##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_global
_audit_creation_method     'manual editing of SHELXL-97 cif file'
_journal_date_recd_electronic     2007-03-20
_journal_date_accepted     2007-04-11
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2007
_journal_volume     63
_journal_issue      6
_journal_page_first     o347
_journal_page_last     o349
_journal_paper_category     FO
_journal_coeditor_code     GG3084
_publ_contact_author_name     'Dr Jay Kochi'
_publ_contact_author_address
;
Department of Chemistry
University of Houston
4800 Calhoun Drive
Houston
TX 77204
USA
;
_publ_contact_author_email     jkochi@uh.edu
_publ_contact_author_fax     '713-743-2709'
_publ_contact_author_phone     '713-743-3293'
_publ_section_title
;
Tris(thianthrene)(2+) bis(dodecamethylcarba-closo-dodecaborate)
dichloromethane tetrasolvate: a crossed triple-decker π-trimer dication
;
loop_
    _publ_author_name
    _publ_author_address
    'Rosokha, Sergiy V.'
;
Department of Chemistry
University of Houston
4800 Calhoun
Houston
TX 77204
USA
;
    'Lu, Jianjiang'
;
Department of Chemistry
University of Houston
4800 Calhoun
Houston
TX 77204
USA
;
    'Rosokha, Tetyana Y.'
;
Department of Chemistry
University of Houston
4800 Calhoun
Houston
TX 77204
USA
;
    'Kochi, Jay K.'
;
Department of Chemistry
University of Houston
4800 Calhoun
Houston
TX 77204
USA
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Tris(thianthrenediium) bis(dodecamethylcarba-closo-dodecaborate)
dichloromethane tetrasolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     '3C12 H8 S2 2+ , 2C13 H36 B11 - , 4C H2 Cl2'
_chemical_formula_sum     'C66 H104 B22 Cl8 S6'
_chemical_formula_iupac     '3C12 H8 S2 0.67+ , 2C13 H36 B11 - , 4C H2 Cl2'
_chemical_formula_weight     1611.27
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_space_group_name_Hall     '-C 2y'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z'
    '-x, -y, -z'
    'x, -y, z'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z'
_cell_length_a     21.585(8)
_cell_length_b     14.573(4)
_cell_length_c     16.523(5)
_cell_angle_alpha     90.00
_cell_angle_beta     126.013(10)
_cell_angle_gamma     90.00
_cell_volume     4204(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     578
_cell_measurement_theta_min     1.52
_cell_measurement_theta_max     24.96
_cell_measurement_temperature     173(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.5
_exptl_crystal_size_mid     0.4
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     1.273
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1684
_exptl_absorpt_coefficient_mu     0.456
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2003)'
_exptl_absorpt_correction_T_min     0.793
_exptl_absorpt_correction_T_max     0.955
_exptl_special_details
;
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Bruker SMART APEX'
_diffrn_measurement_method     'full-sphere ω'
_diffrn_reflns_number     29585
_diffrn_reflns_av_R_equivalents     0.0375
_diffrn_reflns_av_sigmaI/netI     0.0289
_diffrn_reflns_theta_min     1.82
_diffrn_reflns_theta_max     30.52
_diffrn_reflns_theta_full     30.52
_diffrn_measured_fraction_theta_max     0.982
_diffrn_measured_fraction_theta_full     0.982
_diffrn_reflns_limit_h_min     -30
_diffrn_reflns_limit_h_max     30
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     6546
_reflns_number_gt     5156
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0560
_refine_ls_R_factor_gt     0.0448
_refine_ls_wR_factor_gt     0.1328
_refine_ls_wR_factor_ref     0.1393
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     6546
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.544
_refine_diff_density_min     -0.454
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'B' 'B' 0.0013 0.0007
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2003)'
_computing_cell_refinement     'SAINT (Bruker, 2003)'
_computing_data_reduction     'SAINT and SADABS (Bruker, 2003)'
_computing_structure_solution     'SHELXTL (Bruker, 2003)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'XP (Bruker, 1999)'
_computing_publication_material     'SHELXTL and XCIF (Bruker, 1999)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.5000 0.11918(3) 0.5000 0.02686(12) Uani d S 1 . .
    C C1 0.42869(7) 0.04848(9) 0.40801(9) 0.0248(3) Uani d . 1 . .
