B7 59.5(3) . . ?
C1 B6 B10 104.7(3) . . ?
B3 B6 B10 107.9(3) . . ?
B7 B6 B10 60.6(3) . . ?
C1 B6 B5 59.0(3) . . ?
B3 B6 B5 108.4(3) . . ?
B7 B6 B5 108.7(4) . . ?
B10 B6 B5 59.9(3) . . ?
C1 B6 H6X 119.3(18) . . ?
B3 B6 H6X 119.7(19) . . ?
B7 B6 H6X 126.4(19) . . ?
B10 B6 H6X 126.7(18) . . ?
B5 B6 H6X 119(2) . . ?
B3 B7 B6 60.0(3) . . ?
B3 B7 B8 107.0(4) . . ?
B6 B7 B8 107.5(4) . . ?
B3 B7 B4 59.7(3) . . ?
B6 B7 B4 107.6(3) . . ?
B8 B7 B4 59.3(3) . . ?
B3 B7 B10 107.7(4) . . ?
B6 B7 B10 59.9(3) . . ?
B8 B7 B10 60.1(3) . . ?
B4 B7 B10 107.5(4) . . ?
B3 B7 H7X 119(2) . . ?
B6 B7 H7X 117(2) . . ?
B8 B7 H7X 127(2) . . ?
B4 B7 H7X 125(2) . . ?
B10 B7 H7X 121(2) . . ?
C2 B8 B4 57.7(3) . . ?
C2 B8 B9 58.9(3) . . ?
B4 B8 B9 107.9(4) . . ?
C2 B8 B7 104.3(4) . . ?
B4 B8 B7 60.8(3) . . ?
B9 B8 B7 108.4(3) . . ?
C2 B8 B10 104.8(3) . . ?
B4 B8 B10 109.1(4) . . ?
B9 B8 B10 60.1(3) . . ?
B7 B8 B10 60.4(3) . . ?
C2 B8 H8X 117(2) . . ?
B4 B8 H8X 118(2) . . ?
B9 B8 H8X 119(2) . . ?
B7 B8 H8X 128(2) . . ?
B10 B8 H8X 129(2) . . ?
C2 B9 B2 58.6(3) . . ?
C2 B9 B8 58.4(3) . . ?
B2 B9 B8 108.1(4) . . ?
C2 B9 B5 104.6(4) . . ?
B2 B9 B5 60.4(3) . . ?
B8 B9 B5 108.2(4) . . ?
C2 B9 B10 104.6(4) . . ?
B2 B9 B10 108.4(4) . . ?
B8 B9 B10 60.3(3) . . ?
B5 B9 B10 59.9(3) . . ?
C2 B9 H9X 117(2) . . ?
B2 B9 H9X 117(2) . . ?
B8 B9 H9X 119(2) . . ?
B5 B9 H9X 128(2) . . ?
B10 B9 H9X 129(2) . . ?
B5 B10 B6 60.1(3) . . ?
B5 B10 B9 60.0(3) . . ?
B6 B10 B9 107.2(3) . . ?
B5 B10 B8 107.7(3) . . ?
B6 B10 B8 106.8(3) . . ?
B9 B10 B8 59.6(3) . . ?
B5 B10 B7 108.0(3) . . ?
B6 B10 B7 59.6(3) . . ?
B9 B10 B7 107.2(3) . . ?
B8 B10 B7 59.5(3) . . ?
B5 B10 S1 125.8(3) . . ?
B6 B10 S1 121.0(3) . . ?
B9 B10 S1 125.9(3) . . ?
B8 B10 S1 120.3(3) . . ?
B7 B10 S1 117.0(3) . . ?
C7 B11 C6 100.9(3) . . ?
C7 B11 B13 105.3(3) . . ?
C6 B11 B13 59.4(3) . . ?
C7 B11 B14 59.6(3) . . ?
C6 B11 B14 105.2(3) . . ?
B13 B11 B14 59.9(3) . . ?
C7 B11 B12 57.9(3) . . ?
C6 B11 B12 58.2(3) . . ?
B13 B11 B12 108.1(3) . . ?
B14 B11 B12 108.0(3) . . ?
C7 B11 H11X 123.1(19) . . ?
C6 B11 H11X 124(2) . . ?
B13 B11 H11X 126(2) . . ?
B14 B11 H11X 125(2) . . ?
B12 B11 H11X 117(2) . . ?
C7 B12 C6 100.7(3) . . ?
C7 B12 B19 59.7(3) . . ?
C6 B12 B19 105.5(3) . . ?
C7 B12 B15 106.0(4) . . ?
C6 B12 B15 60.0(3) . . ?
B19 B12 B15 60.4(3) . . ?
C7 B12 B11 57.9(3) . . ?
C6 B12 B11 57.9(3) . . ?
B19 B12 B11 108.3(4) . . ?
B15 B12 B11 108.8(4) . . ?
C7 B12 H12X 123(2) . . ?
C6 B12 H12X 124(2) . . ?
B19 B12 H12X 125(2) . . ?
B15 B12 H12X 125(2) . . ?
B11 B12 H12X 117(2) . . ?
C6 B13 B11 58.4(3) . . ?
C6 B13 B14 104.7(3) . . ?
B11 B13 B14 60.3(3) . . ?
C6 B13 B17 104.3(3) . . ?
B11 B13 B17 108.0(3) . . ?
B14 B13 B17 60.2(3) . . ?
C6 B13 B16 58.7(3) . . ?
B11 B13 B16 108.0(4) . . ?
B14 B13 B16 108.1(3) . . ?
B17 B13 B16 59.7(3) . . ?
C6 B13 H13X 120(2) . . ?
B11 B13 H13X 116(2) . . ?
B14 B13 H13X 124(2) . . ?
B17 B13 H13X 129(2) . . ?
B16 B13 H13X 122.7(19) . . ?
C7 B14 B13 104.0(3) . . ?
C7 B14 B11 58.0(3) . . ?
B13 B14 B11 59.8(3) . . ?
C7 B14 B17 104.1(3) . . ?
B13 B14 B17 60.5(3) . . ?
B11 B14 B17 107.9(3) . . ?
C7 B14 B18 58.2(3) . . ?
B13 B14 B18 108.5(3) . . ?
B11 B14 B18 107.3(3) . . ?
B17 B14 B18 60.3(3) . . ?
C7 B14 H14X 118(2) . . ?
B13 B14 H14X 125(2) . . ?
B11 B14 H14X 115(2) . . ?
B17 B14 H14X 131(2) . . ?
B18 B14 H14X 123(2) . . ?
C6 B15 B12 58.1(3) . . ?
C6 B15 B19 103.6(3) . . ?
B12 B15 B19 59.7(3) . . ?
C6 B15 B20 103.4(3) . . ?
B12 B15 B20 107.0(3) . . ?
B19 B15 B20 59.6(3) . . ?
C6 B15 B16 58.1(3) . . ?
B12 B15 B16 106.9(3) . . ?
B19 B15 B16 107.1(3) . . ?
B20 B15 B16 59.7(3) . . ?
C6 B15 H15X 116(2) . . ?
B12 B15 H15X 115(2) . . ?
B19 B15 H15X 128(2) . . ?
B20 B15 H15X 133(2) . . ?
B16 B15 H15X 122(2) . . ?
C6 B16 B17 104.2(3) . . ?
C6 B16 B13 58.4(3) . . ?
B17 B16 B13 60.0(3) . . ?
C6 B16 B20 104.5(3) . . ?
B17 B16 B20 59.8(3) . . ?
B13 B16 B20 107.9(3) . . ?
C6 B16 B15 59.0(3) . . ?
B17 B16 B15 108.1(3) . . ?
B13 B16 B15 108.3(3) . . ?
B20 B16 B15 60.1(3) . . ?
C6 B16 H16X 116.5(18) . . ?
B17 B16 H16X 130.0(18) . . ?
