# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a-P
_database_code_depnum_ccdc_archive 'CCDC 2126038'
loop_
_audit_author_name
_audit_author_address
'Sonja Fuchs'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2u (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H32 B P S'
_chemical_formula_sum            'C37 H32 B P S'
_chemical_formula_weight         550.46

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   20.883(11)
_cell_length_b                   8.704(4)
_cell_length_c                   19.093(7)
_cell_angle_alpha                90
_cell_angle_beta                 123.59(3)
_cell_angle_gamma                90
_cell_volume                     2891(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6061
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.56


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 -1.00 0.00 0.0730
3.00 1.00 0.00 0.0530
-1.00 1.00 -2.00 0.0740
1.00 -1.00 2.00 0.0540
-3.00 -3.00 1.00 0.0910
3.00 3.00 -1.00 0.0250
-3.00 0.00 2.00 0.0750
3.00 0.00 -2.00 0.1010
2.00 -2.00 -5.00 0.1100
-2.00 2.00 5.00 0.0600
2.00 -1.00 -1.00 0.1030
-2.00 1.00 1.00 0.0800
1.00 3.00 2.00 0.0410
-1.00 0.00 -1.00 0.0790
1.00 0.00 1.00 0.0480

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            24459
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         26.928
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6147
_reflns_number_gt                4738
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
The displacement parameters of atoms of the benzothiobackbone were restrained 
to the same value with similarity restraint SIMU. The Uii displacement 
parameters of atoms of the benzothiobackbone were restrained with ISOR keyword 
to approximate isotropic behavior.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.2699P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6147
_refine_ls_number_parameters     465
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1_1 P 0.52523(7) 0.68595(14) 0.51059(7) 0.0281(3) Uani 1 1 d . . . . .
B2_1 B 0.5627(3) 0.6235(7) 0.4368(4) 0.0342(13) Uani 1 1 d . . . . .
C3_1 C 0.5088(3) 0.5201(5) 0.5554(3) 0.0277(10) Uani 1 1 d . . . . .
C4_1 C 0.5348(3) 0.5071(6) 0.6399(3) 0.0302(11) Uani 1 1 d . . . . .
H4_1 H 0.562887 0.589408 0.677194 0.036 Uiso 1 1 calc R U . . .
C5_1 C 0.5204(3) 0.3761(6) 0.6708(3) 0.0330(11) Uani 1 1 d . . . . .
H5_1 H 0.539830 0.369752 0.728991 0.040 Uiso 1 1 calc R U . . .
C6_1 C 0.4785(3) 0.2552(5) 0.6184(3) 0.0326(11) Uani 1 1 d . . . . .
C7_1 C 0.4496(3) 0.2711(6) 0.5322(3) 0.0320(11) Uani 1 1 d . . . . .
H7_1 H 0.418606 0.191666 0.494286 0.038 Uiso 1 1 calc R U . . .
C8_1 C 0.4654(3) 0.3993(6) 0.5017(3) 0.0314(11) Uani 1 1 d . . . . .
H8_1 H 0.446530 0.405423 0.443629 0.038 Uiso 1 1 calc R U . . .
C9_1 C 0.4638(3) 0.1126(6) 0.6516(4) 0.0426(13) Uani 1 1 d . . . . .
H9A_1 H 0.429220 0.044487 0.604679 0.064 Uiso 1 1 calc R U . . .
H9B_1 H 0.439978 0.140616 0.681961 0.064 Uiso 1 1 calc R U . . .
H9C_1 H 0.512554 0.059705 0.689931 0.064 Uiso 1 1 calc R U . . .
C10_1 C 0.5973(3) 0.8002(6) 0.5978(3) 0.0295(10) Uani 1 1 d . . . . .
C11_1 C 0.6663(3) 0.7348(6) 0.6605(3) 0.0306(11) Uani 1 1 d . . . . .
H11_1 H 0.674621 0.627854 0.659124 0.037 Uiso 1 1 calc R U . . .
C12_1 C 0.7230(3) 0.8240(6) 0.7246(3) 0.0309(10) Uani 1 1 d . . . . .
H12_1 H 0.770109 0.777472 0.766664 0.037 Uiso 1 1 calc R U . . .
C13_1 C 0.7125(3) 0.9811(5) 0.7292(3) 0.0309(11) Uani 1 1 d . . . . .
C14_1 C 0.7741(3) 1.0760(6) 0.8001(3) 0.0395(12) Uani 1 1 d . . . . .
H14A_1 H 0.750864 1.145536 0.820413 0.059 Uiso 1 1 calc R U . . .
H14B_1 H 0.800742 1.136202 0.780298 0.059 Uiso 1 1 calc R U . . .
H14C_1 H 0.810937 1.008319 0.845966 0.059 Uiso 1 1 calc R U . . .
C15_1 C 0.6442(3) 1.0454(6) 0.6666(3) 0.0370(12) Uani 1 1 d . . . . .
H15_1 H 0.635936 1.152246 0.668323 0.044 Uiso 1 1 calc R U . . .
C16_1 C 0.5875(3) 0.9583(6) 0.6014(3) 0.0339(11) Uani 1 1 d . . . . .
H16_1 H 0.541249 1.006078 0.558356 0.041 Uiso 1 1 calc R U . . .
C17_1 C 0.4370(3) 0.7926(6) 0.4641(3) 0.0296(10) Uani 1 1 d . . . . .
C18_1 C 0.4177(3) 0.9079(6) 0.4043(3) 0.0317(11) Uani 1 1 d . . . . .
H18_1 H 0.452794 0.933695 0.389282 0.038 Uiso 1 1 calc R U . . .
C19_1 C 0.3488(3) 0.9841(6) 0.3670(3) 0.0353(12) Uani 1 1 d . . . . .
H19_1 H 0.337064 1.061273 0.326403 0.042 Uiso 1 1 calc R U . . .
C20_1 C 0.2960(3) 0.9513(6) 0.3872(3) 0.0351(12) Uani 1 1 d . . . . .
C21_1 C 0.3149(3) 0.8400(6) 0.4482(3) 0.0360(12) Uani 1 1 d . . . . .
H21_1 H 0.280188 0.818180 0.464339 0.043 Uiso 1 1 calc R U . . .
C22_1 C 0.3834(3) 0.7615(6) 0.4852(3) 0.0339(11) Uani 1 1 d . . . . .
H22_1 H 0.394889 0.684587 0.525871 0.041 Uiso 1 1 calc R U . . .
C23_1 C 0.2200(3) 1.0316(7) 0.3450(4) 0.0457(14) Uani 1 1 d . . . . .
H23A_1 H 0.181993 0.963281 0.343549 0.069 Uiso 1 1 calc R U . . .
H23B_1 H 0.203180 1.058993 0.287459 0.069 Uiso 1 1 calc R U . . .
H23C_1 H 0.225163 1.124970 0.376388 0.069 Uiso 1 1 calc R U . . .
C24_1 C 0.4992(3) 0.5390(6) 0.3512(3) 0.0319(11) Uani 1 1 d . . . . .
C25_1 C 0.4320(3) 0.6075(6) 0.2892(3) 0.0329(11) Uani 1 1 d . . . . .
H25_1 H 0.420224 0.707539 0.298884 0.040 Uiso 1 1 calc R U . . .
C26_1 C 0.3806(3) 0.5360(7) 0.2131(3) 0.0380(12) Uani 1 1 d . . . . .
H26_1 H 0.334687 0.587244 0.171824 0.046 Uiso 1 1 calc R U . . .
C27_1 C 0.3958(3) 0.3919(6) 0.1972(3) 0.0395(13) Uani 1 1 d . . . . .
H27_1 H 0.360911 0.344170 0.144586 0.047 Uiso 1 1 calc R U . . .
C28_1 C 0.4612(3) 0.3165(6) 0.2570(3) 0.0421(13) Uani 1 1 d . . . . .
H28_1 H 0.471666 0.215946 0.246571 0.051 Uiso 1 1 calc R U . . .
C29_1 C 0.5122(3) 0.3892(6) 0.3334(3) 0.0364(12) Uani 1 1 d . . . . .
H29_1 H 0.557213 0.336045 0.374872 0.044 Uiso 1 1 calc R U . . .
C1_2 C 0.6117(8) 0.7561(14) 0.4348(9) 0.030(3) Uani 0.557(6) 1 d . U P A 1
C2_2 C 0.5895(8) 0.8867(15) 0.3856(9) 0.035(3) Uani 0.557(6) 1 d . U P A 1
H2_2 H 0.536388 0.906596 0.346168 0.042 Uiso 0.557(6) 1 calc R U P A 1
C3_2 C 0.6459(10) 0.9931(18) 0.3934(12) 0.039(3) Uani 0.557(6) 1 d . U P A 1
H3_2 H 0.630540 1.082952 0.359559 0.047 Uiso 0.557(6) 1 calc R U P A 1
C4_2 C 0.7191(13) 0.964(3) 0.4481(10) 0.041(3) Uani 0.557(6) 1 d . U P A 1
H4_2 H 0.755985 1.033965 0.452759 0.049 Uiso 0.557(6) 1 calc R U P A 1
C5_2 C 0.7459(5) 0.8310(12) 0.5010(6) 0.038(2) Uani 0.557(6) 1 d . U P A 1
H5_2 H 0.799279 0.813982 0.540488 0.045 Uiso 0.557(6) 1 calc R U P A 1
C6_2 C 0.6913(6) 0.7274(16) 0.4928(7) 0.030(2) Uani 0.557(6) 1 d . U P A 1
C7_2 C 0.7000(7) 0.5810(15) 0.5334(7) 0.034(2) Uani 0.557(6) 1 d . U P A 1
S8_2 S 0.7803(3) 0.4853(8) 0.6107(4) 0.0388(13) Uani 0.557(6) 1 d . U P A 1
C9_2 C 0.7231(9) 0.3390(19) 0.6075(12) 0.036(3) Uani 0.557(6) 1 d . U P A 1
H9_2 H 0.742349 0.250222 0.642163 0.043 Uiso 0.557(6) 1 calc R U P A 1
C10_2 C 0.6475(8) 0.3652(15) 0.5498(9) 0.033(3) Uani 0.557(6) 1 d . U P A 1
H10_2 H 0.607899 0.295637 0.538759 0.040 Uiso 0.557(6) 1 calc R U P A 1
C11_2 C 0.6340(9) 0.5060(17) 0.5080(10) 0.031(3) Uani 0.557(6) 1 d . U P A 1
C1_3 C 0.6410(12) 0.5478(18) 0.5002(12) 0.029(3) Uani 0.443(6) 1 d . U P A 2
C2_3 C 0.6571(10) 0.411(2) 0.5410(12) 0.034(3) Uani 0.443(6) 1 d . U P A 2
H2_3 H 0.616426 0.342722 0.528275 0.040 Uiso 0.443(6) 1 calc R U P A 2
C3_3 C 0.7340(12) 0.369(2) 0.6021(15) 0.035(4) Uani 0.443(6) 1 d . U P A 2
H3_3 H 0.744553 0.271107 0.628653 0.042 Uiso 0.443(6) 1 calc R U P A 2
C4_3 C 0.791(2) 0.463(4) 0.623(2) 0.037(4) Uani 0.443(6) 1 d . U P A 2
H4_3 H 0.842180 0.434631 0.665501 0.044 Uiso 0.443(6) 1 calc R U P A 2
C5_3 C 0.7785(6) 0.6057(14) 0.5824(7) 0.033(2) Uani 0.443(6) 1 d . U P A 2
H5_3 H 0.819911 0.672070 0.595945 0.040 Uiso 0.443(6) 1 calc R U P A 2
C6_3 C 0.7052(8) 0.6445(18) 0.5239(9) 0.027(2) Uani 0.443(6) 1 d . U P A 2
C7_3 C 0.6745(8) 0.7879(15) 0.4744(8) 0.028(2) Uani 0.443(6) 1 d . U P A 2
S8_3 S 0.7222(3) 0.9473(7) 0.4708(3) 0.0362(13) Uani 0.443(6) 1 d . U P A 2
C9_3 C 0.6335(12) 1.024(2) 0.3948(15) 0.036(3) Uani 0.443(6) 1 d . U P A 2
H9_3 H 0.627833 1.121716 0.369432 0.044 Uiso 0.443(6) 1 calc R U P A 2
C10_3 C 0.5762(10) 0.9378(17) 0.3759(11) 0.033(3) Uani 0.443(6) 1 d . U P A 2
H10_3 H 0.524358 0.964847 0.334760 0.040 Uiso 0.443(6) 1 calc R U P A 2
C11_3 C 0.5977(10) 0.796(2) 0.4228(12) 0.028(3) Uani 0.443(6) 1 d . U P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1_1 C17_1 1.799(5) . ?
P1_1 C10_1 1.804(5) . ?
P1_1 C3_1 1.804(5) . ?
P1_1 B2_1 2.028(6) . ?
B2_1 C1_3 1.54(2) . ?
B2_1 C1_2 1.557(16) . ?
B2_1 C24_1 1.604(7) . ?
B2_1 C11_2 1.694(17) . ?
B2_1 C11_3 1.75(2) . ?
C3_1 C4_1 1.395(6) . ?
C3_1 C8_1 1.396(6) . ?
C4_1 C5_1 1.390(7) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.381(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.412(7) . ?
C6_1 C9_1 1.501(7) . ?
C7_1 C8_1 1.381(7) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C11_1 1.387(6) . ?
C10_1 C16_1 1.398(7) . ?
C11_1 C12_1 1.378(7) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.395(7) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C15_1 1.375(7) . ?
C13_1 C14_1 1.497(7) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C16_1 1.377(7) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.402(7) . ?
C17_1 C22_1 1.409(7) . ?
C18_1 C19_1 1.372(7) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.384(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.393(7) . ?
C20_1 C23_1 1.497(7) . ?
C21_1 C22_1 1.378(7) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 C25_1 1.374(7) . ?
C24_1 C29_1 1.411(7) . ?
C25_1 C26_1 1.388(7) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.368(8) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.369(8) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.394(7) . ?
C28_1 H28_1 0.9500 . ?
C29_1 H29_1 0.9500 . ?
C1_2 C2_2 1.381(17) . ?
C1_2 C6_2 1.420(17) . ?
C2_2 C3_2 1.44(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.31(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.43(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.394(14) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.449(16) . ?
C7_2 C11_2 1.350(17) . ?
C7_2 S8_2 1.717(13) . ?
S8_2 C9_2 1.724(16) . ?
C9_2 C10_2 1.353(19) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.403(17) . ?
C10_2 H10_2 0.9500 . ?
C1_3 C2_3 1.36(2) . ?
C1_3 C6_3 1.43(2) . ?
C2_3 C3_3 1.41(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.32(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.40(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.345(17) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.481(17) . ?
C7_3 C11_3 1.34(2) . ?
C7_3 S8_3 1.731(15) . ?
S8_3 C9_3 1.74(2) . ?
C9_3 C10_3 1.29(3) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.45(2) . ?
C10_3 H10_3 0.9500 . ?

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
C17_1 P1_1 C10_1 106.0(2) . . ?
C17_1 P1_1 C3_1 103.6(2) . . ?
C10_1 P1_1 C3_1 106.5(2) . . ?
C17_1 P1_1 B2_1 118.6(2) . . ?
C10_1 P1_1 B2_1 110.1(2) . . ?
C3_1 P1_1 B2_1 111.2(2) . . ?
C1_3 B2_1 C24_1 121.6(8) . . ?
C1_2 B2_1 C24_1 120.0(7) . . ?
C1_2 B2_1 C11_2 99.8(7) . . ?
C24_1 B2_1 C11_2 113.9(6) . . ?
C1_3 B2_1 C11_3 97.8(9) . . ?
C24_1 B2_1 C11_3 114.6(7) . . ?
C1_3 B2_1 P1_1 102.6(9) . . ?
C1_2 B2_1 P1_1 109.2(7) . . ?
C24_1 B2_1 P1_1 114.3(3) . . ?
C11_2 B2_1 P1_1 96.3(6) . . ?
C11_3 B2_1 P1_1 103.3(8) . . ?
C4_1 C3_1 C8_1 117.9(4) . . ?
C4_1 C3_1 P1_1 124.0(4) . . ?
C8_1 C3_1 P1_1 118.1(3) . . ?
C5_1 C4_1 C3_1 121.4(5) . . ?
C5_1 C4_1 H4_1 119.3 . . ?
C3_1 C4_1 H4_1 119.3 . . ?
C6_1 C5_1 C4_1 121.1(5) . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C5_1 C6_1 C7_1 117.4(4) . . ?
C5_1 C6_1 C9_1 121.3(5) . . ?
C7_1 C6_1 C9_1 121.2(4) . . ?
C8_1 C7_1 C6_1 121.6(4) . . ?
C8_1 C7_1 H7_1 119.2 . . ?
C6_1 C7_1 H7_1 119.2 . . ?
C7_1 C8_1 C3_1 120.6(4) . . ?
C7_1 C8_1 H8_1 119.7 . . ?
C3_1 C8_1 H8_1 119.7 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C11_1 C10_1 C16_1 118.2(5) . . ?
C11_1 C10_1 P1_1 120.5(4) . . ?
C16_1 C10_1 P1_1 121.2(4) . . ?
C12_1 C11_1 C10_1 120.5(5) . . ?
C12_1 C11_1 H11_1 119.8 . . ?
C10_1 C11_1 H11_1 119.8 . . ?
C11_1 C12_1 C13_1 121.4(4) . . ?
C11_1 C12_1 H12_1 119.3 . . ?
C13_1 C12_1 H12_1 119.3 . . ?
C15_1 C13_1 C12_1 117.9(4) . . ?
C15_1 C13_1 C14_1 121.4(4) . . ?
C12_1 C13_1 C14_1 120.8(4) . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C13_1 C15_1 C16_1 121.5(5) . . ?
C13_1 C15_1 H15_1 119.3 . . ?
C16_1 C15_1 H15_1 119.3 . . ?
C15_1 C16_1 C10_1 120.7(5) . . ?
C15_1 C16_1 H16_1 119.7 . . ?
C10_1 C16_1 H16_1 119.7 . . ?
C18_1 C17_1 C22_1 117.0(4) . . ?
C18_1 C17_1 P1_1 121.7(4) . . ?
C22_1 C17_1 P1_1 121.2(4) . . ?
C19_1 C18_1 C17_1 121.0(5) . . ?
C19_1 C18_1 H18_1 119.5 . . ?
C17_1 C18_1 H18_1 119.5 . . ?
C18_1 C19_1 C20_1 121.6(5) . . ?
C18_1 C19_1 H19_1 119.2 . . ?
C20_1 C19_1 H19_1 119.2 . . ?
C19_1 C20_1 C21_1 118.4(5) . . ?
C19_1 C20_1 C23_1 121.6(5) . . ?
C21_1 C20_1 C23_1 119.9(5) . . ?
C22_1 C21_1 C20_1 120.4(5) . . ?
C22_1 C21_1 H21_1 119.8 . . ?
C20_1 C21_1 H21_1 119.8 . . ?
C21_1 C22_1 C17_1 121.5(5) . . ?
C21_1 C22_1 H22_1 119.3 . . ?
C17_1 C22_1 H22_1 119.3 . . ?
C20_1 C23_1 H23A_1 109.5 . . ?
C20_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C20_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C25_1 C24_1 C29_1 115.7(5) . . ?
C25_1 C24_1 B2_1 123.6(4) . . ?
C29_1 C24_1 B2_1 120.6(5) . . ?
C24_1 C25_1 C26_1 122.5(5) . . ?
C24_1 C25_1 H25_1 118.8 . . ?
C26_1 C25_1 H25_1 118.8 . . ?
C27_1 C26_1 C25_1 120.2(5) . . ?
C27_1 C26_1 H26_1 119.9 . . ?
C25_1 C26_1 H26_1 119.9 . . ?
C26_1 C27_1 C28_1 120.1(5) . . ?
C26_1 C27_1 H27_1 120.0 . . ?
C28_1 C27_1 H27_1 120.0 . . ?
C27_1 C28_1 C29_1 119.2(5) . . ?
C27_1 C28_1 H28_1 120.4 . . ?
C29_1 C28_1 H28_1 120.4 . . ?
C28_1 C29_1 C24_1 122.3(5) . . ?
C28_1 C29_1 H29_1 118.8 . . ?
C24_1 C29_1 H29_1 118.8 . . ?
C2_2 C1_2 C6_2 118.9(12) . . ?
C2_2 C1_2 B2_1 130.5(11) . . ?
C6_2 C1_2 B2_1 110.6(10) . . ?
C1_2 C2_2 C3_2 120.7(12) . . ?
C1_2 C2_2 H2_2 119.6 . . ?
C3_2 C2_2 H2_2 119.6 . . ?
C4_2 C3_2 C2_2 118.8(18) . . ?
C4_2 C3_2 H3_2 120.6 . . ?
C2_2 C3_2 H3_2 120.6 . . ?
C3_2 C4_2 C5_2 123(2) . . ?
C3_2 C4_2 H4_2 118.3 . . ?
C5_2 C4_2 H4_2 118.3 . . ?
C6_2 C5_2 C4_2 117.8(13) . . ?
C6_2 C5_2 H5_2 121.1 . . ?
C4_2 C5_2 H5_2 121.1 . . ?
C5_2 C6_2 C1_2 120.4(13) . . ?
C5_2 C6_2 C7_2 131.0(12) . . ?
C1_2 C6_2 C7_2 108.5(10) . . ?
C11_2 C7_2 C6_2 115.6(11) . . ?
C11_2 C7_2 S8_2 113.1(10) . . ?
C6_2 C7_2 S8_2 131.3(10) . . ?
C7_2 S8_2 C9_2 90.0(7) . . ?
C10_2 C9_2 S8_2 112.2(11) . . ?
C10_2 C9_2 H9_2 123.9 . . ?
S8_2 C9_2 H9_2 123.9 . . ?
C9_2 C10_2 C11_2 112.8(12) . . ?
C9_2 C10_2 H10_2 123.6 . . ?
C11_2 C10_2 H10_2 123.6 . . ?
C7_2 C11_2 C10_2 111.9(13) . . ?
C7_2 C11_2 B2_1 105.4(10) . . ?
C10_2 C11_2 B2_1 142.7(11) . . ?
C2_3 C1_3 C6_3 116.3(16) . . ?
C2_3 C1_3 B2_1 130.0(15) . . ?
C6_3 C1_3 B2_1 113.4(11) . . ?
C1_3 C2_3 C3_3 120.5(15) . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C4_3 C3_3 C2_3 121(2) . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C3_3 C4_3 C5_3 122(3) . . ?
C3_3 C4_3 H4_3 119.2 . . ?
C5_3 C4_3 H4_3 119.2 . . ?
C6_3 C5_3 C4_3 117.4(19) . . ?
C6_3 C5_3 H5_3 121.3 . . ?
C4_3 C5_3 H5_3 121.3 . . ?
C5_3 C6_3 C1_3 123.5(15) . . ?
C5_3 C6_3 C7_3 129.3(14) . . ?
C1_3 C6_3 C7_3 107.2(12) . . ?
C11_3 C7_3 C6_3 115.5(14) . . ?
C11_3 C7_3 S8_3 114.3(12) . . ?
C6_3 C7_3 S8_3 130.2(11) . . ?
C7_3 S8_3 C9_3 88.4(10) . . ?
C10_3 C9_3 S8_3 113.9(15) . . ?
C10_3 C9_3 H9_3 123.0 . . ?
S8_3 C9_3 H9_3 123.0 . . ?
C9_3 C10_3 C11_3 114.0(15) . . ?
C9_3 C10_3 H10_3 123.0 . . ?
C11_3 C10_3 H10_3 123.0 . . ?
C7_3 C11_3 C10_3 109.5(16) . . ?
C7_3 C11_3 B2_1 105.9(12) . . ?
C10_3 C11_3 B2_1 144.5(12) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17_1 P1_1 C3_1 C4_1 -98.4(4) . . . . ?
C10_1 P1_1 C3_1 C4_1 13.2(5) . . . . ?
B2_1 P1_1 C3_1 C4_1 133.1(4) . . . . ?
C17_1 P1_1 C3_1 C8_1 79.4(4) . . . . ?
C10_1 P1_1 C3_1 C8_1 -169.0(4) . . . . ?
B2_1 P1_1 C3_1 C8_1 -49.1(4) . . . . ?
C8_1 C3_1 C4_1 C5_1 2.2(7) . . . . ?
P1_1 C3_1 C4_1 C5_1 -179.9(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.4(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.1(7) . . . . ?
C4_1 C5_1 C6_1 C9_1 179.1(5) . . . . ?
C5_1 C6_1 C7_1 C8_1 2.8(7) . . . . ?
C9_1 C6_1 C7_1 C8_1 -177.4(5) . . . . ?
C6_1 C7_1 C8_1 C3_1 -1.9(7) . . . . ?
C4_1 C3_1 C8_1 C7_1 -0.6(7) . . . . ?
P1_1 C3_1 C8_1 C7_1 -178.5(4) . . . . ?
C17_1 P1_1 C10_1 C11_1 162.4(4) . . . . ?
C3_1 P1_1 C10_1 C11_1 52.5(4) . . . . ?
B2_1 P1_1 C10_1 C11_1 -68.2(4) . . . . ?
C17_1 P1_1 C10_1 C16_1 -21.8(5) . . . . ?
C3_1 P1_1 C10_1 C16_1 -131.7(4) . . . . ?
B2_1 P1_1 C10_1 C16_1 107.7(4) . . . . ?
C16_1 C10_1 C11_1 C12_1 0.6(7) . . . . ?
P1_1 C10_1 C11_1 C12_1 176.6(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.8(7) . . . . ?
C11_1 C12_1 C13_1 C15_1 -1.2(7) . . . . ?
C11_1 C12_1 C13_1 C14_1 179.0(5) . . . . ?
C12_1 C13_1 C15_1 C16_1 0.2(7) . . . . ?
C14_1 C13_1 C15_1 C16_1 -180.0(5) . . . . ?
C13_1 C15_1 C16_1 C10_1 1.2(8) . . . . ?
C11_1 C10_1 C16_1 C15_1 -1.6(7) . . . . ?
P1_1 C10_1 C16_1 C15_1 -177.5(4) . . . . ?
C10_1 P1_1 C17_1 C18_1 85.0(4) . . . . ?
C3_1 P1_1 C17_1 C18_1 -163.0(4) . . . . ?
B2_1 P1_1 C17_1 C18_1 -39.2(5) . . . . ?
C10_1 P1_1 C17_1 C22_1 -96.2(4) . . . . ?
C3_1 P1_1 C17_1 C22_1 15.8(4) . . . . ?
B2_1 P1_1 C17_1 C22_1 139.6(4) . . . . ?
C22_1 C17_1 C18_1 C19_1 -1.3(7) . . . . ?
P1_1 C17_1 C18_1 C19_1 177.5(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 0.4(7) . . . . ?
C18_1 C19_1 C20_1 C21_1 1.3(7) . . . . ?
C18_1 C19_1 C20_1 C23_1 -178.4(5) . . . . ?
C19_1 C20_1 C21_1 C22_1 -2.1(7) . . . . ?
C23_1 C20_1 C21_1 C22_1 177.6(5) . . . . ?
C20_1 C21_1 C22_1 C17_1 1.2(7) . . . . ?
C18_1 C17_1 C22_1 C21_1 0.5(7) . . . . ?
P1_1 C17_1 C22_1 C21_1 -178.3(4) . . . . ?
C1_3 B2_1 C24_1 C25_1 -173.5(10) . . . . ?
C1_2 B2_1 C24_1 C25_1 -70.0(9) . . . . ?
C11_2 B2_1 C24_1 C25_1 172.0(7) . . . . ?
C11_3 B2_1 C24_1 C25_1 -56.4(9) . . . . ?
P1_1 B2_1 C24_1 C25_1 62.6(6) . . . . ?
C1_3 B2_1 C24_1 C29_1 2.8(11) . . . . ?
C1_2 B2_1 C24_1 C29_1 106.3(8) . . . . ?
C11_2 B2_1 C24_1 C29_1 -11.8(9) . . . . ?
C11_3 B2_1 C24_1 C29_1 119.9(8) . . . . ?
P1_1 B2_1 C24_1 C29_1 -121.1(4) . . . . ?
C29_1 C24_1 C25_1 C26_1 -1.3(7) . . . . ?
B2_1 C24_1 C25_1 C26_1 175.1(5) . . . . ?
C24_1 C25_1 C26_1 C27_1 0.0(7) . . . . ?
C25_1 C26_1 C27_1 C28_1 1.1(8) . . . . ?
C26_1 C27_1 C28_1 C29_1 -0.8(8) . . . . ?
C27_1 C28_1 C29_1 C24_1 -0.6(8) . . . . ?
C25_1 C24_1 C29_1 C28_1 1.6(7) . . . . ?
B2_1 C24_1 C29_1 C28_1 -174.9(5) . . . . ?
C24_1 B2_1 C1_2 C2_2 50.7(17) . . . . ?
C11_2 B2_1 C1_2 C2_2 175.7(15) . . . . ?
P1_1 B2_1 C1_2 C2_2 -84.0(15) . . . . ?
C24_1 B2_1 C1_2 C6_2 -127.1(9) . . . . ?
C11_2 B2_1 C1_2 C6_2 -2.1(12) . . . . ?
P1_1 B2_1 C1_2 C6_2 98.1(10) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.7(19) . . . . ?
B2_1 C1_2 C2_2 C3_2 -178.3(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 0(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 1(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.4(17) . . . . ?
C4_2 C5_2 C6_2 C7_2 176.5(13) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.3(17) . . . . ?
B2_1 C1_2 C6_2 C5_2 179.4(9) . . . . ?
C2_2 C1_2 C6_2 C7_2 -177.0(12) . . . . ?
B2_1 C1_2 C6_2 C7_2 1.1(13) . . . . ?
C5_2 C6_2 C7_2 C11_2 -177.3(12) . . . . ?
C1_2 C6_2 C7_2 C11_2 0.8(15) . . . . ?
C5_2 C6_2 C7_2 S8_2 4.0(19) . . . . ?
C1_2 C6_2 C7_2 S8_2 -177.9(10) . . . . ?
C11_2 C7_2 S8_2 C9_2 0.7(12) . . . . ?
C6_2 C7_2 S8_2 C9_2 179.5(13) . . . . ?
C7_2 S8_2 C9_2 C10_2 0.3(14) . . . . ?
S8_2 C9_2 C10_2 C11_2 -1.3(19) . . . . ?
C6_2 C7_2 C11_2 C10_2 179.5(11) . . . . ?
S8_2 C7_2 C11_2 C10_2 -1.6(15) . . . . ?
C6_2 C7_2 C11_2 B2_1 -2.1(14) . . . . ?
S8_2 C7_2 C11_2 B2_1 176.8(8) . . . . ?
C9_2 C10_2 C11_2 C7_2 1.8(18) . . . . ?
C9_2 C10_2 C11_2 B2_1 -175.6(17) . . . . ?
C1_2 B2_1 C11_2 C7_2 2.5(12) . . . . ?
C24_1 B2_1 C11_2 C7_2 131.6(9) . . . . ?
P1_1 B2_1 C11_2 C7_2 -108.3(10) . . . . ?
C1_2 B2_1 C11_2 C10_2 -180.0(19) . . . . ?
C24_1 B2_1 C11_2 C10_2 -51(2) . . . . ?
P1_1 B2_1 C11_2 C10_2 69(2) . . . . ?
C24_1 B2_1 C1_3 C2_3 -57(2) . . . . ?
C11_3 B2_1 C1_3 C2_3 177(2) . . . . ?
P1_1 B2_1 C1_3 C2_3 72(2) . . . . ?
C24_1 B2_1 C1_3 C6_3 128.5(12) . . . . ?
C11_3 B2_1 C1_3 C6_3 3.2(17) . . . . ?
P1_1 B2_1 C1_3 C6_3 -102.4(14) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1(3) . . . . ?
B2_1 C1_3 C2_3 C3_3 -175.1(18) . . . . ?
C1_3 C2_3 C3_3 C4_3 2(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -3(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 2(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1(3) . . . . ?
C4_3 C5_3 C6_3 C7_3 177(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 1(2) . . . . ?
B2_1 C1_3 C6_3 C5_3 175.6(13) . . . . ?
C2_3 C1_3 C6_3 C7_3 -178.1(16) . . . . ?
B2_1 C1_3 C6_3 C7_3 -3.1(18) . . . . ?
C5_3 C6_3 C7_3 C11_3 -177.3(15) . . . . ?
C1_3 C6_3 C7_3 C11_3 1.2(18) . . . . ?
C5_3 C6_3 C7_3 S8_3 4(2) . . . . ?
C1_3 C6_3 C7_3 S8_3 -177.3(12) . . . . ?
C11_3 C7_3 S8_3 C9_3 -0.9(14) . . . . ?
C6_3 C7_3 S8_3 C9_3 177.7(15) . . . . ?
C7_3 S8_3 C9_3 C10_3 0.0(17) . . . . ?
S8_3 C9_3 C10_3 C11_3 1(2) . . . . ?
C6_3 C7_3 C11_3 C10_3 -177.3(13) . . . . ?
S8_3 C7_3 C11_3 C10_3 1.5(18) . . . . ?
C6_3 C7_3 C11_3 B2_1 0.9(17) . . . . ?
S8_3 C7_3 C11_3 B2_1 179.6(9) . . . . ?
C9_3 C10_3 C11_3 C7_3 -1(2) . . . . ?
C9_3 C10_3 C11_3 B2_1 -178(2) . . . . ?
C1_3 B2_1 C11_3 C7_3 -2.4(15) . . . . ?
C24_1 B2_1 C11_3 C7_3 -132.4(11) . . . . ?
P1_1 B2_1 C11_3 C7_3 102.6(12) . . . . ?
C1_3 B2_1 C11_3 C10_3 175(3) . . . . ?
C24_1 B2_1 C11_3 C10_3 45(3) . . . . ?
P1_1 B2_1 C11_3 C10_3 -80(3) . . . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.054