    C C2 0.36514(8) 0.09552(10) 0.32706(10) 0.0311(3) Uani d . 1 . .
    H H2 0.3647 0.1607 0.3266 0.037 Uiso calc R 1 . .
    C C3 0.30380(8) 0.04839(12) 0.24882(10) 0.0348(3) Uani d . 1 . .
    H H3 0.2613 0.0810 0.1946 0.042 Uiso calc R 1 . .
    S S2 0.33401(3) 0.0000 0.49350(3) 0.02760(12) Uani d S 1 . .
    S S3 0.50988(3) 0.0000 0.72375(3) 0.02882(12) Uani d S 1 . .
    C C4 0.38157(7) 0.09592(9) 0.56706(10) 0.0261(3) Uani d . 1 . .
    C C5 0.34424(9) 0.17947(11) 0.52464(12) 0.0353(3) Uani d . 1 . .
    H H5 0.2956 0.1800 0.4615 0.042 Uiso calc R 1 . .
    C C6 0.37753(10) 0.26104(11) 0.57388(13) 0.0426(4) Uani d . 1 . .
    H H6 0.3519 0.3174 0.5443 0.051 Uiso calc R 1 . .
    C C7 0.44853(10) 0.26100(12) 0.66670(13) 0.0439(4) Uani d . 1 . .
    H H7 0.4711 0.3174 0.7001 0.053 Uiso calc R 1 . .
    C C8 0.48621(9) 0.17982(11) 0.71044(12) 0.0363(3) Uani d . 1 . .
    H H8 0.5344 0.1805 0.7741 0.044 Uiso calc R 1 . .
    C C9 0.45366(8) 0.09565(10) 0.66126(10) 0.0271(3) Uani d . 1 . .
    B B1 0.17823(12) 0.5000 0.17538(17) 0.0306(5) Uani d S 1 . .
    B B2 0.34920(11) 0.5000 0.21207(15) 0.0257(4) Uani d S 1 . .
    B B3 0.33440(8) 0.43867(11) 0.29184(11) 0.0264(3) Uani d . 1 . .
    B B4 0.26621(12) 0.5000 0.29759(16) 0.0292(4) Uani d S 1 . .
    B B5 0.19390(8) 0.43958(11) 0.09610(11) 0.0275(3) Uani d . 1 . .
    B B6 0.23762(9) 0.40125(11) 0.21984(12) 0.0281(3) Uani d . 1 . .
    B B7 0.28985(8) 0.40099(10) 0.16743(11) 0.0261(3) Uani d . 1 . .
    C C10 0.40153(9) 0.38014(13) 0.38451(12) 0.0455(4) Uani d . 1 . .
    H H10A 0.4257 0.4165 0.4459 0.068 Uiso calc R 1 . .
    H H10B 0.4399 0.3642 0.3730 0.068 Uiso calc R 1 . .
    H H10C 0.3801 0.3239 0.3914 0.068 Uiso calc R 1 . .
    C C11 0.31270(10) 0.30793(11) 0.13957(13) 0.0449(4) Uani d . 1 . .
    H H11A 0.2678 0.2678 0.1017 0.067 Uiso calc R 1 . .
    H H11B 0.3534 0.2768 0.2011 0.067 Uiso calc R 1 . .
    H H11C 0.3309 0.3222 0.0989 0.067 Uiso calc R 1 . .
    C C12 0.12762(10) 0.38485(13) 0.00087(13) 0.0517(5) Uani d . 1 . .
    H H12A 0.0778 0.4094 -0.0206 0.077 Uiso calc R 1 . .
    H H12B 0.1308 0.3198 0.0178 0.077 Uiso calc R 1 . .
    H H12C 0.1333 0.3916 -0.0535 0.077 Uiso calc R 1 . .
    C C13 0.21246(10) 0.30751(12) 0.24350(14) 0.0461(4) Uani d . 1 . .
    H H13A 0.1984 0.2623 0.1914 0.069 Uiso calc R 1 . .
    H H13B 0.1684 0.3190 0.2450 0.069 Uiso calc R 1 . .
    H H13C 0.2552 0.2838 0.3086 0.069 Uiso calc R 1 . .
    C C14 0.26926(17) 0.5000 0.3973(2) 0.0526(6) Uani d S 1 . .
