# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_4a_prime
_database_code_depnum_ccdc_archive 'CCDC 1895084'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H31 B11 N4 S, C4 H8 O'
_chemical_formula_sum            'C18 H39 B11 N4 O S'
_chemical_formula_weight         478.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.831(3)
_cell_length_b                   10.884(2)
_cell_length_c                   15.634(3)
_cell_angle_alpha                71.461(5)
_cell_angle_beta                 76.041(12)
_cell_angle_gamma                71.517(12)
_cell_volume                     1334.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    849
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.88

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7246
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.972
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            2691
_diffrn_reflns_av_unetI/netI     0.1449
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.411
_diffrn_measured_fraction_theta_full 0.421
_diffrn_reflns_Laue_measured_fraction_max 0.411
_diffrn_reflns_Laue_measured_fraction_full 0.421
_diffrn_reflns_point_group_measured_fraction_max 0.411
_diffrn_reflns_point_group_measured_fraction_full 0.421
_reflns_number_total             2161
_reflns_number_gt                1505
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²+0.6611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2161
_refine_ls_number_parameters     373
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.1882
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S7 S 0.3764(5) 1.0769(6) 0.08126(16) 0.0371(9) Uani 0.705(6) 1 d . . P A 1
B8' B 0.358(5) 1.083(7) 0.098(2) 0.0371(9) Uani 0.295(6) 1 d D . P A 2
H8' H 0.406605 1.139877 0.028458 0.045 Uiso 0.295(6) 1 calc R U P A 2
S7' S 0.260(4) 0.9624(17) 0.0804(10) 0.038(2) Uani 0.295(6) 1 d . . P A 2
B8 B 0.241(9) 0.969(3) 0.096(2) 0.038(2) Uani 0.705(6) 1 d D . P A 1
H8 H 0.227860 0.968977 0.026141 0.045 Uiso 0.705(6) 1 calc R U P A 1
N1 N 0.8151(9) 0.6436(4) 0.1774(2) 0.044(2) Uani 1 1 d . . . . .
N2 N 1.2398(12) 0.5851(5) -0.0099(3) 0.050(3) Uani 1 1 d . . . . .
N3 N 0.7067(8) 0.6514(4) 0.3419(2) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.8354(10) 0.6225(5) 0.5881(3) 0.049(3) Uani 1 1 d . . . . .
B1 B 0.1979(13) 0.9924(6) 0.2767(3) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.087(13) 1.030(6) 0.333(3) 0.052 Uiso 1 1 d . U . . .
B2 B 0.3298(12) 1.0964(6) 0.2098(3) 0.041(3) Uani 1 1 d D . . . .
H2 H 0.337(12) 1.201(5) 0.220(3) 0.049 Uiso 1 1 d . U . . .
B3 B 0.1614(13) 1.0826(6) 0.1646(4) 0.040(3) Uani 1 1 d D . . . .
H3 H 0.107(13) 1.173(6) 0.146(3) 0.048 Uiso 1 1 d . U . . .
B4 B 0.1453(13) 0.9140(6) 0.2097(3) 0.043(3) Uani 1 1 d D . . . .
H4 H 0.026151 0.889280 0.224739 0.052 Uiso 1 1 calc R U . A 1
B5 B 0.3021(13) 0.8231(6) 0.2796(3) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.262(13) 0.746(6) 0.350(3) 0.055 Uiso 1 1 d . U . . .
B6 B 0.4120(12) 0.9340(6) 0.2781(3) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.486(12) 0.919(5) 0.334(3) 0.050 Uiso 1 1 d . U . . .
B9 B 0.3335(12) 0.7996(6) 0.1672(3) 0.039(3) Uani 1 1 d D . . . .
H9 H 0.334(12) 0.703(5) 0.158(3) 0.046 Uiso 1 1 d . U . . .
B10 B 0.5001(11) 0.8117(5) 0.2146(3) 0.035(3) Uani 1 1 d D . . . .
H10 H 0.465(6) 0.832(8) 0.138(2) 0.042 Uiso 0.705(6) 1 d D U P A 1
H10' H 0.56(3) 0.882(8) 0.142(6) 0.042 Uiso 0.295(6) 1 d D U P A 2
B11 B 0.5173(12) 0.9852(5) 0.1688(4) 0.031(3) Uani 1 1 d D . . . .
H11 H 0.632(12) 1.022(5) 0.160(3) 0.038 Uiso 1 1 d . U . . .
B12 B 0.6518(12) 0.6642(5) 0.2479(3) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.584(13) 0.575(6) 0.265(3) 0.049 Uiso 1 1 d . U . . .
C1 C 0.8713(11) 0.7474(5) 0.1190(3) 0.043(3) Uani 1 1 d . . . . .
H1A H 0.809708 0.835908 0.120903 0.052 Uiso 1 1 calc R U . . .
C2 C 1.0101(11) 0.7330(4) 0.0581(3) 0.043(3) Uani 1 1 d . . . . .
H2A H 1.043179 0.810410 0.019929 0.051 Uiso 1 1 calc R U . . .
C3 C 1.1065(12) 0.6035(5) 0.0507(3) 0.040(3) Uani 1 1 d . . . . .
C4 C 1.0444(13) 0.4955(5) 0.1131(4) 0.042(3) Uani 1 1 d . . . . .
H4A H 1.102364 0.405626 0.113011 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9041(12) 0.5189(5) 0.1724(4) 0.045(3) Uani 1 1 d . . . . .
H5A H 0.867120 0.444140 0.212055 0.055 Uiso 1 1 calc R U . . .
C6 C 1.2981(14) 0.7030(6) -0.0704(3) 0.062(4) Uani 1 1 d . . . . .
H6A H 1.319110 0.751141 -0.032969 0.093 Uiso 1 1 calc R U . . .
H6B H 1.215624 0.763203 -0.107749 0.093 Uiso 1 1 calc R U . . .
H6C H 1.398093 0.672213 -0.110328 0.093 Uiso 1 1 calc R U . . .
C7 C 1.334(2) 0.4493(8) -0.0179(7) 0.084(6) Uani 1 1 d . . . . .
H7A H 1.263058 0.402478 -0.026550 0.126 Uiso 1 1 calc R U . . .
H7B H 1.381055 0.398944 0.037951 0.126 Uiso 1 1 calc R U . . .
H7C H 1.420937 0.456474 -0.070350 0.126 Uiso 1 1 calc R U . . .
C8 C 0.6774(9) 0.5542(5) 0.4178(3) 0.036(2) Uani 1 1 d . . . . .
H8A H 0.624367 0.492524 0.414815 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7215(11) 0.5415(5) 0.4989(3) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.699045 0.471044 0.550478 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7984(10) 0.6295(5) 0.5076(3) 0.039(3) Uani 1 1 d . . . . .
C11 C 0.8323(11) 0.7280(6) 0.4263(3) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.888160 0.789360 0.426749 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7859(11) 0.7353(5) 0.3483(3) 0.050(3) Uani 1 1 d . . . . .
H12A H 0.810067 0.802922 0.295198 0.060 Uiso 1 1 calc R U . . .
C13 C 0.9219(16) 0.7112(7) 0.5953(4) 0.062(4) Uani 1 1 d . . . . .
H13A H 1.021541 0.705929 0.550819 0.094 Uiso 1 1 calc R U . . .
H13B H 0.948732 0.683849 0.657105 0.094 Uiso 1 1 calc R U . . .
H13C H 0.853695 0.803590 0.582986 0.094 Uiso 1 1 calc R U . . .
C14 C 0.7909(13) 0.5232(6) 0.6720(3) 0.065(4) Uani 1 1 d . . . . .
H14A H 0.861258 0.433802 0.670044 0.098 Uiso 1 1 calc R U . . .
H14B H 0.678120 0.523440 0.676672 0.098 Uiso 1 1 calc R U . . .
H14C H 0.803606 0.546263 0.725078 0.098 Uiso 1 1 calc R U . . .
O1 O 0.620(2) 0.2977(8) 0.3878(5) 0.048(2) Uani 0.519(11) 1 d . U P B 1
C15 C 0.638(3) 0.2028(13) 0.4697(8) 0.048(2) Uani 0.519(11) 1 d . U P B 1
H15A H 0.531494 0.187398 0.502349 0.058 Uiso 0.519(11) 1 calc R U P B 1
H15B H 0.684184 0.232463 0.508892 0.058 Uiso 0.519(11) 1 calc R U P B 1
C16 C 0.757(4) 0.0676(13) 0.4460(8) 0.059(3) Uani 0.519(11) 1 d . U P B 1
H16A H 0.871817 0.062052 0.444709 0.071 Uiso 0.519(11) 1 calc R U P B 1
H16B H 0.729534 -0.013871 0.489353 0.071 Uiso 0.519(11) 1 calc R U P B 1
C17 C 0.719(4) 0.0903(17) 0.3479(12) 0.077(4) Uani 0.519(11) 1 d . U P B 1
H17A H 0.820269 0.068737 0.304841 0.093 Uiso 0.519(11) 1 calc R U P B 1
H17B H 0.649106 0.034245 0.349628 0.093 Uiso 0.519(11) 1 calc R U P B 1
C18 C 0.636(3) 0.2330(16) 0.3216(9) 0.047(3) Uani 0.519(11) 1 d . U P B 1
H18A H 0.697555 0.277007 0.264331 0.056 Uiso 0.519(11) 1 calc R U P B 1
H18B H 0.527785 0.242860 0.309328 0.056 Uiso 0.519(11) 1 calc R U P B 1
O1' O 0.737(2) 0.2717(10) 0.3798(6) 0.048(2) Uani 0.481(11) 1 d . U P B 2
C15' C 0.722(3) 0.1645(15) 0.4621(8) 0.048(2) Uani 0.481(11) 1 d . U P B 2
H15C H 0.829807 0.104133 0.473443 0.058 Uiso 0.481(11) 1 calc R U P B 2
H15D H 0.670511 0.201622 0.515471 0.058 Uiso 0.481(11) 1 calc R U P B 2
C16' C 0.626(4) 0.0948(15) 0.4477(8) 0.059(3) Uani 0.481(11) 1 d . U P B 2
H16C H 0.513553 0.122849 0.478374 0.071 Uiso 0.481(11) 1 calc R U P B 2
H16D H 0.668302 -0.002984 0.473034 0.071 Uiso 0.481(11) 1 calc R U P B 2
C17' C 0.630(5) 0.126(2) 0.3484(12) 0.077(4) Uani 0.481(11) 1 d . U P B 2
H17C H 0.519482 0.156731 0.332999 0.093 Uiso 0.481(11) 1 calc R U P B 2
H17D H 0.691066 0.046675 0.325047 0.093 Uiso 0.481(11) 1 calc R U P B 2
C18' C 0.713(3) 0.2346(17) 0.3107(10) 0.047(3) Uani 0.481(11) 1 d . U P B 2
H18C H 0.818712 0.202846 0.273873 0.056 Uiso 0.481(11) 1 calc R U P B 2
H18D H 0.647087 0.312426 0.270406 0.056 Uiso 0.481(11) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S7 B8 1.86(6) . ?
S7 B11 1.893(9) . ?
S7 B2 2.018(6) . ?
S7 B3 2.022(10) . ?
B8' B2 1.76(3) . ?
B8' B3 1.80(3) . ?
B8' B11 1.84(6) . ?
B8' S7' 1.90(6) . ?
B8' H8' 1.1200 . ?
S7' B9 1.89(2) . ?
S7' B3 2.005(14) . ?
S7' B4 2.015(13) . ?
B8 B3 1.76(2) . ?
B8 B4 1.78(2) . ?
B8 B9 1.87(5) . ?
B8 H8 1.1200 . ?
N1 C5 1.352(8) . ?
N1 C1 1.356(7) . ?
N1 B12 1.591(10) . ?
N2 C3 1.325(12) . ?
N2 C7 1.476(10) . ?
N2 C6 1.490(10) . ?
N3 C8 1.350(5) . ?
N3 C12 1.354(8) . ?
N3 B12 1.607(7) . ?
N4 C10 1.349(7) . ?
N4 C13 1.451(9) . ?
N4 C14 1.470(7) . ?
B1 B4 1.760(9) . ?
B1 B3 1.766(7) . ?
B1 B5 1.771(11) . ?
B1 B2 1.796(10) . ?
B1 B6 1.797(14) . ?
B1 H1 1.21(8) . ?
B2 B6 1.776(8) . ?
B2 B11 1.824(12) . ?
B2 B3 1.858(14) . ?
B2 H2 1.22(6) . ?
B3 B4 1.783(8) . ?
B3 H3 0.93(7) . ?
B4 B5 1.807(12) . ?
B4 B9 1.853(12) . ?
B4 H4 1.1200 . ?
B5 B6 1.764(11) . ?
B5 B10 1.786(13) . ?
B5 B9 1.799(8) . ?
B5 H5 1.21(5) . ?
B6 B11 1.747(9) . ?
B6 B10 1.781(9) . ?
B6 H6 1.15(8) . ?
B9 B10 1.855(12) . ?
B9 H9 1.10(6) . ?
B9 H10 1.26(3) . ?
B10 B12 1.757(10) . ?
B10 B11 1.836(7) . ?
B10 H10 1.25(3) . ?
B10 H10' 1.24(3) . ?
B11 H10' 1.25(3) . ?
B11 H11 1.17(9) . ?
B12 H12 1.22(7) . ?
C1 C2 1.358(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.422(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.434(9) . ?
C4 C5 1.362(12) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.368(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.392(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.417(6) . ?
C11 C12 1.349(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O1 C15 1.373(12) . ?
O1 C18 1.383(18) . ?
C15 C16 1.61(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.57(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.46(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O1' C18' 1.345(19) . ?
O1' C15' 1.448(14) . ?
C15' C16' 1.40(3) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.47(2) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' C18' 1.48(3) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?

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
B8 S7 B11 107(2) . . ?
B8 S7 B2 98.7(9) . . ?
B11 S7 B2 55.5(4) . . ?
B8 S7 B3 53.8(9) . . ?
B11 S7 B3 99.6(3) . . ?
B2 S7 B3 54.8(4) . . ?
B2 B8' B3 62.9(9) . . ?
B2 B8' B11 60.8(14) . . ?
B3 B8' B11 110(2) . . ?
B2 B8' S7' 116(2) . . ?
B3 B8' S7' 65.6(16) . . ?
B11 B8' S7' 109(4) . . ?
B2 B8' H8' 135.1 . . ?
B3 B8' H8' 135.9 . . ?
B11 B8' H8' 112.8 . . ?
S7' B8' H8' 107.8 . . ?
B9 S7' B8' 104(2) . . ?
B9 S7' B3 99.0(8) . . ?
B8' S7' B3 54.9(11) . . ?
B9 S7' B4 56.6(5) . . ?
B8' S7' B4 96.6(12) . . ?
B3 S7' B4 52.7(3) . . ?
B3 B8 B4 60.5(7) . . ?
B3 B8 S7 67.8(16) . . ?
B4 B8 S7 115(3) . . ?
B3 B8 B9 109(2) . . ?
B4 B8 B9 60.9(13) . . ?
S7 B8 B9 107(4) . . ?
B3 B8 H8 135.7 . . ?
B4 B8 H8 136.3 . . ?
S7 B8 H8 108.1 . . ?
B9 B8 H8 113.8 . . ?
C5 N1 C1 116.6(6) . . ?
C5 N1 B12 120.6(4) . . ?
C1 N1 B12 122.8(5) . . ?
C3 N2 C7 121.4(7) . . ?
C3 N2 C6 119.7(6) . . ?
C7 N2 C6 118.9(9) . . ?
C8 N3 C12 117.1(4) . . ?
C8 N3 B12 121.0(4) . . ?
C12 N3 B12 121.9(4) . . ?
C10 N4 C13 121.5(4) . . ?
C10 N4 C14 121.0(6) . . ?
C13 N4 C14 117.4(4) . . ?
B4 B1 B3 60.8(3) . . ?
B4 B1 B5 61.6(4) . . ?
B3 B1 B5 109.9(4) . . ?
B4 B1 B2 111.6(4) . . ?
B3 B1 B2 62.9(4) . . ?
B5 B1 B2 108.4(6) . . ?
B4 B1 B6 109.4(6) . . ?
B3 B1 B6 109.5(5) . . ?
B5 B1 B6 59.3(5) . . ?
B2 B1 B6 59.2(4) . . ?
B4 B1 H1 113(4) . . ?
B3 B1 H1 111(3) . . ?
B5 B1 H1 126(2) . . ?
B2 B1 H1 121(3) . . ?
B6 B1 H1 131(4) . . ?
B8' B2 B6 107(2) . . ?
B8' B2 B1 105.7(17) . . ?
B6 B2 B1 60.4(4) . . ?
B8' B2 B11 61.8(19) . . ?
B6 B2 B11 58.0(4) . . ?
B1 B2 B11 106.9(4) . . ?
B8' B2 B3 59.6(13) . . ?
B6 B2 B3 106.4(5) . . ?
B1 B2 B3 57.8(4) . . ?
B11 B2 B3 108.7(5) . . ?
B6 B2 S7 105.2(4) . . ?
B1 B2 S7 107.5(4) . . ?
B11 B2 S7 58.8(3) . . ?
B3 B2 S7 62.7(3) . . ?
B8' B2 H2 118(3) . . ?
B6 B2 H2 124(3) . . ?
B1 B2 H2 128(4) . . ?
B11 B2 H2 118(5) . . ?
B3 B2 H2 124(4) . . ?
S7 B2 H2 118(2) . . ?
B8 B3 B1 107.5(18) . . ?
B8 B3 B4 60.2(9) . . ?
B1 B3 B4 59.5(3) . . ?
B1 B3 B8' 105.3(18) . . ?
B4 B3 B8' 109(2) . . ?
B8 B3 B2 109(3) . . ?
B1 B3 B2 59.4(4) . . ?
B4 B3 B2 107.8(5) . . ?
B8' B3 B2 57.5(12) . . ?
B1 B3 S7' 109.8(9) . . ?
B4 B3 S7' 63.9(6) . . ?
B8' B3 S7' 59(2) . . ?
B2 B3 S7' 107.0(13) . . ?
B8 B3 S7 58(2) . . ?
B1 B3 S7 108.5(6) . . ?
B4 B3 S7 107.1(5) . . ?
B2 B3 S7 62.5(4) . . ?
B8 B3 H3 127(4) . . ?
B1 B3 H3 126(3) . . ?
B4 B3 H3 147(6) . . ?
B8' B3 H3 101(6) . . ?
B2 B3 H3 100(5) . . ?
S7' B3 H3 124(3) . . ?
S7 B3 H3 102(5) . . ?
B1 B4 B8 107.1(19) . . ?
B1 B4 B3 59.8(3) . . ?
B8 B4 B3 59.3(9) . . ?
B1 B4 B5 59.5(4) . . ?
B8 B4 B5 108(3) . . ?
B3 B4 B5 107.4(6) . . ?
B1 B4 B9 107.3(7) . . ?
B8 B4 B9 62.0(18) . . ?
B3 B4 B9 109.1(6) . . ?
B5 B4 B9 58.9(4) . . ?
B1 B4 S7' 109.6(10) . . ?
B3 B4 S7' 63.4(5) . . ?
B5 B4 S7' 106.0(12) . . ?
B9 B4 S7' 58.3(8) . . ?
B1 B4 H4 122.6 . . ?