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a-pyr
_database_code_depnum_ccdc_archive 'CCDC 2126039'
loop_
_audit_author_name
_audit_author_address
'Sonja Fuchs'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H16 B N S'
_chemical_formula_sum            'C21 H16 B N S'
_chemical_formula_weight         325.22

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.800(5)
_cell_length_b                   10.843(6)
_cell_length_c                   17.829(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.74(2)
_cell_angle_gamma                90
_cell_volume                     1676.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5269
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.78


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of 
cold nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 0.00 1.00 0.0910
-2.00 1.00 2.00 0.1450
2.00 -1.00 2.00 0.1740
0.00 1.00 1.00 0.1820
2.00 0.00 1.00 0.1120
2.00 2.00 1.00 0.1610
0.00 -1.00 0.00 0.3000
2.00 1.00 -2.00 0.1400
-2.00 -1.00 2.00 0.1190
1.00 0.00 -1.00 0.0810
-1.00 2.00 -2.00 0.1730
0.00 -1.00 2.00 0.2510
0.00 1.00 -2.00 0.1580
-1.00 0.00 2.00 0.0990
0.00 0.00 1.00 0.0910
0.00 0.00 -1.00 0.0700
0.00 -1.00 -2.00 0.1920
-1.00 0.00 -1.00 0.0790
1.00 -2.00 -1.00 0.2950
-1.00 -1.00 -2.00 0.1320
-2.00 -1.00 -2.00 0.0970

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Nonius FR-591'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CCD
_diffrn_detector_type            Apex2
_diffrn_detector_area_resol_mean 4.166
_diffrn_reflns_number            15397
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_full        25.342
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3069
_reflns_number_gt                2721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40B (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The displacement parameters of atoms of the benzothio backbone were 
restrained to the same value with similarity restraint SIMU. The Uii 
displacement parameters of atoms of the benzothio backbone were restrained 
with ISOR keyword to approximate isotropic behavior.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.3422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3069
_refine_ls_number_parameters     317
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.7099(4) 0.4293(3) 0.36382(18) 0.0189(7) Uani 1 1 d . . . . .
N1_1 N 0.4665(3) 0.5743(3) 0.32949(15) 0.0188(6) Uani 1 1 d . . . . .
C2_1 C 0.6233(4) 0.3223(3) 0.3707(2) 0.0274(8) Uani 1 1 d . . . . .
H2_1 H 0.517520 0.321117 0.348091 0.033 Uiso 1 1 calc R U . . .
C3_1 C 0.6864(5) 0.2186(4) 0.4092(2) 0.0332(9) Uani 1 1 d . . . . .
H3_1 H 0.623796 0.148271 0.412969 0.040 Uiso 1 1 calc R U . . .
C4_1 C 0.8415(4) 0.2172(3) 0.4423(2) 0.0298(8) Uani 1 1 d . . . . .
H4_1 H 0.885918 0.145491 0.467688 0.036 Uiso 1 1 calc R U . . .
C5_1 C 0.9299(4) 0.3212(4) 0.4380(2) 0.0286(8) Uani 1 1 d . . . . .
H5_1 H 1.035148 0.321774 0.461516 0.034 Uiso 1 1 calc R U . . .
C6_1 C 0.8655(4) 0.4254(3) 0.39911(19) 0.0225(7) Uani 1 1 d . . . . .
H6_1 H 0.928527 0.495811 0.396387 0.027 Uiso 1 1 calc R U . . .
C2_2 C 0.4381(4) 0.5745(4) 0.4009(2) 0.0374(10) Uani 1 1 d . . . . .
H2_2 H 0.517024 0.548644 0.440953 0.045 Uiso 1 1 calc R U . . .
C3_2 C 0.2972(5) 0.6112(4) 0.4184(2) 0.0391(10) Uani 1 1 d . . . . .
H3_2 H 0.279596 0.608499 0.469517 0.047 Uiso 1 1 calc R U . . .
C4_2 C 0.1833(4) 0.6516(3) 0.3612(2) 0.0262(8) Uani 1 1 d . . . . .
H4_2 H 0.087369 0.680288 0.372138 0.031 Uiso 1 1 calc R U . . .
C5_2 C 0.2119(4) 0.6494(3) 0.2876(2) 0.0278(8) Uani 1 1 d . . . . .
H5_2 H 0.134899 0.675660 0.246807 0.033 Uiso 1 1 calc R U . . .
C6_2 C 0.3534(4) 0.6088(3) 0.27337(19) 0.0225(7) Uani 1 1 d . . . . .
H6_2 H 0.370814 0.605326 0.222269 0.027 Uiso 1 1 calc R U . . .
B1 B 0.6392(4) 0.5462(4) 0.3134(2) 0.0182(8) Uani 1 1 d . . . . .
C1_3 C 0.642(2) 0.527(2) 0.2198(7) 0.0149(18) Uani 0.683(5) 1 d . U P A 1
C2_3 C 0.5947(12) 0.4425(11) 0.1617(5) 0.0200(18) Uani 0.683(5) 1 d . U P A 1
H2_3 H 0.534693 0.371419 0.167712 0.024 Uiso 0.683(5) 1 calc R U P A 1
C3_3 C 0.6433(8) 0.4729(7) 0.0949(4) 0.0257(14) Uani 0.683(5) 1 d . U P A 1
H3_3 H 0.621430 0.426176 0.049255 0.031 Uiso 0.683(5) 1 calc R U P A 1
S4_3 S 0.7491(4) 0.6069(3) 0.10470(13) 0.0269(7) Uani 0.683(5) 1 d . U P A 1
C5_3 C 0.730(3) 0.6232(19) 0.1999(10) 0.0177(17) Uani 0.683(5) 1 d . U P A 1
C6_3 C 0.782(2) 0.7100(17) 0.2546(6) 0.0171(16) Uani 0.683(5) 1 d . U P A 1
C7_3 C 0.8681(17) 0.8192(10) 0.2502(8) 0.028(2) Uani 0.683(5) 1 d . U P A 1
H7AB_3 H 0.901291 0.843949 0.204512 0.034 Uiso 0.683(5) 1 calc R U P A 1
C8_3 C 0.9029(7) 0.8913(5) 0.3199(4) 0.0295(13) Uani 0.683(5) 1 d . U P A 1
H8_3 H 0.962471 0.964264 0.319530 0.035 Uiso 0.683(5) 1 calc R U P A 1
C9_3 C 0.8520(7) 0.8574(6) 0.3881(4) 0.0272(13) Uani 0.683(5) 1 d . U P A 1
H9_3 H 0.874864 0.908376 0.431942 0.033 Uiso 0.683(5) 1 calc R U P A 1
C10_3 C 0.7682(9) 0.7489(6) 0.3907(5) 0.0203(16) Uani 0.683(5) 1 d . U P A 1
H10_3 H 0.734954 0.726888 0.436895 0.024 Uiso 0.683(5) 1 calc R U P A 1
C11_3 C 0.732(3) 0.6724(19) 0.3282(12) 0.017(2) Uani 0.683(5) 1 d . U P A 1
C1_4 C 0.740(6) 0.681(4) 0.322(3) 0.017(3) Uani 0.317(5) 1 d . U P A 2
C2_4 C 0.790(2) 0.7775(17) 0.3792(11) 0.019(3) Uani 0.317(5) 1 d . U P A 2
H2_4 H 0.769768 0.772817 0.429839 0.022 Uiso 0.317(5) 1 calc R U P A 2
C3_4 C 0.8660(16) 0.8732(13) 0.3539(10) 0.022(2) Uani 0.317(5) 1 d . U P A 2
H3_4 H 0.907188 0.942295 0.383294 0.027 Uiso 0.317(5) 1 calc R U P A 2
S4_4 S 0.8754(9) 0.8485(5) 0.2607(5) 0.0290(14) Uani 0.317(5) 1 d . U P A 2
C5_4 C 0.782(5) 0.713(4) 0.2661(16) 0.020(3) Uani 0.317(5) 1 d . U P A 2
C6_4 C 0.725(6) 0.616(4) 0.193(2) 0.020(3) Uani 0.317(5) 1 d . U P A 2
C7_4 C 0.754(4) 0.627(3) 0.1205(14) 0.023(3) Uani 0.317(5) 1 d . U P A 2
H7_4 H 0.814225 0.691279 0.104324 0.028 Uiso 0.317(5) 1 calc R U P A 2
C8_4 C 0.6855(14) 0.5316(13) 0.0721(7) 0.024(2) Uani 0.317(5) 1 d . U P A 2
H8_4 H 0.699147 0.530495 0.020409 0.029 Uiso 0.317(5) 1 calc R U P A 2
C9_4 C 0.5976(16) 0.4388(13) 0.0990(9) 0.021(3) Uani 0.317(5) 1 d . U P A 2
H9_4 H 0.551163 0.377407 0.064564 0.025 Uiso 0.317(5) 1 calc R U P A 2
C10_4 C 0.576(3) 0.434(3) 0.1748(13) 0.019(3) Uani 0.317(5) 1 d . U P A 2
H10_4 H 0.517791 0.368119 0.190875 0.023 Uiso 0.317(5) 1 calc R U P A 2
C11_4 C 0.641(6) 0.528(4) 0.2300(18) 0.017(3) Uani 0.317(5) 1 d . U P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.405(5) . ?
C1_1 C6_1 1.407(4) . ?
C1_1 B1 1.616(5) . ?
N1_1 C2_2 1.339(5) . ?
N1_1 C6_2 1.340(4) . ?
N1_1 B1 1.623(4) . ?
C2_1 C3_1 1.383(5) . ?
C3_1 C4_1 1.393(5) . ?
C4_1 C5_1 1.379(5) . ?
C5_1 C6_1 1.395(5) . ?
C2_2 C3_2 1.387(5) . ?
C3_2 C4_2 1.376(5) . ?
C4_2 C5_2 1.377(5) . ?
C5_2 C6_2 1.384(5) . ?
B1 C11_4 1.50(3) . ?
B1 C11_3 1.59(2) . ?
B1 C1_3 1.688(13) . ?
B1 C1_4 1.71(5) . ?
C1_3 C5_3 1.38(3) . ?
C1_3 C2_3 1.39(2) . ?
C2_3 C3_3 1.374(11) . ?
C3_3 S4_3 1.718(8) . ?
S4_3 C5_3 1.743(19) . ?
C5_3 C6_3 1.38(3) . ?
C6_3 C7_3 1.42(2) . ?
C6_3 C11_3 1.51(2) . ?
C7_3 C8_3 1.456(12) . ?
C8_3 C9_3 1.414(9) . ?
C9_3 C10_3 1.393(9) . ?
C10_3 C11_3 1.38(2) . ?
C1_4 C5_4 1.17(6) . ?
C1_4 C2_4 1.47(5) . ?
C2_4 C3_4 1.35(2) . ?
C3_4 S4_4 1.700(19) . ?
S4_4 C5_4 1.69(4) . ?
C5_4 C6_4 1.68(6) . ?
C6_4 C7_4 1.37(5) . ?
C6_4 C11_4 1.43(7) . ?
C7_4 C8_4 1.41(2) . ?
C8_4 C9_4 1.402(17) . ?
C9_4 C10_4 1.40(2) . ?
C10_4 C11_4 1.46(5) . ?

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
C2_1 C1_1 C6_1 115.9(3) . . ?
C2_1 C1_1 B1 122.2(3) . . ?
C6_1 C1_1 B1 121.8(3) . . ?
C2_2 N1_1 C6_2 118.4(3) . . ?
C2_2 N1_1 B1 120.0(3) . . ?
C6_2 N1_1 B1 121.4(3) . . ?
C3_1 C2_1 C1_1 122.4(3) . . ?
C2_1 C3_1 C4_1 120.1(3) . . ?
C5_1 C4_1 C3_1 119.3(3) . . ?
C4_1 C5_1 C6_1 120.3(3) . . ?
C5_1 C6_1 C1_1 122.0(3) . . ?
N1_1 C2_2 C3_2 122.2(3) . . ?
C4_2 C3_2 C2_2 119.5(4) . . ?
C3_2 C4_2 C5_2 118.2(3) . . ?
C4_2 C5_2 C6_2 119.7(3) . . ?
N1_1 C6_2 C5_2 122.0(3) . . ?
C11_4 B1 C1_1 112.2(19) . . ?
C11_3 B1 C1_1 116.3(8) . . ?
C11_4 B1 N1_1 111.5(19) . . ?
C11_3 B1 N1_1 106.2(9) . . ?
C1_1 B1 N1_1 109.5(3) . . ?
C11_3 B1 C1_3 100.3(11) . . ?
C1_1 B1 C1_3 112.5(8) . . ?
N1_1 B1 C1_3 111.8(8) . . ?
C11_4 B1 C1_4 96(2) . . ?
C1_1 B1 C1_4 118.5(17) . . ?
N1_1 B1 C1_4 108.2(18) . . ?
C5_3 C1_3 C2_3 114.7(13) . . ?
C5_3 C1_3 B1 105.2(14) . . ?
C2_3 C1_3 B1 139.9(14) . . ?
C3_3 C2_3 C1_3 112.9(10) . . ?
C2_3 C3_3 S4_3 111.0(7) . . ?
C3_3 S4_3 C5_3 92.6(8) . . ?
C6_3 C5_3 C1_3 117.9(18) . . ?
C6_3 C5_3 S4_3 133.2(17) . . ?
C1_3 C5_3 S4_3 108.9(13) . . ?
C5_3 C6_3 C7_3 130.4(15) . . ?
C5_3 C6_3 C11_3 108.8(18) . . ?
C7_3 C6_3 C11_3 120.8(13) . . ?
C6_3 C7_3 C8_3 116.0(12) . . ?
C9_3 C8_3 C7_3 122.9(8) . . ?
C10_3 C9_3 C8_3 119.6(6) . . ?
C11_3 C10_3 C9_3 122.1(9) . . ?
C10_3 C11_3 C6_3 118.5(15) . . ?
C10_3 C11_3 B1 133.8(13) . . ?
C6_3 C11_3 B1 107.7(15) . . ?
C5_4 C1_4 C2_4 106(4) . . ?
C5_4 C1_4 B1 114(4) . . ?
C2_4 C1_4 B1 140(3) . . ?
C3_4 C2_4 C1_4 115(2) . . ?
C2_4 C3_4 S4_4 108.3(12) . . ?
C5_4 S4_4 C3_4 88.6(11) . . ?
C1_4 C5_4 C6_4 112(4) . . ?
C1_4 C5_4 S4_4 122(3) . . ?
C6_4 C5_4 S4_4 126(3) . . ?
C7_4 C6_4 C11_4 133(4) . . ?
C7_4 C6_4 C5_4 127(4) . . ?
C11_4 C6_4 C5_4 100(4) . . ?
C6_4 C7_4 C8_4 113(3) . . ?
C9_4 C8_4 C7_4 121.3(18) . . ?
C8_4 C9_4 C10_4 122.1(16) . . ?
C9_4 C10_4 C11_4 121(2) . . ?
C6_4 C11_4 C10_4 109(3) . . ?
C6_4 C11_4 B1 117(4) . . ?
C10_4 C11_4 B1 134(3) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_1 C1_1 C2_1 C3_1 -0.5(5) . . . . ?
B1 C1_1 C2_1 C3_1 175.2(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.6(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.6(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.6(6) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.5(6) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.5(5) . . . . ?
B1 C1_1 C6_1 C5_1 -175.2(3) . . . . ?
C6_2 N1_1 C2_2 C3_2 -1.2(6) . . . . ?
B1 N1_1 C2_2 C3_2 172.7(4) . . . . ?
N1_1 C2_2 C3_2 C4_2 -1.5(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 2.5(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.9(5) . . . . ?
C2_2 N1_1 C6_2 C5_2 2.9(5) . . . . ?
B1 N1_1 C6_2 C5_2 -170.9(3) . . . . ?
C4_2 C5_2 C6_2 N1_1 -1.9(5) . . . . ?
C2_1 C1_1 B1 C11_4 -81(2) . . . . ?
C6_1 C1_1 B1 C11_4 95(2) . . . . ?
C2_1 C1_1 B1 C11_3 164.1(9) . . . . ?
C6_1 C1_1 B1 C11_3 -20.5(10) . . . . ?
C2_1 C1_1 B1 N1_1 43.8(4) . . . . ?
C6_1 C1_1 B1 N1_1 -140.8(3) . . . . ?
C2_1 C1_1 B1 C1_3 -81.1(9) . . . . ?
C6_1 C1_1 B1 C1_3 94.3(9) . . . . ?
C2_1 C1_1 B1 C1_4 168(2) . . . . ?
C6_1 C1_1 B1 C1_4 -16(2) . . . . ?
C2_2 N1_1 B1 C11_4 170(2) . . . . ?
C6_2 N1_1 B1 C11_4 -17(2) . . . . ?
C2_2 N1_1 B1 C11_3 -81.3(8) . . . . ?
C6_2 N1_1 B1 C11_3 92.4(8) . . . . ?
C2_2 N1_1 B1 C1_1 45.0(4) . . . . ?
C6_2 N1_1 B1 C1_1 -141.3(3) . . . . ?
C2_2 N1_1 B1 C1_3 170.3(9) . . . . ?
C6_2 N1_1 B1 C1_3 -16.0(9) . . . . ?
C2_2 N1_1 B1 C1_4 -85.4(17) . . . . ?
C6_2 N1_1 B1 C1_4 88.3(17) . . . . ?
C11_3 B1 C1_3 C5_3 3.3(19) . . . . ?
C1_1 B1 C1_3 C5_3 -120.9(15) . . . . ?
N1_1 B1 C1_3 C5_3 115.5(16) . . . . ?
C11_3 B1 C1_3 C2_3 178(2) . . . . ?
C1_1 B1 C1_3 C2_3 54(2) . . . . ?
N1_1 B1 C1_3 C2_3 -70(2) . . . . ?
C5_3 C1_3 C2_3 C3_3 -1(2) . . . . ?
B1 C1_3 C2_3 C3_3 -174.7(19) . . . . ?
C1_3 C2_3 C3_3 S4_3 0.0(12) . . . . ?
C2_3 C3_3 S4_3 C5_3 0.3(10) . . . . ?
C2_3 C1_3 C5_3 C6_3 -179.8(17) . . . . ?
B1 C1_3 C5_3 C6_3 -4(3) . . . . ?
C2_3 C1_3 C5_3 S4_3 1(2) . . . . ?
B1 C1_3 C5_3 S4_3 176.9(10) . . . . ?
C3_3 S4_3 C5_3 C6_3 -180(2) . . . . ?
C3_3 S4_3 C5_3 C1_3 -0.6(18) . . . . ?
C1_3 C5_3 C6_3 C7_3 -177.8(18) . . . . ?
S4_3 C5_3 C6_3 C7_3 1(4) . . . . ?
C1_3 C5_3 C6_3 C11_3 2(3) . . . . ?
S4_3 C5_3 C6_3 C11_3 -178.4(19) . . . . ?
C5_3 C6_3 C7_3 C8_3 180(2) . . . . ?
C11_3 C6_3 C7_3 C8_3 -1(2) . . . . ?
C6_3 C7_3 C8_3 C9_3 -1.3(15) . . . . ?
C7_3 C8_3 C9_3 C10_3 1.8(11) . . . . ?
C8_3 C9_3 C10_3 C11_3 -0.2(13) . . . . ?
C9_3 C10_3 C11_3 C6_3 -2(2) . . . . ?
C9_3 C10_3 C11_3 B1 -179.4(15) . . . . ?
C5_3 C6_3 C11_3 C10_3 -178.2(17) . . . . ?
C7_3 C6_3 C11_3 C10_3 2(3) . . . . ?
C5_3 C6_3 C11_3 B1 0(2) . . . . ?
C7_3 C6_3 C11_3 B1 -179.6(12) . . . . ?
C1_1 B1 C11_3 C10_3 -63(2) . . . . ?
N1_1 B1 C11_3 C10_3 59(2) . . . . ?
C1_3 B1 C11_3 C10_3 176(2) . . . . ?
C1_1 B1 C11_3 C6_3 119.5(13) . . . . ?
N1_1 B1 C11_3 C6_3 -118.5(14) . . . . ?
C1_3 B1 C11_3 C6_3 -2.0(17) . . . . ?
C11_4 B1 C1_4 C5_4 -3(5) . . . . ?
C1_1 B1 C1_4 C5_4 117(4) . . . . ?
N1_1 B1 C1_4 C5_4 -118(4) . . . . ?
C11_4 B1 C1_4 C2_4 174(5) . . . . ?
C1_1 B1 C1_4 C2_4 -66(6) . . . . ?
N1_1 B1 C1_4 C2_4 59(5) . . . . ?
C5_4 C1_4 C2_4 C3_4 0(5) . . . . ?
B1 C1_4 C2_4 C3_4 -177(4) . . . . ?
C1_4 C2_4 C3_4 S4_4 1(3) . . . . ?
C2_4 C3_4 S4_4 C5_4 -1.3(18) . . . . ?
C2_4 C1_4 C5_4 C6_4 -177(3) . . . . ?
B1 C1_4 C5_4 C6_4 1(6) . . . . ?
C2_4 C1_4 C5_4 S4_4 -1(6) . . . . ?
B1 C1_4 C5_4 S4_4 177(2) . . . . ?
C3_4 S4_4 C5_4 C1_4 2(5) . . . . ?
C3_4 S4_4 C5_4 C6_4 176(4) . . . . ?
C1_4 C5_4 C6_4 C7_4 -180(5) . . . . ?
S4_4 C5_4 C6_4 C7_4 5(7) . . . . ?
C1_4 C5_4 C6_4 C11_4 1(6) . . . . ?
S4_4 C5_4 C6_4 C11_4 -175(3) . . . . ?
C11_4 C6_4 C7_4 C8_4 1(8) . . . . ?
C5_4 C6_4 C7_4 C8_4 -178(4) . . . . ?
C6_4 C7_4 C8_4 C9_4 0(4) . . . . ?
C7_4 C8_4 C9_4 C10_4 -1(3) . . . . ?
C8_4 C9_4 C10_4 C11_4 2(3) . . . . ?
C7_4 C6_4 C11_4 C10_4 -1(8) . . . . ?
C5_4 C6_4 C11_4 C10_4 178(3) . . . . ?
C7_4 C6_4 C11_4 B1 178(4) . . . . ?
C5_4 C6_4 C11_4 B1 -3(6) . . . . ?
C9_4 C10_4 C11_4 C6_4 -1(5) . . . . ?
C9_4 C10_4 C11_4 B1 -179(4) . . . . ?
C1_1 B1 C11_4 C6_4 -121(4) . . . . ?
N1_1 B1 C11_4 C6_4 115(4) . . . . ?
C1_4 B1 C11_4 C6_4 3(5) . . . . ?
C1_1 B1 C11_4 C10_4 57(5) . . . . ?
N1_1 B1 C11_4 C10_4 -66(5) . . . . ?
C1_4 B1 C11_4 C10_4 -178(5) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.061


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 2126043'
loop_
_audit_author_name
_audit_author_address
'Sonja Fuchs'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44.25 H33.51 B2 N3 S2'
_chemical_formula_sum            'C44.25 H33.51 B2 N3 S2'
_chemical_formula_weight         693.04

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.278(3)
_cell_length_b                   12.065(3)
_cell_length_c                   16.702(4)
_cell_angle_alpha                92.946(9)
_cell_angle_beta                 107.906(8)
_cell_angle_gamma                114.158(16)
_cell_volume                     1760.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.40