    H H14A 0.3200 0.5201 0.4543 0.079 Uiso calc PR 0.50 . .
    H H14B 0.2593 0.4379 0.4098 0.079 Uiso calc PR 0.50 . .
    H H14C 0.2303 0.5420 0.3885 0.079 Uiso calc PR 0.50 . .
    C C15 0.42958(12) 0.5000 0.2265(2) 0.0443(6) Uani d S 1 . .
    H H15A 0.4397 0.5615 0.2130 0.066 Uiso calc PR 0.50 . .
    H H15B 0.4274 0.4560 0.1800 0.066 Uiso calc PR 0.50 . .
    H H15C 0.4707 0.4824 0.2954 0.066 Uiso calc PR 0.50 . .
    C C16 0.25907(18) 0.5000 -0.00515(19) 0.0525(7) Uani d S 1 . .
    H H16A 0.2556 0.5633 -0.0275 0.079 Uiso calc PR 0.50 . .
    H H16B 0.2141 0.4654 -0.0579 0.079 Uiso calc PR 0.50 . .
    H H16C 0.3056 0.4713 0.0092 0.079 Uiso calc PR 0.50 . .
    C C17 0.09697(13) 0.5000 0.1572(2) 0.0544(7) Uani d S 1 . .
    H H17A 0.0823 0.5632 0.1589 0.082 Uiso calc PR 0.50 . .
    H H17B 0.1003 0.4640 0.2097 0.082 Uiso calc PR 0.50 . .
    H H17C 0.0585 0.4728 0.0918 0.082 Uiso calc PR 0.50 . .
    C C18 0.26208(12) 0.5000 0.09287(15) 0.0344(4) Uani d S 1 . .
    C C19 0.5000 0.2994(2) 0.0000 0.0652(8) Uani d S 1 . .
    H H19A 0.4664 0.2594 -0.0587 0.078 Uiso calc PR 0.50 . .
    H H19B 0.5337 0.2594 0.0587 0.078 Uiso calc PR 0.50 . .
    Cl Cl1 0.44324(4) 0.36597(5) 0.02132(6) 0.0781(2) Uani d . 1 . .
    C C20 0.1068(5) 0.0000 0.2627(12) 0.101(4) Uani d SP 0.680(14) . 1
    H H20A 0.1036 0.0000 0.3201 0.122 Uiso calc SPR 0.680(14) . 1
    H H20B 0.0538 0.0000 0.2008 0.122 Uiso calc SPR 0.680(14) . 1
    Cl Cl2 0.15195(13) 0.10120(11) 0.26642(13) 0.0429(5) Uani d P 0.680(14) . 1
    C C21 0.0954(5) 0.0000 0.2008(6) 0.033(2) Uani d SP 0.320(14) . 2
    H H21A 0.0876 0.0000 0.1355 0.040 Uiso calc SPR 0.320(14) . 2
    H H21B 0.0441 0.0000 0.1870 0.040 Uiso calc SPR 0.320(14) . 2
    Cl Cl3 0.1400(5) 0.0973(4) 0.2605(5) 0.098(2) Uani d P 0.320(14) . 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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S1 C1 2_656 1.7290(14) ?
    S1 C1 . 1.7291(14) y
    C1 C2 . 1.4082(19) y
    C1 C1 6 1.413(3) y
    C2 C3 . 1.372(2) y
    C2 H2 . 0.9500 ?
    C3 C3 6 1.410(3) y
    C3 H3 . 0.9500 ?
    S2 C4 . 1.7371(14) y
    S2 C4 6 1.7371(14) ?
    S3 C9 6 1.7344(15) ?
    S3 C9 . 1.7344(15) y
    C4 C5 . 1.400(2) y
    C4 C9 . 1.4128(19) y
    C5 C6 . 1.380(2) y
    C5 H5 . 0.9500 ?
    C6 C7 . 1.392(2) y
    C6 H6 . 0.9500 ?
    C7 C8 . 1.376(2) y
    C7 H7 . 0.9500 ?
    C8 C9 . 1.410(2) y
    C8 H8 . 0.9500 ?
    B1 C17 . 1.596(3) ?
    B1 B5 . 1.768(3) ?
    B1 B5 6_565 1.768(3) ?
    B1 B6 . 1.774(2) ?
    B1 B6 6_565 1.774(2) ?
