# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_mo_1203_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2049564'
loop_
_audit_author_name
_audit_author_address
'Yang L.'
;university of goettingen
Germany
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ylong@gwdg.de
'cgolz@gwdg.de '
Lutz.Ackermann@chemie.uni-goettingen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 B10 S'
_chemical_formula_sum            'C14 H20 B10 S'
_chemical_formula_weight         328.46
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.4152(7)
_cell_length_b                   28.237(4)
_cell_length_c                   8.6124(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.204(4)
_cell_angle_gamma                90
_cell_volume                     1762.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7678
_exptl_absorpt_correction_T_min  0.7408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0580 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.9648.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4934
_reflns_number_total             5398
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.6017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84270(3) 0.43390(2) 0.17769(2) 0.01491(6) Uani 1 1 d . . . . .
C1 C 0.50875(12) 0.31546(3) 0.20615(10) 0.01773(16) Uani 1 1 d . . . . .
H1 H 0.466175 0.321746 0.300668 0.021 Uiso 1 1 calc R U . . .
C2 C 0.69307(11) 0.32393(3) 0.20139(9) 0.01327(14) Uani 1 1 d . . . . .
C3 C 0.75276(12) 0.31489(3) 0.06098(10) 0.01740(16) Uani 1 1 d . . . . .
H3 H 0.877789 0.320507 0.056200 0.021 Uiso 1 1 calc R U . . .
C4 C 0.62983(13) 0.29768(3) -0.07203(10) 0.01974(17) Uani 1 1 d . . . . .
H4 H 0.671211 0.291822 -0.167386 0.024 Uiso 1 1 calc R U . . .
C5 C 0.44760(13) 0.28905(3) -0.06613(11) 0.01978(17) Uani 1 1 d . . . . .
H5 H 0.364268 0.277142 -0.156970 0.024 Uiso 1 1 calc R U . . .
C6 C 0.38717(12) 0.29786(3) 0.07304(11) 0.02096(18) Uani 1 1 d . . . . .
H6 H 0.262303 0.291845 0.077461 0.025 Uiso 1 1 calc R U . . .
C7 C 0.82342(11) 0.34118(3) 0.34849(9) 0.01279(14) Uani 1 1 d . . . . .
C8 C 0.90171(11) 0.39932(3) 0.35485(9) 0.01324(14) Uani 1 1 d . . . . .
C9 C 0.62280(11) 0.45779(3) 0.18500(10) 0.01413(15) Uani 1 1 d . . . . .
C10 C 0.46522(12) 0.43845(3) 0.08876(10) 0.01620(16) Uani 1 1 d . . . . .
H10 H 0.474439 0.411730 0.023860 0.019 Uiso 1 1 calc R U . . .
C11 C 0.29400(12) 0.45874(3) 0.08879(11) 0.01901(17) Uani 1 1 d . . . . .
H11 H 0.185755 0.445850 0.023443 0.023 Uiso 1 1 calc R U . . .
C12 C 0.28095(13) 0.49777(3) 0.18406(11) 0.01967(17) Uani 1 1 d . . . . .
H12 H 0.163755 0.511344 0.184164 0.024 Uiso 1 1 calc R U . . .
C13 C 0.43908(13) 0.51704(3) 0.27933(11) 0.01967(17) Uani 1 1 d . . . . .
H13 H 0.429660 0.543702 0.344405 0.024 Uiso 1 1 calc R U . . .
C14 C 0.61078(12) 0.49728(3) 0.27931(10) 0.01699(16) Uani 1 1 d . . . . .
H14 H 0.719137 0.510600 0.343126 0.020 Uiso 1 1 calc R U . . .
B1 B 0.73860(13) 0.38373(3) 0.46024(11) 0.01391(16) Uani 1 1 d . . . . .
H1A H 0.6002(16) 0.3951(4) 0.4182(14) 0.017(3) Uiso 1 1 d . . . . .
B2 B 0.79569(13) 0.32525(3) 0.53242(11) 0.01449(16) Uani 1 1 d . . . . .
H2 H 0.6849(17) 0.3016(4) 0.5381(15) 0.022(3) Uiso 1 1 d . . . . .
B3 B 0.98972(13) 0.30597(3) 0.45774(11) 0.01564(17) Uani 1 1 d . . . . .
H3A H 0.9989(18) 0.2698(5) 0.4155(15) 0.024(3) Uiso 1 1 d . . . . .
B4 B 1.04968(12) 0.35313(3) 0.34070(11) 0.01505(16) Uani 1 1 d . . . . .
H4A H 1.0942(16) 0.3485(4) 0.2304(15) 0.020(3) Uiso 1 1 d . . . . .
B5 B 1.17857(13) 0.34389(4) 0.53627(12) 0.01727(17) Uani 1 1 d . . . . .
H5A H 1.3204(18) 0.3315(5) 0.5567(16) 0.026(3) Uiso 1 1 d . . . . .
B6 B 1.12141(13) 0.40246(3) 0.46767(11) 0.01607(17) Uani 1 1 d . . . . .
H6A H 1.2108(18) 0.4281(5) 0.4302(16) 0.026(3) Uiso 1 1 d . . . . .
B7 B 0.92818(13) 0.42163(3) 0.54251(11) 0.01575(17) Uani 1 1 d . . . . .
H7 H 0.9028(17) 0.4588(5) 0.5526(15) 0.022(3) Uiso 1 1 d . . . . .
B8 B 1.10181(14) 0.38611(4) 0.66269(12) 0.01753(18) Uani 1 1 d . . . . .
H8 H 1.1931(17) 0.4010(4) 0.7651(15) 0.022(3) Uiso 1 1 d . . . . .
B9 B 1.01933(13) 0.32694(4) 0.65627(11) 0.01687(17) Uani 1 1 d . . . . .
H9 H 1.0538(17) 0.3025(5) 0.7571(15) 0.022(3) Uiso 1 1 d . . . . .
B10 B 0.86330(13) 0.37519(3) 0.65793(11) 0.01587(17) Uani 1 1 d . . . . .
H10A H 0.7976(17) 0.3825(5) 0.7557(16) 0.024(3) Uiso 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
S1 C8 1.7863(8) . ?
S1 C9 1.7780(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.3966(11) . ?
C1 C6 1.3918(12) . ?
C2 C3 1.3963(12) . ?
C2 C7 1.5030(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.3921(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.3845(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.3879(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.7383(11) . ?
C7 B1 1.7383(12) . ?
C7 B2 1.7005(12) . ?
C7 B3 1.7041(12) . ?
C7 B4 1.7265(12) . ?
C8 B1 1.7160(12) . ?
C8 B4 1.7252(12) . ?
C8 B6 1.7137(12) . ?
C8 B7 1.7069(12) . ?
C9 C10 1.3933(12) . ?
C9 C14 1.3933(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.3930(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.3894(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.3919(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.3901(12) . ?
C14 H14 0.9500 . ?
B1 H1A 1.064(12) . ?
B1 B2 1.7837(13) . ?
B1 B7 1.7895(13) . ?
B1 B10 1.7738(13) . ?
B2 H2 1.069(13) . ?
B2 B3 1.7808(13) . ?
B2 B9 1.7726(13) . ?
B2 B10 1.7831(14) . ?
B3 H3A 1.091(13) . ?
B3 B4 1.7823(14) . ?
B3 B5 1.7790(14) . ?
B3 B9 1.7787(14) . ?
B4 H4A 1.077(12) . ?
B4 B5 1.7714(14) . ?
B4 B6 1.7814(14) . ?
B5 H5A 1.087(13) . ?
B5 B6 1.7772(14) . ?
B5 B8 1.7868(14) . ?
B5 B9 1.7910(14) . ?
B6 H6A 1.076(13) . ?
B6 B7 1.7753(14) . ?
B6 B8 1.7773(14) . ?
B7 H7 1.074(13) . ?
B7 B8 1.7809(14) . ?
B7 B10 1.7724(14) . ?
B8 H8 1.077(13) . ?
B8 B9 1.7761(14) . ?
B8 B10 1.7872(14) . ?
B9 H9 1.097(13) . ?
B9 B10 1.7894(14) . ?
B10 H10A 1.079(13) . ?

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
C9 S1 C8 103.77(4) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.30(8) . . ?
C1 C2 C7 119.32(7) . . ?
C3 C2 C1 119.04(8) . . ?
C3 C2 C7 121.61(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.28(8) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.38(8) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.73(8) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.27(8) . . ?
C5 C6 H6 119.9 . . ?
C2 C7 C8 118.92(6) . . ?
C2 C7 B1 116.57(6) . . ?
C2 C7 B2 121.11(7) . . ?
C2 C7 B3 122.52(7) . . ?
C2 C7 B4 119.18(7) . . ?
B1 C7 C8 59.15(5) . . ?
B2 C7 C8 109.02(6) . . ?
B2 C7 B1 62.48(5) . . ?
B2 C7 B3 63.08(5) . . ?
B2 C7 B4 113.44(6) . . ?
B3 C7 C8 109.62(6) . . ?
B3 C7 B1 113.70(6) . . ?
B3 C7 B4 62.60(5) . . ?
B4 C7 C8 59.72(5) . . ?
B4 C7 B1 110.78(6) . . ?
C7 C8 S1 118.00(5) . . ?
B1 C8 S1 121.28(6) . . ?
B1 C8 C7 60.42(5) . . ?
B1 C8 B4 111.93(6) . . ?
B4 C8 S1 113.43(5) . . ?
B4 C8 C7 59.80(5) . . ?
B6 C8 S1 119.20(6) . . ?
B6 C8 C7 109.75(6) . . ?
B6 C8 B1 113.91(6) . . ?
B6 C8 B4 62.40(5) . . ?
B7 C8 S1 124.43(6) . . ?
B7 C8 C7 110.44(6) . . ?
B7 C8 B1 63.04(5) . . ?
B7 C8 B4 113.48(6) . . ?
B7 C8 B6 62.53(5) . . ?
C10 C9 S1 119.36(6) . . ?
C10 C9 C14 120.77(8) . . ?
C14 C9 S1 119.76(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.24(8) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.24(8) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.20(8) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.03(8) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.52(8) . . ?
C13 C14 H14 120.2 . . ?
C7 B1 H1A 117.2(7) . . ?
C7 B1 B2 57.72(5) . . ?
C7 B1 B7 106.66(6) . . ?
C7 B1 B10 105.14(6) . . ?
C8 B1 C7 60.42(5) . . ?
C8 B1 H1A 118.7(6) . . ?
C8 B1 B2 106.25(6) . . ?
C8 B1 B7 58.23(5) . . ?
C8 B1 B10 105.06(6) . . ?
B2 B1 H1A 122.7(7) . . ?
B2 B1 B7 107.88(7) . . ?
B7 B1 H1A 125.1(7) . . ?
B10 B1 H1A 129.6(6) . . ?
B10 B1 B2 60.16(5) . . ?
B10 B1 B7 59.66(5) . . ?
C7 B2 B1 59.80(5) . . ?
C7 B2 H2 117.0(7) . . ?
C7 B2 B3 58.56(5) . . ?
C7 B2 B9 105.75(6) . . ?
C7 B2 B10 106.36(6) . . ?
B1 B2 H2 117.9(7) . . ?
B3 B2 B1 107.91(6) . . ?
B3 B2 H2 120.9(7) . . ?
B3 B2 B10 108.40(7) . . ?
B9 B2 B1 107.92(7) . . ?
B9 B2 H2 128.3(7) . . ?
B9 B2 B3 60.07(5) . . ?
B9 B2 B10 60.43(5) . . ?
B10 B2 B1 59.64(5) . . ?
B10 B2 H2 126.0(7) . . ?
C7 B3 B2 58.36(5) . . ?
C7 B3 H3A 116.8(7) . . ?
C7 B3 B4 59.32(5) . . ?
C7 B3 B5 106.16(7) . . ?
C7 B3 B9 105.33(6) . . ?
B2 B3 H3A 121.3(7) . . ?
B2 B3 B4 107.04(6) . . ?
B4 B3 H3A 118.0(7) . . ?
B5 B3 B2 108.05(7) . . ?
B5 B3 H3A 126.2(7) . . ?
B5 B3 B4 59.66(5) . . ?
B9 B3 B2 59.73(5) . . ?
B9 B3 H3A 128.9(7) . . ?
B9 B3 B4 107.46(7) . . ?
B9 B3 B5 60.45(6) . . ?
C7 B4 B3 58.09(5) . . ?
C7 B4 H4A 119.5(6) . . ?
C7 B4 B5 105.53(6) . . ?
C7 B4 B6 107.18(6) . . ?
C8 B4 C7 60.48(5) . . ?
C8 B4 B3 106.65(6) . . ?
C8 B4 H4A 118.1(7) . . ?
C8 B4 B5 105.52(6) . . ?
C8 B4 B6 58.48(5) . . ?
B3 B4 H4A 124.6(7) . . ?
B5 B4 B3 60.08(5) . . ?
B5 B4 H4A 128.0(7) . . ?
B5 B4 B6 60.03(6) . . ?
B6 B4 B3 108.36(7) . . ?
B6 B4 H4A 121.9(7) . . ?
B3 B5 H5A 121.6(7) . . ?
B3 B5 B8 107.86(7) . . ?
B3 B5 B9 59.76(5) . . ?
B4 B5 B3 60.27(5) . . ?
B4 B5 H5A 120.7(7) . . ?
B4 B5 B6 60.27(5) . . ?
B4 B5 B8 107.69(7) . . ?
B4 B5 B9 107.40(7) . . ?
B6 B5 B3 108.70(7) . . ?
B6 B5 H5A 120.6(7) . . ?
B6 B5 B8 59.82(6) . . ?
B6 B5 B9 107.49(7) . . ?
B8 B5 H5A 122.6(7) . . ?
B8 B5 B9 59.53(6) . . ?
B9 B5 H5A 123.6(7) . . ?
C8 B6 B4 59.12(5) . . ?
C8 B6 B5 105.76(6) . . ?
C8 B6 H6A 115.9(7) . . ?
C8 B6 B7 58.55(5) . . ?
C8 B6 B8 105.34(6) . . ?
B4 B6 H6A 117.7(7) . . ?
B5 B6 B4 59.71(5) . . ?
B5 B6 H6A 127.4(7) . . ?
B5 B6 B8 60.36(6) . . ?
B7 B6 B4 107.58(6) . . ?
B7 B6 B5 108.49(7) . . ?
B7 B6 H6A 119.9(7) . . ?
B7 B6 B8 60.17(6) . . ?
B8 B6 B4 107.67(7) . . ?
B8 B6 H6A 129.5(7) . . ?
C8 B7 B1 58.73(5) . . ?
C8 B7 B6 58.92(5) . . ?
C8 B7 H7 116.8(7) . . ?
C8 B7 B8 105.47(7) . . ?
C8 B7 B10 105.51(6) . . ?
B1 B7 H7 118.7(7) . . ?
B6 B7 B1 107.50(6) . . ?
B6 B7 H7 119.8(7) . . ?
B6 B7 B8 59.97(6) . . ?
B8 B7 B1 107.71(7) . . ?
B8 B7 H7 128.4(7) . . ?
B10 B7 B1 59.73(5) . . ?
B10 B7 B6 108.28(7) . . ?
B10 B7 H7 127.2(7) . . ?
B10 B7 B8 60.39(6) . . ?
B5 B8 H8 122.2(7) . . ?
B5 B8 B10 108.18(7) . . ?
B6 B8 B5 59.82(6) . . ?
B6 B8 B7 59.86(5) . . ?
B6 B8 H8 120.7(7) . . ?
B6 B8 B10 107.54(7) . . ?
B7 B8 B5 107.81(7) . . ?
B7 B8 H8 120.6(7) . . ?
B7 B8 B10 59.57(5) . . ?
B9 B8 B5 60.35(6) . . ?
B9 B8 B6 108.14(7) . . ?
B9 B8 B7 108.05(7) . . ?
B9 B8 H8 123.0(7) . . ?
B9 B8 B10 60.29(5) . . ?
B10 B8 H8 122.2(7) . . ?
B2 B9 B3 60.19(5) . . ?
B2 B9 B5 107.88(7) . . ?
B2 B9 B8 108.44(7) . . ?
B2 B9 H9 119.4(7) . . ?
B2 B9 B10 60.07(5) . . ?
B3 B9 B5 59.78(6) . . ?
B3 B9 H9 120.8(7) . . ?
B3 B9 B10 108.21(6) . . ?
B5 B9 H9 123.6(7) . . ?
B8 B9 B3 108.35(7) . . ?
B8 B9 B5 60.12(6) . . ?
B8 B9 H9 123.1(7) . . ?
B8 B9 B10 60.16(6) . . ?
B10 B9 B5 107.90(7) . . ?
B10 B9 H9 121.1(7) . . ?
B1 B10 B2 60.20(5) . . ?
B1 B10 B8 108.13(7) . . ?
B1 B10 B9 107.62(7) . . ?
B1 B10 H10A 119.6(7) . . ?
B2 B10 B8 107.48(7) . . ?
B2 B10 B9 59.50(5) . . ?
B2 B10 H10A 120.6(7) . . ?
B7 B10 B1 60.61(5) . . ?
B7 B10 B2 108.67(7) . . ?
B7 B10 B8 60.04(6) . . ?
B7 B10 B9 107.83(7) . . ?
B7 B10 H10A 121.1(7) . . ?
B8 B10 B9 59.55(6) . . ?
B8 B10 H10A 123.9(7) . . ?
B9 B10 H10A 123.5(7) . . ?

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
S1 C8 B1 C7 106.67(6) . . . . ?
S1 C8 B1 B2 143.06(6) . . . . ?
S1 C8 B1 B7 -115.67(7) . . . . ?
S1 C8 B1 B10 -154.22(6) . . . . ?
S1 C8 B4 C7 -109.87(6) . . . . ?
S1 C8 B4 B3 -146.41(6) . . . . ?
S1 C8 B4 B5 150.80(6) . . . . ?
S1 C8 B4 B6 111.92(6) . . . . ?
S1 C8 B6 B4 -102.81(7) . . . . ?
S1 C8 B6 B5 -141.60(6) . . . . ?
S1 C8 B6 B7 116.07(7) . . . . ?
S1 C8 B6 B8 155.49(6) . . . . ?
S1 C8 B7 B1 110.95(7) . . . . ?
S1 C8 B7 B6 -108.07(7) . . . . ?
S1 C8 B7 B8 -147.44(6) . . . . ?
S1 C8 B7 B10 149.64(6) . . . . ?
S1 C9 C10 C11 -176.80(7) . . . . ?
S1 C9 C14 C13 177.26(7) . . . . ?
C1 C2 C3 C4 -0.01(13) . . . . ?
C1 C2 C7 C8 -108.83(9) . . . . ?
C1 C2 C7 B1 -41.08(10) . . . . ?
C1 C2 C7 B2 31.37(11) . . . . ?
C1 C2 C7 B3 107.34(9) . . . . ?
C1 C2 C7 B4 -178.27(7) . . . . ?
C2 C1 C6 C5 -0.70(14) . . . . ?
C2 C3 C4 C5 -0.45(14) . . . . ?
C2 C7 C8 S1 -6.60(9) . . . . ?
C2 C7 C8 B1 105.38(8) . . . . ?
C2 C7 C8 B4 -108.81(8) . . . . ?
C2 C7 C8 B6 -147.68(7) . . . . ?
C2 C7 C8 B7 145.22(7) . . . . ?
C2 C7 B1 C8 -109.34(7) . . . . ?
C2 C7 B1 B2 113.00(8) . . . . ?
C2 C7 B1 B7 -146.05(7) . . . . ?
C2 C7 B1 B10 151.69(7) . . . . ?
C2 C7 B2 B1 -105.94(8) . . . . ?
C2 C7 B2 B3 113.44(8) . . . . ?
C2 C7 B2 B9 152.18(7) . . . . ?
C2 C7 B2 B10 -144.66(7) . . . . ?
C2 C7 B3 B2 -111.31(8) . . . . ?
C2 C7 B3 B4 108.71(8) . . . . ?
C2 C7 B3 B5 147.13(7) . . . . ?
C2 C7 B3 B9 -149.80(7) . . . . ?
C2 C7 B4 C8 108.39(8) . . . . ?
C2 C7 B4 B3 -113.83(8) . . . . ?
C2 C7 B4 B5 -152.31(7) . . . . ?
C2 C7 B4 B6 144.88(7) . . . . ?
C3 C2 C7 C8 72.95(10) . . . . ?
C3 C2 C7 B1 140.70(8) . . . . ?
C3 C2 C7 B2 -146.85(8) . . . . ?
C3 C2 C7 B3 -70.88(11) . . . . ?
C3 C2 C7 B4 3.51(11) . . . . ?
C3 C4 C5 C6 0.33(14) . . . . ?
C4 C5 C6 C1 0.24(14) . . . . ?
C6 C1 C2 C3 0.58(13) . . . . ?
C6 C1 C2 C7 -177.68(8) . . . . ?
C7 C2 C3 C4 178.21(8) . . . . ?
C7 C8 B1 B2 36.38(6) . . . . ?
C7 C8 B1 B7 137.66(6) . . . . ?
C7 C8 B1 B10 99.11(6) . . . . ?
C7 C8 B4 B3 -36.54(6) . . . . ?
C7 C8 B4 B5 -99.33(7) . . . . ?
C7 C8 B4 B6 -138.21(6) . . . . ?
C7 C8 B6 B4 37.73(6) . . . . ?
C7 C8 B6 B5 -1.05(8) . . . . ?
C7 C8 B6 B7 -103.39(7) . . . . ?
C7 C8 B6 B8 -63.96(8) . . . . ?
C7 C8 B7 B1 -38.69(6) . . . . ?
C7 C8 B7 B6 102.28(7) . . . . ?
C7 C8 B7 B8 62.92(8) . . . . ?
C7 C8 B7 B10 0.00(8) . . . . ?
C7 B1 B2 B3 34.68(6) . . . . ?
C7 B1 B2 B9 98.16(7) . . . . ?
C7 B1 B2 B10 135.93(7) . . . . ?
C7 B1 B7 C8 37.69(6) . . . . ?
C7 B1 B7 B6 3.26(8) . . . . ?
C7 B1 B7 B8 -59.99(8) . . . . ?
C7 B1 B7 B10 -98.09(7) . . . . ?
C7 B1 B10 B2 -37.53(6) . . . . ?
C7 B1 B10 B7 100.70(7) . . . . ?
C7 B1 B10 B8 62.65(8) . . . . ?
C7 B1 B10 B9 -0.25(8) . . . . ?
C7 B2 B3 B4 35.34(6) . . . . ?
C7 B2 B3 B5 98.22(7) . . . . ?
C7 B2 B3 B9 135.97(7) . . . . ?
C7 B2 B9 B3 -38.03(6) . . . . ?
C7 B2 B9 B5 -0.62(9) . . . . ?
C7 B2 B9 B8 63.01(8) . . . . ?
C7 B2 B9 B10 100.16(7) . . . . ?
C7 B2 B10 B1 38.79(6) . . . . ?
C7 B2 B10 B7 1.01(9) . . . . ?
C7 B2 B10 B8 -62.48(8) . . . . ?
C7 B2 B10 B9 -99.14(7) . . . . ?
C7 B3 B4 C8 37.61(6) . . . . ?
C7 B3 B4 B5 136.24(7) . . . . ?
C7 B3 B4 B6 99.21(7) . . . . ?
C7 B3 B5 B4 -38.26(6) . . . . ?
C7 B3 B5 B6 -1.04(9) . . . . ?
C7 B3 B5 B8 62.32(8) . . . . ?
C7 B3 B5 B9 98.75(7) . . . . ?
C7 B3 B9 B2 37.84(6) . . . . ?
C7 B3 B9 B5 -100.15(7) . . . . ?
C7 B3 B9 B8 -63.34(8) . . . . ?
C7 B3 B9 B10 0.38(9) . . . . ?
C7 B4 B5 B3 37.54(6) . . . . ?
C7 B4 B5 B6 -101.17(7) . . . . ?
C7 B4 B5 B8 -63.33(8) . . . . ?
C7 B4 B5 B9 -0.58(9) . . . . ?
C7 B4 B6 C8 -37.37(6) . . . . ?
C7 B4 B6 B5 98.34(7) . . . . ?
C7 B4 B6 B7 -3.20(9) . . . . ?
C7 B4 B6 B8 60.27(8) . . . . ?
C8 S1 C9 C10 -103.69(7) . . . . ?
C8 S1 C9 C14 80.15(7) . . . . ?
C8 C7 B1 B2 -137.65(6) . . . . ?
C8 C7 B1 B7 -36.70(6) . . . . ?
C8 C7 B1 B10 -98.97(7) . . . . ?
C8 C7 B2 B1 37.71(6) . . . . ?
C8 C7 B2 B3 -102.90(6) . . . . ?
C8 C7 B2 B9 -64.16(7) . . . . ?
C8 C7 B2 B10 -1.00(8) . . . . ?
C8 C7 B3 B2 101.94(7) . . . . ?
C8 C7 B3 B4 -38.03(6) . . . . ?
C8 C7 B3 B5 0.39(8) . . . . ?
C8 C7 B3 B9 63.45(8) . . . . ?
C8 C7 B4 B3 137.78(6) . . . . ?
C8 C7 B4 B5 99.31(7) . . . . ?
C8 C7 B4 B6 36.49(6) . . . . ?
C8 B1 B2 C7 -37.60(6) . . . . ?
C8 B1 B2 B3 -2.93(8) . . . . ?
C8 B1 B2 B9 60.55(8) . . . . ?
C8 B1 B2 B10 98.33(7) . . . . ?
C8 B1 B7 B6 -34.43(6) . . . . ?
C8 B1 B7 B8 -97.68(7) . . . . ?
C8 B1 B7 B10 -135.78(7) . . . . ?
C8 B1 B10 B2 -100.35(7) . . . . ?
C8 B1 B10 B7 37.88(6) . . . . ?
C8 B1 B10 B8 -0.17(8) . . . . ?
C8 B1 B10 B9 -63.07(8) . . . . ?
C8 B4 B5 B3 100.56(7) . . . . ?
C8 B4 B5 B6 -38.15(6) . . . . ?
C8 B4 B5 B8 -0.31(9) . . . . ?
C8 B4 B5 B9 62.44(8) . . . . ?
C8 B4 B6 B5 135.72(7) . . . . ?
C8 B4 B6 B7 34.17(6) . . . . ?
C8 B4 B6 B8 97.64(7) . . . . ?
C8 B6 B7 B1 34.35(6) . . . . ?
C8 B6 B7 B8 135.09(7) . . . . ?
C8 B6 B7 B10 97.45(7) . . . . ?
C8 B6 B8 B5 99.67(7) . . . . ?
C8 B6 B8 B7 -38.65(6) . . . . ?
C8 B6 B8 B9 62.11(8) . . . . ?
C8 B6 B8 B10 -1.56(9) . . . . ?
C8 B7 B8 B5 1.72(9) . . . . ?
C8 B7 B8 B6 38.86(6) . . . . ?
C8 B7 B8 B9 -62.07(8) . . . . ?
C8 B7 B8 B10 -99.32(7) . . . . ?
C8 B7 B10 B1 -38.21(6) . . . . ?
