#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:50:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178980 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/03/4120396.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4120396
loop_
_publ_author_name
'Christian Reus'
'Sabine Weidlich'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Matthias Wagner'
_publ_section_title
;
 C-Functionalized, Air- and Water-Stable
 9,10-Dihydro-9,10-diboraanthracenes: Efficient Blue to Red Emitting
 Luminophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12892
_journal_page_last               12907
_journal_paper_doi               10.1021/ja406766e
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C46 H38 B2 S4'
_chemical_formula_sum            'C46 H38 B2 S4'
_chemical_formula_weight         740.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.397(12)
_cell_angle_beta                 95.611(14)
_cell_angle_gamma                97.723(14)
_cell_formula_units_Z            2
_cell_length_a                   12.195(2)
_cell_length_b                   12.964(2)
_cell_length_c                   13.539(2)
_cell_measurement_reflns_used    10905
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      3.3
_cell_volume                     2024.9(6)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus x-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_sigmaI/netI    0.1611
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                3609
_reflns_number_total             7122
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja406766e_si_001_06.cif
_cod_data_source_block           wa1423
_cod_original_cell_volume        2024.9(5)
_cod_database_code               4120396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5209(5) 0.5897(4) 0.4482(4) 0.0272(13) Uani 1 1 d . . .
C1 C 0.5335(5) 0.6145(4) 0.5695(3) 0.0254(11) Uani 1 1 d . . .
C2 C 0.5637(4) 0.7210(3) 0.6309(3) 0.0241(11) Uani 1 1 d . . .
H2 H 0.5761 0.7771 0.5982 0.029 Uiso 1 1 calc R . .
C3 C 0.5766(4) 0.7495(4) 0.7402(3) 0.0249(11) Uani 1 1 d . . .
C4 C 0.5578(5) 0.6663(4) 0.7872(3) 0.0318(13) Uani 1 1 d . . .
C5 C 0.5251(5) 0.5596(4) 0.7257(3) 0.0308(13) Uani 1 1 d . . .
H5 H 0.5101 0.5039 0.7585 0.037 Uiso 1 1 calc R . .
C6 C 0.5133(5) 0.5310(3) 0.6178(3) 0.0252(11) Uani 1 1 d . . .
C11 C 0.6105(5) 0.8663(4) 0.7949(3) 0.0299(12) Uani 1 1 d . . .
S11 S 0.54631(15) 0.93238(11) 0.89532(10) 0.0447(4) Uani 1 1 d . . .
C12 C 0.6169(7) 1.0557(4) 0.8958(4) 0.0542(19) Uani 1 1 d . . .
H12 H 0.6082 1.1227 0.9417 0.065 Uiso 1 1 calc R . .
C13 C 0.6855(7) 1.0470(4) 0.8244(4) 0.061(2) Uani 1 1 d . . .
H13 H 0.7322 1.1072 0.8145 0.073 Uiso 1 1 calc R . .
C14 C 0.6814(6) 0.9405(4) 0.7660(4) 0.0402(14) Uani 1 1 d . . .
H14 H 0.7241 0.9209 0.7109 0.048 Uiso 1 1 calc R . .
C21 C 0.5711(6) 0.6879(4) 0.9019(3) 0.0475(19) Uani 1 1 d . . .
S21 S 0.4653(2) 0.64404(15) 0.96251(12) 0.0807(7) Uani 1 1 d . . .
C22 C 0.5429(10) 0.6950(6) 1.0802(4) 0.082(3) Uani 1 1 d . . .
H22 H 0.5163 0.6910 1.1430 0.098 Uiso 1 1 calc R . .
C23 C 0.6487(10) 0.7430(7) 1.0748(4) 0.086(3) Uani 1 1 d . . .
H23 H 0.7041 0.7749 1.1335 0.103 Uiso 1 1 calc R . .
C24 C 0.6662(7) 0.7396(5) 0.9723(3) 0.058(2) Uani 1 1 d . . .