B8 B4 H4 121.5 . . ?
B3 B4 H4 121.7 . . ?
B5 B4 H4 122.5 . . ?
B9 B4 H4 121.0 . . ?
B6 B5 B1 61.1(5) . . ?
B6 B5 B10 60.2(4) . . ?
B1 B5 B10 110.7(5) . . ?
B6 B5 B9 109.5(4) . . ?
B1 B5 B9 109.2(4) . . ?
B10 B5 B9 62.3(4) . . ?
B6 B5 B4 108.8(4) . . ?
B1 B5 B4 58.9(4) . . ?
B10 B5 B4 112.3(4) . . ?
B9 B5 B4 61.8(4) . . ?
B6 B5 H5 121(4) . . ?
B1 B5 H5 112(4) . . ?
B10 B5 H5 127(5) . . ?
B9 B5 H5 126(3) . . ?
B4 B5 H5 115(5) . . ?
B11 B6 B5 110.5(5) . . ?
B11 B6 B2 62.4(4) . . ?
B5 B6 B2 109.6(6) . . ?
B11 B6 B10 62.7(3) . . ?
B5 B6 B10 60.5(4) . . ?
B2 B6 B10 113.2(4) . . ?
B11 B6 B1 110.3(5) . . ?
B5 B6 B1 59.6(5) . . ?
B2 B6 B1 60.4(5) . . ?
B10 B6 B1 109.8(5) . . ?
B11 B6 H6 112(4) . . ?
B5 B6 H6 124(3) . . ?
B2 B6 H6 121(3) . . ?
B10 B6 H6 112(4) . . ?
B1 B6 H6 131(4) . . ?
B5 B9 B4 59.3(4) . . ?
B5 B9 B10 58.5(4) . . ?
B4 B9 B10 107.2(4) . . ?
B5 B9 B8 104.2(10) . . ?
B4 B9 B8 57.0(10) . . ?
B10 B9 B8 109(2) . . ?
B5 B9 S7' 111.8(6) . . ?
B4 B9 S7' 65.2(6) . . ?
B10 B9 S7' 109.4(11) . . ?
B5 B9 H9 121(2) . . ?
B4 B9 H9 122(5) . . ?
B10 B9 H9 120(5) . . ?
B8 B9 H9 125(4) . . ?
S7' B9 H9 121(3) . . ?
B5 B9 H10 98(2) . . ?
B4 B9 H10 123(4) . . ?
B10 B9 H10 42.0(14) . . ?
B8 B9 H10 86(4) . . ?
H9 B9 H10 115(6) . . ?
B12 B10 B6 124.3(4) . . ?
B12 B10 B5 117.7(4) . . ?
B6 B10 B5 59.3(4) . . ?
B12 B10 B11 128.5(6) . . ?
B6 B10 B11 57.7(3) . . ?
B5 B10 B11 105.5(5) . . ?
B12 B10 B9 117.8(4) . . ?
B6 B10 B9 106.2(6) . . ?
B5 B10 B9 59.2(4) . . ?
B11 B10 B9 107.4(4) . . ?
B12 B10 H10 115(4) . . ?
B6 B10 H10 121(4) . . ?
B5 B10 H10 99(2) . . ?
B11 B10 H10 83(3) . . ?
B9 B10 H10 42.5(15) . . ?
B12 B10 H10' 108(10) . . ?
B6 B10 H10' 100.3(18) . . ?
B5 B10 H10' 134(10) . . ?
B11 B10 H10' 42.7(15) . . ?
B9 B10 H10' 94(10) . . ?
B6 B11 B2 59.6(4) . . ?
B6 B11 B10 59.6(3) . . ?
B2 B11 B10 108.5(5) . . ?
B6 B11 B8' 104.6(11) . . ?
B2 B11 B8' 57.4(11) . . ?
B10 B11 B8' 109(2) . . ?
B6 B11 S7 111.9(6) . . ?
B2 B11 S7 65.7(4) . . ?
B10 B11 S7 108.3(5) . . ?
B6 B11 H10' 101.8(18) . . ?
B2 B11 H10' 137(10) . . ?
B10 B11 H10' 42.4(15) . . ?
B8' B11 H10' 97(10) . . ?
B6 B11 H11 119(3) . . ?
B2 B11 H11 114(4) . . ?
B10 B11 H11 127(4) . . ?
B8' B11 H11 121(3) . . ?
S7 B11 H11 118(3) . . ?
H10' B11 H11 110(10) . . ?
N1 B12 N3 105.0(6) . . ?
N1 B12 B10 116.3(3) . . ?
N3 B12 B10 112.9(5) . . ?
N1 B12 H12 113(4) . . ?
N3 B12 H12 105(3) . . ?
B10 B12 H12 104(4) . . ?
N1 C1 C2 124.2(5) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
N2 C3 C2 122.7(5) . . ?
N2 C3 C4 123.3(6) . . ?
C2 C3 C4 113.9(7) . . ?
C5 C4 C3 121.5(6) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 122.3(5) . . ?
N3 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
N4 C10 C9 122.1(4) . . ?
N4 C10 C11 122.6(5) . . ?
C9 C10 C11 115.3(4) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 N3 123.4(4) . . ?
C11 C12 H12A 118.3 . . ?
N3 C12 H12A 118.3 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 O1 C18 108.4(10) . . ?
O1 C15 C16 106.4(10) . . ?
O1 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O1 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.6 . . ?
C17 C16 C15 99.5(15) . . ?
C17 C16 H16A 111.9 . . ?
C15 C16 H16A 111.9 . . ?
C17 C16 H16B 111.9 . . ?
C15 C16 H16B 111.9 . . ?
H16A C16 H16B 109.6 . . ?
C18 C17 C16 103.9(14) . . ?
C18 C17 H17A 111.0 . . ?
C16 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
O1 C18 C17 113.0(14) . . ?
O1 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
O1 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18' O1' C15' 107.8(11) . . ?
C16' C15' O1' 106.2(14) . . ?
C16' C15' H15C 110.5 . . ?
O1' C15' H15C 110.5 . . ?
C16' C15' H15D 110.5 . . ?
O1' C15' H15D 110.5 . . ?
H15C C15' H15D 108.7 . . ?
C15' C16' C17' 107.7(17) . . ?
C15' C16' H16C 110.2 . . ?
C17' C16' H16C 110.2 . . ?
C15' C16' H16D 110.2 . . ?
C17' C16' H16D 110.2 . . ?
H16C C16' H16D 108.5 . . ?
C16' C17' C18' 103.6(19) . . ?
C16' C17' H17C 111.0 . . ?
C18' C17' H17C 111.0 . . ?
C16' C17' H17D 111.0 . . ?
C18' C17' H17D 111.0 . . ?
H17C C17' H17D 109.0 . . ?
O1' C18' C17' 109.2(13) . . ?
O1' C18' H18C 109.8 . . ?
C17' C18' H18C 109.8 . . ?
O1' C18' H18D 109.8 . . ?
C17' C18' H18D 109.8 . . ?
H18C C18' H18D 108.3 . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1895085'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H11 B10 S, C10 H11 N2'
_chemical_formula_sum            'C10 H22 B10 N2 S'
_chemical_formula_weight         310.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.2222(7)
_cell_length_b                   16.0093(12)
_cell_length_c                   6.8094(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.739(5)
_cell_angle_gamma                90
_cell_volume                     885.93(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2930
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.08

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.845
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            9319
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         25.967
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             905
_reflns_number_gt                779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+2.0491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         905
_refine_ls_number_parameters     74
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S4 S 0.4155(11) 0.500000 0.2397(7) 0.0228(9) Uani 0.34 2 d S TU P A 1
H4 H 0.702(4) 0.500000 0.184(15) 0.027 Uiso 0.34 2 d DS U P B 1
S4' S 0.713(4) 0.500000 0.041(5) 0.0323(14) Uani 0.16 2 d S T P A 2
H4' H 0.499(10) 0.500000 0.22(4) 0.039 Uiso 0.16 2 d DS U P C 2
B1 B 0.713(6) 0.500000 0.026(7) 0.0323(14) Uani 0.5 2 d DS T P A 3
H1 H 0.850700 0.499999 0.039188 0.039 Uiso 0.5 2 calc R U P A 3
B1' B 0.407(4) 0.500000 0.202(3) 0.0228(9) Uani 0.5 2 d S TU P A 3
H1' H 0.343467 0.499999 0.336085 0.027 Uiso 0.5 2 calc R U P A 3
B3 B 0.5940(3) 0.40731(14) -0.0523(4) 0.0222(5) Uani 1 1 d D . . . .
H3 H 0.654(3) 0.3511(15) -0.085(3) 0.027 Uiso 1 1 d . U . . .
B2 B 0.6001(3) 0.55609(15) 0.2021(4) 0.0250(6) Uani 1 1 d D . . . .
H2 H 0.660(3) 0.5974(15) 0.320(3) 0.030 Uiso 1 1 d . U . . .
N1 N 1.000000 0.58304(15) 0.500000 0.0279(6) Uani 1 2 d S T P . .
H5 H 1.000000 0.500000 0.500000 0.034 Uiso 1 4 d S U P . .
C3 C 1.000000 0.75425(19) 0.500000 0.0336(8) Uani 1 2 d S T P . .
H3A H 1.000000 0.813589 0.500001 0.040 Uiso 1 2 calc R U P . .
C2 C 0.9481(3) 0.71076(14) 0.6543(3) 0.0318(6) Uani 1 1 d . . . . .
H2A H 0.911809 0.739608 0.761607 0.038 Uiso 1 1 calc R U . . .
C1 C 0.9499(3) 0.62501(14) 0.6496(3) 0.0286(5) Uani 1 1 d . . . . .
H1A H 0.914545 0.594728 0.755421 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S4 B2 1.815(8) 6_565 ?
S4 B2 1.815(8) . ?
S4 B3 1.951(4) 2_655 ?
S4 B3 1.951(4) 5_665 ?
S4' B2 1.79(3) 6_565 ?
S4' B2 1.79(3) . ?
S4' B3 1.84(2) 6_565 ?
S4' B3 1.84(2) . ?
B1 B1' 1.71(6) 5_665 ?
B1 B3 1.81(3) 6_565 ?
B1 B3 1.81(3) . ?
B1 B2 1.86(4) 6_565 ?
B1 B2 1.86(4) . ?
B1 H1 1.1200 . ?
B1' B3 1.798(13) 2_655 ?
B1' B3 1.798(13) 5_665 ?
B1' B2 1.83(3) 6_565 ?
B1' B2 1.83(3) . ?
B1' H1' 1.1200 . ?
B3 B3 1.798(4) 2_655 ?
B3 B2 1.822(3) 6_565 ?
B3 B2 1.853(3) 5_665 ?
B3 H3 1.07(2) . ?
B2 B2 1.796(5) 6_565 ?
B2 H4 1.248(10) . ?
B2 H4' 1.250(10) . ?
B2 H2 1.10(2) . ?
N1 C1 1.337(2) . ?
N1 C1 1.337(2) 2_756 ?
N1 H5 1.329(2) . ?
C3 C2 1.381(3) 2_756 ?
C3 C2 1.381(3) . ?
C3 H3A 0.9500 . ?
C2 C1 1.373(3) . ?
C2 H2A 0.9500 . ?
C1 H1A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 S4 B2 59.3(3) 6_565 . ?
B2 S4 B3 58.84(19) 6_565 2_655 ?
B2 S4 B3 103.6(4) . 2_655 ?
B2 S4 B3 103.6(4) 6_565 5_665 ?
B2 S4 B3 58.84(19) . 5_665 ?
B3 S4 B3 99.0(3) 2_655 5_665 ?
B2 S4' B2 60.3(9) 6_565 . ?
B2 S4' B3 108.5(16) 6_565 6_565 ?
B2 S4' B3 60.3(7) . 6_565 ?
B2 S4' B3 60.3(7) 6_565 . ?
B2 S4' B3 108.5(16) . . ?
B3 S4' B3 107.7(18) 6_565 . ?
B1' B1 B3 61.3(16) 5_665 . ?
B3 B1 B3 110(3) 6_565 . ?
B3 B1 B2 107(2) 6_565 6_565 ?
B3 B1 B2 59.5(10) . 6_565 ?
B1' B1 B2 108(3) 5_665 . ?
B3 B1 B2 59.5(10) 6_565 . ?
B3 B1 B2 107(2) . . ?
B2 B1 B2 57.9(13) 6_565 . ?
B1' B1 H1 120.6 5_665 . ?
B3 B1 H1 121.1 6_565 . ?
B3 B1 H1 121.1 . . ?
B2 B1 H1 123.2 6_565 . ?
B2 B1 H1 123.2 . . ?
B3 B1' B3 111.2(12) 2_655 5_665 ?
B3 B1' B2 61.5(7) 2_655 6_565 ?
B3 B1' B2 109.6(15) 5_665 6_565 ?
B1 B1' B2 112.6(18) 5_665 . ?
B3 B1' B2 109.6(15) 2_655 . ?
B3 B1' B2 61.5(7) 5_665 . ?
B2 B1' B2 58.9(10) 6_565 . ?
B1 B1' H1' 117.8 5_665 . ?
B3 B1' H1' 120.0 2_655 . ?
B3 B1' H1' 120.0 5_665 . ?
B2 B1' H1' 120.7 6_565 . ?
B2 B1' H1' 120.7 . . ?
B1' B3 B1 56.4(16) 5_665 . ?
B3 B3 B1 110.0(13) 2_655 . ?
B3 B3 B2 61.58(14) 2_655 6_565 ?
B3 B3 S4' 108.0(9) 2_655 . ?
B2 B3 S4' 58.4(9) 6_565 . ?
B3 B3 B2 59.85(14) 2_655 5_665 ?
B2 B3 B2 108.55(15) 6_565 5_665 ?
B3 B3 S4 107.9(3) 2_655 5_665 ?
B2 B3 S4 111.70(17) 6_565 5_665 ?
B2 B3 S4 56.9(3) 5_665 5_665 ?
B1' B3 H3 122.8(15) 5_665 . ?
B3 B3 H3 122.4(12) 2_655 . ?
B1 B3 H3 120.3(18) . . ?
B2 B3 H3 121.4(12) 6_565 . ?
S4' B3 H3 120.8(16) . . ?
B2 B3 H3 122.7(12) 5_665 . ?
S4 B3 H3 118.7(12) 5_665 . ?
B2 B2 S4 60.34(16) 6_565 . ?
B2 B2 B3 108.75(10) 6_565 6_565 ?
S4 B2 B3 113.0(2) . 6_565 ?
B2 B2 B1' 60.5(5) 6_565 . ?
B3 B2 B1' 105.0(7) 6_565 . ?
B2 B2 B3 108.43(10) 6_565 5_665 ?
S4 B2 B3 64.24(18) . 5_665 ?
B3 B2 B3 58.57(14) 6_565 5_665 ?
B2 B2 B1 61.1(7) 6_565 . ?
B3 B2 B1 59.1(12) 6_565 . ?
B1' B2 B1 106.4(14) . . ?
B3 B2 B1 105.8(16) 5_665 . ?
B2 B2 H4 44.0(5) 6_565 . ?
S4 B2 H4 104.3(6) . . ?
B3 B2 H4 93(4) 6_565 . ?
B3 B2 H4 135(4) 5_665 . ?
S4' B2 H4' 98(6) . . ?
B2 B2 H4' 44.1(5) 6_565 . ?
B3 B2 H4' 115(10) 6_565 . ?
B3 B2 H4' 76(8) 5_665 . ?
S4' B2 H2 122.2(17) . . ?
B2 B2 H2 126.9(12) 6_565 . ?
S4 B2 H2 119.2(13) . . ?
B3 B2 H2 116.5(12) 6_565 . ?
B1' B2 H2 126.3(14) . . ?
B3 B2 H2 117.9(13) 5_665 . ?
B1 B2 H2 123(2) . . ?
H4 B2 H2 106(4) . . ?
H4' B2 H2 125(10) . . ?
C1 N1 C1 119.6(3) . 2_756 ?
C1 N1 H5 120.18(13) . . ?
C1 N1 H5 120.18(13) 2_756 . ?
C2 C3 C2 119.4(3) 2_756 . ?
C2 C3 H3A 120.3 2_756 . ?
C2 C3 H3A 120.3 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.057



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

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1895089'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H37 B11 N4 O S'
_chemical_formula_sum            'C17 H37 B11 N4 O S'
_chemical_formula_weight         464.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.4015(5)
_cell_length_b                   11.3344(7)
_cell_length_c                   15.3636(9)
_cell_angle_alpha                72.113(2)
_cell_angle_beta                 78.085(2)
_cell_angle_gamma                68.708(2)
_cell_volume                     1289.81(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    55773
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.291
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.941
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            55773
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.617
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5940
_reflns_number_gt                4914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+0.6924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5940
_refine_ls_number_parameters     364
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S7 S 0.4739(2) 1.07607(15) 0.08132(11) 0.0255(3) Uani 0.642(2) 1 d . U P A 1
B11' B 0.462(2) 1.0937(17) 0.0928(12) 0.0294(15) Uani 0.358(2) 1 d . U P A 2
H11' H 0.4268 1.1491 0.0215 0.035 Uiso 0.358(2) 1 calc R U P A 2
S7' S 0.6933(7) 0.9747(6) 0.0915(3) 0.0293(7) Uani 0.358(2) 1 d . U P A 2
N1 N 0.29533(15) 0.65480(12) 0.34094(8) 0.0216(3) Uani 1 1 d . U . . .
N3 N 0.34610(16) 0.64197(12) 0.17432(8) 0.0226(3) Uani 1 1 d . U . . .
N2 N -0.02783(18) 0.62298(14) 0.58705(9) 0.0310(3) Uani 1 1 d . U . . .
O1 O 0.6601(2) 0.30812(14) 0.33308(12) 0.0630(5) Uani 1 1 d . U . . .
N4 N 0.1876(2) 0.55776(17) -0.03366(11) 0.0402(4) Uani 1 1 d . U . . .
C17 C 0.34428(19) 0.55651(14) 0.41618(10) 0.0236(3) Uani 1 1 d . U . . .
H17 H 0.4555 0.4939 0.4122 0.028 Uiso 1 1 calc R U . . .
C15 C 0.07472(19) 0.63182(15) 0.50699(10) 0.0237(3) Uani 1 1 d . U . . .
C16 C 0.2421(2) 0.54239(15) 0.49780(11) 0.0264(3) Uani 1 1 d . U . . .
H16 H 0.2840 0.4718 0.5488 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2351(2) 0.58413(16) 0.03497(11) 0.0279(3) Uani 1 1 d . U . . .
C20 C 0.3862(2) 0.51721(15) 0.16855(11) 0.0267(3) Uani 1 1 d . U . . .
H20 H 0.4538 0.4484 0.2126 0.032 Uiso 1 1 calc R U . . .
C13 C 0.13475(19) 0.73953(16) 0.34822(11) 0.0284(3) Uani 1 1 d . U . . .
H13 H 0.0973 0.8092 0.2959 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3345(2) 0.48542(16) 0.10264(12) 0.0298(3) Uani 1 1 d . U . . .
H21 H 0.3656 0.3962 0.1023 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0231(2) 0.73090(16) 0.42632(11) 0.0284(3) Uani 1 1 d . U . . .
