#------------------------------------------------------------------------------
#$Date: 2024-11-04 13:17:28 +0200 (Mon, 04 Nov 2024) $
#$Revision: 295754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573016.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_1573016
loop_
_publ_author_name
'Anitha, Mandala'
'Chin, To-Jen'
'Liu, Guan-Cheng'
'Hsieh, Chi-Tien'
'Wang, Kuan-Hua'
'Li, Shu-Li'
'Cheng, Mu-Jeng'
'Farrell, Jeffrey M.'
_publ_section_title
;
 Metal-free alkyne annulation enabling π-extension of boron-doped
 polycyclic aromatic hydrocarbons.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              16210
_journal_page_last               16215
_journal_paper_doi               10.1039/d4sc03781b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C38 H22 B2 S2'
_chemical_formula_weight         564.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-03-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.4677(12)
_cell_angle_beta                 98.9712(13)
_cell_angle_gamma                104.1357(12)
_cell_formula_units_Z            3
_cell_length_a                   9.3575(2)
_cell_length_b                   12.6004(3)
_cell_length_c                   17.5852(5)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      2.58
_cell_volume                     1961.32(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37325
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.448
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'I-mu-S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     1073
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0653P)²+0.5866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6314
_reflns_number_total             7622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03781b2.cif
_cod_data_source_block           ic22268
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1961.32(8)
_cod_database_code               1573016
_shelx_shelxl_version_number     2019/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_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_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 0.44653(8) 0.80609(5) 0.99161(3) 0.02558(18) Uani 0.873(2) 1 d D U P A 1
C31 C 0.4471(9) 0.7093(4) 0.9156(5) 0.0210(6) Uani 0.873(2) 1 d D U P A 1
H31 H 0.379795 0.637162 0.903764 0.025 Uiso 0.873(2) 1 calc R U P A 1
C32 C 0.5556(8) 0.7471(4) 0.8737(4) 0.0161(5) Uani 0.873(2) 1 d D U P A 1
C33 C 0.6385(6) 0.8586(4) 0.9048(3) 0.0193(5) Uani 0.873(2) 1 d D U P A 1
H33 H 0.718561 0.898077 0.883170 0.023 Uiso 0.873(2) 1 calc R U P A 1
C34 C 0.5946(9) 0.9029(6) 0.9667(4) 0.0259(9) Uani 0.873(2) 1 d D U P A 1
H34 H 0.637468 0.976381 0.993539 0.031 Uiso 0.873(2) 1 calc R U P A 1
S1' S 0.5882(17) 0.9083(10) 0.9769(7) 0.0298(15) Uani 0.127(2) 1 d D U P A 2
C31' C 0.647(5) 0.850(3) 0.897(2) 0.021(2) Uani 0.127(2) 1 d D U P A 2
H31' H 0.727140 0.888104 0.875315 0.026 Uiso 0.127(2) 1 calc R U P A 2