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -2.00 -1.00 0.1700
0.00 -3.00 -2.00 0.1270
0.00 3.00 2.00 0.0700
1.00 3.00 -1.00 0.0970
-1.00 -3.00 1.00 0.0980
-3.00 1.00 2.00 0.1960
-2.00 0.00 3.00 0.1760
0.00 0.00 -1.00 0.0740
0.00 0.00 1.00 0.0330
-2.00 3.00 1.00 0.1460
1.00 -3.00 0.00 0.1230
-1.00 3.00 0.00 0.1090
2.00 -1.00 3.00 0.1090
3.00 0.00 1.00 0.1150
-1.00 3.00 2.00 0.0850
3.00 -1.00 -3.00 0.1520
1.00 1.00 -2.00 0.1170
1.00 2.00 -3.00 0.1040
-1.00 3.00 -2.00 0.1160
1.00 -2.00 1.00 0.1180
0.00 -2.00 3.00 0.0780
-2.00 1.00 3.00 0.1700
0.00 -1.00 2.00 0.0670
1.00 0.00 -5.00 0.0760
0.00 1.00 -4.00 0.0530
-1.00 1.00 -5.00 0.0970

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            26653
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7225
_reflns_number_gt                5952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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.The atomic displacement parameters of 
atoms the solvent molecules were restraint with RIGU keyword in ShelXL input
('enhanced rigid bond' restraint for all bonds in the connectivity list. 
Standard values of 0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms the solvent molecules  were 
restrained to the same value with similarity restraint SIMU.
The distances between atoms the solvent molecules were restrained during 
refinement to the same value.
The 1-2 and 1-3 distances in the solvent molecules were restrained to the same 
values with SAME.
The Uii displacement parameters of atoms the solvent molecules were restrained 
with ISOR keyword to approximate isotropic behavior.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.0808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7225
_refine_ls_number_parameters     460
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.5975(2) 0.23461(17) 0.22568(12) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.66791(17) 0.14469(14) 0.25634(10) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.62804(18) 0.07214(15) 0.31595(11) 0.0206(3) Uani 1 1 d . . . . .
H3 H 0.568015 0.086317 0.344794 0.025 Uiso 1 1 calc R U . . .
C4 C 0.67436(19) -0.01963(15) 0.33360(11) 0.0223(4) Uani 1 1 d . . . . .
H4 H 0.648727 -0.065718 0.375529 0.027 Uiso 1 1 calc R U . . .
C5 C 0.75825(19) -0.04459(15) 0.29020(12) 0.0239(4) Uani 1 1 d . . . . .
H5 H 0.787810 -0.108923 0.301353 0.029 Uiso 1 1 calc R U . . .
C7 C 0.75695(18) 0.12106(15) 0.21473(10) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.79844(19) 0.02482(16) 0.23065(12) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.854513 0.007154 0.200350 0.028 Uiso 1 1 calc R U . . .
C8 C 0.80117(18) 0.19408(15) 0.15048(11) 0.0188(3) Uani 1 1 d . . . . .
S9 S 0.73056(5) 0.11988(4) 0.04454(3) 0.02260(10) Uani 1 1 d . . . . .
C10 C 0.8255(2) 0.25396(17) 0.01427(11) 0.0243(4) Uani 1 1 d . . . . .
H10 H 0.821565 0.259218 -0.042921 0.029 Uiso 1 1 calc R U . . .
C11 C 0.90786(18) 0.35266(16) 0.08212(11) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.967181 0.434746 0.077369 0.024 Uiso 1 1 calc R U . . .
C12 C 0.89476(18) 0.31851(15) 0.16165(10) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.97414(18) 0.40942(15) 0.24752(10) 0.0174(3) Uani 1 1 d . . . . .
S14 S 1.07333(4) 0.34569(4) 0.33128(3) 0.01974(10) Uani 1 1 d . . . . .
C15 C 0.99810(18) 0.38169(15) 0.40372(11) 0.0203(3) Uani 1 1 d . . . . .
H15 H 1.028985 0.372109 0.461635 0.024 Uiso 1 1 calc R U . . .
C16 C 0.86189(17) 0.44029(14) 0.28187(10) 0.0166(3) Uani 1 1 d . . . . .
C17 C 0.89498(18) 0.42332(14) 0.37297(10) 0.0180(3) Uani 1 1 d . . . . .
H17 H 0.844661 0.441451 0.407147 0.022 Uiso 1 1 calc R U . . .
N18 N 0.69726(14) 0.36308(12) 0.22838(9) 0.0166(3) Uani 1 1 d . . . . .
N19 N 0.63776(15) 0.42191(12) 0.17362(9) 0.0177(3) Uani 1 1 d . . . . .
N20 N 0.73439(15) 0.53432(12) 0.18297(9) 0.0174(3) Uani 1 1 d . . . . .
B21 B 0.8901(2) 0.58184(16) 0.26600(12) 0.0172(4) Uani 1 1 d . . . . .
C22 C 1.04568(18) 0.62955(15) 0.24676(10) 0.0180(3) Uani 1 1 d . . . . .
C23 C 1.14544(19) 0.74802(15) 0.24192(11) 0.0213(3) Uani 1 1 d . . . . .
H23 H 1.118009 0.813989 0.244537 0.026 Uiso 1 1 calc R U . . .
C24 C 1.28319(19) 0.77039(16) 0.23340(11) 0.0234(4) Uani 1 1 d . . . . .
H24 H 1.349434 0.851365 0.230355 0.028 Uiso 1 1 calc R U . . .
C25 C 1.32534(19) 0.67481(17) 0.22927(12) 0.0252(4) Uani 1 1 d . . . . .
H25 H 1.420220 0.690592 0.223627 0.030 Uiso 1 1 calc R U . . .
C26 C 1.22817(19) 0.55639(16) 0.23342(11) 0.0233(4) Uani 1 1 d . . . . .
H26 H 1.255822 0.490622 0.230338 0.028 Uiso 1 1 calc R U . . .
C27 C 1.08958(18) 0.53483(15) 0.24216(10) 0.0189(3) Uani 1 1 d . . . . .
C1_2 C 0.67678(19) 0.60505(15) 0.12893(10) 0.0198(3) Uani 1 1 d . . . . .
C2_2 C 0.7774(2) 0.70119(16) 0.10406(12) 0.0275(4) Uani 1 1 d . . . . .
H2_2 H 0.882601 0.719954 0.122605 0.033 Uiso 1 1 calc R U . . .
C3_2 C 0.7218(2) 0.76998(17) 0.05136(12) 0.0305(4) Uani 1 1 d . . . . .
H3_2 H 0.789155 0.835164 0.032965 0.037 Uiso 1 1 calc R U . . .
C4_2 C 0.5700(2) 0.74415(17) 0.02583(12) 0.0293(4) Uani 1 1 d . . . . .
H4_2 H 0.533597 0.792904 -0.008786 0.035 Uiso 1 1 calc R U . . .
C5_2 C 0.4704(2) 0.64731(19) 0.05046(13) 0.0312(4) Uani 1 1 d . . . . .
H5_2 H 0.365371 0.628999 0.031956 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.5229(2) 0.57687(17) 0.10193(12) 0.0269(4) Uani 1 1 d . . . . .
H6_2 H 0.454295 0.510032 0.118572 0.032 Uiso 1 1 calc R U . . .
C1_3 C 0.87890(18) 0.66887(14) 0.33747(11) 0.0185(3) Uani 1 1 d . . . . .
C2_3 C 1.00911(19) 0.76879(15) 0.39599(11) 0.0212(3) Uani 1 1 d . . . . .
H2_3 H 1.105277 0.789066 0.390707 0.025 Uiso 1 1 calc R U . . .
C3_3 C 1.0025(2) 0.83954(16) 0.46173(11) 0.0252(4) Uani 1 1 d . . . . .
H3_3 H 1.093128 0.907381 0.499997 0.030 Uiso 1 1 calc R U . . .
C4_3 C 0.8643(2) 0.81147(16) 0.47155(11) 0.0253(4) Uani 1 1 d . . . . .
H4_3 H 0.859635 0.859488 0.516516 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.7325(2) 0.71225(16) 0.41495(12) 0.0241(4) Uani 1 1 d . . . . .
H5_3 H 0.637065 0.691810 0.421249 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.74048(19) 0.64298(16) 0.34913(11) 0.0219(3) Uani 1 1 d . . . . .
H6_3 H 0.649198 0.575829 0.310713 0.026 Uiso 1 1 calc R U . . .
C1_4 C 0.42063(18) 0.18588(15) 0.18700(10) 0.0180(3) Uani 1 1 d . . . . .
C2_4 C 0.34561(19) 0.26019(16) 0.18902(11) 0.0211(3) Uani 1 1 d . . . . .
H2_4 H 0.404521 0.345923 0.214681 0.025 Uiso 1 1 calc R U . . .
C3_4 C 0.18759(19) 0.21115(17) 0.15439(12) 0.0250(4) Uani 1 1 d . . . . .
H3_4 H 0.139390 0.263078 0.156637 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.09988(19) 0.08611(17) 0.11645(12) 0.0255(4) Uani 1 1 d . . . . .
H4_4 H -0.008319 0.052664 0.092250 0.031 Uiso 1 1 calc R U . . .
C5_4 C 0.16998(19) 0.01009(16) 0.11383(12) 0.0243(4) Uani 1 1 d . . . . .
H5_4 H 0.110100 -0.075509 0.087951 0.029 Uiso 1 1 calc R U . . .
C6_4 C 0.32832(18) 0.05962(15) 0.14924(11) 0.0196(3) Uani 1 1 d . . . . .
H6_4 H 0.375334 0.006552 0.147850 0.024 Uiso 1 1 calc R U . . .
C1_5 C 0.6434(3) 0.7944(4) 0.60545(19) 0.0304(7) Uiso 0.748(6) 1 d D U P A 1
H1_5 H 0.737192 0.827937 0.653138 0.036 Uiso 0.748(6) 1 calc R U P A 1
C2_5 C 0.6015(4) 0.8723(3) 0.5565(2) 0.0323(7) Uiso 0.748(6) 1 d D U P A 1
H2_5 H 0.667578 0.958874 0.570763 0.039 Uiso 0.748(6) 1 calc R U P A 1
C3_5 C 0.4642(5) 0.8252(4) 0.4869(2) 0.0356(9) Uiso 0.748(6) 1 d D U P A 1
H3_5 H 0.436876 0.878937 0.453424 0.043 Uiso 0.748(6) 1 calc R U P A 1
C4_5 C 0.3682(4) 0.6998(4) 0.4671(2) 0.0334(10) Uiso 0.748(6) 1 d D U P A 1
H4_5 H 0.273232 0.667203 0.420344 0.040 Uiso 0.748(6) 1 calc R U P A 1
C5_5 C 0.4103(5) 0.6197(4) 0.5157(3) 0.0330(12) Uiso 0.748(6) 1 d D U P A 1
H5_5 H 0.344248 0.533160 0.501374 0.040 Uiso 0.748(6) 1 calc R U P A 1
C6_5 C 0.5485(4) 0.6676(4) 0.5848(2) 0.0311(8) Uiso 0.748(6) 1 d D U P A 1
H6_5 H 0.577797 0.614003 0.617596 0.037 Uiso 0.748(6) 1 calc R U P A 1
C1_6 C 0.7913(9) 0.9118(8) 0.6607(5) 0.036(2) Uiso 0.252(6) 1 d D U P A 2
H1A_6 H 0.776723 0.930082 0.714284 0.054 Uiso 0.252(6) 1 calc R U P A 2
H1B_6 H 0.841778 0.989570 0.643065 0.054 Uiso 0.252(6) 1 calc R U P A 2
H1C_6 H 0.855036 0.868071 0.669864 0.054 Uiso 0.252(6) 1 calc R U P A 2
C2_6 C 0.6412(7) 0.8330(8) 0.5928(5) 0.0170(16) Uiso 0.252(6) 1 d D U P A 2
C3_6 C 0.5682(9) 0.7074(9) 0.5914(5) 0.0202(18) Uiso 0.252(6) 1 d D U P A 2
H3_6 H 0.616902 0.674074 0.634458 0.024 Uiso 0.252(6) 1 calc R U P A 2
C4_6 C 0.4247(13) 0.6266(11) 0.5287(7) 0.027(3) Uiso 0.252(6) 1 d D U P A 2
H4_6 H 0.379029 0.540815 0.530057 0.032 Uiso 0.252(6) 1 calc R U P A 2
C5_6 C 0.3526(10) 0.6712(8) 0.4670(5) 0.016(2) Uiso 0.252(6) 1 d D U P A 2
H5_6 H 0.255329 0.618965 0.424485 0.019 Uiso 0.252(6) 1 calc R U P A 2
C6_6 C 0.4272(10) 0.7973(8) 0.4686(6) 0.022(2) Uiso 0.252(6) 1 d D U P A 2
H6_6 H 0.377441 0.829667 0.425280 0.027 Uiso 0.252(6) 1 calc R U P A 2
C7_6 C 0.5681(9) 0.8792(7) 0.5282(6) 0.0209(17) Uiso 0.252(6) 1 d D U P A 2
H7_6 H 0.613925 0.964345 0.525325 0.025 Uiso 0.252(6) 1 calc R U P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N18 1.456(2) . ?
B1 C1_4 1.559(2) . ?
B1 C2 1.561(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.409(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C7 C6 1.403(2) . ?
C7 C8 1.484(2) . ?
C6 H6 0.9500 . ?
C8 C12 1.376(2) . ?
C8 S9 1.7247(17) . ?
S9 C10 1.7089(19) . ?
C10 C11 1.366(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.440(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.520(2) . ?
C13 C27 1.521(2) . ?
C13 C16 1.592(2) . ?
C13 S14 1.8609(16) . ?
S14 C15 1.7455(18) . ?
C15 C17 1.329(2) . ?
C15 H15 0.9500 . ?
C16 N18 1.491(2) . ?
C16 C17 1.498(2) . ?
C16 B21 1.661(2) . ?
C17 H17 0.9500 . ?
N18 N19 1.3388(18) . ?
N19 N20 1.2769(19) . ?
N20 C1_2 1.434(2) . ?
N20 B21 1.617(2) . ?
B21 C22 1.604(2) . ?
B21 C1_3 1.611(2) . ?
C22 C27 1.396(2) . ?
C22 C23 1.401(2) . ?
C23 C24 1.383(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(2) . ?
C26 H26 0.9500 . ?
C1_2 C2_2 1.385(2) . ?
C1_2 C6_2 1.388(2) . ?
C2_2 C3_2 1.395(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.375(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.383(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.384(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.398(2) . ?
C1_3 C6_3 1.404(2) . ?
C2_3 C3_3 1.392(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.383(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.390(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.389(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.403(2) . ?
C1_4 C2_4 1.406(2) . ?
C2_4 C3_4 1.387(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.388(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.385(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.390(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.388(4) . ?
C1_5 C2_5 1.390(4) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.390(5) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.377(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.410(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.392(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.478(10) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 C3_6 1.384(9) . ?
C2_6 C7_6 1.395(9) . ?
C3_6 C4_6 1.410(11) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.348(11) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.390(9) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.381(9) . ?
C6_6 H6_6 0.9500 . ?
C7_6 H7_6 0.9500 . ?

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
N18 B1 C1_4 119.65(14) . . ?
N18 B1 C2 119.82(14) . . ?
C1_4 B1 C2 120.42(14) . . ?
C3 C2 C7 117.76(15) . . ?
C3 C2 B1 122.01(15) . . ?
C7 C2 B1 119.59(14) . . ?
C4 C3 C2 121.41(16) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.27(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.64(15) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C6 C7 C2 120.38(15) . . ?
C6 C7 C8 119.48(15) . . ?
C2 C7 C8 120.08(14) . . ?
C5 C6 C7 120.47(16) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C12 C8 C7 129.50(15) . . ?
C12 C8 S9 111.35(12) . . ?
C7 C8 S9 119.15(12) . . ?
C10 S9 C8 92.29(9) . . ?
C11 C10 S9 111.93(13) . . ?
C11 C10 H10 124.0 . . ?
S9 C10 H10 124.0 . . ?
C10 C11 C12 112.52(15) . . ?
C10 C11 H11 123.7 . . ?
C12 C11 H11 123.7 . . ?
C8 C12 C11 111.90(15) . . ?
C8 C12 C13 124.14(15) . . ?
C11 C12 C13 123.96(14) . . ?
C12 C13 C27 111.67(13) . . ?
C12 C13 C16 114.09(13) . . ?
C27 C13 C16 104.51(12) . . ?
C12 C13 S14 110.07(11) . . ?
C27 C13 S14 109.21(11) . . ?
C16 C13 S14 106.99(11) . . ?
C15 S14 C13 92.04(8) . . ?
C17 C15 S14 115.97(13) . . ?
C17 C15 H15 122.0 . . ?
S14 C15 H15 122.0 . . ?
N18 C16 C17 111.20(13) . . ?
N18 C16 C13 113.24(13) . . ?
C17 C16 C13 107.38(13) . . ?
N18 C16 B21 102.69(12) . . ?
C17 C16 B21 116.55(13) . . ?
C13 C16 B21 105.82(12) . . ?
C15 C17 C16 116.83(15) . . ?
C15 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
N19 N18 B1 117.17(13) . . ?
N19 N18 C16 113.43(12) . . ?
B1 N18 C16 129.36(13) . . ?
N20 N19 N18 111.63(13) . . ?
N19 N20 C1_2 114.86(13) . . ?
N19 N20 B21 114.63(12) . . ?
C1_2 N20 B21 129.25(13) . . ?
C22 B21 C1_3 118.66(14) . . ?
C22 B21 N20 115.98(14) . . ?
C1_3 B21 N20 107.05(13) . . ?
C22 B21 C16 101.72(13) . . ?
C1_3 B21 C16 116.47(13) . . ?
N20 B21 C16 94.66(12) . . ?
C27 C22 C23 117.80(15) . . ?
C27 C22 B21 110.81(14) . . ?
C23 C22 B21 131.12(15) . . ?
C24 C23 C22 121.03(16) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.35(15) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.77(16) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.44(16) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C22 121.61(15) . . ?
C26 C27 C13 124.21(15) . . ?
C22 C27 C13 114.18(14) . . ?
C2_2 C1_2 C6_2 120.89(16) . . ?
C2_2 C1_2 N20 118.74(15) . . ?
C6_2 C1_2 N20 120.37(15) . . ?
C1_2 C2_2 C3_2 118.90(17) . . ?
C1_2 C2_2 H2_2 120.5 . . ?
C3_2 C2_2 H2_2 120.5 . . ?
C4_2 C3_2 C2_2 120.48(17) . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C5_2 120.09(17) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.39(17) . . ?
C4_2 C5_2 H5_2 119.8 . . ?
C6_2 C5_2 H5_2 119.8 . . ?
C5_2 C6_2 C1_2 119.23(17) . . ?
C5_2 C6_2 H6_2 120.4 . . ?
C1_2 C6_2 H6_2 120.4 . . ?
C2_3 C1_3 C6_3 116.19(16) . . ?
C2_3 C1_3 B21 121.50(15) . . ?
C6_3 C1_3 B21 122.11(15) . . ?
C3_3 C2_3 C1_3 122.14(16) . . ?
C3_3 C2_3 H2_3 118.9 . . ?
C1_3 C2_3 H2_3 118.9 . . ?
C4_3 C3_3 C2_3 120.24(17) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C3_3 C4_3 C5_3 119.28(17) . . ?
C3_3 C4_3 H4_3 120.4 . . ?
C5_3 C4_3 H4_3 120.4 . . ?
C6_3 C5_3 C4_3 119.92(16) . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 122.23(16) . . ?
C5_3 C6_3 H6_3 118.9 . . ?
C1_3 C6_3 H6_3 118.9 . . ?
C6_4 C1_4 C2_4 117.00(15) . . ?
C6_4 C1_4 B1 118.85(14) . . ?
C2_4 C1_4 B1 124.14(15) . . ?
C3_4 C2_4 C1_4 121.50(16) . . ?
C3_4 C2_4 H2_4 119.3 . . ?
C1_4 C2_4 H2_4 119.3 . . ?
C2_4 C3_4 C4_4 119.96(16) . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 120.06(16) . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 119.69(16) . . ?
C4_4 C5_4 H5_4 120.2 . . ?
C6_4 C5_4 H5_4 120.2 . . ?
C5_4 C6_4 C1_4 121.78(15) . . ?
C5_4 C6_4 H6_4 119.1 . . ?
C1_4 C6_4 H6_4 119.1 . . ?
C6_5 C1_5 C2_5 120.2(3) . . ?
C6_5 C1_5 H1_5 119.9 . . ?
C2_5 C1_5 H1_5 119.9 . . ?
C3_5 C2_5 C1_5 120.8(3) . . ?
C3_5 C2_5 H2_5 119.6 . . ?
C1_5 C2_5 H2_5 119.6 . . ?
C4_5 C3_5 C2_5 119.4(3) . . ?
C4_5 C3_5 H3_5 120.3 . . ?
C2_5 C3_5 H3_5 120.3 . . ?
C3_5 C4_5 C5_5 120.3(3) . . ?
C3_5 C4_5 H4_5 119.8 . . ?
C5_5 C4_5 H4_5 119.8 . . ?
C6_5 C5_5 C4_5 119.9(4) . . ?
C6_5 C5_5 H5_5 120.1 . . ?
C4_5 C5_5 H5_5 120.1 . . ?
C1_5 C6_5 C5_5 119.4(3) . . ?
C1_5 C6_5 H6_5 120.3 . . ?
C5_5 C6_5 H6_5 120.3 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C3_6 C2_6 C7_6 117.4(6) . . ?
C3_6 C2_6 C1_6 119.8(8) . . ?
C7_6 C2_6 C1_6 122.8(8) . . ?
C2_6 C3_6 C4_6 122.9(7) . . ?
C2_6 C3_6 H3_6 118.5 . . ?
C4_6 C3_6 H3_6 118.5 . . ?
C5_6 C4_6 C3_6 119.9(9) . . ?
C5_6 C4_6 H4_6 120.0 . . ?
C3_6 C4_6 H4_6 120.0 . . ?
C4_6 C5_6 C6_6 116.8(8) . . ?
C4_6 C5_6 H5_6 121.6 . . ?
C6_6 C5_6 H5_6 121.6 . . ?
C7_6 C6_6 C5_6 125.1(7) . . ?
C7_6 C6_6 H6_6 117.5 . . ?
C5_6 C6_6 H6_6 117.5 . . ?
C6_6 C7_6 C2_6 117.9(6) . . ?
C6_6 C7_6 H7_6 121.0 . . ?
C2_6 C7_6 H7_6 121.0 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N18 B1 C2 C3 129.23(17) . . . . ?
C1_4 B1 C2 C3 -54.5(2) . . . . ?
N18 B1 C2 C7 -60.1(2) . . . . ?
C1_4 B1 C2 C7 116.16(17) . . . . ?
C7 C2 C3 C4 0.0(2) . . . . ?
B1 C2 C3 C4 170.84(15) . . . . ?
C2 C3 C4 C5 -2.0(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C3 C2 C7 C6 2.4(2) . . . . ?
B1 C2 C7 C6 -168.66(15) . . . . ?
C3 C2 C7 C8 179.40(15) . . . . ?
B1 C2 C7 C8 8.4(2) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C2 C7 C6 C5 -2.9(3) . . . . ?
C8 C7 C6 C5 -179.91(15) . . . . ?
C6 C7 C8 C12 -117.40(19) . . . . ?
C2 C7 C8 C12 65.5(2) . . . . ?
C6 C7 C8 S9 62.52(19) . . . . ?
C2 C7 C8 S9 -114.54(15) . . . . ?
C12 C8 S9 C10 0.14(13) . . . . ?
C7 C8 S9 C10 -179.79(13) . . . . ?
C8 S9 C10 C11 -0.38(13) . . . . ?
S9 C10 C11 C12 0.51(18) . . . . ?
C7 C8 C12 C11 -179.96(15) . . . . ?
S9 C8 C12 C11 0.12(17) . . . . ?
C7 C8 C12 C13 -0.3(3) . . . . ?
S9 C8 C12 C13 179.75(12) . . . . ?
C10 C11 C12 C8 -0.4(2) . . . . ?
C10 C11 C12 C13 179.96(14) . . . . ?
C8 C12 C13 C27 170.61(14) . . . . ?
C11 C12 C13 C27 -9.8(2) . . . . ?
C8 C12 C13 C16 -71.16(19) . . . . ?
C11 C12 C13 C16 108.43(17) . . . . ?
C8 C12 C13 S14 49.13(18) . . . . ?
C11 C12 C13 S14 -131.28(14) . . . . ?
C12 C13 S14 C15 -132.64(12) . . . . ?
C27 C13 S14 C15 104.42(12) . . . . ?
C16 C13 S14 C15 -8.16(11) . . . . ?
C13 S14 C15 C17 6.86(14) . . . . ?
C12 C13 C16 N18 6.68(18) . . . . ?
C27 C13 C16 N18 128.93(13) . . . . ?
S14 C13 C16 N18 -115.32(12) . . . . ?
C12 C13 C16 C17 129.83(14) . . . . ?
C27 C13 C16 C17 -107.92(14) . . . . ?
S14 C13 C16 C17 7.83(14) . . . . ?
C12 C13 C16 B21 -105.04(14) . . . . ?
C27 C13 C16 B21 17.21(16) . . . . ?
S14 C13 C16 B21 132.96(11) . . . . ?
S14 C15 C17 C16 -3.0(2) . . . . ?
N18 C16 C17 C15 120.81(15) . . . . ?
C13 C16 C17 C15 -3.58(19) . . . . ?
B21 C16 C17 C15 -121.98(16) . . . . ?
C1_4 B1 N18 N19 -21.6(2) . . . . ?
C2 B1 N18 N19 154.74(14) . . . . ?
C1_4 B1 N18 C16 161.03(15) . . . . ?
C2 B1 N18 C16 -22.6(2) . . . . ?
C17 C16 N18 N19 138.76(14) . . . . ?
C13 C16 N18 N19 -100.23(15) . . . . ?
B21 C16 N18 N19 13.40(16) . . . . ?
C17 C16 N18 B1 -43.8(2) . . . . ?
C13 C16 N18 B1 77.2(2) . . . . ?
B21 C16 N18 B1 -169.14(15) . . . . ?
B1 N18 N19 N20 178.66(13) . . . . ?
C16 N18 N19 N20 -3.55(18) . . . . ?
N18 N19 N20 C1_2 -177.44(13) . . . . ?
N18 N19 N20 B21 -9.02(18) . . . . ?
N19 N20 B21 C22 121.01(15) . . . . ?
C1_2 N20 B21 C22 -72.6(2) . . . . ?
N19 N20 B21 C1_3 -103.96(15) . . . . ?
C1_2 N20 B21 C1_3 62.4(2) . . . . ?
N19 N20 B21 C16 15.56(16) . . . . ?
C1_2 N20 B21 C16 -178.04(15) . . . . ?
N18 C16 B21 C22 -132.95(13) . . . . ?
C17 C16 B21 C22 105.25(15) . . . . ?
C13 C16 B21 C22 -13.99(15) . . . . ?
N18 C16 B21 C1_3 96.47(15) . . . . ?
C17 C16 B21 C1_3 -25.3(2) . . . . ?
C13 C16 B21 C1_3 -144.57(14) . . . . ?
N18 C16 B21 N20 -15.19(14) . . . . ?
C17 C16 B21 N20 -136.99(13) . . . . ?
C13 C16 B21 N20 103.76(13) . . . . ?
C1_3 B21 C22 C27 134.89(15) . . . . ?
N20 B21 C22 C27 -95.47(16) . . . . ?
C16 B21 C22 C27 5.68(17) . . . . ?
C1_3 B21 C22 C23 -38.8(2) . . . . ?
N20 B21 C22 C23 90.8(2) . . . . ?
C16 B21 C22 C23 -168.04(16) . . . . ?
C27 C22 C23 C24 -0.4(2) . . . . ?
B21 C22 C23 C24 172.97(17) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C25 C26 C27 C13 -179.91(16) . . . . ?
C23 C22 C27 C26 0.3(2) . . . . ?
B21 C22 C27 C26 -174.37(15) . . . . ?
C23 C22 C27 C13 -179.73(14) . . . . ?
B21 C22 C27 C13 5.61(19) . . . . ?
C12 C13 C27 C26 -71.0(2) . . . . ?
C16 C13 C27 C26 165.18(16) . . . . ?
S14 C13 C27 C26 51.0(2) . . . . ?
C12 C13 C27 C22 109.02(16) . . . . ?
C16 C13 C27 C22 -14.81(18) . . . . ?
S14 C13 C27 C22 -129.01(13) . . . . ?
N19 N20 C1_2 C2_2 -150.85(16) . . . . ?
B21 N20 C1_2 C2_2 42.8(2) . . . . ?
N19 N20 C1_2 C6_2 28.8(2) . . . . ?
B21 N20 C1_2 C6_2 -137.52(17) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.2(3) . . . . ?
N20 C1_2 C2_2 C3_2 179.86(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.2(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.7(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.9(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.4(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.9(3) . . . . ?
N20 C1_2 C6_2 C5_2 179.39(17) . . . . ?
C22 B21 C1_3 C2_3 -14.9(2) . . . . ?
N20 B21 C1_3 C2_3 -148.56(14) . . . . ?
C16 B21 C1_3 C2_3 107.11(17) . . . . ?
C22 B21 C1_3 C6_3 170.33(14) . . . . ?
N20 B21 C1_3 C6_3 36.72(19) . . . . ?
C16 B21 C1_3 C6_3 -67.6(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.5(2) . . . . ?
B21 C1_3 C2_3 C3_3 -175.53(15) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.7(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.2(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.3(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.5(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0(2) . . . . ?
B21 C1_3 C6_3 C5_3 174.94(15) . . . . ?
N18 B1 C1_4 C6_4 151.62(15) . . . . ?
C2 B1 C1_4 C6_4 -24.7(2) . . . . ?
N18 B1 C1_4 C2_4 -29.9(2) . . . . ?
C2 B1 C1_4 C2_4 153.80(16) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.7(2) . . . . ?
B1 C1_4 C2_4 C3_4 -179.21(16) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.2(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.6(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.1(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.8(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.2(2) . . . . ?
B1 C1_4 C6_4 C5_4 179.81(15) . . . . ?
C6_5 C1_5 C2_5 C3_5 0.6(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.6(5) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.3(6) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.8(6) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.1(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.4(6) . . . . ?
C7_6 C2_6 C3_6 C4_6 -0.8(12) . . . . ?
C1_6 C2_6 C3_6 C4_6 179.8(9) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.3(17) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.7(16) . . . . ?
C4_6 C5_6 C6_6 C7_6 -0.1(14) . . . . ?
C5_6 C6_6 C7_6 C2_6 -0.9(12) . . . . ?
C3_6 C2_6 C7_6 C6_6 1.4(10) . . . . ?
C1_6 C2_6 C7_6 C6_6 -179.3(6) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.047