H24 H 0.7343 0.7689 0.9538 0.070 Uiso 1 1 calc R . .
C31 C 0.5425(5) 0.6872(3) 0.4005(3) 0.0246(11) Uani 1 1 d . . .
C32 C 0.6501(5) 0.7198(4) 0.3804(3) 0.0313(12) Uani 1 1 d . . .
C33 C 0.6740(6) 0.8171(4) 0.3539(3) 0.0441(15) Uani 1 1 d . . .
H33 H 0.7476 0.8399 0.3418 0.053 Uiso 1 1 calc R . .
C34 C 0.5935(7) 0.8805(4) 0.3451(4) 0.0495(17) Uani 1 1 d . . .
C35 C 0.4871(6) 0.8460(4) 0.3612(4) 0.0465(17) Uani 1 1 d . . .
H35 H 0.4308 0.8882 0.3532 0.056 Uiso 1 1 calc R . .
C36 C 0.4592(5) 0.7504(4) 0.3891(3) 0.0358(13) Uani 1 1 d . . .
C37 C 0.7398(6) 0.6533(5) 0.3910(5) 0.0506(16) Uani 1 1 d . . .
H37A H 0.7374 0.6315 0.4549 0.076 Uiso 1 1 calc R . .
H37B H 0.8130 0.6965 0.3936 0.076 Uiso 1 1 calc R . .
H37C H 0.7278 0.5884 0.3316 0.076 Uiso 1 1 calc R . .
C38 C 0.6231(9) 0.9850(5) 0.3167(6) 0.088(3) Uani 1 1 d . . .
H38A H 0.5823 0.9787 0.2487 0.132 Uiso 1 1 calc R . .
H38B H 0.7037 0.9989 0.3142 0.132 Uiso 1 1 calc R . .
H38C H 0.6026 1.0451 0.3687 0.132 Uiso 1 1 calc R . .
C39 C 0.3430(7) 0.7154(6) 0.4066(5) 0.064(2) Uani 1 1 d . . .
H39A H 0.2955 0.7664 0.3921 0.096 Uiso 1 1 calc R . .
H39B H 0.3431 0.7142 0.4787 0.096 Uiso 1 1 calc R . .
H39C H 0.3139 0.6426 0.3605 0.096 Uiso 1 1 calc R . .
B1A B 0.0316(5) 0.5956(4) 0.5956(4) 0.0225(12) Uani 1 1 d . . .
C1A C 0.0028(5) 0.4786(3) 0.6049(3) 0.0254(11) Uani 1 1 d . . .
C2A C 0.0075(5) 0.4590(3) 0.7017(3) 0.0281(12) Uani 1 1 d . . .
H2A H 0.0278 0.5193 0.7616 0.034 Uiso 1 1 calc R . .
C3A C -0.0159(5) 0.3559(4) 0.7150(3) 0.0302(12) Uani 1 1 d . A .
C4A C -0.0437(5) 0.2653(4) 0.6264(3) 0.0282(12) Uani 1 1 d . A .
C5A C -0.0491(4) 0.2849(3) 0.5289(3) 0.0230(11) Uani 1 1 d . . .
H5A H -0.0689 0.2245 0.4690 0.028 Uiso 1 1 calc R . .
C6A C -0.0269(4) 0.3880(3) 0.5156(3) 0.0231(11) Uani 1 1 d . . .
C11A C -0.0113(6) 0.3473(4) 0.8226(4) 0.0476(18) Uani 1 1 d . . .
S11A S -0.1286(3) 0.31127(17) 0.87179(14) 0.0723(11) Uani 0.709(9) 1 d P A 1
S11B S 0.0933(6) 0.3797(4) 0.8998(3) 0.107(3) Uani 0.291(9) 1 d P A 2
C12A C -0.0605(12) 0.3235(6) 0.9864(6) 0.089(3) Uani 1 1 d . . .
