#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207919.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_7207919
loop_
_publ_author_name
'Sarkar, Arindam'
'Pal, Sushanta K.'
'Itkis, Mikhail E.'
'Tham, Fook S.'
'Haddon, Robert C.'
_publ_section_title
;
 Sulfur and selenium substituted spiro-biphenalenyl-boron neutral radicals
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              8245
_journal_paper_doi               10.1039/c2jm16001c
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C38 H38 B O4 S4'
_chemical_formula_weight         697.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.7509(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.3177(7)
_cell_length_b                   21.9323(6)
_cell_length_c                   18.5580(5)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.67
_cell_measurement_theta_min      2.23
_cell_volume                     9928.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76838
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             4404
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         14455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                11858
_reflns_number_total             14455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm16001c.txt
_cod_data_source_block           rh174_100k_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207919
loop_
_symmetry_equiv_pos_as_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
B1 B 0.16394(4) 0.50670(5) 0.25604(6) 0.0129(2) Uani 1 1 d .
O1 O 0.19979(3) 0.54402(3) 0.32463(4) 0.01377(14) Uani 1 1 d .
C1 C 0.21604(4) 0.52215(4) 0.39936(5) 0.01170(17) Uani 1 1 d .
C2 C 0.26022(4) 0.54978(4) 0.46343(5) 0.01329(18) Uani 1 1 d .
H2 H 0.2789 0.5826 0.4532 0.016 Uiso 1 1 calc R
C3 C 0.27717(4) 0.52977(4) 0.54206(5) 0.01272(17) Uani 1 1 d .
C3A C 0.24969(4) 0.47949(4) 0.55882(5) 0.01202(17) Uani 1 1 d .
C4 C 0.26397(4) 0.45880(4) 0.63762(6) 0.01573(19) Uani 1 1 d .
H4 H 0.2926 0.4785 0.6823 0.019 Uiso 1 1 calc R
C5 C 0.23667(4) 0.40991(4) 0.65068(6) 0.01668(19) Uani 1 1 d .
H5 H 0.2469 0.3965 0.7042 0.020 Uiso 1 1 calc R
C6 C 0.19463(4) 0.38045(4) 0.58645(6) 0.01520(18) Uani 1 1 d .
H6 H 0.1765 0.3470 0.5966 0.018 Uiso 1 1 calc R
C6A C 0.17837(4) 0.39952(4) 0.50625(5) 0.01199(17) Uani 1 1 d .
C7 C 0.13460(4) 0.37105(4) 0.43739(6) 0.01281(17) Uani 1 1 d .
C8 C 0.11739(4) 0.39451(4) 0.36054(5) 0.01286(17) Uani 1 1 d .
H8 H 0.0873 0.3764 0.3161 0.015 Uiso 1 1 calc R
C9 C 0.14418(4) 0.44488(4) 0.34803(5) 0.01168(17) Uani 1 1 d .
C9A C 0.18903(4) 0.47188(4) 0.41292(5) 0.01129(17) Uani 1 1 d .
C9B C 0.20592(4) 0.45035(4) 0.49287(5) 0.01115(17) Uani 1 1 d .
O9 O 0.12724(3) 0.46631(3) 0.27347(4) 0.01371(13) Uani 1 1 d .
S3 S 0.332862(10) 0.562005(11) 0.624624(14) 0.01528(6) Uani 1 1 d .
C1C C 0.35635(4) 0.62100(4) 0.57930(6) 0.01542(19) Uani 1 1 d .
H1A H 0.3702 0.6023 0.5435 0.018 Uiso 1 1 calc R
H1B H 0.3255 0.6483 0.5463 0.018 Uiso 1 1 calc R
C2C C 0.40179(4) 0.65763(4) 0.64524(6) 0.01645(19) Uani 1 1 d .
H2A H 0.4332 0.6305 0.6765 0.020 Uiso 1 1 calc R
H2B H 0.3883 0.6743 0.6826 0.020 Uiso 1 1 calc R
C3C C 0.42070(5) 0.70992(5) 0.60941(7) 0.0240(2) Uani 1 1 d .
H3A H 0.4361 0.6933 0.5750 0.036 Uiso 1 1 calc R
H3B H 0.4487 0.7339 0.6531 0.036 Uiso 1 1 calc R
H3C H 0.3894 0.7361 0.5771 0.036 Uiso 1 1 calc R
S7 S 0.106184(10) 0.304908(11) 0.456663(14) 0.01621(6) Uani 1 1 d .
C4C C 0.06007(4) 0.27588(5) 0.35769(6) 0.0200(2) Uani 1 1 d .
H4A H 0.0353 0.2458 0.3639 0.024 Uiso 1 1 calc R
H4B H 0.0372 0.3100 0.3249 0.024 Uiso 1 1 calc R
C5C C 0.08774(5) 0.24574(5) 0.31118(6) 0.0223(2) Uani 1 1 d .