B13 B16 H16X 119.4(17) . . ?
B20 B16 H16X 128.6(17) . . ?
B15 B16 H16X 117.0(17) . . ?
B16 B17 B14 108.0(4) . . ?
B16 B17 B20 60.5(3) . . ?
B14 B17 B20 108.5(3) . . ?
B16 B17 B13 60.4(3) . . ?
B14 B17 B13 59.3(3) . . ?
B20 B17 B13 108.7(4) . . ?
B16 B17 B18 108.0(3) . . ?
B14 B17 B18 60.1(3) . . ?
B20 B17 B18 59.9(2) . . ?
B13 B17 B18 107.4(3) . . ?
B16 B17 H17X 122(2) . . ?
B14 B17 H17X 122(2) . . ?
B20 B17 H17X 121(2) . . ?
B13 B17 H17X 123(2) . . ?
B18 B17 H17X 121(2) . . ?
C7 B18 B19 59.3(3) . . ?
C7 B18 B20 104.8(3) . . ?
B19 B18 B20 59.9(3) . . ?
C7 B18 B14 58.9(3) . . ?
B19 B18 B14 108.9(4) . . ?
B20 B18 B14 107.9(3) . . ?
C7 B18 B17 104.2(3) . . ?
B19 B18 B17 107.8(3) . . ?
B20 B18 B17 59.8(2) . . ?
B14 B18 B17 59.6(3) . . ?
C7 B18 H18X 123.5(19) . . ?
B19 B18 H18X 118.8(19) . . ?
B20 B18 H18X 122.2(18) . . ?
B14 B18 H18X 122.7(18) . . ?
B17 B18 H18X 125.1(19) . . ?
C7 B19 B12 58.0(3) . . ?
C7 B19 B18 58.4(3) . . ?
B12 B19 B18 107.5(3) . . ?
C7 B19 B20 104.4(3) . . ?
B12 B19 B20 108.1(3) . . ?
B18 B19 B20 60.3(3) . . ?
C7 B19 B15 104.3(3) . . ?
B12 B19 B15 59.9(3) . . ?
B18 B19 B15 109.0(3) . . ?
B20 B19 B15 60.9(3) . . ?
C7 B19 H19X 120.8(16) . . ?
B12 B19 H19X 123.0(18) . . ?
B18 B19 H19X 117.0(18) . . ?
B20 B19 H19X 123.8(17) . . ?
B15 B19 H19X 127.3(17) . . ?
B19 B20 B17 108.1(3) . . ?
B19 B20 B18 59.8(3) . . ?
B17 B20 B18 60.3(2) . . ?
B19 B20 B16 107.6(3) . . ?
B17 B20 B16 59.6(3) . . ?
B18 B20 B16 107.6(3) . . ?
B19 B20 B15 59.6(3) . . ?
B17 B20 B15 108.1(3) . . ?
B18 B20 B15 107.5(3) . . ?
B16 B20 B15 60.3(3) . . ?
B19 B20 S2 125.0(3) . . ?
B17 B20 S2 114.3(3) . . ?
B18 B20 S2 115.6(3) . . ?
B16 B20 S2 123.4(3) . . ?
B15 B20 S2 130.0(3) . . ?
C8 B21 C9 101.2(3) . . ?
C8 B21 B24 104.3(4) . . ?
C9 B21 B24 59.6(3) . . ?
C8 B21 B23 59.5(3) . . ?
C9 B21 B23 105.5(3) . . ?
B24 B21 B23 59.2(3) . . ?
C8 B21 B22 57.7(3) . . ?
C9 B21 B22 58.7(3) . . ?
B24 B21 B22 107.9(3) . . ?
B23 B21 B22 107.9(3) . . ?
C8 B21 H21X 124.8(16) . . ?
C9 B21 H21X 124.3(17) . . ?
B24 B21 H21X 124.1(16) . . ?
B23 B21 H21X 123.4(18) . . ?
B22 B21 H21X 119.5(17) . . ?
C8 B22 C9 101.5(3) . . ?
C8 B22 B29 105.5(4) . . ?
C9 B22 B29 59.6(3) . . ?
C8 B22 B25 59.0(3) . . ?
C9 B22 B25 106.0(3) . . ?
B29 B22 B25 60.6(3) . . ?
C8 B22 B21 58.3(3) . . ?
C9 B22 B21 58.4(3) . . ?
B29 B22 B21 108.4(4) . . ?
B25 B22 B21 108.2(4) . . ?
C8 B22 H22X 117(2) . . ?
C9 B22 H22X 127(2) . . ?
B29 B22 H22X 131(2) . . ?
B25 B22 H22X 124(2) . . ?
B21 B22 H22X 113(2) . . ?
C8 B23 B24 103.1(4) . . ?
C8 B23 B27 104.7(3) . . ?
B24 B23 B27 60.9(3) . . ?
C8 B23 B21 57.8(3) . . ?
B24 B23 B21 59.3(3) . . ?
B27 B23 B21 108.6(4) . . ?
C8 B23 B26 59.0(3) . . ?
B24 B23 B26 108.5(3) . . ?
B27 B23 B26 60.3(3) . . ?
B21 B23 B26 108.2(4) . . ?
C8 B23 H23X 118.8(19) . . ?
B24 B23 H23X 127(2) . . ?
B27 B23 H23X 128(2) . . ?
B21 B23 H23X 118(2) . . ?
B26 B23 H23X 120(2) . . ?
C9 B24 B23 107.0(4) . . ?
C9 B24 B21 59.3(3) . . ?
B23 B24 B21 61.5(3) . . ?
C9 B24 B28 59.0(3) . . ?
B23 B24 B28 109.1(4) . . ?
B21 B24 B28 108.9(4) . . ?
C9 B24 B27 106.5(3) . . ?
B23 B24 B27 60.4(3) . . ?
B21 B24 B27 109.9(4) . . ?
B28 B24 B27 60.6(3) . . ?
C9 B24 H24X 117(3) . . ?
B23 B24 H24X 126(2) . . ?
B21 B24 H24X 117(2) . . ?
B28 B24 H24X 120(2) . . ?
B27 B24 H24X 127(2) . . ?
C8 B25 B22 58.2(3) . . ?
C8 B25 B29 104.1(3) . . ?
B22 B25 B29 59.7(3) . . ?
C8 B25 B30 104.3(3) . . ?
B22 B25 B30 108.0(3) . . ?
B29 B25 B30 60.7(3) . . ?
C8 B25 B26 59.6(3) . . ?
B22 B25 B26 108.8(4) . . ?
B29 B25 B26 108.8(3) . . ?
B30 B25 B26 59.6(3) . . ?
C8 B25 H25X 118.3(17) . . ?
B22 B25 H25X 120.1(18) . . ?
B29 B25 H25X 128.3(18) . . ?
B30 B25 H25X 127.3(17) . . ?
B26 B25 H25X 117.4(19) . . ?
C8 B26 B30 102.8(4) . . ?
C8 B26 B27 103.3(3) . . ?
B30 B26 B27 60.3(3) . . ?
C8 B26 B25 57.5(3) . . ?
B30 B26 B25 59.8(3) . . ?
B27 B26 B25 107.8(4) . . ?
C8 B26 B23 58.4(3) . . ?
B30 B26 B23 106.9(3) . . ?
B27 B26 B23 59.1(3) . . ?
B25 B26 B23 107.0(4) . . ?
C8 B26 H26X 118(2) . . ?
B30 B26 H26X 127(2) . . ?
B27 B26 H26X 131(2) . . ?
B25 B26 H26X 116(2) . . ?
B23 B26 H26X 122(2) . . ?
B23 B27 B24 58.7(3) . . ?
B23 B27 B28 106.6(4) . . ?
B24 B27 B28 59.1(3) . . ?
B23 B27 B30 107.4(3) . . ?
B24 B27 B30 106.8(3) . . ?