H12A H -0.0958 0.3073 1.0413 0.107 Uiso 1 1 calc R A 1
C13A C 0.0503(11) 0.3588(7) 0.9953(5) 0.089(3) Uani 1 1 d . A .
H13A H 0.0987 0.3699 1.0579 0.107 Uiso 1 1 calc R B 1
C14A C 0.0933(6) 0.3797(4) 0.8998(3) 0.107(3) Uani 0.709(9) 1 d P A 1
H14A H 0.1671 0.4063 0.8910 0.128 Uiso 0.709(9) 1 calc PR A 1
C14B C -0.1286(3) 0.31127(17) 0.87179(14) 0.0723(11) Uani 0.291(9) 1 d P A 2
H14B H -0.2054 0.2914 0.8435 0.087 Uiso 0.291(9) 1 calc PR A 2
C21A C -0.0605(5) 0.1514(4) 0.6297(3) 0.0297(12) Uani 1 1 d . . .
S21A S 0.0155(2) 0.10804(15) 0.71772(14) 0.0471(8) Uani 0.653(7) 1 d P C 1
S21B S -0.1457(3) 0.0568(2) 0.5474(2) 0.0523(13) Uani 0.347(7) 1 d P C 2
C22A C -0.0363(7) -0.0203(4) 0.6594(4) 0.0501(18) Uani 1 1 d . . .
H22A H -0.0115 -0.0775 0.6824 0.060 Uiso 1 1 calc R C 1
C23A C -0.1145(6) -0.0396(4) 0.5785(4) 0.0505(18) Uani 1 1 d . C .
H23A H -0.1493 -0.1114 0.5416 0.061 Uiso 1 1 calc R D 1
C24A C -0.1457(3) 0.0568(2) 0.5474(2) 0.0523(13) Uani 0.653(7) 1 d P C 1
H24A H -0.2006 0.0602 0.4940 0.063 Uiso 0.653(7) 1 calc PR C 1
C24B C 0.0155(2) 0.10804(15) 0.71772(14) 0.0471(8) Uani 0.347(7) 1 d P C 2
H24B H 0.0679 0.1440 0.7777 0.057 Uiso 0.347(7) 1 calc PR C 2
C31A C 0.0609(5) 0.6959(3) 0.6948(3) 0.0231(11) Uani 1 1 d . . .
C32A C 0.1710(5) 0.7461(4) 0.7318(3) 0.0294(12) Uani 1 1 d . . .
C33A C 0.1952(5) 0.8389(4) 0.8166(3) 0.0363(13) Uani 1 1 d . . .
H33A H 0.2706 0.8729 0.8407 0.044 Uiso 1 1 calc R . .
C34A C 0.1106(5) 0.8812(4) 0.8654(3) 0.0352(13) Uani 1 1 d . . .
C35A C 0.0031(5) 0.8302(4) 0.8316(3) 0.0298(13) Uani 1 1 d . . .
H35A H -0.0546 0.8589 0.8667 0.036 Uiso 1 1 calc R . .
C36A C -0.0257(5) 0.7372(4) 0.7470(3) 0.0253(11) Uani 1 1 d . . .
C37A C 0.2667(6) 0.7008(5) 0.6822(4) 0.0496(16) Uani 1 1 d . . .
H37D H 0.2405 0.6606 0.6097 0.074 Uiso 1 1 calc R . .
H37E H 0.2949 0.6520 0.7191 0.074 Uiso 1 1 calc R . .
H37F H 0.3269 0.7605 0.6857 0.074 Uiso 1 1 calc R . .
C38A C 0.1390(7) 0.9869(5) 0.9540(4) 0.065(2) Uani 1 1 d . . .
H38D H 0.0954 1.0402 0.9383 0.098 Uiso 1 1 calc R . .
H38E H 0.2189 1.0156 0.9617 0.098 Uiso 1 1 calc R . .
H38F H 0.1209 0.9724 1.0184 0.098 Uiso 1 1 calc R . .