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2126044'
loop_
_audit_author_name
_audit_author_address
'Sonja Fuchs'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H31 B2 N3 S2 Si, C6 H6'
_chemical_formula_sum            'C41 H37 B2 N3 S2 Si'
_chemical_formula_weight         685.56

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9577(13)
_cell_length_b                   12.2845(16)
_cell_length_c                   16.579(5)
_cell_angle_alpha                100.823(7)
_cell_angle_beta                 90.407(8)
_cell_angle_gamma                112.635(10)
_cell_volume                     1831.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.51


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.212
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0310
0.00 1.00 -1.00 0.0330
3.00 -2.00 -2.00 0.0560
-3.00 1.00 -1.00 0.0840
3.00 -1.00 1.00 0.0710
0.00 -3.00 -1.00 0.0150
0.00 3.00 1.00 0.0530
0.00 0.00 -1.00 0.0300
0.00 0.00 1.00 0.0430
-3.00 1.00 3.00 0.0910

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            57499
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.349
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6683
_reflns_number_gt                5797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40B (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+1.2118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6683
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1 B 0.44421(18) 0.60467(15) 0.23244(10) 0.0150(3) Uani 1 1 d . . . . .
B2 B 0.37633(18) 0.28834(15) 0.27491(10) 0.0145(3) Uani 1 1 d . . . . .
N3 N 0.41465(13) 0.48042(11) 0.23607(7) 0.0140(3) Uani 1 1 d . . . . .
N4 N 0.31595(13) 0.39243(11) 0.17888(8) 0.0146(3) Uani 1 1 d . . . . .
N5 N 0.29517(13) 0.28757(11) 0.19067(7) 0.0139(3) Uani 1 1 d . . . . .
C7 C 0.03375(17) 0.21325(15) 0.07573(10) 0.0232(3) Uani 1 1 d . . . . .
H00A H 0.081383 0.289708 0.057747 0.035 Uiso 1 1 calc R U . . .
H00C H -0.025293 0.224039 0.121206 0.035 Uiso 1 1 calc R U . . .
H00D H -0.029317 0.151807 0.029602 0.035 Uiso 1 1 calc R U . . .
Si6 Si 0.17459(4) 0.16442(4) 0.11097(3) 0.01693(10) Uani 1 1 d . . . . .
C8 C 0.09147(19) 0.03239(14) 0.15927(11) 0.0261(4) Uani 1 1 d . . . . .
H01A H 0.018407 -0.033839 0.119607 0.039 Uiso 1 1 calc R U . . .
H01B H 0.044425 0.054162 0.207848 0.039 Uiso 1 1 calc R U . . .
H01C H 0.167535 0.006905 0.175959 0.039 Uiso 1 1 calc R U . . .
C9 C 0.29390(19) 0.13965(15) 0.03042(11) 0.0271(4) Uani 1 1 d . . . . .
H01D H 0.234154 0.077304 -0.016291 0.041 Uiso 1 1 calc R U . . .
H01E H 0.364876 0.113628 0.053248 0.041 Uiso 1 1 calc R U . . .
H01F H 0.345770 0.214939 0.011729 0.041 Uiso 1 1 calc R U . . .
C10 C 0.48921(16) 0.22358(13) 0.26125(9) 0.0153(3) Uani 1 1 d . . . . .
C13 C 0.72810(18) 0.15555(15) 0.24645(11) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.808696 0.132169 0.241746 0.029 Uiso 1 1 calc R U . . .
C12 C 0.58895(18) 0.07011(14) 0.24919(10) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.574560 -0.011693 0.246036 0.028 Uiso 1 1 calc R U . . .
C11 C 0.47061(17) 0.10343(14) 0.25649(10) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.375815 0.044068 0.258302 0.024 Uiso 1 1 calc R U . . .
C14 C 0.74990(17) 0.27499(14) 0.25057(10) 0.0209(3) Uani 1 1 d . . . . .
H14 H 0.844960 0.333737 0.248401 0.025 Uiso 1 1 calc R U . . .
C15 C 0.63037(16) 0.30779(13) 0.25794(9) 0.0155(3) Uani 1 1 d . . . . .
C16 C 0.64106(15) 0.43593(13) 0.26367(9) 0.0138(3) Uani 1 1 d . . . . .
S17 S 0.78121(4) 0.53843(3) 0.34835(2) 0.01669(9) Uani 1 1 d . . . . .
C18 C 0.64827(16) 0.55294(13) 0.41247(9) 0.0172(3) Uani 1 1 d . . . . .
H18 H 0.672328 0.594588 0.468366 0.021 Uiso 1 1 calc R U . . .
C19 C 0.51153(16) 0.50238(13) 0.37857(9) 0.0157(3) Uani 1 1 d . . . . .
H19 H 0.433148 0.510016 0.408123 0.019 Uiso 1 1 calc R U . . .
C20 C 0.48674(15) 0.43289(13) 0.29175(9) 0.0136(3) Uani 1 1 d . . . . .
C21 C 0.67696(15) 0.47773(13) 0.18310(9) 0.0145(3) Uani 1 1 d . . . . .
C22 C 0.71099(15) 0.59421(13) 0.17441(9) 0.0151(3) Uani 1 1 d . . . . .
S23 S 0.72920(4) 0.60607(4) 0.07273(2) 0.02003(10) Uani 1 1 d . . . . .
C24 C 0.69450(17) 0.45645(15) 0.04116(10) 0.0224(3) Uani 1 1 d . . . . .
H24 H 0.693376 0.418361 -0.014439 0.027 Uiso 1 1 calc R U . . .
C25 C 0.66869(16) 0.39848(13) 0.10523(9) 0.0164(3) Uani 1 1 d . . . . .
H25 H 0.647536 0.314964 0.099411 0.020 Uiso 1 1 calc R U . . .
C26 C 0.25463(16) 0.25040(13) 0.33945(9) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.26317(18) 0.18365(14) 0.39757(10) 0.0217(3) Uani 1 1 d . . . . .
H27 H 0.339700 0.155477 0.397051 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1623(2) 0.15749(16) 0.45613(10) 0.0304(4) Uani 1 1 d . . . . .
H28 H 0.170128 0.111116 0.494402 0.036 Uiso 1 1 calc R U . . .
C29 C 0.05078(19) 0.19848(17) 0.45900(11) 0.0334(4) Uani 1 1 d . . . . .
H29 H -0.017375 0.181213 0.499373 0.040 Uiso 1 1 calc R U . . .
C30 C 0.03951(19) 0.26493(17) 0.40247(11) 0.0324(4) Uani 1 1 d . . . . .
H30 H -0.036833 0.293390 0.403763 0.039 Uiso 1 1 calc R U . . .
C31 C 0.13967(17) 0.28996(15) 0.34394(10) 0.0247(4) Uani 1 1 d . . . . .
H31 H 0.130139 0.335509 0.305486 0.030 Uiso 1 1 calc R U . . .
C32 C 0.33166(16) 0.63796(13) 0.18746(9) 0.0156(3) Uani 1 1 d . . . . .
C33 C 0.18024(16) 0.56896(14) 0.17687(9) 0.0178(3) Uani 1 1 d . . . . .
H33 H 0.142535 0.495488 0.195874 0.021 Uiso 1 1 calc R U . . .
C34 C 0.08483(18) 0.60571(15) 0.13936(10) 0.0226(3) Uani 1 1 d . . . . .
H34 H -0.017083 0.557886 0.133105 0.027 Uiso 1 1 calc R U . . .
C35 C 0.13859(18) 0.71266(15) 0.11093(10) 0.0245(4) Uani 1 1 d . . . . .
H35 H 0.073333 0.737875 0.085095 0.029 Uiso 1 1 calc R U . . .
C36 C 0.28715(19) 0.78264(14) 0.12015(10) 0.0240(4) Uani 1 1 d . . . . .
H36 H 0.323939 0.855604 0.100498 0.029 Uiso 1 1 calc R U . . .
C37 C 0.38207(17) 0.74563(13) 0.15828(9) 0.0191(3) Uani 1 1 d . . . . .
H37 H 0.483696 0.794471 0.164754 0.023 Uiso 1 1 calc R U . . .
C38 C 0.59495(16) 0.70587(13) 0.27080(9) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.60754(17) 0.80960(13) 0.32828(10) 0.0186(3) Uani 1 1 d . . . . .
H39 H 0.522642 0.814818 0.351370 0.022 Uiso 1 1 calc R U . . .
C40 C 0.74169(18) 0.90467(14) 0.35200(10) 0.0209(3) Uani 1 1 d . . . . .
H40 H 0.748494 0.973352 0.392056 0.025 Uiso 1 1 calc R U . . .
C41 C 0.86623(17) 0.89950(14) 0.31718(10) 0.0215(3) Uani 1 1 d . . . . .
H41 H 0.957922 0.965094 0.332942 0.026 Uiso 1 1 calc R U . . .
C42 C 0.85672(17) 0.79902(14) 0.25968(10) 0.0200(3) Uani 1 1 d . . . . .
H42 H 0.941620 0.796175 0.235224 0.024 Uiso 1 1 calc R U . . .
C43 C 0.72228(16) 0.70145(13) 0.23740(9) 0.0153(3) Uani 1 1 d . . . . .
C44_1 C 0.1753(2) 0.64760(18) 0.39448(12) 0.0339(4) Uani 1 1 d . . . . .
H44_1 H 0.114256 0.577216 0.356283 0.041 Uiso 1 1 calc R U . . .
C45_1 C 0.2055(2) 0.7593(2) 0.37675(12) 0.0375(5) Uani 1 1 d . . . . .
H01H_1 H 0.165941 0.766049 0.326493 0.045 Uiso 1 1 calc R U . . .
C46_1 C 0.2947(2) 0.86267(19) 0.43334(14) 0.0403(5) Uani 1 1 d . . . . .
H46_1 H 0.315778 0.940450 0.422308 0.048 Uiso 1 1 calc R U . . .
C47_1 C 0.3525(2) 0.84990(19) 0.50625(12) 0.0372(5) Uani 1 1 d . . . . .
H47_1 H 0.414011 0.919316 0.545043 0.045 Uiso 1 1 calc R U . . .
C48_1 C 0.3206(2) 0.7375(2) 0.52197(12) 0.0370(5) Uani 1 1 d . . . . .
H01G_1 H 0.359961 0.729328 0.571761 0.044 Uiso 1 1 calc R U . . .
C49_1 C 0.2322(2) 0.63680(19) 0.46636(12) 0.0349(4) Uani 1 1 d . . . . .
H49_1 H 0.210384 0.559155 0.477831 0.042 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N3 1.452(2) . ?
B1 C32 1.560(2) . ?
B1 C38 1.567(2) . ?
B2 C10 1.604(2) . ?
B2 N5 1.605(2) . ?
B2 C26 1.613(2) . ?
B2 C20 1.657(2) . ?
N3 N4 1.3481(17) . ?
N3 C20 1.4913(18) . ?
N4 N5 1.2768(17) . ?
N5 Si6 1.8179(13) . ?
C7 Si6 1.8535(17) . ?
C7 H00A 0.9800 . ?
C7 H00C 0.9800 . ?
C7 H00D 0.9800 . ?
Si6 C8 1.8495(17) . ?
Si6 C9 1.8535(18) . ?
C8 H01A 0.9800 . ?
C8 H01B 0.9800 . ?
C8 H01C 0.9800 . ?
C9 H01D 0.9800 . ?
C9 H01E 0.9800 . ?
C9 H01F 0.9800 . ?
C10 C15 1.397(2) . ?
C10 C11 1.402(2) . ?
C13 C14 1.386(2) . ?
C13 C12 1.387(2) . ?
C13 H13 0.9500 . ?
C12 C11 1.388(2) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.521(2) . ?
C16 C21 1.516(2) . ?
C16 C20 1.5975(19) . ?
C16 S17 1.8601(15) . ?
S17 C18 1.7449(16) . ?
C18 C19 1.328(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.494(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.374(2) . ?
C21 C25 1.444(2) . ?
C22 C43 1.485(2) . ?
C22 S23 1.7241(16) . ?
S23 C24 1.7085(17) . ?
C24 C25 1.360(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.399(2) . ?
C26 C31 1.403(2) . ?
C27 C28 1.392(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.403(2) . ?
C32 C33 1.407(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.402(2) . ?
C38 C43 1.403(2) . ?
C39 C40 1.386(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(2) . ?
C42 H42 0.9500 . ?
C44_1 C49_1 1.366(3) . ?
C44_1 C45_1 1.376(3) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.398(3) . ?
C45_1 H01H_1 0.9500 . ?
C46_1 C47_1 1.395(3) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.368(3) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.370(3) . ?
C48_1 H01G_1 0.9500 . ?
C49_1 H49_1 0.9500 . ?

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
N3 B1 C32 121.11(13) . . ?
N3 B1 C38 119.18(13) . . ?
C32 B1 C38 119.65(13) . . ?
C10 B2 N5 113.51(12) . . ?
C10 B2 C26 119.50(13) . . ?
N5 B2 C26 107.68(12) . . ?
C10 B2 C20 102.05(12) . . ?
N5 B2 C20 95.62(11) . . ?
C26 B2 C20 116.05(12) . . ?
N4 N3 B1 118.07(12) . . ?
N4 N3 C20 112.74(11) . . ?
B1 N3 C20 129.03(12) . . ?
N5 N4 N3 112.09(12) . . ?
N4 N5 B2 113.99(11) . . ?
N4 N5 Si6 114.40(10) . . ?
B2 N5 Si6 131.57(9) . . ?
Si6 C7 H00A 109.5 . . ?
Si6 C7 H00C 109.5 . . ?
H00A C7 H00C 109.5 . . ?
Si6 C7 H00D 109.5 . . ?
H00A C7 H00D 109.5 . . ?
H00C C7 H00D 109.5 . . ?
N5 Si6 C8 106.98(7) . . ?
N5 Si6 C7 106.80(7) . . ?
C8 Si6 C7 110.99(8) . . ?
N5 Si6 C9 105.39(7) . . ?
C8 Si6 C9 112.11(8) . . ?
C7 Si6 C9 114.02(8) . . ?
Si6 C8 H01A 109.5 . . ?
Si6 C8 H01B 109.5 . . ?
H01A C8 H01B 109.5 . . ?
Si6 C8 H01C 109.5 . . ?
H01A C8 H01C 109.5 . . ?
H01B C8 H01C 109.5 . . ?
Si6 C9 H01D 109.5 . . ?
Si6 C9 H01E 109.5 . . ?
H01D C9 H01E 109.5 . . ?
Si6 C9 H01F 109.5 . . ?
H01D C9 H01F 109.5 . . ?
H01E C9 H01F 109.5 . . ?
C15 C10 C11 117.68(14) . . ?
C15 C10 B2 110.67(12) . . ?
C11 C10 B2 131.57(14) . . ?
C14 C13 C12 120.16(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C12 C11 120.38(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C11 C10 120.82(14) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C14 C15 119.12(15) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C10 121.84(14) . . ?
C14 C15 C16 123.82(13) . . ?
C10 C15 C16 114.34(13) . . ?
C21 C16 C15 112.12(12) . . ?
C21 C16 C20 113.14(11) . . ?
C15 C16 C20 104.74(11) . . ?
C21 C16 S17 110.52(10) . . ?
C15 C16 S17 109.14(10) . . ?
C20 C16 S17 106.88(10) . . ?
C18 S17 C16 92.11(7) . . ?
C19 C18 S17 116.10(12) . . ?
C19 C18 H18 121.9 . . ?
S17 C18 H18 121.9 . . ?
C18 C19 C20 116.85(14) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
N3 C20 C19 111.82(12) . . ?
N3 C20 C16 112.74(11) . . ?
C19 C20 C16 107.50(12) . . ?
N3 C20 B2 102.12(11) . . ?
C19 C20 B2 116.96(12) . . ?
C16 C20 B2 105.64(11) . . ?
C22 C21 C25 111.87(13) . . ?
C22 C21 C16 123.86(13) . . ?
C25 C21 C16 124.11(13) . . ?
C21 C22 C43 129.27(14) . . ?
C21 C22 S23 111.16(11) . . ?
C43 C22 S23 119.42(11) . . ?
C24 S23 C22 92.50(8) . . ?
C25 C24 S23 111.82(12) . . ?
C25 C24 H24 124.1 . . ?
S23 C24 H24 124.1 . . ?
C24 C25 C21 112.64(14) . . ?
C24 C25 H25 123.7 . . ?
C21 C25 H25 123.7 . . ?
C27 C26 C31 116.31(15) . . ?
C27 C26 B2 122.12(14) . . ?
C31 C26 B2 121.43(14) . . ?
C28 C27 C26 121.62(17) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 120.49(17) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.29(16) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 119.95(18) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 122.34(17) . . ?
C30 C31 H31 118.8 . . ?
C26 C31 H31 118.8 . . ?
C37 C32 C33 117.12(14) . . ?
C37 C32 B1 118.72(13) . . ?
C33 C32 B1 124.12(13) . . ?
C34 C33 C32 121.52(14) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 119.83(15) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.16(15) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.70(15) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C32 121.67(15) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C39 C38 C43 117.97(14) . . ?
C39 C38 B1 123.00(14) . . ?
C43 C38 B1 118.35(13) . . ?
C40 C39 C38 121.17(15) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.01(15) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.03(14) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.10(15) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 120.67(14) . . ?
C42 C43 C22 120.29(14) . . ?
C38 C43 C22 118.95(13) . . ?
C49_1 C44_1 C45_1 120.76(18) . . ?
C49_1 C44_1 H44_1 119.6 . . ?
C45_1 C44_1 H44_1 119.6 . . ?
C44_1 C45_1 C46_1 119.43(18) . . ?
C44_1 C45_1 H01H_1 120.3 . . ?
C46_1 C45_1 H01H_1 120.3 . . ?
C47_1 C46_1 C45_1 119.02(19) . . ?
C47_1 C46_1 H46_1 120.5 . . ?
C45_1 C46_1 H46_1 120.5 . . ?
C48_1 C47_1 C46_1 120.10(18) . . ?
C48_1 C47_1 H47_1 119.9 . . ?
C46_1 C47_1 H47_1 119.9 . . ?
C47_1 C48_1 C49_1 120.43(19) . . ?
C47_1 C48_1 H01G_1 119.8 . . ?
C49_1 C48_1 H01G_1 119.8 . . ?
C44_1 C49_1 C48_1 120.3(2) . . ?
C44_1 C49_1 H49_1 119.9 . . ?
C48_1 C49_1 H49_1 119.9 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 B1 N3 N4 21.9(2) . . . . ?
C38 B1 N3 N4 -155.21(13) . . . . ?
C32 B1 N3 C20 -163.10(13) . . . . ?
C38 B1 N3 C20 19.8(2) . . . . ?
B1 N3 N4 N5 -177.26(12) . . . . ?
C20 N3 N4 N5 6.92(16) . . . . ?
N3 N4 N5 B2 6.69(16) . . . . ?
N3 N4 N5 Si6 -175.20(9) . . . . ?
C10 B2 N5 N4 -120.95(13) . . . . ?
C26 B2 N5 N4 104.44(13) . . . . ?
C20 B2 N5 N4 -15.19(15) . . . . ?
C10 B2 N5 Si6 61.35(17) . . . . ?
C26 B2 N5 Si6 -73.25(16) . . . . ?
C20 B2 N5 Si6 167.11(10) . . . . ?
N4 N5 Si6 C8 -153.96(11) . . . . ?
B2 N5 Si6 C8 23.73(15) . . . . ?
N4 N5 Si6 C7 -35.05(12) . . . . ?
B2 N5 Si6 C7 142.63(13) . . . . ?
N4 N5 Si6 C9 86.55(12) . . . . ?
B2 N5 Si6 C9 -95.76(14) . . . . ?
N5 B2 C10 C15 94.22(15) . . . . ?
C26 B2 C10 C15 -136.98(14) . . . . ?
C20 B2 C10 C15 -7.43(16) . . . . ?
N5 B2 C10 C11 -89.26(19) . . . . ?
C26 B2 C10 C11 39.5(2) . . . . ?
C20 B2 C10 C11 169.09(15) . . . . ?
C14 C13 C12 C11 -0.3(3) . . . . ?
C13 C12 C11 C10 0.0(2) . . . . ?
C15 C10 C11 C12 0.3(2) . . . . ?
B2 C10 C11 C12 -176.01(15) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 C10 0.0(2) . . . . ?
C13 C14 C15 C16 179.50(14) . . . . ?
C11 C10 C15 C14 -0.3(2) . . . . ?
B2 C10 C15 C14 176.76(14) . . . . ?
C11 C10 C15 C16 -179.87(13) . . . . ?
B2 C10 C15 C16 -2.82(17) . . . . ?
C14 C15 C16 C21 69.59(18) . . . . ?
C10 C15 C16 C21 -110.84(14) . . . . ?
C14 C15 C16 C20 -167.35(14) . . . . ?
C10 C15 C16 C20 12.22(16) . . . . ?
C14 C15 C16 S17 -53.21(17) . . . . ?
C10 C15 C16 S17 126.36(12) . . . . ?
C21 C16 S17 C18 130.36(11) . . . . ?
C15 C16 S17 C18 -105.89(11) . . . . ?
C20 C16 S17 C18 6.86(10) . . . . ?
C16 S17 C18 C19 -6.47(13) . . . . ?
S17 C18 C19 C20 3.72(18) . . . . ?
N4 N3 C20 C19 -142.00(12) . . . . ?
B1 N3 C20 C19 42.75(19) . . . . ?
N4 N3 C20 C16 96.73(14) . . . . ?
B1 N3 C20 C16 -78.52(18) . . . . ?
N4 N3 C20 B2 -16.16(15) . . . . ?
B1 N3 C20 B2 168.59(14) . . . . ?
C18 C19 C20 N3 -122.36(14) . . . . ?
C18 C19 C20 C16 1.90(18) . . . . ?
C18 C19 C20 B2 120.42(15) . . . . ?
C21 C16 C20 N3 -4.21(16) . . . . ?
C15 C16 C20 N3 -126.62(12) . . . . ?
S17 C16 C20 N3 117.66(11) . . . . ?
C21 C16 C20 C19 -127.90(13) . . . . ?
C15 C16 C20 C19 109.69(13) . . . . ?
S17 C16 C20 C19 -6.03(13) . . . . ?
C21 C16 C20 B2 106.51(13) . . . . ?
C15 C16 C20 B2 -15.90(14) . . . . ?
S17 C16 C20 B2 -131.62(10) . . . . ?
C10 B2 C20 N3 132.22(11) . . . . ?
N5 B2 C20 N3 16.69(13) . . . . ?
C26 B2 C20 N3 -96.12(14) . . . . ?
C10 B2 C20 C19 -105.39(14) . . . . ?
N5 B2 C20 C19 139.09(12) . . . . ?
C26 B2 C20 C19 26.27(18) . . . . ?
C10 B2 C20 C16 14.13(14) . . . . ?
N5 B2 C20 C16 -101.39(12) . . . . ?
C26 B2 C20 C16 145.80(12) . . . . ?
C15 C16 C21 C22 -171.39(13) . . . . ?
C20 C16 C21 C22 70.43(17) . . . . ?
S17 C16 C21 C22 -49.38(17) . . . . ?
C15 C16 C21 C25 13.53(19) . . . . ?
C20 C16 C21 C25 -104.66(16) . . . . ?
S17 C16 C21 C25 135.53(12) . . . . ?
C25 C21 C22 C43 176.41(14) . . . . ?
C16 C21 C22 C43 0.8(2) . . . . ?
C25 C21 C22 S23 1.10(16) . . . . ?
C16 C21 C22 S23 -174.52(11) . . . . ?
C21 C22 S23 C24 -0.91(12) . . . . ?
C43 C22 S23 C24 -176.74(12) . . . . ?
C22 S23 C24 C25 0.46(13) . . . . ?
S23 C24 C25 C21 0.09(17) . . . . ?
C22 C21 C25 C24 -0.78(19) . . . . ?
C16 C21 C25 C24 174.83(13) . . . . ?
C10 B2 C26 C27 14.8(2) . . . . ?
N5 B2 C26 C27 146.19(13) . . . . ?
C20 B2 C26 C27 -108.14(16) . . . . ?
C10 B2 C26 C31 -169.70(14) . . . . ?
N5 B2 C26 C31 -38.29(18) . . . . ?
C20 B2 C26 C31 67.38(18) . . . . ?
C31 C26 C27 C28 0.4(2) . . . . ?
B2 C26 C27 C28 176.15(14) . . . . ?
C26 C27 C28 C29 -0.8(2) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C26 -0.2(3) . . . . ?
C27 C26 C31 C30 0.1(2) . . . . ?
B2 C26 C31 C30 -175.72(15) . . . . ?
N3 B1 C32 C37 -156.23(14) . . . . ?
C38 B1 C32 C37 20.8(2) . . . . ?
N3 B1 C32 C33 26.4(2) . . . . ?
C38 B1 C32 C33 -156.50(14) . . . . ?
C37 C32 C33 C34 -0.1(2) . . . . ?
B1 C32 C33 C34 177.28(15) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C32 0.5(2) . . . . ?
C33 C32 C37 C36 -0.3(2) . . . . ?
B1 C32 C37 C36 -177.83(14) . . . . ?
N3 B1 C38 C39 -127.37(16) . . . . ?
C32 B1 C38 C39 55.5(2) . . . . ?
N3 B1 C38 C43 62.35(19) . . . . ?
C32 B1 C38 C43 -114.77(16) . . . . ?
C43 C38 C39 C40 -0.5(2) . . . . ?
B1 C38 C39 C40 -170.81(14) . . . . ?
C38 C39 C40 C41 1.6(2) . . . . ?
C39 C40 C41 C42 -0.8(2) . . . . ?
C40 C41 C42 C43 -1.1(2) . . . . ?
C41 C42 C43 C38 2.2(2) . . . . ?
C41 C42 C43 C22 178.82(14) . . . . ?
C39 C38 C43 C42 -1.4(2) . . . . ?
B1 C38 C43 C42 169.38(14) . . . . ?
C39 C38 C43 C22 -178.06(13) . . . . ?
B1 C38 C43 C22 -7.3(2) . . . . ?
C21 C22 C43 C42 114.95(18) . . . . ?
S23 C22 C43 C42 -70.07(17) . . . . ?
C21 C22 C43 C38 -68.4(2) . . . . ?
S23 C22 C43 C38 106.61(14) . . . . ?
C49_1 C44_1 C45_1 C46_1 -0.3(3) . . . . ?
C44_1 C45_1 C46_1 C47_1 0.7(3) . . . . ?
C45_1 C46_1 C47_1 C48_1 -0.6(3) . . . . ?
C46_1 C47_1 C48_1 C49_1 0.1(3) . . . . ?
C45_1 C44_1 C49_1 C48_1 -0.1(3) . . . . ?
C47_1 C48_1 C49_1 C44_1 0.2(3) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.042