C32' C 0.563(6) 0.742(3) 0.870(3) 0.0217(19) Uani 0.127(2) 1 d D U P A 2
C33' C 0.453(6) 0.705(3) 0.915(3) 0.023(2) Uani 0.127(2) 1 d D U P A 2
H33' H 0.390152 0.631488 0.906480 0.028 Uiso 0.127(2) 1 calc R U P A 2
C34' C 0.446(2) 0.7868(14) 0.9724(12) 0.0244(19) Uani 0.127(2) 1 d D U P A 2
H34' H 0.373760 0.778267 1.005267 0.029 Uiso 0.127(2) 1 calc R U P A 2
S2 S 0.03743(8) -0.12491(6) 0.04933(4) 0.02119(19) Uani 0.799(2) 1 d D U P B 1
C35 C -0.0287(12) -0.0388(8) 0.1092(3) 0.0177(8) Uani 0.799(2) 1 d D U P B 1
H35 H -0.101082 -0.001508 0.091154 0.021 Uiso 0.799(2) 1 calc R U P B 1
C36 C 0.0362(8) -0.0299(7) 0.1877(3) 0.0137(7) Uani 0.799(2) 1 d D U P B 1
C37 C 0.1414(5) -0.0968(5) 0.1957(2) 0.0164(7) Uani 0.799(2) 1 d D U P B 1
H37 H 0.197275 -0.101572 0.244528 0.020 Uiso 0.799(2) 1 calc R U P B 1
C38 C 0.1533(6) -0.1520(4) 0.1273(2) 0.0196(8) Uani 0.799(2) 1 d D U P B 1
H38 H 0.217164 -0.199560 0.122737 0.024 Uiso 0.799(2) 1 calc R U P B 1
S2' S 0.1336(6) -0.1656(4) 0.1065(2) 0.0239(9) Uani 0.201(2) 1 d D U P B 2
C35' C 0.121(2) -0.090(2) 0.1927(10) 0.0174(17) Uani 0.201(2) 1 d D U P B 2
H35' H 0.172408 -0.095002 0.242739 0.021 Uiso 0.201(2) 1 calc R U P B 2
C36' C 0.031(4) -0.026(3) 0.1801(12) 0.0176(17) Uani 0.201(2) 1 d D U P B 2
C37' C -0.028(5) -0.031(3) 0.1062(13) 0.0189(17) Uani 0.201(2) 1 d D U P B 2
H37' H -0.092757 0.012256 0.089266 0.023 Uiso 0.201(2) 1 calc R U P B 2
C38' C 0.0104(13) -0.1017(10) 0.0580(7) 0.0180(16) Uani 0.201(2) 1 d D U P B 2
H38' H -0.025128 -0.116109 0.003246 0.022 Uiso 0.201(2) 1 calc R U P B 2
B1 B 0.45918(19) 0.54665(14) 0.67711(10) 0.0166(3) Uani 1 1 d . . . . .
B2 B 0.12438(19) 0.18341(14) 0.37457(10) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.44862(16) 0.62323(12) 0.74861(9) 0.0177(3) Uani 1 1 d . . . . .
H1 H 0.353859 0.633531 0.755320 0.021 Uiso 1 1 calc R U . . .
C2 C 0.57383(17) 0.67699(12) 0.80292(9) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.72506(16) 0.66741(12) 0.79420(9) 0.0154(3) Uani 1 1 d . . . . .
C4 C 0.85017(16) 0.71961(12) 0.85333(9) 0.0173(3) Uani 1 1 d . . . . .
H4 H 0.835186 0.757243 0.900135 0.021 Uiso 1 1 calc R U . . .
C5 C 0.99440(17) 0.71791(12) 0.84553(9) 0.0194(3) Uani 1 1 d . . . . .
H5 H 1.077001 0.754120 0.886386 0.023 Uiso 1 1 calc R U . . .
C6 C 1.01739(17) 0.66288(12) 0.77754(9) 0.0188(3) Uani 1 1 d . . . . .
H6 H 1.116395 0.664215 0.770498 0.023 Uiso 1 1 calc R U . . .
C7 C 0.89570(17) 0.60607(12) 0.72006(9) 0.0173(3) Uani 1 1 d . . . . .
H7 H 0.912686 0.566916 0.674389 0.021 Uiso 1 1 calc R U . . .
C8 C 0.74779(16) 0.60443(12) 0.72706(9) 0.0149(3) Uani 1 1 d . . . . .
C9 C 0.61749(16) 0.53835(12) 0.66854(9) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.62841(16) 0.46293(12) 0.60952(9) 0.0163(3) Uani 1 1 d . . . . .
H10 H 0.725470 0.455336 0.605140 0.020 Uiso 1 1 calc R U . . .
C11 C 0.50080(16) 0.39318(12) 0.55269(9) 0.0153(3) Uani 1 1 d . . . . .