C8 B7 B10 B2 -0.62(9) . . . . ?
C8 B7 B10 B8 99.25(7) . . . . ?
C8 B7 B10 B9 62.37(8) . . . . ?
C9 S1 C8 C7 86.32(6) . . . . ?
C9 S1 C8 B1 15.65(7) . . . . ?
C9 S1 C8 B4 153.34(6) . . . . ?
C9 S1 C8 B6 -136.32(6) . . . . ?
C9 S1 C8 B7 -61.24(7) . . . . ?
C9 C10 C11 C12 -0.11(13) . . . . ?
C10 C9 C14 C13 1.15(13) . . . . ?
C10 C11 C12 C13 0.42(14) . . . . ?
C11 C12 C13 C14 0.06(14) . . . . ?
C12 C13 C14 C9 -0.84(13) . . . . ?
C14 C9 C10 C11 -0.67(13) . . . . ?
B1 C7 C8 S1 -111.99(6) . . . . ?
B1 C7 C8 B4 145.80(6) . . . . ?
B1 C7 C8 B6 106.94(7) . . . . ?
B1 C7 C8 B7 39.84(6) . . . . ?
B1 C7 B2 B3 -140.61(7) . . . . ?
B1 C7 B2 B9 -101.87(7) . . . . ?
B1 C7 B2 B10 -38.72(6) . . . . ?
B1 C7 B3 B2 37.92(6) . . . . ?
B1 C7 B3 B4 -102.06(7) . . . . ?
B1 C7 B3 B5 -63.64(8) . . . . ?
B1 C7 B3 B9 -0.57(9) . . . . ?
B1 C7 B4 C8 -31.07(6) . . . . ?
B1 C7 B4 B3 106.71(7) . . . . ?
B1 C7 B4 B5 68.24(8) . . . . ?
B1 C7 B4 B6 5.42(8) . . . . ?
B1 C8 B4 C7 31.80(6) . . . . ?
B1 C8 B4 B3 -4.74(8) . . . . ?
B1 C8 B4 B5 -67.53(8) . . . . ?
B1 C8 B4 B6 -106.41(7) . . . . ?
B1 C8 B6 B4 103.25(7) . . . . ?
B1 C8 B6 B5 64.46(8) . . . . ?
B1 C8 B6 B7 -37.87(7) . . . . ?
B1 C8 B6 B8 1.56(9) . . . . ?
B1 C8 B7 B6 140.97(7) . . . . ?
B1 C8 B7 B8 101.61(7) . . . . ?
B1 C8 B7 B10 38.69(6) . . . . ?
B1 B2 B3 C7 -35.19(6) . . . . ?
B1 B2 B3 B4 0.15(8) . . . . ?
B1 B2 B3 B5 63.03(8) . . . . ?
B1 B2 B3 B9 100.78(7) . . . . ?
B1 B2 B9 B3 -100.77(7) . . . . ?
B1 B2 B9 B5 -63.35(8) . . . . ?
B1 B2 B9 B8 0.27(9) . . . . ?
B1 B2 B9 B10 37.42(6) . . . . ?
B1 B2 B10 B7 -37.78(6) . . . . ?
B1 B2 B10 B8 -101.27(7) . . . . ?
B1 B2 B10 B9 -137.92(7) . . . . ?
B1 B7 B8 B5 63.23(8) . . . . ?
B1 B7 B8 B6 100.37(7) . . . . ?
B1 B7 B8 B9 -0.56(9) . . . . ?
B1 B7 B8 B10 -37.81(6) . . . . ?
B1 B7 B10 B2 37.60(6) . . . . ?
B1 B7 B10 B8 137.46(7) . . . . ?
B1 B7 B10 B9 100.59(7) . . . . ?
B2 C7 C8 S1 -151.17(6) . . . . ?
B2 C7 C8 B1 -39.19(6) . . . . ?
B2 C7 C8 B4 106.62(7) . . . . ?
B2 C7 C8 B6 67.75(8) . . . . ?
B2 C7 C8 B7 0.65(8) . . . . ?
B2 C7 B1 C8 137.65(6) . . . . ?
B2 C7 B1 B7 100.95(7) . . . . ?
B2 C7 B1 B10 38.68(6) . . . . ?
B2 C7 B3 B4 -139.98(7) . . . . ?
B2 C7 B3 B5 -101.56(7) . . . . ?
B2 C7 B3 B9 -38.49(6) . . . . ?
B2 C7 B4 C8 -99.10(7) . . . . ?
B2 C7 B4 B3 38.68(6) . . . . ?
B2 C7 B4 B5 0.21(9) . . . . ?
B2 C7 B4 B6 -62.61(8) . . . . ?
B2 B1 B7 C8 98.40(7) . . . . ?
B2 B1 B7 B6 63.97(8) . . . . ?
B2 B1 B7 B8 0.72(9) . . . . ?
B2 B1 B7 B10 -37.38(6) . . . . ?
B2 B1 B10 B7 138.23(7) . . . . ?
B2 B1 B10 B8 100.18(7) . . . . ?
B2 B1 B10 B9 37.28(6) . . . . ?
B2 B3 B4 C7 -34.94(6) . . . . ?
B2 B3 B4 C8 2.68(8) . . . . ?
B2 B3 B4 B5 101.31(7) . . . . ?
B2 B3 B4 B6 64.27(8) . . . . ?
B2 B3 B5 B4 -99.58(7) . . . . ?
B2 B3 B5 B6 -62.35(8) . . . . ?
B2 B3 B5 B8 1.00(9) . . . . ?
B2 B3 B5 B9 37.43(6) . . . . ?
B2 B3 B9 B5 -138.00(7) . . . . ?
B2 B3 B9 B8 -101.19(7) . . . . ?
B2 B3 B9 B10 -37.46(6) . . . . ?
B2 B9 B10 B1 -37.60(6) . . . . ?
B2 B9 B10 B7 -101.58(7) . . . . ?
B2 B9 B10 B8 -138.67(7) . . . . ?
B3 C7 C8 S1 141.51(6) . . . . ?
B3 C7 C8 B1 -106.51(7) . . . . ?
B3 C7 C8 B4 39.30(6) . . . . ?
B3 C7 C8 B6 0.43(8) . . . . ?
B3 C7 C8 B7 -66.67(8) . . . . ?
B3 C7 B1 C8 99.50(7) . . . . ?
B3 C7 B1 B2 -38.16(6) . . . . ?
B3 C7 B1 B7 62.79(8) . . . . ?
B3 C7 B1 B10 0.52(9) . . . . ?
B3 C7 B2 B1 140.61(7) . . . . ?
B3 C7 B2 B9 38.74(6) . . . . ?
B3 C7 B2 B10 101.90(7) . . . . ?
B3 C7 B4 C8 -137.78(6) . . . . ?
B3 C7 B4 B5 -38.47(6) . . . . ?
B3 C7 B4 B6 -101.29(7) . . . . ?
B3 B2 B9 B5 37.41(6) . . . . ?
B3 B2 B9 B8 101.04(7) . . . . ?
B3 B2 B9 B10 138.19(7) . . . . ?
B3 B2 B10 B1 100.42(7) . . . . ?
B3 B2 B10 B7 62.64(8) . . . . ?
B3 B2 B10 B8 -0.86(9) . . . . ?
B3 B2 B10 B9 -37.51(6) . . . . ?
B3 B4 B5 B6 -138.71(7) . . . . ?
B3 B4 B5 B8 -100.87(7) . . . . ?
B3 B4 B5 B9 -38.12(6) . . . . ?
B3 B4 B6 C8 -98.66(7) . . . . ?
B3 B4 B6 B5 37.06(6) . . . . ?
B3 B4 B6 B7 -64.49(8) . . . . ?
B3 B4 B6 B8 -1.02(9) . . . . ?
B3 B5 B6 C8 1.29(9) . . . . ?
B3 B5 B6 B4 -37.22(6) . . . . ?
B3 B5 B6 B7 62.77(8) . . . . ?
B3 B5 B6 B8 100.24(7) . . . . ?
B3 B5 B8 B6 -101.67(7) . . . . ?
B3 B5 B8 B7 -64.51(8) . . . . ?
B3 B5 B8 B9 36.54(6) . . . . ?
B3 B5 B8 B10 -1.53(9) . . . . ?
B3 B5 B9 B2 -37.60(6) . . . . ?
B3 B5 B9 B8 -139.01(7) . . . . ?
B3 B5 B9 B10 -101.07(7) . . . . ?
B3 B9 B10 B1 -0.08(9) . . . . ?
B3 B9 B10 B2 37.51(6) . . . . ?
B3 B9 B10 B7 -64.06(8) . . . . ?
B3 B9 B10 B8 -101.15(7) . . . . ?
B4 C7 C8 S1 102.21(6) . . . . ?
B4 C7 C8 B1 -145.80(6) . . . . ?
B4 C7 C8 B6 -38.87(6) . . . . ?
B4 C7 C8 B7 -105.96(7) . . . . ?
B4 C7 B1 C8 31.27(6) . . . . ?
B4 C7 B1 B2 -106.38(7) . . . . ?
B4 C7 B1 B7 -5.43(8) . . . . ?
B4 C7 B1 B10 -67.70(8) . . . . ?
B4 C7 B2 B1 102.13(7) . . . . ?
B4 C7 B2 B3 -38.48(6) . . . . ?
B4 C7 B2 B9 0.26(9) . . . . ?
B4 C7 B2 B10 63.41(8) . . . . ?
B4 C7 B3 B2 139.98(7) . . . . ?
B4 C7 B3 B5 38.42(6) . . . . ?
B4 C7 B3 B9 101.48(7) . . . . ?
B4 C8 B1 C7 -31.58(6) . . . . ?
B4 C8 B1 B2 4.81(8) . . . . ?
B4 C8 B1 B7 106.09(7) . . . . ?
B4 C8 B1 B10 67.53(8) . . . . ?
B4 C8 B6 B5 -38.79(6) . . . . ?
B4 C8 B6 B7 -141.12(7) . . . . ?
B4 C8 B6 B8 -101.69(7) . . . . ?
B4 C8 B7 B1 -103.64(7) . . . . ?
B4 C8 B7 B6 37.33(7) . . . . ?
B4 C8 B7 B8 -2.03(9) . . . . ?
B4 C8 B7 B10 -64.95(8) . . . . ?
B4 B3 B5 B6 37.22(6) . . . . ?
B4 B3 B5 B8 100.58(7) . . . . ?
B4 B3 B5 B9 137.01(7) . . . . ?
B4 B3 B9 B2 99.91(7) . . . . ?
B4 B3 B9 B5 -38.09(6) . . . . ?
B4 B3 B9 B8 -1.28(9) . . . . ?
B4 B3 B9 B10 62.45(8) . . . . ?
B4 B5 B6 C8 38.51(6) . . . . ?
B4 B5 B6 B7 100.00(7) . . . . ?
B4 B5 B6 B8 137.46(7) . . . . ?
B4 B5 B8 B6 -38.04(6) . . . . ?
B4 B5 B8 B7 -0.88(9) . . . . ?
B4 B5 B8 B9 100.17(7) . . . . ?
B4 B5 B8 B10 62.09(8) . . . . ?
B4 B5 B9 B2 0.75(9) . . . . ?
B4 B5 B9 B3 38.35(6) . . . . ?
B4 B5 B9 B8 -100.66(7) . . . . ?
B4 B5 B9 B10 -62.72(8) . . . . ?
B4 B6 B7 C8 -34.41(6) . . . . ?
B4 B6 B7 B1 -0.05(9) . . . . ?
B4 B6 B7 B8 100.68(7) . . . . ?
B4 B6 B7 B10 63.04(8) . . . . ?
B4 B6 B8 B5 37.78(6) . . . . ?
B4 B6 B8 B7 -100.54(7) . . . . ?
B4 B6 B8 B9 0.22(9) . . . . ?
B4 B6 B8 B10 -63.45(8) . . . . ?
B5 B3 B4 C7 -136.24(7) . . . . ?
B5 B3 B4 C8 -98.63(7) . . . . ?
B5 B3 B4 B6 -37.03(6) . . . . ?
B5 B3 B9 B2 138.00(7) . . . . ?
B5 B3 B9 B8 36.81(6) . . . . ?
B5 B3 B9 B10 100.54(7) . . . . ?
B5 B4 B6 C8 -135.72(7) . . . . ?
B5 B4 B6 B7 -101.54(7) . . . . ?
B5 B4 B6 B8 -38.07(6) . . . . ?
B5 B6 B7 C8 -97.54(7) . . . . ?
B5 B6 B7 B1 -63.18(8) . . . . ?
B5 B6 B7 B8 37.55(6) . . . . ?
B5 B6 B7 B10 -0.08(9) . . . . ?
B5 B6 B8 B7 -138.32(7) . . . . ?
B5 B6 B8 B9 -37.56(6) . . . . ?
B5 B6 B8 B10 -101.23(7) . . . . ?
B5 B8 B9 B2 -100.47(7) . . . . ?
B5 B8 B9 B3 -36.67(6) . . . . ?
B5 B8 B9 B10 -137.58(7) . . . . ?
B5 B8 B10 B1 -62.09(8) . . . . ?
B5 B8 B10 B2 1.47(9) . . . . ?
B5 B8 B10 B7 -100.40(7) . . . . ?
B5 B8 B10 B9 38.10(6) . . . . ?
B5 B9 B10 B1 63.14(8) . . . . ?
B5 B9 B10 B2 100.74(7) . . . . ?
B5 B9 B10 B7 -0.84(9) . . . . ?
B5 B9 B10 B8 -37.93(6) . . . . ?
B6 C8 B1 C7 -99.99(7) . . . . ?
B6 C8 B1 B2 -63.61(8) . . . . ?
B6 C8 B1 B7 37.67(7) . . . . ?
B6 C8 B1 B10 -0.88(9) . . . . ?
B6 C8 B4 C7 138.21(6) . . . . ?
B6 C8 B4 B3 101.67(7) . . . . ?
B6 C8 B4 B5 38.88(6) . . . . ?
B6 C8 B7 B1 -140.97(7) . . . . ?
B6 C8 B7 B8 -39.36(6) . . . . ?
B6 C8 B7 B10 -102.29(7) . . . . ?
B6 B4 B5 B3 138.71(7) . . . . ?
B6 B4 B5 B8 37.84(6) . . . . ?
B6 B4 B5 B9 100.59(7) . . . . ?
B6 B5 B8 B7 37.16(6) . . . . ?
B6 B5 B8 B9 138.20(7) . . . . ?
B6 B5 B8 B10 100.13(7) . . . . ?
B6 B5 B9 B2 64.25(8) . . . . ?
B6 B5 B9 B3 101.85(7) . . . . ?
B6 B5 B9 B8 -37.16(6) . . . . ?
B6 B5 B9 B10 0.78(9) . . . . ?
B6 B7 B8 B5 -37.14(6) . . . . ?
B6 B7 B8 B9 -100.93(7) . . . . ?
B6 B7 B8 B10 -138.18(7) . . . . ?
B6 B7 B10 B1 -100.02(7) . . . . ?
B6 B7 B10 B2 -62.42(8) . . . . ?
B6 B7 B10 B8 37.44(6) . . . . ?
B6 B7 B10 B9 0.57(9) . . . . ?
B6 B8 B9 B2 -63.15(8) . . . . ?
B6 B8 B9 B3 0.66(9) . . . . ?
B6 B8 B9 B5 37.32(6) . . . . ?
B6 B8 B9 B10 -100.26(7) . . . . ?
B6 B8 B10 B1 1.09(9) . . . . ?
B6 B8 B10 B2 64.66(8) . . . . ?
B6 B8 B10 B7 -37.22(6) . . . . ?
B6 B8 B10 B9 101.28(7) . . . . ?
B7 C8 B1 C7 -137.66(6) . . . . ?
B7 C8 B1 B2 -101.28(7) . . . . ?
B7 C8 B1 B10 -38.55(6) . . . . ?
B7 C8 B4 C7 100.82(7) . . . . ?
B7 C8 B4 B3 64.28(8) . . . . ?
B7 C8 B4 B5 1.49(9) . . . . ?
B7 C8 B4 B6 -37.39(7) . . . . ?
B7 C8 B6 B4 141.12(7) . . . . ?
B7 C8 B6 B5 102.33(7) . . . . ?
B7 C8 B6 B8 39.43(6) . . . . ?
B7 B1 B2 C7 -98.78(7) . . . . ?
B7 B1 B2 B3 -64.10(8) . . . . ?
B7 B1 B2 B9 -0.62(8) . . . . ?
B7 B1 B2 B10 37.16(6) . . . . ?
B7 B1 B10 B2 -138.23(7) . . . . ?
B7 B1 B10 B8 -38.05(6) . . . . ?
B7 B1 B10 B9 -100.95(7) . . . . ?
B7 B6 B8 B5 138.32(7) . . . . ?
B7 B6 B8 B9 100.76(7) . . . . ?
B7 B6 B8 B10 37.09(6) . . . . ?
B7 B8 B9 B2 0.18(9) . . . . ?
B7 B8 B9 B3 63.98(8) . . . . ?
B7 B8 B9 B5 100.65(7) . . . . ?
B7 B8 B9 B10 -36.93(6) . . . . ?
B7 B8 B10 B1 38.31(6) . . . . ?
B7 B8 B10 B2 101.87(7) . . . . ?
B7 B8 B10 B9 138.50(7) . . . . ?
B8 B5 B6 C8 -98.95(7) . . . . ?
B8 B5 B6 B4 -137.46(7) . . . . ?
B8 B5 B6 B7 -37.47(6) . . . . ?
B8 B5 B9 B2 101.42(7) . . . . ?
B8 B5 B9 B3 139.01(7) . . . . ?
B8 B5 B9 B10 37.95(6) . . . . ?
B8 B6 B7 C8 -135.09(7) . . . . ?
B8 B6 B7 B1 -100.73(7) . . . . ?
B8 B6 B7 B10 -37.63(6) . . . . ?
B8 B7 B10 B1 -137.46(7) . . . . ?
B8 B7 B10 B2 -99.86(7) . . . . ?
B8 B7 B10 B9 -36.87(6) . . . . ?
B8 B9 B10 B1 101.07(7) . . . . ?
B8 B9 B10 B2 138.67(7) . . . . ?
B8 B9 B10 B7 37.09(6) . . . . ?
B9 B2 B3 C7 -135.97(7) . . . . ?
B9 B2 B3 B4 -100.63(7) . . . . ?
B9 B2 B3 B5 -37.75(6) . . . . ?
B9 B2 B10 B1 137.92(7) . . . . ?
B9 B2 B10 B7 100.15(7) . . . . ?
B9 B2 B10 B8 36.65(6) . . . . ?
B9 B3 B4 C7 -97.79(7) . . . . ?
B9 B3 B4 C8 -60.18(8) . . . . ?
B9 B3 B4 B5 38.45(6) . . . . ?
B9 B3 B4 B6 1.42(8) . . . . ?
B9 B3 B5 B4 -137.01(7) . . . . ?
B9 B3 B5 B6 -99.79(7) . . . . ?
B9 B3 B5 B8 -36.43(6) . . . . ?
B9 B5 B6 C8 -61.92(8) . . . . ?
B9 B5 B6 B4 -100.43(7) . . . . ?
B9 B5 B6 B7 -0.43(9) . . . . ?
B9 B5 B6 B8 37.03(6) . . . . ?
B9 B5 B8 B6 -138.20(7) . . . . ?
B9 B5 B8 B7 -101.04(7) . . . . ?
B9 B5 B8 B10 -38.07(6) . . . . ?
B9 B8 B10 B1 -100.19(7) . . . . ?
B9 B8 B10 B2 -36.63(6) . . . . ?
B9 B8 B10 B7 -138.50(7) . . . . ?
B10 B1 B2 C7 -135.93(7) . . . . ?
B10 B1 B2 B3 -101.25(7) . . . . ?
B10 B1 B2 B9 -37.77(6) . . . . ?
B10 B1 B7 C8 135.78(7) . . . . ?
B10 B1 B7 B6 101.35(7) . . . . ?
B10 B1 B7 B8 38.10(6) . . . . ?
B10 B2 B3 C7 -98.31(7) . . . . ?
B10 B2 B3 B4 -62.97(8) . . . . ?
B10 B2 B3 B5 -0.09(9) . . . . ?
B10 B2 B3 B9 37.67(6) . . . . ?
B10 B2 B9 B3 -138.19(7) . . . . ?
B10 B2 B9 B5 -100.78(7) . . . . ?
B10 B2 B9 B8 -37.15(6) . . . . ?
B10 B7 B8 B5 101.03(7) . . . . ?
B10 B7 B8 B6 138.18(7) . . . . ?
B10 B7 B8 B9 37.25(6) . . . . ?
B10 B8 B9 B2 37.11(6) . . . . ?
B10 B8 B9 B3 100.92(7) . . . . ?
B10 B8 B9 B5 137.58(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1222_CG_0m
_database_code_depnum_ccdc_archive 'CCDC 2049566'
loop_
_audit_author_name
_audit_author_address
S
;university of goettingen
Germany
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C14 H19 B10 F1 S'
_chemical_formula_sum            'C14 H19 B10 F S'
_chemical_formula_weight         346.614
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   6.5577(11)
_cell_length_b                   27.779(5)
_cell_length_c                   10.1198(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.877(5)
_cell_angle_gamma                90
_cell_volume                     1810.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9317
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.520
_cell_measurement_theta_min      2.519
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7679
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.9753.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             712.711
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.263
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            63225
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         2.18
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              40
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                5512
_reflns_number_total             6029
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.4257
_refine_diff_density_min         -0.2445
_refine_diff_density_rms         0.0481
_refine_ls_d_res_high            0.6795
_refine_ls_d_res_low             9.3572
_refine_ls_goodness_of_fit_ref   1.0881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.0881
_refine_ls_shift/su_max          0.1331
_refine_ls_shift/su_mean         0.0048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+0.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0806
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Others
 Sof(H2)=Sof(F1B)=1-FVAR(1)
 Sof(F1A)=Sof(H6)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
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_refinement_flags_posn
_atom_site_disorder_group
S1 S 0.14675(3) 0.684100(7) 0.563911(19) 0.01691(5) Uani 1.000000 . .
F1A F 0.07179(9) 0.77082(2) 0.38779(6) 0.02616(17) Uani 0.924(2) . 1
C1 C 0.32622(13) 0.72978(3) 0.54437(8) 0.01623(14) Uani 1.000000 . .
C2 C 0.26644(13) 0.76880(3) 0.45938(8) 0.01848(15) Uani 1.000000 . .
H2 H 0.12825(13) 0.77005(3) 0.40982(8) 0.02218(18) Uiso 0.076(2) R 2
C3 C 0.40148(15) 0.80574(3) 0.44482(9) 0.02286(16) Uani 1.000000 . .
H3 H 0.35720(15) 0.83207(3) 0.38650(9) 0.0274(2) Uiso 1.000000 R .
C4 C 0.60342(15) 0.80355(3) 0.51731(10) 0.02538(18) Uani 1.000000 . .
H4 H 0.69877(15) 0.82846(3) 0.50759(10) 0.0305(2) Uiso 1.000000 R .
C5 C 0.66764(15) 0.76540(3) 0.60383(10) 0.02575(18) Uani 1.000000 . .
H5 H 0.80602(15) 0.76428(3) 0.65313(10) 0.0309(2) Uiso 1.000000 R .
C6 C 0.52899(14) 0.72892(3) 0.61800(9) 0.02096(16) Uani 1.000000 . .
H6 H 0.57235(14) 0.70312(3) 0.67837(9) 0.02515(19) Uiso 0.924(2) R 1
C7 C 0.17825(11) 0.64193(3) 0.43619(7) 0.01205(12) Uani 1.000000 . .
C8 C 0.29513(11) 0.58724(3) 0.49072(7) 0.01151(12) Uani 1.000000 . .
C9 C 0.37709(12) 0.57987(3) 0.63811(7) 0.01439(13) Uani 1.000000 . .
C10 C 0.58356(13) 0.59086(3) 0.69272(8) 0.02035(15) Uani 1.000000 . .
H10 H 0.67096(13) 0.60410(3) 0.63709(8) 0.02442(18) Uiso 1.000000 R .
C11 C 0.66184(15) 0.58246(4) 0.82866(9) 0.02640(19) Uani 1.000000 . .
H11 H 0.80267(15) 0.58983(4) 0.86514(9) 0.0317(2) Uiso 1.000000 R .
C12 C 0.53557(17) 0.56344(3) 0.91071(8) 0.0282(2) Uani 1.000000 . .
H12 H 0.58893(17) 0.55820(3) 1.00356(8) 0.0338(2) Uiso 1.000000 R .
C13 C 0.33147(18) 0.55209(3) 0.85711(9) 0.02746(19) Uani 1.000000 . .
H13 H 0.24489(18) 0.53887(3) 0.91331(9) 0.0330(2) Uiso 1.000000 R .
C14 C 0.25191(14) 0.55992(3) 0.72103(8) 0.02079(16) Uani 1.000000 . .
H14 H 0.11201(14) 0.55163(3) 0.68470(8) 0.02495(19) Uiso 1.000000 R .
B1 B 0.02812(12) 0.59178(3) 0.43802(8) 0.01378(14) Uani 1.000000 . .
H1 H -0.0682(17) 0.5902(4) 0.5122(11) 0.01654(17) Uiso 1.000000 R .
B2 B -0.02247(13) 0.57024(3) 0.27038(9) 0.01532(15) Uani 1.000000 . .
H2a H -0.1644(17) 0.5521(4) 0.2302(11) 0.01838(18) Uiso 1.000000 R .
B3 B 0.17354(13) 0.54237(3) 0.39217(8) 0.01339(14) Uani 1.000000 . .
H3a H 0.1635(17) 0.5080(4) 0.4386(11) 0.01607(17) Uiso 1.000000 R .
B4 B 0.41919(12) 0.56497(3) 0.37072(8) 0.01299(14) Uani 1.000000 . .
H4a H 0.5576(17) 0.5446(4) 0.4041(11) 0.01559(16) Uiso 1.000000 R .
B5 B 0.42104(12) 0.62792(3) 0.40522(8) 0.01279(14) Uani 1.000000 . .
H5a H 0.5499(16) 0.6468(4) 0.4576(11) 0.01535(16) Uiso 1.000000 R .
B6 B 0.37619(13) 0.60744(3) 0.23707(8) 0.01399(14) Uani 1.000000 . .
H6a H 0.4935(17) 0.6139(4) 0.1745(11) 0.01679(17) Uiso 1.000000 R .
B7 B 0.22671(13) 0.65611(3) 0.28171(8) 0.01395(14) Uani 1.000000 . .
H7 H 0.2469(17) 0.6935(4) 0.2607(11) 0.01674(17) Uiso 1.000000 R .
B8 B -0.01890(13) 0.63311(3) 0.30144(9) 0.01480(14) Uani 1.000000 . .
H8 H -0.1473(17) 0.6559(4) 0.2975(11) 0.01776(17) Uiso 1.000000 R .
B9 B 0.10332(13) 0.61007(3) 0.17263(8) 0.01533(15) Uani 1.000000 . .
H9 H 0.0376(17) 0.6194(4) 0.0661(11) 0.01840(18) Uiso 1.000000 R .