H14 H -0.0900 0.7918 0.4265 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2462(2) 0.73677(15) 0.11192(11) 0.0276(3) Uani 1 1 d . U . . .
H24 H 0.2138 0.8247 0.1156 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7369(2) 0.20410(17) 0.37987(12) 0.0318(4) Uani 1 1 d . U . . .
C23 C 0.1890(2) 0.71344(16) 0.04387(11) 0.0306(4) Uani 1 1 d . U . . .
H23 H 0.1180 0.7842 0.0023 0.037 Uiso 1 1 calc R U . . .
B9 B 0.4637(2) 0.81954(16) 0.21566(11) 0.0214(3) Uani 1 1 d . U . . .
C19 C 0.0337(3) 0.5233(2) 0.66998(12) 0.0400(4) Uani 1 1 d . U . . .
H19A H -0.0577 0.5317 0.7212 0.060 Uiso 1 1 calc R U . . .
H19B H 0.1338 0.5352 0.6851 0.060 Uiso 1 1 calc R U . . .
H19C H 0.0664 0.4362 0.6594 0.060 Uiso 1 1 calc R U . . .
C18 C -0.2015(2) 0.7133(2) 0.59386(14) 0.0417(4) Uani 1 1 d . U . . .
H18A H -0.2559 0.6920 0.6569 0.063 Uiso 1 1 calc R U . . .
H18B H -0.2679 0.7060 0.5514 0.063 Uiso 1 1 calc R U . . .
H18C H -0.1979 0.8030 0.5778 0.063 Uiso 1 1 calc R U . . .
B4 B 0.3710(2) 0.94602(17) 0.27611(12) 0.0239(3) Uani 1 1 d . U . . .
B10 B 0.6925(2) 0.81623(17) 0.18078(12) 0.0249(3) Uani 1 1 d . U . . .
B3 B 0.3697(2) 1.10173(17) 0.20683(13) 0.0267(4) Uani 1 1 d . U . . .
B8 B 0.3291(2) 0.98604(17) 0.16187(12) 0.0250(3) Uani 1 1 d . U . . .
B1 B 0.5273(2) 1.01404(18) 0.28350(12) 0.0276(4) Uani 1 1 d . U . . .
B5 B 0.5870(2) 0.84295(17) 0.28843(12) 0.0246(3) Uani 1 1 d . U . . .
B6 B 0.7227(2) 0.93562(19) 0.22504(13) 0.0282(4) Uani 1 1 d . U . . .
C29 C 0.9078(3) 0.1232(2) 0.34588(18) 0.0553(6) Uani 1 1 d . U . . .
H29A H 0.9421 0.1690 0.2835 0.083 Uiso 1 1 calc R U . . .
H29B H 0.9015 0.0389 0.3451 0.083 Uiso 1 1 calc R U . . .
H29C H 0.9926 0.1083 0.3866 0.083 Uiso 1 1 calc R U . . .
B2 B 0.5936(3) 1.09796(19) 0.17346(14) 0.0309(4) Uani 1 1 d . U . . .
C26 C 0.0989(3) 0.6609(3) -0.10726(14) 0.0588(6) Uani 1 1 d . U . . .
H26A H 0.0757 0.6220 -0.1501 0.088 Uiso 1 1 calc R U . . .
H26B H 0.1710 0.7157 -0.1401 0.088 Uiso 1 1 calc R U . . .
H26C H -0.0098 0.7148 -0.0813 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2459(3) 0.4250(3) -0.04541(18) 0.0599(7) Uani 1 1 d . U . . .
H25A H 0.1983 0.4251 -0.0986 0.090 Uiso 1 1 calc R U . . .
H25B H 0.2069 0.3671 0.0100 0.090 Uiso 1 1 calc R U . . .
H25C H 0.3717 0.3936 -0.0555 0.090 Uiso 1 1 calc R U . . .
C28 C 0.6641(3) 0.1510(3) 0.47341(15) 0.0665(7) Uani 1 1 d . U . . .
H28A H 0.5520 0.2132 0.4878 0.100 Uiso 1 1 calc R U . . .
H28B H 0.7418 0.1369 0.5179 0.100 Uiso 1 1 calc R U . . .
H28C H 0.6501 0.0675 0.4767 0.100 Uiso 1 1 calc R U . . .
B12 B 0.4241(2) 0.67205(16) 0.24872(11) 0.0221(3) Uani 1 1 d . U . . .
B11 B 0.7080(19) 0.9722(15) 0.1076(8) 0.0294(15) Uani 0.642(2) 1 d . U P A 1
H12 H 0.544(2) 0.5884(16) 0.2648(11) 0.022(4) Uiso 1 1 d . . . . .
H10 H 0.800(3) 0.7265(19) 0.1759(13) 0.036(5) Uiso 1 1 d . . . . .
H8 H 0.196(2) 1.0156(19) 0.1414(13) 0.035(5) Uiso 1 1 d . . . . .
H6 H 0.849(3) 0.923(2) 0.2406(15) 0.047(6) Uiso 1 1 d . . . . .
H3 H 0.269(2) 1.1939(19) 0.2096(13) 0.036(5) Uiso 1 1 d . . . . .
H4 H 0.263(2) 0.9395(18) 0.3308(13) 0.031(5) Uiso 1 1 d . . . . .
H5 H 0.628(2) 0.7684(19) 0.3534(13) 0.036(5) Uiso 1 1 d . . . . .
H1 H 0.523(3) 1.0514(19) 0.3440(14) 0.041(5) Uiso 1 1 d . . . . .
H2 H 0.627(3) 1.187(2) 0.1572(14) 0.042(5) Uiso 1 1 d . . . . .
H11 H 0.804(4) 0.996(3) 0.048(2) 0.037(8) Uiso 0.642(2) 1 d . . P A 1
H9 H 0.550(4) 0.834(3) 0.142(2) 0.089(9) 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
S7 B8 1.886(3) . ?
S7 B11 1.942(15) . ?
S7 B3 2.008(2) . ?
S7 B2 2.015(3) . ?
B11' B3 1.779(16) . ?
B11' B2 1.848(18) . ?
B11' B8 1.885(18) . ?
B11' S7' 1.924(19) . ?
B11' H11' 1.1200 . ?
S7' B10 1.897(6) . ?
S7' B2 2.008(6) . ?
S7' B6 2.009(4) . ?
N1 C13 1.3482(19) . ?
N1 C17 1.3487(18) . ?
N1 B12 1.602(2) . ?
N3 C24 1.3502(19) . ?
N3 C20 1.356(2) . ?
N3 B12 1.601(2) . ?
N2 C15 1.347(2) . ?
N2 C18 1.451(2) . ?
N2 C19 1.460(2) . ?
O1 C27 1.201(2) . ?
N4 C22 1.347(2) . ?
N4 C26 1.450(3) . ?
N4 C25 1.461(3) . ?
C17 C16 1.366(2) . ?
C17 H17 0.9500 . ?
C15 C16 1.413(2) . ?
C15 C14 1.414(2) . ?
C16 H16 0.9500 . ?
C22 C21 1.413(2) . ?
C22 C23 1.416(2) . ?
C20 C21 1.365(2) . ?
C20 H20 0.9500 . ?
C13 C14 1.364(2) . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C14 H14 0.9500 . ?
C24 C23 1.365(2) . ?
C24 H24 0.9500 . ?
C27 C28 1.475(3) . ?
C27 C29 1.484(3) . ?
C23 H23 0.9500 . ?
B9 B12 1.725(2) . ?
B9 B4 1.798(2) . ?
B9 B5 1.803(2) . ?
B9 B8 1.844(2) . ?
B9 B10 1.875(2) . ?
B9 H9 1.21(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B4 B8 1.749(2) . ?
B4 B3 1.756(3) . ?
B4 B5 1.777(2) . ?
B4 B1 1.784(3) . ?
B4 H4 1.109(19) . ?
B10 B5 1.766(2) . ?
B10 B6 1.801(3) . ?
B10 B11 1.814(15) . ?
B10 H10 1.10(2) . ?
B10 H9 1.37(3) . ?
B3 B1 1.760(3) . ?
B3 B8 1.814(3) . ?
B3 B2 1.833(3) . ?
B3 H3 1.086(19) . ?
B8 H8 1.130(19) . ?
B1 B2 1.755(3) . ?
B1 B6 1.764(3) . ?
B1 B5 1.799(3) . ?
B1 H1 1.12(2) . ?
B5 B6 1.771(3) . ?
B5 H5 1.115(19) . ?
B6 B11 1.744(11) . ?
B6 B2 1.789(3) . ?
B6 H6 1.08(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B2 B11 1.863(15) . ?
B2 H2 1.09(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B12 H12 1.111(17) . ?
B11 H11 1.12(3) . ?

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
B8 S7 B11 107.0(5) . . ?
B8 S7 B3 55.43(9) . . ?
B11 S7 B3 99.7(4) . . ?
B8 S7 B2 99.92(11) . . ?
B11 S7 B2 56.1(4) . . ?
B3 S7 B2 54.20(9) . . ?
B3 B11' B2 60.7(6) . . ?
B3 B11' B8 59.3(6) . . ?
B2 B11' B8 106.3(9) . . ?
B3 B11' S7' 111.1(10) . . ?
B2 B11' S7' 64.3(7) . . ?
B8 B11' S7' 103.7(9) . . ?
B3 B11' H11' 136.5 . . ?
B2 B11' H11' 136.6 . . ?
B8 B11' H11' 116.0 . . ?
S7' B11' H11' 111.7 . . ?
B10 S7' B11' 107.7(7) . . ?
B10 S7' B2 98.8(2) . . ?
B11' S7' B2 56.0(6) . . ?
B10 S7' B6 54.82(14) . . ?
B11' S7' B6 98.7(7) . . ?
B2 S7' B6 52.89(14) . . ?
C13 N1 C17 116.67(13) . . ?
C13 N1 B12 121.87(12) . . ?
C17 N1 B12 121.44(12) . . ?
C24 N3 C20 116.55(14) . . ?
C24 N3 B12 123.06(12) . . ?
C20 N3 B12 120.31(12) . . ?
C15 N2 C18 121.12(15) . . ?
C15 N2 C19 120.84(14) . . ?
C18 N2 C19 118.03(14) . . ?
C22 N4 C26 121.88(17) . . ?
C22 N4 C25 121.30(18) . . ?
C26 N4 C25 116.17(18) . . ?
N1 C17 C16 123.38(14) . . ?
N1 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N2 C15 C16 122.21(14) . . ?
N2 C15 C14 122.59(14) . . ?
C16 C15 C14 115.20(14) . . ?
C17 C16 C15 120.59(14) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N4 C22 C21 122.56(16) . . ?
N4 C22 C23 122.06(16) . . ?
C21 C22 C23 115.38(15) . . ?
N3 C20 C21 123.39(15) . . ?
N3 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
N1 C13 C14 123.76(14) . . ?
N1 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C20 C21 C22 120.56(15) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C13 C14 C15 120.32(14) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N3 C24 C23 123.75(15) . . ?
N3 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
O1 C27 C28 121.15(19) . . ?
O1 C27 C29 121.58(18) . . ?
C28 C27 C29 117.27(19) . . ?
C24 C23 C22 120.28(15) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
B12 B9 B4 124.68(12) . . ?
B12 B9 B5 116.37(12) . . ?
B4 B9 B5 59.15(9) . . ?
B12 B9 B8 130.89(12) . . ?
B4 B9 B8 57.39(9) . . ?
B5 B9 B8 104.82(12) . . ?
B12 B9 B10 117.70(12) . . ?
B4 B9 B10 104.24(12) . . ?
B5 B9 B10 57.35(9) . . ?
B8 B9 B10 106.34(11) . . ?
B12 B9 H9 112.3(14) . . ?
B4 B9 H9 122.7(14) . . ?
B5 B9 H9 101.9(14) . . ?
B8 B9 H9 82.3(14) . . ?
B10 B9 H9 46.8(14) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B8 B4 B3 62.33(10) . . ?
B8 B4 B5 110.09(12) . . ?
B3 B4 B5 109.27(13) . . ?
B8 B4 B1 110.21(13) . . ?
B3 B4 B1 59.62(10) . . ?
B5 B4 B1 60.69(10) . . ?
B8 B4 B9 62.64(10) . . ?
B3 B4 B9 113.30(12) . . ?
B5 B4 B9 60.57(9) . . ?
B1 B4 B9 111.14(12) . . ?
B8 B4 H4 117.8(10) . . ?
B3 B4 H4 118.2(10) . . ?
B5 B4 H4 123.6(10) . . ?
B1 B4 H4 121.7(10) . . ?
B9 B4 H4 119.1(10) . . ?
B5 B10 B6 59.51(10) . . ?
B5 B10 B11 107.3(5) . . ?
B6 B10 B11 57.7(4) . . ?
B5 B10 B9 59.27(9) . . ?
B6 B10 B9 107.66(12) . . ?
B11 B10 B9 112.1(5) . . ?
B5 B10 S7' 112.2(2) . . ?
B6 B10 S7' 65.75(16) . . ?
B9 B10 S7' 108.16(19) . . ?
B5 B10 H10 121.2(10) . . ?
B6 B10 H10 119.4(10) . . ?
B11 B10 H10 119.0(11) . . ?
B9 B10 H10 123.2(10) . . ?
S7' B10 H10 118.8(10) . . ?
B5 B10 H9 97.2(12) . . ?
B6 B10 H9 124.8(12) . . ?
B11 B10 H9 90.5(13) . . ?
B9 B10 H9 39.9(12) . . ?
S7' B10 H9 83.1(12) . . ?
H10 B10 H9 115.4(16) . . ?
B4 B3 B1 60.97(10) . . ?
B4 B3 B11' 110.7(6) . . ?
B1 B3 B11' 109.9(6) . . ?
B4 B3 B8 58.65(10) . . ?
B1 B3 B8 108.35(12) . . ?
B11' B3 B8 63.3(6) . . ?
B4 B3 B2 107.71(12) . . ?
B1 B3 B2 58.45(10) . . ?
B11' B3 B2 61.5(6) . . ?
B8 B3 B2 110.03(12) . . ?
B4 B3 S7 105.69(11) . . ?
B1 B3 S7 108.30(12) . . ?
B8 B3 S7 58.88(9) . . ?
B2 B3 S7 63.10(10) . . ?
B4 B3 H3 126.3(10) . . ?
B1 B3 H3 126.2(10) . . ?
B11' B3 H3 112.9(12) . . ?
B8 B3 H3 119.1(10) . . ?
B2 B3 H3 119.8(10) . . ?
S7 B3 H3 116.8(10) . . ?
B4 B8 B3 59.02(10) . . ?
B4 B8 B9 59.97(9) . . ?
B3 B8 B9 108.49(12) . . ?
B4 B8 B11' 106.2(6) . . ?
B3 B8 B11' 57.4(5) . . ?
B9 B8 B11' 112.2(6) . . ?
B4 B8 S7 111.38(12) . . ?
B3 B8 S7 65.69(9) . . ?
B9 B8 S7 108.30(11) . . ?
B4 B8 H8 123.0(10) . . ?
B3 B8 H8 115.8(10) . . ?
B9 B8 H8 126.9(10) . . ?
B11' B8 H8 115.6(11) . . ?
S7 B8 H8 115.6(10) . . ?
B2 B1 B3 62.84(11) . . ?
B2 B1 B6 61.10(11) . . ?
B3 B1 B6 110.46(13) . . ?
B2 B1 B4 109.96(13) . . ?
B3 B1 B4 59.41(10) . . ?
B6 B1 B4 107.67(12) . . ?
B2 B1 B5 109.41(13) . . ?
B3 B1 B5 108.11(12) . . ?
B6 B1 B5 59.58(10) . . ?
B4 B1 B5 59.47(10) . . ?
B2 B1 H1 118.6(10) . . ?
B3 B1 H1 118.9(10) . . ?
B6 B1 H1 122.2(10) . . ?
B4 B1 H1 122.0(10) . . ?
B5 B1 H1 123.5(10) . . ?
B10 B5 B6 61.22(10) . . ?
B10 B5 B4 109.83(12) . . ?
B6 B5 B4 107.69(12) . . ?
B10 B5 B1 109.25(12) . . ?
B6 B5 B1 59.23(10) . . ?
B4 B5 B1 59.84(10) . . ?
B10 B5 B9 63.38(10) . . ?
B6 B5 B9 112.31(12) . . ?
B4 B5 B9 60.28(9) . . ?
B1 B5 B9 110.20(12) . . ?
B10 B5 H5 120.4(10) . . ?
B6 B5 H5 118.5(10) . . ?
B4 B5 H5 123.1(10) . . ?
B1 B5 H5 119.4(10) . . ?
B9 B5 H5 121.5(10) . . ?
B11 B6 B1 111.5(5) . . ?
B11 B6 B5 110.3(5) . . ?
B1 B6 B5 61.19(10) . . ?
B11 B6 B2 63.7(5) . . ?
B1 B6 B2 59.19(11) . . ?
B5 B6 B2 109.18(13) . . ?
B11 B6 B10 61.5(5) . . ?
B1 B6 B10 109.25(13) . . ?
B5 B6 B10 59.27(10) . . ?
B2 B6 B10 111.35(13) . . ?
B1 B6 S7' 109.4(2) . . ?
B5 B6 S7' 107.05(19) . . ?
B2 B6 S7' 63.52(19) . . ?
B10 B6 S7' 59.43(18) . . ?
B11 B6 H6 113.3(13) . . ?
B1 B6 H6 124.5(12) . . ?
B5 B6 H6 126.2(11) . . ?
B2 B6 H6 117.5(11) . . ?
B10 B6 H6 120.1(12) . . ?
S7' B6 H6 116.5(12) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
B1 B2 B6 59.70(11) . . ?
B1 B2 B3 58.71(10) . . ?
B6 B2 B3 106.14(13) . . ?
B1 B2 B11' 107.0(6) . . ?
B6 B2 B11' 110.3(5) . . ?
B3 B2 B11' 57.8(5) . . ?
B1 B2 B11 106.5(5) . . ?
B6 B2 B11 57.0(4) . . ?
B3 B2 B11 109.5(5) . . ?
B1 B2 S7' 109.79(19) . . ?
B6 B2 S7' 63.58(16) . . ?
B3 B2 S7' 105.33(19) . . ?
B11' B2 S7' 59.7(5) . . ?
B1 B2 S7 108.19(12) . . ?
B6 B2 S7 104.85(12) . . ?
B3 B2 S7 62.70(10) . . ?
B11 B2 S7 59.9(4) . . ?
B1 B2 H2 125.8(11) . . ?
B6 B2 H2 126.6(11) . . ?
B3 B2 H2 120.8(11) . . ?
B11' B2 H2 115.4(12) . . ?
B11 B2 H2 120.2(12) . . ?
S7' B2 H2 120.0(11) . . ?
S7 B2 H2 117.9(11) . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 B12 N1 105.35(12) . . ?
N3 B12 B9 115.52(12) . . ?
N1 B12 B9 113.87(12) . . ?
N3 B12 H12 105.6(9) . . ?
N1 B12 H12 104.3(9) . . ?
B9 B12 H12 111.3(9) . . ?
B6 B11 B10 60.8(4) . . ?
B6 B11 B2 59.4(4) . . ?
B10 B11 B2 107.4(7) . . ?
B6 B11 S7 109.8(8) . . ?
B10 B11 S7 104.7(8) . . ?
B2 B11 S7 63.9(5) . . ?
