#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/59/2015991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015991
loop_
_publ_author_name
'Rosokha, Sergiy V.'
'Lu, Jianjiang'
'Rosokha, Tetyana Y.'
'Kochi, Jay K.'
_publ_section_title
;
 Tris(thianthrene)(2+) bis(dodecamethylcarba-closo-dodecaborate)
 dichloromethane tetrasolvate: a crossed triple-decker π-trimer
 dication
;
_journal_coeditor_code           GG3084
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o347
_journal_page_last               o349
_journal_paper_doi               10.1107/S0108270107018136
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'3C12 H8 S2 0.67+ , 2C13 H36 B11 - , 4C H2 Cl2'
_chemical_formula_moiety         '3C12 H8 S2 2+ , 2C13 H36 B11 - , 4C H2 Cl2'
_chemical_formula_sum            'C66 H104 B22 Cl8 S6'
_chemical_formula_weight         1611.27
_chemical_name_systematic
;
Tris(thianthrenediium) bis(dodecamethylcarba-closo-dodecaborate)
dichloromethane tetrasolvate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.013(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.585(8)
_cell_length_b                   14.573(4)
_cell_length_c                   16.523(5)
_cell_measurement_reflns_used    578
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      1.52
_cell_volume                     4204(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT and SADABS (Bruker, 2003)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'SHELXTL and XCIF (Bruker, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_method       'full-sphere ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29585
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                5156
_reflns_number_total             6546
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2015991
_cod_database_fobs_code          2015991
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'
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_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
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'
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
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
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 ?