B10 B 0.22071(13) 0.55419(3) 0.22774(8) 0.01452(14) Uani 1.000000 . .
H10a H 0.2341(17) 0.5246(4) 0.1599(11) 0.01742(17) Uiso 1.000000 R .
F1B F 0.6121(13) 0.6936(3) 0.6858(8) 0.029(2) Uani 0.076(2) . 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7669(8) . ?
S1 C7 1.7850(7) . ?
F1A C2 1.3448(10) . ?
C1 C2 1.3933(11) . ?
C1 C6 1.3964(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.3814(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.3889(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.3886(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3867(13) . ?
C6 H6 0.9500 . ?
C6 F1B 1.260(7) . ?
C7 C8 1.7439(10) . ?
C7 B1 1.7081(11) . ?
C7 B5 1.7243(11) . ?
C7 B7 1.6992(11) . ?
C7 B8 1.7104(11) . ?
C8 C9 1.5010(10) . ?
C8 B1 1.7361(11) . ?
C8 B3 1.6982(11) . ?
C8 B4 1.7005(11) . ?
C8 B5 1.7254(11) . ?
C9 C10 1.3962(11) . ?
C9 C14 1.3947(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.3943(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.3834(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.3824(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3945(12) . ?
C14 H14 0.9500 . ?
B1 H1 1.069(11) . ?
B1 B2 1.7703(12) . ?
B1 B3 1.7821(12) . ?
B1 B8 1.7784(12) . ?
B2 H2a 1.069(11) . ?
B2 B3 1.7812(12) . ?
B2 B8 1.7741(13) . ?
B2 B9 1.7865(12) . ?
B2 B10 1.7854(12) . ?
B3 H3a 1.071(11) . ?
B3 B4 1.7800(12) . ?
B3 B10 1.7795(12) . ?
B4 H4a 1.070(11) . ?
B4 B5 1.7827(12) . ?
B4 B6 1.7767(12) . ?
B4 B10 1.7795(12) . ?
B5 H5a 1.050(11) . ?
B5 B6 1.7655(12) . ?
B5 B7 1.7884(12) . ?
B6 H6a 1.099(11) . ?
B6 B7 1.7776(12) . ?
B6 B9 1.7867(12) . ?
B6 B10 1.7889(12) . ?
B7 H7 1.075(11) . ?
B7 B8 1.7786(12) . ?
B7 B9 1.7810(12) . ?
B8 H8 1.049(11) . ?
B8 B9 1.7736(12) . ?
B9 H9 1.114(11) . ?
B9 B10 1.7751(12) . ?
B10 H10a 1.086(11) . ?

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
C7 S1 C1 102.69(3) . . ?
C2 C1 S1 120.80(6) . . ?
C6 C1 S1 121.02(6) . . ?
C6 C1 C2 118.12(7) . . ?
C1 C2 F1A 119.54(7) . . ?
H2 C2 F1A 0.78(5) . . ?
H2 C2 C1 118.91(5) . . ?
C3 C2 F1A 118.29(7) . . ?
C3 C2 C1 122.17(8) . . ?
C3 C2 H2 118.91(5) . . ?
H3 C3 C2 120.74(5) . . ?
C4 C3 C2 118.53(8) . . ?
C4 C3 H3 120.74(5) . . ?
H4 C4 C3 119.60(5) . . ?
C5 C4 C3 120.80(8) . . ?
C5 C4 H4 119.60(5) . . ?
H5 C5 C4 120.13(5) . . ?
C6 C5 C4 119.74(8) . . ?
C6 C5 H5 120.13(5) . . ?
C5 C6 C1 120.62(8) . . ?
H6 C6 C1 119.69(5) . . ?
H6 C6 C5 119.69(5) . . ?
F1B C6 C1 125.1(4) . . ?
F1B C6 C5 113.6(4) . . ?
F1B C6 H6 10.4(4) . . ?
C8 C7 S1 116.53(5) . . ?
B1 C7 S1 112.44(5) . . ?
B1 C7 C8 60.38(4) . . ?
B5 C7 S1 121.12(5) . . ?
B5 C7 C8 59.67(4) . . ?
B5 C7 B1 111.82(5) . . ?
B7 C7 S1 125.55(5) . . ?
B7 C7 C8 110.23(5) . . ?
B7 C7 B1 114.03(6) . . ?
B7 C7 B5 62.98(5) . . ?
B8 C7 S1 119.87(5) . . ?
B8 C7 C8 110.39(5) . . ?
B8 C7 B1 62.70(5) . . ?
B8 C7 B5 114.06(6) . . ?
B8 C7 B7 62.88(5) . . ?
C9 C8 C7 119.13(6) . . ?
B1 C8 C7 58.79(4) . . ?
B1 C8 C9 117.80(6) . . ?
B3 C8 C7 108.91(5) . . ?
B3 C8 C9 121.60(6) . . ?
B3 C8 B1 62.51(5) . . ?
B4 C8 C7 109.38(5) . . ?
B4 C8 C9 122.02(6) . . ?
B4 C8 B1 113.44(5) . . ?
B4 C8 B3 63.17(5) . . ?
B5 C8 C7 59.60(4) . . ?
B5 C8 C9 118.17(6) . . ?
B5 C8 B1 110.41(5) . . ?
B5 C8 B3 113.72(5) . . ?
B5 C8 B4 62.70(5) . . ?
C10 C9 C8 120.14(7) . . ?
C14 C9 C8 120.73(7) . . ?
C14 C9 C10 119.05(7) . . ?
H10 C10 C9 119.90(5) . . ?
C11 C10 C9 120.19(8) . . ?
C11 C10 H10 119.90(6) . . ?
H11 C11 C10 119.82(6) . . ?
C12 C11 C10 120.36(9) . . ?
C12 C11 H11 119.82(5) . . ?
H12 C12 C11 120.12(5) . . ?
C13 C12 C11 119.77(8) . . ?
C13 C12 H12 120.12(5) . . ?
H13 C13 C12 119.80(5) . . ?
C14 C13 C12 120.40(9) . . ?
C14 C13 H13 119.80(6) . . ?
C13 C14 C9 120.21(9) . . ?
H14 C14 C9 119.90(5) . . ?
H14 C14 C13 119.90(6) . . ?
C8 B1 C7 60.83(4) . . ?
H1 B1 C7 117.4(6) . . ?
H1 B1 C8 118.5(6) . . ?
B2 B1 C7 105.63(6) . . ?
B2 B1 C8 105.40(6) . . ?
B2 B1 H1 129.0(6) . . ?
B3 B1 C7 106.71(5) . . ?
B3 B1 C8 57.70(4) . . ?
B3 B1 H1 124.5(6) . . ?
B3 B1 B2 60.18(5) . . ?
B8 B1 C7 58.72(4) . . ?
B8 B1 C8 107.61(5) . . ?
B8 B1 H1 122.3(6) . . ?
B8 B1 B2 59.99(5) . . ?
B8 B1 B3 108.52(6) . . ?
H2a B2 B1 121.0(6) . . ?
B3 B2 B1 60.24(5) . . ?
B3 B2 H2a 121.4(6) . . ?
B8 B2 B1 60.23(5) . . ?
B8 B2 H2a 120.8(6) . . ?
B8 B2 B3 108.76(6) . . ?
B9 B2 B1 107.38(6) . . ?
B9 B2 H2a 122.8(6) . . ?
B9 B2 B3 107.70(6) . . ?
B9 B2 B8 59.75(5) . . ?
B10 B2 B1 107.55(6) . . ?
B10 B2 H2a 123.0(6) . . ?
B10 B2 B3 59.86(5) . . ?
B10 B2 B8 107.82(6) . . ?
B10 B2 B9 59.60(5) . . ?
B1 B3 C8 59.79(4) . . ?
B2 B3 C8 106.55(6) . . ?
B2 B3 B1 59.58(5) . . ?
H3a B3 C8 117.2(6) . . ?
H3a B3 B1 119.5(6) . . ?
H3a B3 B2 126.5(6) . . ?
B4 B3 C8 58.48(4) . . ?
B4 B3 B1 107.52(6) . . ?
B4 B3 B2 108.29(6) . . ?
B4 B3 H3a 120.0(6) . . ?
B10 B3 C8 105.57(6) . . ?
B10 B3 B1 107.29(6) . . ?
B10 B3 B2 60.19(5) . . ?
B10 B3 H3a 127.6(6) . . ?
B10 B3 B4 59.99(5) . . ?
B3 B4 C8 58.35(4) . . ?
H4a B4 C8 117.3(6) . . ?
H4a B4 B3 120.5(6) . . ?
B5 B4 C8 59.33(4) . . ?
B5 B4 B3 107.16(5) . . ?
B5 B4 H4a 119.0(6) . . ?
B6 B4 C8 105.88(6) . . ?
B6 B4 B3 108.05(6) . . ?
B6 B4 H4a 126.6(6) . . ?
B6 B4 B5 59.47(5) . . ?
B10 B4 C8 105.47(6) . . ?
B10 B4 B3 59.99(5) . . ?
B10 B4 H4a 127.9(6) . . ?
B10 B4 B5 107.53(6) . . ?
B10 B4 B6 60.40(5) . . ?
C8 B5 C7 60.73(4) . . ?
B4 B5 C7 106.54(5) . . ?
B4 B5 C8 57.96(4) . . ?
H5a B5 C7 118.6(6) . . ?
H5a B5 C8 119.3(6) . . ?
H5a B5 B4 124.4(6) . . ?
B6 B5 C7 104.85(5) . . ?
B6 B5 C8 105.30(6) . . ?
B6 B5 B4 60.09(5) . . ?
B6 B5 H5a 128.3(6) . . ?
B7 B5 C7 57.82(4) . . ?
B7 B5 C8 106.97(5) . . ?
B7 B5 B4 108.36(6) . . ?
B7 B5 H5a 122.3(6) . . ?
B7 B5 B6 60.02(5) . . ?
B5 B6 B4 60.43(5) . . ?
H6a B6 B4 121.3(6) . . ?
H6a B6 B5 119.7(6) . . ?
B7 B6 B4 109.11(6) . . ?
B7 B6 B5 60.63(5) . . ?
B7 B6 H6a 120.1(6) . . ?
B9 B6 B4 108.01(6) . . ?
B9 B6 B5 108.17(6) . . ?
B9 B6 H6a 123.0(6) . . ?
B9 B6 B7 59.96(5) . . ?
B10 B6 B4 59.88(5) . . ?
B10 B6 B5 107.87(6) . . ?
B10 B6 H6a 123.9(6) . . ?
B10 B6 B7 107.83(6) . . ?
B10 B6 B9 59.53(5) . . ?
B5 B7 C7 59.19(4) . . ?
B6 B7 C7 105.39(5) . . ?
B6 B7 B5 59.35(5) . . ?
H7 B7 C7 117.2(6) . . ?
H7 B7 B5 117.6(6) . . ?
H7 B7 B6 126.2(6) . . ?
B8 B7 C7 58.87(4) . . ?
B8 B7 B5 107.77(6) . . ?
B8 B7 B6 108.05(6) . . ?
B8 B7 H7 121.2(6) . . ?
B9 B7 C7 105.18(6) . . ?
B9 B7 B5 107.41(6) . . ?
B9 B7 B6 60.27(5) . . ?
B9 B7 H7 129.1(6) . . ?
B9 B7 B8 59.77(5) . . ?
B1 B8 C7 58.59(4) . . ?
B2 B8 C7 105.37(6) . . ?
B2 B8 B1 59.78(5) . . ?
B7 B8 C7 58.25(4) . . ?
B7 B8 B1 106.93(6) . . ?
B7 B8 B2 108.40(6) . . ?
H8 B8 C7 115.1(6) . . ?
H8 B8 B1 116.1(6) . . ?
H8 B8 B2 127.2(6) . . ?
H8 B8 B7 121.1(6) . . ?
B9 B8 C7 105.03(6) . . ?
B9 B8 B1 107.58(6) . . ?
B9 B8 B2 60.47(5) . . ?
B9 B8 B7 60.18(5) . . ?
B9 B8 H8 131.4(6) . . ?
B6 B9 B2 107.93(6) . . ?
B7 B9 B2 107.75(6) . . ?
B7 B9 B6 59.77(5) . . ?
B8 B9 B2 59.78(5) . . ?
B8 B9 B6 107.87(6) . . ?
B8 B9 B7 60.05(5) . . ?
H9 B9 B2 123.0(6) . . ?
H9 B9 B6 122.8(6) . . ?
H9 B9 B7 118.8(6) . . ?
H9 B9 B8 118.8(6) . . ?
B10 B9 B2 60.17(5) . . ?
B10 B9 B6 60.30(5) . . ?
B10 B9 B7 108.29(6) . . ?
B10 B9 B8 108.30(6) . . ?
B10 B9 H9 125.0(6) . . ?
B3 B10 B2 59.95(5) . . ?
B4 B10 B2 108.13(6) . . ?
B4 B10 B3 60.02(5) . . ?
B6 B10 B2 107.88(6) . . ?
B6 B10 B3 107.53(6) . . ?
B6 B10 B4 59.72(5) . . ?
B9 B10 B2 60.23(5) . . ?
B9 B10 B3 108.28(6) . . ?
B9 B10 B4 108.40(6) . . ?
B9 B10 B6 60.17(5) . . ?
H10a B10 B2 121.6(6) . . ?
H10a B10 B3 120.0(6) . . ?
H10a B10 B4 120.5(6) . . ?
H10a B10 B6 123.1(6) . . ?
H10a B10 B9 123.1(6) . . ?

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
S1 C1 C2 F1A -2.37(7) . . . . ?
S1 C1 C2 C3 178.17(6) . . . . ?
S1 C1 C6 C5 -178.80(7) . . . . ?
S1 C1 C6 F1B 11.8(5) . . . . ?
S1 C7 B7 B5 110.40(8) . . . . ?
S1 C7 B7 B6 149.16(6) . . . . ?
S1 C7 B7 B8 -108.77(8) . . . . ?
S1 C7 B7 B9 -148.11(6) . . . . ?
F1A C2 C1 C6 -179.57(8) . . . . ?
F1A C2 C3 C4 -179.25(8) . . . . ?
C1 C2 C3 C4 0.21(10) . . . . ?
C1 C6 C5 C4 1.07(10) . . . . ?
C2 C3 C4 C5 -0.79(10) . . . . ?
C3 C4 C5 C6 0.16(11) . . . . ?
C4 C5 C6 F1B 171.6(4) . . . . ?
C7 C8 C9 C10 -91.96(7) . . . . ?
C7 C8 C9 C14 91.11(7) . . . . ?
C7 C8 B3 B1 -37.28(6) . . . . ?
C7 C8 B3 B2 1.06(5) . . . . ?
C7 C8 B3 B4 102.70(7) . . . . ?
C7 C8 B3 B10 63.95(5) . . . . ?
C8 C9 C10 C11 -177.75(8) . . . . ?
C8 C9 C14 C13 178.32(8) . . . . ?
C9 C10 C11 C12 -0.36(10) . . . . ?
C9 C14 C13 C12 -0.82(10) . . . . ?
C10 C11 C12 C13 0.91(11) . . . . ?
C11 C12 C13 C14 -0.32(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1274_CG_0m
_database_code_depnum_ccdc_archive 'CCDC 2063919'
loop_
_audit_author_name
_audit_author_address
'Long ylong'
;university of goettingen
Germany
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C26 H27 B10 N S'
_chemical_formula_sum            'C26 H27 B10 N S'
_chemical_formula_weight         493.819
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.2524(16)
_cell_length_b                   12.5432(12)
_cell_length_c                   14.6594(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.765(4)
_cell_angle_gamma                90
_cell_volume                     2607.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.598
_cell_measurement_theta_min      2.501
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8662
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.8662.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             1024.773
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.202
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9943
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64187
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9943
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         2.10
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -19
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -12
_reflns_number_gt                6824
_reflns_number_total             7308
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.5241
_refine_diff_density_min         -0.3481
_refine_diff_density_rms         0.0570
_refine_ls_d_res_high            0.7189
_refine_ls_d_res_low             9.6922
_refine_ls_goodness_of_fit_ref   1.0666
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.0666
_refine_ls_shift/su_max          0.0741
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+1.4256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1167
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25),
  C26(H26)
;
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_refinement_flags_posn
S1 S 0.33580(2) 0.73918(2) 0.668188(19) 0.01974(8) Uani 1.000000 .
N1 N 0.48281(7) 0.32391(8) 0.82046(7) 0.01894(19) Uani 1.000000 .
C1 C 0.30052(8) 0.73010(9) 0.54833(8) 0.0183(2) Uani 1.000000 .
C2 C 0.38627(8) 0.74915(9) 0.47333(8) 0.0178(2) Uani 1.000000 .
C3 C 0.48792(8) 0.75767(9) 0.51070(8) 0.0183(2) Uani 1.000000 .
C4 C 0.52494(9) 0.85247(10) 0.54908(9) 0.0231(2) Uani 1.000000 .
H4 H 0.48475(9) 0.91194(10) 0.55506(9) 0.0277(3) Uiso 1.000000 R
C5 C 0.62060(9) 0.86000(11) 0.57859(9) 0.0260(2) Uani 1.000000 .
H5 H 0.64520(9) 0.92434(11) 0.60553(9) 0.0312(3) Uiso 1.000000 R
C6 C 0.68037(9) 0.77423(11) 0.56896(9) 0.0256(2) Uani 1.000000 .
H6 H 0.74583(9) 0.78009(11) 0.58821(9) 0.0307(3) Uiso 1.000000 R
C7 C 0.64377(9) 0.68004(11) 0.53106(10) 0.0274(3) Uani 1.000000 .
H7 H 0.68435(9) 0.62102(11) 0.52463(10) 0.0329(3) Uiso 1.000000 R
C8 C 0.54820(8) 0.67120(10) 0.50237(9) 0.0244(2) Uani 1.000000 .
H8 H 0.52372(8) 0.60603(10) 0.47697(9) 0.0293(3) Uiso 1.000000 R
C9 C 0.37861(8) 0.61096(9) 0.70256(8) 0.0192(2) Uani 1.000000 .
C10 C 0.47500(8) 0.59947(9) 0.72889(8) 0.0194(2) Uani 1.000000 .
H10 H 0.51691(8) 0.65688(9) 0.72104(8) 0.0232(3) Uiso 1.000000 R
C11 C 0.50943(8) 0.50380(9) 0.76661(8) 0.0189(2) Uani 1.000000 .
H11 H 0.57503(8) 0.49560(9) 0.78415(8) 0.0226(3) Uiso 1.000000 R
C12 C 0.44764(8) 0.41971(9) 0.77875(7) 0.0178(2) Uani 1.000000 .
C13 C 0.35139(8) 0.43061(10) 0.75090(8) 0.0206(2) Uani 1.000000 .
H13 H 0.30967(8) 0.37269(10) 0.75752(8) 0.0248(3) Uiso 1.000000 R
C14 C 0.31687(8) 0.52647(10) 0.71348(8) 0.0216(2) Uani 1.000000 .
H14 H 0.25136(8) 0.53448(10) 0.69536(8) 0.0259(3) Uiso 1.000000 R
C15 C 0.53903(8) 0.31570(9) 0.90445(8) 0.0185(2) Uani 1.000000 .
C16 C 0.57361(8) 0.39629(10) 0.96406(8) 0.0216(2) Uani 1.000000 .
H16 H 0.56339(8) 0.46937(10) 0.94921(8) 0.0259(3) Uiso 1.000000 R
C17 C 0.62363(9) 0.36550(12) 1.04609(9) 0.0267(3) Uani 1.000000 .
H17 H 0.64811(9) 0.41871(12) 1.08805(9) 0.0320(3) Uiso 1.000000 R
C18 C 0.63880(10) 0.25790(12) 1.06836(9) 0.0290(3) Uani 1.000000 .
H18 H 0.67338(10) 0.23940(12) 1.12494(9) 0.0348(3) Uiso 1.000000 R
C19 C 0.60404(9) 0.17805(11) 1.00897(9) 0.0280(3) Uani 1.000000 .
H19 H 0.61442(9) 0.10515(11) 1.02442(9) 0.0337(3) Uiso 1.000000 R
C20 C 0.55321(8) 0.20673(10) 0.92557(8) 0.0219(2) Uani 1.000000 .
C21 C 0.50476(9) 0.14651(10) 0.85120(9) 0.0237(2) Uani 1.000000 .
C22 C 0.46086(8) 0.22065(10) 0.78852(8) 0.0214(2) Uani 1.000000 .
C23 C 0.40856(9) 0.18832(11) 0.70768(9) 0.0268(3) Uani 1.000000 .
H23 H 0.37937(9) 0.23860(11) 0.66545(9) 0.0322(3) Uiso 1.000000 R
C24 C 0.40107(10) 0.07930(12) 0.69170(11) 0.0345(3) Uani 1.000000 .
H24 H 0.36551(10) 0.05476(12) 0.63748(11) 0.0414(4) Uiso 1.000000 R
C25 C 0.44431(11) 0.00473(12) 0.75304(12) 0.0379(4) Uani 1.000000 .
H25 H 0.43799(11) -0.06918(12) 0.73967(12) 0.0455(4) Uiso 1.000000 R
C26 C 0.49625(10) 0.03724(11) 0.83305(11) 0.0319(3) Uani 1.000000 .
H26 H 0.52550(10) -0.01357(11) 0.87476(11) 0.0383(4) Uiso 1.000000 R
B1 B 0.33201(9) 0.62614(11) 0.48266(9) 0.0209(2) Uani 1.000000 .
H1 H 0.3728(11) 0.5653(13) 0.5170(11) 0.0251(3) Uiso 1.000000 R
B2 B 0.35390(10) 0.68208(12) 0.37481(9) 0.0238(3) Uani 1.000000 .
H2 H 0.4108(12) 0.6480(14) 0.3399(12) 0.0286(3) Uiso 1.000000 R
B3 B 0.24353(10) 0.61997(13) 0.38855(10) 0.0279(3) Uani 1.000000 .
H3 H 0.2245(12) 0.5447(14) 0.3549(12) 0.0335(3) Uiso 1.000000 R
B4 B 0.21121(9) 0.65088(12) 0.49935(10) 0.0248(3) Uani 1.000000 .
H4a H 0.1782(12) 0.5980(14) 0.5447(12) 0.0297(3) Uiso 1.000000 R
B5 B 0.19782(9) 0.79137(12) 0.50664(10) 0.0245(3) Uani 1.000000 .
H5a H 0.1577(12) 0.8252(14) 0.5563(12) 0.0293(3) Uiso 1.000000 R
B6 B 0.30976(9) 0.85092(11) 0.49371(9) 0.0212(2) Uani 1.000000 .
H6a H 0.3345(12) 0.9159(13) 0.5332(11) 0.0254(3) Uiso 1.000000 R
B7 B 0.34042(10) 0.82246(12) 0.38138(9) 0.0239(3) Uani 1.000000 .
H7a H 0.3869(12) 0.8777(14) 0.3505(12) 0.0286(3) Uiso 1.000000 R
B8 B 0.22148(10) 0.84860(13) 0.40062(10) 0.0275(3) Uani 1.000000 .
H8a H 0.1889(12) 0.9232(14) 0.3761(12) 0.0330(3) Uiso 1.000000 R
B9 B 0.16024(10) 0.72422(14) 0.40287(11) 0.0293(3) Uani 1.000000 .
H9 H 0.0835(13) 0.7186(15) 0.3786(13) 0.0352(4) Uiso 1.000000 R
B10 B 0.24800(11) 0.74281(14) 0.32649(11) 0.0295(3) Uani 1.000000 .
H10a H 0.2306(14) 0.7467(14) 0.2563(14) 0.0354(4) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7819(12) . ?
S1 C9 1.7751(12) . ?
N1 C12 1.4168(15) . ?
N1 C15 1.4038(15) . ?
N1 C22 1.4019(15) . ?
C1 C2 1.7406(16) . ?
C1 B1 1.7075(18) . ?
C1 B4 1.7144(18) . ?
C1 B5 1.7107(18) . ?
C1 B6 1.7252(18) . ?
C2 C3 1.5003(16) . ?
C2 B1 1.7374(18) . ?
C2 B2 1.6949(18) . ?
C2 B6 1.7242(17) . ?
C2 B7 1.7066(18) . ?
C3 C4 1.3962(16) . ?
C3 C8 1.3965(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3915(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3882(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3851(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3890(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.3966(15) . ?
C9 C14 1.3969(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3968(15) . ?
C12 C13 1.3982(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3908(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3934(16) . ?
C15 C20 1.4115(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3896(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.4040(18) . ?
C20 C21 1.4439(18) . ?
C21 C22 1.4089(18) . ?
C21 C26 1.3992(17) . ?
C22 C23 1.3953(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.3897(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9500 . ?
B1 H1 1.056(16) . ?
B1 B2 1.786(2) . ?
B1 B3 1.775(2) . ?
B1 B4 1.7902(19) . ?
B2 H2 1.088(17) . ?
B2 B3 1.785(2) . ?
B2 B7 1.775(2) . ?
B2 B10 1.774(2) . ?
B3 H3 1.087(18) . ?
B3 B4 1.775(2) . ?
B3 B9 1.793(2) . ?
B3 B10 1.794(2) . ?
B4 H4a 1.081(17) . ?
B4 B5 1.777(2) . ?
B4 B9 1.780(2) . ?
B5 H5a 1.059(17) . ?
B5 B6 1.789(2) . ?
B5 B8 1.775(2) . ?
B5 B9 1.774(2) . ?
B6 H6a 1.041(16) . ?
B6 B7 1.7817(19) . ?
B6 B8 1.761(2) . ?
B7 H7a 1.089(17) . ?
B7 B8 1.777(2) . ?
B7 B10 1.780(2) . ?
B8 H8a 1.090(18) . ?
B8 B9 1.790(2) . ?
B8 B10 1.780(2) . ?
B9 H9 1.118(18) . ?
B9 B10 1.776(2) . ?
B10 H10a 1.03(2) . ?

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
C9 S1 C1 106.07(5) . . ?
C15 N1 C12 125.92(10) . . ?
C22 N1 C12 125.60(10) . . ?
C22 N1 C15 108.29(10) . . ?
C2 C1 S1 117.88(7) . . ?
B1 C1 S1 122.73(8) . . ?
B1 C1 C2 60.51(7) . . ?
B4 C1 S1 125.04(8) . . ?
B4 C1 C2 110.72(9) . . ?
B4 C1 B1 63.09(8) . . ?
B5 C1 S1 118.04(8) . . ?
B5 C1 C2 110.03(9) . . ?
B5 C1 B1 113.93(9) . . ?
B5 C1 B4 62.50(8) . . ?
B6 C1 S1 111.99(8) . . ?
B6 C1 C2 59.67(7) . . ?
B6 C1 B1 111.87(9) . . ?
B6 C1 B4 113.75(9) . . ?
B6 C1 B5 62.75(8) . . ?
C3 C2 C1 119.52(9) . . ?
B1 C2 C1 58.81(7) . . ?
B1 C2 C3 117.10(9) . . ?
B2 C2 C1 108.77(9) . . ?
B2 C2 C3 121.11(9) . . ?
B2 C2 B1 62.68(8) . . ?