C39A C -0.1443(5) 0.6865(4) 0.7113(4) 0.0412(14) Uani 1 1 d . . .
H39D H -0.1637 0.6845 0.6388 0.062 Uiso 1 1 calc R . .
H39E H -0.1921 0.7291 0.7539 0.062 Uiso 1 1 calc R . .
H39F H -0.1554 0.6124 0.7177 0.062 Uiso 1 1 calc R . .
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'
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
C6 B1 C31 123.7(4) 2_666 .
C6 B1 C1 117.8(4) 2_666 .
C31 B1 C1 118.5(4) . .
C2 C1 C6 118.9(4) . .
C2 C1 B1 119.5(4) . .
C6 C1 B1 121.6(4) . .
C1 C2 C3 122.7(4) . .
C1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C4 C3 C2 118.0(4) . .
C4 C3 C11 125.6(4) . .
C2 C3 C11 116.3(4) . .
C5 C4 C3 119.4(4) . .
C5 C4 C21 118.6(4) . .
C3 C4 C21 122.0(4) . .
C4 C5 C6 122.7(4) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C1 118.3(4) . .
C5 C6 B1 121.1(4) . 2_666
C1 C6 B1 120.6(4) . 2_666
C14 C11 C3 127.0(4) . .
C14 C11 S11 109.5(3) . .
C3 C11 S11 122.7(4) . .
C12 S11 C11 91.6(3) . .
C13 C12 S11 112.1(4) . .
C13 C12 H12 123.9 . .
S11 C12 H12 123.9 . .
C12 C13 C14 112.8(6) . .
C12 C13 H13 123.6 . .
C14 C13 H13 123.6 . .
C11 C14 C13 113.9(5) . .
C11 C14 H14 123.0 . .
C13 C14 H14 123.0 . .
C24 C21 C4 127.4(6) . .
C24 C21 S21 111.3(4) . .
C4 C21 S21 121.3(5) . .
C22 S21 C21 92.4(4) . .
C23 C22 S21 112.2(5) . .
C23 C22 H22 123.9 . .
S21 C22 H22 123.9 . .
C22 C23 C24 112.5(7) . .
C22 C23 H23 123.8 . .
C24 C23 H23 123.8 . .
C21 C24 C23 111.5(8) . .
C21 C24 H24 124.2 . .
C23 C24 H24 124.2 . .
C32 C31 C36 119.3(4) . .
C32 C31 B1 119.2(4) . .
C36 C31 B1 121.1(5) . .
C31 C32 C33 119.2(5) . .
C31 C32 C37 120.2(5) . .
C33 C32 C37 120.5(6) . .
C34 C33 C32 121.7(6) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C35 C34 C33 118.7(5) . .
C35 C34 C38 121.4(7) . .
C33 C34 C38 119.9(7) . .
C34 C35 C36 121.9(6) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C35 C36 C31 119.1(6) . .
C35 C36 C39 120.6(5) . .
C31 C36 C39 120.3(5) . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C1A B1A C31A 121.0(4) . .
C1A B1A C6A 118.3(4) . 2_566
C31A B1A C6A 120.6(4) . 2_566
C2A C1A C6A 117.9(4) . .
C2A C1A B1A 120.8(4) . .
C6A C1A B1A 121.3(4) . .
C3A C2A C1A 123.5(4) . .
C3A C2A H2A 118.2 . .
C1A C2A H2A 118.2 . .
C2A C3A C4A 118.7(4) . .
C2A C3A C11A 117.8(4) . .
C4A C3A C11A 123.4(4) . .
C5A C4A C3A 117.8(4) . .
C5A C4A C21A 118.0(4) . .
C3A C4A C21A 124.1(4) . .
C6A C5A C4A 123.4(4) . .
C6A C5A H5A 118.3 . .
C4A C5A H5A 118.3 . .
C5A C6A C1A 118.6(4) . .
C5A C6A B1A 121.0(4) . 2_566
C1A C6A B1A 120.4(4) . 2_566
C3A C11A S11B 123.8(6) . .