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2126042'
loop_
_audit_author_name
_audit_author_address
'Sonja Fuchs'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 B2 S2'
_chemical_formula_sum            'C36 H30 B2 S2'
_chemical_formula_weight         548.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   14.644(7)
_cell_length_b                   11.056(4)
_cell_length_c                   17.829(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.90(2)
_cell_angle_gamma                90
_cell_volume                     2876(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2082
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      21.00


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            12973
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         26.777
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3064
_reflns_number_gt                2001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+3.6665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3064
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.66370(19) 0.1769(2) 0.30746(15) 0.0184(6) Uani 1 1 d . . . . .
B1 B 0.6127(2) 0.2739(3) 0.25465(18) 0.0188(7) Uani 1 1 d . . . . .
C3 C 0.6606(2) -0.0296(3) 0.35572(16) 0.0242(7) Uani 1 1 d . . . . .
H3 H 0.633235 -0.107594 0.353747 0.029 Uiso 1 1 calc R U . . .
C2 C 0.6281(2) 0.0591(3) 0.30556(16) 0.0233(7) Uani 1 1 d . . . . .
H2 H 0.579959 0.039431 0.268456 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7331(2) -0.0048(3) 0.40906(16) 0.0246(7) Uani 1 1 d . . . . .
C5 C 0.7696(2) 0.1114(3) 0.41078(16) 0.0248(7) Uani 1 1 d . . . . .
H5 H 0.818986 0.129485 0.447078 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7369(2) 0.2020(3) 0.36183(15) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.7844(2) 0.3241(3) 0.36846(18) 0.0315(8) Uani 1 1 d . . . . .
H7A H 0.844147 0.315223 0.397079 0.047 Uiso 1 1 calc R U . . .
H7B H 0.746550 0.380922 0.394516 0.047 Uiso 1 1 calc R U . . .
H7C H 0.792981 0.355113 0.318044 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7719(2) -0.1006(3) 0.46179(18) 0.0335(8) Uani 1 1 d . . . . .
H8A H 0.772275 -0.071618 0.513751 0.050 Uiso 1 1 calc R U . . .
H8B H 0.834706 -0.119345 0.450525 0.050 Uiso 1 1 calc R U . . .
H8C H 0.734141 -0.173711 0.455620 0.050 Uiso 1 1 calc R U . . .
C10 C 0.57790(18) 0.2406(2) 0.17242(15) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.6112(2) 0.1390(2) 0.13149(15) 0.0191(6) Uani 1 1 d . . . . .
H11 H 0.657491 0.085508 0.152280 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5702(2) 0.1270(3) 0.06047(17) 0.0238(7) Uani 1 1 d . . . . .
H12 H 0.584328 0.065405 0.026173 0.029 Uiso 1 1 calc R U . . .
S4 S 0.48942(5) 0.23829(7) 0.04090(4) 0.0237(2) Uani 1 1 d . . . . .
C13 C 0.51114(19) 0.3031(2) 0.12801(15) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.4582(2) 0.4104(2) 0.14862(15) 0.0181(6) Uani 1 1 d . . . . .
C15 C 0.4663(2) 0.5216(2) 0.11169(15) 0.0200(6) Uani 1 1 d . . . . .
H15 H 0.501732 0.526619 0.069588 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4239(2) 0.6222(3) 0.13562(17) 0.0288(7) Uani 1 1 d . . . . .
H16 H 0.428884 0.696581 0.109640 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3739(2) 0.6165(3) 0.19709(17) 0.0262(7) Uani 1 1 d . . . . .
H17 H 0.345371 0.687344 0.214212 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3647(2) 0.5077(2) 0.23439(16) 0.0206(6) Uani 1 1 d . . . . .
H18 H 0.330283 0.505447 0.277180 0.025 Uiso 1 1 calc R U . . .
C19 C 0.40456(19) 0.4018(2) 0.21083(15) 0.0173(6) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.402(4) . ?
C1 C6 1.410(4) . ?
C1 B1 1.573(4) . ?
B1 C10 1.555(4) . ?
B1 C19 1.572(4) 2_655 ?
C3 C2 1.384(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C8 1.496(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.519(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C13 1.388(4) . ?
C10 C11 1.447(4) . ?
C11 C12 1.361(4) . ?
C11 H11 0.9500 . ?
C12 S4 1.722(3) . ?
C12 H12 0.9500 . ?
S4 C13 1.715(3) . ?
C13 C14 1.480(4) . ?
C14 C15 1.405(4) . ?
C14 C19 1.416(4) . ?
C15 C16 1.360(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?

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
C2 C1 C6 117.3(3) . . ?
C2 C1 B1 117.5(3) . . ?
C6 C1 B1 124.9(3) . . ?
C10 B1 C19 122.1(3) . 2_655 ?
C10 B1 C1 120.2(3) . . ?
C19 B1 C1 117.6(2) 2_655 . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C8 121.1(3) . . ?
C3 C4 C8 121.1(3) . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 117.6(3) . . ?
C1 C6 C7 123.0(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C10 C11 110.5(2) . . ?
C13 C10 B1 125.3(3) . . ?
C11 C10 B1 124.2(3) . . ?
C12 C11 C10 113.8(3) . . ?
C12 C11 H11 123.1 . . ?
C10 C11 H11 123.1 . . ?
C11 C12 S4 111.1(2) . . ?
C11 C12 H12 124.4 . . ?
S4 C12 H12 124.4 . . ?
C13 S4 C12 92.51(14) . . ?
C10 C13 C14 128.0(3) . . ?
C10 C13 S4 112.0(2) . . ?
C14 C13 S4 119.9(2) . . ?
C15 C14 C19 120.0(3) . . ?
C15 C14 C13 121.2(3) . . ?
C19 C14 C13 118.6(2) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 117.2(2) . . ?
C18 C19 B1 123.7(2) . 2_655 ?
C14 C19 B1 119.0(2) . 2_655 ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 B1 C10 -42.3(4) . . . . ?
C6 C1 B1 C10 144.3(3) . . . . ?
C2 C1 B1 C19 135.4(3) . . . 2_655 ?
C6 C1 B1 C19 -38.0(4) . . . 2_655 ?
C4 C3 C2 C1 -2.2(4) . . . . ?
C6 C1 C2 C3 1.8(4) . . . . ?
B1 C1 C2 C3 -172.1(3) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C8 -177.4(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C8 C4 C5 C6 178.6(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
B1 C1 C6 C5 172.8(3) . . . . ?
C2 C1 C6 C7 177.7(3) . . . . ?
B1 C1 C6 C7 -8.9(4) . . . . ?
C19 B1 C10 C13 -17.0(4) 2_655 . . . ?
C1 B1 C10 C13 160.5(3) . . . . ?
C19 B1 C10 C11 163.0(3) 2_655 . . . ?
C1 B1 C10 C11 -19.4(4) . . . . ?
C13 C10 C11 C12 -0.5(3) . . . . ?
B1 C10 C11 C12 179.5(3) . . . . ?
C10 C11 C12 S4 -0.2(3) . . . . ?
C11 C12 S4 C13 0.7(2) . . . . ?
C11 C10 C13 C14 178.6(3) . . . . ?
B1 C10 C13 C14 -1.4(5) . . . . ?
C11 C10 C13 S4 0.9(3) . . . . ?
B1 C10 C13 S4 -179.0(2) . . . . ?
C12 S4 C13 C10 -0.9(2) . . . . ?
C12 S4 C13 C14 -178.8(2) . . . . ?
C10 C13 C14 C15 116.5(3) . . . . ?
S4 C13 C14 C15 -66.0(3) . . . . ?
C10 C13 C14 C19 -58.4(4) . . . . ?
S4 C13 C14 C19 119.1(3) . . . . ?
C19 C14 C15 C16 0.8(4) . . . . ?
C13 C14 C15 C16 -174.0(3) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C14 2.4(4) . . . . ?
C17 C18 C19 B1 -172.9(3) . . . 2_655 ?
C15 C14 C19 C18 -2.5(4) . . . . ?
C13 C14 C19 C18 172.4(2) . . . . ?
C15 C14 C19 B1 173.0(2) . . . 2_655 ?
C13 C14 C19 B1 -12.0(4) . . . 2_655 ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.074


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2126041'
loop_
_audit_author_name
_audit_author_address
'Sonja Fuchs'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2j (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 B2 S2'
_chemical_formula_sum            'C32 H22 B2 S2'
_chemical_formula_weight         492.23

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.42010(10)
_cell_length_b                   17.97960(10)
_cell_length_c                   12.12770(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.1200(10)
_cell_angle_gamma                90
_cell_volume                     2490.16(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    55029
_cell_measurement_theta_min      2.4660
_cell_measurement_theta_max      77.2850


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    2.074
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK 
scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 -1 0.0788
1 2 -1 0.1058
-1 -2 1 0.1045
0 -1 0 0.0577
0 1 0 0.0781
-2 -1 1 0.0981
1 -2 -1 0.0738
1 -1 -1 0.0926
-1 1 1 0.0918
0 -2 -1 0.0769
-2 0 1 0.0889
-1 -2 -1 0.0852
1 2 1 0.1049
0 1 1 0.1111
2 1 0 0.0964
-2 -2 -1 0.0958
1 0 1 0.1033
-1 0 -1 0.0992
0 0 1 0.1134
0 0 -1 0.1275
-1 0 2 0.0941
-2 1 -2 0.0997
2 -1 2 0.1000
-1 2 -1 0.0965
-1 4 0 0.0676
3 5 -1 0.0768
0 5 1 0.0778
-2 1 4 0.0909

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (PhotonJet)'
_diffrn_measurement_device_type  'Rigaku OD XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'HPAD area detector (HyPix 6000)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            57553
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         77.330
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10291
_reflns_number_gt                10287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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. Refined as a 2-component twin (rotation
around [0 0 1], matrix: twin -1 0 0 0 -1 0 0.004 0 1). 
The BASF parameter was refined to 7.4°.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+0.4838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(8)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10291
_refine_ls_number_parameters     650
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.7139(2) 0.24341(15) 0.1094(2) 0.0157(5) Uani 1 1 d . . . . .
B2 B 0.5013(2) 0.23120(15) 0.2190(2) 0.0150(5) Uani 1 1 d . . . . .
B3 B 0.9775(2) 0.75336(15) 0.3937(2) 0.0159(5) Uani 1 1 d . . . . .
B4 B 0.7642(2) 0.76698(15) 0.2830(2) 0.0148(5) Uani 1 1 d . . . . .
C1_1 C 0.7775(2) 0.16741(13) 0.12778(19) 0.0155(4) Uani 1 1 d . . . . .
C2_1 C 0.7417(2) 0.10188(14) 0.0748(2) 0.0169(5) Uani 1 1 d . . . . .
H2_1 H 0.672829 0.102508 0.030702 0.020 Uiso 1 1 calc R U . . .
C3_1 C 0.8046(2) 0.03595(13) 0.0853(2) 0.0193(5) Uani 1 1 d . . . . .
H3_1 H 0.778016 -0.007878 0.049401 0.023 Uiso 1 1 calc R U . . .
C4_1 C 0.9066(2) 0.03421(14) 0.1486(2) 0.0215(5) Uani 1 1 d . . . . .
H4_1 H 0.950730 -0.010430 0.154413 0.026 Uiso 1 1 calc R U . . .
C5_1 C 0.9436(2) 0.09802(15) 0.2031(2) 0.0225(5) Uani 1 1 d . . . . .
H5_1 H 1.012494 0.096982 0.247031 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.8793(2) 0.16353(14) 0.1931(2) 0.0192(5) Uani 1 1 d . . . . .
H6_1 H 0.904901 0.206703 0.231319 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.74475(19) 0.31245(13) 0.1837(2) 0.0155(4) Uani 1 1 d . . . . .
C2_2 C 0.73771(19) 0.31389(14) 0.2996(2) 0.0167(4) Uani 1 1 d . . . . .
C3_2 C 0.7878(2) 0.37402(15) 0.3590(2) 0.0202(5) Uani 1 1 d . . . . .
H3_2 H 0.781902 0.375331 0.437074 0.024 Uiso 1 1 calc R U . . .
C4_2 C 0.8447(2) 0.43037(15) 0.3046(2) 0.0243(5) Uani 1 1 d . . . . .
H4_2 H 0.882015 0.468813 0.345347 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.8480(2) 0.43131(15) 0.1902(2) 0.0241(5) Uani 1 1 d . . . . .
H5_2 H 0.884869 0.471276 0.152639 0.029 Uiso 1 1 calc R U . . .
C6_2 C 0.7969(2) 0.37344(14) 0.1307(2) 0.0191(5) Uani 1 1 d . . . . .
H6_2 H 0.797449 0.375291 0.052392 0.023 Uiso 1 1 calc R U . . .
C1_3 C 0.6748(2) 0.25470(13) 0.35774(19) 0.0166(4) Uani 1 1 d . . . . .
S2_3 S 0.72601(6) 0.22447(4) 0.48423(5) 0.02333(14) Uani 1 1 d . . . . .
C3_3 C 0.6178(2) 0.15835(15) 0.4947(2) 0.0235(5) Uani 1 1 d . . . . .
H3_3 H 0.608383 0.125918 0.555857 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.5474(2) 0.15847(14) 0.4040(2) 0.0180(5) Uani 1 1 d . . . . .
H4_3 H 0.483956 0.124834 0.394698 0.022 Uiso 1 1 calc R U . . .
C5_3 C 0.5776(2) 0.21430(13) 0.32312(19) 0.0167(4) Uani 1 1 d . . . . .
C1_4 C 0.4333(2) 0.16669(13) 0.15927(19) 0.0162(4) Uani 1 1 d . . . . .
C2_4 C 0.3325(2) 0.18222(15) 0.0963(2) 0.0197(5) Uani 1 1 d . . . . .
H2_4 H 0.312080 0.232500 0.081834 0.024 Uiso 1 1 calc R U . . .
C3_4 C 0.2619(2) 0.12534(17) 0.0548(2) 0.0253(5) Uani 1 1 d . . . . .
H3_4 H 0.193418 0.136997 0.013688 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.2922(3) 0.05144(17) 0.0739(2) 0.0283(6) Uani 1 1 d . . . . .
H4_4 H 0.244249 0.012543 0.046021 0.034 Uiso 1 1 calc R U . . .
C5_4 C 0.3927(3) 0.03465(14) 0.1336(2) 0.0246(6) Uani 1 1 d . . . . .
H5_4 H 0.413944 -0.015774 0.145844 0.030 Uiso 1 1 calc R U . . .
C6_4 C 0.4625(2) 0.09172(14) 0.1758(2) 0.0184(5) Uani 1 1 d . . . . .
H6_4 H 0.531079 0.079562 0.216434 0.022 Uiso 1 1 calc R U . . .
C1_5 C 0.47301(19) 0.31463(13) 0.18985(19) 0.0152(4) Uani 1 1 d . . . . .
C2_5 C 0.4854(2) 0.34769(13) 0.0849(2) 0.0151(4) Uani 1 1 d . . . . .
C3_5 C 0.4416(2) 0.41972(13) 0.0663(2) 0.0166(4) Uani 1 1 d . . . . .
H3_5 H 0.449735 0.441731 -0.004480 0.020 Uiso 1 1 calc R U . . .
C4_5 C 0.3865(2) 0.45914(14) 0.1500(2) 0.0213(5) Uani 1 1 d . . . . .
H4_5 H 0.355822 0.507335 0.135896 0.026 Uiso 1 1 calc R U . . .
C5_5 C 0.3763(2) 0.42780(15) 0.2548(2) 0.0214(5) Uani 1 1 d . . . . .
H5_5 H 0.339482 0.454686 0.312600 0.026 Uiso 1 1 calc R U . . .
C6_5 C 0.4204(2) 0.35704(14) 0.2740(2) 0.0185(5) Uani 1 1 d . . . . .
H6_5 H 0.415015 0.336570 0.346054 0.022 Uiso 1 1 calc R U . . .
C1_6 C 0.5456(2) 0.30725(13) -0.00319(19) 0.0156(4) Uani 1 1 d . . . . .
S2_6 S 0.49537(5) 0.31618(3) -0.13671(5) 0.01873(12) Uani 1 1 d . . . . .
C3_6 C 0.5957(2) 0.25287(15) -0.1849(2) 0.0211(5) Uani 1 1 d . . . . .
H3_6 H 0.602837 0.238737 -0.260091 0.025 Uiso 1 1 calc R U . . .
C4_6 C 0.6636(2) 0.22555(14) -0.1021(2) 0.0187(5) Uani 1 1 d . . . . .
H4_6 H 0.722932 0.189364 -0.113517 0.022 Uiso 1 1 calc R U . . .
C5_6 C 0.6371(2) 0.25655(13) 0.00472(19) 0.0155(4) Uani 1 1 d . . . . .
C1_7 C 1.0413(2) 0.82908(13) 0.3705(2) 0.0170(4) Uani 1 1 d . . . . .
C2_7 C 1.0072(2) 0.89627(14) 0.4206(2) 0.0182(5) Uani 1 1 d . . . . .
H2_7 H 0.942803 0.896408 0.470070 0.022 Uiso 1 1 calc R U . . .
C3_7 C 1.0657(2) 0.96238(14) 0.3991(2) 0.0211(5) Uani 1 1 d . . . . .
H3_7 H 1.040617 1.007128 0.433354 0.025 Uiso 1 1 calc R U . . .
C4_7 C 1.1606(2) 0.96347(15) 0.3279(2) 0.0231(5) Uani 1 1 d . . . . .
H4_7 H 1.200558 1.008779 0.313446 0.028 Uiso 1 1 calc R U . . .
C5_7 C 1.1971(2) 0.89772(15) 0.2777(2) 0.0239(5) Uani 1 1 d . . . . .
H5_7 H 1.262243 0.897967 0.229079 0.029 Uiso 1 1 calc R U . . .
C6_7 C 1.1378(2) 0.83185(14) 0.2990(2) 0.0204(5) Uani 1 1 d . . . . .
H6_7 H 1.163295 0.787364 0.264252 0.024 Uiso 1 1 calc R U . . .
C1_8 C 0.9007(2) 0.74233(13) 0.4981(2) 0.0167(4) Uani 1 1 d . . . . .
C2_8 C 0.8078(2) 0.69280(14) 0.50718(19) 0.0160(4) Uani 1 1 d . . . . .
S3_8 S 0.75842(5) 0.68554(3) 0.64082(5) 0.01944(12) Uani 1 1 d . . . . .
C4_8 C 0.8605(2) 0.74829(16) 0.6878(2) 0.0224(5) Uani 1 1 d . . . . .
H4_8 H 0.868680 0.762932 0.762723 0.027 Uiso 1 1 calc R U . . .
C5_8 C 0.9281(2) 0.77430(15) 0.6040(2) 0.0200(5) Uani 1 1 d . . . . .
H5_8 H 0.988042 0.810308 0.614361 0.024 Uiso 1 1 calc R U . . .
C1_9 C 0.7445(2) 0.65271(13) 0.4200(2) 0.0160(4) Uani 1 1 d . . . . .
C2_9 C 0.7331(2) 0.68472(14) 0.3143(2) 0.0157(4) Uani 1 1 d . . . . .
C3_9 C 0.6761(2) 0.64331(14) 0.2317(2) 0.0193(5) Uani 1 1 d . . . . .
H3_9 H 0.671936 0.662897 0.159043 0.023 Uiso 1 1 calc R U . . .
C4_9 C 0.6258(2) 0.57470(14) 0.2534(2) 0.0223(5) Uani 1 1 d . . . . .
H4_9 H 0.585571 0.548520 0.196795 0.027 Uiso 1 1 calc R U . . .
C5_9 C 0.6347(2) 0.54450(14) 0.3586(2) 0.0217(5) Uani 1 1 d . . . . .
H5_9 H 0.598742 0.498045 0.374264 0.026 Uiso 1 1 calc R U . . .
C6_9 C 0.6959(2) 0.58186(13) 0.4411(2) 0.0161(4) Uani 1 1 d . . . . .
H6_9 H 0.705003 0.559686 0.511718 0.019 Uiso 1 1 calc R U . . .
C1_10 C 0.6981(2) 0.83308(13) 0.34026(19) 0.0156(4) Uani 1 1 d . . . . .
C2_10 C 0.5943(2) 0.81992(15) 0.40019(19) 0.0185(5) Uani 1 1 d . . . . .
H2_10 H 0.570346 0.770194 0.414026 0.022 Uiso 1 1 calc R U . . .
C3_10 C 0.5265(2) 0.87840(16) 0.4393(2) 0.0240(5) Uani 1 1 d . . . . .
H3_10 H 0.455685 0.868435 0.477522 0.029 Uiso 1 1 calc R U . . .
C4_10 C 0.5623(3) 0.95170(16) 0.4226(2) 0.0261(6) Uani 1 1 d . . . . .
H4_10 H 0.515793 0.991664 0.449128 0.031 Uiso 1 1 calc R U . . .
C5_10 C 0.6658(3) 0.96610(14) 0.3672(2) 0.0232(5) Uani 1 1 d . . . . .
H5_10 H 0.691504 1.015922 0.357450 0.028 Uiso 1 1 calc R U . . .
C6_10 C 0.7322(2) 0.90742(13) 0.3257(2) 0.0175(5) Uani 1 1 d . . . . .
H6_10 H 0.802307 0.917990 0.286690 0.021 Uiso 1 1 calc R U . . .
C1_11 C 0.8413(2) 0.78196(13) 0.17915(19) 0.0158(4) Uani 1 1 d . . . . .
C2_11 C 0.9374(2) 0.74000(14) 0.1463(2) 0.0174(4) Uani 1 1 d . . . . .
S3_11 S 0.99223(6) 0.77005(4) 0.02162(5) 0.02422(14) Uani 1 1 d . . . . .
C4_11 C 0.8860(3) 0.83768(15) 0.0088(2) 0.0242(5) Uani 1 1 d . . . . .
H4_11 H 0.878723 0.870364 -0.052419 0.029 Uiso 1 1 calc R U . . .
C5_11 C 0.8143(2) 0.83792(13) 0.0978(2) 0.0175(4) Uani 1 1 d . . . . .
H5_11 H 0.751504 0.872117 0.105832 0.021 Uiso 1 1 calc R U . . .
C1_12 C 0.9963(2) 0.67977(13) 0.2060(2) 0.0170(4) Uani 1 1 d . . . . .
C2_12 C 1.0061(2) 0.68300(13) 0.3218(2) 0.0163(4) Uani 1 1 d . . . . .
C3_12 C 1.0550(2) 0.62083(14) 0.3759(2) 0.0196(5) Uani 1 1 d . . . . .
H3_12 H 1.057881 0.620132 0.454168 0.023 Uiso 1 1 calc R U . . .
C4_12 C 1.0991(2) 0.56044(15) 0.3172(3) 0.0248(5) Uani 1 1 d . . . . .
H4_12 H 1.133321 0.519722 0.355411 0.030 Uiso 1 1 calc R U . . .
C5_12 C 1.0929(2) 0.55986(15) 0.2033(3) 0.0259(6) Uani 1 1 d . . . . .
H5_12 H 1.124781 0.519258 0.163149 0.031 Uiso 1 1 calc R U . . .
C6_12 C 1.0414(2) 0.61730(15) 0.1484(2) 0.0223(5) Uani 1 1 d . . . . .
H6_12 H 1.035386 0.615542 0.070339 0.027 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C5_6 1.559(3) . ?
B1 C1_1 1.563(3) . ?
B1 C1_2 1.574(3) . ?
B2 C5_3 1.562(3) . ?
B2 C1_4 1.572(3) . ?
B2 C1_5 1.575(4) . ?
B3 C1_8 1.555(3) . ?
B3 C1_7 1.569(3) . ?
B3 C2_12 1.571(3) . ?
B4 C1_11 1.562(3) . ?
B4 C2_9 1.568(3) . ?
B4 C1_10 1.571(3) . ?
C1_1 C2_1 1.403(3) . ?
C1_1 C6_1 1.407(3) . ?
C2_1 C3_1 1.392(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.394(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.389(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.393(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C6_2 1.404(3) . ?
C1_2 C2_2 1.409(3) . ?
C2_2 C3_2 1.419(3) . ?
C2_2 C1_3 1.465(3) . ?
C3_2 C4_2 1.373(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.387(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.394(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C5_3 1.391(3) . ?
C1_3 S2_3 1.728(2) . ?
S2_3 C3_3 1.720(3) . ?
C3_3 C4_3 1.361(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.446(3) . ?
C4_3 H4_3 0.9500 . ?
C1_4 C6_4 1.403(3) . ?
C1_4 C2_4 1.408(3) . ?
C2_4 C3_4 1.396(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.392(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.389(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.396(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.410(3) . ?
C1_5 C2_5 1.412(3) . ?
C2_5 C3_5 1.406(3) . ?
C2_5 C1_6 1.464(3) . ?
C3_5 C4_5 1.390(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.396(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.388(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C5_6 1.390(3) . ?
C1_6 S2_6 1.724(2) . ?
S2_6 C3_6 1.718(3) . ?
C3_6 C4_6 1.359(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.443(3) . ?
C4_6 H4_6 0.9500 . ?
C1_7 C6_7 1.405(3) . ?
C1_7 C2_7 1.407(3) . ?
C2_7 C3_7 1.389(4) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.388(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.394(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.389(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.390(3) . ?
C1_8 C5_8 1.441(3) . ?
C2_8 C1_9 1.468(3) . ?
C2_8 S3_8 1.722(2) . ?
S3_8 C4_8 1.719(3) . ?
C4_8 C5_8 1.361(4) . ?
C4_8 H4_8 0.9500 . ?
C5_8 H5_8 0.9500 . ?
C1_9 C2_9 1.412(3) . ?
C1_9 C6_9 1.413(3) . ?
C2_9 C3_9 1.407(3) . ?
C3_9 C4_9 1.386(4) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.390(4) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.393(4) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C6_10 1.404(3) . ?
C1_10 C2_10 1.411(3) . ?
C2_10 C3_10 1.390(4) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.395(4) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.385(4) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.394(3) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_11 C2_11 1.391(3) . ?
C1_11 C5_11 1.442(3) . ?
C2_11 C1_12 1.466(3) . ?
C2_11 S3_11 1.724(2) . ?
S3_11 C4_11 1.724(3) . ?
C4_11 C5_11 1.356(4) . ?
C4_11 H4_11 0.9500 . ?
C5_11 H5_11 0.9500 . ?
C1_12 C2_12 1.409(3) . ?
C1_12 C6_12 1.419(3) . ?
C2_12 C3_12 1.411(3) . ?
C3_12 C4_12 1.393(4) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.384(4) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.362(4) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?