B6 C2 C1 59.72(7) . . ?
B6 C2 C3 119.23(9) . . ?
B6 C2 B1 110.46(9) . . ?
B6 C2 B2 113.10(9) . . ?
B7 C2 C1 109.60(9) . . ?
B7 C2 C3 121.95(10) . . ?
B7 C2 B1 113.74(9) . . ?
B7 C2 B2 62.90(8) . . ?
B7 C2 B6 62.57(8) . . ?
C4 C3 C2 121.32(10) . . ?
C8 C3 C2 119.52(10) . . ?
C8 C3 C4 119.06(11) . . ?
H4 C4 C3 119.94(7) . . ?
C5 C4 C3 120.13(11) . . ?
C5 C4 H4 119.94(8) . . ?
H5 C5 C4 119.74(8) . . ?
C6 C5 C4 120.52(12) . . ?
C6 C5 H5 119.74(7) . . ?
H6 C6 C5 120.28(7) . . ?
C7 C6 C5 119.44(11) . . ?
C7 C6 H6 120.28(7) . . ?
H7 C7 C6 119.74(7) . . ?
C8 C7 C6 120.52(12) . . ?
C8 C7 H7 119.74(8) . . ?
C7 C8 C3 120.31(12) . . ?
H8 C8 C3 119.84(7) . . ?
H8 C8 C7 119.84(8) . . ?
C10 C9 S1 118.20(9) . . ?
C14 C9 S1 121.16(9) . . ?
C14 C9 C10 120.23(11) . . ?
H10 C10 C9 120.09(7) . . ?
C11 C10 C9 119.82(10) . . ?
C11 C10 H10 120.09(6) . . ?
H11 C11 C10 119.98(6) . . ?
C12 C11 C10 120.04(10) . . ?
C12 C11 H11 119.98(7) . . ?
C11 C12 N1 119.68(10) . . ?
C13 C12 N1 120.21(10) . . ?
C13 C12 C11 120.10(11) . . ?
H13 C13 C12 120.08(7) . . ?
C14 C13 C12 119.84(11) . . ?
C14 C13 H13 120.08(7) . . ?
C13 C14 C9 119.94(10) . . ?
H14 C14 C9 120.03(7) . . ?
H14 C14 C13 120.03(7) . . ?
C16 C15 N1 129.17(11) . . ?
C20 C15 N1 108.66(10) . . ?
C20 C15 C16 122.08(11) . . ?
H16 C16 C15 121.33(7) . . ?
C17 C16 C15 117.35(12) . . ?
C17 C16 H16 121.33(8) . . ?
H17 C17 C16 119.22(8) . . ?
C18 C17 C16 121.56(12) . . ?
C18 C17 H17 119.22(8) . . ?
H18 C18 C17 119.56(8) . . ?
C19 C18 C17 120.87(12) . . ?
C19 C18 H18 119.56(8) . . ?
H19 C19 C18 120.57(8) . . ?
C20 C19 C18 118.85(12) . . ?
C20 C19 H19 120.57(8) . . ?
C19 C20 C15 119.29(12) . . ?
C21 C20 C15 107.09(10) . . ?
C21 C20 C19 133.57(12) . . ?
C22 C21 C20 107.12(11) . . ?
C26 C21 C20 132.99(13) . . ?
C26 C21 C22 119.89(13) . . ?
C21 C22 N1 108.81(11) . . ?
C23 C22 N1 129.38(12) . . ?
C23 C22 C21 121.76(12) . . ?
H23 C23 C22 121.48(8) . . ?
C24 C23 C22 117.05(14) . . ?
C24 C23 H23 121.48(9) . . ?
H24 C24 C23 119.04(9) . . ?
C25 C24 C23 121.92(14) . . ?
C25 C24 H24 119.04(8) . . ?
H25 C25 C24 119.60(8) . . ?
C26 C25 C24 120.80(13) . . ?
C26 C25 H25 119.60(9) . . ?
C25 C26 C21 118.59(14) . . ?
H26 C26 C21 120.71(9) . . ?
H26 C26 C25 120.71(9) . . ?
C2 B1 C1 60.69(7) . . ?
H1 B1 C1 116.5(9) . . ?
H1 B1 C2 116.8(9) . . ?
B2 B1 C1 106.16(9) . . ?
B2 B1 C2 57.49(7) . . ?
B2 B1 H1 124.7(9) . . ?
B3 B1 C1 105.37(9) . . ?
B3 B1 C2 105.34(10) . . ?
B3 B1 H1 130.8(9) . . ?
B3 B1 B2 60.17(8) . . ?
B4 B1 C1 58.64(7) . . ?
B4 B1 C2 107.37(9) . . ?
B4 B1 H1 123.5(9) . . ?
B4 B1 B2 107.99(10) . . ?
B4 B1 B3 59.72(8) . . ?
B1 B2 C2 59.82(7) . . ?
H2 B2 C2 116.3(9) . . ?
H2 B2 B1 117.8(9) . . ?
B3 B2 C2 106.74(9) . . ?
B3 B2 B1 59.62(8) . . ?
B3 B2 H2 126.0(9) . . ?
B7 B2 C2 58.87(7) . . ?
B7 B2 B1 108.20(9) . . ?
B7 B2 H2 120.3(9) . . ?
B7 B2 B3 108.99(10) . . ?
B10 B2 C2 105.96(10) . . ?
B10 B2 B1 107.77(10) . . ?
B10 B2 H2 128.7(9) . . ?
B10 B2 B3 60.54(9) . . ?
B10 B2 B7 60.21(9) . . ?
B2 B3 B1 60.21(8) . . ?
H3 B3 B1 121.1(9) . . ?
H3 B3 B2 120.7(10) . . ?
B4 B3 B1 60.57(8) . . ?
B4 B3 B2 108.69(10) . . ?
B4 B3 H3 122.0(10) . . ?
B9 B3 B1 107.72(10) . . ?
B9 B3 B2 107.24(11) . . ?
B9 B3 H3 123.3(9) . . ?
B9 B3 B4 59.85(9) . . ?
B10 B3 B1 107.35(10) . . ?
B10 B3 B2 59.42(9) . . ?
B10 B3 H3 122.4(9) . . ?
B10 B3 B4 107.59(11) . . ?
B10 B3 B9 59.37(9) . . ?
B1 B4 C1 58.27(7) . . ?
B3 B4 C1 105.07(10) . . ?
B3 B4 B1 59.71(8) . . ?
H4a B4 C1 116.7(9) . . ?
H4a B4 B1 117.5(9) . . ?
H4a B4 B3 126.7(9) . . ?
B5 B4 C1 58.65(8) . . ?
B5 B4 B1 106.90(10) . . ?
B5 B4 B3 108.12(11) . . ?
B5 B4 H4a 121.1(9) . . ?
B9 B4 C1 105.06(10) . . ?
B9 B4 B1 107.60(10) . . ?
B9 B4 B3 60.56(9) . . ?
B9 B4 H4a 129.7(9) . . ?
B9 B4 B5 59.84(9) . . ?
B4 B5 C1 58.85(7) . . ?
H5a B5 C1 115.9(9) . . ?
H5a B5 B4 120.5(9) . . ?
B6 B5 C1 59.02(7) . . ?
B6 B5 B4 107.78(9) . . ?
B6 B5 H5a 117.1(9) . . ?
B8 B5 C1 105.28(9) . . ?
B8 B5 B4 108.51(10) . . ?
B8 B5 H5a 127.1(9) . . ?
B8 B5 B6 59.23(8) . . ?
B9 B5 C1 105.48(10) . . ?
B9 B5 B4 60.17(9) . . ?
B9 B5 H5a 130.0(9) . . ?
B9 B5 B6 107.64(10) . . ?
B9 B5 B8 60.57(9) . . ?
C2 B6 C1 60.61(7) . . ?
B5 B6 C1 58.23(7) . . ?
B5 B6 C2 107.19(10) . . ?
H6a B6 C1 117.8(9) . . ?
H6a B6 C2 119.4(9) . . ?
H6a B6 B5 121.6(9) . . ?
B7 B6 C1 106.87(9) . . ?
B7 B6 C2 58.23(7) . . ?
B7 B6 B5 108.57(10) . . ?
B7 B6 H6a 124.8(9) . . ?
B8 B6 C1 105.26(10) . . ?
B8 B6 C2 105.58(9) . . ?
B8 B6 B5 59.99(8) . . ?
B8 B6 H6a 128.3(9) . . ?
B8 B6 B7 60.20(8) . . ?
B2 B7 C2 58.23(7) . . ?
B6 B7 C2 59.20(7) . . ?
B6 B7 B2 106.67(10) . . ?
H7a B7 C2 118.1(9) . . ?
H7a B7 B2 122.4(9) . . ?
H7a B7 B6 118.2(9) . . ?
B8 B7 C2 105.65(10) . . ?
B8 B7 B2 107.57(11) . . ?
B8 B7 B6 59.33(8) . . ?
B8 B7 H7a 125.4(9) . . ?
B10 B7 C2 105.19(10) . . ?
B10 B7 B2 59.86(9) . . ?
B10 B7 B6 106.94(10) . . ?
B10 B7 H7a 128.5(9) . . ?
B10 B7 B8 60.05(9) . . ?
B6 B8 B5 60.78(8) . . ?
B7 B8 B5 109.42(10) . . ?
B7 B8 B6 60.48(8) . . ?
H8a B8 B5 121.6(10) . . ?
H8a B8 B6 119.3(9) . . ?
H8a B8 B7 119.2(9) . . ?
B9 B8 B5 59.69(9) . . ?
B9 B8 B6 108.17(10) . . ?
B9 B8 B7 108.47(11) . . ?
B9 B8 H8a 124.2(9) . . ?
B10 B8 B5 107.69(11) . . ?
B10 B8 B6 107.84(10) . . ?
B10 B8 B7 60.06(9) . . ?
B10 B8 H8a 123.2(9) . . ?
B10 B8 B9 59.68(9) . . ?
B4 B9 B3 59.59(8) . . ?
B5 B9 B3 107.48(10) . . ?
B5 B9 B4 60.00(8) . . ?
B8 B9 B3 107.69(10) . . ?
B8 B9 B4 107.72(10) . . ?
B8 B9 B5 59.74(9) . . ?
H9 B9 B3 123.7(10) . . ?
H9 B9 B4 121.9(10) . . ?
H9 B9 B5 120.3(10) . . ?
H9 B9 B8 120.8(10) . . ?
B10 B9 B3 60.35(9) . . ?
B10 B9 B4 108.17(10) . . ?
B10 B9 B5 107.89(11) . . ?
B10 B9 B8 59.88(9) . . ?
B10 B9 H9 122.4(10) . . ?
B3 B10 B2 60.04(9) . . ?
B7 B10 B2 59.93(8) . . ?
B7 B10 B3 108.37(10) . . ?
B8 B10 B2 107.51(10) . . ?
B8 B10 B3 108.07(11) . . ?
B8 B10 B7 59.89(8) . . ?
B9 B10 B2 108.47(11) . . ?
B9 B10 B3 60.28(9) . . ?
B9 B10 B7 108.95(10) . . ?
B9 B10 B8 60.44(9) . . ?
H10a B10 B2 121.8(11) . . ?
H10a B10 B3 121.9(10) . . ?
H10a B10 B7 121.0(10) . . ?
H10a B10 B8 121.8(10) . . ?
H10a B10 B9 121.3(11) . . ?

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
S1 C9 C10 C11 172.27(8) . . . . ?
S1 C9 C14 C13 -172.30(9) . . . . ?
N1 C12 C11 C10 -177.60(10) . . . . ?
N1 C12 C13 C14 177.35(11) . . . . ?
N1 C15 C16 C17 176.36(13) . . . . ?
N1 C15 C20 C19 -177.08(9) . . . . ?
N1 C15 C20 C21 0.67(10) . . . . ?
N1 C22 C21 C20 1.64(10) . . . . ?
N1 C22 C21 C26 -177.78(10) . . . . ?
N1 C22 C23 C24 177.48(13) . . . . ?
C1 C2 C3 C4 -79.71(11) . . . . ?
C1 C2 C3 C8 103.98(11) . . . . ?
C1 C2 B2 B1 -37.69(10) . . . . ?
C1 C2 B2 B3 0.51(9) . . . . ?
C1 C2 B2 B7 102.95(12) . . . . ?
C1 C2 B2 B10 63.89(10) . . . . ?
C2 C3 C4 C5 -176.42(11) . . . . ?
C2 C3 C8 C7 175.72(11) . . . . ?
C3 C4 C5 C6 0.99(15) . . . . ?
C3 C8 C7 C6 0.57(15) . . . . ?
C4 C5 C6 C7 -1.10(15) . . . . ?
C5 C6 C7 C8 0.32(15) . . . . ?
C9 C10 C11 C12 -0.48(13) . . . . ?
C9 C14 C13 C12 0.97(13) . . . . ?
C10 C11 C12 C13 1.61(13) . . . . ?
C11 C12 C13 C14 -1.85(13) . . . . ?
C15 C16 C17 C18 -0.07(13) . . . . ?
C15 C20 C19 C18 0.09(13) . . . . ?
C15 C20 C21 C22 -1.41(10) . . . . ?
C15 C20 C21 C26 177.90(10) . . . . ?
C16 C17 C18 C19 -0.11(15) . . . . ?
C17 C18 C19 C20 0.10(15) . . . . ?
C18 C19 C20 C21 -176.95(11) . . . . ?
C19 C20 C21 C22 175.88(15) . . . . ?
C19 C20 C21 C26 -4.81(18) . . . . ?
C20 C21 C22 C23 179.29(9) . . . . ?
C20 C21 C26 C25 -179.23(15) . . . . ?
C21 C22 C23 C24 0.36(13) . . . . ?
C21 C26 C25 C24 -0.14(15) . . . . ?
C22 C23 C24 C25 -0.49(14) . . . . ?
C23 C24 C25 C26 0.39(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1218_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2049565'
loop_
_audit_author_name
_audit_author_address
'Yang L.'
;university of goettingen
Germany
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ylong@gwdg.de
'cgolz@gwdg.de '
Lutz.Ackermann@chemie.uni-goettingen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 B10 Se'
_chemical_formula_sum            'C14 H20 B10 Se'
_chemical_formula_weight         375.36
_chemical_melting_point          ?
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.6595(9)
_cell_length_b                   28.316(4)
_cell_length_c                   8.5737(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.115(3)
_cell_angle_gamma                90
_cell_volume                     1811.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.505
_cell_measurement_theta_min      2.546
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_correction_T_min  0.7009
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.7448.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4844
_reflns_number_total             5465
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+0.9870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0528
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Se1 Se 0.83697(2) 0.43579(2) 0.16112(2) 0.01572(4) Uani 1 1 d . . . . .
C1 C 0.90083(15) 0.39811(4) 0.35481(13) 0.0142(2) Uani 1 1 d . . . . .
C2 C 0.82088(16) 0.34081(4) 0.34995(14) 0.0145(2) Uani 1 1 d . . . . .
C3 C 0.68945(16) 0.32363(4) 0.20250(14) 0.0149(2) Uani 1 1 d . . . . .
C4 C 0.74379(18) 0.31319(5) 0.06146(15) 0.0197(2) Uani 1 1 d . . . . .
H4 H 0.866(2) 0.3174(6) 0.0546(19) 0.022(4) Uiso 1 1 d . . . . .
C5 C 0.62049(19) 0.29622(5) -0.07167(16) 0.0228(3) Uani 1 1 d . . . . .
H5 H 0.661(2) 0.2900(6) -0.169(2) 0.031(5) Uiso 1 1 d . . . . .
C6 C 0.44338(18) 0.28914(5) -0.06545(16) 0.0225(3) Uani 1 1 d . . . . .
H6 H 0.361(2) 0.2780(6) -0.156(2) 0.030(4) Uiso 1 1 d . . . . .
C7 C 0.38825(18) 0.29927(5) 0.07461(16) 0.0235(3) Uani 1 1 d . . . . .
H7 H 0.268(2) 0.2949(6) 0.081(2) 0.029(4) Uiso 1 1 d . . . . .
C8 C 0.51021(17) 0.31671(5) 0.20805(16) 0.0198(2) Uani 1 1 d . . . . .
H8 H 0.469(2) 0.3234(6) 0.305(2) 0.028(4) Uiso 1 1 d . . . . .
C9 C 0.60752(16) 0.45983(4) 0.17813(14) 0.0152(2) Uani 1 1 d . . . . .
C10 C 0.45255(16) 0.43970(4) 0.08479(14) 0.0167(2) Uani 1 1 d . . . . .
H10 H 0.460(2) 0.4129(6) 0.0173(19) 0.019(4) Uiso 1 1 d . . . . .
C11 C 0.28640(17) 0.45894(5) 0.09054(15) 0.0202(2) Uani 1 1 d . . . . .
H11 H 0.180(2) 0.4455(6) 0.024(2) 0.022(4) Uiso 1 1 d . . . . .
C12 C 0.27613(18) 0.49756(5) 0.18862(15) 0.0206(2) Uani 1 1 d . . . . .
H12 H 0.161(2) 0.5104(6) 0.192(2) 0.027(4) Uiso 1 1 d . . . . .
C13 C 0.43189(18) 0.51738(5) 0.28121(16) 0.0207(2) Uani 1 1 d . . . . .
H13 H 0.424(2) 0.5438(6) 0.347(2) 0.029(4) Uiso 1 1 d . . . . .
C14 C 0.59853(17) 0.49877(5) 0.27552(15) 0.0186(2) Uani 1 1 d . . . . .
H14 H 0.705(2) 0.5120(6) 0.3353(19) 0.024(4) Uiso 1 1 d . . . . .
B1 B 1.04124(18) 0.35128(5) 0.34116(16) 0.0168(2) Uani 1 1 d . . . . .
H1 H 1.082(2) 0.3464(5) 0.2293(19) 0.019(4) Uiso 1 1 d . . . . .
B2 B 1.11641(18) 0.40076(5) 0.46729(17) 0.0178(3) Uani 1 1 d . . . . .
H2 H 1.201(2) 0.4255(6) 0.432(2) 0.025(4) Uiso 1 1 d . . . . .
B3 B 1.1008(2) 0.38536(5) 0.66499(17) 0.0200(3) Uani 1 1 d . . . . .
H3 H 1.192(2) 0.4007(6) 0.765(2) 0.026(4) Uiso 1 1 d . . . . .
B4 B 0.86895(19) 0.37560(5) 0.66149(16) 0.0183(3) Uani 1 1 d . . . . .
H4A H 0.811(2) 0.3840(6) 0.7610(19) 0.024(4) Uiso 1 1 d . . . . .
B5 B 0.74407(18) 0.38422(5) 0.46260(16) 0.0157(2) Uani 1 1 d . . . . .
H5A H 0.611(2) 0.3968(5) 0.4208(17) 0.015(4) Uiso 1 1 d . . . . .
B6 B 0.79693(19) 0.32566(5) 0.53664(16) 0.0164(2) Uani 1 1 d . . . . .
H6A H 0.693(2) 0.3023(5) 0.5420(18) 0.019(4) Uiso 1 1 d . . . . .
B7 B 1.01708(19) 0.32661(5) 0.66086(17) 0.0191(3) Uani 1 1 d . . . . .
H7A H 1.053(2) 0.3022(6) 0.764(2) 0.027(4) Uiso 1 1 d . . . . .
B8 B 1.16963(19) 0.34218(5) 0.53857(17) 0.0196(3) Uani 1 1 d . . . . .
H8A H 1.307(2) 0.3290(6) 0.558(2) 0.033(5) Uiso 1 1 d . . . . .
B9 B 0.98185(19) 0.30495(5) 0.46099(17) 0.0176(3) Uani 1 1 d . . . . .
H9 H 0.985(2) 0.2694(6) 0.4208(19) 0.023(4) Uiso 1 1 d . . . . .
B10 B 0.93212(19) 0.42132(5) 0.54312(16) 0.0178(3) Uani 1 1 d . . . . .
H10A H 0.909(2) 0.4592(6) 0.5535(19) 0.021(4) Uiso 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
Se1 C1 1.9409(12) . ?
Se1 C9 1.9208(12) . ?
C1 C2 1.7311(17) . ?
C1 B1 1.7278(18) . ?
C1 B2 1.7145(18) . ?
C1 B5 1.7187(18) . ?
C1 B10 1.7090(18) . ?
C2 C3 1.5070(16) . ?
C2 B1 1.7320(18) . ?
C2 B5 1.7456(18) . ?
C2 B6 1.7067(18) . ?
C2 B9 1.7103(18) . ?
C3 C4 1.3969(17) . ?
C3 C8 1.3982(17) . ?
C4 H4 0.962(16) . ?
C4 C5 1.3916(18) . ?
C5 H5 0.975(17) . ?
C5 C6 1.384(2) . ?
C6 H6 0.938(17) . ?
C6 C7 1.3902(19) . ?
C7 H7 0.942(18) . ?
C7 C8 1.3930(18) . ?
C8 H8 0.972(17) . ?
C9 C10 1.3940(17) . ?
C9 C14 1.3944(17) . ?
C10 H10 0.963(16) . ?
C10 C11 1.3955(18) . ?
C11 H11 0.961(17) . ?
C11 C12 1.3926(19) . ?
C12 H12 0.960(17) . ?
C12 C13 1.3924(19) . ?
C13 H13 0.947(18) . ?
C13 C14 1.3919(18) . ?
C14 H14 0.937(17) . ?
B1 H1 1.083(15) . ?
B1 B2 1.784(2) . ?
B1 B8 1.773(2) . ?
B1 B9 1.788(2) . ?
B2 H2 1.047(17) . ?
B2 B3 1.780(2) . ?
B2 B8 1.783(2) . ?
B2 B10 1.781(2) . ?
B3 H3 1.069(17) . ?
B3 B4 1.791(2) . ?
B3 B7 1.780(2) . ?
B3 B8 1.791(2) . ?
B3 B10 1.785(2) . ?
B4 H4A 1.074(16) . ?
B4 B5 1.7726(19) . ?
B4 B6 1.784(2) . ?
B4 B7 1.793(2) . ?
B4 B10 1.778(2) . ?
B5 H5A 1.064(15) . ?
B5 B6 1.789(2) . ?
B5 B10 1.790(2) . ?
B6 H6A 1.043(15) . ?
B6 B7 1.779(2) . ?
B6 B9 1.785(2) . ?
B7 H7A 1.105(17) . ?
B7 B8 1.793(2) . ?
B7 B9 1.782(2) . ?
B8 H8A 1.092(18) . ?
B8 B9 1.786(2) . ?
B9 H9 1.067(16) . ?
B10 H10A 1.094(16) . ?

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
C9 Se1 C1 100.79(5) . . ?
C2 C1 Se1 118.40(7) . . ?
B1 C1 Se1 113.82(8) . . ?
B1 C1 C2 60.10(7) . . ?
B2 C1 Se1 118.73(8) . . ?
B2 C1 C2 110.17(9) . . ?
B2 C1 B1 62.41(8) . . ?
B2 C1 B5 114.13(9) . . ?
B5 C1 Se1 120.98(8) . . ?
B5 C1 C2 60.79(7) . . ?
B5 C1 B1 112.48(9) . . ?
B10 C1 Se1 123.43(8) . . ?
B10 C1 C2 110.87(9) . . ?
B10 C1 B1 113.77(9) . . ?
B10 C1 B2 62.68(8) . . ?
B10 C1 B5 62.96(8) . . ?
C1 C2 B1 59.85(7) . . ?
C1 C2 B5 59.25(7) . . ?
C3 C2 C1 119.22(9) . . ?
C3 C2 B1 119.40(10) . . ?
C3 C2 B5 116.53(10) . . ?
C3 C2 B6 120.80(10) . . ?
C3 C2 B9 122.36(10) . . ?
B1 C2 B5 110.96(9) . . ?
B6 C2 C1 109.02(9) . . ?
B6 C2 B1 113.39(9) . . ?
B6 C2 B5 62.40(8) . . ?
B6 C2 B9 63.00(8) . . ?
B9 C2 C1 109.68(9) . . ?
B9 C2 B1 62.57(8) . . ?
B9 C2 B5 113.64(9) . . ?
C4 C3 C2 121.40(11) . . ?
C4 C3 C8 119.18(11) . . ?
C8 C3 C2 119.40(11) . . ?
C3 C4 H4 120.9(10) . . ?
C5 C4 C3 120.20(12) . . ?
C5 C4 H4 118.9(10) . . ?
C4 C5 H5 118.5(10) . . ?
C6 C5 C4 120.47(12) . . ?
C6 C5 H5 121.1(10) . . ?
C5 C6 H6 120.1(11) . . ?
C5 C6 C7 119.72(12) . . ?
C7 C6 H6 120.2(11) . . ?
C6 C7 H7 121.1(11) . . ?
C6 C7 C8 120.27(13) . . ?
C8 C7 H7 118.6(11) . . ?
C3 C8 H8 120.7(10) . . ?
C7 C8 C3 120.16(12) . . ?
C7 C8 H8 119.1(10) . . ?
C10 C9 Se1 119.09(9) . . ?
C10 C9 C14 121.06(11) . . ?
C14 C9 Se1 119.74(9) . . ?
C9 C10 H10 120.6(9) . . ?
C9 C10 C11 118.98(12) . . ?
C11 C10 H10 120.4(9) . . ?
C10 C11 H11 118.9(10) . . ?
C12 C11 C10 120.33(12) . . ?
C12 C11 H11 120.7(10) . . ?
C11 C12 H12 119.7(10) . . ?
C13 C12 C11 120.15(12) . . ?
C13 C12 H12 120.2(10) . . ?
C12 C13 H13 119.6(11) . . ?
C14 C13 C12 120.09(12) . . ?
C14 C13 H13 120.3(11) . . ?
C9 C14 H14 119.3(10) . . ?
C13 C14 C9 119.38(12) . . ?
C13 C14 H14 121.3(10) . . ?
C1 B1 C2 60.05(7) . . ?
C1 B1 H1 117.9(8) . . ?
C1 B1 B2 58.43(8) . . ?
C1 B1 B8 105.42(10) . . ?
C1 B1 B9 106.31(9) . . ?
C2 B1 H1 119.8(8) . . ?
C2 B1 B2 106.96(9) . . ?
C2 B1 B8 105.58(9) . . ?
C2 B1 B9 58.12(7) . . ?
B2 B1 H1 121.3(8) . . ?
B2 B1 B9 108.50(10) . . ?
B8 B1 H1 128.1(8) . . ?
B8 B1 B2 60.17(8) . . ?
B8 B1 B9 60.20(8) . . ?
B9 B1 H1 125.2(8) . . ?
C1 B2 B1 59.16(7) . . ?
C1 B2 H2 116.7(9) . . ?
C1 B2 B3 105.11(10) . . ?
C1 B2 B8 105.55(10) . . ?
C1 B2 B10 58.51(7) . . ?
B1 B2 H2 119.1(9) . . ?
B3 B2 B1 107.62(10) . . ?
B3 B2 H2 128.3(9) . . ?
B3 B2 B8 60.34(8) . . ?
B3 B2 B10 60.16(8) . . ?
B8 B2 B1 59.62(8) . . ?
B8 B2 H2 127.8(9) . . ?