B28 B27 B30 60.3(3) . . ?
B23 B27 B26 60.6(3) . . ?
B24 B27 B26 107.0(3) . . ?
B28 B27 B26 107.6(3) . . ?
B30 B27 B26 59.4(2) . . ?
B23 B27 H27X 121.4(18) . . ?
B24 B27 H27X 122.1(18) . . ?
B28 B27 H27X 122.6(18) . . ?
B30 B27 H27X 123.1(17) . . ?
B26 B27 H27X 122.0(18) . . ?
C9 B28 B24 59.3(3) . . ?
C9 B28 B27 106.5(3) . . ?
B24 B28 B27 60.3(3) . . ?
C9 B28 B30 105.3(3) . . ?
B24 B28 B30 107.6(3) . . ?
B27 B28 B30 60.0(3) . . ?
C9 B28 B29 58.9(3) . . ?
B24 B28 B29 108.1(3) . . ?
B27 B28 B29 108.7(3) . . ?
B30 B28 B29 59.9(3) . . ?
C9 B28 H28X 118(2) . . ?
B24 B28 H28X 124(2) . . ?
B27 B28 H28X 129(2) . . ?
B30 B28 H28X 124(2) . . ?
B29 B28 H28X 115(2) . . ?
C9 B29 B22 58.9(3) . . ?
C9 B29 B25 104.8(3) . . ?
B22 B29 B25 59.7(3) . . ?
C9 B29 B30 104.4(3) . . ?
B22 B29 B30 107.3(4) . . ?
B25 B29 B30 59.7(3) . . ?
C9 B29 B28 57.9(3) . . ?
B22 B29 B28 106.7(3) . . ?
B25 B29 B28 107.1(4) . . ?
B30 B29 B28 59.8(3) . . ?
C9 B29 H29X 117(2) . . ?
B22 B29 H29X 123(2) . . ?
B25 B29 H29X 131(2) . . ?
B30 B29 H29X 126(2) . . ?
B28 B29 H29X 116.0(19) . . ?
B26 B30 B25 60.6(3) . . ?
B26 B30 B27 60.4(3) . . ?
B25 B30 B27 108.5(3) . . ?
B26 B30 B28 107.9(3) . . ?
B25 B30 B28 107.4(3) . . ?
B27 B30 B28 59.7(3) . . ?
B26 B30 B29 108.8(3) . . ?
B25 B30 B29 59.6(3) . . ?
B27 B30 B29 108.7(3) . . ?
B28 B30 B29 60.3(3) . . ?
B26 B30 S3 127.9(3) . . ?
B25 B30 S3 119.2(3) . . ?
B27 B30 S3 127.6(3) . . ?
B28 B30 S3 119.1(3) . . ?
B29 B30 S3 113.1(3) . . ?
C13 B31 C14 101.2(3) . . ?
C13 B31 B33 59.6(3) . . ?
C14 B31 B33 104.9(3) . . ?
C13 B31 B34 105.5(3) . . ?
C14 B31 B34 59.0(3) . . ?
B33 B31 B34 59.9(3) . . ?
C13 B31 B32 58.6(3) . . ?
C14 B31 B32 58.3(3) . . ?
B33 B31 B32 108.6(3) . . ?
B34 B31 B32 108.2(3) . . ?
C13 B31 H31X 123(2) . . ?
C14 B31 H31X 124(2) . . ?
B33 B31 H31X 126(2) . . ?
B34 B31 H31X 126(2) . . ?
B32 B31 H31X 116(2) . . ?
C14 B32 C13 100.0(3) . . ?
C14 B32 B39 59.8(3) . . ?
C13 B32 B39 105.5(4) . . ?
C14 B32 B35 105.2(4) . . ?
C13 B32 B35 59.5(3) . . ?
B39 B32 B35 60.4(3) . . ?
C14 B32 B31 57.9(3) . . ?
C13 B32 B31 57.3(3) . . ?
B39 B32 B31 108.4(4) . . ?
B35 B32 B31 107.7(4) . . ?
C14 B32 H32X 124(2) . . ?
C13 B32 H32X 122.2(19) . . ?
B39 B32 H32X 127.5(19) . . ?
B35 B32 H32X 127(2) . . ?
B31 B32 H32X 114.7(19) . . ?
C13 B33 B31 58.1(3) . . ?
C13 B33 B34 104.8(3) . . ?
B31 B33 B34 60.6(3) . . ?
C13 B33 B36 58.5(3) . . ?
B31 B33 B36 107.6(3) . . ?
B34 B33 B36 108.4(3) . . ?
C13 B33 B37 104.7(3) . . ?
B31 B33 B37 108.4(3) . . ?
B34 B33 B37 60.3(3) . . ?
B36 B33 B37 60.1(3) . . ?
C13 B33 H33X 115.8(18) . . ?
B31 B33 H33X 116.2(19) . . ?
B34 B33 H33X 127.8(18) . . ?
B36 B33 H33X 120.2(18) . . ?
B37 B33 H33X 130.8(19) . . ?
C14 B34 B33 104.0(3) . . ?
C14 B34 B31 58.2(3) . . ?
B33 B34 B31 59.5(3) . . ?
C14 B34 B38 58.4(3) . . ?
B33 B34 B38 108.1(3) . . ?
B31 B34 B38 107.5(3) . . ?
C14 B34 B37 104.1(3) . . ?
B33 B34 B37 60.6(3) . . ?
B31 B34 B37 107.8(3) . . ?
B38 B34 B37 59.8(3) . . ?
C14 B34 H34X 123(2) . . ?
B33 B34 H34X 121.1(19) . . ?
B31 B34 H34X 117(2) . . ?
B38 B34 H34X 125.1(19) . . ?
B37 B34 H34X 126(2) . . ?
C13 B35 B32 58.4(3) . . ?
C13 B35 B40 104.0(3) . . ?
B32 B35 B40 108.0(3) . . ?
C13 B35 B39 104.2(3) . . ?
B32 B35 B39 59.7(3) . . ?
B40 B35 B39 60.6(3) . . ?
C13 B35 B36 58.0(3) . . ?
B32 B35 B36 107.2(3) . . ?
B40 B35 B36 59.8(3) . . ?
B39 B35 B36 108.0(3) . . ?
C13 B35 H35X 127(2) . . ?
B32 B35 H35X 122(2) . . ?
B40 B35 H35X 122(2) . . ?
B39 B35 H35X 121(2) . . ?
B36 B35 H35X 123(2) . . ?
C13 B36 B33 58.9(3) . . ?
C13 B36 B40 104.9(3) . . ?
B33 B36 B40 108.6(3) . . ?
C13 B36 B37 105.2(3) . . ?
B33 B36 B37 60.4(3) . . ?
B40 B36 B37 60.2(2) . . ?
C13 B36 B35 59.2(3) . . ?
B33 B36 B35 108.9(4) . . ?
B40 B36 B35 59.8(3) . . ?
B37 B36 B35 108.4(3) . . ?
C13 B36 H36X 120.3(18) . . ?
B33 B36 H36X 117.6(17) . . ?
B40 B36 H36X 126.9(17) . . ?
B37 B36 H36X 124.2(19) . . ?
B35 B36 H36X 121.5(18) . . ?
B38 B37 B36 107.6(4) . . ?
B38 B37 B34 60.0(3) . . ?
B36 B37 B34 106.9(3) . . ?
B38 B37 B40 60.7(3) . . ?
B36 B37 B40 59.7(2) . . ?
B34 B37 B40 108.4(4) . . ?
B38 B37 B33 107.0(4) . . ?
B36 B37 B33 59.5(3) . . ?
B34 B37 B33 59.1(3) . . ?
B40 B37 B33 107.5(3) . . ?
B38 B37 H37X 124.4(19) . . ?
B36 B37 H37X 120(2) . . ?
B34 B37 H37X 123.7(19) . . ?