B6 B11 H11 128.7(19) . . ?
B10 B11 H11 131(2) . . ?
B2 B11 H11 117.1(19) . . ?
S7 B11 H11 111.7(18) . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4



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

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1895087'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H22 B10 N2 S'
_chemical_formula_sum            'C7 H22 B10 N2 S'
_chemical_formula_weight         274.42

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7985(5)
_cell_length_b                   12.6301(6)
_cell_length_c                   14.4822(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.517(2)
_cell_angle_gamma                90
_cell_volume                     1576.94(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29752
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.927
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            29752
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3630
_reflns_number_gt                3024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+0.9520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3630
_refine_ls_number_parameters     250
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S7 S 0.40143(10) 0.15591(7) 0.80968(6) 0.0228(2) Uani 0.765(2) 1 d . U P A 1
N1 N 0.21733(19) 0.53964(12) 0.53626(12) 0.0248(3) Uani 1 1 d . U . . .
B1 B 0.1622(2) 0.33715(16) 0.79755(14) 0.0197(4) Uani 1 1 d . U . . .
S7' S 0.1640(12) 0.1956(10) 0.6312(5) 0.0192(11) Uani 0.235(2) 1 d . U P A 2
C3 C 0.17493(19) 0.71738(14) 0.57249(12) 0.0207(4) Uani 1 1 d . U . . .
H3 H 0.1347 0.7676 0.6102 0.025 Uiso 1 1 calc R U . . .
B3 B 0.3575(2) 0.30582(16) 0.84682(14) 0.0191(4) Uani 1 1 d D U . . .
B2 B 0.1987(2) 0.20700(16) 0.84195(14) 0.0209(4) Uani 1 1 d D U . . .
N2 N 0.26590(17) 0.85538(11) 0.48217(11) 0.0209(3) Uani 1 1 d . U . . .
C2 C 0.1615(2) 0.61260(14) 0.58860(13) 0.0229(4) Uani 1 1 d . U . . .
H2 H 0.1117 0.5901 0.6377 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3049(2) 0.67281(13) 0.44517(12) 0.0202(4) Uani 1 1 d . U . . .
H5 H 0.3540 0.6920 0.3948 0.024 Uiso 1 1 calc R U . . .
B5 B 0.1364(2) 0.33255(15) 0.67122(13) 0.0187(4) Uani 1 1 d . U . . .
B4 B 0.3141(2) 0.37823(15) 0.74125(13) 0.0180(4) Uani 1 1 d . U . . .
C4 C 0.24915(17) 0.75278(12) 0.49929(10) 0.0142(3) Uani 1 1 d . U . . .
B6 B 0.0676(2) 0.22677(16) 0.73535(14) 0.0223(4) Uani 1 1 d . U . . .
C6 C 0.2877(2) 0.56871(14) 0.46569(13) 0.0230(4) Uani 1 1 d . U . . .
H6 H 0.3260 0.5158 0.4297 0.028 Uiso 1 1 calc R U . . .
B8 B 0.1975(2) 0.11770(16) 0.74241(15) 0.0242(4) Uani 1 1 d D U . . .
B9' B 0.3759(9) 0.1692(6) 0.8157(7) 0.028(3) Uani 0.235(2) 1 d D U P A 2
B9 B 0.1465(19) 0.1906(16) 0.6365(9) 0.030(3) Uani 0.765(2) 1 d D U P A 1
C7 C 0.2173(2) 0.93695(15) 0.54173(16) 0.0320(5) Uani 1 1 d . U . . .
H7A H 0.2257 1.0067 0.5136 0.048 Uiso 1 1 calc R U . . .
H7B H 0.2841 0.9345 0.6045 0.048 Uiso 1 1 calc R U . . .
H7C H 0.1094 0.9243 0.5470 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3451(2) 0.89080(15) 0.40847(14) 0.0276(4) Uani 1 1 d . U . . .
H8A H 0.3444 0.9683 0.4060 0.041 Uiso 1 1 calc R U . . .
H8B H 0.2918 0.8624 0.3476 0.041 Uiso 1 1 calc R U . . .
H8C H 0.4526 0.8654 0.4223 0.041 Uiso 1 1 calc R U . . .
B11 B 0.4557(2) 0.27901(17) 0.74865(14) 0.0205(4) Uani 1 1 d D U . . .
B10 B 0.3180(2) 0.29682(15) 0.64181(13) 0.0183(4) Uani 1 1 d D U . . .
H1 H 0.208(3) 0.472(2) 0.5493(18) 0.048(7) Uiso 1 1 d . . . . .
H1'' H 0.097(3) 0.3912(18) 0.8333(16) 0.036(6) Uiso 1 1 d . . . . .
H3' H 0.415(3) 0.333(2) 0.9141(18) 0.044(7) Uiso 1 1 d . . . . .
H2' H 0.177(3) 0.1799(18) 0.9057(18) 0.037(6) Uiso 1 1 d . . . . .
H5' H 0.053(2) 0.3874(16) 0.6274(15) 0.026(5) Uiso 1 1 d . . . . .
H4' H 0.354(2) 0.4594(17) 0.7381(15) 0.027(5) Uiso 1 1 d . . . . .
H6' H -0.057(3) 0.2117(18) 0.7276(16) 0.033(6) Uiso 1 1 d . . . . .
H7' H 0.166(3) 0.041(2) 0.7490(17) 0.038(6) Uiso 1 1 d . . . . .
H9 H 0.091(3) 0.168(2) 0.5625(13) 0.068(9) Uiso 1 1 d D . . . .
H9A H 0.309(3) 0.199(2) 0.6421(19) 0.053(8) Uiso 1 1 d . . . . .
H10' H 0.342(3) 0.3278(18) 0.5769(17) 0.036(6) Uiso 1 1 d . . . . .
H11' H 0.573(3) 0.2954(19) 0.7633(17) 0.037(6) 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
S7 B11 1.896(2) . ?
S7 B8 1.924(2) . ?
S7 B3 2.026(2) . ?
S7 B2 2.037(2) . ?
N1 C2 1.347(2) . ?
N1 C6 1.347(2) . ?
N1 H1 0.88(3) . ?
B1 B3 1.769(3) . ?
B1 B2 1.771(3) . ?
B1 B6 1.774(3) . ?
B1 B4 1.776(3) . ?
B1 B5 1.799(3) . ?
B1 H1'' 1.09(2) . ?
S7' B10 1.847(12) . ?
S7' B5 1.856(13) . ?
S7' B8 1.860(8) . ?
S7' B6 1.914(11) . ?
S7' H9 1.13(2) . ?
S7' H9A 1.25(3) . ?
C3 C2 1.353(3) . ?
C3 C4 1.424(2) . ?
C3 H3 0.9500 . ?
B3 B4 1.757(3) . ?
B3 B9' 1.798(8) . ?
B3 B11 1.836(3) . ?
B3 B2 1.865(3) . ?
B3 H3' 1.06(3) . ?
B2 B9' 1.743(8) . ?
B2 B6 1.751(3) . ?
B2 B8 1.829(3) . ?
B2 H2' 1.04(2) . ?
N2 C4 1.333(2) . ?
N2 C8 1.457(2) . ?
N2 C7 1.461(2) . ?
C2 H2 0.9500 . ?
C5 C6 1.363(2) . ?
C5 C4 1.424(2) . ?
C5 H5 0.9500 . ?
B5 B4 1.781(3) . ?
B5 B10 1.792(3) . ?
B5 B6 1.799(3) . ?
B5 B9 1.87(2) . ?
B5 H5' 1.11(2) . ?
B4 B11 1.755(3) . ?
B4 B10 1.775(3) . ?
B4 H4' 1.09(2) . ?
B6 B9 1.771(18) . ?
B6 B8 1.780(3) . ?
B6 H6' 1.10(2) . ?
C6 H6 0.9500 . ?
B8 B9 1.769(13) . ?
B8 B9' 1.830(8) . ?
B8 H7' 1.02(2) . ?
B9' B11 1.906(8) . ?
B9 B10 2.009(18) . ?
B9 H9 1.123(10) . ?
B9 H9A 1.42(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
B11 B10 1.779(3) . ?
B11 H11' 1.03(2) . ?
B10 H9A 1.24(3) . ?
B10 H10' 1.08(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
B11 S7 B8 105.41(9) . . ?
B11 S7 B3 55.71(8) . . ?
B8 S7 B3 99.26(9) . . ?
B11 S7 B2 99.25(9) . . ?
B8 S7 B2 54.90(9) . . ?
B3 S7 B2 54.63(8) . . ?
C2 N1 C6 121.00(16) . . ?
C2 N1 H1 119.0(17) . . ?
C6 N1 H1 120.0(17) . . ?
B3 B1 B2 63.58(11) . . ?
B3 B1 B6 110.40(14) . . ?
B2 B1 B6 59.18(11) . . ?
B3 B1 B4 59.42(11) . . ?
B2 B1 B4 109.85(13) . . ?
B6 B1 B4 108.43(14) . . ?
B3 B1 B5 108.57(13) . . ?
B2 B1 B5 108.44(14) . . ?
B6 B1 B5 60.47(11) . . ?
B4 B1 B5 59.77(11) . . ?
B3 B1 H1'' 120.6(13) . . ?
B2 B1 H1'' 119.0(12) . . ?
B6 B1 H1'' 119.9(12) . . ?
B4 B1 H1'' 123.4(12) . . ?
B5 B1 H1'' 122.3(12) . . ?
B10 S7' B5 57.9(4) . . ?
B10 S7' B8 107.9(4) . . ?
B5 S7' B8 103.3(5) . . ?
B10 S7' B6 103.0(5) . . ?
B5 S7' B6 57.0(4) . . ?
B8 S7' B6 56.3(3) . . ?
B10 S7' H9 124.8(16) . . ?
B5 S7' H9 118.5(16) . . ?
B8 S7' H9 124.2(17) . . ?
B6 S7' H9 119.5(17) . . ?
B10 S7' H9A 42.0(13) . . ?
B5 S7' H9A 97.1(14) . . ?
B8 S7' H9A 85.8(13) . . ?
B6 S7' H9A 119.6(13) . . ?
H9 S7' H9A 121(2) . . ?
C2 C3 C4 120.30(16) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
B4 B3 B1 60.49(11) . . ?
B4 B3 B9' 107.2(3) . . ?
B1 B3 B9' 104.0(3) . . ?
B4 B3 B11 58.44(11) . . ?
B1 B3 B11 107.35(13) . . ?
B9' B3 B11 63.2(3) . . ?
B4 B3 B2 106.52(13) . . ?
B1 B3 B2 58.26(11) . . ?
B9' B3 B2 56.8(3) . . ?
B11 B3 B2 108.19(13) . . ?
B4 B3 S7 105.98(12) . . ?
B1 B3 S7 108.86(12) . . ?
B11 B3 S7 58.55(9) . . ?
B2 B3 S7 62.98(9) . . ?
B4 B3 H3' 127.5(14) . . ?
B1 B3 H3' 122.8(14) . . ?
B9' B3 H3' 119.6(14) . . ?
B11 B3 H3' 124.1(14) . . ?
B2 B3 H3' 117.9(14) . . ?
S7 B3 H3' 117.9(14) . . ?
B9' B2 B6 107.9(3) . . ?
B9' B2 B1 106.3(3) . . ?
B6 B2 B1 60.51(11) . . ?
B9' B2 B8 61.6(3) . . ?
B6 B2 B8 59.59(12) . . ?
B1 B2 B8 108.31(13) . . ?
B9' B2 B3 59.7(3) . . ?
B6 B2 B3 107.14(13) . . ?
B1 B2 B3 58.16(11) . . ?
B8 B2 B3 109.19(13) . . ?
B6 B2 S7 107.20(12) . . ?
B1 B2 S7 108.31(12) . . ?
B8 B2 S7 59.41(9) . . ?
B3 B2 S7 62.39(9) . . ?
B9' B2 H2' 115.8(14) . . ?
B6 B2 H2' 128.7(14) . . ?
B1 B2 H2' 125.3(13) . . ?
B8 B2 H2' 121.6(13) . . ?
B3 B2 H2' 117.2(14) . . ?
S7 B2 H2' 115.2(13) . . ?
C4 N2 C8 121.44(15) . . ?
C4 N2 C7 121.27(15) . . ?
C8 N2 C7 117.08(15) . . ?
N1 C2 C3 121.18(16) . . ?
N1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C6 C5 C4 119.93(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
B4 B5 B10 59.58(11) . . ?
B4 B5 B1 59.48(10) . . ?
B10 B5 B1 108.19(13) . . ?
B4 B5 B6 107.10(13) . . ?
B10 B5 B6 110.09(14) . . ?
B1 B5 B6 59.09(11) . . ?
B4 B5 S7' 108.9(3) . . ?
B10 B5 S7' 60.8(4) . . ?
B1 B5 S7' 110.5(2) . . ?
B6 B5 S7' 63.1(3) . . ?
B4 B5 B9 112.4(5) . . ?
B10 B5 B9 66.5(5) . . ?
B1 B5 B9 107.6(4) . . ?
B6 B5 B9 57.7(5) . . ?
B4 B5 H5' 121.8(11) . . ?
B10 B5 H5' 122.5(11) . . ?
B1 B5 H5' 119.8(11) . . ?
B6 B5 H5' 120.6(11) . . ?
S7' B5 H5' 121.0(11) . . ?
B9 B5 H5' 120.4(12) . . ?
B11 B4 B3 63.05(11) . . ?
B11 B4 B10 60.50(11) . . ?
B3 B4 B10 111.61(13) . . ?
B11 B4 B1 110.69(14) . . ?
B3 B4 B1 60.09(11) . . ?
B10 B4 B1 109.97(13) . . ?
B11 B4 B5 109.59(14) . . ?
B3 B4 B5 109.92(13) . . ?
B10 B4 B5 60.51(11) . . ?
B1 B4 B5 60.75(11) . . ?
B11 B4 H4' 116.4(11) . . ?
B3 B4 H4' 120.7(11) . . ?
B10 B4 H4' 117.0(11) . . ?
B1 B4 H4' 125.0(11) . . ?
B5 B4 H4' 122.4(11) . . ?
N2 C4 C3 121.87(15) . . ?
N2 C4 C5 121.60(15) . . ?
C3 C4 C5 116.52(15) . . ?
B2 B6 B1 60.31(11) . . ?
B2 B6 B9 112.4(5) . . ?
B1 B6 B9 113.1(6) . . ?
B2 B6 B8 62.39(12) . . ?
B1 B6 B8 110.37(14) . . ?
B9 B6 B8 59.7(5) . . ?
B2 B6 B5 109.32(14) . . ?
B1 B6 B5 60.44(11) . . ?
B9 B6 B5 63.1(6) . . ?
B8 B6 B5 109.03(14) . . ?
B2 B6 S7' 110.4(3) . . ?
B1 B6 S7' 109.0(4) . . ?
B8 B6 S7' 60.3(3) . . ?
B5 B6 S7' 59.9(4) . . ?
B2 B6 H6' 122.3(12) . . ?
B1 B6 H6' 123.1(12) . . ?
B9 B6 H6' 114.7(13) . . ?
B8 B6 H6' 119.3(12) . . ?
B5 B6 H6' 120.6(12) . . ?
S7' B6 H6' 118.4(12) . . ?
N1 C6 C5 121.06(16) . . ?
N1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
B9 B8 B6 59.9(7) . . ?
B6 B8 B9' 103.0(3) . . ?
B9 B8 B2 108.9(7) . . ?
B6 B8 B2 58.02(11) . . ?
B9' B8 B2 56.9(3) . . ?
B6 B8 S7' 63.4(4) . . ?
B9' B8 S7' 106.5(5) . . ?
B2 B8 S7' 109.4(4) . . ?
B9 B8 S7 111.0(6) . . ?
B6 B8 S7 110.99(12) . . ?
B2 B8 S7 65.69(10) . . ?
B9 B8 H7' 123.4(15) . . ?
B6 B8 H7' 124.2(13) . . ?
B9' B8 H7' 120.0(14) . . ?
B2 B8 H7' 118.3(13) . . ?
S7' B8 H7' 125.9(14) . . ?
S7 B8 H7' 115.6(13) . . ?
B2 B9' B3 63.5(3) . . ?
B2 B9' B8 61.5(3) . . ?
B3 B9' B8 112.1(4) . . ?
B2 B9' B11 110.4(4) . . ?
B3 B9' B11 59.4(2) . . ?
B8 B9' B11 108.9(5) . . ?
B6 B9 B8 60.4(5) . . ?
B6 B9 B5 59.2(6) . . ?
B8 B9 B5 106.5(8) . . ?
B6 B9 B10 102.1(9) . . ?
B8 B9 B10 104.8(6) . . ?
B5 B9 B10 54.9(5) . . ?
B6 B9 H9 132(2) . . ?
B8 B9 H9 133(2) . . ?
B5 B9 H9 118(2) . . ?
B10 B9 H9 113(2) . . ?
B6 B9 H9A 119.2(14) . . ?
B8 B9 H9A 84.8(13) . . ?
B5 B9 H9A 90.9(15) . . ?
B10 B9 H9A 37.7(12) . . ?
H9 B9 H9A 108(2) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B4 B11 B10 60.31(11) . . ?
B4 B11 B3 58.52(11) . . ?
B10 B11 B3 107.83(13) . . ?
B4 B11 S7 111.85(12) . . ?
B10 B11 S7 108.54(12) . . ?
B3 B11 S7 65.74(9) . . ?
B4 B11 B9' 102.8(3) . . ?
B10 B11 B9' 106.2(3) . . ?
B3 B11 B9' 57.4(3) . . ?
B4 B11 H11' 122.6(13) . . ?
B10 B11 H11' 129.2(13) . . ?
B3 B11 H11' 114.2(13) . . ?
S7 B11 H11' 113.8(13) . . ?
B9' B11 H11' 119.8(14) . . ?
B4 B10 B11 59.19(11) . . ?
B4 B10 B5 59.91(11) . . ?
B11 B10 B5 108.05(13) . . ?
B4 B10 S7' 109.6(4) . . ?
B11 B10 S7' 110.2(2) . . ?
B5 B10 S7' 61.3(4) . . ?
B4 B10 B9 106.4(5) . . ?
B11 B10 B9 109.0(4) . . ?
B5 B10 B9 58.6(6) . . ?
B4 B10 H9A 124.3(13) . . ?
B11 B10 H9A 84.5(13) . . ?
B5 B10 H9A 100.9(13) . . ?
S7' B10 H9A 42.5(14) . . ?
B9 B10 H9A 44.4(13) . . ?
B4 B10 H10' 122.4(12) . . ?
B11 B10 H10' 125.8(13) . . ?
B5 B10 H10' 117.3(13) . . ?
S7' B10 H10' 116.7(13) . . ?
B9 B10 H10' 119.2(13) . . ?
H9A B10 H10' 112.9(17) . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-4



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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1895088'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H33 B11 Cl2 N4 S'
_chemical_formula_sum            'C15 H33 B11 Cl2 N4 S'
_chemical_formula_weight         491.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.8688(3)
_cell_length_b                   10.1323(4)
_cell_length_c                   15.8068(6)
_cell_angle_alpha                72.8750(10)
_cell_angle_beta                 77.9390(10)
_cell_angle_gamma                76.3180(10)
_cell_volume                     1304.00(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    79833
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.956
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            79833
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6017
_reflns_number_gt                5574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+1.1777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6017
_refine_ls_number_parameters     343
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.855
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.21257(7) 0.35984(6) 0.69783(4) 0.03886(16) Uani 1 1 d . . . . .