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
C5_6 B1 C1_1 120.6(2) . . ?
C5_6 B1 C1_2 118.1(2) . . ?
C1_1 B1 C1_2 120.3(2) . . ?
C5_3 B2 C1_4 120.2(2) . . ?
C5_3 B2 C1_5 118.7(2) . . ?
C1_4 B2 C1_5 119.9(2) . . ?
C1_8 B3 C1_7 121.3(2) . . ?
C1_8 B3 C2_12 117.9(2) . . ?
C1_7 B3 C2_12 120.1(2) . . ?
C1_11 B4 C2_9 119.1(2) . . ?
C1_11 B4 C1_10 119.9(2) . . ?
C2_9 B4 C1_10 119.8(2) . . ?
C2_1 C1_1 C6_1 117.1(2) . . ?
C2_1 C1_1 B1 122.3(2) . . ?
C6_1 C1_1 B1 120.5(2) . . ?
C3_1 C2_1 C1_1 121.5(2) . . ?
C3_1 C2_1 H2_1 119.2 . . ?
C1_1 C2_1 H2_1 119.2 . . ?
C2_1 C3_1 C4_1 120.0(2) . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 119.7(2) . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C4_1 C5_1 C6_1 119.9(2) . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C5_1 C6_1 C1_1 121.7(2) . . ?
C5_1 C6_1 H6_1 119.2 . . ?
C1_1 C6_1 H6_1 119.2 . . ?
C6_2 C1_2 C2_2 117.9(2) . . ?
C6_2 C1_2 B1 116.7(2) . . ?
C2_2 C1_2 B1 125.0(2) . . ?
C1_2 C2_2 C3_2 119.8(2) . . ?
C1_2 C2_2 C1_3 119.7(2) . . ?
C3_2 C2_2 C1_3 120.5(2) . . ?
C4_2 C3_2 C2_2 120.6(2) . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C3_2 C4_2 C5_2 120.2(2) . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C4_2 C5_2 C6_2 119.8(3) . . ?
C4_2 C5_2 H5_2 120.1 . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C5_2 C6_2 C1_2 121.5(2) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C1_2 C6_2 H6_2 119.2 . . ?
C5_3 C1_3 C2_2 128.7(2) . . ?
C5_3 C1_3 S2_3 111.83(19) . . ?
C2_2 C1_3 S2_3 119.36(18) . . ?
C3_3 S2_3 C1_3 92.36(12) . . ?
C4_3 C3_3 S2_3 111.3(2) . . ?
C4_3 C3_3 H3_3 124.4 . . ?
S2_3 C3_3 H3_3 124.4 . . ?
C3_3 C4_3 C5_3 114.1(2) . . ?
C3_3 C4_3 H4_3 123.0 . . ?
C5_3 C4_3 H4_3 123.0 . . ?
C1_3 C5_3 C4_3 110.4(2) . . ?
C1_3 C5_3 B2 125.9(2) . . ?
C4_3 C5_3 B2 123.4(2) . . ?
C6_4 C1_4 C2_4 117.5(2) . . ?
C6_4 C1_4 B2 121.8(2) . . ?
C2_4 C1_4 B2 120.4(2) . . ?
C3_4 C2_4 C1_4 121.4(2) . . ?
C3_4 C2_4 H2_4 119.3 . . ?
C1_4 C2_4 H2_4 119.3 . . ?
C4_4 C3_4 C2_4 119.7(3) . . ?
C4_4 C3_4 H3_4 120.1 . . ?
C2_4 C3_4 H3_4 120.1 . . ?
C5_4 C4_4 C3_4 119.9(2) . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.1(2) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 121.3(2) . . ?
C5_4 C6_4 H6_4 119.4 . . ?
C1_4 C6_4 H6_4 119.4 . . ?
C6_5 C1_5 C2_5 118.0(2) . . ?
C6_5 C1_5 B2 116.1(2) . . ?
C2_5 C1_5 B2 125.6(2) . . ?
C3_5 C2_5 C1_5 119.7(2) . . ?
C3_5 C2_5 C1_6 120.5(2) . . ?
C1_5 C2_5 C1_6 119.8(2) . . ?
C4_5 C3_5 C2_5 120.9(2) . . ?
C4_5 C3_5 H3_5 119.5 . . ?
C2_5 C3_5 H3_5 119.5 . . ?
C3_5 C4_5 C5_5 119.9(2) . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C6_5 C5_5 C4_5 119.5(2) . . ?
C6_5 C5_5 H5_5 120.3 . . ?
C4_5 C5_5 H5_5 120.3 . . ?
C5_5 C6_5 C1_5 122.0(2) . . ?
C5_5 C6_5 H6_5 119.0 . . ?
C1_5 C6_5 H6_5 119.0 . . ?
C5_6 C1_6 C2_5 129.0(2) . . ?
C5_6 C1_6 S2_6 111.99(17) . . ?
C2_5 C1_6 S2_6 118.87(17) . . ?
C3_6 S2_6 C1_6 92.13(12) . . ?
C4_6 C3_6 S2_6 111.56(19) . . ?
C4_6 C3_6 H3_6 124.2 . . ?
S2_6 C3_6 H3_6 124.2 . . ?
C3_6 C4_6 C5_6 113.8(2) . . ?
C3_6 C4_6 H4_6 123.1 . . ?
C5_6 C4_6 H4_6 123.1 . . ?
C1_6 C5_6 C4_6 110.5(2) . . ?
C1_6 C5_6 B1 125.2(2) . . ?
C4_6 C5_6 B1 123.7(2) . . ?
C6_7 C1_7 C2_7 117.0(2) . . ?
C6_7 C1_7 B3 120.4(2) . . ?
C2_7 C1_7 B3 122.6(2) . . ?
C3_7 C2_7 C1_7 121.3(2) . . ?
C3_7 C2_7 H2_7 119.3 . . ?
C1_7 C2_7 H2_7 119.3 . . ?
C4_7 C3_7 C2_7 120.4(2) . . ?
C4_7 C3_7 H3_7 119.8 . . ?
C2_7 C3_7 H3_7 119.8 . . ?
C3_7 C4_7 C5_7 119.6(2) . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C6_7 C5_7 C4_7 119.7(2) . . ?
C6_7 C5_7 H5_7 120.1 . . ?
C4_7 C5_7 H5_7 120.1 . . ?
C5_7 C6_7 C1_7 121.9(2) . . ?
C5_7 C6_7 H6_7 119.0 . . ?
C1_7 C6_7 H6_7 119.0 . . ?
C2_8 C1_8 C5_8 110.5(2) . . ?
C2_8 C1_8 B3 125.3(2) . . ?
C5_8 C1_8 B3 123.6(2) . . ?
C1_8 C2_8 C1_9 129.2(2) . . ?
C1_8 C2_8 S3_8 111.99(18) . . ?
C1_9 C2_8 S3_8 118.58(18) . . ?
C4_8 S3_8 C2_8 92.25(12) . . ?
C5_8 C4_8 S3_8 111.3(2) . . ?
C5_8 C4_8 H4_8 124.3 . . ?
S3_8 C4_8 H4_8 124.3 . . ?
C4_8 C5_8 C1_8 114.0(2) . . ?
C4_8 C5_8 H5_8 123.0 . . ?
C1_8 C5_8 H5_8 123.0 . . ?
C2_9 C1_9 C6_9 119.8(2) . . ?
C2_9 C1_9 C2_8 119.9(2) . . ?
C6_9 C1_9 C2_8 120.3(2) . . ?
C3_9 C2_9 C1_9 118.2(2) . . ?
C3_9 C2_9 B4 115.6(2) . . ?
C1_9 C2_9 B4 125.7(2) . . ?
C4_9 C3_9 C2_9 121.8(2) . . ?
C4_9 C3_9 H3_9 119.1 . . ?
C2_9 C3_9 H3_9 119.1 . . ?
C3_9 C4_9 C5_9 119.5(2) . . ?
C3_9 C4_9 H4_9 120.2 . . ?
C5_9 C4_9 H4_9 120.2 . . ?
C4_9 C5_9 C6_9 120.5(2) . . ?
C4_9 C5_9 H5_9 119.8 . . ?
C6_9 C5_9 H5_9 119.8 . . ?
C5_9 C6_9 C1_9 120.1(2) . . ?
C5_9 C6_9 H6_9 119.9 . . ?
C1_9 C6_9 H6_9 119.9 . . ?
C6_10 C1_10 C2_10 117.3(2) . . ?
C6_10 C1_10 B4 122.1(2) . . ?
C2_10 C1_10 B4 120.4(2) . . ?
C3_10 C2_10 C1_10 121.2(2) . . ?
C3_10 C2_10 H2_10 119.4 . . ?
C1_10 C2_10 H2_10 119.4 . . ?
C2_10 C3_10 C4_10 120.1(2) . . ?
C2_10 C3_10 H3_10 119.9 . . ?
C4_10 C3_10 H3_10 119.9 . . ?
C5_10 C4_10 C3_10 119.8(2) . . ?
C5_10 C4_10 H4_10 120.1 . . ?
C3_10 C4_10 H4_10 120.1 . . ?
C4_10 C5_10 C6_10 119.9(2) . . ?
C4_10 C5_10 H5_10 120.0 . . ?
C6_10 C5_10 H5_10 120.0 . . ?
C5_10 C6_10 C1_10 121.6(2) . . ?
C5_10 C6_10 H6_10 119.2 . . ?
C1_10 C6_10 H6_10 119.2 . . ?
C2_11 C1_11 C5_11 110.5(2) . . ?
C2_11 C1_11 B4 125.7(2) . . ?
C5_11 C1_11 B4 123.5(2) . . ?
C1_11 C2_11 C1_12 128.4(2) . . ?
C1_11 C2_11 S3_11 111.67(19) . . ?
C1_12 C2_11 S3_11 119.86(18) . . ?
C4_11 S3_11 C2_11 92.51(12) . . ?
C5_11 C4_11 S3_11 110.9(2) . . ?
C5_11 C4_11 H4_11 124.6 . . ?
S3_11 C4_11 H4_11 124.6 . . ?
C4_11 C5_11 C1_11 114.5(2) . . ?
C4_11 C5_11 H5_11 122.8 . . ?
C1_11 C5_11 H5_11 122.8 . . ?
C2_12 C1_12 C6_12 119.7(2) . . ?
C2_12 C1_12 C2_11 119.8(2) . . ?
C6_12 C1_12 C2_11 120.5(2) . . ?
C1_12 C2_12 C3_12 117.5(2) . . ?
C1_12 C2_12 B3 124.8(2) . . ?
C3_12 C2_12 B3 117.5(2) . . ?
C4_12 C3_12 C2_12 121.5(2) . . ?
C4_12 C3_12 H3_12 119.2 . . ?
C2_12 C3_12 H3_12 119.2 . . ?
C5_12 C4_12 C3_12 119.9(3) . . ?
C5_12 C4_12 H4_12 120.1 . . ?
C3_12 C4_12 H4_12 120.1 . . ?
C6_12 C5_12 C4_12 120.2(2) . . ?
C6_12 C5_12 H5_12 119.9 . . ?
C4_12 C5_12 H5_12 119.9 . . ?
C5_12 C6_12 C1_12 121.1(2) . . ?
C5_12 C6_12 H6_12 119.4 . . ?
C1_12 C6_12 H6_12 119.4 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_6 B1 C1_1 C2_1 -20.8(3) . . . . ?
C1_2 B1 C1_1 C2_1 170.7(2) . . . . ?
C5_6 B1 C1_1 C6_1 154.6(2) . . . . ?
C1_2 B1 C1_1 C6_1 -13.9(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.6(4) . . . . ?
B1 C1_1 C2_1 C3_1 174.9(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.8(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.5(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.8(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.7(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.4(4) . . . . ?
B1 C1_1 C6_1 C5_1 -174.3(2) . . . . ?
C5_6 B1 C1_2 C6_2 -53.9(3) . . . . ?
C1_1 B1 C1_2 C6_2 114.8(2) . . . . ?
C5_6 B1 C1_2 C2_2 134.5(2) . . . . ?
C1_1 B1 C1_2 C2_2 -56.8(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -3.1(3) . . . . ?
B1 C1_2 C2_2 C3_2 168.4(2) . . . . ?
C6_2 C1_2 C2_2 C1_3 174.6(2) . . . . ?
B1 C1_2 C2_2 C1_3 -13.9(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.0(4) . . . . ?
C1_3 C2_2 C3_2 C4_2 -178.7(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 3.8(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 -2.3(4) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.9(4) . . . . ?
C2_2 C1_2 C6_2 C5_2 4.6(3) . . . . ?
B1 C1_2 C6_2 C5_2 -167.7(2) . . . . ?
C1_2 C2_2 C1_3 C5_3 -32.1(4) . . . . ?
C3_2 C2_2 C1_3 C5_3 145.6(3) . . . . ?
C1_2 C2_2 C1_3 S2_3 144.63(19) . . . . ?
C3_2 C2_2 C1_3 S2_3 -37.7(3) . . . . ?
C5_3 C1_3 S2_3 C3_3 -0.83(19) . . . . ?
C2_2 C1_3 S2_3 C3_3 -178.1(2) . . . . ?
C1_3 S2_3 C3_3 C4_3 1.3(2) . . . . ?
S2_3 C3_3 C4_3 C5_3 -1.5(3) . . . . ?
C2_2 C1_3 C5_3 C4_3 177.1(2) . . . . ?
S2_3 C1_3 C5_3 C4_3 0.1(3) . . . . ?
C2_2 C1_3 C5_3 B2 -9.5(4) . . . . ?
S2_3 C1_3 C5_3 B2 173.61(19) . . . . ?
C3_3 C4_3 C5_3 C1_3 0.9(3) . . . . ?
C3_3 C4_3 C5_3 B2 -172.8(2) . . . . ?
C1_4 B2 C5_3 C1_3 152.8(2) . . . . ?
C1_5 B2 C5_3 C1_3 -39.6(3) . . . . ?
C1_4 B2 C5_3 C4_3 -34.6(3) . . . . ?
C1_5 B2 C5_3 C4_3 133.1(2) . . . . ?
C5_3 B2 C1_4 C6_4 -18.0(3) . . . . ?
C1_5 B2 C1_4 C6_4 174.5(2) . . . . ?
C5_3 B2 C1_4 C2_4 155.1(2) . . . . ?
C1_5 B2 C1_4 C2_4 -12.4(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 2.0(4) . . . . ?
B2 C1_4 C2_4 C3_4 -171.3(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.2(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.3(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.8(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.1(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.5(4) . . . . ?
B2 C1_4 C6_4 C5_4 171.8(2) . . . . ?
C5_3 B2 C1_5 C6_5 -54.8(3) . . . . ?
C1_4 B2 C1_5 C6_5 112.9(2) . . . . ?
C5_3 B2 C1_5 C2_5 131.6(2) . . . . ?
C1_4 B2 C1_5 C2_5 -60.7(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 -2.5(3) . . . . ?
B2 C1_5 C2_5 C3_5 171.0(2) . . . . ?
C6_5 C1_5 C2_5 C1_6 176.5(2) . . . . ?
B2 C1_5 C2_5 C1_6 -10.0(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.3(3) . . . . ?
C1_6 C2_5 C3_5 C4_5 -178.7(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.3(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.7(4) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.6(4) . . . . ?
C2_5 C1_5 C6_5 C5_5 3.2(4) . . . . ?
B2 C1_5 C6_5 C5_5 -170.9(2) . . . . ?
C3_5 C2_5 C1_6 C5_6 147.2(3) . . . . ?
C1_5 C2_5 C1_6 C5_6 -31.8(4) . . . . ?
C3_5 C2_5 C1_6 S2_6 -37.4(3) . . . . ?
C1_5 C2_5 C1_6 S2_6 143.63(19) . . . . ?
C5_6 C1_6 S2_6 C3_6 -0.26(19) . . . . ?
C2_5 C1_6 S2_6 C3_6 -176.4(2) . . . . ?
C1_6 S2_6 C3_6 C4_6 0.7(2) . . . . ?
S2_6 C3_6 C4_6 C5_6 -1.0(3) . . . . ?
C2_5 C1_6 C5_6 C4_6 175.4(2) . . . . ?
S2_6 C1_6 C5_6 C4_6 -0.2(3) . . . . ?
C2_5 C1_6 C5_6 B1 -13.4(4) . . . . ?
S2_6 C1_6 C5_6 B1 171.00(19) . . . . ?
C3_6 C4_6 C5_6 C1_6 0.8(3) . . . . ?
C3_6 C4_6 C5_6 B1 -170.6(2) . . . . ?
C1_1 B1 C5_6 C1_6 155.2(2) . . . . ?
C1_2 B1 C5_6 C1_6 -36.0(3) . . . . ?
C1_1 B1 C5_6 C4_6 -34.6(3) . . . . ?
C1_2 B1 C5_6 C4_6 134.1(2) . . . . ?
C1_8 B3 C1_7 C6_7 159.3(2) . . . . ?
C2_12 B3 C1_7 C6_7 -10.9(4) . . . . ?
C1_8 B3 C1_7 C2_7 -19.6(4) . . . . ?
C2_12 B3 C1_7 C2_7 170.3(2) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.7(4) . . . . ?
B3 C1_7 C2_7 C3_7 179.6(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.6(4) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.1(4) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.3(4) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.1(4) . . . . ?
C2_7 C1_7 C6_7 C5_7 -0.4(4) . . . . ?
B3 C1_7 C6_7 C5_7 -179.2(2) . . . . ?
C1_7 B3 C1_8 C2_8 153.5(2) . . . . ?
C2_12 B3 C1_8 C2_8 -36.0(4) . . . . ?
C1_7 B3 C1_8 C5_8 -36.3(4) . . . . ?
C2_12 B3 C1_8 C5_8 134.1(2) . . . . ?
C5_8 C1_8 C2_8 C1_9 174.2(2) . . . . ?
B3 C1_8 C2_8 C1_9 -14.6(4) . . . . ?
C5_8 C1_8 C2_8 S3_8 -0.7(3) . . . . ?
B3 C1_8 C2_8 S3_8 170.50(19) . . . . ?
C1_8 C2_8 S3_8 C4_8 -0.1(2) . . . . ?
C1_9 C2_8 S3_8 C4_8 -175.6(2) . . . . ?
C2_8 S3_8 C4_8 C5_8 0.9(2) . . . . ?
S3_8 C4_8 C5_8 C1_8 -1.5(3) . . . . ?
C2_8 C1_8 C5_8 C4_8 1.4(3) . . . . ?
B3 C1_8 C5_8 C4_8 -170.0(2) . . . . ?
C1_8 C2_8 C1_9 C2_9 -30.4(4) . . . . ?
S3_8 C2_8 C1_9 C2_9 144.3(2) . . . . ?
C1_8 C2_8 C1_9 C6_9 149.0(3) . . . . ?
S3_8 C2_8 C1_9 C6_9 -36.4(3) . . . . ?
C6_9 C1_9 C2_9 C3_9 -1.9(3) . . . . ?
C2_8 C1_9 C2_9 C3_9 177.4(2) . . . . ?
C6_9 C1_9 C2_9 B4 169.8(2) . . . . ?
C2_8 C1_9 C2_9 B4 -10.9(4) . . . . ?
C1_11 B4 C2_9 C3_9 -56.7(3) . . . . ?
C1_10 B4 C2_9 C3_9 110.8(2) . . . . ?
C1_11 B4 C2_9 C1_9 131.4(2) . . . . ?
C1_10 B4 C2_9 C1_9 -61.1(3) . . . . ?
C1_9 C2_9 C3_9 C4_9 3.7(4) . . . . ?
B4 C2_9 C3_9 C4_9 -168.8(2) . . . . ?
C2_9 C3_9 C4_9 C5_9 -2.0(4) . . . . ?
C3_9 C4_9 C5_9 C6_9 -1.5(4) . . . . ?
C4_9 C5_9 C6_9 C1_9 3.2(4) . . . . ?
C2_9 C1_9 C6_9 C5_9 -1.5(3) . . . . ?
C2_8 C1_9 C6_9 C5_9 179.2(2) . . . . ?
C1_11 B4 C1_10 C6_10 -20.7(3) . . . . ?
C2_9 B4 C1_10 C6_10 171.9(2) . . . . ?
C1_11 B4 C1_10 C2_10 153.2(2) . . . . ?
C2_9 B4 C1_10 C2_10 -14.2(3) . . . . ?
C6_10 C1_10 C2_10 C3_10 2.5(3) . . . . ?
B4 C1_10 C2_10 C3_10 -171.7(2) . . . . ?
C1_10 C2_10 C3_10 C4_10 -1.9(4) . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.2(4) . . . . ?
C3_10 C4_10 C5_10 C6_10 1.7(4) . . . . ?
C4_10 C5_10 C6_10 C1_10 -1.2(4) . . . . ?
C2_10 C1_10 C6_10 C5_10 -0.9(4) . . . . ?
B4 C1_10 C6_10 C5_10 173.1(2) . . . . ?
C2_9 B4 C1_11 C2_11 -39.6(3) . . . . ?
C1_10 B4 C1_11 C2_11 152.9(2) . . . . ?
C2_9 B4 C1_11 C5_11 134.1(2) . . . . ?
C1_10 B4 C1_11 C5_11 -33.4(3) . . . . ?
C5_11 C1_11 C2_11 C1_12 177.4(2) . . . . ?
B4 C1_11 C2_11 C1_12 -8.2(4) . . . . ?
C5_11 C1_11 C2_11 S3_11 1.0(3) . . . . ?
B4 C1_11 C2_11 S3_11 175.31(19) . . . . ?
C1_11 C2_11 S3_11 C4_11 -1.4(2) . . . . ?
C1_12 C2_11 S3_11 C4_11 -178.3(2) . . . . ?
C2_11 S3_11 C4_11 C5_11 1.5(2) . . . . ?
S3_11 C4_11 C5_11 C1_11 -1.3(3) . . . . ?
C2_11 C1_11 C5_11 C4_11 0.2(3) . . . . ?
B4 C1_11 C5_11 C4_11 -174.3(2) . . . . ?
C1_11 C2_11 C1_12 C2_12 -35.2(4) . . . . ?
S3_11 C2_11 C1_12 C2_12 141.0(2) . . . . ?
C1_11 C2_11 C1_12 C6_12 143.3(3) . . . . ?
S3_11 C2_11 C1_12 C6_12 -40.4(3) . . . . ?
C6_12 C1_12 C2_12 C3_12 -3.6(3) . . . . ?
C2_11 C1_12 C2_12 C3_12 174.9(2) . . . . ?
C6_12 C1_12 C2_12 B3 170.4(2) . . . . ?
C2_11 C1_12 C2_12 B3 -11.0(4) . . . . ?
C1_8 B3 C2_12 C1_12 133.1(2) . . . . ?
C1_7 B3 C2_12 C1_12 -56.4(3) . . . . ?
C1_8 B3 C2_12 C3_12 -52.9(3) . . . . ?
C1_7 B3 C2_12 C3_12 117.6(2) . . . . ?
C1_12 C2_12 C3_12 C4_12 4.1(3) . . . . ?
B3 C2_12 C3_12 C4_12 -170.4(2) . . . . ?
C2_12 C3_12 C4_12 C5_12 -1.5(4) . . . . ?
C3_12 C4_12 C5_12 C6_12 -1.6(4) . . . . ?
C4_12 C5_12 C6_12 C1_12 2.0(4) . . . . ?
C2_12 C1_12 C6_12 C5_12 0.7(4) . . . . ?
C2_11 C1_12 C6_12 C5_12 -177.9(2) . . . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.043


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c
_database_code_depnum_ccdc_archive 'CCDC 2126040'
loop_
_audit_author_name
_audit_author_address
'Sonja Fuchs'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H17 B S'
_chemical_formula_sum            'C19 H17 B S'
_chemical_formula_weight         288.19

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.289(6)
_cell_length_b                   30.280(16)
_cell_length_c                   7.763(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.30(2)
_cell_angle_gamma                90
_cell_volume                     3119(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    5739
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.40


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.253
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 0.00 -1.00 0.1210
0.00 1.00 0.00 0.1260
0.00 -1.00 0.00 0.0370
1.00 2.00 0.00 0.1600
-1.00 -2.00 0.00 0.0990
-3.00 3.00 1.00 0.1650
1.00 -2.00 -2.00 0.0960
-1.00 2.00 2.00 0.1930
0.00 -3.00 2.00 0.1480
2.00 1.00 2.00 0.2020
1.00 -1.00 1.00 0.1700
1.00 -3.00 1.00 0.1180
3.00 -1.00 -1.00 0.1220
-3.00 1.00 1.00 0.1450
-2.00 -3.00 2.00 0.1060
1.00 3.00 1.00 0.2180
-1.00 -3.00 -1.00 0.1110
-3.00 1.00 0.00 0.1410
3.00 -1.00 0.00 0.1310
-2.00 -2.00 -1.00 0.1120
2.00 2.00 1.00 0.2020
-3.00 3.00 -1.00 0.1390