C12 C 0.52466(16) 0.31735(12) 0.49568(9) 0.0177(3) Uani 1 1 d . . . . .
H12 H 0.623717 0.311420 0.494906 0.021 Uiso 1 1 calc R U . . .
C13 C 0.40533(17) 0.24947(12) 0.43930(9) 0.0174(3) Uani 1 1 d . . . . .
H13 H 0.425338 0.198204 0.401176 0.021 Uiso 1 1 calc R U . . .
C14 C 0.25854(16) 0.25500(12) 0.43756(9) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.23166(16) 0.33141(12) 0.49618(9) 0.0145(3) Uani 1 1 d . . . . .
C16 C 0.35140(16) 0.40041(12) 0.55439(9) 0.0147(3) Uani 1 1 d . . . . .
C17 C 0.32427(16) 0.47584(12) 0.61409(9) 0.0150(3) Uani 1 1 d . . . . .
C18 C 0.17662(17) 0.47979(12) 0.61262(9) 0.0172(3) Uani 1 1 d . . . . .
H18 H 0.155788 0.528859 0.651920 0.021 Uiso 1 1 calc R U . . .
C19 C 0.05787(16) 0.41389(12) 0.55518(9) 0.0174(3) Uani 1 1 d . . . . .
H19 H -0.041133 0.419900 0.556041 0.021 Uiso 1 1 calc R U . . .
C20 C 0.08177(16) 0.33970(12) 0.49679(9) 0.0149(3) Uani 1 1 d . . . . .
C21 C -0.04515(16) 0.27282(12) 0.43828(9) 0.0160(3) Uani 1 1 d . . . . .
H21 H -0.141983 0.281722 0.441727 0.019 Uiso 1 1 calc R U . . .
C22 C -0.03342(16) 0.19816(12) 0.37881(9) 0.0151(3) Uani 1 1 d . . . . .
C23 C -0.16258(16) 0.13139(12) 0.31920(9) 0.0154(3) Uani 1 1 d . . . . .
C24 C -0.30875(17) 0.14018(13) 0.31917(9) 0.0199(3) Uani 1 1 d . . . . .
H24 H -0.324889 0.192975 0.357634 0.024 Uiso 1 1 calc R U . . .
C25 C -0.43089(17) 0.07443(14) 0.26490(10) 0.0224(3) Uani 1 1 d . . . . .
H25 H -0.528359 0.084035 0.265347 0.027 Uiso 1 1 calc R U . . .
C26 C -0.40974(17) -0.00553(13) 0.20990(9) 0.0210(3) Uani 1 1 d . . . . .
H26 H -0.493148 -0.053043 0.173779 0.025 Uiso 1 1 calc R U . . .
C27 C -0.26637(17) -0.01546(12) 0.20809(9) 0.0175(3) Uani 1 1 d . . . . .
H27 H -0.253065 -0.070860 0.170567 0.021 Uiso 1 1 calc R U . . .
C28 C -0.13959(16) 0.05367(12) 0.25994(9) 0.0154(3) Uani 1 1 d . . . . .
C29 C 0.01314(16) 0.04422(12) 0.25315(9) 0.0153(3) Uani 1 1 d . . . . .
C30 C 0.13656(16) 0.10193(12) 0.30676(9) 0.0174(3) Uani 1 1 d . . . . .
H30 H 0.231909 0.091198 0.301795 0.021 Uiso 1 1 calc R U . . .