S7 S 0.38867(8) 0.56796(7) 0.08736(4) 0.02079(16) Uani 0.7382(15) 1 d D . P A 1
Cl2 Cl 0.40750(10) 0.33413(9) 0.52909(5) 0.0583(2) Uani 1 1 d . . . . .
S7' S 0.2753(3) 0.4315(3) 0.08506(15) 0.02079(16) Uani 0.2618(15) 1 d D . P A 2
B8 B 0.2607(6) 0.4348(6) 0.0936(4) 0.038 Uani 0.7382(15) 1 d D . P A 1
C15 C 0.4064(3) 0.3289(3) 0.6416(2) 0.0491(6) Uani 1 1 d . . . . .
H15A H 0.4627 0.4010 0.6439 0.059 Uiso 1 1 calc R U . . .
H15B H 0.4622 0.2357 0.6721 0.059 Uiso 1 1 calc R U . . .
N3 N 0.80679(18) 0.12971(16) 0.17637(10) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.8628(3) 0.1664(2) 0.56418(13) 0.0360(4) Uani 1 1 d . . . . .
N4 N 1.22281(19) 0.07931(17) -0.00230(11) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.71181(18) 0.14739(16) 0.33573(10) 0.0195(3) Uani 1 1 d . . . . .
C12 C 0.8569(2) 0.24092(19) 0.11384(12) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.7941 0.3317 0.1110 0.026 Uiso 1 1 calc R U . . .
B12 B 0.6510(2) 0.1453(2) 0.24800(13) 0.0198(4) Uani 1 1 d . . . . .
C10 C 1.0898(2) 0.09609(19) 0.05572(12) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.8990(2) 0.00182(19) 0.17831(12) 0.0228(4) Uani 1 1 d . . . . .
H8 H 0.8662 -0.0777 0.2214 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9927(2) 0.22939(19) 0.05474(12) 0.0219(4) Uani 1 1 d . . . . .
H11 H 1.0222 0.3112 0.0127 0.026 Uiso 1 1 calc R U . . .
C1 C 0.7799(2) 0.2537(2) 0.33557(13) 0.0228(4) Uani 1 1 d . . . . .
H1 H 0.7898 0.3268 0.2821 0.027 Uiso 1 1 calc R U . . .
C9 C 1.0366(2) -0.01926(19) 0.12184(13) 0.0236(4) Uani 1 1 d . . . . .
H9 H 1.0969 -0.1114 0.1268 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8350(2) 0.2618(2) 0.40789(14) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.8857 0.3370 0.4031 0.030 Uiso 1 1 calc R U . . .
C14 C 1.2768(3) 0.1992(2) -0.06837(14) 0.0307(4) Uani 1 1 d . . . . .
H14A H 1.3750 0.1666 -0.1045 0.046 Uiso 1 1 calc R U . . .
H14B H 1.2946 0.2642 -0.0378 0.046 Uiso 1 1 calc R U . . .
H14C H 1.1971 0.2476 -0.1074 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8166(2) 0.1582(2) 0.49017(13) 0.0245(4) Uani 1 1 d . . . . .
C4 C 0.7457(3) 0.0475(2) 0.48952(13) 0.0267(4) Uani 1 1 d . . . . .
H4 H 0.7321 -0.0263 0.5422 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6964(2) 0.04624(19) 0.41331(12) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.6490 -0.0295 0.4150 0.028 Uiso 1 1 calc R U . . .
C13 C 1.3186(3) -0.0602(2) 0.00243(16) 0.0315(4) Uani 1 1 d . . . . .
H13A H 1.4106 -0.0538 -0.0443 0.047 Uiso 1 1 calc R U . . .
H13B H 1.2566 -0.1219 -0.0065 0.047 Uiso 1 1 calc R U . . .
H13C H 1.3531 -0.0989 0.0613 0.047 Uiso 1 1 calc R U . . .
B6 B 0.4178(3) 0.4138(2) 0.27912(14) 0.0237(4) Uani 1 1 d . . . . .
C7 C 0.8384(4) 0.0614(3) 0.64885(15) 0.0430(6) Uani 1 1 d . . . . .
H7A H 0.8792 0.0843 0.6947 0.065 Uiso 1 1 calc R U . . .
H7B H 0.8936 -0.0315 0.6417 0.065 Uiso 1 1 calc R U . . .
H7C H 0.7259 0.0607 0.6671 0.065 Uiso 1 1 calc R U . . .
B11 B 0.5241(2) 0.4749(2) 0.17389(15) 0.0229(4) Uani 1 1 d D . . . .
B2 B 0.3406(3) 0.5803(2) 0.21481(16) 0.0277(4) Uani 1 1 d D . . . .
B10 B 0.5081(2) 0.2898(2) 0.21359(13) 0.0190(4) Uani 1 1 d D . . . .
B5 B 0.3128(3) 0.2896(2) 0.27185(14) 0.0239(4) Uani 1 1 d D . . . .
B9 B 0.3435(2) 0.2682(2) 0.16411(14) 0.0219(4) Uani 1 1 d D . . . .
B3 B 0.1788(3) 0.5575(3) 0.16596(15) 0.0270(4) Uani 1 1 d D . . . .
C6 C 0.9420(4) 0.2790(3) 0.5604(2) 0.0540(8) Uani 1 1 d . . . . .
H6A H 0.9670 0.2686 0.6198 0.081 Uiso 1 1 calc R U . . .
H6B H 0.8732 0.3700 0.5414 0.081 Uiso 1 1 calc R U . . .
H6C H 1.0391 0.2740 0.5175 0.081 Uiso 1 1 calc R U . . .
B1 B 0.2122(3) 0.4639(3) 0.27550(15) 0.0271(4) Uani 1 1 d . . . . .
B4 B 0.1670(3) 0.3761(3) 0.20518(14) 0.0257(4) Uani 1 1 d D . . . .
B8' B 0.3775(9) 0.5657(7) 0.1068(5) 0.038 Uani 0.2618(15) 1 d D . P A 2
H8'' H 0.4312 0.6282 0.0412 0.046 Uiso 0.2618(15) 1 calc R U P A 2
H5' H 0.288(3) 0.205(3) 0.331(2) 0.044(8) Uiso 1 1 d . . . . .
H12' H 0.610(3) 0.043(2) 0.2647(16) 0.023(6) Uiso 1 1 d . . . . .
H11' H 0.626(3) 0.517(3) 0.1617(19) 0.041(7) Uiso 1 1 d . . . . .
H3' H 0.082(3) 0.644(3) 0.1502(18) 0.034(7) Uiso 1 1 d . . . . .
H4' H 0.055(4) 0.338(3) 0.216(2) 0.052(9) Uiso 1 1 d . . . . .
H1' H 0.128(4) 0.487(3) 0.329(2) 0.046(8) Uiso 1 1 d . . . . .
H2' H 0.336(3) 0.686(3) 0.2256(18) 0.034(7) Uiso 1 1 d . . . . .
H6' H 0.463(4) 0.407(3) 0.339(2) 0.046(8) Uiso 1 1 d . . . . .
H9' H 0.338(3) 0.171(3) 0.1508(18) 0.036(7) Uiso 1 1 d . . . . .
H10' H 0.474(3) 0.306(4) 0.134(3) 0.087(13) Uiso 1 1 d D . . . .
H8' H 0.203(4) 0.467(4) 0.031(2) 0.029(8) Uiso 0.7382(15) 1 d . . P A 1


_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
Cl1 C15 1.765(3) . ?
S7 B11 1.896(2) . ?
S7 B8 1.928(5) . ?
S7 B2 2.005(2) . ?
S7 B3 2.017(2) . ?
Cl2 C15 1.761(3) . ?
S7' B9 1.814(3) . ?
S7' B4 1.926(3) . ?
S7' B8' 1.943(7) . ?
S7' B3 1.996(3) . ?
B8 B4 1.778(6) . ?
B8 B9 1.811(5) . ?
B8 B3 1.856(6) . ?
B8 H8' 1.13(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N3 C8 1.355(2) . ?
N3 C12 1.357(2) . ?
N3 B12 1.601(3) . ?
N2 C3 1.347(3) . ?
N2 C7 1.456(3) . ?
N2 C6 1.456(3) . ?
N4 C10 1.344(3) . ?
N4 C14 1.454(3) . ?
N4 C13 1.457(2) . ?
N1 C5 1.352(2) . ?
N1 C1 1.353(2) . ?
N1 B12 1.597(2) . ?
C12 C11 1.365(3) . ?
C12 H12 0.9500 . ?
B12 B10 1.729(3) . ?
B12 H12' 1.12(2) . ?
C10 C11 1.418(3) . ?
C10 C9 1.420(3) . ?
C8 C9 1.365(3) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C1 C2 1.364(3) . ?
C1 H1 0.9500 . ?
C9 H9 0.9500 . ?
C2 C3 1.417(3) . ?
C2 H2 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 C4 1.413(3) . ?
C4 C5 1.369(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B6 B11 1.748(3) . ?
B6 B2 1.756(3) . ?
B6 B5 1.774(3) . ?
B6 B1 1.781(3) . ?
B6 B10 1.799(3) . ?
B6 H6' 1.08(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B11 B8' 1.759(7) . ?
B11 B10 1.823(3) . ?
B11 B2 1.831(3) . ?
B11 H11' 1.05(3) . ?
B2 B8' 1.713(8) . ?
B2 B1 1.766(3) . ?
B2 B3 1.853(3) . ?
B2 H2' 1.12(3) . ?
B10 B5 1.784(3) . ?
B10 B9 1.876(3) . ?
B10 H10' 1.30(4) . ?
B5 B9 1.737(3) . ?
B5 B4 1.744(3) . ?
B5 B1 1.792(3) . ?
B5 H5' 1.09(3) . ?
B9 B4 1.803(3) . ?
B9 H9' 1.08(3) . ?
B9 H10' 1.261(10) . ?
B3 B1 1.761(3) . ?
B3 B4 1.779(3) . ?
B3 B8' 1.823(8) . ?
B3 H3' 1.08(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B1 B4 1.768(3) . ?
B1 H1' 1.05(3) . ?
B4 H4' 1.11(3) . ?
B8' H8'' 1.1200 . ?

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
B11 S7 B8 105.19(16) . . ?
B11 S7 B2 55.90(10) . . ?
B8 S7 B2 99.93(18) . . ?
B11 S7 B3 99.92(10) . . ?
B8 S7 B3 56.07(18) . . ?
B2 S7 B3 54.86(10) . . ?
B9 S7' B4 57.56(12) . . ?
B9 S7' B8' 103.4(2) . . ?
B4 S7' B8' 96.4(3) . . ?
B9 S7' B3 101.63(14) . . ?
B4 S7' B3 53.93(12) . . ?
B8' S7' B3 55.1(3) . . ?
B4 B8 B9 60.3(2) . . ?
B4 B8 B3 58.6(2) . . ?
B9 B8 B3 107.4(3) . . ?
B4 B8 S7 110.3(3) . . ?
B9 B8 S7 107.2(3) . . ?
B3 B8 S7 64.4(2) . . ?
B4 B8 H8' 125.6(18) . . ?
B9 B8 H8' 134.4(18) . . ?
B3 B8 H8' 111.9(18) . . ?
S7 B8 H8' 110.1(18) . . ?
Cl2 C15 Cl1 110.98(15) . . ?
Cl2 C15 H15A 109.4 . . ?
Cl1 C15 H15A 109.4 . . ?
Cl2 C15 H15B 109.4 . . ?
Cl1 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C8 N3 C12 116.62(16) . . ?
C8 N3 B12 120.23(15) . . ?
C12 N3 B12 123.10(15) . . ?
C3 N2 C7 120.98(19) . . ?
C3 N2 C6 120.5(2) . . ?
C7 N2 C6 118.54(19) . . ?
C10 N4 C14 121.14(16) . . ?
C10 N4 C13 120.00(17) . . ?
C14 N4 C13 118.82(17) . . ?
C5 N1 C1 116.85(16) . . ?
C5 N1 B12 122.54(15) . . ?
C1 N1 B12 120.60(15) . . ?
N3 C12 C11 123.56(17) . . ?
N3 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
N1 B12 N3 104.51(14) . . ?
N1 B12 B10 112.58(15) . . ?
N3 B12 B10 114.80(14) . . ?
N1 B12 H12' 105.7(12) . . ?
N3 B12 H12' 105.0(12) . . ?
B10 B12 H12' 113.3(12) . . ?
N4 C10 C11 122.48(17) . . ?
N4 C10 C9 122.04(17) . . ?
C11 C10 C9 115.49(17) . . ?
N3 C8 C9 123.70(17) . . ?
N3 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C12 C11 C10 120.39(17) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N1 C1 C2 123.68(17) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C8 C9 C10 120.24(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C1 C2 C3 120.08(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C3 C4 122.55(18) . . ?
N2 C3 C2 121.75(19) . . ?
C4 C3 C2 115.70(17) . . ?
C5 C4 C3 120.34(17) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 123.29(17) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
B11 B6 B2 63.01(13) . . ?
B11 B6 B5 108.56(15) . . ?
B2 B6 B5 108.78(15) . . ?
B11 B6 B1 110.69(15) . . ?
B2 B6 B1 59.91(13) . . ?
B5 B6 B1 60.54(13) . . ?
B11 B6 B10 61.87(12) . . ?
B2 B6 B10 113.35(15) . . ?
B5 B6 B10 59.90(12) . . ?
B1 B6 B10 111.03(15) . . ?
B11 B6 H6' 120.0(16) . . ?
B2 B6 H6' 119.0(16) . . ?
B5 B6 H6' 122.7(16) . . ?
B1 B6 H6' 120.2(16) . . ?
B10 B6 H6' 119.4(16) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
B6 B11 B8' 103.6(3) . . ?
B6 B11 B10 60.44(12) . . ?
B8' B11 B10 109.0(2) . . ?
B6 B11 B2 58.71(13) . . ?
B8' B11 B2 57.0(3) . . ?
B10 B11 B2 108.72(15) . . ?
B6 B11 S7 111.19(13) . . ?
B10 B11 S7 109.30(12) . . ?
B2 B11 S7 65.07(10) . . ?
B6 B11 H11' 125.7(16) . . ?
B8' B11 H11' 117.3(16) . . ?
B10 B11 H11' 127.3(16) . . ?
B2 B11 H11' 116.8(16) . . ?
S7 B11 H11' 112.9(16) . . ?
B8' B2 B6 105.2(3) . . ?
B8' B2 B1 106.6(3) . . ?
B6 B2 B1 60.76(13) . . ?
B8' B2 B11 59.4(3) . . ?
B6 B2 B11 58.28(12) . . ?
B1 B2 B11 107.60(16) . . ?
B8' B2 B3 61.3(3) . . ?
B6 B2 B3 106.86(16) . . ?
B1 B2 B3 58.16(13) . . ?
B11 B2 B3 108.88(15) . . ?
B6 B2 S7 106.00(13) . . ?
B1 B2 S7 108.56(14) . . ?
B11 B2 S7 59.03(10) . . ?
B3 B2 S7 62.90(10) . . ?
B8' B2 H2' 117.9(14) . . ?
B6 B2 H2' 128.3(14) . . ?
B1 B2 H2' 124.8(14) . . ?
B11 B2 H2' 122.2(14) . . ?
B3 B2 H2' 118.0(14) . . ?
S7 B2 H2' 116.2(14) . . ?
B12 B10 B5 117.88(14) . . ?
B12 B10 B6 123.13(14) . . ?
B5 B10 B6 59.36(12) . . ?
B12 B10 B11 128.76(15) . . ?
B5 B10 B11 104.85(14) . . ?
B6 B10 B11 57.69(12) . . ?
B12 B10 B9 119.25(14) . . ?
B5 B10 B9 56.61(11) . . ?
B6 B10 B9 104.59(14) . . ?
B11 B10 B9 107.10(13) . . ?
B12 B10 H10' 114.9(18) . . ?
B5 B10 H10' 96.4(7) . . ?
B6 B10 H10' 121.9(18) . . ?
B11 B10 H10' 85.0(16) . . ?
B9 B10 H10' 42.1(5) . . ?
B9 B5 B4 62.40(12) . . ?
B9 B5 B6 111.81(15) . . ?
B4 B5 B6 109.07(16) . . ?
B9 B5 B10 64.38(12) . . ?
B4 B5 B10 114.28(14) . . ?
B6 B5 B10 60.74(12) . . ?
B9 B5 B1 111.35(15) . . ?
B4 B5 B1 59.97(13) . . ?
B6 B5 B1 59.94(13) . . ?
B10 B5 B1 111.23(15) . . ?
B9 B5 H5' 122.3(16) . . ?
B4 B5 H5' 119.3(16) . . ?
B6 B5 H5' 118.9(16) . . ?
B10 B5 H5' 120.5(15) . . ?
B1 B5 H5' 116.5(15) . . ?
B5 B9 B4 58.98(12) . . ?
B5 B9 B8 106.6(2) . . ?
B4 B9 B8 58.9(2) . . ?
B5 B9 S7' 111.13(16) . . ?
B4 B9 S7' 64.33(13) . . ?
B5 B9 B10 59.01(11) . . ?
B4 B9 B10 107.28(14) . . ?
B8 B9 B10 110.2(2) . . ?
S7' B9 B10 109.51(15) . . ?
B5 B9 H9' 122.6(14) . . ?
B4 B9 H9' 120.2(15) . . ?
B8 B9 H9' 120.0(15) . . ?
S7' B9 H9' 117.9(14) . . ?
B10 B9 H9' 123.2(15) . . ?
B5 B9 H10' 100.4(19) . . ?
B4 B9 H10' 125.1(19) . . ?
B8 B9 H10' 86.0(19) . . ?
S7' B9 H10' 82.3(19) . . ?
B10 B9 H10' 43.8(19) . . ?
H9' B9 H10' 114(2) . . ?
B1 B3 B4 59.90(13) . . ?
B1 B3 B8' 102.2(3) . . ?
B4 B3 B8' 106.4(2) . . ?
B1 B3 B2 58.45(13) . . ?
B4 B3 B2 106.40(15) . . ?
B8' B3 B2 55.5(2) . . ?
B1 B3 B8 107.1(2) . . ?
B4 B3 B8 58.50(19) . . ?
B2 B3 B8 108.6(2) . . ?
B1 B3 S7' 108.14(15) . . ?
B4 B3 S7' 61.01(12) . . ?
B8' B3 S7' 61.0(2) . . ?
B2 B3 S7' 106.69(15) . . ?
B1 B3 S7 108.26(13) . . ?
B4 B3 S7 106.36(13) . . ?
B2 B3 S7 62.24(10) . . ?
B8 B3 S7 59.53(17) . . ?
B1 B3 H3' 124.2(14) . . ?
B4 B3 H3' 126.4(14) . . ?
B8' B3 H3' 121.3(14) . . ?
B2 B3 H3' 119.7(14) . . ?
B8 B3 H3' 122.1(14) . . ?
S7' B3 H3' 122.3(14) . . ?
S7 B3 H3' 118.1(14) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
B3 B1 B2 63.39(14) . . ?
B3 B1 B4 60.57(13) . . ?