B40 B37 H37X 121.2(19) . . ?
B33 B37 H37X 121.0(18) . . ?
C14 B38 B37 104.8(3) . . ?
C14 B38 B34 58.8(3) . . ?
B37 B38 B34 60.3(3) . . ?
C14 B38 B40 104.2(3) . . ?
B37 B38 B40 59.9(3) . . ?
B34 B38 B40 108.0(3) . . ?
C14 B38 B39 59.1(3) . . ?
B37 B38 B39 108.4(3) . . ?
B34 B38 B39 108.8(3) . . ?
B40 B38 B39 59.8(3) . . ?
C14 B38 H38X 122(2) . . ?
B37 B38 H38X 125(2) . . ?
B34 B38 H38X 121(2) . . ?
B40 B38 H38X 124(2) . . ?
B39 B38 H38X 119(2) . . ?
C14 B39 B32 58.3(3) . . ?
C14 B39 B35 103.7(3) . . ?
B32 B39 B35 59.9(3) . . ?
C14 B39 B40 103.4(3) . . ?
B32 B39 B40 107.3(3) . . ?
B35 B39 B40 59.6(3) . . ?
C14 B39 B38 57.7(3) . . ?
B32 B39 B38 107.1(3) . . ?
B35 B39 B38 107.5(3) . . ?
B40 B39 B38 60.1(3) . . ?
C14 B39 H39X 118(2) . . ?
B32 B39 H39X 112(2) . . ?
B35 B39 H39X 123(2) . . ?
B40 B39 H39X 133(2) . . ?
B38 B39 H39X 126(2) . . ?
B36 B40 B35 60.4(3) . . ?
B36 B40 B37 60.1(2) . . ?
B35 B40 B37 108.9(3) . . ?
B36 B40 B39 107.8(3) . . ?
B35 B40 B39 59.8(3) . . ?
B37 B40 B39 108.3(3) . . ?
B36 B40 B38 107.0(3) . . ?
B35 B40 B38 107.7(3) . . ?
B37 B40 B38 59.4(3) . . ?
B39 B40 B38 60.2(3) . . ?
B36 B40 S4 115.4(3) . . ?
B35 B40 S4 125.8(3) . . ?
B37 B40 S4 112.6(3) . . ?
B39 B40 S4 130.9(3) . . ?
B38 B40 S4 122.8(3) . . ?

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
_geom_hbond_publ_flag
N3 H1N3 O2 0.79(4) 1.97(4) 2.746(5) 170(4) . yes
N6 H1N6 O1 0.83(4) 1.95(4) 2.776(5) 172(4) . yes
O3 H1O3 O4 1.047(19) 1.86(2) 2.893(6) 169(4) . yes
O4 H1O4 O2 0.97(2) 1.85(2) 2.817(4) 172(5) . yes

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_comp4_x2321fin
_database_code_depnum_ccdc_archive 'CCDC 1898711'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT415_comp4_x2321fin      
;
PROBLEM: Short Inter D-H..H-X       H1       ..H1OF     .       1.75 Ang.
RESPONSE: Disordered region difficult to model with a reasonable accuracy.
;
_vrf_PLAT201_comp4_x2321fin      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: Disordered region
;
# Added during the CSD deposition process: Thursday 21 February 2019 03:24 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.678(C9 H25 B20 N3 O2 S3),0.322(C10 H27 B20 N3 O2 S3),1.678(C H4 O)'
_chemical_formula_sum            'C11 H32.35 B20 N3 O3.68 S3'
_chemical_formula_weight         577.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

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

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

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

_cell_length_a                   7.1400(3)
_cell_length_b                   20.7827(6)
_cell_length_c                   20.3119(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.755(3)
_cell_angle_gamma                90
_cell_volume                     2993.13(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3914
_cell_measurement_theta_min      2.8110
_cell_measurement_theta_max      30.9810

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1187
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.274
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            19558
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         32.404
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9754
_reflns_number_gt                6790
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Disordered molecule: The acid and the methyl ester are co-crystallized
 with a ratio of 0.678(7) : 0.322(7). In addition the acid is crystallized
 with two methanol molecules whereas the methyl ester is crystallized with
 one methanol solvent molecule.
 All carbaborane carbon atoms could be localized from a bond length
 and displacement parameter analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+1.8936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9754
_refine_ls_number_parameters     463
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1810
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.038
_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
S1 S 0.76655(8) 0.67494(3) 0.24027(3) 0.03015(13) Uani 1 1 d . . . A 1
S2 S 0.32072(9) 0.82090(3) 0.35265(3) 0.03422(14) Uani 1 1 d . . . A 1
S3 S 0.58045(12) 0.61796(3) 0.48380(3) 0.04805(19) Uani 1 1 d . . . A 1
O1 O 0.5219(3) 0.49003(9) 0.41370(9) 0.0468(5) Uani 1 1 d . . . A 1
O2 O 0.8172(3) 0.45561(12) 0.43994(13) 0.0652(7) Uani 1 1 d . . . A 1
H1O2 H 0.782996 0.420667 0.408406 0.078 Uiso 0.678(7) 1 d R U P B 1
O3 O 0.7742(12) 0.3661(4) 0.3682(5) 0.163(3) Uiso 0.678(7) 1 d D . P B 1
H1O3 H 0.871879 0.348695 0.343117 0.196 Uiso 0.678(7) 1 d R U P B 1
O4 O 1.0387(7) 0.3194(2) 0.3027(2) 0.0705(13) Uiso 0.678(7) 1 d D . P B 1
H1O4 H 1.000746 0.292526 0.263841 0.085 Uiso 0.678(7) 1 d R U P B 1
O5F O 0.9234(14) 0.3307(5) 0.2879(5) 0.079(3) Uiso 0.322(7) 1 d D . P B 2
H1OF H 0.915263 0.371008 0.287693 0.118 Uiso 0.322(7) 1 calc R U P B 2
N1 N 0.6687(2) 0.64383(8) 0.36102(8) 0.0272(3) Uani 1 1 d . . . A 1
N2 N 0.5461(2) 0.73905(8) 0.30646(8) 0.0248(3) Uani 1 1 d . . . A 1
N3 N 0.4608(3) 0.71322(9) 0.41238(9) 0.0355(4) Uani 1 1 d . . . A 1
C1 C 0.9936(3) 0.47404(11) 0.23720(12) 0.0321(4) Uani 1 1 d . . . A 1