S3 S 0.2232(2) 0.43945(14) 0.98958(9) 0.0250(3) Uani 0.565(2) 1 d D U P C 1
C54 C 0.2904(17) 0.3661(14) 0.9243(7) 0.0210(11) Uani 0.565(2) 1 d D U P C 1
H54 H 0.357875 0.323123 0.938513 0.025 Uiso 0.565(2) 1 calc R U P C 1
C55 C 0.237(2) 0.3747(17) 0.8479(6) 0.0164(10) Uani 0.565(2) 1 d D U P C 1
C56 C 0.137(2) 0.4428(14) 0.8443(5) 0.0182(11) Uani 0.565(2) 1 d D U P C 1
H56 H 0.088091 0.457845 0.796810 0.022 Uiso 0.565(2) 1 calc R U P C 1
C57 C 0.1175(9) 0.4848(6) 0.9162(3) 0.0187(10) Uani 0.565(2) 1 d D U P C 1
H57 H 0.054754 0.532170 0.924726 0.022 Uiso 0.565(2) 1 calc R U P C 1
S3' S 0.1202(3) 0.4884(2) 0.93896(10) 0.0270(4) Uani 0.435(2) 1 d D U P C 2
C54' C 0.140(3) 0.4378(19) 0.8491(6) 0.0189(14) Uani 0.435(2) 1 d D U P C 2
H54' H 0.088352 0.452855 0.802311 0.023 Uiso 0.435(2) 1 calc R U P C 2
C55' C 0.240(3) 0.372(2) 0.8503(8) 0.0171(13) Uani 0.435(2) 1 d D U P C 2
C56' C 0.301(2) 0.3640(18) 0.9277(9) 0.0219(14) Uani 0.435(2) 1 d D U P C 2
H56' H 0.373900 0.324318 0.940349 0.026 Uiso 0.435(2) 1 calc R U P C 2
C57' C 0.2445(10) 0.4203(7) 0.9827(5) 0.0223(13) Uani 0.435(2) 1 d D U P C 2
H57' H 0.269946 0.421658 1.037347 0.027 Uiso 0.435(2) 1 calc R U P C 2
B3 B 0.16032(18) 0.18389(13) 0.65064(10) 0.0159(3) Uani 1 1 d . . . . .
C39 C 0.14383(16) 0.25895(12) 0.72095(9) 0.0169(3) Uani 1 1 d . . . . .
H39 H 0.047784 0.268676 0.725403 0.020 Uiso 1 1 calc R U . . .
C40 C 0.26496(16) 0.31239(12) 0.77759(9) 0.0159(3) Uani 1 1 d . . . . .
C41 C 0.41956(16) 0.31079(12) 0.76926(9) 0.0158(3) Uani 1 1 d . . . . .
C42 C 0.54350(17) 0.38114(12) 0.82225(9) 0.0182(3) Uani 1 1 d . . . . .
H42 H 0.526482 0.428444 0.863936 0.022 Uiso 1 1 calc R U . . .
C43 C 0.68981(17) 0.38360(13) 0.81554(9) 0.0200(3) Uani 1 1 d . . . . .
H43 H 0.771624 0.431225 0.852586 0.024 Uiso 1 1 calc R U . . .
C44 C 0.71577(16) 0.31582(12) 0.75419(9) 0.0190(3) Uani 1 1 d . . . . .
H44 H 0.815682 0.316978 0.749042 0.023 Uiso 1 1 calc R U . . .
C45 C 0.59616(17) 0.24669(12) 0.70063(9) 0.0180(3) Uani 1 1 d . . . . .
H45 H 0.615569 0.200884 0.658873 0.022 Uiso 1 1 calc R U . . .
C46 C 0.44707(16) 0.24218(12) 0.70610(9) 0.0152(3) Uani 1 1 d . . . . .
C47 C 0.31931(16) 0.17190(12) 0.64741(9) 0.0149(3) Uani 1 1 d . . . . .
C48 C 0.33355(16) 0.09317(12) 0.59138(9) 0.0159(3) Uani 1 1 d . . . . .
H48 H 0.430483 0.082614 0.590719 0.019 Uiso 1 1 calc R U . . .
C49 C 0.20856(16) 0.02448(12) 0.53259(9) 0.0153(3) Uani 1 1 d . . . . .