B2 B1 B4 110.81(16) . . ?
B3 B1 B6 109.85(16) . . ?
B2 B1 B6 59.33(13) . . ?
B4 B1 B6 107.66(16) . . ?
B3 B1 B5 107.54(15) . . ?
B2 B1 B5 107.50(15) . . ?
B4 B1 B5 58.66(13) . . ?
B6 B1 B5 59.53(12) . . ?
B3 B1 H1' 118.3(17) . . ?
B2 B1 H1' 121.0(17) . . ?
B4 B1 H1' 119.5(17) . . ?
B6 B1 H1' 124.1(17) . . ?
B5 B1 H1' 123.6(16) . . ?
B5 B4 B1 61.37(13) . . ?
B5 B4 B8 107.9(2) . . ?
B1 B4 B8 110.3(2) . . ?
B5 B4 B3 108.87(15) . . ?
B1 B4 B3 59.52(13) . . ?
B8 B4 B3 62.9(2) . . ?
B5 B4 B9 58.63(12) . . ?
B1 B4 B9 109.43(15) . . ?
B8 B4 B9 60.8(2) . . ?
B3 B4 B9 111.18(15) . . ?
B5 B4 S7' 105.84(15) . . ?
B1 B4 S7' 111.01(16) . . ?
B3 B4 S7' 65.06(13) . . ?
B9 B4 S7' 58.11(12) . . ?
B5 B4 H4' 121.3(16) . . ?
B1 B4 H4' 123.7(16) . . ?
B8 B4 H4' 118.8(16) . . ?
B3 B4 H4' 122.8(16) . . ?
B9 B4 H4' 117.3(16) . . ?
S7' B4 H4' 119.4(16) . . ?
B2 B8' B11 63.6(3) . . ?
B2 B8' B3 63.1(3) . . ?
B11 B8' B3 113.6(4) . . ?
B2 B8' S7' 115.2(4) . . ?
B11 B8' S7' 109.5(3) . . ?
B3 B8' S7' 63.9(3) . . ?
B2 B8' H8'' 134.8 . . ?
B11 B8' H8'' 109.9 . . ?
B3 B8' H8'' 135.6 . . ?
S7' B8' H8'' 109.0 . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1895090'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H19 B11 N2 S'
_chemical_formula_sum            'C10 H19 B11 N2 S'
_chemical_formula_weight         318.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.868(2)
_cell_length_b                   8.9391(9)
_cell_length_c                   19.9161(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.607(4)
_cell_angle_gamma                90
_cell_volume                     3352.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34726
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.326
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_T_max  0.5570
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.861
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            34726
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3838
_reflns_number_gt                3218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²+25.0484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3838
_refine_ls_number_parameters     267
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2242
_refine_ls_wR_factor_gt          0.2162
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.42955(19) 0.6664(4) 0.92207(17) 0.0163(7) Uani 1 1 d . U . . .
N1 N 0.35928(14) 0.4408(3) 0.70295(13) 0.0166(6) Uani 1 1 d . U . . .
B3 B 0.4056(2) 0.8493(4) 0.94534(19) 0.0206(7) Uani 1 1 d D U . . .
H3 H 0.4272 0.9049 0.9927 0.025 Uiso 1 1 calc R U . A 1
N2 N 0.32331(14) 0.6706(3) 0.65480(13) 0.0168(5) Uani 1 1 d . U . . .
B2 B 0.46200(19) 0.8144(4) 0.87425(18) 0.0180(7) Uani 1 1 d . U . . .
H2 H 0.5195 0.8467 0.8779 0.022 Uiso 1 1 calc R U . B 1
B6 B 0.43068(18) 0.6510(4) 0.83244(17) 0.0157(7) Uani 1 1 d . U . . .
H6 H 0.4686 0.5744 0.8083 0.019 Uiso 1 1 calc R U . . .
B5 B 0.35671(18) 0.5808(4) 0.87391(17) 0.01552(5) Uani 1 1 d . U . . .
H5 H 0.3457 0.4580 0.8769 0.019 Uiso 1 1 calc R U . . .
S7' S 0.30856(18) 0.8970(3) 0.90417(17) 0.0158(4) Uani 0.407(3) 1 d . U P C 2
B4 B 0.34074(19) 0.7001(4) 0.94284(17) 0.0166(7) Uani 1 1 d . U . . .
H4 H 0.3195 0.6568 0.9904 0.020 Uiso 1 1 calc R U . C 1
S7 S 0.38423(11) 0.9680(3) 0.86032(15) 0.0158(4) Uani 0.593(3) 1 d . U P C 1
B11 B 0.40859(19) 0.8255(4) 0.79516(18) 0.0176(7) Uani 1 1 d . U . . .
B10 B 0.34294(19) 0.6744(4) 0.79452(17) 0.0153(6) Uani 1 1 d . U . . .
B9 B 0.28512(18) 0.7086(4) 0.86533(17) 0.0161(7) Uani 1 1 d D U . . .
B8 B 0.3161(5) 0.8696(10) 0.9105(6) 0.0214(19) Uani 0.593(3) 1 d D U P C 1
B12 B 0.3139(2) 0.5807(4) 0.72232(17) 0.0168(7) Uani 1 1 d . U . . .
C20 C 0.38314(17) 0.4513(3) 0.64034(15) 0.0164(6) Uani 1 1 d . U . . .
B8' B 0.3971(11) 0.955(3) 0.8646(13) 0.0214(19) Uani 0.407(3) 1 d . U P C 2
C21 C 0.36055(16) 0.5929(3) 0.61019(15) 0.0143(6) Uani 1 1 d . U . . .
C22 C 0.2982(2) 0.8076(4) 0.63825(17) 0.0236(7) Uani 1 1 d . U . . .
H22 H 0.2737 0.8636 0.6701 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3076(2) 0.8679(4) 0.57534(17) 0.0265(8) Uani 1 1 d . U . . .
H23 H 0.2892 0.9641 0.5638 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3441(2) 0.7865(4) 0.52927(17) 0.0229(7) Uani 1 1 d . U . . .
H24 H 0.3507 0.8267 0.4859 0.027 Uiso 1 1 calc R U . . .
C25 C 0.37107(18) 0.6462(4) 0.54668(16) 0.0189(6) Uani 1 1 d . U . . .
H25 H 0.3960 0.5887 0.5157 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3746(2) 0.3189(4) 0.74038(17) 0.0233(7) Uani 1 1 d . U . . .
H26 H 0.3581 0.3118 0.7844 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4141(2) 0.2033(4) 0.71544(18) 0.0266(8) Uani 1 1 d . U . . .
H27 H 0.4244 0.1173 0.7423 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4387(2) 0.2128(4) 0.65126(18) 0.0251(7) Uani 1 1 d . U . . .
H28 H 0.4653 0.1332 0.6337 0.030 Uiso 1 1 calc R U . . .
C29 C 0.42373(18) 0.3403(4) 0.61316(16) 0.0202(7) Uani 1 1 d . U . . .
H29 H 0.4409 0.3510 0.5696 0.024 Uiso 1 1 calc R U . . .
H1 H 0.466(2) 0.595(5) 0.957(2) 0.030(11) Uiso 1 1 d . . . . .
H9 H 0.299(4) 0.797(8) 0.809(3) 0.09(2) Uiso 1 1 d . . . . .
H12 H 0.256(2) 0.547(4) 0.7235(18) 0.017(9) Uiso 1 1 d . . . . .
H8' H 0.421(5) 1.064(10) 0.865(4) 0.010 Uiso 0.4 1 d . U P D 2
H11 H 0.4319(18) 0.868(4) 0.7489(17) 0.010(8) Uiso 1 1 d . . . . .
H9' H 0.234(2) 0.662(5) 0.8657(19) 0.021(10) Uiso 1 1 d . . . . .
H8 H 0.286(3) 0.971(4) 0.925(3) 0.018(16) Uiso 0.6 1 d D . P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B2 1.762(5) . ?
B1 B3 1.765(5) . ?
B1 B4 1.777(5) . ?
B1 B6 1.792(5) . ?
B1 B5 1.797(5) . ?
B1 H1 1.14(4) . ?
N1 C26 1.342(4) . ?
N1 C20 1.355(4) . ?
N1 B12 1.577(4) . ?
B3 B8 1.795(8) . ?
B3 B4 1.808(5) . ?
B3 B2 1.850(5) . ?
B3 B8' 1.87(3) . ?
B3 S7' 2.004(5) . ?
B3 S7 2.018(5) . ?
B3 H3 1.1200 . ?
N2 C22 1.347(4) . ?
N2 C21 1.358(4) . ?
N2 B12 1.586(4) . ?
B2 B8' 1.76(2) . ?
B2 B6 1.765(5) . ?
B2 B11 1.818(5) . ?
B2 S7 2.016(4) . ?
B2 H2 1.1200 . ?
B6 B11 1.766(5) . ?
B6 B5 1.780(5) . ?
B6 B10 1.788(5) . ?
B6 H6 1.1200 . ?
B5 B9 1.769(5) . ?
B5 B4 1.779(5) . ?
B5 B10 1.793(5) . ?
B5 H5 1.1200 . ?
S7' B9 1.894(5) . ?
S7' B8' 1.96(3) . ?
S7' B4 2.000(5) . ?
B4 B8 1.700(11) . ?
B4 B9 1.813(5) . ?
B4 H4 1.1200 . ?
S7 B8 1.894(14) . ?
S7 B11 1.896(5) . ?
B11 B8' 1.83(3) . ?
B11 B10 1.832(5) . ?
B11 H11 1.11(3) . ?
B10 B12 1.723(5) . ?
B10 B9 1.862(5) . ?
B10 H9 1.41(7) . ?
B9 B8 1.776(8) . ?
B9 H9 1.41(7) . ?
B9 H9' 1.05(4) . ?
B8 H8 1.110(10) . ?
B12 H12 1.13(4) . ?
C20 C29 1.384(4) . ?
C20 C21 1.453(4) . ?
B8' H8' 1.07(9) . ?
C21 C25 1.378(4) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 B1 B3 63.3(2) . . ?
B2 B1 B4 111.3(3) . . ?
B3 B1 B4 61.4(2) . . ?
B2 B1 B6 59.5(2) . . ?
B3 B1 B6 110.6(2) . . ?
B4 B1 B6 108.4(2) . . ?
B2 B1 B5 108.1(2) . . ?
B3 B1 B5 109.5(3) . . ?
B4 B1 B5 59.7(2) . . ?
B6 B1 B5 59.47(19) . . ?
B2 B1 H1 122(2) . . ?
B3 B1 H1 121(2) . . ?
B4 B1 H1 120(2) . . ?
B6 B1 H1 121(2) . . ?
B5 B1 H1 120(2) . . ?
C26 N1 C20 119.7(3) . . ?
C26 N1 B12 127.5(3) . . ?
C20 N1 B12 112.8(3) . . ?
B1 B3 B8 104.0(4) . . ?
B1 B3 B4 59.6(2) . . ?
B8 B3 B4 56.3(4) . . ?
B1 B3 B2 58.3(2) . . ?
B8 B3 B2 107.1(5) . . ?
B4 B3 B2 106.0(2) . . ?
B1 B3 B8' 104.7(8) . . ?
B4 B3 B8' 109.3(7) . . ?
B2 B3 B8' 56.5(7) . . ?
B1 B3 S7' 109.4(2) . . ?
B4 B3 S7' 63.04(19) . . ?
B2 B3 S7' 106.1(2) . . ?
B8' B3 S7' 60.8(7) . . ?
B1 B3 S7 107.9(2) . . ?
B8 B3 S7 59.3(5) . . ?
B4 B3 S7 105.4(2) . . ?
B2 B3 S7 62.65(18) . . ?
B1 B3 H3 123.1 . . ?
B8 B3 H3 124.4 . . ?
B4 B3 H3 124.1 . . ?
B2 B3 H3 121.5 . . ?
S7 B3 H3 121.0 . . ?
C22 N2 C21 119.6(3) . . ?
C22 N2 B12 127.7(3) . . ?
C21 N2 B12 112.7(3) . . ?
B8' B2 B1 109.5(9) . . ?
B8' B2 B6 109.4(8) . . ?
B1 B2 B6 61.1(2) . . ?
B8' B2 B11 61.5(8) . . ?
B1 B2 B11 108.5(2) . . ?
B6 B2 B11 59.0(2) . . ?
B8' B2 B3 62.2(9) . . ?
B1 B2 B3 58.4(2) . . ?
B6 B2 B3 108.0(2) . . ?
B11 B2 B3 109.8(2) . . ?
B1 B2 S7 108.1(2) . . ?
B6 B2 S7 106.2(2) . . ?
B11 B2 S7 58.99(18) . . ?
B3 B2 S7 62.74(19) . . ?
B1 B2 H2 121.7 . . ?
B6 B2 H2 122.5 . . ?
B11 B2 H2 121.6 . . ?
B3 B2 H2 120.6 . . ?
S7 B2 H2 121.8 . . ?
B2 B6 B11 62.0(2) . . ?
B2 B6 B5 108.8(2) . . ?
B11 B6 B5 109.6(2) . . ?
B2 B6 B10 112.1(2) . . ?
B11 B6 B10 62.1(2) . . ?
B5 B6 B10 60.33(19) . . ?
B2 B6 B1 59.4(2) . . ?
B11 B6 B1 109.5(2) . . ?
B5 B6 B1 60.41(19) . . ?
B10 B6 B1 110.1(2) . . ?
B2 B6 H6 120.3 . . ?
B11 B6 H6 120.0 . . ?
B5 B6 H6 121.6 . . ?
B10 B6 H6 119.3 . . ?
B1 B6 H6 121.5 . . ?
B9 B5 B4 61.5(2) . . ?
B9 B5 B6 110.1(2) . . ?
B4 B5 B6 108.8(2) . . ?
B9 B5 B10 63.0(2) . . ?
B4 B5 B10 112.3(2) . . ?
B6 B5 B10 60.06(19) . . ?
B9 B5 B1 109.3(2) . . ?
B4 B5 B1 59.6(2) . . ?
B6 B5 B1 60.13(19) . . ?
B10 B5 B1 109.6(2) . . ?
B9 B5 H5 119.7 . . ?
B4 B5 H5 120.3 . . ?
B6 B5 H5 121.6 . . ?
B10 B5 H5 119.2 . . ?
B1 B5 H5 121.8 . . ?
B9 S7' B8' 104.8(8) . . ?
B9 S7' B4 55.41(17) . . ?
B8' S7' B4 98.3(7) . . ?
B9 S7' B3 99.3(2) . . ?
B8' S7' B3 56.1(7) . . ?
B4 S7' B3 53.70(17) . . ?
B8 B4 B1 107.6(4) . . ?
B8 B4 B5 107.3(4) . . ?
B1 B4 B5 60.7(2) . . ?
B8 B4 B3 61.4(3) . . ?
B1 B4 B3 59.0(2) . . ?
B5 B4 B3 108.4(2) . . ?
B8 B4 B9 60.6(3) . . ?
B1 B4 B9 108.2(2) . . ?
B5 B4 B9 59.01(19) . . ?
B3 B4 B9 110.3(2) . . ?
B1 B4 S7' 109.1(2) . . ?
B5 B4 S7' 107.0(2) . . ?
B3 B4 S7' 63.26(19) . . ?
B9 B4 S7' 59.32(18) . . ?
B8 B4 H4 121.6 . . ?
B1 B4 H4 122.1 . . ?
B5 B4 H4 122.2 . . ?
B3 B4 H4 120.6 . . ?
B9 B4 H4 121.0 . . ?
B8 S7 B11 104.5(4) . . ?
B8 S7 B2 97.1(4) . . ?
B11 S7 B2 55.30(17) . . ?
B8 S7 B3 54.5(3) . . ?
B11 S7 B3 100.17(19) . . ?
B2 S7 B3 54.61(16) . . ?
B6 B11 B2 59.0(2) . . ?
B6 B11 B8' 106.2(8) . . ?
B2 B11 B8' 57.7(7) . . ?
B6 B11 B10 59.5(2) . . ?
B2 B11 B10 107.7(2) . . ?
B8' B11 B10 111.2(8) . . ?
B6 B11 S7 111.5(2) . . ?
B2 B11 S7 65.71(18) . . ?
B10 B11 S7 107.9(2) . . ?
B6 B11 H11 123.7(19) . . ?
B2 B11 H11 120.6(18) . . ?
B8' B11 H11 119(2) . . ?
B10 B11 H11 123.3(18) . . ?
S7 B11 H11 117.6(19) . . ?
B12 B10 B6 122.2(3) . . ?
B12 B10 B5 122.0(3) . . ?
B6 B10 B5 59.61(19) . . ?
B12 B10 B11 122.9(3) . . ?
B6 B10 B11 58.4(2) . . ?
B5 B10 B11 106.1(2) . . ?
B12 B10 B9 122.8(3) . . ?
B6 B10 B9 105.7(2) . . ?
B5 B10 B9 57.86(19) . . ?
B11 B10 B9 107.6(2) . . ?
B12 B10 H9 113(3) . . ?
B6 B10 H9 123(3) . . ?
B5 B10 H9 103(3) . . ?
B11 B10 H9 80(3) . . ?
B9 B10 H9 49(3) . . ?
B5 B9 B8 104.4(4) . . ?
B5 B9 B4 59.53(19) . . ?
B8 B9 B4 56.5(4) . . ?
B5 B9 B10 59.12(19) . . ?
B8 B9 B10 109.1(5) . . ?
B4 B9 B10 107.6(2) . . ?
B5 B9 S7' 112.2(2) . . ?
B4 B9 S7' 65.27(19) . . ?
B10 B9 S7' 108.8(2) . . ?
B5 B9 H9 105(3) . . ?
B8 B9 H9 83(3) . . ?
B4 B9 H9 125(3) . . ?
B10 B9 H9 49(3) . . ?
S7' B9 H9 77(3) . . ?
B5 B9 H9' 116(2) . . ?
B8 B9 H9' 126(2) . . ?
B4 B9 H9' 117(2) . . ?
B10 B9 H9' 122(2) . . ?
S7' B9 H9' 123(2) . . ?
H9 B9 H9' 117(4) . . ?
B4 B8 B9 62.8(4) . . ?
B4 B8 B3 62.3(4) . . ?
B9 B8 B3 112.7(5) . . ?
B4 B8 S7 115.8(6) . . ?
B9 B8 S7 108.8(7) . . ?
B3 B8 S7 66.2(4) . . ?
B4 B8 H8 140(3) . . ?
B9 B8 H8 129(3) . . ?
B3 B8 H8 117(3) . . ?
S7 B8 H8 97(3) . . ?
N1 B12 N2 95.9(2) . . ?
N1 B12 B10 116.1(3) . . ?
N2 B12 B10 114.5(3) . . ?
N1 B12 H12 109(2) . . ?
N2 B12 H12 108.1(19) . . ?
B10 B12 H12 111.6(19) . . ?
N1 C20 C29 122.3(3) . . ?
N1 C20 C21 109.5(3) . . ?
C29 C20 C21 128.2(3) . . ?
B2 B8' B11 60.8(8) . . ?
B2 B8' B3 61.3(8) . . ?
B11 B8' B3 108.7(12) . . ?
B2 B8' S7' 111.7(13) . . ?
B11 B8' S7' 106.2(12) . . ?
B3 B8' S7' 63.1(9) . . ?