C2 C 1.2617(3) 0.54636(12) 0.29413(12) 0.0344(5) Uani 1 1 d . . . A 1
C3 C 0.6507(3) 0.68522(9) 0.31051(10) 0.0239(4) Uani 1 1 d . . . A 1
C4 C 0.4528(3) 0.75025(10) 0.35865(10) 0.0270(4) Uani 1 1 d . . . A 1
C5 C 0.5714(3) 0.66146(11) 0.41039(11) 0.0316(4) Uani 1 1 d . . . A 1
C6 C 0.7526(4) 0.55785(14) 0.47477(13) 0.0438(6) Uani 1 1 d . . . A 1
C7 C 0.6803(4) 0.49813(13) 0.43961(11) 0.0395(6) Uani 1 1 d . . . A 1
C8 C -0.1271(5) 0.7899(2) 0.4853(2) 0.0785(13) Uani 1 1 d . . . A 1
C9 C 0.1436(4) 0.84949(13) 0.55604(13) 0.0410(6) Uani 1 1 d . . . A 1
C10 C 0.6053(13) 0.3437(5) 0.3410(5) 0.133(3) Uiso 0.678(7) 1 d D . P B 1
H10A H 0.584228 0.300719 0.358534 0.199 Uiso 0.678(7) 1 calc R U P B 1
H10B H 0.603556 0.341333 0.292736 0.199 Uiso 0.678(7) 1 calc R U P B 1
H10C H 0.505538 0.372816 0.351922 0.199 Uiso 0.678(7) 1 calc R U P B 1
C11 C 1.2333(10) 0.3025(3) 0.3296(3) 0.084(2) Uiso 0.678(7) 1 d D . P B 1
H11A H 1.316189 0.306840 0.294675 0.126 Uiso 0.678(7) 1 calc R U P B 1
H11B H 1.236686 0.257998 0.345610 0.126 Uiso 0.678(7) 1 calc R U P B 1
H11C H 1.276398 0.331459 0.366379 0.126 Uiso 0.678(7) 1 calc R U P B 1
C12F C 0.766(3) 0.3943(9) 0.4108(10) 0.106(5) Uiso 0.322(7) 1 d . . P B 2
H12A H 0.720121 0.364919 0.441549 0.160 Uiso 0.322(7) 1 d R U P B 2
H12B H 0.875782 0.376201 0.394403 0.160 Uiso 0.322(7) 1 d R U P B 2
H12C H 0.670314 0.401670 0.374373 0.160 Uiso 0.322(7) 1 d R U P B 2
C13F C 1.1136(14) 0.3112(5) 0.3187(5) 0.046(2) Uiso 0.322(7) 1 d D . P B 2
H13D H 1.209502 0.329830 0.293602 0.069 Uiso 0.322(7) 1 calc R U P B 2
H13E H 1.123713 0.264207 0.318382 0.069 Uiso 0.322(7) 1 calc R U P B 2
H13F H 1.133305 0.326799 0.364549 0.069 Uiso 0.322(7) 1 calc R U P B 2
B1 B 1.0985(4) 0.49267(13) 0.31362(13) 0.0328(5) Uani 1 1 d . . . A 1
B2 B 1.2301(4) 0.48111(14) 0.24501(14) 0.0359(6) Uani 1 1 d . . . A 1
B3 B 0.8780(3) 0.52645(12) 0.28376(12) 0.0278(4) Uani 1 1 d . . . A 1
B4 B 1.0615(4) 0.57572(13) 0.32306(13) 0.0312(5) Uani 1 1 d . . . A 1
B5 B 1.0924(4) 0.50791(14) 0.17308(13) 0.0344(5) Uani 1 1 d . . . A 1
B6 B 0.8753(3) 0.53607(12) 0.19688(11) 0.0273(4) Uani 1 1 d . . . A 1
B7 B 0.9222(3) 0.60287(11) 0.25068(11) 0.0246(4) Uani 1 1 d . . . A 1
B8 B 1.1697(4) 0.61554(13) 0.25963(15) 0.0340(5) Uani 1 1 d . . . A 1
B9 B 1.2738(4) 0.55711(15) 0.21152(15) 0.0375(6) Uani 1 1 d . . . A 1
B10 B 1.0538(3) 0.59166(13) 0.18193(13) 0.0305(5) Uani 1 1 d . . . A 1
B11 B 0.0559(7) 0.77546(17) 0.5435(2) 0.0635(11) Uani 1 1 d . . . A 1
B12 B -0.0933(5) 0.84355(18) 0.54689(19) 0.0525(8) Uani 1 1 d . . . A 1
B13 B 0.0755(6) 0.75729(16) 0.4604(2) 0.0598(11) Uani 1 1 d . . . A 1
B14 B 0.2594(5) 0.79860(16) 0.50860(15) 0.0433(7) Uani 1 1 d . . . A 1
B15 B -0.1623(5) 0.8700(3) 0.4656(2) 0.0691(12) Uani 1 1 d . . . A 1
B16 B -0.0618(5) 0.8162(2) 0.4116(2) 0.0659(12) Uani 1 1 d . . . A 1
B17 B 0.1855(3) 0.82315(12) 0.42569(12) 0.0287(5) Uani 1 1 d . . . A 1
B18 B 0.2355(4) 0.88108(14) 0.48976(14) 0.0364(6) Uani 1 1 d . . . A 1
B19 B 0.0208(5) 0.90871(15) 0.51466(16) 0.0458(7) Uani 1 1 d . . . A 1
B20 B 0.0410(5) 0.89226(17) 0.42988(17) 0.0460(7) Uani 1 1 d . . . A 1
H1X H 1.121(4) 0.4579(13) 0.3552(14) 0.038(7) Uiso 1 1 d . . . C 1
H2X H 1.332(4) 0.4433(15) 0.2500(15) 0.049(8) Uiso 1 1 d . . . D 1
H3X H 0.749(4) 0.5097(13) 0.3014(14) 0.038(7) Uiso 1 1 d . . . E 1
H4X H 1.073(4) 0.5924(14) 0.3718(15) 0.048(8) Uiso 1 1 d . . . F 1
H5X H 1.090(5) 0.4826(16) 0.1255(17) 0.061(10) Uiso 1 1 d . . . G 1
H6X H 0.742(4) 0.5304(13) 0.1660(13) 0.035(7) Uiso 1 1 d . . . H 1
H8X H 1.232(4) 0.6588(15) 0.2714(15) 0.045(8) Uiso 1 1 d . . . I 1
H9X H 1.406(4) 0.5647(14) 0.1969(14) 0.044(8) Uiso 1 1 d . . . J 1
H10X H 1.035(4) 0.6251(13) 0.1385(13) 0.036(7) Uiso 1 1 d . . . K 1
H11X H 0.062(6) 0.7392(19) 0.589(2) 0.089(13) Uiso 1 1 d . . . L 1
H12X H -0.172(5) 0.8444(17) 0.5822(19) 0.071(11) Uiso 1 1 d . . . M 1
H13X H 0.085(5) 0.7089(18) 0.4526(18) 0.069(10) Uiso 1 1 d . . . N 1
H14X H 0.387(5) 0.7812(17) 0.5293(18) 0.068(10) Uiso 1 1 d . . . O 1
H15X H -0.306(5) 0.8867(17) 0.4518(17) 0.066(10) Uiso 1 1 d . . . P 1
H16X H -0.128(5) 0.8029(18) 0.3646(19) 0.075(11) Uiso 1 1 d . . . Q 1
H18X H 0.360(5) 0.9095(17) 0.4954(17) 0.066(10) Uiso 1 1 d . . . R 1
H19X H 0.011(5) 0.9583(16) 0.5383(16) 0.058(9) Uiso 1 1 d . . . S 1
H20X H 0.037(5) 0.9310(18) 0.394(2) 0.078(11) Uiso 1 1 d . . . T 1
H1 H 0.945(4) 0.4353(13) 0.2346(13) 0.033(7) Uiso 1 1 d . . . U 1
H2 H 1.371(5) 0.5483(15) 0.3258(16) 0.055(9) Uiso 1 1 d . . . V 1
H6A H 0.802(5) 0.5469(16) 0.5204(18) 0.062(10) Uiso 1 1 d . . . W 1
H6B H 0.838(5) 0.5773(17) 0.4517(18) 0.062(10) Uiso 1 1 d . . . X 1
H8 H -0.242(6) 0.7620(19) 0.486(2) 0.083(12) Uiso 1 1 d . . . Y 1
H9 H 0.195(5) 0.8606(19) 0.607(2) 0.079(11) Uiso 1 1 d . . . Z 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.744(2) . ?
S1 B7 1.862(2) . ?
S2 C4 1.741(2) . ?
S2 B17 1.864(3) . ?
S3 C5 1.738(2) . ?
S3 C6 1.777(3) . ?
O1 C7 1.202(3) . ?
O2 C7 1.317(3) . ?
O2 H1O2 0.9801 . ?
O3 C10 1.348(8) . ?
O3 H1O2 1.3953 . ?
O3 H1O3 0.9800 . ?
O4 C11 1.474(6) . ?
O4 H1O4 0.9800 . ?
O5F C13F 1.483(8) . ?
O5F H1OF 0.8400 . ?
N1 C3 1.333(3) . ?
N1 C5 1.336(3) . ?
N2 C4 1.337(3) . ?