C3A C11A S11A 121.7(5) . .
S11B C11A S11A 114.2(4) . .
C12A S11A C11A 93.7(5) . .
C11A S11B C13A 101.8(7) . .
C13A C12A S11A 113.7(6) . .
C13A C12A H12A 123.2 . .
S11A C12A H12A 123.2 . .
C12A C13A S11B 116.4(7) . .
C12A C13A H13A 121.8 . .
S11B C13A H13A 121.8 . .
C4A C21A S21B 123.4(4) . .
C4A C21A S21A 122.8(4) . .
S21B C21A S21A 113.7(3) . .
C22A S21A C21A 92.5(3) . .
C23A S21B C21A 99.8(4) . .
C23A C22A S21A 116.4(4) . .
C23A C22A H22A 121.8 . .
S21A C22A H22A 121.8 . .
C22A C23A S21B 117.3(5) . .
C22A C23A H23A 121.3 . .
S21B C23A H23A 121.3 . .
C32A C31A C36A 119.0(4) . .
C32A C31A B1A 121.1(4) . .
C36A C31A B1A 119.9(5) . .
C31A C32A C33A 120.4(5) . .
C31A C32A C37A 120.8(4) . .
C33A C32A C37A 118.7(5) . .
C34A C33A C32A 120.6(6) . .
C34A C33A H33A 119.7 . .
C32A C33A H33A 119.7 . .
C35A C34A C33A 119.2(4) . .
C35A C34A C38A 121.4(5) . .
C33A C34A C38A 119.4(6) . .
C34A C35A C36A 122.6(5) . .
C34A C35A H35A 118.7 . .
C36A C35A H35A 118.7 . .
C35A C36A C31A 118.2(5) . .
C35A C36A C39A 120.5(4) . .
C31A C36A C39A 121.3(4) . .
C32A C37A H37D 109.5 . .
C32A C37A H37E 109.5 . .
H37D C37A H37E 109.5 . .
C32A C37A H37F 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C34A C38A H38D 109.5 . .
C34A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C34A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C36A C39A H39D 109.5 . .
C36A C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C36A C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C6 1.559(7) 2_666
B1 C31 1.569(7) .
B1 C1 1.576(6) .
C1 C2 1.388(6) .
C1 C6 1.413(6) .
C2 C3 1.414(6) .
C2 H2 0.9500 .
C3 C4 1.396(6) .
C3 C11 1.479(6) .
C4 C5 1.394(7) .
C4 C21 1.491(6) .
C5 C6 1.396(6) .
C5 H5 0.9500 .
C6 B1 1.559(7) 2_666
C11 C14 1.367(8) .
C11 S11 1.722(5) .
S11 C12 1.709(6) .
C12 C13 1.331(9) .
C12 H12 0.9500 .
C13 C14 1.389(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C21 C24 1.392(10) .
C21 S21 1.708(7) .
S21 C22 1.688(9) .
C22 C23 1.373(13) .
C22 H22 0.9500 .
C23 C24 1.415(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C31 C32 1.399(7) .
C31 C36 1.409(7) .
C32 C33 1.403(7) .
C32 C37 1.500(8) .
C33 C34 1.378(9) .
C33 H33 0.9500 .
C34 C35 1.372(10) .
C34 C38 1.512(8) .
C35 C36 1.398(8) .
C35 H35 0.9500 .
C36 C39 1.490(9) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
B1A C1A 1.550(7) .
B1A C31A 1.573(6) .
B1A C6A 1.573(6) 2_566
C1A C2A 1.397(6) .
C1A C6A 1.420(6) .
C2A C3A 1.391(6) .
C2A H2A 0.9500 .
C3A C4A 1.414(6) .
C3A C11A 1.486(6) .
C4A C5A 1.405(6) .
C4A C21A 1.477(6) .
C5A C6A 1.391(6) .
C5A H5A 0.9500 .