C50 C 0.23481(16) -0.05319(12) 0.47772(9) 0.0172(3) Uani 1 1 d . . . . .
H50 H 0.333624 -0.061228 0.479860 0.021 Uiso 1 1 calc R U . . .
C51 C 0.11824(16) -0.11984(12) 0.41932(9) 0.0166(3) Uani 1 1 d . . . . .
H51 H 0.140205 -0.171713 0.382408 0.020 Uiso 1 1 calc R U . . .
C52 C -0.02857(16) -0.11243(12) 0.41372(9) 0.0150(3) Uani 1 1 d . . . . .
C53 C -0.05850(16) -0.03444(11) 0.47024(8) 0.0145(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
C31 S1 C34 91.4(2) . . ?
C32 C31 S1 112.47(18) . . ?
C31 C32 C33 111.13(19) . . ?
C31 C32 C2 121.7(3) . . ?
C33 C32 C2 127.2(3) . . ?
C34 C33 C32 114.6(4) . . ?
C33 C34 S1 110.4(4) . . ?
C31' S1' C34' 91.2(13) . . ?
C32' C31' S1' 112.1(14) . . ?
C31' C32' C2 126(2) . . ?
C31' C32' C33' 112.4(10) . . ?
C2 C32' C33' 122(3) . . ?
C34' C33' C32' 113.1(10) . . ?
C33' C34' S1' 111.1(14) . . ?
C35 S2 C38 92.1(3) . . ?
C36 C35 S2 112.2(3) . . ?
C35 C36 C37 110.2(3) . . ?
C35 C36 C29 125.8(4) . . ?
C37 C36 C29 123.7(3) . . ?
C38 C37 C36 114.0(4) . . ?
C37 C38 S2 111.4(4) . . ?
C35' S2' C38' 87.9(9) . . ?
C36' C35' S2' 111.5(14) . . ?
C35' C36' C37' 114.4(13) . . ?
C35' C36' C29 115.2(13) . . ?
C37' C36' C29 130.4(16) . . ?
C38' C37' C36' 114.6(13) . . ?
C37' C38' S2' 111.7(14) . . ?
C1 B1 C9 116.52(13) . . ?
C1 B1 C17 125.49(14) . . ?
C9 B1 C17 117.98(13) . . ?
C30 B2 C22 116.98(13) . . ?
C30 B2 C14 124.96(14) . . ?
C22 B2 C14 118.02(13) . . ?
C2 C1 B1 120.71(14) . . ?
C1 C2 C32' 121(3) . . ?
C1 C2 C3 122.09(13) . . ?
C32' C2 C3 117(3) . . ?
C1 C2 C32 118.3(3) . . ?
C3 C2 C32 119.6(3) . . ?
C4 C3 C8 118.30(13) . . ?
C4 C3 C2 120.31(13) . . ?
C8 C3 C2 121.38(13) . . ?
C5 C4 C3 122.06(14) . . ?
C4 C5 C6 119.41(14) . . ?
C7 C6 C5 119.74(14) . . ?
C6 C7 C8 122.06(14) . . ?
C7 C8 C3 118.15(13) . . ?
C7 C8 C9 122.26(13) . . ?
C3 C8 C9 119.57(13) . . ?
C10 C9 C8 122.86(13) . . ?
C10 C9 B1 117.53(13) . . ?
C8 C9 B1 119.42(13) . . ?
C9 C10 C11 124.08(14) . . ?
C12 C11 C16 119.19(13) . . ?
C12 C11 C10 119.24(13) . . ?
C16 C11 C10 121.57(13) . . ?
C11 C12 C13 121.15(14) . . ?
C14 C13 C12 121.80(14) . . ?
C13 C14 C15 117.84(13) . . ?
C13 C14 B2 123.13(14) . . ?
C15 C14 B2 119.03(13) . . ?
C16 C15 C14 121.15(13) . . ?
C16 C15 C20 119.09(13) . . ?