B2 B8' H8' 111(5) . . ?
B11 B8' H8' 121(5) . . ?
B3 B8' H8' 116(5) . . ?
S7' B8' H8' 127(5) . . ?
N2 C21 C25 122.3(3) . . ?
N2 C21 C20 109.0(3) . . ?
C25 C21 C20 128.7(3) . . ?
N2 C22 C23 120.8(3) . . ?
N2 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C21 C25 C24 118.0(3) . . ?
C21 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
N1 C26 C27 120.6(3) . . ?
N1 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C20 C29 C28 118.2(3) . . ?
C20 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1895086'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H11 B10 S, 3(H12 N2 C6), H'
_chemical_formula_sum            'C18 H48 B10 N6 S'
_chemical_formula_weight         488.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   22.2424(5)
_cell_length_b                   22.2424(5)
_cell_length_c                   14.5434(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6231.0(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      73.38

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2518
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.334
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            73941
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         74.362
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16651
_reflns_number_gt                13230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16651
_refine_ls_number_parameters     967
_refine_ls_number_restraints     1097
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1139
_refine_ls_wR_factor_ref         0.3213
_refine_ls_wR_factor_gt          0.2926
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_restrained_S_all      1.302
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S7 S 0.0806(2) 0.9978(2) -0.1828(7) 0.0958(15) Uani 1 1 d . . . . .
B1 B 0.1717(9) 1.1534(8) -0.1991(14) 0.079(4) Uani 1 1 d . . . . .
H1 H 0.180263 1.202234 -0.233130 0.095 Uiso 1 1 calc R U . . .
B2 B 0.0835(7) 1.0856(7) -0.1686(14) 0.064(3) Uani 1 1 d D U . . .
H2 H 0.036678 1.090944 -0.180868 0.076 Uiso 1 1 calc R U . . .
B3 B 0.1398(11) 1.0709(10) -0.2638(13) 0.077(4) Uani 1 1 d D U . . .
H3 H 0.130333 1.069346 -0.339664 0.092 Uiso 1 1 calc R U . . .
B4 B 0.2262(8) 1.1078(13) -0.2193(14) 0.086(4) Uani 1 1 d . . . . .
H4 H 0.272277 1.128893 -0.266124 0.104 Uiso 1 1 calc R U . . .
B5 B 0.2303(9) 1.1494(9) -0.1162(12) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.279293 1.196587 -0.093412 0.081 Uiso 1 1 calc R U . . .
B6 B 0.1458(11) 1.1347(9) -0.0913(17) 0.086(4) Uani 1 1 d . . . . .
H6 H 0.141893 1.175918 -0.052045 0.104 Uiso 1 1 calc R U . . .
B8 B 0.1682(11) 1.0175(10) -0.2138(11) 0.074(4) Uani 1 1 d . . . . .
H8 H 0.166706 0.967666 -0.230480 0.089 Uiso 1 1 calc R U . . .
B9 B 0.2302(10) 1.0707(10) -0.1264(14) 0.084(4) Uani 1 1 d D . . . .
H9 H 0.262554 1.048832 -0.099565 0.101 Uiso 1 1 calc R U . . .
H12 H 0.180(3) 1.0372(14) -0.074(4) 0.101 Uiso 1 1 d D U . . .
B10 B 0.1711(13) 1.0840(9) -0.0396(13) 0.085(4) Uani 1 1 d D . . . .
H10 H 0.171485 1.065473 0.031905 0.102 Uiso 1 1 calc R U . . .
B11 B 0.0856(10) 1.0426(9) -0.0769(14) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.046571 1.004914 -0.027030 0.085 Uiso 1 1 calc R U . . .
S7A S 0.6685(2) 0.4142(3) 0.1498(7) 0.1098(17) Uani 1 1 d . U . . .
B1A B 0.5200(8) 0.3426(10) 0.0959(13) 0.076(3) Uani 1 1 d . . . . .
H1A H 0.473375 0.300393 0.060104 0.091 Uiso 1 1 calc R U . . .
B3A B 0.6052(10) 0.3644(10) 0.0624(16) 0.084(4) Uani 1 1 d D . . . .
H3A H 0.615126 0.332658 0.011357 0.100 Uiso 1 1 calc R U . . .
B4A B 0.5682(9) 0.4163(9) 0.0340(12) 0.077(4) Uani 1 1 d . . . . .
H4A H 0.558124 0.419226 -0.040880 0.092 Uiso 1 1 calc R U . . .
B5A B 0.5123(8) 0.4122(10) 0.1367(16) 0.082(4) Uani 1 1 d . . . . .
H5A H 0.464163 0.416294 0.135211 0.098 Uiso 1 1 calc R U . . .
B6A B 0.5197(7) 0.3502(9) 0.2073(13) 0.073(4) Uani 1 1 d . . . . .
H6A H 0.474247 0.308058 0.245008 0.088 Uiso 1 1 calc R U . . .
B2A B 0.5800(10) 0.3288(7) 0.1782(16) 0.076(3) Uani 1 1 d . U . . .
H2A H 0.577332 0.279577 0.201726 0.092 Uiso 1 1 calc R U . . .
B8A B 0.6539(8) 0.4693(9) 0.0790(13) 0.078(4) Uani 1 1 d D . . . .
H8A H 0.702881 0.519621 0.065928 0.094 Uiso 1 1 calc R U . . .
B9A B 0.5896(11) 0.4824(9) 0.1124(9) 0.082(5) Uani 1 1 d D . . . .
H9A H 0.607827 0.539162 0.105498 0.099 Uiso 1 1 calc R U . . .
H12A H 0.610(5) 0.501(4) 0.1931(12) 0.099 Uiso 1 1 d D U . . .
B10A B 0.5627(10) 0.4479(10) 0.2313(12) 0.075(4) Uani 1 1 d D . . . .
H10A H 0.569386 0.485884 0.286399 0.090 Uiso 1 1 calc R U . . .
B11A B 0.6064(12) 0.3976(11) 0.2595(17) 0.096(3) Uani 1 1 d . U . . .
H11A H 0.632691 0.411561 0.328191 0.115 Uiso 1 1 calc R U . . .
N1 N 0.2179(5) 0.8277(4) -0.2557(7) 0.0449(17) Uani 1 1 d . . . . .
H14 H 0.614(5) 0.835(3) 0.361(5) 0.054 Uiso 1 1 d D U . A -1
N2 N 0.3075(6) 0.9195(5) -0.1506(9) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.6036(4) 0.8704(4) 0.2929(7) 0.0411(16) Uani 1 1 d D . . . .
N4 N 0.5932(5) 0.9561(5) 0.1866(7) 0.053(2) Uani 1 1 d . . . . .
N5 N 0.5854(5) 0.5243(5) 0.7120(7) 0.0439(17) Uani 1 1 d D . . . .
H13 H 0.537(5) 0.478(5) 0.655(7) 0.053 Uiso 1 1 d D U . B -1
N6 N 0.6797(6) 0.6121(5) 0.8191(7) 0.056(2) Uani 1 1 d . . . . .
N7 N 0.4917(5) 0.4329(5) 0.5952(7) 0.0481(19) Uani 1 1 d D . . . .
N8 N 0.4028(6) 0.3439(7) 0.4889(8) 0.064(2) Uani 1 1 d . . . . .
N9 N 0.3805(6) 0.8538(7) 0.5936(9) 0.064(2) Uani 1 1 d . . . . .
N10 N 0.4741(4) 0.8533(5) 0.4900(7) 0.0434(16) Uani 1 1 d . . . . .
N11 N 0.1389(5) 0.9569(6) 0.2194(9) 0.060(2) Uani 1 1 d . . . . .
N12 N 0.0457(6) 0.8576(7) 0.1202(12) 0.076(3) Uani 1 1 d . . . . .
N13 N 0.4768(7) 0.2801(6) 0.7478(11) 0.086(4) Uani 1 1 d D . . . .
N14 N 0.4784(6) 0.1857(5) 0.8515(9) 0.062(2) Uani 1 1 d . . . . .
N15 N 0.9896(6) 0.7307(5) 0.8517(9) 0.060(2) Uani 1 1 d . . . . .
N16 N 0.8954(4) 0.7252(4) 0.9548(7) 0.0402(16) Uani 1 1 d D . . . .
H15 H 0.850(5) 0.722(6) 1.019(5) 0.048 Uiso 1 1 d D U . C -1
N17 N 0.8035(5) 0.7264(4) 0.0737(8) 0.0485(19) Uani 1 1 d . . . . .
N18 N 0.7145(6) 0.7304(5) 0.1772(9) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.1841(6) 0.8388(7) -0.1769(9) 0.057(3) Uani 1 1 d . . . . .
H1D H 0.154769 0.794084 -0.145183 0.069 Uiso 1 1 calc R U . . .
H1C H 0.153677 0.856559 -0.198481 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2361(7) 0.8893(7) -0.1111(9) 0.059(3) Uani 1 1 d . . . . .
H2D H 0.233532 0.865575 -0.052374 0.071 Uiso 1 1 calc R U . . .
H2C H 0.225697 0.926868 -0.098240 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2575(7) 0.8950(5) -0.3066(8) 0.053(2) Uani 1 1 d . . . . .
H3D H 0.225442 0.910571 -0.328920 0.064 Uiso 1 1 calc R U . . .
H3C H 0.281571 0.889276 -0.360251 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3108(7) 0.9489(6) -0.2392(10) 0.061(3) Uani 1 1 d . . . . .
H4D H 0.358116 0.967359 -0.264668 0.073 Uiso 1 1 calc R U . . .
H4C H 0.301964 0.988082 -0.232776 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2667(7) 0.8052(5) -0.2236(8) 0.052(2) Uani 1 1 d . . . . .
H5D H 0.289554 0.797549 -0.277105 0.062 Uiso 1 1 calc R U . . .
H5C H 0.240816 0.760762 -0.189777 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3212(7) 0.8599(6) -0.1611(9) 0.057(3) Uani 1 1 d . . . . .
H6D H 0.319693 0.839448 -0.100071 0.069 Uiso 1 1 calc R U . . .
H6C H 0.367937 0.876943 -0.187625 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6239(7) 0.9368(5) 0.3430(9) 0.055(3) Uani 1 1 d . . . . .
H7D H 0.671948 0.957191 0.366587 0.066 Uiso 1 1 calc R U . . .
H7C H 0.592409 0.927852 0.395760 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6188(8) 0.9874(6) 0.2739(10) 0.062(3) Uani 1 1 d . . . . .
H8D H 0.587575 1.002955 0.299500 0.075 Uiso 1 1 calc R U . . .
H8C H 0.665293 1.028842 0.265992 0.075 Uiso 1 1 calc R U . . .
C9 C 0.6502(8) 0.8869(10) 0.2125(10) 0.076(4) Uani 1 1 d . . . . .
H9D H 0.639439 0.843521 0.180055 0.091 Uiso 1 1 calc R U . . .
H9C H 0.699010 0.909602 0.233427 0.091 Uiso 1 1 calc R U . . .
C10 C 0.6404(8) 0.9365(10) 0.1449(9) 0.074(4) Uani 1 1 d . . . . .
H10D H 0.685806 0.978458 0.132741 0.089 Uiso 1 1 calc R U . . .
H10C H 0.621165 0.912540 0.085740 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5320(5) 0.8409(6) 0.2569(9) 0.052(2) Uani 1 1 d . . . . .
H11D H 0.498885 0.827092 0.308853 0.062 Uiso 1 1 calc R U . . .
H11C H 0.519778 0.799043 0.219854 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5263(6) 0.8940(7) 0.1980(9) 0.059(3) Uani 1 1 d . . . . .
H12D H 0.507477 0.873677 0.136945 0.071 Uiso 1 1 calc R U . . .
H12C H 0.493685 0.906353 0.227142 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6283(6) 0.4953(6) 0.7462(9) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.648287 0.482812 0.693709 0.059 Uiso 1 1 calc R U . . .
H13B H 0.599252 0.452751 0.782559 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6870(8) 0.5503(7) 0.8068(11) 0.067(3) Uani 1 1 d . . . . .
H14A H 0.686006 0.529918 0.867642 0.080 Uiso 1 1 calc R U . . .
H14B H 0.732375 0.564199 0.777816 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5514(7) 0.5392(10) 0.7894(11) 0.080(4) Uani 1 1 d D . . . .
H15A H 0.518647 0.495689 0.821423 0.096 Uiso 1 1 calc R U . . .
H15B H 0.525328 0.561450 0.766423 0.096 Uiso 1 1 calc R U . . .
C16 C 0.6106(8) 0.5894(9) 0.8568(9) 0.076(4) Uani 1 1 d D . . . .
H16A H 0.605764 0.630600 0.868975 0.091 Uiso 1 1 calc R U . . .
H16B H 0.605513 0.565386 0.915978 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6315(8) 0.5902(6) 0.6626(9) 0.066(3) Uani 1 1 d . . . . .
H17A H 0.603398 0.608906 0.635332 0.080 Uiso 1 1 calc R U . . .
H17B H 0.655967 0.581341 0.612202 0.080 Uiso 1 1 calc R U . . .
C18 C 0.6839(10) 0.6426(6) 0.7292(9) 0.076(4) Uani 1 1 d . . . . .
H18A H 0.731257 0.660717 0.704109 0.092 Uiso 1 1 calc R U . . .
H18B H 0.675543 0.682101 0.735811 0.092 Uiso 1 1 calc R U . . .
C19 C 0.4792(9) 0.4658(8) 0.5128(10) 0.073(4) Uani 1 1 d . . . . .
H19A H 0.461156 0.496235 0.533245 0.088 Uiso 1 1 calc R U . . .
H19B H 0.523728 0.495022 0.480456 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4294(8) 0.4134(8) 0.4489(9) 0.068(3) Uani 1 1 d . . . . .
H20A H 0.452514 0.416312 0.389540 0.081 Uiso 1 1 calc R U . . .
H20B H 0.390526 0.421988 0.437321 0.081 Uiso 1 1 calc R U . . .
C21 C 0.5180(7) 0.3887(7) 0.5587(9) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.529961 0.367230 0.609882 0.066 Uiso 1 1 calc R U . . .
H21B H 0.560313 0.416887 0.521601 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4603(8) 0.3312(8) 0.4977(10) 0.066(3) Uani 1 1 d . . . . .
H22A H 0.479303 0.331282 0.436166 0.079 Uiso 1 1 calc R U . . .
H22B H 0.444028 0.285139 0.526059 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4257(7) 0.3920(7) 0.6438(8) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.409861 0.423066 0.668891 0.066 Uiso 1 1 calc R U . . .
H23B H 0.431843 0.366695 0.695651 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3728(7) 0.3414(9) 0.5779(10) 0.069(3) Uani 1 1 d . . . . .
H24A H 0.352613 0.293846 0.603281 0.083 Uiso 1 1 calc R U . . .
H24B H 0.334805 0.352001 0.570897 0.083 Uiso 1 1 calc R U . . .
C25 C 0.3873(8) 0.8935(8) 0.5093(10) 0.066(3) Uani 1 1 d D . . . .
H25A H 0.403987 0.942672 0.524763 0.079 Uiso 1 1 calc R U . . .
H25B H 0.341572 0.874346 0.478643 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4401(6) 0.8882(8) 0.4435(9) 0.062(3) Uani 1 1 d D . . . .
H26A H 0.415554 0.861597 0.387823 0.074 Uiso 1 1 calc R U . . .
H26B H 0.475981 0.935328 0.423925 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4464(8) 0.8871(8) 0.6367(10) 0.068(3) Uani 1 1 d . . . . .
H27A H 0.444110 0.861723 0.693723 0.082 Uiso 1 1 calc R U . . .
H27B H 0.458423 0.934893 0.654193 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5024(6) 0.8903(6) 0.5751(8) 0.053(2) Uani 1 1 d . . . . .
H28A H 0.536556 0.939373 0.561353 0.063 Uiso 1 1 calc R U . . .
H28B H 0.527090 0.869788 0.607518 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3617(7) 0.7846(7) 0.5734(11) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.315498 0.760862 0.543540 0.081 Uiso 1 1 calc R U . . .
H29B H 0.358655 0.759641 0.631096 0.081 Uiso 1 1 calc R U . . .
C30 C 0.4148(6) 0.7827(6) 0.5101(10) 0.058(3) Uani 1 1 d . . . . .
H30A H 0.432696 0.754390 0.538936 0.070 Uiso 1 1 calc R U . . .
H30B H 0.391936 0.759929 0.451624 0.070 Uiso 1 1 calc R U . . .
C31 C 0.1097(8) 0.8917(8) 0.2696(14) 0.084(4) Uani 1 1 d D . . . .
H31A H 0.088055 0.895489 0.327090 0.101 Uiso 1 1 calc R U . . .
H31B H 0.147401 0.882281 0.286445 0.101 Uiso 1 1 calc R U . . .
C32 C 0.0539(9) 0.8297(7) 0.2105(13) 0.080(4) Uani 1 1 d D . . . .
H32A H 0.068854 0.795174 0.199901 0.096 Uiso 1 1 calc R U . . .
H32B H 0.008979 0.806498 0.243606 0.096 Uiso 1 1 calc R U . . .
C33 C 0.1702(7) 0.9472(10) 0.1360(13) 0.078(4) Uani 1 1 d . . . . .
H33A H 0.205254 0.934259 0.153260 0.094 Uiso 1 1 calc R U . . .
H33B H 0.194030 0.991433 0.101332 0.094 Uiso 1 1 calc R U . . .
C34 C 0.1144(9) 0.8900(10) 0.0742(17) 0.092(5) Uani 1 1 d . . . . .
H34A H 0.111822 0.910399 0.014811 0.110 Uiso 1 1 calc R U . . .
H34B H 0.127248 0.854159 0.061378 0.110 Uiso 1 1 calc R U . . .
C35 C 0.0837(6) 0.9693(7) 0.1961(13) 0.067(3) Uani 1 1 d . . . . .
H35A H 0.102766 1.014284 0.163594 0.081 Uiso 1 1 calc R U . . .
H35B H 0.060826 0.972123 0.253049 0.081 Uiso 1 1 calc R U . . .
C36 C 0.0310(8) 0.9122(8) 0.1357(15) 0.081(4) Uani 1 1 d . . . . .
H36A H -0.015367 0.892591 0.164638 0.098 Uiso 1 1 calc R U . . .
H36B H 0.029145 0.932267 0.075737 0.098 Uiso 1 1 calc R U . . .
C37 C 0.5436(9) 0.2958(7) 0.7770(15) 0.084(4) Uani 1 1 d . . . . .
H37A H 0.564974 0.340613 0.810290 0.101 Uiso 1 1 calc R U . . .
H37B H 0.572254 0.302312 0.721784 0.101 Uiso 1 1 calc R U . . .
C38 C 0.5465(8) 0.2434(7) 0.8372(15) 0.079(4) Uani 1 1 d . . . . .
H38A H 0.576140 0.227104 0.808261 0.095 Uiso 1 1 calc R U . . .
H38B H 0.567392 0.264754 0.897067 0.095 Uiso 1 1 calc R U . . .
C39 C 0.4475(10) 0.2128(8) 0.7028(13) 0.091(4) Uani 1 1 d D . . . .
H39A H 0.476109 0.217108 0.648310 0.109 Uiso 1 1 calc R U . . .
H39B H 0.400177 0.198976 0.680895 0.109 Uiso 1 1 calc R U . . .