C6A B1A 1.573(6) 2_566
C11A S11B 1.503(9) .
C11A S11A 1.697(7) .
S11A C12A 1.645(10) .
S11B C13A 1.517(10) .
C12A C13A 1.350(14) .
C12A H12A 0.9500 .
C13A H13A 0.9500 .
C21A S21B 1.591(6) .
C21A S21A 1.695(5) .
S21A C22A 1.648(6) .
S21B C23A 1.503(6) .
C22A C23A 1.325(10) .
C22A H22A 0.9500 .
C23A H23A 0.9500 .
C31A C32A 1.393(7) .
C31A C36A 1.413(7) .
C32A C33A 1.399(6) .
C32A C37A 1.512(8) .
C33A C34A 1.376(8) .
C33A H33A 0.9500 .
C34A C35A 1.362(8) .
C34A C38A 1.534(7) .
C35A C36A 1.401(6) .
C35A H35A 0.9500 .
C36A C39A 1.482(8) .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
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_4
C6 B1 C1 C2 -179.9(5) 2_666 .
C31 B1 C1 C2 -0.3(8) . .
C6 B1 C1 C6 -0.8(8) 2_666 .
C31 B1 C1 C6 178.8(5) . .
C6 C1 C2 C3 0.9(8) . .
B1 C1 C2 C3 -180.0(5) . .
C1 C2 C3 C4 -0.2(8) . .
C1 C2 C3 C11 179.2(5) . .
C2 C3 C4 C5 -1.2(8) . .
C11 C3 C4 C5 179.4(6) . .
C2 C3 C4 C21 179.0(5) . .
C11 C3 C4 C21 -0.4(9) . .
C3 C4 C5 C6 2.0(9) . .
C21 C4 C5 C6 -178.2(6) . .
C4 C5 C6 C1 -1.3(8) . .
C4 C5 C6 B1 178.6(6) . 2_666
C2 C1 C6 C5 -0.2(7) . .
B1 C1 C6 C5 -179.3(5) . .
C2 C1 C6 B1 179.9(5) . 2_666
B1 C1 C6 B1 0.8(8) . 2_666
C4 C3 C11 C14 143.7(6) . .
C2 C3 C11 C14 -35.6(8) . .
C4 C3 C11 S11 -47.1(7) . .
C2 C3 C11 S11 133.5(4) . .
C14 C11 S11 C12 -0.5(5) . .
C3 C11 S11 C12 -171.2(5) . .
C11 S11 C12 C13 -0.4(6) . .
S11 C12 C13 C14 1.1(8) . .
C3 C11 C14 C13 171.5(6) . .
S11 C11 C14 C13 1.2(7) . .
C12 C13 C14 C11 -1.5(9) . .
C5 C4 C21 C24 123.0(6) . .
C3 C4 C21 C24 -57.2(8) . .
C5 C4 C21 S21 -54.3(7) . .
C3 C4 C21 S21 125.4(5) . .
C24 C21 S21 C22 1.2(5) . .
C4 C21 S21 C22 179.0(5) . .
C21 S21 C22 C23 -1.3(6) . .
S21 C22 C23 C24 1.0(9) . .
C4 C21 C24 C23 -178.5(5) . .
S21 C21 C24 C23 -0.8(6) . .
C22 C23 C24 C21 -0.1(9) . .
C6 B1 C31 C32 -89.4(6) 2_666 .
C1 B1 C31 C32 91.0(5) . .
C6 B1 C31 C36 98.2(6) 2_666 .
C1 B1 C31 C36 -81.4(6) . .
C36 C31 C32 C33 2.9(6) . .
B1 C31 C32 C33 -169.7(4) . .
C36 C31 C32 C37 -179.5(4) . .
B1 C31 C32 C37 8.0(6) . .
C31 C32 C33 C34 -1.4(7) . .
C37 C32 C33 C34 -179.1(5) . .
C32 C33 C34 C35 -1.0(8) . .
C32 C33 C34 C38 179.9(5) . .