    B1 B4 . 1.782(3) ?
    B2 C15 . 1.606(3) ?
    B2 C18 . 1.749(3) ?
    B2 B3 . 1.770(2) ?
    B2 B3 6_565 1.770(2) ?
    B2 B7 6_565 1.776(2) ?
    B2 B7 . 1.777(2) ?
    B3 C10 . 1.601(2) ?
    B3 B7 . 1.768(2) ?
    B3 B4 . 1.772(2) ?
    B3 B6 . 1.776(2) ?
    B3 B3 6_565 1.788(3) ?
    B4 C14 . 1.609(3) ?
    B4 B3 6_565 1.772(2) ?
    B4 B6 6_565 1.780(2) ?
    B4 B6 . 1.780(2) ?
    B5 C12 . 1.585(2) ?
    B5 C18 . 1.743(2) ?
    B5 B5 6_565 1.761(3) ?
    B5 B6 . 1.765(2) ?
    B5 B7 . 1.768(2) ?
    B6 C13 . 1.601(2) ?
    B6 B7 . 1.780(2) ?
    B7 C11 . 1.600(2) ?
    B7 C18 . 1.7580(19) ?
    C10 H10A . 0.9800 ?
    C10 H10B . 0.9800 ?
    C10 H10C . 0.9800 ?
    C11 H11A . 0.9800 ?
    C11 H11B . 0.9800 ?
    C11 H11C . 0.9800 ?
    C12 H12A . 0.9800 ?
    C12 H12B . 0.9800 ?
    C12 H12C . 0.9800 ?
    C13 H13A . 0.9800 ?
    C13 H13B . 0.9800 ?
    C13 H13C . 0.9800 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
    C16 C18 . 1.582(3) ?
    C16 H16A . 0.9800 ?
    C16 H16B . 0.9800 ?
    C16 H16C . 0.9800 ?
    C17 H17A . 0.9800 ?
    C17 H17B . 0.9800 ?
    C17 H17C . 0.9800 ?
    C18 B5 6_565 1.743(2) ?
    C18 B7 6_565 1.7579(19) ?
    C19 Cl1 . 1.7532(18) ?
    C19 Cl1 2_655 1.7533(18) ?
    C19 H19A . 0.9900 ?
    C19 H19B . 0.9900 ?
    C20 Cl2 6 1.748(4) ?
    C20 Cl2 . 1.748(4) ?
    C20 H20A . 0.9900 ?
    C20 H20B . 0.9900 ?
    C21 Cl3 . 1.671(8) ?
    C21 Cl3 6 1.671(8) ?
    C21 H21A . 0.9900 ?
    C21 H21B . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1 S1 C1 2_656 . 106.86(10) ?
    C2 C1 C1 . 6 119.13(8) ?
    C2 C1 S1 . . 114.30(11) ?
    C1 C1 S1 6 . 126.57(5) ?
    C3 C2 C1 . . 120.83(14) ?
    C3 C2 H2 . . 119.6 ?
    C1 C2 H2 . . 119.6 ?
    C2 C3 C3 . 6 120.04(9) ?
    C2 C3 H3 . . 120.0 ?
    C3 C3 H3 6 . 120.0 ?
    C4 S2 C4 . 6 107.15(9) ?
    C9 S3 C9 6 . 106.96(10) ?
    C5 C4 C9 . . 119.41(13) ?
    C5 C4 S2 . . 114.85(11) ?
    C9 C4 S2 . . 125.71(11) ?
    C6 C5 C4 . . 120.48(14) ?
    C6 C5 H5 . . 119.8 ?
    C4 C5 H5 . . 119.8 ?
    C5 C6 C7 . . 120.25(15) ?
    C5 C6 H6 . . 119.9 ?
    C7 C6 H6 . . 119.9 ?
    C8 C7 C6 . . 120.47(15) ?
    C8 C7 H7 . . 119.8 ?
    C6 C7 H7 . . 119.8 ?
    C7 C8 C9 . . 120.35(15) ?
    C7 C8 H8 . . 119.8 ?
    C9 C8 H8 . . 119.8 ?
    C8 C9 C4 . . 119.04(13) ?
    C8 C9 S3 . . 114.77(11) ?
    C4 C9 S3 . . 126.15(11) ?
    C17 B1 B5 . . 121.89(15) ?