B10 B2 B1 107.73(10) . . ?
B10 B2 H2 118.9(9) . . ?
B10 B2 B8 108.52(10) . . ?
B2 B3 H3 119.4(9) . . ?
B2 B3 B4 107.60(10) . . ?
B2 B3 B7 108.16(10) . . ?
B2 B3 B8 59.89(8) . . ?
B2 B3 B10 59.93(8) . . ?
B4 B3 H3 122.9(9) . . ?
B7 B3 H3 124.3(9) . . ?
B7 B3 B4 60.27(8) . . ?
B7 B3 B8 60.27(8) . . ?
B7 B3 B10 108.16(10) . . ?
B8 B3 H3 122.3(9) . . ?
B8 B3 B4 108.15(10) . . ?
B10 B3 H3 119.5(9) . . ?
B10 B3 B4 59.65(8) . . ?
B10 B3 B8 107.97(10) . . ?
B3 B4 H4A 122.7(9) . . ?
B3 B4 B7 59.58(8) . . ?
B5 B4 B3 108.15(10) . . ?
B5 B4 H4A 120.3(9) . . ?
B5 B4 B6 60.39(8) . . ?
B5 B4 B7 107.89(10) . . ?
B5 B4 B10 60.54(8) . . ?
B6 B4 B3 107.63(10) . . ?
B6 B4 H4A 121.6(9) . . ?
B6 B4 B7 59.63(8) . . ?
B7 B4 H4A 123.3(9) . . ?
B10 B4 B3 60.01(8) . . ?
B10 B4 H4A 120.5(9) . . ?
B10 B4 B6 108.77(9) . . ?
B10 B4 B7 107.89(10) . . ?
C1 B5 C2 59.96(7) . . ?
C1 B5 B4 104.98(9) . . ?
C1 B5 H5A 118.4(8) . . ?
C1 B5 B6 105.87(9) . . ?
C1 B5 B10 58.26(7) . . ?
C2 B5 B4 105.03(9) . . ?
C2 B5 H5A 117.9(8) . . ?
C2 B5 B6 57.73(7) . . ?
C2 B5 B10 106.50(9) . . ?
B4 B5 H5A 129.6(8) . . ?
B4 B5 B6 60.12(8) . . ?
B4 B5 B10 59.89(8) . . ?
B6 B5 H5A 123.6(8) . . ?
B6 B5 B10 108.04(10) . . ?
B10 B5 H5A 124.0(8) . . ?
C2 B6 B4 106.20(10) . . ?
C2 B6 B5 59.86(7) . . ?
C2 B6 H6A 116.5(8) . . ?
C2 B6 B7 105.59(10) . . ?
C2 B6 B9 58.60(7) . . ?
B4 B6 B5 59.49(8) . . ?
B4 B6 H6A 127.7(9) . . ?
B4 B6 B9 108.39(10) . . ?
B5 B6 H6A 119.4(9) . . ?
B7 B6 B4 60.44(8) . . ?
B7 B6 B5 107.81(10) . . ?
B7 B6 H6A 127.7(8) . . ?
B7 B6 B9 60.00(8) . . ?
B9 B6 B5 108.05(10) . . ?
B9 B6 H6A 118.8(9) . . ?
B3 B7 B4 60.15(8) . . ?
B3 B7 H7A 123.0(9) . . ?
B3 B7 B8 60.15(8) . . ?
B3 B7 B9 108.42(10) . . ?
B4 B7 H7A 121.8(9) . . ?
B6 B7 B3 108.33(10) . . ?
B6 B7 B4 59.93(8) . . ?
B6 B7 H7A 120.1(9) . . ?
B6 B7 B8 107.98(10) . . ?
B6 B7 B9 60.19(8) . . ?
B8 B7 B4 107.96(10) . . ?
B8 B7 H7A 122.7(9) . . ?
B9 B7 B4 108.14(9) . . ?
B9 B7 H7A 120.5(9) . . ?
B9 B7 B8 59.93(8) . . ?
B1 B8 B2 60.22(8) . . ?
B1 B8 B3 107.63(10) . . ?
B1 B8 B7 107.46(10) . . ?
B1 B8 H8A 120.2(9) . . ?
B1 B8 B9 60.31(8) . . ?
B2 B8 B3 59.76(8) . . ?
B2 B8 B7 107.49(10) . . ?
B2 B8 H8A 120.5(9) . . ?
B2 B8 B9 108.63(10) . . ?
B3 B8 B7 59.58(8) . . ?
B3 B8 H8A 123.0(9) . . ?
B7 B8 H8A 123.9(9) . . ?
B9 B8 B3 107.80(10) . . ?
B9 B8 B7 59.73(8) . . ?
B9 B8 H8A 121.5(9) . . ?
C2 B9 B1 59.31(7) . . ?
C2 B9 B6 58.41(7) . . ?
C2 B9 B7 105.29(10) . . ?
C2 B9 B8 105.95(10) . . ?
C2 B9 H9 116.7(9) . . ?
B1 B9 H9 118.6(9) . . ?
B6 B9 B1 107.10(10) . . ?
B6 B9 B8 108.01(10) . . ?
B6 B9 H9 120.6(9) . . ?
B7 B9 B1 107.30(10) . . ?
B7 B9 B6 59.81(8) . . ?
B7 B9 B8 60.34(8) . . ?
B7 B9 H9 128.8(9) . . ?
B8 B9 B1 59.49(8) . . ?
B8 B9 H9 126.9(9) . . ?
C1 B10 B2 58.81(7) . . ?
C1 B10 B3 105.15(10) . . ?
C1 B10 B4 105.14(10) . . ?
C1 B10 B5 58.78(7) . . ?
C1 B10 H10A 117.6(8) . . ?
B2 B10 B3 59.91(8) . . ?
B2 B10 B5 107.60(10) . . ?
B2 B10 H10A 120.4(8) . . ?
B3 B10 B5 107.65(10) . . ?
B3 B10 H10A 128.4(8) . . ?
B4 B10 B2 108.13(10) . . ?
B4 B10 B3 60.34(8) . . ?
B4 B10 B5 59.57(8) . . ?
B4 B10 H10A 126.7(8) . . ?
B5 B10 H10A 118.4(8) . . ?

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
Se1 C1 C2 C3 -6.36(13) . . . . ?
Se1 C1 C2 B1 102.63(9) . . . . ?
Se1 C1 C2 B5 -111.60(9) . . . . ?
Se1 C1 C2 B6 -150.78(8) . . . . ?
Se1 C1 C2 B9 141.98(8) . . . . ?
Se1 C1 B1 C2 -110.23(8) . . . . ?
Se1 C1 B1 B2 111.23(9) . . . . ?
Se1 C1 B1 B8 150.41(8) . . . . ?
Se1 C1 B1 B9 -146.75(8) . . . . ?
Se1 C1 B2 B1 -103.49(9) . . . . ?
Se1 C1 B2 B3 154.75(8) . . . . ?
Se1 C1 B2 B8 -142.44(8) . . . . ?
Se1 C1 B2 B10 115.08(10) . . . . ?
Se1 C1 B5 C2 107.45(9) . . . . ?
Se1 C1 B5 B4 -153.61(8) . . . . ?
Se1 C1 B5 B6 143.78(8) . . . . ?
Se1 C1 B5 B10 -114.52(10) . . . . ?
Se1 C1 B10 B2 -107.90(10) . . . . ?
Se1 C1 B10 B3 -147.45(9) . . . . ?
Se1 C1 B10 B4 149.80(8) . . . . ?
Se1 C1 B10 B5 110.82(10) . . . . ?
Se1 C9 C10 C11 -176.40(9) . . . . ?
Se1 C9 C14 C13 176.92(10) . . . . ?
C1 C2 C3 C4 73.75(15) . . . . ?
C1 C2 C3 C8 -108.04(13) . . . . ?
C1 C2 B1 B2 36.15(8) . . . . ?
C1 C2 B1 B8 99.09(10) . . . . ?
C1 C2 B1 B9 137.74(9) . . . . ?
C1 C2 B5 B4 -98.85(10) . . . . ?
C1 C2 B5 B6 -137.63(9) . . . . ?
C1 C2 B5 B10 -36.38(8) . . . . ?
C1 C2 B6 B4 -0.96(12) . . . . ?
C1 C2 B6 B5 37.78(9) . . . . ?
C1 C2 B6 B7 -64.07(11) . . . . ?
C1 C2 B6 B9 -102.95(10) . . . . ?
C1 C2 B9 B1 -38.14(9) . . . . ?
C1 C2 B9 B6 101.90(10) . . . . ?
C1 C2 B9 B7 63.17(11) . . . . ?
C1 C2 B9 B8 0.26(12) . . . . ?
C1 B1 B2 B3 97.41(10) . . . . ?
C1 B1 B2 B8 135.41(10) . . . . ?
C1 B1 B2 B10 33.93(9) . . . . ?
C1 B1 B8 B2 -38.35(9) . . . . ?
C1 B1 B8 B3 -0.61(13) . . . . ?
C1 B1 B8 B7 62.20(12) . . . . ?
C1 B1 B8 B9 100.23(10) . . . . ?
C1 B1 B9 C2 37.38(8) . . . . ?
C1 B1 B9 B6 2.47(12) . . . . ?
C1 B1 B9 B7 -60.45(11) . . . . ?
C1 B1 B9 B8 -98.73(10) . . . . ?
C1 B2 B3 B4 -1.63(13) . . . . ?
C1 B2 B3 B7 62.04(12) . . . . ?
C1 B2 B3 B8 99.55(10) . . . . ?
C1 B2 B3 B10 -38.86(9) . . . . ?
C1 B2 B8 B1 38.73(9) . . . . ?
C1 B2 B8 B3 -98.80(10) . . . . ?
C1 B2 B8 B7 -61.76(12) . . . . ?
C1 B2 B8 B9 1.40(13) . . . . ?
C1 B2 B10 B3 134.73(10) . . . . ?
C1 B2 B10 B4 97.06(10) . . . . ?
C1 B2 B10 B5 34.14(9) . . . . ?
C1 B5 B6 C2 -37.34(8) . . . . ?
C1 B5 B6 B4 98.43(10) . . . . ?
C1 B5 B6 B7 60.70(11) . . . . ?
C1 B5 B6 B9 -2.71(12) . . . . ?
C1 B5 B10 B2 -34.15(9) . . . . ?
C1 B5 B10 B3 -97.34(10) . . . . ?
C1 B5 B10 B4 -135.24(10) . . . . ?
C2 C1 B1 B2 -138.53(9) . . . . ?
C2 C1 B1 B8 -99.35(10) . . . . ?
C2 C1 B1 B9 -36.51(8) . . . . ?
C2 C1 B2 B1 37.70(9) . . . . ?
C2 C1 B2 B3 -64.06(11) . . . . ?
C2 C1 B2 B8 -1.25(12) . . . . ?
C2 C1 B2 B10 -103.73(10) . . . . ?
C2 C1 B5 B4 98.94(10) . . . . ?
C2 C1 B5 B6 36.33(8) . . . . ?
C2 C1 B5 B10 138.03(9) . . . . ?
C2 C1 B10 B2 102.62(10) . . . . ?
C2 C1 B10 B3 63.07(12) . . . . ?
C2 C1 B10 B4 0.32(12) . . . . ?
C2 C1 B10 B5 -38.66(9) . . . . ?
C2 C3 C4 C5 178.35(12) . . . . ?
C2 C3 C8 C7 -177.75(12) . . . . ?
C2 B1 B2 C1 -36.86(8) . . . . ?
C2 B1 B2 B3 60.55(12) . . . . ?
C2 B1 B2 B8 98.55(10) . . . . ?
C2 B1 B2 B10 -2.93(12) . . . . ?
C2 B1 B8 B2 -100.91(10) . . . . ?
C2 B1 B8 B3 -63.17(12) . . . . ?
C2 B1 B8 B7 -0.37(13) . . . . ?
C2 B1 B8 B9 37.67(9) . . . . ?
C2 B1 B9 B6 -34.91(9) . . . . ?
C2 B1 B9 B7 -97.83(10) . . . . ?
C2 B1 B9 B8 -136.11(10) . . . . ?
C2 B5 B6 B4 135.77(10) . . . . ?
C2 B5 B6 B7 98.04(10) . . . . ?
C2 B5 B6 B9 34.63(9) . . . . ?
C2 B5 B10 C1 37.14(8) . . . . ?
C2 B5 B10 B2 2.98(12) . . . . ?
C2 B5 B10 B3 -60.21(12) . . . . ?
C2 B5 B10 B4 -98.10(10) . . . . ?
C2 B6 B7 B3 62.96(12) . . . . ?
C2 B6 B7 B4 100.06(10) . . . . ?
C2 B6 B7 B8 -0.69(13) . . . . ?
C2 B6 B7 B9 -38.22(9) . . . . ?
C2 B6 B9 B1 35.30(9) . . . . ?
C2 B6 B9 B7 135.72(10) . . . . ?
C2 B6 B9 B8 98.00(10) . . . . ?
C3 C2 B1 C1 108.70(11) . . . . ?
C3 C2 B1 B2 144.85(10) . . . . ?
C3 C2 B1 B8 -152.21(10) . . . . ?
C3 C2 B1 B9 -113.56(12) . . . . ?
C3 C2 B5 C1 -109.74(11) . . . . ?
C3 C2 B5 B4 151.41(10) . . . . ?
C3 C2 B5 B6 112.63(11) . . . . ?
C3 C2 B5 B10 -146.12(10) . . . . ?
C3 C2 B6 B4 -144.71(11) . . . . ?
C3 C2 B6 B5 -105.97(12) . . . . ?
C3 C2 B6 B7 152.18(10) . . . . ?
C3 C2 B6 B9 113.30(12) . . . . ?
C3 C2 B9 B1 109.02(12) . . . . ?
C3 C2 B9 B6 -110.94(12) . . . . ?
C3 C2 B9 B7 -149.67(11) . . . . ?
C3 C2 B9 B8 147.42(11) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C3 C8 C7 0.50(19) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C7 C8 C3 -0.7(2) . . . . ?
C8 C3 C4 C5 0.14(19) . . . . ?
C9 C10 C11 C12 -0.22(19) . . . . ?
C10 C9 C14 C13 0.93(18) . . . . ?
C10 C11 C12 C13 0.27(19) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C13 C14 C9 -0.87(19) . . . . ?
C14 C9 C10 C11 -0.38(18) . . . . ?
B1 C1 C2 C3 -109.00(11) . . . . ?
B1 C1 C2 B5 145.77(9) . . . . ?
B1 C1 C2 B6 106.59(10) . . . . ?
B1 C1 C2 B9 39.34(9) . . . . ?
B1 C1 B2 B3 -101.77(11) . . . . ?
B1 C1 B2 B8 -38.95(9) . . . . ?
B1 C1 B2 B10 -141.43(10) . . . . ?
B1 C1 B5 C2 -31.85(9) . . . . ?
B1 C1 B5 B4 67.09(12) . . . . ?
B1 C1 B5 B6 4.48(12) . . . . ?
B1 C1 B5 B10 106.18(10) . . . . ?
B1 C1 B10 B2 37.14(10) . . . . ?
B1 C1 B10 B3 -2.41(13) . . . . ?
B1 C1 B10 B4 -65.16(12) . . . . ?
B1 C1 B10 B5 -104.14(10) . . . . ?
B1 C2 C3 C4 3.96(17) . . . . ?
B1 C2 C3 C8 -177.83(11) . . . . ?
B1 C2 B5 C1 31.39(9) . . . . ?
B1 C2 B5 B4 -67.45(11) . . . . ?
B1 C2 B5 B6 -106.23(10) . . . . ?
B1 C2 B5 B10 -4.98(12) . . . . ?
B1 C2 B6 B4 63.59(12) . . . . ?
B1 C2 B6 B5 102.33(10) . . . . ?
B1 C2 B6 B7 0.49(13) . . . . ?
B1 C2 B6 B9 -38.40(10) . . . . ?
B1 C2 B9 B6 140.04(10) . . . . ?
B1 C2 B9 B7 101.31(10) . . . . ?
B1 C2 B9 B8 38.40(9) . . . . ?
B1 B2 B3 B4 -63.50(12) . . . . ?
B1 B2 B3 B7 0.17(13) . . . . ?
B1 B2 B3 B8 37.67(9) . . . . ?
B1 B2 B3 B10 -100.74(10) . . . . ?
B1 B2 B8 B3 -137.53(10) . . . . ?
B1 B2 B8 B7 -100.49(10) . . . . ?
B1 B2 B8 B9 -37.33(9) . . . . ?
B1 B2 B10 C1 -34.19(9) . . . . ?
B1 B2 B10 B3 100.54(11) . . . . ?
B1 B2 B10 B4 62.87(12) . . . . ?
B1 B2 B10 B5 -0.05(13) . . . . ?
B1 B8 B9 C2 -38.32(9) . . . . ?
B1 B8 B9 B6 -99.63(10) . . . . ?
B1 B8 B9 B7 -137.11(10) . . . . ?
B2 C1 C2 C3 -147.70(10) . . . . ?
B2 C1 C2 B1 -38.70(9) . . . . ?
B2 C1 C2 B5 107.07(10) . . . . ?
B2 C1 C2 B6 67.89(11) . . . . ?
B2 C1 C2 B9 0.64(12) . . . . ?
B2 C1 B1 C2 138.53(9) . . . . ?
B2 C1 B1 B8 39.18(9) . . . . ?
B2 C1 B1 B9 102.02(10) . . . . ?
B2 C1 B5 C2 -100.52(10) . . . . ?
B2 C1 B5 B4 -1.58(13) . . . . ?
B2 C1 B5 B6 -64.19(12) . . . . ?
B2 C1 B5 B10 37.51(10) . . . . ?
B2 C1 B10 B3 -39.55(9) . . . . ?
B2 C1 B10 B4 -102.31(11) . . . . ?
B2 C1 B10 B5 -141.28(10) . . . . ?
B2 B1 B8 B3 37.74(10) . . . . ?
B2 B1 B8 B7 100.55(11) . . . . ?
B2 B1 B8 B9 138.59(10) . . . . ?
B2 B1 B9 C2 98.87(10) . . . . ?
B2 B1 B9 B6 63.96(12) . . . . ?
B2 B1 B9 B7 1.04(12) . . . . ?
B2 B1 B9 B8 -37.24(9) . . . . ?
B2 B3 B4 B5 0.75(14) . . . . ?
B2 B3 B4 B6 64.56(12) . . . . ?
B2 B3 B4 B7 101.26(11) . . . . ?
B2 B3 B4 B10 -37.36(10) . . . . ?
B2 B3 B7 B4 -100.32(11) . . . . ?
B2 B3 B7 B6 -63.31(13) . . . . ?
B2 B3 B7 B8 37.34(9) . . . . ?
B2 B3 B7 B9 0.47(13) . . . . ?
B2 B3 B8 B1 -37.95(9) . . . . ?
B2 B3 B8 B7 -138.23(10) . . . . ?
B2 B3 B8 B9 -101.61(10) . . . . ?
B2 B3 B10 C1 39.02(9) . . . . ?
B2 B3 B10 B4 138.06(10) . . . . ?
B2 B3 B10 B5 100.51(10) . . . . ?
B2 B8 B9 C2 -1.03(13) . . . . ?
B2 B8 B9 B1 37.29(9) . . . . ?
B2 B8 B9 B6 -62.34(12) . . . . ?
B2 B8 B9 B7 -99.82(11) . . . . ?
B3 B2 B8 B1 137.53(10) . . . . ?
B3 B2 B8 B7 37.03(9) . . . . ?
B3 B2 B8 B9 100.19(11) . . . . ?
B3 B2 B10 C1 -134.73(10) . . . . ?
B3 B2 B10 B4 -37.67(9) . . . . ?
B3 B2 B10 B5 -100.59(11) . . . . ?
B3 B4 B5 C1 0.43(13) . . . . ?
B3 B4 B5 C2 62.74(12) . . . . ?
B3 B4 B5 B6 100.38(11) . . . . ?
B3 B4 B5 B10 -37.87(10) . . . . ?
B3 B4 B6 C2 -62.35(12) . . . . ?
B3 B4 B6 B5 -101.27(10) . . . . ?
B3 B4 B6 B7 36.68(9) . . . . ?
B3 B4 B6 B9 -0.72(13) . . . . ?
B3 B4 B7 B6 -138.69(10) . . . . ?
B3 B4 B7 B8 -37.89(9) . . . . ?
B3 B4 B7 B9 -101.27(11) . . . . ?
B3 B4 B10 C1 99.06(10) . . . . ?
B3 B4 B10 B2 37.48(9) . . . . ?
B3 B4 B10 B5 137.66(10) . . . . ?
B3 B7 B8 B1 -100.57(11) . . . . ?
B3 B7 B8 B2 -37.12(9) . . . . ?
B3 B7 B8 B9 -138.88(10) . . . . ?
B3 B7 B9 C2 -62.96(12) . . . . ?
B3 B7 B9 B1 -0.93(13) . . . . ?
B3 B7 B9 B6 -101.02(11) . . . . ?
B3 B7 B9 B8 36.96(10) . . . . ?
B3 B8 B9 C2 62.23(12) . . . . ?
B3 B8 B9 B1 100.55(11) . . . . ?
B3 B8 B9 B6 0.92(13) . . . . ?
B3 B8 B9 B7 -36.56(9) . . . . ?
B4 B3 B7 B6 37.00(9) . . . . ?
B4 B3 B7 B8 137.65(10) . . . . ?
B4 B3 B7 B9 100.79(10) . . . . ?
B4 B3 B8 B1 62.29(13) . . . . ?
B4 B3 B8 B2 100.24(11) . . . . ?
B4 B3 B8 B7 -37.99(9) . . . . ?
B4 B3 B8 B9 -1.37(13) . . . . ?
B4 B3 B10 C1 -99.04(10) . . . . ?
B4 B3 B10 B2 -138.06(10) . . . . ?
B4 B3 B10 B5 -37.55(9) . . . . ?
B4 B5 B6 C2 -135.77(10) . . . . ?
B4 B5 B6 B7 -37.73(9) . . . . ?
B4 B5 B6 B9 -101.14(10) . . . . ?
B4 B5 B10 C1 135.24(10) . . . . ?
B4 B5 B10 B2 101.09(11) . . . . ?
B4 B5 B10 B3 37.90(9) . . . . ?
B4 B6 B7 B3 -37.10(10) . . . . ?
B4 B6 B7 B8 -100.76(11) . . . . ?
B4 B6 B7 B9 -138.28(10) . . . . ?
B4 B6 B9 C2 -98.13(10) . . . . ?
B4 B6 B9 B1 -62.83(12) . . . . ?
B4 B6 B9 B7 37.59(9) . . . . ?
B4 B6 B9 B8 -0.12(13) . . . . ?
B4 B7 B8 B1 -62.68(12) . . . . ?
B4 B7 B8 B2 0.78(13) . . . . ?
B4 B7 B8 B3 37.89(9) . . . . ?
B4 B7 B8 B9 -100.99(10) . . . . ?
B4 B7 B9 C2 0.76(13) . . . . ?
B4 B7 B9 B1 62.78(12) . . . . ?
B4 B7 B9 B6 -37.31(9) . . . . ?
B4 B7 B9 B8 100.67(11) . . . . ?
B5 C1 C2 C3 105.23(11) . . . . ?
B5 C1 C2 B1 -145.77(9) . . . . ?
B5 C1 C2 B6 -39.18(9) . . . . ?
B5 C1 C2 B9 -106.43(10) . . . . ?
B5 C1 B1 C2 32.10(9) . . . . ?
B5 C1 B1 B2 -106.43(10) . . . . ?
B5 C1 B1 B8 -67.25(12) . . . . ?
B5 C1 B1 B9 -4.41(12) . . . . ?
B5 C1 B2 B1 103.81(11) . . . . ?
B5 C1 B2 B3 2.04(13) . . . . ?
B5 C1 B2 B8 64.86(12) . . . . ?
B5 C1 B2 B10 -37.62(10) . . . . ?
B5 C1 B10 B2 141.28(10) . . . . ?
B5 C1 B10 B3 101.73(10) . . . . ?
B5 C1 B10 B4 38.97(9) . . . . ?
B5 C2 C3 C4 141.69(12) . . . . ?
B5 C2 C3 C8 -40.10(15) . . . . ?
B5 C2 B1 C1 -31.18(9) . . . . ?
B5 C2 B1 B2 4.97(12) . . . . ?
B5 C2 B1 B8 67.91(12) . . . . ?
B5 C2 B1 B9 106.56(10) . . . . ?
B5 C2 B6 B4 -38.74(9) . . . . ?
B5 C2 B6 B7 -101.85(10) . . . . ?
B5 C2 B6 B9 -140.73(10) . . . . ?
B5 C2 B9 B1 -102.28(10) . . . . ?
B5 C2 B9 B6 37.76(9) . . . . ?
B5 C2 B9 B7 -0.97(13) . . . . ?
B5 C2 B9 B8 -63.88(12) . . . . ?
B5 B4 B6 C2 38.92(9) . . . . ?
B5 B4 B6 B7 137.95(10) . . . . ?
B5 B4 B6 B9 100.55(10) . . . . ?
B5 B4 B7 B3 100.95(11) . . . . ?
B5 B4 B7 B6 -37.73(9) . . . . ?
B5 B4 B7 B8 63.06(12) . . . . ?
B5 B4 B7 B9 -0.31(13) . . . . ?
B5 B4 B10 C1 -38.60(9) . . . . ?
B5 B4 B10 B2 -100.18(10) . . . . ?
B5 B4 B10 B3 -137.66(10) . . . . ?
B5 B6 B7 B3 0.21(13) . . . . ?
B5 B6 B7 B4 37.31(9) . . . . ?
B5 B6 B7 B8 -63.45(12) . . . . ?
B5 B6 B7 B9 -100.97(10) . . . . ?
B5 B6 B9 C2 -35.15(9) . . . . ?
B5 B6 B9 B1 0.15(12) . . . . ?
B5 B6 B9 B7 100.57(10) . . . . ?
B5 B6 B9 B8 62.85(12) . . . . ?
B6 C2 C3 C4 -146.08(12) . . . . ?
B6 C2 C3 C8 32.13(16) . . . . ?
B6 C2 B1 C1 -99.17(10) . . . . ?
B6 C2 B1 B2 -63.02(12) . . . . ?
B6 C2 B1 B8 -0.08(13) . . . . ?
B6 C2 B1 B9 38.57(10) . . . . ?
B6 C2 B5 C1 137.63(9) . . . . ?
B6 C2 B5 B4 38.78(9) . . . . ?
B6 C2 B5 B10 101.25(10) . . . . ?
B6 C2 B9 B1 -140.04(10) . . . . ?
B6 C2 B9 B7 -38.73(9) . . . . ?
B6 C2 B9 B8 -101.64(10) . . . . ?
B6 B4 B5 C1 -99.95(10) . . . . ?
B6 B4 B5 C2 -37.64(9) . . . . ?
B6 B4 B5 B10 -138.26(10) . . . . ?
B6 B4 B7 B3 138.69(10) . . . . ?
B6 B4 B7 B8 100.80(10) . . . . ?
B6 B4 B7 B9 37.42(9) . . . . ?