H5A H 0.0596 0.2369 0.2556 0.027 Uiso 1 1 calc R
H5B H 0.1143 0.2748 0.3075 0.027 Uiso 1 1 calc R
C6C C 0.11752(6) 0.18702(5) 0.34975(7) 0.0325(3) Uani 1 1 d .
H6A H 0.1454 0.1954 0.4049 0.049 Uiso 1 1 calc R
H6B H 0.1352 0.1706 0.3182 0.049 Uiso 1 1 calc R
H6C H 0.0912 0.1572 0.3510 0.049 Uiso 1 1 calc R
O11 O 0.19930(3) 0.46739(3) 0.23456(4) 0.01352(13) Uani 1 1 d .
C11 C 0.18080(4) 0.44939(4) 0.15835(5) 0.01147(17) Uani 1 1 d .
C12 C 0.20625(4) 0.39996(4) 0.14071(5) 0.01284(18) Uani 1 1 d .
H12 H 0.2366 0.3803 0.1830 0.015 Uiso 1 1 calc R
C13 C 0.18744(4) 0.37978(4) 0.06223(5) 0.01268(17) Uani 1 1 d .
C13A C 0.14254(4) 0.40995(4) -0.00333(5) 0.01296(18) Uani 1 1 d .
C14 C 0.12349(4) 0.39331(4) -0.08481(6) 0.01669(19) Uani 1 1 d .
H14 H 0.1403 0.3603 -0.0983 0.020 Uiso 1 1 calc R
C15 C 0.08045(4) 0.42440(5) -0.14572(6) 0.0200(2) Uani 1 1 d .
H15 H 0.0681 0.4123 -0.2003 0.024 Uiso 1 1 calc R
C16 C 0.05522(4) 0.47310(5) -0.12767(6) 0.0173(2) Uani 1 1 d .
H16 H 0.0258 0.4939 -0.1700 0.021 Uiso 1 1 calc R
C16A C 0.07276(4) 0.49180(4) -0.04742(5) 0.01308(18) Uani 1 1 d .
C17 C 0.04827(4) 0.54265(4) -0.02594(5) 0.01295(18) Uani 1 1 d .
C18 C 0.06805(4) 0.56084(4) 0.05383(5) 0.01330(18) Uani 1 1 d .
H18 H 0.0521 0.5948 0.0670 0.016 Uiso 1 1 calc R
C19 C 0.11132(4) 0.52949(4) 0.11485(5) 0.01141(17) Uani 1 1 d .
C19A C 0.13590(4) 0.47911(4) 0.09652(5) 0.01135(17) Uani 1 1 d .
C19B C 0.11693(4) 0.46029(4) 0.01517(5) 0.01161(17) Uani 1 1 d .
O19 O 0.12931(3) 0.54785(3) 0.19136(4) 0.01325(13) Uani 1 1 d .
S13 S 0.215526(10) 0.315949(11) 0.036357(14) 0.01612(6) Uani 1 1 d .
C11C C 0.26532(4) 0.28579(5) 0.13234(6) 0.0192(2) Uani 1 1 d .
H11A H 0.2907 0.2587 0.1225 0.023 Uiso 1 1 calc R
H11B H 0.2872 0.3202 0.1661 0.023 Uiso 1 1 calc R
C12C C 0.24142(4) 0.25017(5) 0.17999(6) 0.0205(2) Uani 1 1 d .
H12A H 0.2706 0.2432 0.2354 0.025 Uiso 1 1 calc R
H12B H 0.2124 0.2749 0.1839 0.025 Uiso 1 1 calc R
C13C C 0.21728(5) 0.18890(5) 0.14146(7) 0.0271(2) Uani 1 1 d .
H13A H 0.1891 0.1954 0.0859 0.041 Uiso 1 1 calc R
H13B H 0.2008 0.1689 0.1726 0.041 Uiso 1 1 calc R
H13C H 0.2464 0.1630 0.1411 0.041 Uiso 1 1 calc R
S17 S -0.007240(10) 0.577617(11) -0.105260(14) 0.01673(6) Uani 1 1 d .
C14C C -0.02652(4) 0.63842(4) -0.05739(6) 0.01666(19) Uani 1 1 d .
H14A H -0.0396 0.6213 -0.0198 0.020 Uiso 1 1 calc R
H14B H 0.0054 0.6650 -0.0264 0.020 Uiso 1 1 calc R
C15C C -0.07200(4) 0.67475(5) -0.12370(6) 0.0212(2) Uani 1 1 d .
H15A H -0.0595 0.6884 -0.1635 0.025 Uiso 1 1 calc R
H15B H -0.1044 0.6482 -0.1520 0.025 Uiso 1 1 calc R
C16C C -0.08818(5) 0.73000(5) -0.08982(7) 0.0285(3) Uani 1 1 d .