    C17 B1 B5 . 6_565 121.89(15) ?
    B5 B1 B5 . 6_565 59.73(13) ?
    C17 B1 B6 . . 121.64(9) ?
    B5 B1 B6 . . 59.76(9) ?
    B5 B1 B6 6_565 . 107.72(13) ?
    C17 B1 B6 . 6_565 121.64(10) ?
    B5 B1 B6 . 6_565 107.72(13) ?
    B5 B1 B6 6_565 6_565 59.76(9) ?
    B6 B1 B6 . 6_565 108.44(15) ?
    C17 B1 B4 . . 122.30(19) ?
    B5 B1 B4 . . 107.40(13) ?
    B5 B1 B4 6_565 . 107.39(13) ?
    B6 B1 B4 . . 60.10(8) ?
    B6 B1 B4 6_565 . 60.10(8) ?
    C15 B2 C18 . . 121.30(17) ?
    C15 B2 B3 . . 122.77(14) ?
    C18 B2 B3 . . 107.05(12) ?
    C15 B2 B3 . 6_565 122.77(14) ?
    C18 B2 B3 . 6_565 107.05(12) ?
    B3 B2 B3 . 6_565 60.66(12) ?
    C15 B2 B7 . 6_565 120.93(9) ?
    C18 B2 B7 . 6_565 59.81(8) ?
    B3 B2 B7 . 6_565 108.51(12) ?
    B3 B2 B7 6_565 6_565 59.82(8) ?
    C15 B2 B7 . . 120.93(9) ?
    C18 B2 B7 . . 59.81(8) ?
    B3 B2 B7 . . 59.82(8) ?
    B3 B2 B7 6_565 . 108.51(12) ?
    B7 B2 B7 6_565 . 108.62(14) ?
    C10 B3 B7 . . 120.94(13) ?
    C10 B3 B2 . . 121.54(13) ?
    B7 B3 B2 . . 60.28(9) ?
    C10 B3 B4 . . 122.06(13) ?
    B7 B3 B4 . . 108.53(11) ?
    B2 B3 B4 . . 107.73(11) ?
    C10 B3 B6 . . 121.59(13) ?
    B7 B3 B6 . . 60.30(9) ?
    B2 B3 B6 . . 108.21(11) ?
    B4 B3 B6 . . 60.24(9) ?
    C10 B3 B3 . 6_565 122.19(9) ?
    B7 B3 B3 . 6_565 108.09(7) ?
    B2 B3 B3 . 6_565 59.67(6) ?
    B4 B3 B3 . 6_565 59.70(6) ?
    B6 B3 B3 . 6_565 107.88(7) ?
    C14 B4 B3 . 6_565 121.31(15) ?
    C14 B4 B3 . . 121.31(15) ?
    B3 B4 B3 6_565 . 60.59(13) ?
    C14 B4 B6 . 6_565 121.79(9) ?
    B3 B4 B6 6_565 6_565 60.00(8) ?
    B3 B4 B6 . 6_565 108.39(13) ?
    C14 B4 B6 . . 121.79(9) ?
    B3 B4 B6 6_565 . 108.39(13) ?
    B3 B4 B6 . . 60.00(8) ?
    B6 B4 B6 6_565 . 107.85(15) ?
    C14 B4 B1 . . 122.34(18) ?
    B3 B4 B1 6_565 . 107.74(13) ?
    B3 B4 B1 . . 107.74(13) ?
    B6 B4 B1 6_565 . 59.73(8) ?
    B6 B4 B1 . . 59.73(8) ?
    C12 B5 C18 . . 120.64(14) ?
    C12 B5 B5 . 6_565 120.22(9) ?
    C18 B5 B5 . 6_565 59.65(6) ?
    C12 B5 B6 . . 123.14(13) ?
    C18 B5 B6 . . 108.03(11) ?
    B5 B5 B6 6_565 . 108.45(7) ?
    C12 B5 B7 . . 121.45(13) ?
    C18 B5 B7 . . 60.10(9) ?
    B5 B5 B7 6_565 . 108.55(7) ?
    B6 B5 B7 . . 60.53(9) ?
    C12 B5 B1 . . 122.13(14) ?
    C18 B5 B1 . . 107.69(11) ?
    B5 B5 B1 6_565 . 60.14(6) ?
    B6 B5 B1 . . 60.28(9) ?