N2 C3 1.342(2) . ?
N3 C4 1.331(3) . ?
N3 C5 1.338(3) . ?
C1 B2 1.684(4) . ?
C1 B1 1.687(4) . ?
C1 B6 1.698(3) . ?
C1 B5 1.704(4) . ?
C1 B3 1.716(3) . ?
C1 H1 0.88(3) . ?
C2 B2 1.683(4) . ?
C2 B1 1.694(4) . ?
C2 B8 1.697(4) . ?
C2 B9 1.705(4) . ?
C2 B4 1.720(3) . ?
C2 H2 0.95(3) . ?
C6 C7 1.493(4) . ?
C6 H6A 0.98(4) . ?
C6 H6B 0.91(4) . ?
C8 B12 1.672(5) . ?
C8 B11 1.682(7) . ?
C8 B16 1.711(6) . ?
C8 B15 1.725(7) . ?
C8 B13 1.726(5) . ?
C8 H8 1.01(4) . ?
C9 B11 1.669(5) . ?
C9 B19 1.678(4) . ?
C9 B12 1.685(4) . ?
C9 B18 1.697(4) . ?
C9 B14 1.708(4) . ?
C9 H9 1.08(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12F H12A 0.9600 . ?
C12F H12B 0.9600 . ?
C12F H12C 0.9600 . ?
C13F H13D 0.9800 . ?
C13F H13E 0.9800 . ?
C13F H13F 0.9800 . ?
B1 B4 1.760(4) . ?
B1 B3 1.765(4) . ?
B1 B2 1.786(4) . ?
B1 H1X 1.11(3) . ?
B2 B5 1.754(4) . ?
B2 B9 1.762(4) . ?
B2 H2X 1.07(3) . ?
B3 B7 1.767(3) . ?
B3 B6 1.774(3) . ?
B3 B4 1.776(4) . ?
B3 H3X 1.09(3) . ?
B4 B7 1.768(3) . ?
B4 B8 1.782(4) . ?
B4 H4X 1.04(3) . ?
B5 B9 1.760(4) . ?
B5 B10 1.775(4) . ?
B5 B6 1.776(3) . ?
B5 H5X 1.10(3) . ?
B6 B10 1.773(3) . ?
B6 B7 1.774(3) . ?
B6 H6X 1.08(3) . ?
B7 B8 1.775(3) . ?
B7 B10 1.788(3) . ?
B8 B10 1.765(4) . ?
B8 B9 1.776(4) . ?
B8 H8X 1.02(3) . ?
B9 B10 1.767(4) . ?
B9 H9X 1.03(3) . ?
B10 H10X 1.12(3) . ?
B11 B13 1.752(5) . ?
B11 B14 1.757(5) . ?
B11 B12 1.777(5) . ?
B11 H11X 1.19(4) . ?
B12 B19 1.747(5) . ?
B12 B15 1.755(6) . ?
B12 H12X 0.96(4) . ?
B13 B17 1.765(4) . ?
B13 B14 1.766(5) . ?
B13 B16 1.793(7) . ?
B13 H13X 1.02(4) . ?
B14 B18 1.760(4) . ?
B14 B17 1.779(4) . ?
B14 H14X 1.02(4) . ?
B15 B19 1.744(6) . ?
B15 B20 1.759(5) . ?
B15 B16 1.777(6) . ?
B15 H15X 1.09(3) . ?
B16 B17 1.761(4) . ?
B16 B20 1.764(6) . ?
B16 H16X 1.05(4) . ?
B17 B20 1.776(4) . ?
B17 B18 1.778(4) . ?
B18 B20 1.751(4) . ?
B18 B19 1.766(4) . ?
B18 H18X 1.06(4) . ?
B19 B20 1.778(5) . ?
B19 H19X 1.14(3) . ?
B20 H20X 1.08(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
C3 S1 B7 109.85(10) . . ?
C4 S2 B17 107.01(11) . . ?
C5 S3 C6 103.50(12) . . ?
C7 O2 H1O2 111.5 . . ?
C10 O3 H1O2 119.8 . . ?
C10 O3 H1O3 108.5 . . ?
H1O2 O3 H1O3 128.2 . . ?
C11 O4 H1O4 108.7 . . ?
C13F O5F H1OF 109.5 . . ?
C3 N1 C5 112.89(18) . . ?
C4 N2 C3 114.96(17) . . ?
C4 N3 C5 114.13(19) . . ?
B2 C1 B1 64.01(16) . . ?
B2 C1 B6 114.58(19) . . ?
B1 C1 B6 114.28(18) . . ?
B2 C1 B5 62.34(16) . . ?
B1 C1 B5 115.45(19) . . ?
B6 C1 B5 62.93(15) . . ?
B2 C1 B3 115.76(18) . . ?
B1 C1 B3 62.45(14) . . ?
B6 C1 B3 62.59(14) . . ?
B5 C1 B3 115.33(18) . . ?
B2 C1 H1 118.1(18) . . ?
B1 C1 H1 113.3(18) . . ?
B6 C1 H1 119.9(18) . . ?
B5 C1 H1 122.1(18) . . ?
B3 C1 H1 113.8(18) . . ?
B2 C2 B1 63.88(16) . . ?
B2 C2 B8 114.79(19) . . ?
B1 C2 B8 114.27(18) . . ?
B2 C2 B9 62.67(17) . . ?
B1 C2 B9 115.61(19) . . ?
B8 C2 B9 62.92(16) . . ?
B2 C2 B4 115.44(18) . . ?
B1 C2 B4 62.07(15) . . ?
B8 C2 B4 62.86(15) . . ?
B9 C2 B4 115.49(18) . . ?
B2 C2 H2 118.5(19) . . ?
B1 C2 H2 114(2) . . ?
B8 C2 H2 119.3(19) . . ?
B9 C2 H2 122(2) . . ?
B4 C2 H2 114(2) . . ?
N1 C3 N2 125.97(18) . . ?
N1 C3 S1 122.57(15) . . ?
N2 C3 S1 111.46(15) . . ?
N3 C4 N2 124.88(19) . . ?
N3 C4 S2 121.04(16) . . ?
N2 C4 S2 114.04(15) . . ?
N1 C5 N3 127.1(2) . . ?
N1 C5 S3 122.07(17) . . ?
N3 C5 S3 110.78(16) . . ?
C7 C6 S3 115.4(2) . . ?
C7 C6 H6A 109(2) . . ?
S3 C6 H6A 104(2) . . ?
C7 C6 H6B 110(2) . . ?
S3 C6 H6B 105(2) . . ?
H6A C6 H6B 114(3) . . ?
O1 C7 O2 124.6(3) . . ?
O1 C7 C6 125.5(2) . . ?
O2 C7 C6 109.9(3) . . ?
B12 C8 B11 64.0(2) . . ?
B12 C8 B16 114.3(3) . . ?
B11 C8 B16 113.8(2) . . ?
B12 C8 B15 62.2(2) . . ?
B11 C8 B15 114.5(3) . . ?
B16 C8 B15 62.3(3) . . ?
B12 C8 B13 115.4(3) . . ?
B11 C8 B13 61.9(2) . . ?
B16 C8 B13 62.9(2) . . ?
B15 C8 B13 114.5(3) . . ?
B12 C8 H8 115(2) . . ?
B11 C8 H8 117(2) . . ?
B16 C8 H8 120(2) . . ?
B15 C8 H8 117(2) . . ?
B13 C8 H8 119(2) . . ?
B11 C9 B19 115.8(3) . . ?
B11 C9 B12 64.0(2) . . ?
B19 C9 B12 62.6(2) . . ?
B11 C9 B18 114.1(2) . . ?
B19 C9 B18 63.07(18) . . ?
B12 C9 B18 114.7(2) . . ?
B11 C9 B14 62.70(19) . . ?
B19 C9 B14 115.5(2) . . ?