B6 B4 B10 C1 -0.91(13) . . . . ?
B6 B4 B10 B2 -62.49(12) . . . . ?
B6 B4 B10 B3 -99.97(11) . . . . ?
B6 B4 B10 B5 37.69(9) . . . . ?
B6 B5 B10 C1 97.85(10) . . . . ?
B6 B5 B10 B2 63.70(12) . . . . ?
B6 B5 B10 B3 0.51(12) . . . . ?
B6 B5 B10 B4 -37.39(9) . . . . ?
B6 B7 B8 B1 0.67(13) . . . . ?
B6 B7 B8 B2 64.12(12) . . . . ?
B6 B7 B8 B3 101.24(11) . . . . ?
B6 B7 B8 B9 -37.64(9) . . . . ?
B6 B7 B9 C2 38.06(9) . . . . ?
B6 B7 B9 B1 100.09(10) . . . . ?
B6 B7 B9 B8 137.97(10) . . . . ?
B7 B3 B4 B5 -100.51(11) . . . . ?
B7 B3 B4 B6 -36.70(9) . . . . ?
B7 B3 B4 B10 -138.62(10) . . . . ?
B7 B3 B8 B1 100.28(11) . . . . ?
B7 B3 B8 B2 138.23(10) . . . . ?
B7 B3 B8 B9 36.62(9) . . . . ?
B7 B3 B10 C1 -61.87(12) . . . . ?
B7 B3 B10 B2 -100.89(11) . . . . ?
B7 B3 B10 B4 37.17(9) . . . . ?
B7 B3 B10 B5 -0.38(13) . . . . ?
B7 B4 B5 C1 -62.55(12) . . . . ?
B7 B4 B5 C2 -0.25(12) . . . . ?
B7 B4 B5 B6 37.39(9) . . . . ?
B7 B4 B5 B10 -100.86(11) . . . . ?
B7 B4 B6 C2 -99.03(10) . . . . ?
B7 B4 B6 B5 -137.95(10) . . . . ?
B7 B4 B6 B9 -37.40(9) . . . . ?
B7 B4 B10 C1 62.26(12) . . . . ?
B7 B4 B10 B2 0.68(13) . . . . ?
B7 B4 B10 B3 -36.80(9) . . . . ?
B7 B4 B10 B5 100.86(10) . . . . ?
B7 B6 B9 C2 -135.72(10) . . . . ?
B7 B6 B9 B1 -100.42(11) . . . . ?
B7 B6 B9 B8 -37.71(9) . . . . ?
B7 B8 B9 C2 98.79(10) . . . . ?
B7 B8 B9 B1 137.11(10) . . . . ?
B7 B8 B9 B6 37.48(9) . . . . ?
B8 B1 B2 C1 -135.41(10) . . . . ?
B8 B1 B2 B3 -38.00(9) . . . . ?
B8 B1 B2 B10 -101.48(11) . . . . ?
B8 B1 B9 C2 136.11(10) . . . . ?
B8 B1 B9 B6 101.20(11) . . . . ?
B8 B1 B9 B7 38.27(9) . . . . ?
B8 B2 B3 B4 -101.18(11) . . . . ?
B8 B2 B3 B7 -37.50(10) . . . . ?
B8 B2 B3 B10 -138.41(10) . . . . ?
B8 B2 B10 C1 -97.26(10) . . . . ?
B8 B2 B10 B3 37.47(9) . . . . ?
B8 B2 B10 B4 -0.20(13) . . . . ?
B8 B2 B10 B5 -63.12(12) . . . . ?
B8 B3 B4 B5 -62.52(13) . . . . ?
B8 B3 B4 B6 1.29(13) . . . . ?
B8 B3 B4 B7 37.99(9) . . . . ?
B8 B3 B4 B10 -100.63(11) . . . . ?
B8 B3 B7 B4 -137.65(10) . . . . ?
B8 B3 B7 B6 -100.65(11) . . . . ?
B8 B3 B7 B9 -36.86(9) . . . . ?
B8 B3 B10 C1 1.88(13) . . . . ?
B8 B3 B10 B2 -37.14(10) . . . . ?
B8 B3 B10 B4 100.92(11) . . . . ?
B8 B3 B10 B5 63.37(12) . . . . ?
B8 B7 B9 C2 -99.91(10) . . . . ?
B8 B7 B9 B1 -37.89(9) . . . . ?
B8 B7 B9 B6 -137.97(10) . . . . ?
B9 C2 C3 C4 -70.44(16) . . . . ?
B9 C2 C3 C8 107.77(13) . . . . ?
B9 C2 B1 C1 -137.74(9) . . . . ?
B9 C2 B1 B2 -101.59(10) . . . . ?
B9 C2 B1 B8 -38.65(9) . . . . ?
B9 C2 B5 C1 99.63(10) . . . . ?
B9 C2 B5 B4 0.78(13) . . . . ?
B9 C2 B5 B6 -38.00(10) . . . . ?
B9 C2 B5 B10 63.25(12) . . . . ?
B9 C2 B6 B4 101.99(10) . . . . ?
B9 C2 B6 B5 140.73(10) . . . . ?
B9 C2 B6 B7 38.88(9) . . . . ?
B9 B1 B2 C1 -98.16(10) . . . . ?
B9 B1 B2 B3 -0.75(13) . . . . ?
B9 B1 B2 B8 37.25(9) . . . . ?
B9 B1 B2 B10 -64.23(12) . . . . ?
B9 B1 B8 B2 -138.59(10) . . . . ?
B9 B1 B8 B3 -100.84(11) . . . . ?
B9 B1 B8 B7 -38.04(9) . . . . ?
B9 B6 B7 B3 101.18(11) . . . . ?
B9 B6 B7 B4 138.28(10) . . . . ?
B9 B6 B7 B8 37.52(10) . . . . ?
B9 B7 B8 B1 38.30(9) . . . . ?
B9 B7 B8 B2 101.76(10) . . . . ?
B9 B7 B8 B3 138.88(10) . . . . ?
B10 C1 C2 C3 144.83(10) . . . . ?
B10 C1 C2 B1 -106.17(10) . . . . ?
B10 C1 C2 B5 39.60(9) . . . . ?
B10 C1 C2 B6 0.42(12) . . . . ?
B10 C1 C2 B9 -66.83(11) . . . . ?
B10 C1 B1 C2 101.28(10) . . . . ?
B10 C1 B1 B2 -37.25(10) . . . . ?
B10 C1 B1 B8 1.93(13) . . . . ?
B10 C1 B1 B9 64.77(12) . . . . ?
B10 C1 B2 B1 141.43(10) . . . . ?
B10 C1 B2 B3 39.66(9) . . . . ?
B10 C1 B2 B8 102.48(10) . . . . ?
B10 C1 B5 C2 -138.03(9) . . . . ?
B10 C1 B5 B4 -39.09(9) . . . . ?
B10 C1 B5 B6 -101.70(10) . . . . ?
B10 B2 B3 B4 37.23(10) . . . . ?
B10 B2 B3 B7 100.91(11) . . . . ?
B10 B2 B3 B8 138.41(10) . . . . ?
B10 B2 B8 B1 100.14(10) . . . . ?
B10 B2 B8 B3 -37.39(9) . . . . ?
B10 B2 B8 B7 -0.36(13) . . . . ?
B10 B2 B8 B9 62.80(12) . . . . ?
B10 B3 B4 B5 38.11(9) . . . . ?
B10 B3 B4 B6 101.92(10) . . . . ?
B10 B3 B4 B7 138.62(10) . . . . ?
B10 B3 B7 B4 -36.90(9) . . . . ?
B10 B3 B7 B6 0.11(13) . . . . ?
B10 B3 B7 B8 100.76(11) . . . . ?
B10 B3 B7 B9 63.90(12) . . . . ?
B10 B3 B8 B1 -0.79(13) . . . . ?
B10 B3 B8 B2 37.15(9) . . . . ?
B10 B3 B8 B7 -101.08(11) . . . . ?
B10 B3 B8 B9 -64.45(12) . . . . ?
B10 B4 B5 C1 38.31(9) . . . . ?
B10 B4 B5 C2 100.61(10) . . . . ?
B10 B4 B5 B6 138.26(10) . . . . ?
B10 B4 B6 C2 1.16(13) . . . . ?
B10 B4 B6 B5 -37.76(9) . . . . ?
B10 B4 B6 B7 100.19(11) . . . . ?
B10 B4 B6 B9 62.79(12) . . . . ?
B10 B4 B7 B3 36.99(9) . . . . ?
B10 B4 B7 B6 -101.70(10) . . . . ?
B10 B4 B7 B8 -0.90(13) . . . . ?
B10 B4 B7 B9 -64.28(12) . . . . ?
B10 B5 B6 C2 -98.48(10) . . . . ?
B10 B5 B6 B4 37.28(9) . . . . ?
B10 B5 B6 B7 -0.45(12) . . . . ?
B10 B5 B6 B9 -63.85(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1284_pna21
_database_code_depnum_ccdc_archive 'CCDC 2065339'
loop_
_audit_author_name
_audit_author_address
'Yang L.'
;university of goettingen
Germany
;
_audit_update_record             
;
2021-02-26 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ylong@gwdg.de
'cgolz@gwdg.de '
Lutz.Ackermann@chemie.uni-goettingen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H24 B10 S'
_chemical_formula_sum            'C19 H24 B10 S'
_chemical_formula_weight         392.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   23.8557(17)
_cell_length_b                   12.6391(11)
_cell_length_c                   6.8918(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2078.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.517
_cell_measurement_theta_min      3.220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9107
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1461 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.9107.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0790
1.00 0.00 0.00 0.0850
2.00 -1.00 1.00 0.1810
-2.00 1.00 -1.00 0.1460
2.00 -1.00 2.00 0.2090
-1.00 0.00 -2.00 0.1730
0.00 -1.00 -2.00 0.1710
0.00 1.00 2.00 0.2060
-1.00 2.00 2.00 0.1940
-2.00 -1.00 0.00 0.0750
2.00 1.00 0.00 0.0970
1.00 -2.00 0.00 0.0360
1.00 -1.00 0.00 0.0270
-1.00 1.00 0.00 0.0330

_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            136112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6245
_reflns_number_total             6375
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2847 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+0.2709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66030(2) 0.48037(2) 0.33936(5) 0.01566(7) Uani 1 1 d . . . . .
C1 C 0.72328(5) 0.40693(9) 0.37162(17) 0.0130(2) Uani 1 1 d . . . . .
C2 C 0.72487(5) 0.27469(9) 0.30140(16) 0.0122(2) Uani 1 1 d . . . . .
C3 C 0.67086(5) 0.22078(9) 0.25028(18) 0.0129(2) Uani 1 1 d . . . . .
C4 C 0.64459(5) 0.23591(10) 0.07202(18) 0.0151(2) Uani 1 1 d . . . . .
H4 H 0.661012 0.281305 -0.022000 0.018 Uiso 1 1 calc R U . . .
C5 C 0.59430(6) 0.18463(10) 0.03133(19) 0.0168(2) Uani 1 1 d . . . . .
H5 H 0.576876 0.195439 -0.091027 0.020 Uiso 1 1 calc R U . . .
C6 C 0.56896(5) 0.11782(10) 0.1660(2) 0.0167(2) Uani 1 1 d . . . . .
C7 C 0.59623(5) 0.10123(9) 0.3424(2) 0.0175(2) Uani 1 1 d . . . . .
H7 H 0.580124 0.054790 0.435384 0.021 Uiso 1 1 calc R U . . .
C8 C 0.64649(5) 0.15143(10) 0.38437(18) 0.0157(2) Uani 1 1 d . . . . .
H8 H 0.664527 0.138657 0.505021 0.019 Uiso 1 1 calc R U . . .
C9 C 0.51423(6) 0.06360(11) 0.1218(2) 0.0227(3) Uani 1 1 d . . . . .
H9A H 0.500849 0.085982 -0.006201 0.034 Uiso 1 1 calc R U . . .
H9B H 0.486455 0.082755 0.220522 0.034 Uiso 1 1 calc R U . . .
H9C H 0.519768 -0.013231 0.122353 0.034 Uiso 1 1 calc R U . . .
C10 C 0.61576(5) 0.44218(10) 0.53285(19) 0.0150(2) Uani 1 1 d . . . . .
C11 C 0.57281(5) 0.37276(10) 0.49578(19) 0.0157(2) Uani 1 1 d . . . . .
H11 H 0.570083 0.339815 0.372237 0.019 Uiso 1 1 calc R U . . .
C12 C 0.53246(5) 0.35002(10) 0.64124(19) 0.0158(2) Uani 1 1 d . . . . .
C13 C 0.53646(5) 0.40185(9) 0.8238(2) 0.0161(2) Uani 1 1 d . . . . .
C14 C 0.49542(6) 0.37994(11) 0.9679(2) 0.0202(3) Uani 1 1 d . . . . .
H14 H 0.497182 0.415043 1.089607 0.024 Uiso 1 1 calc R U . . .
C15 C 0.45346(6) 0.30885(12) 0.9329(2) 0.0233(3) Uani 1 1 d . . . . .
H15 H 0.426275 0.294909 1.030298 0.028 Uiso 1 1 calc R U . . .
C16 C 0.45030(6) 0.25584(12) 0.7521(2) 0.0240(3) Uani 1 1 d . . . . .
H16 H 0.421369 0.205634 0.729919 0.029 Uiso 1 1 calc R U . . .
C17 C 0.48867(6) 0.27644(11) 0.6090(2) 0.0207(3) Uani 1 1 d . . . . .
H17 H 0.485868 0.241207 0.487574 0.025 Uiso 1 1 calc R U . . .
C18 C 0.58141(5) 0.47331(10) 0.8575(2) 0.0177(2) Uani 1 1 d . . . . .
H18 H 0.584356 0.508169 0.979154 0.021 Uiso 1 1 calc R U . . .
C19 C 0.62056(5) 0.49250(10) 0.7162(2) 0.0169(2) Uani 1 1 d . . . . .
H19 H 0.650850 0.539379 0.741037 0.020 Uiso 1 1 calc R U . . .
B1 B 0.75238(6) 0.37119(11) 0.1512(2) 0.0147(2) Uani 1 1 d . . . . .
H1 H 0.7297(8) 0.3941(15) 0.029(3) 0.018 Uiso 1 1 d . U . . .
B2 B 0.78707(6) 0.24848(11) 0.1888(2) 0.0144(2) Uani 1 1 d . . . . .
H2 H 0.7859(8) 0.1921(15) 0.082(3) 0.017 Uiso 1 1 d . U . . .
B3 B 0.83917(6) 0.26905(11) 0.3699(2) 0.0154(3) Uani 1 1 d . . . . .
H3 H 0.8772(7) 0.2205(14) 0.368(3) 0.018 Uiso 1 1 d . U . . .
B4 B 0.83763(6) 0.40379(12) 0.4410(2) 0.0162(3) Uani 1 1 d . . . . .
H4A H 0.8745(7) 0.4452(16) 0.489(3) 0.019 Uiso 1 1 d . U . . .
B5 B 0.78406(6) 0.46801(11) 0.3063(2) 0.0160(3) Uani 1 1 d . . . . .
H5A H 0.7816(7) 0.5528(16) 0.264(3) 0.019 Uiso 1 1 d . U . . .
B6 B 0.77157(6) 0.43012(11) 0.5507(2) 0.0152(2) Uani 1 1 d . . . . .
H6 H 0.7603(8) 0.4824(15) 0.660(3) 0.018 Uiso 1 1 d . U . . .
B7 B 0.73181(6) 0.31090(11) 0.5438(2) 0.0135(2) Uani 1 1 d . . . . .
H7A H 0.6986(7) 0.2949(14) 0.642(3) 0.016 Uiso 1 1 d . U . . .
B8 B 0.77412(6) 0.21070(11) 0.4335(2) 0.0135(2) Uani 1 1 d . . . . .
H8A H 0.7654(8) 0.1294(15) 0.468(3) 0.016 Uiso 1 1 d . U . . .
B9 B 0.80460(6) 0.30639(11) 0.5905(2) 0.0146(2) Uani 1 1 d . . . . .
H9 H 0.8183(8) 0.2835(15) 0.728(3) 0.018 Uiso 1 1 d . U . . .
B10 B 0.82546(6) 0.36912(12) 0.1927(2) 0.0163(2) Uani 1 1 d . . . . .
H10 H 0.8526(8) 0.3867(15) 0.076(3) 0.020 Uiso 1 1 d . 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
S1 C1 1.7799(12) . ?
S1 C10 1.7721(13) . ?
C1 C2 1.7404(17) . ?
C1 B1 1.7300(18) . ?
C1 B5 1.7032(18) . ?
C1 B6 1.7136(18) . ?
C1 B7 1.7095(18) . ?
C2 C3 1.4994(16) . ?
C2 B1 1.7289(18) . ?
C2 B2 1.7071(18) . ?
C2 B7 1.7399(18) . ?
C2 B8 1.6923(18) . ?
C3 C4 1.3924(17) . ?
C3 C8 1.4000(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3921(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3931(18) . ?
C6 C7 1.395(2) . ?
C6 C9 1.5057(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3870(17) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3729(17) . ?
C10 C19 1.4195(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.4191(18) . ?
C12 C13 1.4218(18) . ?
C12 C17 1.4164(18) . ?
C13 C14 1.4215(19) . ?
C13 C18 1.4211(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.417(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3704(19) . ?
C19 H19 0.9500 . ?
B1 H1 1.04(2) . ?
B1 B2 1.777(2) . ?
B1 B5 1.792(2) . ?
B1 B10 1.767(2) . ?
B2 H2 1.03(2) . ?
B2 B3 1.781(2) . ?
B2 B8 1.780(2) . ?
B2 B10 1.779(2) . ?
B3 H3 1.095(18) . ?
B3 B4 1.772(2) . ?
B3 B8 1.7732(19) . ?
B3 B9 1.793(2) . ?
B3 B10 1.789(2) . ?
B4 H4A 1.076(19) . ?
B4 B5 1.776(2) . ?
B4 B6 1.780(2) . ?
B4 B9 1.788(2) . ?
B4 B10 1.790(2) . ?
B5 H5A 1.11(2) . ?
B5 B6 1.776(2) . ?
B5 B10 1.775(2) . ?
B6 H6 1.04(2) . ?
B6 B7 1.781(2) . ?
B6 B9 1.772(2) . ?
B7 H7A 1.061(19) . ?
B7 B8 1.789(2) . ?
B7 B9 1.767(2) . ?
B8 H8A 1.075(19) . ?
B8 B9 1.778(2) . ?
B9 H9 1.05(2) . ?
B10 H10 1.06(2) . ?

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
C10 S1 C1 105.67(6) . . ?
C2 C1 S1 118.98(8) . . ?
B1 C1 S1 111.42(8) . . ?
B1 C1 C2 59.76(7) . . ?
B5 C1 S1 116.69(8) . . ?
B5 C1 C2 110.08(9) . . ?
B5 C1 B1 62.92(8) . . ?
B5 C1 B6 62.65(8) . . ?
B5 C1 B7 113.82(9) . . ?
B6 C1 S1 124.62(8) . . ?
B6 C1 C2 110.48(9) . . ?
B6 C1 B1 114.04(9) . . ?
B7 C1 S1 123.88(8) . . ?
B7 C1 C2 60.57(7) . . ?
B7 C1 B1 112.10(9) . . ?
B7 C1 B6 62.71(8) . . ?
C3 C2 C1 118.89(9) . . ?
C3 C2 B1 120.41(10) . . ?
C3 C2 B2 123.50(10) . . ?
C3 C2 B7 115.27(10) . . ?
C3 C2 B8 120.38(10) . . ?
B1 C2 C1 59.82(7) . . ?
B1 C2 B7 110.67(9) . . ?
B2 C2 C1 109.37(9) . . ?
B2 C2 B1 62.28(8) . . ?
B2 C2 B7 113.88(9) . . ?
B7 C2 C1 58.84(7) . . ?
B8 C2 C1 108.94(9) . . ?
B8 C2 B1 113.30(9) . . ?
B8 C2 B2 63.14(8) . . ?
B8 C2 B7 62.81(8) . . ?
C4 C3 C2 122.11(11) . . ?
C4 C3 C8 118.79(11) . . ?
C8 C3 C2 119.09(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.11(12) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.46(12) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 118.01(11) . . ?
C5 C6 C9 121.15(12) . . ?
C7 C6 C9 120.83(12) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.07(12) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.52(12) . . ?
C7 C8 H8 119.7 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S1 118.79(10) . . ?
C11 C10 C19 120.81(12) . . ?
C19 C10 S1 119.97(10) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.27(12) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.11(11) . . ?
C17 C12 C11 121.48(12) . . ?
C17 C12 C13 119.41(12) . . ?
C14 C13 C12 118.83(12) . . ?
C18 C13 C12 119.19(12) . . ?
C18 C13 C14 121.98(13) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.62(13) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.34(13) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.51(13) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.28(13) . . ?
C16 C17 H17 119.9 . . ?
C13 C18 H18 119.6 . . ?
C19 C18 C13 120.72(13) . . ?
C19 C18 H18 119.6 . . ?
C10 C19 H19 120.1 . . ?
C18 C19 C10 119.87(12) . . ?
C18 C19 H19 120.1 . . ?
C1 B1 H1 115.4(11) . . ?
C1 B1 B2 106.68(9) . . ?
C1 B1 B5 57.81(7) . . ?
C1 B1 B10 104.94(9) . . ?
C2 B1 C1 60.42(7) . . ?
C2 B1 H1 118.9(10) . . ?
C2 B1 B2 58.26(7) . . ?
C2 B1 B5 106.55(9) . . ?
C2 B1 B10 105.51(10) . . ?
B2 B1 H1 127.0(11) . . ?
B2 B1 B5 108.22(10) . . ?
B5 B1 H1 120.7(11) . . ?
B10 B1 H1 130.3(10) . . ?
B10 B1 B2 60.26(8) . . ?
B10 B1 B5 59.84(8) . . ?
C2 B2 B1 59.46(7) . . ?
C2 B2 H2 116.0(10) . . ?
C2 B2 B3 105.05(9) . . ?
C2 B2 B8 58.02(7) . . ?
C2 B2 B10 105.92(10) . . ?
B1 B2 H2 119.3(11) . . ?
B1 B2 B3 107.44(10) . . ?
B1 B2 B8 106.94(9) . . ?
B1 B2 B10 59.59(8) . . ?
B3 B2 H2 128.6(10) . . ?
B8 B2 H2 119.4(11) . . ?
B8 B2 B3 59.74(8) . . ?
B10 B2 H2 128.3(11) . . ?
B10 B2 B3 60.33(8) . . ?
B10 B2 B8 107.76(10) . . ?
B2 B3 H3 119.1(10) . . ?
B2 B3 B9 108.16(9) . . ?
B2 B3 B10 59.78(8) . . ?
B4 B3 B2 108.63(10) . . ?
B4 B3 H3 124.0(9) . . ?
B4 B3 B8 108.26(10) . . ?
B4 B3 B9 60.22(8) . . ?
B4 B3 B10 60.35(9) . . ?
B8 B3 B2 60.10(8) . . ?
B8 B3 H3 119.7(9) . . ?
B8 B3 B9 59.83(8) . . ?
B8 B3 B10 107.62(10) . . ?
B9 B3 H3 122.7(10) . . ?
B10 B3 H3 122.6(10) . . ?
B10 B3 B9 107.99(10) . . ?
B3 B4 H4A 122.4(10) . . ?
B3 B4 B5 108.05(10) . . ?
B3 B4 B6 108.39(10) . . ?
B3 B4 B9 60.45(8) . . ?
B3 B4 B10 60.27(8) . . ?
B5 B4 H4A 121.8(11) . . ?
B5 B4 B6 59.95(8) . . ?
B5 B4 B9 107.37(9) . . ?
B5 B4 B10 59.71(8) . . ?
B6 B4 H4A 120.1(11) . . ?
B6 B4 B9 59.57(8) . . ?
B6 B4 B10 107.96(10) . . ?
B9 B4 H4A 121.1(11) . . ?
B9 B4 B10 108.11(10) . . ?
B10 B4 H4A 123.2(11) . . ?
C1 B5 B1 59.27(7) . . ?
C1 B5 B4 105.52(10) . . ?
C1 B5 H5A 117.4(9) . . ?
C1 B5 B6 58.96(7) . . ?
C1 B5 B10 105.73(9) . . ?
B1 B5 H5A 118.5(10) . . ?
B4 B5 B1 107.64(10) . . ?
B4 B5 H5A 128.1(10) . . ?
B4 B5 B6 60.13(8) . . ?
B6 B5 B1 108.10(9) . . ?
B6 B5 H5A 120.1(10) . . ?
B10 B5 B1 59.38(8) . . ?
B10 B5 B4 60.55(8) . . ?
B10 B5 H5A 126.3(10) . . ?
B10 B5 B6 108.78(10) . . ?
C1 B6 B4 104.90(10) . . ?
C1 B6 B5 58.39(8) . . ?
C1 B6 H6 117.3(11) . . ?
C1 B6 B7 58.53(7) . . ?
C1 B6 B9 105.03(9) . . ?
B4 B6 H6 131.1(11) . . ?
B4 B6 B7 107.58(10) . . ?
B5 B6 B4 59.92(8) . . ?
B5 B6 H6 124.1(11) . . ?
B5 B6 B7 106.98(9) . . ?
B7 B6 H6 114.9(11) . . ?
B9 B6 B4 60.47(8) . . ?
B9 B6 B5 108.06(10) . . ?
B9 B6 H6 124.4(11) . . ?
B9 B6 B7 59.63(8) . . ?
C1 B7 C2 60.60(7) . . ?
C1 B7 B6 58.76(7) . . ?
C1 B7 H7A 119.2(10) . . ?
C1 B7 B8 105.95(9) . . ?
C1 B7 B9 105.44(9) . . ?
C2 B7 B6 107.39(9) . . ?
C2 B7 H7A 119.4(10) . . ?
C2 B7 B8 57.29(7) . . ?
C2 B7 B9 105.07(9) . . ?
B6 B7 H7A 122.8(10) . . ?
B6 B7 B8 108.05(10) . . ?
B8 B7 H7A 123.9(10) . . ?
B9 B7 B6 59.94(8) . . ?
B9 B7 H7A 127.7(10) . . ?
B9 B7 B8 60.01(8) . . ?
C2 B8 B2 58.84(8) . . ?
C2 B8 B3 106.02(9) . . ?
C2 B8 B7 59.90(7) . . ?
C2 B8 H8A 116.2(10) . . ?
C2 B8 B9 106.62(10) . . ?
B2 B8 B7 108.10(9) . . ?
B2 B8 H8A 119.9(10) . . ?
B3 B8 B2 60.16(8) . . ?
B3 B8 B7 107.72(10) . . ?
B3 B8 H8A 128.4(10) . . ?
B3 B8 B9 60.63(8) . . ?
B7 B8 H8A 118.3(10) . . ?
B9 B8 B2 108.85(9) . . ?
B9 B8 B7 59.38(8) . . ?
B9 B8 H8A 126.5(10) . . ?
B3 B9 H9 123.6(10) . . ?
B4 B9 B3 59.33(8) . . ?