H16A H -0.1046 0.7165 -0.0553 0.043 Uiso 1 1 calc R
H16B H -0.1148 0.7546 -0.1343 0.043 Uiso 1 1 calc R
H16C H -0.0556 0.7546 -0.0580 0.043 Uiso 1 1 calc R
B2 B 0.5000 0.49790(7) 0.2500 0.0112(3) Uani 1 2 d S
O21 O 0.46332(3) 0.53661(3) 0.18354(4) 0.01176(13) Uani 1 1 d .
C21 C 0.44611(4) 0.51764(4) 0.10724(5) 0.01041(17) Uani 1 1 d .
C22 C 0.40115(4) 0.54627(4) 0.04521(5) 0.01263(17) Uani 1 1 d .
H22 H 0.3821 0.5774 0.0578 0.015 Uiso 1 1 calc R
C23 C 0.38412(4) 0.52950(4) -0.03468(5) 0.01229(17) Uani 1 1 d .
C23A C 0.41219(4) 0.48206(4) -0.05531(5) 0.01161(17) Uani 1 1 d .
C24 C 0.39824(4) 0.46570(4) -0.13571(5) 0.01516(19) Uani 1 1 d .
H24 H 0.3692 0.4864 -0.1787 0.018 Uiso 1 1 calc R
C25 C 0.42644(4) 0.41981(4) -0.15276(6) 0.01615(19) Uani 1 1 d .
H25 H 0.4163 0.4092 -0.2073 0.019 Uiso 1 1 calc R
C26 C 0.46925(4) 0.38923(4) -0.09094(6) 0.01438(18) Uani 1 1 d .
H26 H 0.4880 0.3578 -0.1037 0.017 Uiso 1 1 calc R
C26A C 0.48523(4) 0.40412(4) -0.00942(5) 0.01157(17) Uani 1 1 d .
C27 C 0.53021(4) 0.37486(4) 0.05684(5) 0.01169(17) Uani 1 1 d .
C28 C 0.54653(4) 0.39378(4) 0.13554(5) 0.01187(17) Uani 1 1 d .
H28 H 0.5769 0.3747 0.1784 0.014 Uiso 1 1 calc R
C29 C 0.51851(4) 0.44093(4) 0.15228(5) 0.01059(17) Uani 1 1 d .
C29A C 0.47322(4) 0.46928(4) 0.08963(5) 0.01021(17) Uani 1 1 d .
C29B C 0.45658(4) 0.45163(4) 0.00818(5) 0.01036(16) Uani 1 1 d .
O29 O 0.53510(3) 0.45815(3) 0.22843(4) 0.01196(13) Uani 1 1 d .
S23 S 0.328152(10) 0.562994(11) -0.115268(14) 0.01605(6) Uani 1 1 d .
C21C C 0.30473(4) 0.62051(4) -0.06810(6) 0.01590(19) Uani 1 1 d .
H21A H 0.2892 0.6009 -0.0349 0.019 Uiso 1 1 calc R
H21B H 0.3358 0.6466 -0.0325 0.019 Uiso 1 1 calc R
C22C C 0.26109(4) 0.65897(5) -0.13416(6) 0.0183(2) Uani 1 1 d .
H22A H 0.2287 0.6332 -0.1662 0.022 Uiso 1 1 calc R
H22B H 0.2757 0.6745 -0.1708 0.022 Uiso 1 1 calc R
C23C C 0.24367(5) 0.71265(5) -0.09868(7) 0.0252(2) Uani 1 1 d .
H23A H 0.2270 0.6973 -0.0652 0.038 Uiso 1 1 calc R
H23B H 0.2170 0.7377 -0.1425 0.038 Uiso 1 1 calc R
H23C H 0.2759 0.7374 -0.0655 0.038 Uiso 1 1 calc R
S27 S 0.562724(10) 0.314937(11) 0.032214(14) 0.01535(6) Uani 1 1 d .
C24C C 0.60255(4) 0.27595(4) 0.12661(6) 0.01735(19) Uani 1 1 d .
H24A H 0.6287 0.2480 0.1198 0.021 Uiso 1 1 calc R
H24B H 0.6242 0.3064 0.1681 0.021 Uiso 1 1 calc R
C25C C 0.56801(5) 0.23948(5) 0.15665(6) 0.0239(2) Uani 1 1 d .
H25A H 0.5422 0.2133 0.1124 0.029 Uiso 1 1 calc R
H25B H 0.5461 0.2679 0.1720 0.029 Uiso 1 1 calc R
C26C C 0.60319(6) 0.19959(5) 0.22916(7) 0.0335(3) Uani 1 1 d .
H26A H 0.6235 0.1699 0.2134 0.050 Uiso 1 1 calc R
H26B H 0.5795 0.1780 0.2477 0.050 Uiso 1 1 calc R
H26C H 0.6291 0.2253 0.2729 0.050 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'
O O 0.0106 0.0060 '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
O1 B1 O19 107.64(8) . .
O1 B1 O11 107.42(8) . .
O19 B1 O11 113.56(7) . .
O1 B1 O9 113.59(7) . .