B12 C9 B14 116.0(2) . . ?
B18 C9 B14 62.25(17) . . ?
B11 C9 H9 115(2) . . ?
B19 C9 H9 115(2) . . ?
B12 C9 H9 110(2) . . ?
B18 C9 H9 124(2) . . ?
B14 C9 H9 123(2) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12F H12B 109.5 . . ?
H12A C12F H12C 109.5 . . ?
H12B C12F H12C 109.5 . . ?
O5F C13F H13D 109.5 . . ?
O5F C13F H13E 109.5 . . ?
H13D C13F H13E 109.5 . . ?
O5F C13F H13F 109.5 . . ?
H13D C13F H13F 109.5 . . ?
H13E C13F H13F 109.5 . . ?
C1 B1 C2 100.32(18) . . ?
C1 B1 B4 105.62(18) . . ?
C2 B1 B4 59.70(15) . . ?
C1 B1 B3 59.58(14) . . ?
C2 B1 B3 105.54(18) . . ?
B4 B1 B3 60.53(14) . . ?
C1 B1 B2 57.90(15) . . ?
C2 B1 B2 57.77(15) . . ?
B4 B1 B2 108.44(19) . . ?
B3 B1 B2 108.38(18) . . ?
C1 B1 H1X 124.0(14) . . ?
C2 B1 H1X 124.6(15) . . ?
B4 B1 H1X 124.5(14) . . ?
B3 B1 H1X 124.3(15) . . ?
B2 B1 H1X 117.7(14) . . ?
C2 B2 C1 100.90(17) . . ?
C2 B2 B5 105.12(19) . . ?
C1 B2 B5 59.41(15) . . ?
C2 B2 B9 59.28(16) . . ?
C1 B2 B9 105.25(18) . . ?
B5 B2 B9 60.06(17) . . ?
C2 B2 B1 58.35(15) . . ?
C1 B2 B1 58.09(14) . . ?
B5 B2 B1 108.19(18) . . ?
B9 B2 B1 108.30(19) . . ?
C2 B2 H2X 119.7(17) . . ?
C1 B2 H2X 127.5(17) . . ?
B5 B2 H2X 128.5(16) . . ?
B9 B2 H2X 123.2(17) . . ?
B1 B2 H2X 116.1(16) . . ?
C1 B3 B1 57.97(14) . . ?
C1 B3 B7 104.01(16) . . ?
B1 B3 B7 107.25(17) . . ?
C1 B3 B6 58.21(14) . . ?
B1 B3 B6 106.97(17) . . ?
B7 B3 B6 60.13(13) . . ?
C1 B3 B4 103.68(17) . . ?
B1 B3 B4 59.61(15) . . ?
B7 B3 B4 59.85(14) . . ?
B6 B3 B4 107.66(17) . . ?
C1 B3 H3X 117.5(15) . . ?
B1 B3 H3X 121.2(14) . . ?
B7 B3 H3X 127.6(15) . . ?
B6 B3 H3X 117.0(15) . . ?
B4 B3 H3X 130.3(15) . . ?
C2 B4 B1 58.23(15) . . ?
C2 B4 B7 103.77(17) . . ?
B1 B4 B7 107.42(17) . . ?
C2 B4 B3 103.92(17) . . ?
B1 B4 B3 59.86(15) . . ?
B7 B4 B3 59.82(13) . . ?
C2 B4 B8 57.95(15) . . ?
B1 B4 B8 107.05(18) . . ?
B7 B4 B8 59.99(14) . . ?
B3 B4 B8 107.59(18) . . ?
C2 B4 H4X 117.6(17) . . ?
B1 B4 H4X 115.7(17) . . ?
B7 B4 H4X 131.1(17) . . ?
B3 B4 H4X 126.3(17) . . ?
B8 B4 H4X 122.5(17) . . ?
C1 B5 B2 58.25(15) . . ?
C1 B5 B9 104.48(19) . . ?
B2 B5 B9 60.21(16) . . ?
C1 B5 B10 104.17(17) . . ?
B2 B5 B10 107.80(19) . . ?
B9 B5 B10 60.01(16) . . ?
C1 B5 B6 58.37(14) . . ?
B2 B5 B6 107.45(18) . . ?
B9 B5 B6 107.97(18) . . ?
B10 B5 B6 59.90(14) . . ?
C1 B5 H5X 120.7(18) . . ?
B2 B5 H5X 122.0(17) . . ?
B9 B5 H5X 127.1(18) . . ?
B10 B5 H5X 124.9(17) . . ?
B6 B5 H5X 118.3(18) . . ?
C1 B6 B10 104.49(17) . . ?
C1 B6 B3 59.20(14) . . ?
B10 B6 B3 108.65(17) . . ?
C1 B6 B7 104.47(16) . . ?
B10 B6 B7 60.54(14) . . ?
B3 B6 B7 59.75(13) . . ?
C1 B6 B5 58.70(14) . . ?
B10 B6 B5 60.00(15) . . ?
B3 B6 B5 109.01(17) . . ?
B7 B6 B5 108.54(17) . . ?
C1 B6 H6X 123.3(14) . . ?
B10 B6 H6X 125.0(14) . . ?
B3 B6 H6X 117.9(14) . . ?
B7 B6 H6X 122.1(14) . . ?
B5 B6 H6X 122.9(14) . . ?
B3 B7 B4 60.33(14) . . ?
B3 B7 B6 60.12(13) . . ?
B4 B7 B6 108.03(17) . . ?
B3 B7 B8 108.32(17) . . ?
B4 B7 B8 60.40(15) . . ?
B6 B7 B8 107.01(16) . . ?
B3 B7 B10 108.27(16) . . ?
B4 B7 B10 108.17(16) . . ?
B6 B7 B10 59.69(14) . . ?
B8 B7 B10 59.38(14) . . ?
B3 B7 S1 129.45(15) . . ?
B4 B7 S1 128.40(15) . . ?
B6 B7 S1 119.51(15) . . ?
B8 B7 S1 117.77(15) . . ?
B10 B7 S1 112.18(15) . . ?
C2 B8 B10 104.43(19) . . ?
C2 B8 B7 104.42(17) . . ?
B10 B8 B7 60.68(13) . . ?
C2 B8 B9 58.76(15) . . ?
B10 B8 B9 59.89(16) . . ?
B7 B8 B9 108.58(18) . . ?
C2 B8 B4 59.19(15) . . ?
B10 B8 B4 108.57(17) . . ?
B7 B8 B4 59.60(14) . . ?
B9 B8 B4 109.00(19) . . ?
C2 B8 H8X 121.0(17) . . ?
B10 B8 H8X 127.1(17) . . ?
B7 B8 H8X 123.7(17) . . ?
B9 B8 H8X 122.3(17) . . ?
B4 B8 H8X 117.0(17) . . ?
C2 B9 B5 103.92(19) . . ?
C2 B9 B2 58.05(15) . . ?
B5 B9 B2 59.73(16) . . ?
C2 B9 B10 103.99(17) . . ?
B5 B9 B10 60.42(15) . . ?
B2 B9 B10 107.74(19) . . ?
C2 B9 B8 58.33(15) . . ?
B5 B9 B8 107.90(17) . . ?
B2 B9 B8 107.21(19) . . ?
B10 B9 B8 59.75(15) . . ?
C2 B9 H9X 117.2(16) . . ?
B5 B9 H9X 127.6(16) . . ?
B2 B9 H9X 117.2(16) . . ?
B10 B9 H9X 130.2(16) . . ?
B8 B9 H9X 120.6(16) . . ?
B8 B10 B9 60.37(16) . . ?
B8 B10 B6 107.52(17) . . ?
B9 B10 B6 107.78(19) . . ?
B8 B10 B5 107.72(18) . . ?
B9 B10 B5 59.57(16) . . ?
B6 B10 B5 60.09(15) . . ?
B8 B10 B7 59.94(14) . . ?