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28969
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.345
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6429
_reflns_number_gt                5062
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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.In each molecule, the displacement 
parameters of the atoms of only one of the two benzothienyl backbones were 
restrained to the same value with similarity restraint SIMU. In each molecule, 
the 1-2 and 1-3 distances in one of the two benzothienyl backbones were restrained 
to the same values with SAME.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+2.9683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6429
_refine_ls_number_parameters     585
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1_1 B 0.6383(2) 0.12872(10) 0.1805(3) 0.0298(7) Uani 1 1 d . . . . .
C1_1 C 0.56657(17) 0.10055(8) 0.0583(3) 0.0267(5) Uani 1 1 d . . . . .
C2_1 C 0.58290(19) 0.09421(9) -0.1170(3) 0.0302(6) Uani 1 1 d . . . . .
C3_1 C 0.6664(2) 0.11913(10) -0.1998(3) 0.0406(7) Uani 1 1 d . . . . .
H3A_1 H 0.674332 0.107581 -0.316176 0.061 Uiso 1 1 calc R U . . .
H3B_1 H 0.729687 0.115337 -0.130071 0.061 Uiso 1 1 calc R U . . .
H3C_1 H 0.649288 0.150582 -0.206691 0.061 Uiso 1 1 calc R U . . .
C4_1 C 0.5193(2) 0.06666(9) -0.2165(3) 0.0330(6) Uani 1 1 d . . . . .
H4_1 H 0.531501 0.062429 -0.334699 0.040 Uiso 1 1 calc R U . . .
C5_1 C 0.3687(2) 0.01598(9) -0.2576(4) 0.0443(7) Uani 1 1 d . . . . .
H5A_1 H 0.301514 0.029430 -0.268638 0.066 Uiso 1 1 calc R U . . .
H5B_1 H 0.364177 -0.013080 -0.203013 0.066 Uiso 1 1 calc R U . . .
H5C_1 H 0.394912 0.012635 -0.372258 0.066 Uiso 1 1 calc R U . . .
C6_1 C 0.43842(19) 0.04516(8) -0.1481(3) 0.0329(6) Uani 1 1 d . . . . .
C7_1 C 0.42224(19) 0.05156(8) 0.0242(3) 0.0315(6) Uani 1 1 d . . . . .
H7_1 H 0.367218 0.037049 0.072908 0.038 Uiso 1 1 calc R U . . .
C8_1 C 0.48409(18) 0.07858(9) 0.1278(3) 0.0308(6) Uani 1 1 d . . . . .
C9_1 C 0.4662(2) 0.08301(11) 0.3171(4) 0.0471(8) Uani 1 1 d . . . . .
H9A_1 H 0.433012 0.111264 0.337525 0.071 Uiso 1 1 calc R U . . .
H9B_1 H 0.530933 0.081900 0.384246 0.071 Uiso 1 1 calc R U . . .
H9C_1 H 0.423211 0.058745 0.352430 0.071 Uiso 1 1 calc R U . . .
B1_2 B 0.1486(2) 0.35866(9) 0.4373(3) 0.0240(6) Uani 1 1 d . . . . .
C1_2 C 0.15485(16) 0.40104(7) 0.5517(3) 0.0203(5) Uani 1 1 d . . . . .
C2_2 C 0.18965(17) 0.39859(7) 0.7252(3) 0.0212(5) Uani 1 1 d . . . . .
C3_2 C 0.2182(2) 0.35442(8) 0.8045(3) 0.0319(6) Uani 1 1 d . . . . .
H3A_2 H 0.158743 0.335218 0.801747 0.048 Uiso 1 1 calc R U . . .
H3B_2 H 0.243647 0.358734 0.924264 0.048 Uiso 1 1 calc R U . . .
H3C_2 H 0.270640 0.340666 0.738765 0.048 Uiso 1 1 calc R U . . .
C4_2 C 0.19570(17) 0.43659(8) 0.8247(3) 0.0234(5) Uani 1 1 d . . . . .
H4_2 H 0.219204 0.434494 0.942358 0.028 Uiso 1 1 calc R U . . .
C5_2 C 0.16840(17) 0.47760(8) 0.7575(3) 0.0245(5) Uani 1 1 d . . . . .
C6_2 C 0.1789(2) 0.51862(9) 0.8672(4) 0.0411(7) Uani 1 1 d . . . . .
H6A_2 H 0.249383 0.522171 0.909120 0.062 Uiso 1 1 calc R U . . .
H6B_2 H 0.136345 0.515921 0.965695 0.062 Uiso 1 1 calc R U . . .
H6C_2 H 0.157688 0.544424 0.798070 0.062 Uiso 1 1 calc R U . . .
C7_2 C 0.13210(17) 0.47966(8) 0.5865(3) 0.0243(5) Uani 1 1 d . . . . .
H7_2 H 0.111768 0.507361 0.538710 0.029 Uiso 1 1 calc R U . . .
C8_2 C 0.12479(17) 0.44203(8) 0.4833(3) 0.0222(5) Uani 1 1 d . . . . .
C9_2 C 0.0846(2) 0.44511(8) 0.2972(3) 0.0320(6) Uani 1 1 d . . . . .
H9A_2 H 0.133318 0.431973 0.222128 0.048 Uiso 1 1 calc R U . . .
H9B_2 H 0.073984 0.476193 0.265931 0.048 Uiso 1 1 calc R U . . .
H9C_2 H 0.020471 0.429175 0.283020 0.048 Uiso 1 1 calc R U . . .
C1_3 C 0.7502(4) 0.11987(15) 0.2418(7) 0.0201(9) Uani 0.800(4) 1 d D . P A 1
C2_3 C 0.8161(4) 0.08665(15) 0.2030(8) 0.0229(11) Uani 0.800(4) 1 d D . P A 1
H2_3 H 0.795218 0.064500 0.121930 0.027 Uiso 0.800(4) 1 calc R U P A 1
C3_3 C 0.9135(5) 0.0853(3) 0.2821(16) 0.0244(11) Uani 0.800(4) 1 d D . P A 1
H3_3 H 0.958103 0.062013 0.255637 0.029 Uiso 0.800(4) 1 calc R U P A 1
C4_3 C 0.9444(4) 0.11725(17) 0.3971(8) 0.0256(11) Uani 0.800(4) 1 d D . P A 1
H4_3 H 1.011146 0.116337 0.447653 0.031 Uiso 0.800(4) 1 calc R U P A 1
C5_3 C 0.8785(3) 0.15216(14) 0.4432(4) 0.0231(8) Uani 0.800(4) 1 d D . P A 1
H5_3 H 0.899634 0.174033 0.525250 0.028 Uiso 0.800(4) 1 calc R U P A 1
C6_3 C 0.7835(3) 0.15270(12) 0.3641(5) 0.0203(8) Uani 0.800(4) 1 d D . P A 1
C7_3 C 0.6987(3) 0.18359(13) 0.3833(6) 0.0211(8) Uani 0.800(4) 1 d D . P A 1
S8_3 S 0.68283(8) 0.22907(3) 0.50789(11) 0.0269(3) Uani 0.800(4) 1 d D . P A 1
C9_3 C 0.5615(4) 0.23587(16) 0.4232(9) 0.0301(11) Uani 0.800(4) 1 d D . P A 1
H9_3 H 0.518842 0.259516 0.452912 0.036 Uiso 0.800(4) 1 calc R U P A 1
C10_3 C 0.5337(4) 0.20358(16) 0.3092(6) 0.0279(11) Uani 0.800(4) 1 d D . P A 1
H10_3 H 0.468535 0.201511 0.252610 0.033 Uiso 0.800(4) 1 calc R U P A 1
C11_3 C 0.6133(4) 0.17303(17) 0.2837(9) 0.0245(11) Uani 0.800(4) 1 d D . P A 1
C1_4 C 0.6257(18) 0.1628(9) 0.274(4) 0.032(3) Uani 0.200(4) 1 d D U P A 2
C2_4 C 0.5469(17) 0.1913(7) 0.282(3) 0.033(3) Uani 0.200(4) 1 d D U P A 2
H2_4 H 0.489776 0.187425 0.204503 0.040 Uiso 0.200(4) 1 calc R U P A 2
C3_4 C 0.5471(17) 0.2257(8) 0.401(4) 0.034(3) Uani 0.200(4) 1 d D U P A 2
H3_4 H 0.486464 0.240509 0.424578 0.041 Uiso 0.200(4) 1 calc R U P A 2
C4_4 C 0.6367(13) 0.2377(5) 0.481(2) 0.037(3) Uani 0.200(4) 1 d D U P A 2
H4_4 H 0.642037 0.264916 0.542248 0.045 Uiso 0.200(4) 1 calc R U P A 2
C5_4 C 0.7238(11) 0.2091(5) 0.4744(18) 0.036(2) Uani 0.200(4) 1 d D U P A 2
H5_4 H 0.783953 0.215777 0.541378 0.043 Uiso 0.200(4) 1 calc R U P A 2
C6_4 C 0.7192(15) 0.1736(7) 0.374(3) 0.033(3) Uani 0.200(4) 1 d D U P A 2
C7_4 C 0.7914(13) 0.1399(7) 0.337(3) 0.032(3) Uani 0.200(4) 1 d D U P A 2
S8_4 S 0.9162(4) 0.1323(2) 0.4117(8) 0.0369(18) Uani 0.200(4) 1 d D U P A 2
C9_4 C 0.923(2) 0.0866(15) 0.281(8) 0.034(3) Uani 0.200(4) 1 d D U P A 2
H9_4 H 0.982956 0.070304 0.266199 0.041 Uiso 0.200(4) 1 calc R U P A 2
C10_4 C 0.832(2) 0.0766(8) 0.202(4) 0.033(3) Uani 0.200(4) 1 d D U P A 2
H10_4 H 0.819574 0.050020 0.139065 0.039 Uiso 0.200(4) 1 calc R U P A 2
C11_4 C 0.7589(18) 0.1092(8) 0.220(4) 0.032(3) Uani 0.200(4) 1 d D U P A 2
C1_5 C 0.0562(9) 0.3287(5) 0.3864(14) 0.0200(16) Uani 0.661(4) 1 d D . P B 1
C2_5 C -0.0425(8) 0.3314(4) 0.4305(19) 0.0245(19) Uani 0.661(4) 1 d D . P B 1
H2_5 H -0.064916 0.355894 0.494554 0.029 Uiso 0.661(4) 1 calc R U P B 1
C3_5 C -0.1084(7) 0.2979(4) 0.3799(16) 0.0238(18) Uani 0.661(4) 1 d D . P B 1
H3_5 H -0.176302 0.299157 0.411583 0.029 Uiso 0.661(4) 1 calc R U P B 1
C4_5 C -0.0766(5) 0.2623(2) 0.2830(8) 0.0273(13) Uani 0.661(4) 1 d D . P B 1
H4_5 H -0.123205 0.239714 0.249148 0.033 Uiso 0.661(4) 1 calc R U P B 1
C5_5 C 0.0268(4) 0.25941(17) 0.2333(6) 0.0249(10) Uani 0.661(4) 1 d D . P B 1
H5_5 H 0.049171 0.235385 0.166782 0.030 Uiso 0.661(4) 1 calc R U P B 1
C6_5 C 0.0896(5) 0.2923(3) 0.2859(11) 0.0186(13) Uani 0.661(4) 1 d D . P B 1
C7_5 C 0.1979(5) 0.2994(3) 0.2604(12) 0.0201(14) Uani 0.661(4) 1 d D . P B 1
S8_5 S 0.28429(11) 0.27073(4) 0.14822(14) 0.0252(4) Uani 0.661(4) 1 d D . P B 1
C9_5 C 0.3763(9) 0.3069(3) 0.2098(18) 0.0253(17) Uani 0.661(4) 1 d D . P B 1
H9_5 H 0.444058 0.304204 0.178266 0.030 Uiso 0.661(4) 1 calc R U P B 1
C10_5 C 0.3425(7) 0.3407(5) 0.3107(19) 0.0284(18) Uani 0.661(4) 1 d D . P B 1
H10_5 H 0.384055 0.364072 0.354872 0.034 Uiso 0.661(4) 1 calc R U P B 1
C11_5 C 0.2373(9) 0.3365(5) 0.342(2) 0.0214(17) Uani 0.661(4) 1 d D . P B 1
C1_6 C 0.226(2) 0.3316(11) 0.342(5) 0.029(3) Uani 0.339(4) 1 d D U P B 2
C2_6 C 0.3234(16) 0.3410(9) 0.320(4) 0.031(3) Uani 0.339(4) 1 d D U P B 2
H2_6 H 0.354616 0.365316 0.378657 0.037 Uiso 0.339(4) 1 calc R U P B 2
C3_6 C 0.3779(19) 0.3152(7) 0.212(4) 0.032(3) Uani 0.339(4) 1 d D U P B 2
H3A_6 H 0.445717 0.322162 0.190866 0.039 Uiso 0.339(4) 1 calc R U P B 2
C4_6 C 0.3296(8) 0.2783(4) 0.1360(15) 0.036(2) Uani 0.339(4) 1 d D U P B 2
H4_6 H 0.367854 0.259365 0.067328 0.044 Uiso 0.339(4) 1 calc R U P B 2
C5_6 C 0.2243(8) 0.2674(3) 0.1559(11) 0.0349(18) Uani 0.339(4) 1 d D U P B 2
H5_6 H 0.192289 0.242747 0.100006 0.042 Uiso 0.339(4) 1 calc R U P B 2
C6_6 C 0.1757(12) 0.2947(7) 0.259(3) 0.030(2) Uani 0.339(4) 1 d D U P B 2
C7_6 C 0.0704(12) 0.2959(7) 0.305(3) 0.031(2) Uani 0.339(4) 1 d D U P B 2
S8_6 S -0.0288(3) 0.25944(9) 0.2585(4) 0.0338(10) Uani 0.339(4) 1 d D U P B 2
C9_6 C -0.1072(17) 0.2911(9) 0.362(4) 0.031(2) Uani 0.339(4) 1 d D U P B 2
H9A_6 H -0.177355 0.285677 0.366251 0.037 Uiso 0.339(4) 1 calc R U P B 2
C10_6 C -0.0572(19) 0.3266(9) 0.440(4) 0.029(3) Uani 0.339(4) 1 d D U P B 2
H10A_6 H -0.090319 0.347232 0.509484 0.035 Uiso 0.339(4) 1 calc R U P B 2
C11_6 C 0.048(2) 0.3300(10) 0.409(4) 0.029(3) Uani 0.339(4) 1 d D U P B 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C1_4 1.28(2) . ?
B1_1 C1_3 1.559(6) . ?
B1_1 C1_1 1.560(4) . ?
B1_1 C11_3 1.607(5) . ?
B1_1 C11_4 1.72(2) . ?
C1_1 C2_1 1.404(3) . ?
C1_1 C8_1 1.415(3) . ?
C2_1 C4_1 1.390(4) . ?
C2_1 C3_1 1.515(3) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 C6_1 1.388(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.507(4) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 C7_1 1.380(4) . ?
C7_1 C8_1 1.384(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.508(4) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
B1_2 C1_6 1.53(3) . ?
B1_2 C1_5 1.559(12) . ?
B1_2 C1_2 1.560(3) . ?
B1_2 C11_5 1.579(12) . ?
B1_2 C11_6 1.60(3) . ?
C1_2 C8_2 1.399(3) . ?
C1_2 C2_2 1.400(3) . ?
C2_2 C4_2 1.386(3) . ?
C2_2 C3_2 1.512(3) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 C5_2 1.387(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C7_2 1.388(3) . ?
C5_2 C6_2 1.508(3) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 C8_2 1.393(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.514(3) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C2_3 1.378(5) . ?
C1_3 C6_3 1.427(5) . ?
C2_3 C3_3 1.402(7) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.364(8) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.431(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.372(5) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.478(4) . ?
C7_3 C11_3 1.373(5) . ?
C7_3 S8_3 1.703(4) . ?
S8_3 C9_3 1.718(5) . ?
C9_3 C10_3 1.356(6) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.428(5) . ?
C10_3 H10_3 0.9500 . ?
C1_4 C2_4 1.360(16) . ?
C1_4 C6_4 1.462(18) . ?
C2_4 C3_4 1.390(18) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.361(18) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.449(16) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.327(16) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.441(14) . ?
C7_4 C11_4 1.351(17) . ?
C7_4 S8_4 1.739(16) . ?
S8_4 C9_4 1.72(2) . ?
C9_4 C10_4 1.36(2) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.401(17) . ?
C10_4 H10_4 0.9500 . ?
C1_5 C2_5 1.377(11) . ?
C1_5 C6_5 1.434(10) . ?
C2_5 C3_5 1.382(11) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.393(10) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.451(7) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.348(9) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.480(6) . ?
C7_5 C11_5 1.376(10) . ?
C7_5 S8_5 1.717(8) . ?
S8_5 C9_5 1.689(10) . ?
C9_5 C10_5 1.380(11) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.437(10) . ?
C10_5 H10_5 0.9500 . ?
C1_6 C2_6 1.35(2) . ?
C1_6 C6_6 1.43(2) . ?
C2_6 C3_6 1.38(2) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.403(18) . ?
C3_6 H3A_6 0.9500 . ?
C4_6 C5_6 1.455(13) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.342(17) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.464(12) . ?
C7_6 C11_6 1.357(19) . ?
C7_6 S8_6 1.741(17) . ?
S8_6 C9_6 1.655(18) . ?
C9_6 C10_6 1.38(2) . ?
C9_6 H9A_6 0.9500 . ?
C10_6 C11_6 1.43(2) . ?
C10_6 H10A_6 0.9500 . ?

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
C1_4 B1_1 C1_1 133.8(10) . . ?
C1_3 B1_1 C1_1 129.1(3) . . ?
C1_3 B1_1 C11_3 102.3(3) . . ?
C1_1 B1_1 C11_3 128.6(3) . . ?
C1_4 B1_1 C11_4 109.0(11) . . ?
C1_1 B1_1 C11_4 116.9(7) . . ?
C2_1 C1_1 C8_1 118.1(2) . . ?
C2_1 C1_1 B1_1 122.8(2) . . ?
C8_1 C1_1 B1_1 119.0(2) . . ?
C4_1 C2_1 C1_1 119.8(2) . . ?
C4_1 C2_1 C3_1 120.0(2) . . ?
C1_1 C2_1 C3_1 120.1(2) . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C6_1 C4_1 C2_1 121.9(2) . . ?
C6_1 C4_1 H4_1 119.0 . . ?
C2_1 C4_1 H4_1 119.0 . . ?
C6_1 C5_1 H5A_1 109.5 . . ?
C6_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C6_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C7_1 C6_1 C4_1 118.2(2) . . ?
C7_1 C6_1 C5_1 120.2(2) . . ?
C4_1 C6_1 C5_1 121.6(3) . . ?
C6_1 C7_1 C8_1 121.7(2) . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C8_1 C7_1 H7_1 119.1 . . ?
C7_1 C8_1 C1_1 120.2(2) . . ?
C7_1 C8_1 C9_1 119.8(2) . . ?
C1_1 C8_1 C9_1 119.9(2) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C1_6 B1_2 C1_2 134.3(9) . . ?
C1_5 B1_2 C1_2 129.7(4) . . ?
C1_5 B1_2 C11_5 103.4(4) . . ?
C1_2 B1_2 C11_5 126.9(4) . . ?
C1_6 B1_2 C11_6 102.8(9) . . ?
C1_2 B1_2 C11_6 122.7(8) . . ?
C8_2 C1_2 C2_2 118.9(2) . . ?
C8_2 C1_2 B1_2 120.6(2) . . ?
C2_2 C1_2 B1_2 120.5(2) . . ?
C4_2 C2_2 C1_2 119.8(2) . . ?
C4_2 C2_2 C3_2 120.2(2) . . ?
C1_2 C2_2 C3_2 120.0(2) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 C5_2 121.9(2) . . ?
C2_2 C4_2 H4_2 119.1 . . ?
C5_2 C4_2 H4_2 119.1 . . ?
C4_2 C5_2 C7_2 118.0(2) . . ?
C4_2 C5_2 C6_2 120.8(2) . . ?
C7_2 C5_2 C6_2 121.3(2) . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C5_2 C7_2 C8_2 121.5(2) . . ?
C5_2 C7_2 H7_2 119.3 . . ?
C8_2 C7_2 H7_2 119.3 . . ?
C7_2 C8_2 C1_2 119.9(2) . . ?
C7_2 C8_2 C9_2 120.5(2) . . ?
C1_2 C8_2 C9_2 119.6(2) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_3 C1_3 C6_3 118.6(4) . . ?
C2_3 C1_3 B1_1 131.7(4) . . ?
C6_3 C1_3 B1_1 109.7(3) . . ?
C1_3 C2_3 C3_3 120.6(4) . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C4_3 C3_3 C2_3 120.0(5) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 121.5(6) . . ?
C3_3 C4_3 H4_3 119.2 . . ?
C5_3 C4_3 H4_3 119.2 . . ?
C6_3 C5_3 C4_3 117.2(4) . . ?
C6_3 C5_3 H5_3 121.4 . . ?
C4_3 C5_3 H5_3 121.4 . . ?
C5_3 C6_3 C1_3 122.1(3) . . ?
C5_3 C6_3 C7_3 130.5(3) . . ?
C1_3 C6_3 C7_3 107.4(3) . . ?
C11_3 C7_3 C6_3 113.9(3) . . ?
C11_3 C7_3 S8_3 112.5(3) . . ?
C6_3 C7_3 S8_3 133.5(3) . . ?
C7_3 S8_3 C9_3 91.4(2) . . ?
C10_3 C9_3 S8_3 112.2(4) . . ?
C10_3 C9_3 H9_3 123.9 . . ?
S8_3 C9_3 H9_3 123.9 . . ?
C9_3 C10_3 C11_3 112.4(4) . . ?
C9_3 C10_3 H10_3 123.8 . . ?
C11_3 C10_3 H10_3 123.8 . . ?
C7_3 C11_3 C10_3 111.5(4) . . ?
C7_3 C11_3 B1_1 106.7(3) . . ?
C10_3 C11_3 B1_1 141.8(4) . . ?
B1_1 C1_4 C2_4 131.5(18) . . ?
B1_1 C1_4 C6_4 110.3(14) . . ?
C2_4 C1_4 C6_4 117.9(17) . . ?
C1_4 C2_4 C3_4 122.2(19) . . ?
C1_4 C2_4 H2_4 118.9 . . ?
C3_4 C2_4 H2_4 118.9 . . ?
C4_4 C3_4 C2_4 118.2(19) . . ?
C4_4 C3_4 H3_4 120.9 . . ?
C2_4 C3_4 H3_4 120.9 . . ?
C3_4 C4_4 C5_4 120.1(15) . . ?
C3_4 C4_4 H4_4 119.9 . . ?
C5_4 C4_4 H4_4 119.9 . . ?
C6_4 C5_4 C4_4 119.8(13) . . ?
C6_4 C5_4 H5_4 120.1 . . ?
C4_4 C5_4 H5_4 120.1 . . ?
C5_4 C6_4 C7_4 133.0(17) . . ?
C5_4 C6_4 C1_4 120.0(14) . . ?
C7_4 C6_4 C1_4 107.0(14) . . ?
C11_4 C7_4 C6_4 115.4(15) . . ?
C11_4 C7_4 S8_4 113.2(12) . . ?
C6_4 C7_4 S8_4 131.3(14) . . ?
C9_4 S8_4 C7_4 89.5(11) . . ?
C10_4 C9_4 S8_4 111.8(17) . . ?
C10_4 C9_4 H9_4 124.1 . . ?
S8_4 C9_4 H9_4 124.1 . . ?
C9_4 C10_4 C11_4 113.6(19) . . ?
C9_4 C10_4 H10_4 123.2 . . ?
C11_4 C10_4 H10_4 123.2 . . ?
C7_4 C11_4 C10_4 111.0(17) . . ?
C7_4 C11_4 B1_1 98.2(13) . . ?
C10_4 C11_4 B1_1 150.4(17) . . ?
C2_5 C1_5 C6_5 120.6(9) . . ?
C2_5 C1_5 B1_2 130.5(8) . . ?
C6_5 C1_5 B1_2 108.8(7) . . ?
C1_5 C2_5 C3_5 118.8(10) . . ?
C1_5 C2_5 H2_5 120.6 . . ?
C3_5 C2_5 H2_5 120.6 . . ?
C2_5 C3_5 C4_5 121.0(9) . . ?
C2_5 C3_5 H3_5 119.5 . . ?
C4_5 C3_5 H3_5 119.5 . . ?
C3_5 C4_5 C5_5 120.8(7) . . ?
C3_5 C4_5 H4_5 119.6 . . ?
C5_5 C4_5 H4_5 119.6 . . ?
C6_5 C5_5 C4_5 117.0(6) . . ?
C6_5 C5_5 H5_5 121.5 . . ?
C4_5 C5_5 H5_5 121.5 . . ?
C5_5 C6_5 C1_5 121.8(6) . . ?
C5_5 C6_5 C7_5 131.0(6) . . ?
C1_5 C6_5 C7_5 107.1(7) . . ?
C11_5 C7_5 C6_5 113.9(7) . . ?
C11_5 C7_5 S8_5 113.4(5) . . ?
C6_5 C7_5 S8_5 132.7(6) . . ?
C9_5 S8_5 C7_5 91.3(4) . . ?
C10_5 C9_5 S8_5 112.8(8) . . ?
C10_5 C9_5 H9_5 123.6 . . ?
S8_5 C9_5 H9_5 123.6 . . ?
C9_5 C10_5 C11_5 112.4(10) . . ?
C9_5 C10_5 H10_5 123.8 . . ?
C11_5 C10_5 H10_5 123.8 . . ?
C7_5 C11_5 C10_5 110.1(9) . . ?
C7_5 C11_5 B1_2 106.7(7) . . ?
C10_5 C11_5 B1_2 143.2(8) . . ?
C2_6 C1_6 C6_6 122(2) . . ?
C2_6 C1_6 B1_2 128.5(19) . . ?
C6_6 C1_6 B1_2 109.2(16) . . ?
C1_6 C2_6 C3_6 120(2) . . ?
C1_6 C2_6 H2_6 120.0 . . ?
C3_6 C2_6 H2_6 120.0 . . ?
C2_6 C3_6 C4_6 118(2) . . ?
C2_6 C3_6 H3A_6 121.2 . . ?
C4_6 C3_6 H3A_6 121.2 . . ?
C3_6 C4_6 C5_6 123.8(15) . . ?
C3_6 C4_6 H4_6 118.1 . . ?
C5_6 C4_6 H4_6 118.1 . . ?
C6_6 C5_6 C4_6 114.9(10) . . ?
C6_6 C5_6 H5_6 122.5 . . ?
C4_6 C5_6 H5_6 122.5 . . ?
C5_6 C6_6 C1_6 121.5(15) . . ?
C5_6 C6_6 C7_6 131.3(16) . . ?
C1_6 C6_6 C7_6 107.1(17) . . ?
C11_6 C7_6 C6_6 114.4(17) . . ?
C11_6 C7_6 S8_6 114.5(13) . . ?
C6_6 C7_6 S8_6 131.0(15) . . ?
C9_6 S8_6 C7_6 91.3(10) . . ?
C10_6 C9_6 S8_6 111.3(17) . . ?
C10_6 C9_6 H9A_6 124.4 . . ?
S8_6 C9_6 H9A_6 124.4 . . ?
C9_6 C10_6 C11_6 115(2) . . ?
C9_6 C10_6 H10A_6 122.3 . . ?
C11_6 C10_6 H10A_6 122.3 . . ?
C7_6 C11_6 C10_6 107.2(19) . . ?
C7_6 C11_6 B1_2 106.3(15) . . ?
C10_6 C11_6 B1_2 146.3(19) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_4 B1_1 C1_1 C2_1 122(2) . . . . ?
C1_3 B1_1 C1_1 C2_1 -65.8(4) . . . . ?
C11_3 B1_1 C1_1 C2_1 117.9(4) . . . . ?
C11_4 B1_1 C1_1 C2_1 -65.4(13) . . . . ?
C1_4 B1_1 C1_1 C8_1 -61(2) . . . . ?
C1_3 B1_1 C1_1 C8_1 111.0(4) . . . . ?
C11_3 B1_1 C1_1 C8_1 -65.2(5) . . . . ?
C11_4 B1_1 C1_1 C8_1 111.4(13) . . . . ?
C8_1 C1_1 C2_1 C4_1 -0.5(4) . . . . ?
B1_1 C1_1 C2_1 C4_1 176.3(2) . . . . ?
C8_1 C1_1 C2_1 C3_1 176.4(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 -6.8(4) . . . . ?
C1_1 C2_1 C4_1 C6_1 0.6(4) . . . . ?
C3_1 C2_1 C4_1 C6_1 -176.3(2) . . . . ?
C2_1 C4_1 C6_1 C7_1 -0.3(4) . . . . ?
C2_1 C4_1 C6_1 C5_1 178.9(2) . . . . ?
C4_1 C6_1 C7_1 C8_1 0.0(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 -179.2(2) . . . . ?
C6_1 C7_1 C8_1 C1_1 0.0(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 -177.3(3) . . . . ?
C2_1 C1_1 C8_1 C7_1 0.3(4) . . . . ?
B1_1 C1_1 C8_1 C7_1 -176.7(2) . . . . ?
C2_1 C1_1 C8_1 C9_1 177.6(3) . . . . ?
B1_1 C1_1 C8_1 C9_1 0.6(4) . . . . ?
C1_6 B1_2 C1_2 C8_2 101(2) . . . . ?
C1_5 B1_2 C1_2 C8_2 -80.6(7) . . . . ?
C11_5 B1_2 C1_2 C8_2 98.1(10) . . . . ?
C11_6 B1_2 C1_2 C8_2 -85.0(15) . . . . ?
C1_6 B1_2 C1_2 C2_2 -80(3) . . . . ?
C1_5 B1_2 C1_2 C2_2 98.7(7) . . . . ?
C11_5 B1_2 C1_2 C2_2 -82.6(10) . . . . ?
C11_6 B1_2 C1_2 C2_2 94.4(15) . . . . ?
C8_2 C1_2 C2_2 C4_2 -1.3(3) . . . . ?
B1_2 C1_2 C2_2 C4_2 179.4(2) . . . . ?
C8_2 C1_2 C2_2 C3_2 177.3(2) . . . . ?
B1_2 C1_2 C2_2 C3_2 -2.1(3) . . . . ?
C1_2 C2_2 C4_2 C5_2 -0.2(3) . . . . ?
C3_2 C2_2 C4_2 C5_2 -178.8(2) . . . . ?
C2_2 C4_2 C5_2 C7_2 1.5(4) . . . . ?
C2_2 C4_2 C5_2 C6_2 -178.0(2) . . . . ?
C4_2 C5_2 C7_2 C8_2 -1.2(4) . . . . ?
C6_2 C5_2 C7_2 C8_2 178.3(2) . . . . ?
C5_2 C7_2 C8_2 C1_2 -0.3(4) . . . . ?
C5_2 C7_2 C8_2 C9_2 179.8(2) . . . . ?
C2_2 C1_2 C8_2 C7_2 1.5(3) . . . . ?
B1_2 C1_2 C8_2 C7_2 -179.1(2) . . . . ?
C2_2 C1_2 C8_2 C9_2 -178.5(2) . . . . ?
B1_2 C1_2 C8_2 C9_2 0.8(3) . . . . ?
C1_1 B1_1 C1_3 C2_3 2.1(8) . . . . ?
C11_3 B1_1 C1_3 C2_3 179.1(6) . . . . ?
C1_1 B1_1 C1_3 C6_3 -175.4(3) . . . . ?
C11_3 B1_1 C1_3 C6_3 1.6(5) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.1(11) . . . . ?
B1_1 C1_3 C2_3 C3_3 -177.4(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.8(16) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.5(16) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.4(11) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.5(7) . . . . ?
C4_3 C5_3 C6_3 C7_3 179.8(5) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.2(7) . . . . ?
B1_1 C1_3 C6_3 C5_3 178.1(4) . . . . ?
C2_3 C1_3 C6_3 C7_3 -179.2(5) . . . . ?
B1_1 C1_3 C6_3 C7_3 -1.3(5) . . . . ?
C5_3 C6_3 C7_3 C11_3 -178.9(5) . . . . ?
C1_3 C6_3 C7_3 C11_3 0.4(6) . . . . ?
C5_3 C6_3 C7_3 S8_3 -1.0(8) . . . . ?
C1_3 C6_3 C7_3 S8_3 178.3(4) . . . . ?
C11_3 C7_3 S8_3 C9_3 -1.7(5) . . . . ?
C6_3 C7_3 S8_3 C9_3 -179.6(5) . . . . ?
C7_3 S8_3 C9_3 C10_3 2.2(5) . . . . ?
S8_3 C9_3 C10_3 C11_3 -2.1(7) . . . . ?
C6_3 C7_3 C11_3 C10_3 179.2(5) . . . . ?
S8_3 C7_3 C11_3 C10_3 0.9(6) . . . . ?
C6_3 C7_3 C11_3 B1_1 0.7(6) . . . . ?
S8_3 C7_3 C11_3 B1_1 -177.7(4) . . . . ?
C9_3 C10_3 C11_3 C7_3 0.8(7) . . . . ?
C9_3 C10_3 C11_3 B1_1 178.6(8) . . . . ?
C1_3 B1_1 C11_3 C7_3 -1.3(6) . . . . ?
C1_1 B1_1 C11_3 C7_3 175.7(3) . . . . ?
C1_3 B1_1 C11_3 C10_3 -179.2(8) . . . . ?
C1_1 B1_1 C11_3 C10_3 -2.2(11) . . . . ?
C1_1 B1_1 C1_4 C2_4 -11(6) . . . . ?
C11_4 B1_1 C1_4 C2_4 175(4) . . . . ?
C1_1 B1_1 C1_4 C6_4 175.7(13) . . . . ?
C11_4 B1_1 C1_4 C6_4 3(3) . . . . ?
B1_1 C1_4 C2_4 C3_4 177(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -10(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 16(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 -14(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 7(3) . . . . ?
C4_4 C5_4 C6_4 C7_4 179(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -2(3) . . . . ?
B1_1 C1_4 C6_4 C5_4 177(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 3(4) . . . . ?
B1_1 C1_4 C6_4 C7_4 -3(4) . . . . ?
C2_4 C1_4 C6_4 C7_4 -177(3) . . . . ?
C5_4 C6_4 C7_4 C11_4 -178(3) . . . . ?
C1_4 C6_4 C7_4 C11_4 3(4) . . . . ?
C5_4 C6_4 C7_4 S8_4 0(5) . . . . ?
C1_4 C6_4 C7_4 S8_4 -180(2) . . . . ?
C11_4 C7_4 S8_4 C9_4 0(3) . . . . ?
C6_4 C7_4 S8_4 C9_4 -178(4) . . . . ?
C7_4 S8_4 C9_4 C10_4 -6(5) . . . . ?
S8_4 C9_4 C10_4 C11_4 10(6) . . . . ?
C6_4 C7_4 C11_4 C10_4 -176(3) . . . . ?
S8_4 C7_4 C11_4 C10_4 5(4) . . . . ?
C6_4 C7_4 C11_4 B1_1 -1(3) . . . . ?
S8_4 C7_4 C11_4 B1_1 -179.3(15) . . . . ?
C9_4 C10_4 C11_4 C7_4 -10(5) . . . . ?
C9_4 C10_4 C11_4 B1_1 180(5) . . . . ?
C1_4 B1_1 C11_4 C7_4 -1(3) . . . . ?
C1_1 B1_1 C11_4 C7_4 -175.5(15) . . . . ?
C1_4 B1_1 C11_4 C10_4 170(5) . . . . ?
C1_1 B1_1 C11_4 C10_4 -4(6) . . . . ?
C1_2 B1_2 C1_5 C2_5 -1.0(18) . . . . ?
C11_5 B1_2 C1_5 C2_5 -179.9(15) . . . . ?
C1_2 B1_2 C1_5 C6_5 -177.2(5) . . . . ?
C11_5 B1_2 C1_5 C6_5 3.9(12) . . . . ?
C6_5 C1_5 C2_5 C3_5 2(2) . . . . ?
B1_2 C1_5 C2_5 C3_5 -174.2(13) . . . . ?
C1_5 C2_5 C3_5 C4_5 -1(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.3(17) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.3(11) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.0(12) . . . . ?
C4_5 C5_5 C6_5 C7_5 179.2(9) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.0(17) . . . . ?
B1_2 C1_5 C6_5 C5_5 175.6(8) . . . . ?
C2_5 C1_5 C6_5 C7_5 179.6(11) . . . . ?
B1_2 C1_5 C6_5 C7_5 -3.7(11) . . . . ?
C5_5 C6_5 C7_5 C11_5 -177.1(12) . . . . ?
C1_5 C6_5 C7_5 C11_5 2.2(14) . . . . ?
C5_5 C6_5 C7_5 S8_5 3.4(17) . . . . ?
C1_5 C6_5 C7_5 S8_5 -177.3(9) . . . . ?
C11_5 C7_5 S8_5 C9_5 1.1(12) . . . . ?
C6_5 C7_5 S8_5 C9_5 -179.4(11) . . . . ?
C7_5 S8_5 C9_5 C10_5 -1.2(12) . . . . ?
S8_5 C9_5 C10_5 C11_5 1.0(18) . . . . ?
C6_5 C7_5 C11_5 C10_5 179.7(12) . . . . ?
S8_5 C7_5 C11_5 C10_5 -0.7(17) . . . . ?
C6_5 C7_5 C11_5 B1_2 0.4(16) . . . . ?
S8_5 C7_5 C11_5 B1_2 180.0(9) . . . . ?
C9_5 C10_5 C11_5 C7_5 0(2) . . . . ?
C9_5 C10_5 C11_5 B1_2 179(2) . . . . ?
C1_5 B1_2 C11_5 C7_5 -2.5(14) . . . . ?
C1_2 B1_2 C11_5 C7_5 178.5(7) . . . . ?
C1_5 B1_2 C11_5 C10_5 178(2) . . . . ?
C1_2 B1_2 C11_5 C10_5 -1(3) . . . . ?
C1_2 B1_2 C1_6 C2_6 -7(6) . . . . ?
C11_6 B1_2 C1_6 C2_6 178(4) . . . . ?
C1_2 B1_2 C1_6 C6_6 178.8(14) . . . . ?
C11_6 B1_2 C1_6 C6_6 4(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 1(6) . . . . ?
B1_2 C1_6 C2_6 C3_6 -172(4) . . . . ?
C1_6 C2_6 C3_6 C4_6 -3(5) . . . . ?
C2_6 C3_6 C4_6 C5_6 4(4) . . . . ?
C3_6 C4_6 C5_6 C6_6 -2(2) . . . . ?
C4_6 C5_6 C6_6 C1_6 0(3) . . . . ?
C4_6 C5_6 C6_6 C7_6 177(2) . . . . ?
C2_6 C1_6 C6_6 C5_6 0(6) . . . . ?
B1_2 C1_6 C6_6 C5_6 175(2) . . . . ?
C2_6 C1_6 C6_6 C7_6 -177(4) . . . . ?
B1_2 C1_6 C6_6 C7_6 -3(4) . . . . ?
C5_6 C6_6 C7_6 C11_6 -177(3) . . . . ?
C1_6 C6_6 C7_6 C11_6 0(4) . . . . ?
C5_6 C6_6 C7_6 S8_6 6(4) . . . . ?
C1_6 C6_6 C7_6 S8_6 -176(3) . . . . ?
C11_6 C7_6 S8_6 C9_6 5(3) . . . . ?
C6_6 C7_6 S8_6 C9_6 -179(3) . . . . ?
C7_6 S8_6 C9_6 C10_6 -4(3) . . . . ?
S8_6 C9_6 C10_6 C11_6 3(4) . . . . ?
C6_6 C7_6 C11_6 C10_6 179(2) . . . . ?
S8_6 C7_6 C11_6 C10_6 -4(3) . . . . ?
C6_6 C7_6 C11_6 B1_2 2(3) . . . . ?
S8_6 C7_6 C11_6 B1_2 179.3(16) . . . . ?
C9_6 C10_6 C11_6 C7_6 0(4) . . . . ?
C9_6 C10_6 C11_6 B1_2 175(4) . . . . ?
C1_6 B1_2 C11_6 C7_6 -4(3) . . . . ?
C1_2 B1_2 C11_6 C7_6 -179.4(15) . . . . ?
C1_6 B1_2 C11_6 C10_6 -179(5) . . . . ?
C1_2 B1_2 C11_6 C10_6 6(6) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.047