C33 C34 C35 C36 1.9(8) . .
C38 C34 C35 C36 -179.0(5) . .
C34 C35 C36 C31 -0.4(7) . .
C34 C35 C36 C39 179.7(5) . .
C32 C31 C36 C35 -2.0(6) . .
B1 C31 C36 C35 170.4(4) . .
C32 C31 C36 C39 177.9(5) . .
B1 C31 C36 C39 -9.7(7) . .
C31A B1A C1A C2A -3.3(8) . .
C6A B1A C1A C2A 178.8(5) 2_566 .
C31A B1A C1A C6A 178.1(5) . .
C6A B1A C1A C6A 0.2(8) 2_566 .
C6A C1A C2A C3A -0.4(8) . .
B1A C1A C2A C3A -179.1(5) . .
C1A C2A C3A C4A 1.5(8) . .
C1A C2A C3A C11A -178.0(6) . .
C2A C3A C4A C5A -1.7(8) . .
C11A C3A C4A C5A 177.7(6) . .
C2A C3A C4A C21A 174.4(5) . .
C11A C3A C4A C21A -6.3(9) . .
C3A C4A C5A C6A 1.0(8) . .
C21A C4A C5A C6A -175.3(5) . .
C4A C5A C6A C1A 0.0(8) . .
C4A C5A C6A B1A 178.5(5) . 2_566
C2A C1A C6A C5A -0.3(7) . .
B1A C1A C6A C5A 178.4(5) . .
C2A C1A C6A B1A -178.9(5) . 2_566
B1A C1A C6A B1A -0.2(8) . 2_566
C2A C3A C11A S11B -63.8(7) . .
C4A C3A C11A S11B 116.8(6) . .
C2A C3A C11A S11A 109.8(5) . .
C4A C3A C11A S11A -69.6(7) . .
C3A C11A S11A C12A -178.1(5) . .
S11B C11A S11A C12A -3.9(5) . .
C3A C11A S11B C13A 177.8(5) . .
S11A C11A S11B C13A 3.8(5) . .
C11A S11A C12A C13A 2.6(7) . .
S11A C12A C13A S11B -0.7(10) . .
C11A S11B C13A C12A -2.0(8) . .
C5A C4A C21A S21B -36.0(7) . .
C3A C4A C21A S21B 148.0(5) . .
C5A C4A C21A S21A 140.1(4) . .
C3A C4A C21A S21A -36.0(7) . .
C4A C21A S21A C22A -171.3(4) . .
S21B C21A S21A C22A 5.1(4) . .
C4A C21A S21B C23A 171.5(4) . .
S21A C21A S21B C23A -4.9(4) . .
C21A S21A C22A C23A -3.8(6) . .
S21A C22A C23A S21B 1.2(8) . .
C21A S21B C23A C22A 2.3(6) . .
C1A B1A C31A C32A 102.3(6) . .
C6A B1A C31A C32A -79.9(6) 2_566 .
C1A B1A C31A C36A -78.5(6) . .
C6A B1A C31A C36A 99.4(5) 2_566 .
C36A C31A C32A C33A -2.8(6) . .
B1A C31A C32A C33A 176.4(4) . .
C36A C31A C32A C37A 176.4(4) . .
B1A C31A C32A C37A -4.4(7) . .
C31A C32A C33A C34A 0.7(7) . .
C37A C32A C33A C34A -178.5(5) . .
C32A C33A C34A C35A 1.5(7) . .
C32A C33A C34A C38A -176.3(5) . .
C33A C34A C35A C36A -1.6(7) . .
C38A C34A C35A C36A 176.2(5) . .
C34A C35A C36A C31A -0.6(6) . .
C34A C35A C36A C39A -178.2(5) . .
C32A C31A C36A C35A 2.7(6) . .
B1A C31A C36A C35A -176.5(4) . .
C32A C31A C36A C39A -179.7(4) . .
B1A C31A C36A C39A 1.1(6) . .