B9 B10 B7 108.38(18) . . ?
B6 B10 B7 59.77(13) . . ?
B5 B10 B7 108.00(17) . . ?
B8 B10 H10X 122.1(14) . . ?
B9 B10 H10X 122.6(14) . . ?
B6 B10 H10X 121.2(14) . . ?
B5 B10 H10X 122.3(14) . . ?
B7 B10 H10X 120.7(14) . . ?
C9 B11 C8 100.9(3) . . ?
C9 B11 B13 105.9(2) . . ?
C8 B11 B13 60.3(2) . . ?
C9 B11 B14 59.73(19) . . ?
C8 B11 B14 106.2(3) . . ?
B13 B11 B14 60.4(2) . . ?
C9 B11 B12 58.42(19) . . ?
C8 B11 B12 57.7(2) . . ?
B13 B11 B12 109.0(3) . . ?
B14 B11 B12 109.0(2) . . ?
C9 B11 H11X 119(2) . . ?
C8 B11 H11X 128(2) . . ?
B13 B11 H11X 128(2) . . ?
B14 B11 H11X 122(2) . . ?
B12 B11 H11X 116.3(19) . . ?
C8 B12 C9 100.7(2) . . ?
C8 B12 B19 105.6(3) . . ?
C9 B12 B19 58.53(18) . . ?
C8 B12 B15 60.4(3) . . ?
C9 B12 B15 104.4(2) . . ?
B19 B12 B15 59.7(2) . . ?
C8 B12 B11 58.3(3) . . ?
C9 B12 B11 57.6(2) . . ?
B19 B12 B11 107.1(2) . . ?
B15 B12 B11 108.5(3) . . ?
C8 B12 H12X 122(2) . . ?
C9 B12 H12X 126(2) . . ?
B19 B12 H12X 127(2) . . ?
B15 B12 H12X 125(2) . . ?
B11 B12 H12X 117(2) . . ?
C8 B13 B11 57.8(2) . . ?
C8 B13 B17 103.9(3) . . ?
B11 B13 B17 107.9(2) . . ?
C8 B13 B14 103.9(2) . . ?
B11 B13 B14 59.9(2) . . ?
B17 B13 B14 60.53(17) . . ?
C8 B13 B16 58.1(2) . . ?
B11 B13 B16 106.6(3) . . ?
B17 B13 B16 59.32(19) . . ?
B14 B13 B16 107.3(2) . . ?
C8 B13 H13X 120(2) . . ?
B11 B13 H13X 112(2) . . ?
B17 B13 H13X 131(2) . . ?
B14 B13 H13X 120(2) . . ?
B16 B13 H13X 129(2) . . ?
C9 B14 B11 57.58(17) . . ?
C9 B14 B18 58.58(16) . . ?
B11 B14 B18 106.9(2) . . ?
C9 B14 B13 103.7(2) . . ?
B11 B14 B13 59.7(2) . . ?
B18 B14 B13 107.8(2) . . ?
C9 B14 B17 104.3(2) . . ?
B11 B14 B17 107.0(3) . . ?
B18 B14 B17 60.30(16) . . ?
B13 B14 B17 59.73(18) . . ?
C9 B14 H14X 117(2) . . ?
B11 B14 H14X 118(2) . . ?
B18 B14 H14X 119(2) . . ?
B13 B14 H14X 129(2) . . ?
B17 B14 H14X 130(2) . . ?
C8 B15 B19 103.5(3) . . ?
C8 B15 B12 57.4(2) . . ?
B19 B15 B12 59.9(2) . . ?
C8 B15 B20 104.2(2) . . ?
B19 B15 B20 61.0(2) . . ?
B12 B15 B20 108.4(2) . . ?
C8 B15 B16 58.5(3) . . ?
B19 B15 B16 108.2(2) . . ?
B12 B15 B16 107.1(3) . . ?
B20 B15 B16 59.8(2) . . ?
C8 B15 H15X 118.3(19) . . ?
B19 B15 H15X 128.4(19) . . ?
B12 B15 H15X 119.6(19) . . ?
B20 B15 H15X 127.6(19) . . ?
B16 B15 H15X 118.6(19) . . ?
C8 B16 B17 104.7(3) . . ?
C8 B16 B20 104.6(2) . . ?
B17 B16 B20 60.52(17) . . ?
C8 B16 B15 59.3(3) . . ?
B17 B16 B15 108.5(2) . . ?
B20 B16 B15 59.6(2) . . ?
C8 B16 B13 59.0(2) . . ?
B17 B16 B13 59.55(19) . . ?
B20 B16 B13 107.9(2) . . ?
B15 B16 B13 108.8(3) . . ?
C8 B16 H16X 125(2) . . ?
B17 B16 H16X 120(2) . . ?
B20 B16 H16X 124(2) . . ?
B15 B16 H16X 124(2) . . ?
B13 B16 H16X 119(2) . . ?
B16 B17 B13 61.1(2) . . ?
B16 B17 B20 59.8(2) . . ?
B13 B17 B20 108.7(2) . . ?
B16 B17 B18 106.6(2) . . ?
B13 B17 B18 107.1(2) . . ?
B20 B17 B18 59.02(17) . . ?
B16 B17 B14 108.1(2) . . ?
B13 B17 B14 59.7(2) . . ?
B20 B17 B14 107.21(19) . . ?
B18 B17 B14 59.32(17) . . ?
B16 B17 S2 118.14(19) . . ?
B13 B17 S2 126.49(17) . . ?
B20 B17 S2 114.63(18) . . ?
B18 B17 S2 121.42(16) . . ?
B14 B17 S2 128.49(17) . . ?
C9 B18 B20 104.7(2) . . ?
C9 B18 B14 59.17(16) . . ?
B20 B18 B14 109.2(2) . . ?
C9 B18 B19 57.94(17) . . ?
B20 B18 B19 60.74(18) . . ?
B14 B18 B19 108.6(2) . . ?
C9 B18 B17 104.80(19) . . ?
B20 B18 B17 60.44(16) . . ?
B14 B18 B17 60.38(16) . . ?
B19 B18 B17 108.9(2) . . ?
C9 B18 H18X 121.7(19) . . ?
B20 B18 H18X 125.9(19) . . ?
B14 B18 H18X 117.4(19) . . ?
B19 B18 H18X 122.1(19) . . ?
B17 B18 H18X 123.4(19) . . ?
C9 B19 B15 105.1(3) . . ?
C9 B19 B12 58.88(19) . . ?
B15 B19 B12 60.4(2) . . ?
C9 B19 B18 58.99(17) . . ?
B15 B19 B18 107.7(2) . . ?
B12 B19 B18 108.3(2) . . ?
C9 B19 B20 104.3(2) . . ?
B15 B19 B20 59.9(2) . . ?
B12 B19 B20 108.0(2) . . ?
B18 B19 B20 59.21(16) . . ?
C9 B19 H19X 120.3(17) . . ?
B15 B19 H19X 125.2(17) . . ?
B12 B19 H19X 119.1(17) . . ?
B18 B19 H19X 120.9(18) . . ?
B20 B19 H19X 126.7(17) . . ?
B18 B20 B15 107.7(2) . . ?
B18 B20 B16 107.7(2) . . ?
B15 B20 B16 60.6(2) . . ?
B18 B20 B17 60.54(15) . . ?
B15 B20 B17 108.6(3) . . ?
B16 B20 B17 59.67(18) . . ?
B18 B20 B19 60.05(18) . . ?
B15 B20 B19 59.1(2) . . ?
B16 B20 B19 107.3(3) . . ?
B17 B20 B19 108.4(2) . . ?
B18 B20 H20X 121(2) . . ?
B15 B20 H20X 121(2) . . ?
B16 B20 H20X 123(2) . . ?
B17 B20 H20X 123(2) . . ?
B19 B20 H20X 120(2) . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.070