    B7 B5 B1 . . 108.90(12) ?
    C13 B6 B5 . . 121.72(13) ?
    C13 B6 B1 . . 121.81(13) ?
    B5 B6 B1 . . 59.96(10) ?
    C13 B6 B3 . . 122.18(12) ?
    B5 B6 B3 . . 107.22(10) ?
    B1 B6 B3 . . 107.90(11) ?
    C13 B6 B7 . . 121.31(13) ?
    B5 B6 B7 . . 59.82(9) ?
    B1 B6 B7 . . 108.08(12) ?
    B3 B6 B7 . . 59.64(9) ?
    C13 B6 B4 . . 122.47(13) ?
    B5 B6 B4 . . 107.61(11) ?
    B1 B6 B4 . . 60.17(11) ?
    B3 B6 B4 . . 59.76(10) ?
    B7 B6 B4 . . 107.62(11) ?
    C11 B7 C18 . . 121.98(13) ?
    C11 B7 B5 . . 121.08(12) ?
    C18 B7 B5 . . 59.25(10) ?
    C11 B7 B3 . . 123.26(12) ?
    C18 B7 B3 . . 106.74(11) ?
    B5 B7 B3 . . 107.43(10) ?
    C11 B7 B2 . . 122.59(13) ?
    C18 B7 B2 . . 59.33(10) ?
    B5 B7 B2 . . 107.14(11) ?
    B3 B7 B2 . . 59.91(10) ?
    C11 B7 B6 . . 122.15(13) ?
    C18 B7 B6 . . 106.66(11) ?
    B5 B7 B6 . . 59.65(9) ?
    B3 B7 B6 . . 60.07(9) ?
    B2 B7 B6 . . 107.74(11) ?
    B3 C10 H10A . . 109.5 ?
    B3 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    B3 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    B7 C11 H11A . . 109.5 ?
    B7 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    B7 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    B5 C12 H12A . . 109.5 ?
    B5 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    B5 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    B6 C13 H13A . . 109.5 ?
    B6 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    B6 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    B4 C14 H14A . . 109.5 ?
    B4 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    B4 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    B2 C15 H15A . . 109.5 ?
    B2 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    B2 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C18 C16 H16A . . 109.5 ?
    C18 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C18 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    B1 C17 H17A . . 109.5 ?
    B1 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    B1 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C16 C18 B5 . 6_565 120.28(15) ?
    C16 C18 B5 . . 120.28(15) ?
    B5 C18 B5 6_565 . 60.70(13) ?
    C16 C18 B2 . . 121.50(19) ?
    B5 C18 B2 6_565 . 109.49(12) ?
    B5 C18 B2 . . 109.49(12) ?
    C16 C18 B7 . 6_565 120.61(9) ?
    B5 C18 B7 6_565 6_565 60.65(8) ?
    B5 C18 B7 . 6_565 109.83(13) ?
    B2 C18 B7 . 6_565 60.86(8) ?
    C16 C18 B7 . . 120.61(9) ?
    B5 C18 B7 6_565 . 109.84(13) ?
    B5 C18 B7 . . 60.65(8) ?
    B2 C18 B7 . . 60.86(8) ?
    B7 C18 B7 6_565 . 110.32(14) ?
    Cl1 C19 Cl1 . 2_655 112.81(17) ?
    Cl1 C19 H19A . . 109.0 ?
    Cl1 C19 H19A 2_655 . 109.0 ?
    Cl1 C19 H19B . . 109.0 ?
    Cl1 C19 H19B 2_655 . 109.0 ?
    H19A C19 H19B . . 107.8 ?
    Cl2 C20 Cl2 6 . 115.0(3) ?
    Cl2 C20 H20A 6 . 108.5 ?
    Cl2 C20 H20A . . 108.5 ?
    Cl2 C20 H20B 6 . 108.5 ?
    Cl2 C20 H20B . . 108.5 ?
    H20A C20 H20B . . 107.5 ?
    Cl3 C21 Cl3 . 6 116.1(6) ?
    Cl3 C21 H21A . . 108.3 ?
    Cl3 C21 H21A 6 . 108.3 ?
    Cl3 C21 H21B . . 108.3 ?
    Cl3 C21 H21B 6 . 108.3 ?
    H21A C21 H21B . . 107.4 ?