O19 B1 O9 107.35(8) . .
O11 B1 O9 107.43(8) . .
C1 O1 B1 118.81(7) . .
O1 C1 C2 118.90(8) . .
O1 C1 C9A 120.53(8) . .
C2 C1 C9A 120.57(8) . .
C3 C2 C1 120.66(9) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C3A 120.51(8) . .
C2 C3 S3 122.66(7) . .
C3A C3 S3 116.81(7) . .
C4 C3A C9B 118.81(9) . .
C4 C3A C3 122.80(8) . .
C9B C3A C3 118.38(8) . .
C5 C4 C3A 120.71(9) . .
C5 C4 H4 119.6 . .
C3A C4 H4 119.6 . .
C6 C5 C4 120.78(9) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C6A 120.92(9) . .
C5 C6 H6 119.5 . .
C6A C6 H6 119.5 . .
C6 C6A C9B 118.31(8) . .
C6 C6A C7 123.26(8) . .
C9B C6A C7 118.41(8) . .
C8 C7 C6A 120.94(8) . .
C8 C7 S7 122.72(7) . .
C6A C7 S7 116.33(7) . .
C7 C8 C9 120.22(8) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
O9 C9 C8 119.17(8) . .
O9 C9 C9A 120.20(8) . .
C8 C9 C9A 120.62(8) . .
C9 C9A C1 120.05(8) . .
C9 C9A C9B 120.19(8) . .
C1 C9A C9B 119.71(8) . .
C3A C9B C9A 120.11(8) . .
C3A C9B C6A 120.43(8) . .
C9A C9B C6A 119.47(8) . .
C9 O9 B1 119.09(7) . .
C3 S3 C1C 103.42(4) . .
C2C C1C S3 109.58(6) . .
C2C C1C H1A 109.8 . .
S3 C1C H1A 109.8 . .
C2C C1C H1B 109.8 . .
S3 C1C H1B 109.8 . .
H1A C1C H1B 108.2 . .
C1C C2C C3C 111.07(8) . .
C1C C2C H2A 109.4 . .
C3C C2C H2A 109.4 . .
C1C C2C H2B 109.4 . .
C3C C2C H2B 109.4 . .
H2A C2C H2B 108.0 . .
C2C C3C H3A 109.5 . .
C2C C3C H3B 109.5 . .
H3A C3C H3B 109.5 . .
C2C C3C H3C 109.5 . .
H3A C3C H3C 109.5 . .
H3B C3C H3C 109.5 . .
C7 S7 C4C 104.66(5) . .
C5C C4C S7 115.40(7) . .
C5C C4C H4A 108.4 . .
S7 C4C H4A 108.4 . .
C5C C4C H4B 108.4 . .
S7 C4C H4B 108.4 . .
H4A C4C H4B 107.5 . .
C6C C5C C4C 113.34(9) . .
C6C C5C H5A 108.9 . .
C4C C5C H5A 108.9 . .
C6C C5C H5B 108.9 . .
C4C C5C H5B 108.9 . .
H5A C5C H5B 107.7 . .
C5C C6C H6A 109.5 . .
C5C C6C H6B 109.5 . .
H6A C6C H6B 109.5 . .
C5C C6C H6C 109.5 . .
H6A C6C H6C 109.5 . .
H6B C6C H6C 109.5 . .
C11 O11 B1 118.60(7) . .
O11 C11 C12 119.10(8) . .
O11 C11 C19A 120.30(8) . .
C12 C11 C19A 120.60(8) . .
C13 C12 C11 120.35(8) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C13A 120.94(8) . .
C12 C13 S13 122.72(7) . .
C13A C13 S13 116.33(7) . .
C14 C13A C19B 118.29(8) . .
C14 C13A C13 123.38(9) . .
C19B C13A C13 118.31(8) . .
C15 C14 C13A 121.02(9) . .
C15 C14 H14 119.5 . .
C13A C14 H14 119.5 . .
C14 C15 C16 120.70(9) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C16 C16A 120.66(9) . .
C15 C16 H16 119.7 . .
C16A C16 H16 119.7 . .
C16 C16A C19B 118.90(9) . .
C16 C16A C17 122.56(8) . .
C19B C16A C17 118.53(8) . .
C18 C17 C16A 120.67(8) . .
C18 C17 S17 123.17(7) . .
C16A C17 S17 116.15(7) . .
C17 C18 C19 120.35(8) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
O19 C19 C18 119.01(8) . .
O19 C19 C19A 120.25(8) . .
C18 C19 C19A 120.74(8) . .
C11 C19A C19 120.04(8) . .
C11 C19A C19B 119.99(8) . .
C19 C19A C19B 119.90(8) . .
C19A C19B C16A 119.81(8) . .
C19A C19B C13A 119.76(8) . .
C16A C19B C13A 120.43(8) . .
C19 O19 B1 118.63(7) . .
C13 S13 C11C 104.38(5) . .