C14 C15 C20 119.76(13) . . ?
C15 C16 C11 118.85(13) . . ?
C15 C16 C17 121.22(13) . . ?
C11 C16 C17 119.94(13) . . ?
C18 C17 C16 117.43(13) . . ?
C18 C17 B1 123.85(13) . . ?
C16 C17 B1 118.70(13) . . ?
C17 C18 C19 122.14(14) . . ?
C20 C19 C18 121.33(13) . . ?
C19 C20 C15 118.78(13) . . ?
C19 C20 C21 119.41(13) . . ?
C15 C20 C21 121.81(13) . . ?
C22 C21 C20 123.87(13) . . ?
C21 C22 C23 123.55(13) . . ?
C21 C22 B2 117.50(13) . . ?
C23 C22 B2 118.95(13) . . ?
C24 C23 C28 118.25(13) . . ?
C24 C23 C22 122.26(13) . . ?
C28 C23 C22 119.49(13) . . ?
C25 C24 C23 122.23(14) . . ?
C24 C25 C26 119.53(14) . . ?
C27 C26 C25 119.48(14) . . ?
C26 C27 C28 122.20(14) . . ?
C27 C28 C23 118.12(13) . . ?
C27 C28 C29 120.40(13) . . ?
C23 C28 C29 121.48(13) . . ?
C30 C29 C36 117.3(3) . . ?
C30 C29 C28 121.86(13) . . ?
C36 C29 C28 120.8(3) . . ?
C30 C29 C36' 119.7(12) . . ?
C28 C29 C36' 118.2(11) . . ?
C29 C30 B2 121.02(14) . . ?
C54 S3 C57 91.8(5) . . ?
C55 C54 S3 113.2(5) . . ?
C54 C55 C56 111.0(5) . . ?
C54 C55 C40 125.9(10) . . ?
C56 C55 C40 122.8(9) . . ?
C57 C56 C55 113.3(6) . . ?
C56 C57 S3 110.7(6) . . ?
C54' S3' C57' 91.3(6) . . ?
C55' C54' S3' 113.4(7) . . ?
C54' C55' C56' 111.4(6) . . ?
C54' C55' C40 122.1(12) . . ?
C56' C55' C40 126.3(12) . . ?
C57' C56' C55' 112.6(7) . . ?
C56' C57' S3' 111.3(8) . . ?
C39 B3 C47 116.70(13) . . ?
C39 B3 C52 125.01(14) . 2_556 ?
C47 B3 C52 118.10(13) . 2_556 ?
C40 C39 B3 120.86(14) . . ?
C39 C40 C55 117.5(8) . . ?
C39 C40 C41 121.80(13) . . ?
C55 C40 C41 120.7(8) . . ?
C39 C40 C55' 118.7(11) . . ?
C41 C40 C55' 119.5(10) . . ?
C42 C41 C46 118.29(13) . . ?
C42 C41 C40 120.28(13) . . ?
C46 C41 C40 121.38(13) . . ?
C43 C42 C41 121.99(14) . . ?
C42 C43 C44 119.39(14) . . ?
C45 C44 C43 119.94(14) . . ?
C44 C45 C46 121.91(14) . . ?
C45 C46 C41 118.46(13) . . ?
C45 C46 C47 122.10(14) . . ?
C41 C46 C47 119.40(13) . . ?
C48 C47 C46 123.19(13) . . ?
C48 C47 B3 117.70(13) . . ?
C46 C47 B3 119.07(13) . . ?
C47 C48 C49 123.60(14) . . ?
C50 C49 C53 118.97(13) . 2_556 ?
C50 C49 C48 119.23(13) . . ?
C53 C49 C48 121.81(13) 2_556 . ?
C49 C50 C51 121.16(14) . . ?
C52 C51 C50 121.97(14) . . ?
C51 C52 C53 117.81(13) . . ?
C51 C52 B3 123.47(14) . 2_556 ?