B4 B9 H9 125.2(10) . . ?
B6 B9 B3 107.80(10) . . ?
B6 B9 B4 59.97(8) . . ?
B6 B9 B8 108.92(9) . . ?
B6 B9 H9 121.6(11) . . ?
B7 B9 B3 107.83(10) . . ?
B7 B9 B4 107.81(10) . . ?
B7 B9 B6 60.43(8) . . ?
B7 B9 B8 60.61(8) . . ?
B7 B9 H9 118.8(10) . . ?
B8 B9 B3 59.54(8) . . ?
B8 B9 B4 107.32(10) . . ?
B8 B9 H9 119.5(11) . . ?
B1 B10 B2 60.15(8) . . ?
B1 B10 B3 107.54(9) . . ?
B1 B10 B4 108.12(10) . . ?
B1 B10 B5 60.79(8) . . ?
B1 B10 H10 118.6(11) . . ?
B2 B10 B3 59.89(8) . . ?
B2 B10 B4 107.92(10) . . ?
B2 B10 H10 119.0(11) . . ?
B3 B10 B4 59.37(8) . . ?
B3 B10 H10 123.8(11) . . ?
B4 B10 H10 125.2(11) . . ?
B5 B10 B2 108.89(10) . . ?
B5 B10 B3 107.36(10) . . ?
B5 B10 B4 59.74(8) . . ?
B5 B10 H10 121.9(11) . . ?

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
S1 C1 C2 C3 -11.13(13) . . . . ?
S1 C1 C2 B1 99.23(9) . . . . ?
S1 C1 C2 B2 138.43(8) . . . . ?
S1 C1 C2 B7 -114.78(10) . . . . ?
S1 C1 C2 B8 -154.26(8) . . . . ?
S1 C1 B1 C2 -111.94(9) . . . . ?
S1 C1 B1 B2 -148.67(8) . . . . ?
S1 C1 B1 B5 109.96(9) . . . . ?
S1 C1 B1 B10 148.46(8) . . . . ?
S1 C1 B5 B1 -101.66(9) . . . . ?
S1 C1 B5 B4 156.75(8) . . . . ?
S1 C1 B5 B6 117.12(10) . . . . ?
S1 C1 B5 B10 -140.12(9) . . . . ?
S1 C1 B6 B4 -144.30(9) . . . . ?
S1 C1 B6 B5 -104.91(10) . . . . ?
S1 C1 B6 B7 113.96(10) . . . . ?
S1 C1 B6 B9 152.87(9) . . . . ?
S1 C1 B7 C2 106.93(10) . . . . ?
S1 C1 B7 B6 -115.07(10) . . . . ?
S1 C1 B7 B8 143.19(9) . . . . ?
S1 C1 B7 B9 -154.22(9) . . . . ?
S1 C10 C11 C12 -172.63(9) . . . . ?
S1 C10 C19 C18 171.22(10) . . . . ?
C1 S1 C10 C11 -103.00(10) . . . . ?
C1 S1 C10 C19 84.46(11) . . . . ?
C1 C2 C3 C4 78.08(14) . . . . ?
C1 C2 C3 C8 -103.13(13) . . . . ?
C1 C2 B1 B2 137.65(9) . . . . ?
C1 C2 B1 B5 36.13(8) . . . . ?
C1 C2 B1 B10 98.64(10) . . . . ?
C1 C2 B2 B1 -38.12(9) . . . . ?
C1 C2 B2 B3 63.52(11) . . . . ?
C1 C2 B2 B8 101.98(9) . . . . ?
C1 C2 B2 B10 0.68(12) . . . . ?
C1 C2 B7 B6 -36.83(9) . . . . ?
C1 C2 B7 B8 -137.47(9) . . . . ?
C1 C2 B7 B9 -99.49(10) . . . . ?
C1 C2 B8 B2 -102.67(9) . . . . ?
C1 C2 B8 B3 -63.81(11) . . . . ?
C1 C2 B8 B7 37.70(8) . . . . ?
C1 C2 B8 B9 -0.34(12) . . . . ?
C1 B1 B2 C2 37.70(8) . . . . ?
C1 B1 B2 B3 -59.81(11) . . . . ?
C1 B1 B2 B8 3.03(12) . . . . ?
C1 B1 B2 B10 -97.99(10) . . . . ?
C1 B1 B5 B4 97.90(10) . . . . ?
C1 B1 B5 B6 34.38(9) . . . . ?
C1 B1 B5 B10 135.92(10) . . . . ?
C1 B1 B10 B2 100.93(10) . . . . ?
C1 B1 B10 B3 62.93(12) . . . . ?
C1 B1 B10 B4 0.23(12) . . . . ?
C1 B1 B10 B5 -37.54(9) . . . . ?
C1 B5 B6 B4 134.87(10) . . . . ?
C1 B5 B6 B7 34.03(9) . . . . ?
C1 B5 B6 B9 96.87(10) . . . . ?
C1 B5 B10 B1 38.41(9) . . . . ?
C1 B5 B10 B2 0.98(13) . . . . ?
C1 B5 B10 B3 -62.37(12) . . . . ?
C1 B5 B10 B4 -99.21(10) . . . . ?
C1 B6 B7 C2 37.65(9) . . . . ?
C1 B6 B7 B8 98.08(10) . . . . ?
C1 B6 B7 B9 135.32(10) . . . . ?
C1 B6 B9 B3 62.42(11) . . . . ?
C1 B6 B9 B4 98.85(10) . . . . ?
C1 B6 B9 B7 -38.39(9) . . . . ?
C1 B6 B9 B8 -0.66(12) . . . . ?
C1 B7 B8 C2 -37.77(9) . . . . ?
C1 B7 B8 B2 -2.73(12) . . . . ?
C1 B7 B8 B3 60.84(12) . . . . ?
C1 B7 B8 B9 98.90(10) . . . . ?
C1 B7 B9 B3 -62.17(12) . . . . ?
C1 B7 B9 B4 0.47(12) . . . . ?
C1 B7 B9 B6 38.59(9) . . . . ?
C1 B7 B9 B8 -99.78(10) . . . . ?
C2 C1 B1 B2 -36.73(8) . . . . ?
C2 C1 B1 B5 -138.10(10) . . . . ?
C2 C1 B1 B10 -99.60(10) . . . . ?
C2 C1 B5 B1 37.90(9) . . . . ?
C2 C1 B5 B4 -63.69(11) . . . . ?
C2 C1 B5 B6 -103.32(10) . . . . ?
C2 C1 B5 B10 -0.56(12) . . . . ?
C2 C1 B6 B4 63.28(11) . . . . ?
C2 C1 B6 B5 102.67(10) . . . . ?
C2 C1 B6 B7 -38.46(9) . . . . ?
C2 C1 B6 B9 0.46(12) . . . . ?
C2 C1 B7 B6 138.01(10) . . . . ?
C2 C1 B7 B8 36.27(8) . . . . ?
C2 C1 B7 B9 98.85(10) . . . . ?
C2 C3 C4 C5 -179.63(11) . . . . ?
C2 C3 C8 C7 179.26(11) . . . . ?
C2 B1 B2 B3 -97.51(10) . . . . ?
C2 B1 B2 B8 -34.67(8) . . . . ?
C2 B1 B2 B10 -135.69(10) . . . . ?
C2 B1 B5 C1 -37.29(9) . . . . ?
C2 B1 B5 B4 60.61(12) . . . . ?
C2 B1 B5 B6 -2.92(13) . . . . ?
C2 B1 B5 B10 98.63(10) . . . . ?
C2 B1 B10 B2 38.07(9) . . . . ?
C2 B1 B10 B3 0.06(12) . . . . ?
C2 B1 B10 B4 -62.63(11) . . . . ?
C2 B1 B10 B5 -100.40(10) . . . . ?
C2 B2 B3 B4 -63.17(12) . . . . ?
C2 B2 B3 B8 37.64(9) . . . . ?
C2 B2 B3 B9 0.66(12) . . . . ?
C2 B2 B3 B10 -100.00(10) . . . . ?
C2 B2 B8 B3 -135.95(10) . . . . ?
C2 B2 B8 B7 -35.49(9) . . . . ?
C2 B2 B8 B9 -98.44(10) . . . . ?
C2 B2 B10 B1 -38.73(9) . . . . ?
C2 B2 B10 B3 98.53(10) . . . . ?
C2 B2 B10 B4 62.29(12) . . . . ?
C2 B2 B10 B5 -1.02(13) . . . . ?
C2 B7 B8 B2 35.04(9) . . . . ?
C2 B7 B8 B3 98.61(10) . . . . ?
C2 B7 B8 B9 136.67(10) . . . . ?
C2 B7 B9 B3 0.88(12) . . . . ?
C2 B7 B9 B4 63.53(11) . . . . ?
C2 B7 B9 B6 101.65(9) . . . . ?
C2 B7 B9 B8 -36.72(8) . . . . ?
C2 B8 B9 B3 -99.35(10) . . . . ?
C2 B8 B9 B4 -62.79(11) . . . . ?
C2 B8 B9 B6 0.63(12) . . . . ?
C2 B8 B9 B7 38.28(9) . . . . ?
C3 C2 B1 C1 107.86(11) . . . . ?
C3 C2 B1 B2 -114.49(12) . . . . ?
C3 C2 B1 B5 143.99(11) . . . . ?
C3 C2 B1 B10 -153.50(10) . . . . ?
C3 C2 B2 B1 109.75(12) . . . . ?
C3 C2 B2 B3 -148.61(11) . . . . ?
C3 C2 B2 B8 -110.16(12) . . . . ?
C3 C2 B2 B10 148.54(11) . . . . ?
C3 C2 B7 C1 -109.81(10) . . . . ?
C3 C2 B7 B6 -146.63(10) . . . . ?
C3 C2 B7 B8 112.72(11) . . . . ?
C3 C2 B7 B9 150.71(10) . . . . ?
C3 C2 B8 B2 114.84(12) . . . . ?
C3 C2 B8 B3 153.71(10) . . . . ?
C3 C2 B8 B7 -104.78(12) . . . . ?
C3 C2 B8 B9 -142.83(11) . . . . ?
C3 C4 C5 C6 0.22(19) . . . . ?
C4 C3 C8 C7 -1.90(19) . . . . ?
C4 C5 C6 C7 -1.67(19) . . . . ?
C4 C5 C6 C9 179.30(12) . . . . ?
C5 C6 C7 C8 1.34(19) . . . . ?
C6 C7 C8 C3 0.4(2) . . . . ?
C8 C3 C4 C5 1.57(18) . . . . ?
C9 C6 C7 C8 -179.63(12) . . . . ?
C10 S1 C1 C2 78.35(9) . . . . ?
C10 S1 C1 B1 144.69(8) . . . . ?
C10 S1 C1 B5 -145.80(9) . . . . ?
C10 S1 C1 B6 -71.93(11) . . . . ?
C10 S1 C1 B7 6.09(11) . . . . ?
C10 C11 C12 C13 1.40(18) . . . . ?
C10 C11 C12 C17 -178.14(12) . . . . ?
C11 C10 C19 C18 -1.16(19) . . . . ?
C11 C12 C13 C14 179.05(11) . . . . ?
C11 C12 C13 C18 -1.36(17) . . . . ?
C11 C12 C17 C16 179.90(13) . . . . ?
C12 C13 C14 C15 1.20(19) . . . . ?
C12 C13 C18 C19 0.06(18) . . . . ?
C13 C12 C17 C16 0.36(19) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C13 C18 C19 C10 1.20(19) . . . . ?
C14 C13 C18 C19 179.64(12) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C15 C16 C17 C12 0.9(2) . . . . ?
C17 C12 C13 C14 -1.40(18) . . . . ?
C17 C12 C13 C18 178.20(12) . . . . ?
C18 C13 C14 C15 -178.38(13) . . . . ?
C19 C10 C11 C12 -0.16(18) . . . . ?
B1 C1 C2 C3 -110.35(12) . . . . ?
B1 C1 C2 B2 39.20(9) . . . . ?
B1 C1 C2 B7 145.99(10) . . . . ?
B1 C1 C2 B8 106.52(10) . . . . ?
B1 C1 B5 B4 -101.59(10) . . . . ?
B1 C1 B5 B6 -141.22(10) . . . . ?
B1 C1 B5 B10 -38.46(9) . . . . ?
B1 C1 B6 B4 -1.75(13) . . . . ?
B1 C1 B6 B5 37.63(10) . . . . ?
B1 C1 B6 B7 -103.50(10) . . . . ?
B1 C1 B6 B9 -64.58(12) . . . . ?
B1 C1 B7 C2 -31.44(9) . . . . ?
B1 C1 B7 B6 106.57(10) . . . . ?
B1 C1 B7 B8 4.83(12) . . . . ?
B1 C1 B7 B9 67.42(12) . . . . ?
B1 C2 C3 C4 8.07(17) . . . . ?
B1 C2 C3 C8 -173.13(11) . . . . ?
B1 C2 B2 B3 101.64(10) . . . . ?
B1 C2 B2 B8 140.09(10) . . . . ?
B1 C2 B2 B10 38.79(9) . . . . ?
B1 C2 B7 C1 31.12(9) . . . . ?
B1 C2 B7 B6 -5.71(13) . . . . ?
B1 C2 B7 B8 -106.35(10) . . . . ?
B1 C2 B7 B9 -68.37(11) . . . . ?
B1 C2 B8 B2 -38.20(9) . . . . ?
B1 C2 B8 B3 0.67(13) . . . . ?
B1 C2 B8 B7 102.17(10) . . . . ?
B1 C2 B8 B9 64.13(12) . . . . ?
B1 B2 B3 B4 -1.01(13) . . . . ?
B1 B2 B3 B8 99.80(10) . . . . ?
B1 B2 B3 B9 62.82(12) . . . . ?
B1 B2 B3 B10 -37.84(9) . . . . ?
B1 B2 B8 C2 35.28(9) . . . . ?
B1 B2 B8 B3 -100.67(10) . . . . ?
B1 B2 B8 B7 -0.20(12) . . . . ?
B1 B2 B8 B9 -63.16(12) . . . . ?
B1 B2 B10 B3 137.26(10) . . . . ?
B1 B2 B10 B4 101.02(11) . . . . ?
B1 B2 B10 B5 37.71(10) . . . . ?
B1 B5 B6 C1 -34.50(9) . . . . ?
B1 B5 B6 B4 100.37(11) . . . . ?
B1 B5 B6 B7 -0.47(13) . . . . ?
B1 B5 B6 B9 62.37(12) . . . . ?
B1 B5 B10 B2 -37.43(9) . . . . ?
B1 B5 B10 B3 -100.78(10) . . . . ?
B1 B5 B10 B4 -137.62(10) . . . . ?
B2 C2 C3 C4 -66.95(16) . . . . ?
B2 C2 C3 C8 111.84(14) . . . . ?
B2 C2 B1 C1 -137.65(9) . . . . ?
B2 C2 B1 B5 -101.53(10) . . . . ?
B2 C2 B1 B10 -39.01(9) . . . . ?
B2 C2 B7 C1 98.99(10) . . . . ?
B2 C2 B7 B6 62.16(12) . . . . ?
B2 C2 B7 B8 -38.48(9) . . . . ?
B2 C2 B7 B9 -0.50(12) . . . . ?
B2 C2 B8 B3 38.86(9) . . . . ?
B2 C2 B8 B7 140.37(9) . . . . ?
B2 C2 B8 B9 102.33(10) . . . . ?
B2 B1 B5 C1 -98.61(10) . . . . ?
B2 B1 B5 B4 -0.71(13) . . . . ?
B2 B1 B5 B6 -64.23(12) . . . . ?
B2 B1 B5 B10 37.31(9) . . . . ?
B2 B1 B10 B3 -38.00(9) . . . . ?
B2 B1 B10 B4 -100.70(10) . . . . ?
B2 B1 B10 B5 -138.47(10) . . . . ?
B2 B3 B4 B5 0.58(13) . . . . ?
B2 B3 B4 B6 64.04(13) . . . . ?
B2 B3 B4 B9 100.73(10) . . . . ?
B2 B3 B4 B10 -36.59(9) . . . . ?
B2 B3 B8 C2 -38.24(9) . . . . ?
B2 B3 B8 B7 -101.11(10) . . . . ?
B2 B3 B8 B9 -138.61(10) . . . . ?
B2 B3 B9 B4 -101.51(11) . . . . ?
B2 B3 B9 B6 -64.80(12) . . . . ?
B2 B3 B9 B7 -0.98(13) . . . . ?
B2 B3 B9 B8 37.10(9) . . . . ?
B2 B3 B10 B1 38.12(9) . . . . ?
B2 B3 B10 B4 139.18(10) . . . . ?
B2 B3 B10 B5 102.17(11) . . . . ?
B2 B8 B9 B3 -37.30(9) . . . . ?
B2 B8 B9 B4 -0.75(13) . . . . ?
B2 B8 B9 B6 62.68(12) . . . . ?
B2 B8 B9 B7 100.33(10) . . . . ?
B3 B2 B8 C2 135.95(10) . . . . ?
B3 B2 B8 B7 100.46(11) . . . . ?
B3 B2 B8 B9 37.51(9) . . . . ?
B3 B2 B10 B1 -137.26(10) . . . . ?
B3 B2 B10 B4 -36.24(9) . . . . ?
B3 B2 B10 B5 -99.56(11) . . . . ?
B3 B4 B5 C1 62.16(12) . . . . ?
B3 B4 B5 B1 0.08(13) . . . . ?
B3 B4 B5 B6 101.23(10) . . . . ?
B3 B4 B5 B10 -37.41(9) . . . . ?
B3 B4 B6 C1 -62.01(12) . . . . ?
B3 B4 B6 B5 -100.66(11) . . . . ?
B3 B4 B6 B7 -0.84(13) . . . . ?
B3 B4 B6 B9 37.07(10) . . . . ?
B3 B4 B9 B6 -138.89(10) . . . . ?
B3 B4 B9 B7 -100.57(10) . . . . ?
B3 B4 B9 B8 -36.65(9) . . . . ?
B3 B4 B10 B1 100.07(10) . . . . ?
B3 B4 B10 B2 36.46(9) . . . . ?
B3 B4 B10 B5 138.31(10) . . . . ?
B3 B8 B9 B4 36.56(9) . . . . ?
B3 B8 B9 B6 99.98(11) . . . . ?
B3 B8 B9 B7 137.63(10) . . . . ?
B4 B3 B8 C2 63.20(12) . . . . ?
B4 B3 B8 B2 101.44(11) . . . . ?
B4 B3 B8 B7 0.33(13) . . . . ?
B4 B3 B8 B9 -37.17(9) . . . . ?
B4 B3 B9 B6 36.71(9) . . . . ?
B4 B3 B9 B7 100.53(10) . . . . ?
B4 B3 B9 B8 138.62(10) . . . . ?
B4 B3 B10 B1 -101.06(11) . . . . ?
B4 B3 B10 B2 -139.18(10) . . . . ?
B4 B3 B10 B5 -37.01(9) . . . . ?
B4 B5 B6 C1 -134.87(10) . . . . ?
B4 B5 B6 B7 -100.84(10) . . . . ?
B4 B5 B6 B9 -38.00(9) . . . . ?
B4 B5 B10 B1 137.62(10) . . . . ?
B4 B5 B10 B2 100.19(11) . . . . ?
B4 B5 B10 B3 36.85(10) . . . . ?
B4 B6 B7 C1 -97.03(11) . . . . ?
B4 B6 B7 C2 -59.38(12) . . . . ?
B4 B6 B7 B8 1.04(13) . . . . ?
B4 B6 B7 B9 38.28(9) . . . . ?
B4 B6 B9 B3 -36.44(9) . . . . ?
B4 B6 B9 B7 -137.25(10) . . . . ?
B4 B6 B9 B8 -99.52(11) . . . . ?
B5 C1 C2 C3 -149.63(10) . . . . ?
B5 C1 C2 B1 -39.28(9) . . . . ?
B5 C1 C2 B2 -0.07(12) . . . . ?
B5 C1 C2 B7 106.71(10) . . . . ?
B5 C1 C2 B8 67.24(11) . . . . ?
B5 C1 B1 C2 138.10(10) . . . . ?
B5 C1 B1 B2 101.37(10) . . . . ?
B5 C1 B1 B10 38.50(9) . . . . ?
B5 C1 B6 B4 -39.39(9) . . . . ?
B5 C1 B6 B7 -141.13(10) . . . . ?
B5 C1 B6 B9 -102.21(10) . . . . ?
B5 C1 B7 C2 -100.47(10) . . . . ?
B5 C1 B7 B6 37.54(10) . . . . ?
B5 C1 B7 B8 -64.20(12) . . . . ?
B5 C1 B7 B9 -1.62(13) . . . . ?
B5 B1 B2 C2 98.56(10) . . . . ?
B5 B1 B2 B3 1.05(12) . . . . ?
B5 B1 B2 B8 63.89(12) . . . . ?
B5 B1 B2 B10 -37.12(9) . . . . ?
B5 B1 B10 B2 138.47(10) . . . . ?
B5 B1 B10 B3 100.47(11) . . . . ?
B5 B1 B10 B4 37.77(9) . . . . ?
B5 B4 B6 C1 38.65(9) . . . . ?
B5 B4 B6 B7 99.81(10) . . . . ?
B5 B4 B6 B9 137.72(10) . . . . ?
B5 B4 B9 B3 101.29(11) . . . . ?
B5 B4 B9 B6 -37.60(9) . . . . ?
B5 B4 B9 B7 0.73(13) . . . . ?
B5 B4 B9 B8 64.64(12) . . . . ?
B5 B4 B10 B1 -38.24(9) . . . . ?
B5 B4 B10 B2 -101.85(11) . . . . ?
B5 B4 B10 B3 -138.31(10) . . . . ?
B5 B6 B7 C1 -33.97(9) . . . . ?
B5 B6 B7 C2 3.67(13) . . . . ?
B5 B6 B7 B8 64.10(12) . . . . ?
B5 B6 B7 B9 101.34(10) . . . . ?
B5 B6 B9 B3 1.32(12) . . . . ?
B5 B6 B9 B4 37.75(9) . . . . ?
B5 B6 B9 B7 -99.49(10) . . . . ?
B5 B6 B9 B8 -61.76(12) . . . . ?
B6 C1 C2 C3 143.06(10) . . . . ?
B6 C1 C2 B1 -106.59(10) . . . . ?
B6 C1 C2 B2 -67.39(11) . . . . ?
B6 C1 C2 B7 39.40(9) . . . . ?
B6 C1 C2 B8 -0.07(12) . . . . ?
B6 C1 B1 C2 100.57(10) . . . . ?
B6 C1 B1 B2 63.85(12) . . . . ?
B6 C1 B1 B5 -37.53(10) . . . . ?
B6 C1 B1 B10 0.98(13) . . . . ?
B6 C1 B5 B1 141.22(10) . . . . ?
B6 C1 B5 B4 39.63(9) . . . . ?
B6 C1 B5 B10 102.76(11) . . . . ?
B6 C1 B7 C2 -138.01(10) . . . . ?
B6 C1 B7 B8 -101.74(10) . . . . ?
B6 C1 B7 B9 -39.15(9) . . . . ?
B6 B4 B5 C1 -39.06(9) . . . . ?
B6 B4 B5 B1 -101.15(10) . . . . ?
B6 B4 B5 B10 -138.64(10) . . . . ?
B6 B4 B9 B3 138.89(10) . . . . ?
B6 B4 B9 B7 38.33(9) . . . . ?
B6 B4 B9 B8 102.24(10) . . . . ?
B6 B4 B10 B1 -1.28(13) . . . . ?
B6 B4 B10 B2 -64.88(13) . . . . ?
B6 B4 B10 B3 -101.34(11) . . . . ?
B6 B4 B10 B5 36.96(9) . . . . ?
B6 B5 B10 B1 100.38(10) . . . . ?
B6 B5 B10 B2 62.95(13) . . . . ?
B6 B5 B10 B3 -0.40(13) . . . . ?
B6 B5 B10 B4 -37.25(9) . . . . ?
B6 B7 B8 C2 -99.46(10) . . . . ?
B6 B7 B8 B2 -64.42(11) . . . . ?
B6 B7 B8 B3 -0.85(12) . . . . ?
B6 B7 B8 B9 37.21(9) . . . . ?
B6 B7 B9 B3 -100.76(10) . . . . ?
B6 B7 B9 B4 -38.12(10) . . . . ?
B6 B7 B9 B8 -138.37(10) . . . . ?
B7 C1 C2 C3 103.66(11) . . . . ?
B7 C1 C2 B1 -145.99(10) . . . . ?
B7 C1 C2 B2 -106.78(10) . . . . ?
B7 C1 C2 B8 -39.47(9) . . . . ?
B7 C1 B1 C2 31.72(9) . . . . ?
B7 C1 B1 B2 -5.01(12) . . . . ?
B7 C1 B1 B5 -106.38(10) . . . . ?
B7 C1 B1 B10 -67.88(11) . . . . ?
B7 C1 B5 B1 103.66(10) . . . . ?
B7 C1 B5 B4 2.07(13) . . . . ?
B7 C1 B5 B6 -37.56(9) . . . . ?
B7 C1 B5 B10 65.20(12) . . . . ?
B7 C1 B6 B4 101.74(10) . . . . ?
B7 C1 B6 B5 141.13(10) . . . . ?
B7 C1 B6 B9 38.92(9) . . . . ?
B7 C2 C3 C4 144.93(11) . . . . ?
B7 C2 C3 C8 -36.27(15) . . . . ?
B7 C2 B1 C1 -30.77(9) . . . . ?
B7 C2 B1 B2 106.88(10) . . . . ?
B7 C2 B1 B5 5.36(12) . . . . ?
B7 C2 B1 B10 67.87(11) . . . . ?
B7 C2 B2 B1 -101.74(10) . . . . ?
B7 C2 B2 B3 -0.10(12) . . . . ?
B7 C2 B2 B8 38.35(9) . . . . ?
B7 C2 B2 B10 -62.95(12) . . . . ?
B7 C2 B8 B2 -140.37(9) . . . . ?
B7 C2 B8 B3 -101.51(10) . . . . ?
B7 C2 B8 B9 -38.04(9) . . . . ?
B7 B6 B9 B3 100.81(10) . . . . ?
B7 B6 B9 B4 137.25(10) . . . . ?
B7 B6 B9 B8 37.73(9) . . . . ?
B7 B8 B9 B3 -137.63(10) . . . . ?
B7 B8 B9 B4 -101.08(10) . . . . ?
B7 B8 B9 B6 -37.65(9) . . . . ?
B8 C2 C3 C4 -143.06(12) . . . . ?
B8 C2 C3 C8 35.74(16) . . . . ?
B8 C2 B1 C1 -99.11(10) . . . . ?
B8 C2 B1 B2 38.55(10) . . . . ?
B8 C2 B1 B5 -62.98(12) . . . . ?
B8 C2 B1 B10 -0.47(13) . . . . ?
B8 C2 B2 B1 -140.09(10) . . . . ?
B8 C2 B2 B3 -38.45(9) . . . . ?
B8 C2 B2 B10 -101.30(10) . . . . ?
B8 C2 B7 C1 137.47(9) . . . . ?