C12C C11C S13 115.35(7) . .
C12C C11C H11A 108.4 . .
S13 C11C H11A 108.4 . .
C12C C11C H11B 108.4 . .
S13 C11C H11B 108.4 . .
H11A C11C H11B 107.5 . .
C13C C12C C11C 112.71(9) . .
C13C C12C H12A 109.0 . .
C11C C12C H12A 109.0 . .
C13C C12C H12B 109.0 . .
C11C C12C H12B 109.0 . .
H12A C12C H12B 107.8 . .
C12C C13C H13A 109.5 . .
C12C C13C H13B 109.5 . .
H13A C13C H13B 109.5 . .
C12C C13C H13C 109.5 . .
H13A C13C H13C 109.5 . .
H13B C13C H13C 109.5 . .
C17 S17 C14C 104.16(4) . .
C15C C14C S17 107.54(7) . .
C15C C14C H14A 110.2 . .
S17 C14C H14A 110.2 . .
C15C C14C H14B 110.2 . .
S17 C14C H14B 110.2 . .
H14A C14C H14B 108.5 . .
C16C C15C C14C 111.50(9) . .
C16C C15C H15A 109.3 . .
C14C C15C H15A 109.3 . .
C16C C15C H15B 109.3 . .
C14C C15C H15B 109.3 . .
H15A C15C H15B 108.0 . .
C15C C16C H16A 109.5 . .
C15C C16C H16B 109.5 . .
H16A C16C H16B 109.5 . .
C15C C16C H16C 109.5 . .
H16A C16C H16C 109.5 . .
H16B C16C H16C 109.5 . .
O21 B2 O21 108.93(10) 2_655 .
O21 B2 O29 113.34(3) 2_655 2_655
O21 B2 O29 106.82(4) . 2_655
O21 B2 O29 106.82(4) 2_655 .
O21 B2 O29 113.34(3) . .
O29 B2 O29 107.72(10) 2_655 .
C21 O21 B2 119.49(7) . .
O21 C21 C22 119.36(8) . .
O21 C21 C29A 120.37(8) . .
C22 C21 C29A 120.27(8) . .
C23 C22 C21 120.53(8) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C23A 120.77(8) . .
C22 C23 S23 123.08(7) . .
C23A C23 S23 116.15(7) . .
C24 C23A C29B 118.77(8) . .
C24 C23A C23 122.79(8) . .
C29B C23A C23 118.42(8) . .
C25 C24 C23A 120.83(9) . .
C25 C24 H24 119.6 . .
C23A C24 H24 119.6 . .
C26 C25 C24 120.63(9) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C26A 120.89(9) . .
C25 C26 H26 119.6 . .
C26A C26 H26 119.6 . .
C26 C26A C29B 118.53(8) . .
C26 C26A C27 123.06(8) . .
C29B C26A C27 118.38(8) . .
C28 C27 C26A 120.86(8) . .
C28 C27 S27 122.52(7) . .
C26A C27 S27 116.62(7) . .
C27 C28 C29 120.39(8) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
O29 C29 C28 119.08(8) . .
O29 C29 C29A 120.37(8) . .
C28 C29 C29A 120.55(8) . .
C29 C29A C21 119.91(8) . .
C29 C29A C29B 120.00(8) . .
C21 C29A C29B 120.00(8) . .
C23A C29B C29A 119.91(8) . .
C23A C29B C26A 120.32(8) . .
C29A C29B C26A 119.76(8) . .
C29 O29 B2 120.20(6) . .
C23 S23 C21C 104.05(4) . .
C22C C21C S23 108.42(7) . .
C22C C21C H21A 110.0 . .
S23 C21C H21A 110.0 . .
C22C C21C H21B 110.0 . .
S23 C21C H21B 110.0 . .
H21A C21C H21B 108.4 . .
C21C C22C C23C 111.29(8) . .
C21C C22C H22A 109.4 . .
C23C C22C H22A 109.4 . .
C21C C22C H22B 109.4 . .
C23C C22C H22B 109.4 . .
H22A C22C H22B 108.0 . .
C22C C23C H23A 109.5 . .
C22C C23C H23B 109.5 . .
H23A C23C H23B 109.5 . .
C22C C23C H23C 109.5 . .
H23A C23C H23C 109.5 . .
H23B C23C H23C 109.5 . .
C27 S27 C24C 104.82(4) . .
C25C C24C S27 113.69(7) . .
C25C C24C H24A 108.8 . .
S27 C24C H24A 108.8 . .
C25C C24C H24B 108.8 . .
S27 C24C H24B 108.8 . .
H24A C24C H24B 107.7 . .
C24C C25C C26C 112.07(10) . .
C24C C25C H25A 109.2 . .
C26C C25C H25A 109.2 . .
C24C C25C H25B 109.2 . .
C26C C25C H25B 109.2 . .
H25A C25C H25B 107.9 . .
C25C C26C H26A 109.5 . .