C53 C52 B3 118.72(13) . 2_556 ?
C53 C53 C52 121.07(17) 2_556 . ?
C53 C53 C49 119.01(17) 2_556 2_556 ?
C52 C53 C49 119.92(13) . 2_556 ?
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 C31 1.706(4) . ?
S1 C34 1.756(6) . ?
C31 C32 1.370(3) . ?
C32 C33 1.427(3) . ?
C32 C2 1.500(3) . ?
C33 C34 1.334(5) . ?
S1' C31' 1.729(12) . ?
S1' C34' 1.751(12) . ?
C31' C32' 1.383(12) . ?
C32' C2 1.392(18) . ?
C32' C33' 1.417(12) . ?
C33' C34' 1.379(12) . ?
S2 C35 1.715(6) . ?
S2 C38 1.730(4) . ?
C35 C36 1.399(6) . ?
C36 C37 1.445(6) . ?
C36 C29 1.476(7) . ?
C37 C38 1.353(5) . ?
S2' C35' 1.732(14) . ?
S2' C38' 1.734(11) . ?
C35' C36' 1.32(2) . ?
C36' C37' 1.32(2) . ?
C36' C29 1.53(3) . ?
C37' C38' 1.31(2) . ?
B1 C1 1.528(2) . ?
B1 C9 1.539(2) . ?
B1 C17 1.552(2) . ?
B2 C30 1.521(2) . ?
B2 C22 1.545(2) . ?
B2 C14 1.551(2) . ?
C1 C2 1.364(2) . ?
C2 C3 1.479(2) . ?
C3 C4 1.405(2) . ?
C3 C8 1.421(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.387(2) . ?
C6 C7 1.382(2) . ?
C7 C8 1.404(2) . ?
C8 C9 1.469(2) . ?
C9 C10 1.360(2) . ?
C10 C11 1.454(2) . ?
C11 C12 1.388(2) . ?
C11 C16 1.428(2) . ?
C12 C13 1.399(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.424(2) . ?
C15 C16 1.423(2) . ?
C15 C20 1.433(2) . ?
C16 C17 1.431(2) . ?
C17 C18 1.391(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.391(2) . ?
C20 C21 1.454(2) . ?
C21 C22 1.362(2) . ?
C22 C23 1.475(2) . ?
C23 C24 1.399(2) . ?
C23 C28 1.426(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.388(2) . ?
C26 C27 1.382(2) . ?
C27 C28 1.406(2) . ?
C28 C29 1.485(2) . ?
C29 C30 1.359(2) . ?
S3 C54 1.684(8) . ?
S3 C57 1.736(6) . ?
C54 C55 1.383(7) . ?
C55 C56 1.418(7) . ?
C55 C40 1.481(8) . ?
C56 C57 1.371(8) . ?
S3' C54' 1.692(9) . ?
S3' C57' 1.743(8) . ?
C54' C55' 1.390(9) . ?
C55' C56' 1.417(9) . ?
C55' C40 1.490(9) . ?
C56' C57' 1.384(10) . ?
B3 C39 1.521(2) . ?
B3 C47 1.541(2) . ?
B3 C52 1.551(2) 2_556 ?
C39 C40 1.362(2) . ?
C40 C41 1.481(2) . ?
C41 C42 1.405(2) . ?
C41 C46 1.424(2) . ?
C42 C43 1.386(2) . ?
C43 C44 1.389(2) . ?
C44 C45 1.382(2) . ?
C45 C46 1.401(2) . ?
C46 C47 1.473(2) . ?
C47 C48 1.363(2) . ?
C48 C49 1.454(2) . ?
C49 C50 1.388(2) . ?
C49 C53 1.434(2) 2_556 ?
C50 C51 1.400(2) . ?
C51 C52 1.389(2) . ?
C52 C53 1.426(2) . ?
C53 C53 1.422(3) 2_556 ?