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4e
_database_code_depnum_ccdc_archive 'CCDC 2126045'
loop_
_audit_author_name
_audit_author_address
'Sonja Fuchs'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 B2 N4 O2 S2'
_chemical_formula_sum            'C38 H26 B2 N4 O2 S2'
_chemical_formula_weight         656.37

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.299(3)
_cell_length_b                   18.859(4)
_cell_length_c                   13.574(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.808(10)
_cell_angle_gamma                90
_cell_volume                     3138.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      25.36


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -2.00 -1.00 0.0880
1.00 2.00 1.00 0.0270
2.00 2.00 1.00 0.0550
-3.00 -3.00 -2.00 0.0570
1.00 -1.00 -1.00 0.1210
-1.00 1.00 1.00 0.0370
2.00 1.00 3.00 0.0760
-2.00 -1.00 -3.00 0.0230
1.00 -1.00 2.00 0.0990
-1.00 1.00 -3.00 0.0470
0.00 0.00 -1.00 0.0740
0.00 0.00 1.00 0.0570
-3.00 -1.00 1.00 0.0570
3.00 1.00 -1.00 0.1080
0.00 1.00 -3.00 0.0470
0.00 -1.00 3.00 0.0750
1.00 -1.00 5.00 0.0620
-3.00 -4.00 -1.00 0.0670
4.00 -1.00 -2.00 0.1220

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            55262
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.350
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5731
_reflns_number_gt                4032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+2.9768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5731
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 1.0261(2) 0.39774(15) 0.3801(2) 0.0266(6) Uani 1 1 d . . . . .
C2 C 0.9796(2) 0.40808(15) 0.4544(2) 0.0258(6) Uani 1 1 d . . . . .
H2 H 1.013620 0.438078 0.514385 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8834(2) 0.37409(15) 0.4396(2) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.850277 0.380185 0.489736 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8345(2) 0.33057(15) 0.3505(2) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.8812(2) 0.32288(17) 0.2753(2) 0.0300(7) Uani 1 1 d . . . . .
H5 H 0.846268 0.294514 0.213588 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9782(2) 0.35639(16) 0.2905(2) 0.0285(7) Uani 1 1 d . . . . .
H6 H 1.011279 0.351056 0.240161 0.034 Uiso 1 1 calc R U . . .
N7 N 1.1293(2) 0.43303(15) 0.3966(2) 0.0319(6) Uani 1 1 d . . . . .
O8 O 1.15123(17) 0.48779(12) 0.44873(17) 0.0360(5) Uani 1 1 d . . . . .
O9 O 1.18902(18) 0.40521(13) 0.35746(19) 0.0439(6) Uani 1 1 d . . . . .
C00W C 0.6101(2) 0.13830(16) 0.3149(2) 0.0267(6) Uani 1 1 d . . . . .
N10 N 0.73566(18) 0.29304(13) 0.33207(18) 0.0246(5) Uani 1 1 d . . . . .
N11 N 0.69641(19) 0.30110(13) 0.40408(19) 0.0265(5) Uani 1 1 d . . . . .
N12 N 0.60488(18) 0.26451(13) 0.38184(19) 0.0259(5) Uani 1 1 d . . . . .
B13 B 0.6574(2) 0.24959(18) 0.2279(2) 0.0235(7) Uani 1 1 d . . . . .
B14 B 0.5515(3) 0.2696(2) 0.4579(3) 0.0294(8) Uani 1 1 d . . . . .
C15 C 0.5779(2) 0.33334(17) 0.5356(2) 0.0292(7) Uani 1 1 d . . . . .
C16 C 0.5996(3) 0.40174(17) 0.5108(3) 0.0390(8) Uani 1 1 d . . . . .
H16 H 0.596351 0.411541 0.440977 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6256(3) 0.4557(2) 0.5851(4) 0.0537(11) Uani 1 1 d . . . . .
H17 H 0.638171 0.502243 0.565837 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6333(3) 0.4419(2) 0.6866(4) 0.0606(12) Uani 1 1 d . . . . .
H18 H 0.653182 0.478850 0.738305 0.073 Uiso 1 1 calc R U . . .
C19 C 0.6124(3) 0.3752(2) 0.7146(3) 0.0538(11) Uani 1 1 d . . . . .
H19 H 0.618375 0.365992 0.785412 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5828(3) 0.32140(19) 0.6394(3) 0.0377(8) Uani 1 1 d . . . . .
H20 H 0.565600 0.275823 0.658329 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4736(2) 0.20954(18) 0.4649(2) 0.0340(8) Uani 1 1 d . . . . .
C22 C 0.3682(3) 0.2248(2) 0.4581(3) 0.0432(9) Uani 1 1 d . . . . .
H22 H 0.339262 0.271168 0.438890 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3047(3) 0.1720(2) 0.4796(3) 0.0497(10) Uani 1 1 d . . . . .
H23 H 0.231762 0.182259 0.470872 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3468(3) 0.1067(2) 0.5126(3) 0.0527(11) Uani 1 1 d . . . . .
H24 H 0.303760 0.071915 0.528665 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4510(3) 0.0903(2) 0.5230(3) 0.0446(9) Uani 1 1 d . . . . .
H25 H 0.480513 0.044737 0.548041 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5139(3) 0.14073(18) 0.4967(3) 0.0347(8) Uani 1 1 d . . . . .
C27 C 0.6260(3) 0.12378(17) 0.5089(2) 0.0323(7) Uani 1 1 d . . . . .
S28 S 0.72169(8) 0.10402(5) 0.63344(7) 0.0429(2) Uani 1 1 d . . . . .
C29 C 0.8223(3) 0.09663(19) 0.5867(3) 0.0418(8) Uani 1 1 d . . . . .
H29 H 0.895793 0.085421 0.630366 0.050 Uiso 1 1 calc R U . . .
C30 C 0.7862(2) 0.10847(16) 0.4803(2) 0.0305(7) Uani 1 1 d . . . . .
H30 H 0.831772 0.106750 0.441019 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6713(2) 0.12398(16) 0.4331(2) 0.0284(7) Uani 1 1 d . . . . .
C33 C 0.5758(2) 0.21893(16) 0.2847(2) 0.0259(6) Uani 1 1 d . . . . .
C34 C 0.4559(2) 0.22059(17) 0.2201(2) 0.0296(7) Uani 1 1 d . . . . .
H34 H 0.418901 0.263578 0.191430 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4037(3) 0.15921(18) 0.2047(2) 0.0342(7) Uani 1 1 d . . . . .
H35 H 0.327722 0.155614 0.162957 0.041 Uiso 1 1 calc R U . . .
S36 S 0.48190(6) 0.08560(4) 0.26513(6) 0.0340(2) Uani 1 1 d . . . . .
C37 C 0.6783(2) 0.11947(16) 0.2512(2) 0.0270(6) Uani 1 1 d . . . . .
C38 C 0.7107(2) 0.05093(16) 0.2394(2) 0.0305(7) Uani 1 1 d . . . . .
H38 H 0.687921 0.011799 0.269657 0.037 Uiso 1 1 calc R U . . .
C39 C 0.7766(3) 0.04049(17) 0.1829(2) 0.0329(7) Uani 1 1 d . . . . .
H39 H 0.799902 -0.006050 0.175093 0.040 Uiso 1 1 calc R U . . .
C40 C 0.8090(2) 0.09761(16) 0.1375(2) 0.0296(7) Uani 1 1 d . . . . .
H40 H 0.855131 0.090212 0.099709 0.036 Uiso 1 1 calc R U . . .
C41 C 0.7742(2) 0.16489(16) 0.1475(2) 0.0268(6) Uani 1 1 d . . . . .
H41 H 0.794340 0.203454 0.114002 0.032 Uiso 1 1 calc R U . . .
C42 C 0.7097(2) 0.17764(15) 0.2062(2) 0.0244(6) Uani 1 1 d . . . . .
C43 C 0.6104(2) 0.30464(15) 0.1302(2) 0.0239(6) Uani 1 1 d . . . . .
C44 C 0.6225(2) 0.37832(16) 0.1412(2) 0.0298(7) Uani 1 1 d . . . . .
H44 H 0.656410 0.397823 0.210832 0.036 Uiso 1 1 calc R U . . .
C46 C 0.5870(2) 0.42390(17) 0.0543(2) 0.0326(7) Uani 1 1 d . . . . .
H46 H 0.598598 0.473503 0.064984 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5349(2) 0.39745(17) -0.0476(2) 0.0307(7) Uani 1 1 d . . . . .
H47 H 0.511059 0.428459 -0.107454 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5179(2) 0.32544(17) -0.0616(2) 0.0312(7) Uani 1 1 d . . . . .
H48 H 0.479875 0.306822 -0.131272 0.037 Uiso 1 1 calc R U . . .
C49 C 0.5560(2) 0.27984(16) 0.0257(2) 0.0266(6) Uani 1 1 d . . . . .
H49 H 0.544833 0.230280 0.013954 0.032 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.376(4) . ?
C1 C2 1.386(4) . ?
C1 N7 1.463(4) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 N10 1.427(4) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N7 O8 1.222(3) . ?
N7 O9 1.231(3) . ?
C00W C31 1.516(4) . ?
C00W C37 1.518(4) . ?
C00W C33 1.595(4) . ?
C00W S36 1.859(3) . ?
N10 N11 1.283(3) . ?
N10 B13 1.617(4) . ?
N11 N12 1.328(3) . ?
N12 B14 1.465(4) . ?
N12 C33 1.494(4) . ?
B13 C42 1.603(4) . ?
B13 C43 1.608(4) . ?
B13 C33 1.660(4) . ?
B14 C15 1.547(5) . ?
B14 C21 1.562(5) . ?
C15 C16 1.391(5) . ?
C15 C20 1.404(4) . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.399(4) . ?
C21 C26 1.406(5) . ?
C22 C23 1.407(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.356(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.471(4) . ?
C27 C31 1.380(4) . ?
C27 S28 1.717(3) . ?
S28 C29 1.694(4) . ?
C29 C30 1.352(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.439(4) . ?
C30 H30 0.9500 . ?
C33 C34 1.492(4) . ?
C34 C35 1.324(4) . ?
C34 H34 0.9500 . ?
C35 S36 1.738(4) . ?
C35 H35 0.9500 . ?
C37 C38 1.392(4) . ?
C37 C42 1.395(4) . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(4) . ?
C41 H41 0.9500 . ?
C43 C49 1.400(4) . ?
C43 C44 1.400(4) . ?
C44 C46 1.386(4) . ?
C44 H44 0.9500 . ?
C46 C47 1.378(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?

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
C6 C1 C2 122.6(3) . . ?
C6 C1 N7 118.6(3) . . ?
C2 C1 N7 118.8(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 N10 117.6(3) . . ?
C3 C4 N10 122.1(2) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
O8 N7 O9 124.2(3) . . ?
O8 N7 C1 118.2(2) . . ?
O9 N7 C1 117.6(3) . . ?
C31 C00W C37 111.5(2) . . ?
C31 C00W C33 115.1(2) . . ?
C37 C00W C33 104.5(2) . . ?
C31 C00W S36 109.29(19) . . ?
C37 C00W S36 109.5(2) . . ?
C33 C00W S36 106.62(19) . . ?
N11 N10 C4 115.3(2) . . ?
N11 N10 B13 114.4(2) . . ?
C4 N10 B13 129.9(2) . . ?
N10 N11 N12 111.9(2) . . ?
N11 N12 B14 117.2(2) . . ?
N11 N12 C33 113.6(2) . . ?
B14 N12 C33 129.0(2) . . ?
C42 B13 C43 116.9(2) . . ?
C42 B13 N10 114.3(2) . . ?
C43 B13 N10 107.9(2) . . ?
C42 B13 C33 101.4(2) . . ?
C43 B13 C33 119.6(2) . . ?
N10 B13 C33 94.9(2) . . ?
N12 B14 C15 119.2(3) . . ?
N12 B14 C21 120.6(3) . . ?
C15 B14 C21 120.1(3) . . ?
C16 C15 C20 117.3(3) . . ?
C16 C15 B14 124.7(3) . . ?
C20 C15 B14 118.0(3) . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 117.6(3) . . ?
C22 C21 B14 121.2(3) . . ?
C26 C21 B14 120.3(3) . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 C27 120.2(3) . . ?
C21 C26 C27 118.9(3) . . ?
C31 C27 C26 129.2(3) . . ?
C31 C27 S28 111.4(2) . . ?
C26 C27 S28 119.4(2) . . ?
C29 S28 C27 92.32(16) . . ?
C30 C29 S28 112.5(3) . . ?
C30 C29 H29 123.8 . . ?
S28 C29 H29 123.8 . . ?
C29 C30 C31 112.6(3) . . ?
C29 C30 H30 123.7 . . ?
C31 C30 H30 123.7 . . ?
C27 C31 C30 111.2(3) . . ?
C27 C31 C00W 125.4(3) . . ?
C30 C31 C00W 123.4(2) . . ?
C34 C33 N12 111.0(2) . . ?
C34 C33 C00W 107.7(2) . . ?
N12 C33 C00W 111.8(2) . . ?
C34 C33 B13 117.5(2) . . ?
N12 C33 B13 102.6(2) . . ?
C00W C33 B13 106.2(2) . . ?
C35 C34 C33 116.7(3) . . ?
C35 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?
C34 C35 S36 116.3(2) . . ?
C34 C35 H35 121.9 . . ?
S36 C35 H35 121.9 . . ?
C35 S36 C00W 92.35(14) . . ?
C38 C37 C42 121.4(3) . . ?
C38 C37 C00W 124.3(3) . . ?
C42 C37 C00W 114.3(3) . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 121.3(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C41 117.9(3) . . ?
C37 C42 B13 111.1(2) . . ?
C41 C42 B13 130.9(3) . . ?
C49 C43 C44 115.6(3) . . ?
C49 C43 B13 120.2(3) . . ?
C44 C43 B13 124.1(3) . . ?
C46 C44 C43 122.5(3) . . ?
C46 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C47 C46 C44 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C44 C46 H46 119.9 . . ?
C48 C47 C46 119.1(3) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C43 122.1(3) . . ?
C48 C49 H49 119.0 . . ?
C43 C49 H49 119.0 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.9(4) . . . . ?
N7 C1 C2 C3 -179.1(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C4 N10 178.9(3) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
N10 C4 C5 C6 -178.3(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
N7 C1 C6 C5 179.7(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C6 C1 N7 O8 153.1(3) . . . . ?
C2 C1 N7 O8 -26.0(4) . . . . ?
C6 C1 N7 O9 -27.4(4) . . . . ?
C2 C1 N7 O9 153.5(3) . . . . ?
C5 C4 N10 N11 179.2(3) . . . . ?
C3 C4 N10 N11 -1.3(4) . . . . ?
C5 C4 N10 B13 -9.2(4) . . . . ?
C3 C4 N10 B13 170.3(3) . . . . ?
C4 N10 N11 N12 -179.8(2) . . . . ?
B13 N10 N11 N12 7.3(3) . . . . ?
N10 N11 N12 B14 -179.7(3) . . . . ?
N10 N11 N12 C33 4.8(3) . . . . ?
N11 N10 B13 C42 -119.1(3) . . . . ?
C4 N10 B13 C42 69.3(4) . . . . ?
N11 N10 B13 C43 109.0(3) . . . . ?
C4 N10 B13 C43 -62.6(3) . . . . ?
N11 N10 B13 C33 -14.2(3) . . . . ?
C4 N10 B13 C33 174.2(3) . . . . ?
N11 N12 B14 C15 20.5(4) . . . . ?
C33 N12 B14 C15 -164.8(3) . . . . ?
N11 N12 B14 C21 -156.3(3) . . . . ?
C33 N12 B14 C21 18.4(5) . . . . ?
N12 B14 C15 C16 34.8(5) . . . . ?
C21 B14 C15 C16 -148.3(3) . . . . ?
N12 B14 C15 C20 -143.7(3) . . . . ?
C21 B14 C15 C20 33.1(4) . . . . ?
C20 C15 C16 C17 0.5(5) . . . . ?
B14 C15 C16 C17 -178.1(3) . . . . ?
C15 C16 C17 C18 1.7(5) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C15 2.6(5) . . . . ?
C16 C15 C20 C19 -2.6(5) . . . . ?
B14 C15 C20 C19 176.1(3) . . . . ?
N12 B14 C21 C22 -127.7(3) . . . . ?
C15 B14 C21 C22 55.5(4) . . . . ?
N12 B14 C21 C26 63.5(4) . . . . ?
C15 B14 C21 C26 -113.3(3) . . . . ?
C26 C21 C22 C23 -1.8(5) . . . . ?
B14 C21 C22 C23 -171.0(3) . . . . ?
C21 C22 C23 C24 3.5(5) . . . . ?
C22 C23 C24 C25 -1.7(5) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
C24 C25 C26 C21 3.4(5) . . . . ?
C24 C25 C26 C27 179.3(3) . . . . ?
C22 C21 C26 C25 -1.6(5) . . . . ?
B14 C21 C26 C25 167.7(3) . . . . ?
C22 C21 C26 C27 -177.5(3) . . . . ?
B14 C21 C26 C27 -8.3(4) . . . . ?
C25 C26 C27 C31 121.5(4) . . . . ?
C21 C26 C27 C31 -62.5(5) . . . . ?
C25 C26 C27 S28 -61.7(4) . . . . ?
C21 C26 C27 S28 114.3(3) . . . . ?
C31 C27 S28 C29 0.5(3) . . . . ?
C26 C27 S28 C29 -176.8(3) . . . . ?
C27 S28 C29 C30 -0.1(3) . . . . ?
S28 C29 C30 C31 -0.4(4) . . . . ?
C26 C27 C31 C30 176.2(3) . . . . ?
S28 C27 C31 C30 -0.8(3) . . . . ?
C26 C27 C31 C00W -3.9(5) . . . . ?
S28 C27 C31 C00W 179.1(2) . . . . ?
C29 C30 C31 C27 0.7(4) . . . . ?
C29 C30 C31 C00W -179.1(3) . . . . ?
C37 C00W C31 C27 -168.1(3) . . . . ?
C33 C00W C31 C27 73.0(4) . . . . ?
S36 C00W C31 C27 -46.9(4) . . . . ?
C37 C00W C31 C30 11.7(4) . . . . ?
C33 C00W C31 C30 -107.1(3) . . . . ?
S36 C00W C31 C30 132.9(3) . . . . ?
N11 N12 C33 C34 -140.0(3) . . . . ?
B14 N12 C33 C34 45.2(4) . . . . ?
N11 N12 C33 C00W 99.7(3) . . . . ?
B14 N12 C33 C00W -75.2(4) . . . . ?
N11 N12 C33 B13 -13.7(3) . . . . ?
B14 N12 C33 B13 171.4(3) . . . . ?
C31 C00W C33 C34 -126.3(3) . . . . ?
C37 C00W C33 C34 111.1(2) . . . . ?
S36 C00W C33 C34 -4.9(3) . . . . ?
C31 C00W C33 N12 -4.0(3) . . . . ?
C37 C00W C33 N12 -126.6(2) . . . . ?
S36 C00W C33 N12 117.4(2) . . . . ?
C31 C00W C33 B13 107.1(3) . . . . ?
C37 C00W C33 B13 -15.6(3) . . . . ?
S36 C00W C33 B13 -131.52(19) . . . . ?
C42 B13 C33 C34 -107.3(3) . . . . ?
C43 B13 C33 C34 22.9(4) . . . . ?
N10 B13 C33 C34 136.7(3) . . . . ?
C42 B13 C33 N12 130.7(2) . . . . ?
C43 B13 C33 N12 -99.1(3) . . . . ?
N10 B13 C33 N12 14.7(2) . . . . ?
C42 B13 C33 C00W 13.2(3) . . . . ?
C43 B13 C33 C00W 143.5(3) . . . . ?
N10 B13 C33 C00W -102.8(2) . . . . ?
N12 C33 C34 C35 -120.4(3) . . . . ?
C00W C33 C34 C35 2.4(3) . . . . ?
B13 C33 C34 C35 122.1(3) . . . . ?
C33 C34 C35 S36 1.6(4) . . . . ?
C34 C35 S36 C00W -4.1(3) . . . . ?
C31 C00W S36 C35 130.0(2) . . . . ?
C37 C00W S36 C35 -107.6(2) . . . . ?
C33 C00W S36 C35 5.0(2) . . . . ?
C31 C00W C37 C38 66.0(4) . . . . ?
C33 C00W C37 C38 -169.0(3) . . . . ?
S36 C00W C37 C38 -55.1(3) . . . . ?
C31 C00W C37 C42 -112.4(3) . . . . ?
C33 C00W C37 C42 12.6(3) . . . . ?
S36 C00W C37 C42 126.5(2) . . . . ?
C42 C37 C38 C39 0.8(4) . . . . ?
C00W C37 C38 C39 -177.4(3) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C41 -0.9(5) . . . . ?
C39 C40 C41 C42 2.4(5) . . . . ?
C38 C37 C42 C41 0.6(4) . . . . ?
C00W C37 C42 C41 179.0(2) . . . . ?
C38 C37 C42 B13 177.7(3) . . . . ?
C00W C37 C42 B13 -3.9(3) . . . . ?
C40 C41 C42 C37 -2.3(4) . . . . ?
C40 C41 C42 B13 -178.7(3) . . . . ?
C43 B13 C42 C37 -138.1(3) . . . . ?
N10 B13 C42 C37 94.6(3) . . . . ?
C33 B13 C42 C37 -6.2(3) . . . . ?
C43 B13 C42 C41 38.5(4) . . . . ?
N10 B13 C42 C41 -88.9(4) . . . . ?
C33 B13 C42 C41 170.4(3) . . . . ?
C42 B13 C43 C49 38.1(4) . . . . ?
N10 B13 C43 C49 168.5(2) . . . . ?
C33 B13 C43 C49 -84.9(3) . . . . ?
C42 B13 C43 C44 -140.0(3) . . . . ?
N10 B13 C43 C44 -9.5(4) . . . . ?
C33 B13 C43 C44 97.1(3) . . . . ?
C49 C43 C44 C46 -2.4(4) . . . . ?
B13 C43 C44 C46 175.8(3) . . . . ?
C43 C44 C46 C47 1.7(5) . . . . ?
C44 C46 C47 C48 0.6(4) . . . . ?
C46 C47 C48 C49 -2.1(4) . . . . ?
C47 C48 C49 C43 1.4(4) . . . . ?
C44 C43 C49 C48 0.8(4) . . . . ?
B13 C43 C49 C48 -177.4(3) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.060