C25C C26C H26B 109.5 . .
H26A C26C H26B 109.5 . .
C25C C26C H26C 109.5 . .
H26A C26C H26C 109.5 . .
H26B C26C H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O1 1.4585(12) .
B1 O19 1.4587(12) .
B1 O11 1.4771(12) .
B1 O9 1.4786(12) .
O1 C1 1.3400(10) .
C1 C2 1.3949(13) .
C1 C9A 1.4110(13) .
C2 C3 1.3885(12) .
C2 H2 0.9500 .
C3 C3A 1.4446(13) .
C3 S3 1.7503(9) .
C3A C4 1.4082(12) .
C3A C9B 1.4207(12) .
C4 C5 1.3881(13) .
C4 H4 0.9500 .
C5 C6 1.3874(13) .
C5 H5 0.9500 .
C6 C6A 1.4114(12) .
C6 H6 0.9500 .
C6A C9B 1.4280(12) .
C6A C7 1.4412(12) .
C7 C8 1.3842(12) .
C7 S7 1.7564(9) .
C8 C9 1.4010(12) .
C8 H8 0.9500 .
C9 O9 1.3317(10) .
C9 C9A 1.4049(12) .
C9A C9B 1.4216(12) .
S3 C1C 1.8108(10) .
C1C C2C 1.5220(13) .
C1C H1A 0.9900 .
C1C H1B 0.9900 .
C2C C3C 1.5276(14) .
C2C H2A 0.9900 .
C2C H2B 0.9900 .
C3C H3A 0.9800 .
C3C H3B 0.9800 .
C3C H3C 0.9800 .
S7 C4C 1.8119(10) .
C4C C5C 1.5299(15) .
C4C H4A 0.9900 .
C4C H4B 0.9900 .
C5C C6C 1.5195(15) .
C5C H5A 0.9900 .
C5C H5B 0.9900 .
C6C H6A 0.9800 .
C6C H6B 0.9800 .
C6C H6C 0.9800 .
O11 C11 1.3296(10) .
C11 C12 1.4039(13) .
C11 C19A 1.4067(12) .
C12 C13 1.3810(12) .
C12 H12 0.9500 .
C13 C13A 1.4420(13) .
C13 S13 1.7637(9) .
C13A C14 1.4079(12) .
C13A C19B 1.4292(13) .
C14 C15 1.3886(14) .
C14 H14 0.9500 .
C15 C16 1.3915(14) .
C15 H15 0.9500 .
C16 C16A 1.4048(12) .
C16 H16 0.9500 .
C16A C19B 1.4216(12) .
C16A C17 1.4456(13) .
C17 C18 1.3865(12) .
C17 S17 1.7451(9) .
C18 C19 1.3955(12) .
C18 H18 0.9500 .
C19 O19 1.3385(10) .
C19 C19A 1.4117(12) .
C19A C19B 1.4191(12) .
S13 C11C 1.8109(10) .
C11C C12C 1.5292(14) .
C11C H11A 0.9900 .
C11C H11B 0.9900 .
C12C C13C 1.5256(14) .
C12C H12A 0.9900 .
C12C H12B 0.9900 .
C13C H13A 0.9800 .
C13C H13B 0.9800 .
C13C H13C 0.9800 .
S17 C14C 1.8072(10) .
C14C C15C 1.5220(13) .
C14C H14A 0.9900 .
C14C H14B 0.9900 .
C15C C16C 1.5196(15) .
C15C H15A 0.9900 .
C15C H15B 0.9900 .
C16C H16A 0.9800 .
C16C H16B 0.9800 .
C16C H16C 0.9800 .
B2 O21 1.4606(10) 2_655
B2 O21 1.4606(10) .
B2 O29 1.4782(10) 2_655
B2 O29 1.4782(10) .
O21 C21 1.3416(10) .
C21 C22 1.3983(12) .
C21 C29A 1.4134(12) .
C22 C23 1.3889(12) .
C22 H22 0.9500 .
C23 C23A 1.4428(13) .
C23 S23 1.7479(9) .
C23A C24 1.4099(12) .
C23A C29B 1.4206(12) .
C24 C25 1.3879(13) .
C24 H24 0.9500 .
C25 C26 1.3878(13) .
C25 H25 0.9500 .
C26 C26A 1.4112(12) .
C26 H26 0.9500 .
C26A C29B 1.4263(12) .
C26A C27 1.4400(12) .
C27 C28 1.3849(12) .
C27 S27 1.7581(9) .
C28 C29 1.4020(12) .
C28 H28 0.9500 .
C29 O29 1.3299(10) .
C29 C29A 1.4051(12) .
C29A C29B 1.4223(12) .
S23 C21C 1.8086(10) .
C21C C22C 1.5232(13) .
C21C H21A 0.9900 .
C21C H21B 0.9900 .
C22C C23C 1.5258(14) .
C22C H22A 0.9900 .
C22C H22B 0.9900 .
C23C H23A 0.9800 .