B8 C2 B7 B6 100.64(10) . . . . ?
B8 C2 B7 B9 37.98(9) . . . . ?
B8 B2 B3 B4 -100.81(10) . . . . ?
B8 B2 B3 B9 -36.98(9) . . . . ?
B8 B2 B3 B10 -137.64(10) . . . . ?
B8 B2 B10 B1 -99.60(10) . . . . ?
B8 B2 B10 B3 37.67(9) . . . . ?
B8 B2 B10 B4 1.43(13) . . . . ?
B8 B2 B10 B5 -61.89(13) . . . . ?
B8 B3 B4 B5 -63.15(13) . . . . ?
B8 B3 B4 B6 0.32(14) . . . . ?
B8 B3 B4 B9 37.00(9) . . . . ?
B8 B3 B4 B10 -100.31(11) . . . . ?
B8 B3 B9 B4 -138.62(10) . . . . ?
B8 B3 B9 B6 -101.90(10) . . . . ?
B8 B3 B9 B7 -38.08(9) . . . . ?
B8 B3 B10 B1 0.32(13) . . . . ?
B8 B3 B10 B2 -37.80(9) . . . . ?
B8 B3 B10 B4 101.39(10) . . . . ?
B8 B3 B10 B5 64.38(12) . . . . ?
B8 B7 B9 B3 37.60(9) . . . . ?
B8 B7 B9 B4 100.25(10) . . . . ?
B8 B7 B9 B6 138.37(10) . . . . ?
B9 B3 B4 B5 -100.15(10) . . . . ?
B9 B3 B4 B6 -36.68(9) . . . . ?
B9 B3 B4 B10 -137.31(10) . . . . ?
B9 B3 B8 C2 100.37(10) . . . . ?
B9 B3 B8 B2 138.61(10) . . . . ?
B9 B3 B8 B7 37.50(9) . . . . ?
B9 B3 B10 B1 -62.84(12) . . . . ?
B9 B3 B10 B2 -100.96(10) . . . . ?
B9 B3 B10 B4 38.22(9) . . . . ?
B9 B3 B10 B5 1.21(13) . . . . ?
B9 B4 B5 C1 -1.64(13) . . . . ?
B9 B4 B5 B1 -63.72(12) . . . . ?
B9 B4 B5 B6 37.43(9) . . . . ?
B9 B4 B5 B10 -101.21(11) . . . . ?
B9 B4 B6 C1 -99.07(10) . . . . ?
B9 B4 B6 B5 -137.72(10) . . . . ?
B9 B4 B6 B7 -37.91(9) . . . . ?
B9 B4 B10 B1 61.71(12) . . . . ?
B9 B4 B10 B2 -1.90(13) . . . . ?
B9 B4 B10 B3 -38.36(9) . . . . ?
B9 B4 B10 B5 99.95(10) . . . . ?
B9 B6 B7 C1 -135.32(10) . . . . ?
B9 B6 B7 C2 -97.67(10) . . . . ?
B9 B6 B7 B8 -37.24(9) . . . . ?
B9 B7 B8 C2 -136.67(10) . . . . ?
B9 B7 B8 B2 -101.63(10) . . . . ?
B9 B7 B8 B3 -38.06(9) . . . . ?
B10 B1 B2 C2 135.69(10) . . . . ?
B10 B1 B2 B3 38.18(9) . . . . ?
B10 B1 B2 B8 101.01(10) . . . . ?
B10 B1 B5 C1 -135.92(10) . . . . ?
B10 B1 B5 B4 -38.01(9) . . . . ?
B10 B1 B5 B6 -101.54(11) . . . . ?
B10 B2 B3 B4 36.83(10) . . . . ?
B10 B2 B3 B8 137.64(10) . . . . ?
B10 B2 B3 B9 100.66(10) . . . . ?
B10 B2 B8 C2 98.02(11) . . . . ?
B10 B2 B8 B3 -37.93(10) . . . . ?
B10 B2 B8 B7 62.53(12) . . . . ?
B10 B2 B8 B9 -0.42(13) . . . . ?
B10 B3 B4 B5 37.16(10) . . . . ?
B10 B3 B4 B6 100.63(11) . . . . ?
B10 B3 B4 B9 137.31(10) . . . . ?
B10 B3 B8 C2 -0.59(13) . . . . ?
B10 B3 B8 B2 37.65(9) . . . . ?
B10 B3 B8 B7 -63.45(12) . . . . ?
B10 B3 B8 B9 -100.96(10) . . . . ?
B10 B3 B9 B4 -38.28(9) . . . . ?
B10 B3 B9 B6 -1.57(12) . . . . ?
B10 B3 B9 B7 62.25(12) . . . . ?
B10 B3 B9 B8 100.34(10) . . . . ?
B10 B4 B5 C1 99.58(10) . . . . ?
B10 B4 B5 B1 37.49(9) . . . . ?
B10 B4 B5 B6 138.64(10) . . . . ?
B10 B4 B6 C1 1.79(12) . . . . ?
B10 B4 B6 B5 -36.86(9) . . . . ?
B10 B4 B6 B7 62.96(12) . . . . ?
B10 B4 B6 B9 100.86(10) . . . . ?
B10 B4 B9 B3 38.28(9) . . . . ?
B10 B4 B9 B6 -100.62(11) . . . . ?
B10 B4 B9 B7 -62.29(12) . . . . ?
B10 B4 B9 B8 1.62(13) . . . . ?
B10 B5 B6 C1 -97.45(10) . . . . ?
B10 B5 B6 B4 37.43(9) . . . . ?
B10 B5 B6 B7 -63.42(12) . . . . ?
B10 B5 B6 B9 -0.57(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1224_CG_0m
_database_code_depnum_ccdc_archive 'CCDC 2049567'
loop_
_audit_author_name
_audit_author_address
S
;university of goettingen
Germany
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C15 H22 B10 O S'
_chemical_formula_sum            'C15 H22 B10 O S'
_chemical_formula_weight         358.650
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.0280(5)
_cell_length_b                   18.2663(11)
_cell_length_c                   15.1077(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.556(2)
_cell_angle_gamma                90
_cell_volume                     1912.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9261
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.62
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7790
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1469 before and 0.0441 after correction.
The Ratio of minimum to maximum transmission is 0.9682.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             744.696
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 0.1200
0.00 1.00 -1.00 0.1050
0.00 -1.00 2.00 0.0720
0.00 0.00 1.00 0.0420
0.00 0.00 -1.00 0.0840
0.00 1.00 2.00 0.1160
0.00 1.00 1.00 0.1620
0.00 -1.00 -1.00 0.1700
1.00 1.00 -2.00 0.2320
-1.00 -1.00 2.00 0.1610
1.00 -1.00 -2.00 0.2720
1.00 2.00 -1.00 0.2500
-1.00 -2.00 1.00 0.2130
1.00 1.00 -1.00 0.2470
1.00 -1.00 -1.00 0.2950
-1.00 1.00 1.00 0.2320
-1.00 0.00 0.00 0.1900
1.00 0.00 0.00 0.2470
1.00 1.00 0.00 0.2560
-2.00 1.00 -1.00 0.1730

_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.459
_exptl_crystal_size_min          0.168
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            103018
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -10
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -7
_reflns_number_gt                5958
_reflns_number_total             6368
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.4888
_refine_diff_density_min         -0.2282
_refine_diff_density_rms         0.0469
_refine_ls_d_res_high            0.6796
_refine_ls_d_res_low             9.1332
_refine_ls_goodness_of_fit_ref   1.0416
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     285
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.0416
_refine_ls_shift/su_max          0.3052
_refine_ls_shift/su_mean         0.0082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.5369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0814
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c)
;
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_refinement_flags_posn
S1 S 0.93644(2) 0.719428(9) 0.465304(11) 0.01481(5) Uani 1.000000 .
O1 O 0.21141(8) 0.55491(3) 0.46319(4) 0.02042(11) Uani 1.000000 .
C1 C 0.85681(9) 0.80212(4) 0.40779(4) 0.01228(12) Uani 1.000000 .
C2 C 0.88847(9) 0.80974(4) 0.29555(4) 0.01183(11) Uani 1.000000 .
C3 C 0.95742(10) 0.74430(4) 0.24997(4) 0.01265(12) Uani 1.000000 .
C4 C 0.82675(10) 0.70425(4) 0.18837(5) 0.01638(13) Uani 1.000000 .
H4 H 0.69476(10) 0.71821(4) 0.17647(5) 0.01966(15) Uiso 1.000000 R
C5 C 0.88922(11) 0.64415(4) 0.14453(5) 0.01943(14) Uani 1.000000 .
H5 H 0.79954(11) 0.61722(4) 0.10295(5) 0.02331(17) Uiso 1.000000 R
C6 C 1.08223(12) 0.62317(4) 0.16116(5) 0.01881(14) Uani 1.000000 .
H6 H 1.12420(12) 0.58164(4) 0.13181(5) 0.02257(16) Uiso 1.000000 R
C7 C 1.21268(11) 0.66341(4) 0.22093(5) 0.01981(14) Uani 1.000000 .
H7 H 1.34499(11) 0.64983(4) 0.23169(5) 0.02377(17) Uiso 1.000000 R
C8 C 1.15133(10) 0.72362(4) 0.26536(5) 0.01774(13) Uani 1.000000 .
H8 H 1.24192(10) 0.75072(4) 0.30632(5) 0.02129(16) Uiso 1.000000 R
C9 C 0.72040(10) 0.66930(4) 0.46303(5) 0.01376(12) Uani 1.000000 .
C10 C 0.67582(11) 0.61200(4) 0.40228(5) 0.01552(12) Uani 1.000000 .
H10 H 0.76098(11) 0.60061(4) 0.36155(5) 0.01862(15) Uiso 1.000000 R
C11 C 0.50768(11) 0.57119(4) 0.40058(5) 0.01655(13) Uani 1.000000 .
H11 H 0.47913(11) 0.53163(4) 0.35971(5) 0.01986(15) Uiso 1.000000 R
C12 C 0.38167(10) 0.58911(4) 0.45964(5) 0.01539(12) Uani 1.000000 .
C13 C 0.42801(11) 0.64592(4) 0.52173(5) 0.01659(13) Uani 1.000000 .
H13 H 0.34277(11) 0.65755(4) 0.56235(5) 0.01990(15) Uiso 1.000000 R
C14 C 0.59695(11) 0.68519(4) 0.52429(5) 0.01552(12) Uani 1.000000 .
H14 H 0.62922(11) 0.72288(4) 0.56752(5) 0.01863(15) Uiso 1.000000 R
C15 C 0.15295(12) 0.49804(5) 0.39926(6) 0.02340(15) Uani 1.000000 .
H15a H 0.1396(11) 0.51814(10) 0.33840(6) 0.0351(2) Uiso 1.000000 GR
H15b H 0.2504(6) 0.4592(2) 0.4065(3) 0.0351(2) Uiso 1.000000 GR
H15c H 0.0289(6) 0.4779(3) 0.4091(3) 0.0351(2) Uiso 1.000000 GR
B1 B 1.04501(11) 0.85260(4) 0.38089(5) 0.01386(13) Uani 1.000000 .
H1 H 1.1852(16) 0.8313(6) 0.4003(8) 0.021(3) Uiso 1.000000 .
B2 B 0.95819(11) 0.89651(4) 0.27621(5) 0.01436(13) Uani 1.000000 .
H2 H 1.0567(17) 0.9027(7) 0.2290(8) 0.026(3) Uiso 1.000000 .
B3 B 0.71643(11) 0.86651(4) 0.24073(5) 0.01369(13) Uani 1.000000 .
H3 H 0.6619(16) 0.8546(6) 0.1704(8) 0.021(3) Uiso 1.000000 .
B4 B 0.66039(11) 0.80407(4) 0.32342(5) 0.01303(13) Uani 1.000000 .
H4a H 0.5818(16) 0.7536(6) 0.3078(8) 0.021(3) Uiso 1.000000 .
B5 B 0.57501(11) 0.89553(4) 0.32112(5) 0.01499(14) Uani 1.000000 .
H5a H 0.4224(17) 0.9073(6) 0.3010(8) 0.024(3) Uiso 1.000000 .
B6 B 0.72865(12) 0.94573(4) 0.40636(5) 0.01649(14) Uani 1.000000 .
H6a H 0.6718(17) 0.9896(7) 0.4428(8) 0.026(3) Uiso 1.000000 .
B7 B 0.96708(12) 0.94501(4) 0.37911(6) 0.01643(14) Uani 1.000000 .
H7a H 1.0705(17) 0.9872(7) 0.3972(8) 0.025(3) Uiso 1.000000 .
B8 B 0.90446(12) 0.88408(4) 0.46129(5) 0.01517(14) Uani 1.000000 .
H8a H 0.9675(17) 0.8807(6) 0.5325(8) 0.024(3) Uiso 1.000000 .
B9 B 0.66440(11) 0.85350(4) 0.42562(5) 0.01456(13) Uani 1.000000 .
H9 H 0.5777(16) 0.8327(6) 0.4728(8) 0.022(3) Uiso 1.000000 .
B10 B 0.76137(12) 0.95339(4) 0.29252(5) 0.01587(14) Uani 1.000000 .
H10a H 0.7287(17) 1.0030(7) 0.2529(8) 0.025(3) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7855(7) . ?
S1 C9 1.7685(7) . ?
O1 C12 1.3587(9) . ?
O1 C15 1.4314(10) . ?
C1 C2 1.7520(9) . ?
C1 B1 1.7156(10) . ?
C1 B4 1.7168(10) . ?
C1 B8 1.7079(10) . ?
C1 B9 1.7038(10) . ?
C2 C3 1.4996(9) . ?
C2 B1 1.7362(10) . ?
C2 B2 1.6985(10) . ?
C2 B3 1.7002(10) . ?
C2 B4 1.7267(10) . ?
C3 C4 1.4004(9) . ?
C3 C8 1.3960(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.3903(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.3917(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.3861(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.3936(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.3930(10) . ?
C9 C14 1.4001(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.3938(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.3964(10) . ?
C12 C13 1.4006(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.3822(10) . ?
C14 H14 0.9500 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
B1 H1 1.054(11) . ?
B1 B2 1.7878(11) . ?
B1 B7 1.7734(11) . ?
B1 B8 1.7833(11) . ?
B2 H2 1.079(12) . ?
B2 B3 1.7810(11) . ?
B2 B7 1.7814(11) . ?
B2 B10 1.7796(11) . ?
B3 H3 1.090(11) . ?
B3 B4 1.7832(11) . ?
B3 B5 1.7735(11) . ?
B3 B10 1.7745(11) . ?
B4 H4a 1.080(12) . ?
B4 B5 1.7736(11) . ?
B4 B9 1.7848(11) . ?
B5 H5a 1.087(12) . ?
B5 B6 1.7896(12) . ?
B5 B9 1.7740(11) . ?
B5 B10 1.7908(11) . ?
B6 H6a 1.085(12) . ?
B6 B7 1.7907(12) . ?
B6 B8 1.7729(12) . ?
B6 B9 1.7805(12) . ?
B6 B10 1.7781(12) . ?
B7 H7a 1.064(12) . ?
B7 B8 1.7763(12) . ?
B7 B10 1.7880(12) . ?
B8 H8a 1.094(12) . ?
B8 B9 1.7740(11) . ?
B9 H9 1.082(11) . ?
B10 H10a 1.090(12) . ?

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
C9 S1 C1 103.29(3) . . ?
C15 O1 C12 117.59(6) . . ?
C2 C1 S1 117.28(4) . . ?
B1 C1 S1 112.23(4) . . ?
B1 C1 C2 60.08(4) . . ?
B4 C1 S1 121.82(5) . . ?
B4 C1 C2 59.69(4) . . ?
B4 C1 B1 111.68(5) . . ?
B8 C1 S1 119.35(5) . . ?
B8 C1 C2 110.00(5) . . ?
B8 C1 B1 62.78(4) . . ?
B8 C1 B4 113.80(5) . . ?
B9 C1 S1 125.58(5) . . ?
B9 C1 C2 109.93(5) . . ?
B9 C1 B1 113.87(5) . . ?
B9 C1 B4 62.90(4) . . ?
B9 C1 B8 62.66(5) . . ?
C3 C2 C1 118.93(5) . . ?
B1 C2 C1 58.92(4) . . ?
B1 C2 C3 119.16(5) . . ?
B2 C2 C1 109.10(5) . . ?
B2 C2 C3 122.71(5) . . ?
B2 C2 B1 62.72(4) . . ?
B3 C2 C1 109.01(5) . . ?
B3 C2 C3 121.35(5) . . ?
B3 C2 B1 113.48(5) . . ?
B3 C2 B2 63.21(4) . . ?
B4 C2 C1 59.14(4) . . ?
B4 C2 C3 116.61(5) . . ?
B4 C2 B1 110.21(5) . . ?
B4 C2 B2 113.82(5) . . ?
B4 C2 B3 62.71(4) . . ?
C4 C3 C2 119.70(6) . . ?
C8 C3 C2 121.34(6) . . ?
C8 C3 C4 118.93(6) . . ?
H4 C4 C3 119.84(4) . . ?
C5 C4 C3 120.33(7) . . ?
C5 C4 H4 119.84(4) . . ?
H5 C5 C4 119.77(4) . . ?
C6 C5 C4 120.45(7) . . ?
C6 C5 H5 119.77(4) . . ?
H6 C6 C5 120.30(4) . . ?
C7 C6 C5 119.41(7) . . ?
C7 C6 H6 120.30(4) . . ?
H7 C7 C6 119.73(4) . . ?
C8 C7 C6 120.55(7) . . ?
C8 C7 H7 119.73(4) . . ?
C7 C8 C3 120.32(7) . . ?
H8 C8 C3 119.84(4) . . ?
H8 C8 C7 119.84(4) . . ?
C10 C9 S1 120.02(5) . . ?
C14 C9 S1 120.27(5) . . ?
C14 C9 C10 119.67(6) . . ?
H10 C10 C9 119.62(4) . . ?
C11 C10 C9 120.75(6) . . ?
C11 C10 H10 119.62(4) . . ?
H11 C11 C10 120.38(4) . . ?
C12 C11 C10 119.24(7) . . ?
C12 C11 H11 120.38(4) . . ?
C11 C12 O1 124.99(7) . . ?
C13 C12 O1 115.01(6) . . ?
C13 C12 C11 120.00(7) . . ?
H13 C13 C12 119.79(4) . . ?
C14 C13 C12 120.43(7) . . ?
C14 C13 H13 119.79(4) . . ?
C13 C14 C9 119.84(7) . . ?
H14 C14 C9 120.08(4) . . ?
H14 C14 C13 120.08(4) . . ?
H15a C15 O1 109.5 . . ?
H15b C15 O1 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 O1 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C2 B1 C1 61.00(4) . . ?
H1 B1 C1 117.2(6) . . ?
H1 B1 C2 119.2(6) . . ?
B2 B1 C1 106.70(5) . . ?
B2 B1 C2 57.61(4) . . ?
B2 B1 H1 125.3(6) . . ?
B7 B1 C1 105.48(5) . . ?
B7 B1 C2 105.19(5) . . ?
B7 B1 H1 128.8(6) . . ?
B7 B1 B2 60.03(5) . . ?
B8 B1 C1 58.40(4) . . ?
B8 B1 C2 107.27(5) . . ?
B8 B1 H1 121.8(6) . . ?
B8 B1 B2 108.16(5) . . ?
B8 B1 B7 59.92(5) . . ?
B1 B2 C2 59.67(4) . . ?
H2 B2 C2 116.5(6) . . ?
H2 B2 B1 118.0(6) . . ?
B3 B2 C2 58.44(4) . . ?
B3 B2 B1 107.25(5) . . ?
B3 B2 H2 121.2(6) . . ?
B7 B2 C2 106.45(5) . . ?
B7 B2 B1 59.58(4) . . ?
B7 B2 H2 126.2(6) . . ?
B7 B2 B3 108.01(5) . . ?
B10 B2 C2 105.54(5) . . ?
B10 B2 B1 107.36(5) . . ?
B10 B2 H2 129.0(6) . . ?
B10 B2 B3 59.79(4) . . ?
B10 B2 B7 60.28(5) . . ?
B2 B3 C2 58.35(4) . . ?
H3 B3 C2 117.3(6) . . ?
H3 B3 B2 121.2(6) . . ?
B4 B3 C2 59.37(4) . . ?
B4 B3 B2 107.25(5) . . ?
B4 B3 H3 118.2(6) . . ?
B5 B3 C2 106.43(5) . . ?
B5 B3 B2 108.48(5) . . ?
B5 B3 H3 125.5(6) . . ?
B5 B3 B4 59.82(4) . . ?
B10 B3 C2 105.70(5) . . ?
B10 B3 B2 60.07(4) . . ?
B10 B3 H3 128.1(6) . . ?
B10 B3 B4 107.87(5) . . ?
B10 B3 B5 60.63(5) . . ?
C2 B4 C1 61.16(4) . . ?
B3 B4 C1 106.83(5) . . ?
B3 B4 C2 57.92(4) . . ?
H4a B4 C1 117.6(6) . . ?
H4a B4 C2 117.3(6) . . ?
H4a B4 B3 123.8(6) . . ?
B5 B4 C1 105.18(5) . . ?
B5 B4 C2 105.28(5) . . ?
B5 B4 B3 59.82(4) . . ?
B5 B4 H4a 129.8(6) . . ?
B9 B4 C1 58.19(4) . . ?
B9 B4 C2 107.37(5) . . ?
B9 B4 B3 108.00(5) . . ?
B9 B4 H4a 123.7(6) . . ?
B9 B4 B5 59.81(4) . . ?
B4 B5 B3 60.36(4) . . ?
H5a B5 B3 120.4(6) . . ?
H5a B5 B4 120.4(6) . . ?
B6 B5 B3 107.83(5) . . ?
B6 B5 B4 107.87(5) . . ?
B6 B5 H5a 123.4(6) . . ?
B9 B5 B3 108.91(5) . . ?
B9 B5 B4 60.41(4) . . ?
B9 B5 H5a 121.4(6) . . ?
B9 B5 B6 59.95(5) . . ?
B10 B5 B3 59.72(4) . . ?
B10 B5 B4 107.58(5) . . ?
B10 B5 H5a 122.9(6) . . ?
B10 B5 B6 59.55(5) . . ?
B10 B5 B9 107.76(5) . . ?
H6a B6 B5 120.9(6) . . ?
B7 B6 B5 107.86(6) . . ?
B7 B6 H6a 124.0(6) . . ?
B8 B6 B5 107.57(6) . . ?
B8 B6 H6a 121.2(6) . . ?
B8 B6 B7 59.79(5) . . ?
B9 B6 B5 59.59(4) . . ?
B9 B6 H6a 119.4(6) . . ?
B9 B6 B7 107.64(5) . . ?
B9 B6 B8 59.90(4) . . ?
B10 B6 B5 60.26(5) . . ?
B10 B6 H6a 123.4(6) . . ?
B10 B6 B7 60.13(5) . . ?
B10 B6 B8 108.11(6) . . ?
B10 B6 B9 108.04(6) . . ?
B2 B7 B1 60.39(4) . . ?
B6 B7 B1 107.57(5) . . ?
B6 B7 B2 107.80(6) . . ?
H7a B7 B1 119.4(6) . . ?
H7a B7 B2 120.5(6) . . ?
H7a B7 B6 124.1(7) . . ?
B8 B7 B1 60.32(4) . . ?
B8 B7 B2 108.76(5) . . ?
B8 B7 B6 59.61(5) . . ?
B8 B7 H7a 120.9(6) . . ?
B10 B7 B1 107.62(5) . . ?
B10 B7 B2 59.81(4) . . ?
B10 B7 B6 59.58(5) . . ?
B10 B7 H7a 124.1(6) . . ?
B10 B7 B8 107.52(6) . . ?
B1 B8 C1 58.82(4) . . ?
B6 B8 C1 105.58(5) . . ?
B6 B8 B1 107.92(5) . . ?
B7 B8 C1 105.68(5) . . ?
B7 B8 B1 59.76(4) . . ?
B7 B8 B6 60.60(5) . . ?
H8a B8 C1 115.5(6) . . ?
H8a B8 B1 118.1(6) . . ?
H8a B8 B6 129.3(6) . . ?
H8a B8 B7 128.0(6) . . ?
B9 B8 C1 58.56(4) . . ?
B9 B8 B1 107.33(5) . . ?
B9 B8 B6 60.26(5) . . ?
B9 B8 B7 108.57(6) . . ?
B9 B8 H8a 119.4(6) . . ?
B4 B9 C1 58.91(4) . . ?
B5 B9 C1 105.71(5) . . ?
B5 B9 B4 59.78(4) . . ?
B6 B9 C1 105.42(5) . . ?
B6 B9 B4 107.77(5) . . ?
B6 B9 B5 60.46(5) . . ?
B8 B9 C1 58.78(4) . . ?
B8 B9 B4 107.44(5) . . ?
B8 B9 B5 108.21(6) . . ?
B8 B9 B6 59.84(5) . . ?
H9 B9 C1 117.3(6) . . ?
H9 B9 B4 117.6(6) . . ?
H9 B9 B5 125.7(6) . . ?
H9 B9 B6 128.8(6) . . ?
H9 B9 B8 121.5(6) . . ?
B3 B10 B2 60.15(4) . . ?
B5 B10 B2 107.77(5) . . ?
B5 B10 B3 59.66(4) . . ?
B6 B10 B2 108.44(6) . . ?
B6 B10 B3 108.30(6) . . ?
B6 B10 B5 60.19(5) . . ?
B7 B10 B2 59.91(4) . . ?
B7 B10 B3 108.01(5) . . ?
B7 B10 B5 107.93(5) . . ?
B7 B10 B6 60.28(5) . . ?
H10a B10 B2 120.5(6) . . ?
H10a B10 B3 119.8(6) . . ?
H10a B10 B5 121.9(6) . . ?
H10a B10 B6 123.2(6) . . ?
H10a B10 B7 123.0(6) . . ?

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
S1 C9 C10 C11 178.97(5) . . . . ?
S1 C9 C14 C13 179.72(6) . . . . ?
O1 C12 C11 C10 178.30(7) . . . . ?
O1 C12 C13 C14 -179.57(6) . . . . ?
C1 C2 C3 C4 104.27(6) . . . . ?
C1 C2 C3 C8 -77.88(6) . . . . ?
C1 C2 B2 B1 37.50(6) . . . . ?
C1 C2 B2 B3 -102.19(7) . . . . ?
C1 C2 B2 B7 -0.83(5) . . . . ?
C1 C2 B2 B10 -63.80(5) . . . . ?
C2 C3 C4 C5 178.98(7) . . . . ?
C2 C3 C8 C7 -178.78(7) . . . . ?
C3 C4 C5 C6 -0.15(9) . . . . ?
C3 C8 C7 C6 -0.19(9) . . . . ?
C4 C5 C6 C7 -0.96(9) . . . . ?
C5 C6 C7 C8 1.12(9) . . . . ?
C9 C10 C11 C12 1.09(8) . . . . ?
C9 C14 C13 C12 1.55(8) . . . . ?
C10 C11 C12 C13 -2.14(8) . . . . ?
C11 C12 C13 C14 0.83(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