C23C H23B 0.9800 .
C23C H23C 0.9800 .
S27 C24C 1.8078(10) .
C24C C25C 1.5214(15) .
C24C H24A 0.9900 .
C24C H24B 0.9900 .
C25C C26C 1.5282(14) .
C25C H25A 0.9900 .
C25C H25B 0.9900 .
C26C H26A 0.9800 .
C26C H26B 0.9800 .
C26C H26C 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
O19 B1 O1 C1 149.16(8) .
O11 B1 O1 C1 -88.21(9) .
O9 B1 O1 C1 30.44(12) .
B1 O1 C1 C2 164.26(8) .
B1 O1 C1 C9A -15.51(13) .
O1 C1 C2 C3 177.87(8) .
C9A C1 C2 C3 -2.36(14) .
C1 C2 C3 C3A 0.69(14) .
C1 C2 C3 S3 179.13(7) .
C2 C3 C3A C4 -177.72(9) .
S3 C3 C3A C4 3.76(12) .
C2 C3 C3A C9B 1.39(13) .
S3 C3 C3A C9B -177.14(7) .
C9B C3A C4 C5 1.47(14) .
C3 C3A C4 C5 -179.43(9) .
C3A C4 C5 C6 -0.18(15) .
C4 C5 C6 C6A -0.24(15) .
C5 C6 C6A C9B -0.64(14) .
C5 C6 C6A C7 -179.28(9) .
C6 C6A C7 C8 174.84(9) .
C9B C6A C7 C8 -3.80(13) .
C6 C6A C7 S7 -6.58(12) .
C9B C6A C7 S7 174.78(7) .
C6A C7 C8 C9 3.07(14) .
S7 C7 C8 C9 -175.41(7) .
C7 C8 C9 O9 179.36(8) .
C7 C8 C9 C9A 0.55(14) .
O9 C9 C9A C1 0.48(13) .
C8 C9 C9A C1 179.28(8) .
O9 C9 C9A C9B 177.82(8) .
C8 C9 C9A C9B -3.38(14) .
O1 C1 C9A C9 -0.97(13) .
C2 C1 C9A C9 179.26(8) .
O1 C1 C9A C9B -178.32(8) .
C2 C1 C9A C9B 1.91(14) .
C4 C3A C9B C9A 177.33(8) .
C3 C3A C9B C9A -1.81(13) .
C4 C3A C9B C6A -2.36(13) .
C3 C3A C9B C6A 178.50(8) .
C9 C9A C9B C3A -177.14(8) .
C1 C9A C9B C3A 0.20(13) .
C9 C9A C9B C6A 2.55(13) .
C1 C9A C9B C6A 179.90(8) .
C6 C6A C9B C3A 1.95(13) .
C7 C6A C9B C3A -179.34(8) .
C6 C6A C9B C9A -177.75(8) .
C7 C6A C9B C9A 0.96(13) .
C8 C9 O9 B1 -162.54(8) .
C9A C9 O9 B1 16.28(12) .
O1 B1 O9 C9 -31.04(12) .
O19 B1 O9 C9 -149.91(7) .
O11 B1 O9 C9 87.61(9) .
C2 C3 S3 C1C 0.36(9) .
C3A C3 S3 C1C 178.85(7) .
C3 S3 C1C C2C 174.52(7) .
S3 C1C C2C C3C -177.16(7) .
C8 C7 S7 C4C 6.06(9) .
C6A C7 S7 C4C -172.49(7) .
C7 S7 C4C C5C 73.88(8) .
S7 C4C C5C C6C 66.54(11) .
O1 B1 O11 C11 -151.49(7) .
O19 B1 O11 C11 -32.59(12) .
O9 B1 O11 C11 85.96(9) .
B1 O11 C11 C12 -162.97(8) .
B1 O11 C11 C19A 16.26(12) .
O11 C11 C12 C13 179.16(8) .
C19A C11 C12 C13 -0.07(14) .
C11 C12 C13 C13A 1.83(14) .
C11 C12 C13 S13 -177.16(7) .
C12 C13 C13A C14 176.70(9) .
S13 C13 C13A C14 -4.24(13) .
C12 C13 C13A C19B -1.71(14) .
S13 C13 C13A C19B 177.35(7) .
C19B C13A C14 C15 -0.82(14) .
C13 C13A C14 C15 -179.23(9) .
C13A C14 C15 C16 0.32(16) .
C14 C15 C16 C16A -0.02(16) .
C15 C16 C16A C19B 0.25(15) .
C15 C16 C16A C17 179.12(9) .
C16 C16A C17 C18 -177.86(9) .
C19B C16A C17 C18 1.02(14) .
C16 C16A C17 S17 3.25(12) .
C19B C16A C17 S17 -177.88(7) .
C16A C17 C18 C19 -1.23(14) .
S17 C17 C18 C19 177.59(7) .
C17 C18 C19 O19 -179.57(8) .
C17 C18 C19 C19A 0.42(14) .
O11 C11 C19A C19 1.97(13) .
C12 C11 C19A C19 -178.81(8) .
O11 C11 C19A C19B 179.00(8) .
C12 C11 C19A C19B -1.78(14) .
O19 C19 C19A C11 -2.37(13) .
C18 C19 C19A C11 177.64(8) .
O19 C19 C19A C19B -179.41(8) .
C18 C19 C19A C19B 0.61(13) .
C11 C19A C19B C16A -177.83(8) .
C19 C19A C19B C16A -0.80(13) .
C11 C19A C19B C13A 1.86(13) .
C19 C19A C19B C13A 178.89(8) .
C16 C16A C19B C19A 178.92(9) .
C17 C16A C19B C19A 0.00(13) .
C16 C16A C19B C13A -0.77(14) .
C17 C16A C19B C13A -179.68(8) .
C14 C13A C19B C19A -178.64(8) .
C13 C13A C19B C19A -0.14(13) .
C14 C13A C19B C16A 1.05(13) .
C13 C13A C19B C16A 179.54(8) .
C18 C19 O19 B1 164.28(8) .
C19A C19 O19 B1 -15.70(12) .
O1 B1 O19 C19 150.95(8) .
O11 B1 O19 C19 32.18(11) .
O9 B1 O19 C19 -86.41(9) .
C12 C13 S13 C11C 4.32(9) .
C13A C13 S13 C11C -174.71(7) .
C13 S13 C11C C12C 76.16(8) .
S13 C11C C12C C13C 70.42(10) .
C18 C17 S17 C14C 1.73(9) .
C16A C17 S17 C14C -179.40(7) .
C17 S17 C14C C15C 175.41(7) .
S17 C14C C15C C16C -175.76(7) .
O21 B2 O21 C21 147.32(8) 2_655
O29 B2 O21 C21 -89.91(8) 2_655
O29 B2 O21 C21 28.56(11) .
B2 O21 C21 C22 164.02(7) .
B2 O21 C21 C29A -16.11(12) .
O21 C21 C22 C23 176.91(8) .
C29A C21 C22 C23 -2.97(14) .
C21 C22 C23 C23A 0.37(14) .
C21 C22 C23 S23 179.72(7) .
C22 C23 C23A C24 -176.56(9) .
S23 C23 C23A C24 4.05(12) .
C22 C23 C23A C29B 1.90(13) .
S23 C23 C23A C29B -177.49(7) .
C29B C23A C24 C25 1.43(14) .
C23 C23A C24 C25 179.89(9) .
C23A C24 C25 C26 -0.36(15) .
C24 C25 C26 C26A -0.20(15) .
C25 C26 C26A C29B -0.32(14) .
C25 C26 C26A C27 -178.38(9) .
C26 C26A C27 C28 175.83(9) .
C29B C26A C27 C28 -2.24(13) .
C26 C26A C27 S27 -3.96(12) .
C29B C26A C27 S27 177.97(7) .
C26A C27 C28 C29 1.64(14) .
S27 C27 C28 C29 -178.59(7) .
C27 C28 C29 O29 -179.99(8) .
C27 C28 C29 C29A 0.57(14) .
O29 C29 C29A C21 1.95(13) .
C28 C29 C29A C21 -178.62(8) .
O29 C29 C29A C29B 178.44(8) .
C28 C29 C29A C29B -2.13(13) .
O21 C21 C29A C29 -0.13(13) .
C22 C21 C29A C29 179.74(8) .
O21 C21 C29A C29B -176.62(8) .
C22 C21 C29A C29B 3.25(13) .
C24 C23A C29B C29A 176.94(8) .
C23 C23A C29B C29A -1.59(13) .
C24 C23A C29B C26A -1.94(13) .
C23 C23A C29B C26A 179.53(8) .
C29 C29A C29B C23A -177.42(8) .
C21 C29A C29B C23A -0.93(13) .
C29 C29A C29B C26A 1.47(13) .
C21 C29A C29B C26A 177.96(8) .
C26 C26A C29B C23A 1.40(13) .
C27 C26A C29B C23A 179.56(8) .
C26 C26A C29B C29A -177.48(8) .
C27 C26A C29B C29A 0.68(13) .
C28 C29 O29 B2 -166.96(8) .
C29A C29 O29 B2 12.48(13) .
O21 B2 O29 C29 -146.89(7) 2_655
O21 B2 O29 C29 -26.92(12) .
O29 B2 O29 C29 91.03(7) 2_655
C22 C23 S23 C21C 2.04(9) .
C23A C23 S23 C21C -178.59(7) .
C23 S23 C21C C22C 171.79(7) .
S23 C21C C22C C23C -174.08(7) .
C28 C27 S27 C24C 15.50(9) .
C26A C27 S27 C24C -164.72(7) .
C27 S27 C24C C25C 71.96(8) .
S27 C24C C25C C26C 171.24(7) .