C40 C 0.4438(8) 0.1564(6) 0.7652(11) 0.066(3) Uani 1 1 d . . . . .
H40A H 0.394595 0.121387 0.776964 0.080 Uiso 1 1 calc R U . . .
H40B H 0.466101 0.132774 0.734653 0.080 Uiso 1 1 calc R U . . .
C41 C 0.4417(11) 0.2718(10) 0.8344(14) 0.096(6) Uani 1 1 d D . . . .
H41A H 0.393171 0.259787 0.821799 0.116 Uiso 1 1 calc R U . . .
H41B H 0.464574 0.316786 0.867326 0.116 Uiso 1 1 calc R U . . .
C42 C 0.4409(13) 0.2170(11) 0.8959(14) 0.096(5) Uani 1 1 d . . . . .
H42A H 0.463339 0.238071 0.955322 0.115 Uiso 1 1 calc R U . . .
H42B H 0.392395 0.180629 0.908415 0.115 Uiso 1 1 calc R U . . .
C43 C 0.9177(7) 0.6838(6) 0.8097(10) 0.061(3) Uani 1 1 d . . . . .
H43A H 0.914410 0.702807 0.749538 0.073 Uiso 1 1 calc R U . . .
H43B H 0.910843 0.636805 0.799373 0.073 Uiso 1 1 calc R U . . .
C44 C 0.8612(7) 0.6792(7) 0.8738(11) 0.066(3) Uani 1 1 d . . . . .
H44A H 0.831888 0.694231 0.841138 0.079 Uiso 1 1 calc R U . . .
H44B H 0.831172 0.630674 0.894500 0.079 Uiso 1 1 calc R U . . .
C45 C 0.9986(6) 0.7969(5) 0.8630(10) 0.050(2) Uani 1 1 d . . . . .
H45A H 0.998177 0.816290 0.801922 0.060 Uiso 1 1 calc R U . . .
H45B H 1.044590 0.827404 0.891282 0.060 Uiso 1 1 calc R U . . .
C46 C 0.9421(5) 0.7970(5) 0.9235(9) 0.046(2) Uani 1 1 d . . . . .
H46A H 0.963486 0.827940 0.977047 0.055 Uiso 1 1 calc R U . . .
H46B H 0.915712 0.813984 0.887820 0.055 Uiso 1 1 calc R U . . .
C47 C 0.9902(9) 0.7010(9) 0.9397(11) 0.077(4) Uani 1 1 d . . . . .
H47A H 1.037135 0.727865 0.966922 0.092 Uiso 1 1 calc R U . . .
H47B H 0.980335 0.652784 0.930260 0.092 Uiso 1 1 calc R U . . .
C48 C 0.9374(7) 0.7003(7) 1.0066(11) 0.061(3) Uani 1 1 d . . . . .
H48A H 0.906857 0.652718 1.030165 0.073 Uiso 1 1 calc R U . . .
H48B H 0.961278 0.731284 1.059328 0.073 Uiso 1 1 calc R U . . .
C49 C 0.8318(6) 0.7969(6) 0.1065(10) 0.057(3) Uani 1 1 d . . . . .
H49A H 0.843623 0.828930 0.053565 0.068 Uiso 1 1 calc R U . . .
H49B H 0.874785 0.810793 0.141904 0.068 Uiso 1 1 calc R U . . .
C50 C 0.7781(9) 0.8017(7) 0.1680(11) 0.075(4) Uani 1 1 d . . . . .
H50A H 0.798297 0.819572 0.229449 0.091 Uiso 1 1 calc R U . . .
H50B H 0.764901 0.834257 0.140499 0.091 Uiso 1 1 calc R U . . .
C51 C 0.7865(11) 0.6770(8) 0.1467(12) 0.085(4) Uani 1 1 d . . . . .
H51A H 0.829506 0.685185 0.177888 0.102 Uiso 1 1 calc R U . . .
H51B H 0.763100 0.629345 0.121061 0.102 Uiso 1 1 calc R U . . .
C52 C 0.7369(10) 0.6844(7) 0.2183(10) 0.080(4) Uani 1 1 d . . . . .
H52A H 0.696121 0.638304 0.231546 0.096 Uiso 1 1 calc R U . . .
H52B H 0.761959 0.704369 0.276641 0.096 Uiso 1 1 calc R U . . .
C53 C 0.7402(6) 0.7055(6) 0.0242(10) 0.060(3) Uani 1 1 d . . . . .
H53A H 0.722617 0.658369 -0.001218 0.072 Uiso 1 1 calc R U . . .
H53B H 0.749363 0.737740 -0.027726 0.072 Uiso 1 1 calc R U . . .
C54 C 0.6863(7) 0.7057(8) 0.0865(10) 0.072(3) Uani 1 1 d . . . . .
H54A H 0.669828 0.735843 0.060018 0.086 Uiso 1 1 calc R U . . .
H54B H 0.646112 0.657995 0.091120 0.086 Uiso 1 1 calc R U . . .
S7B S 0.2467(3) 0.6625(2) 0.2243(6) 0.0924(12) Uani 1 1 d . U . . .
B1B B 0.3031(10) 0.8177(8) 0.2482(12) 0.086(4) Uani 1 1 d D . . . .
H1B H 0.335800 0.865527 0.289845 0.104 Uiso 1 1 calc R U . . .
B2B B 0.3326(8) 0.7520(9) 0.2131(13) 0.076(3) Uani 1 1 d D U . . .
H2B H 0.384453 0.757128 0.227731 0.091 Uiso 1 1 calc R U . . .
B3B B 0.2598(9) 0.7401(9) 0.3078(11) 0.071(3) Uani 1 1 d D . . . .
H3B H 0.268020 0.741177 0.383863 0.085 Uiso 1 1 calc R U . . .
B4B B 0.2066(11) 0.7714(11) 0.2577(13) 0.081(4) Uani 1 1 d D . . . .
H4B H 0.174821 0.787242 0.300145 0.098 Uiso 1 1 calc R U . . .
B5B B 0.2546(10) 0.8159(9) 0.1495(12) 0.073(3) Uani 1 1 d D U . . .
H5B H 0.257449 0.864912 0.124743 0.088 Uiso 1 1 calc R U . . .
B6B B 0.3248(9) 0.8042(9) 0.1343(13) 0.082(4) Uani 1 1 d D U . . .
H6B H 0.372017 0.847124 0.100340 0.098 Uiso 1 1 calc R U . . .
B8B B 0.1814(10) 0.6836(9) 0.2509(14) 0.084(4) Uani 1 1 d . . . . .
H8B H 0.133230 0.633648 0.267982 0.101 Uiso 1 1 calc R U . . .
B9B B 0.1773(10) 0.7366(10) 0.1415(13) 0.078(4) Uani 1 1 d D . . . .
H9B H 0.127815 0.714772 0.101371 0.093 Uiso 1 1 calc R U . . .
B10B B 0.2462(8) 0.7486(8) 0.0724(12) 0.072(3) Uani 1 1 d D . . . .
H10B H 0.228138 0.728102 0.001298 0.087 Uiso 1 1 calc R U . . .
H12B H 0.195(3) 0.6962(10) 0.107(5) 0.087 Uiso 1 1 d D U . . .
B11B B 0.2968(9) 0.7124(9) 0.1215(14) 0.074(2) Uani 1 1 d D U . . .
H11B H 0.305196 0.677587 0.074087 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S7 B11 1.807(19) . ?
S7 B8 1.83(2) . ?
S7 B3 1.90(2) . ?
S7 B2 1.933(13) . ?
B1 B6 1.65(3) . ?
B1 B5 1.81(2) . ?
B1 B2 1.83(2) . ?
B1 B3 1.86(2) . ?
B1 B4 1.95(3) . ?
B1 H1 1.1200 . ?
B2 B11 1.66(2) . ?
B2 B6 1.69(3) . ?
B2 B3 2.00(2) . ?
B2 H2 1.1200 . ?
B3 B8 1.76(2) . ?
B3 B4 1.79(2) . ?
B3 H3 1.1200 . ?
B4 B9 1.61(3) . ?
B4 B5 1.74(3) . ?
B4 B8 1.76(3) . ?
B4 H4 1.1200 . ?
B5 B9 1.76(3) . ?
B5 B6 1.78(3) . ?
B5 B10 1.78(3) . ?
B5 H5 1.1200 . ?
B6 B10 1.67(3) . ?
B6 B11 1.81(3) . ?
B6 H6 1.1200 . ?
B8 B9 1.81(3) . ?
B8 H8 1.1200 . ?
B9 B10 1.95(3) . ?
B9 H9 1.1200 . ?
B9 H12 1.2500(15) . ?
B10 B11 1.73(3) . ?
B10 H12 1.253(15) . ?
B10 H10 1.1200 . ?
B11 H11 1.1200 . ?
S7A B8A 1.75(2) . ?
S7A B3A 1.807(19) . ?
S7A B2A 1.979(19) . ?
S7A B11A 2.02(3) . ?
B1A B6A 1.63(2) . ?
B1A B4A 1.70(2) . ?
B1A B5A 1.74(3) . ?
B1A B3A 1.77(3) . ?
B1A B2A 1.93(2) . ?
B1A H1A 1.1200 . ?
B3A B4A 1.77(3) . ?
B3A B2A 1.83(3) . ?
B3A B8A 2.04(2) . ?
B3A H3A 1.1200 . ?
B4A B9A 1.73(3) . ?
B4A B8A 1.79(2) . ?
B4A B5A 1.92(3) . ?
B4A H4A 1.1200 . ?
B5A B9A 1.68(2) . ?
B5A B10A 1.70(3) . ?
B5A B6A 1.79(2) . ?
B5A H5A 1.1200 . ?
B6A B2A 1.68(3) . ?
B6A B11A 1.84(2) . ?
B6A B10A 1.92(3) . ?
B6A H6A 1.1200 . ?
B2A B11A 1.78(3) . ?
B2A H2A 1.1200 . ?
B8A B9A 1.67(3) . ?
B8A H8A 1.1200 . ?
B9A B10A 1.87(2) . ?
B9A H9A 1.1200 . ?
B9A H12A 1.2500(15) . ?
B10A B11A 1.86(3) . ?
B10A H12A 1.248(15) . ?
B10A H10A 1.1200 . ?
B11A H11A 1.1200 . ?
N1 C1 1.458(13) . ?
N1 C5 1.479(15) . ?
N1 C3 1.499(11) . ?
N2 C4 1.429(17) . ?
N2 C2 1.495(16) . ?
N2 C6 1.510(15) . ?
N3 C9 1.481(14) . ?
N3 C11 1.483(11) . ?
N3 C7 1.500(13) . ?
N3 H14 1.351(14) . ?
N4 C8 1.423(15) . ?
N4 C12 1.446(15) . ?
N4 C10 1.455(18) . ?
N5 C13 1.481(12) . ?
N5 C15 1.482(14) . ?
N5 C17 1.488(15) . ?
N5 H13 1.33(2) . ?
N6 C18 1.453(15) . ?
N6 C16 1.463(19) . ?
N6 C14 1.474(14) . ?
N7 C23 1.465(16) . ?
N7 C21 1.471(14) . ?
N7 C19 1.502(13) . ?
N7 H13 1.34(2) . ?
N8 C24 1.444(17) . ?
N8 C22 1.448(17) . ?
N8 C20 1.469(19) . ?
N9 C29 1.411(19) . ?
N9 C27 1.42(2) . ?
N9 C25 1.473(16) . ?
N10 C28 1.445(13) . ?
N10 C26 1.489(14) . ?
N10 C30 1.490(14) . ?
N11 C35 1.428(14) . ?
N11 C31 1.46(2) . ?
N11 C33 1.466(18) . ?
N12 C36 1.426(19) . ?
N12 C34 1.48(2) . ?
N12 C32 1.50(2) . ?
N13 C37 1.41(2) . ?
N13 C41 1.444(13) . ?
N13 C39 1.455(13) . ?
N14 C38 1.429(18) . ?
N14 C40 1.445(19) . ?
N14 C42 1.47(2) . ?
N15 C45 1.392(14) . ?
N15 C47 1.443(18) . ?
N15 C43 1.534(17) . ?
N16 C46 1.474(12) . ?
N16 C44 1.495(14) . ?
N16 C48 1.505(14) . ?
N16 H15 1.350(13) . ?
N17 C53 1.435(16) . ?
N17 C51 1.437(18) . ?
N17 C49 1.448(13) . ?
N18 C54 1.447(17) . ?
N18 C52 1.47(2) . ?
N18 C50 1.513(16) . ?
C1 C2 1.488(17) . ?
C1 H1D 0.9900 . ?
C1 H1C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 H2C 0.9900 . ?
C3 C4 1.543(17) . ?
C3 H3D 0.9900 . ?
C3 H3C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 H4C 0.9900 . ?
C5 C6 1.517(15) . ?
C5 H5D 0.9900 . ?
C5 H5C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 H6C 0.9900 . ?
C7 C8 1.556(14) . ?
C7 H7D 0.9900 . ?
C7 H7C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 H8C 0.9900 . ?
C9 C10 1.57(2) . ?
C9 H9D 0.9900 . ?
C9 H9C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 H10C 0.9900 . ?
C11 C12 1.514(15) . ?
C11 H11D 0.9900 . ?
C11 H11C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 H12C 0.9900 . ?
C13 C14 1.543(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.572(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.469(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.557(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.498(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.566(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.509(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.515(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.571(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.55(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.507(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.49(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.52(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.51(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.526(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.534(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.519(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.539(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.58(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.503(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
S7B B8B 1.78(2) . ?
S7B B11B 1.86(2) . ?
S7B B2B 1.959(18) . ?
S7B B3B 2.009(17) . ?
B1B B3B 1.73(2) . ?
B1B B5B 1.78(2) . ?
B1B B6B 1.79(2) . ?
B1B B4B 1.86(2) . ?
B1B B2B 1.95(2) . ?
B1B H1B 1.1200 . ?
B2B B11B 1.58(3) . ?
B2B B6B 1.70(2) . ?
B2B B3B 2.04(2) . ?
B2B H2B 1.1200 . ?
B3B B8B 1.76(3) . ?
B3B B4B 1.80(2) . ?
B3B H3B 1.1200 . ?
B4B B8B 1.74(3) . ?
B4B B9B 1.84(3) . ?
B4B B5B 1.88(3) . ?
B4B H4B 1.1200 . ?
B5B B6B 1.72(2) . ?
B5B B9B 1.75(3) . ?
B5B B10B 1.80(3) . ?
B5B H5B 1.1200 . ?
B6B B10B 1.80(2) . ?
B6B B11B 1.82(2) . ?
B6B H6B 1.1200 . ?
B8B B9B 2.01(3) . ?
B8B H8B 1.1200 . ?
B9B B10B 1.74(3) . ?
B9B H9B 1.1200 . ?
B9B H12B 1.2500(15) . ?
B10B B11B 1.83(2) . ?
B10B H10B 1.1200 . ?
B10B H12B 1.258(15) . ?
B11B H11B 1.1200 . ?

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
B11 S7 B8 108.3(8) . . ?
B11 S7 B3 103.4(8) . . ?
B8 S7 B3 56.1(8) . . ?
B11 S7 B2 52.4(7) . . ?
B8 S7 B2 106.9(7) . . ?
B3 S7 B2 62.9(7) . . ?
B6 B1 B5 61.6(11) . . ?
B6 B1 B2 57.8(11) . . ?
B5 B1 B2 107.4(12) . . ?
B6 B1 B3 108.6(12) . . ?
B5 B1 B3 102.6(12) . . ?
B2 B1 B3 65.6(9) . . ?
B6 B1 B4 104.0(12) . . ?
B5 B1 B4 54.9(10) . . ?
B2 B1 B4 107.2(10) . . ?
B3 B1 B4 56.0(9) . . ?
B6 B1 H1 122.2 . . ?
B5 B1 H1 124.4 . . ?
B2 B1 H1 119.8 . . ?
B3 B1 H1 121.9 . . ?
B4 B1 H1 126.0 . . ?
B11 B2 B6 65.6(12) . . ?
B11 B2 B1 110.0(11) . . ?
B6 B2 B1 55.7(11) . . ?
B11 B2 S7 59.9(7) . . ?
B6 B2 S7 109.0(8) . . ?
B1 B2 S7 106.7(9) . . ?
B11 B2 B3 105.2(9) . . ?
B6 B2 B3 100.8(10) . . ?
B1 B2 B3 57.8(9) . . ?
S7 B2 B3 57.9(7) . . ?
B11 B2 H2 119.0 . . ?
B6 B2 H2 122.9 . . ?
B1 B2 H2 123.0 . . ?
S7 B2 H2 121.8 . . ?
B3 B2 H2 126.7 . . ?
B8 B3 B4 59.6(12) . . ?
B8 B3 B1 111.6(11) . . ?
B4 B3 B1 64.6(12) . . ?
B8 B3 S7 59.7(9) . . ?
B4 B3 S7 107.0(11) . . ?
B1 B3 S7 106.8(11) . . ?
B8 B3 B2 106.8(11) . . ?
B4 B3 B2 106.9(11) . . ?
B1 B3 B2 56.6(9) . . ?
S7 B3 B2 59.3(7) . . ?
B8 B3 H3 120.9 . . ?
B4 B3 H3 120.8 . . ?
B1 B3 H3 120.1 . . ?
S7 B3 H3 123.0 . . ?
B2 B3 H3 124.2 . . ?
B9 B4 B5 63.1(11) . . ?
B9 B4 B8 64.8(13) . . ?
B5 B4 B8 112.3(13) . . ?
B9 B4 B3 113.0(15) . . ?
B5 B4 B3 108.4(13) . . ?
B8 B4 B3 59.2(10) . . ?
B9 B4 B1 110.4(13) . . ?
B5 B4 B1 58.4(10) . . ?
B8 B4 B1 107.1(10) . . ?
B3 B4 B1 59.4(9) . . ?
B9 B4 H4 116.8 . . ?
B5 B4 H4 120.5 . . ?
B8 B4 H4 120.0 . . ?
B3 B4 H4 121.3 . . ?
B1 B4 H4 123.4 . . ?
B4 B5 B9 54.8(12) . . ?
B4 B5 B6 107.9(11) . . ?
B9 B5 B6 111.1(12) . . ?
B4 B5 B10 106.5(12) . . ?
B9 B5 B10 66.9(12) . . ?
B6 B5 B10 55.9(12) . . ?
B4 B5 B1 66.7(11) . . ?
B9 B5 B1 110.6(11) . . ?
B6 B5 B1 54.7(11) . . ?
B10 B5 B1 101.5(13) . . ?
B4 B5 H5 121.4 . . ?
B9 B5 H5 118.4 . . ?
B6 B5 H5 123.8 . . ?
B10 B5 H5 123.7 . . ?
B1 B5 H5 122.5 . . ?
B1 B6 B10 113.9(14) . . ?
B1 B6 B2 66.5(11) . . ?
B10 B6 B2 107.9(11) . . ?
B1 B6 B5 63.6(11) . . ?
B10 B6 B5 62.2(12) . . ?
B2 B6 B5 115.7(13) . . ?
B1 B6 B11 111.3(12) . . ?
B10 B6 B11 59.6(11) . . ?
B2 B6 B11 56.2(10) . . ?
B5 B6 B11 110.3(10) . . ?
B1 B6 H6 116.0 . . ?
B10 B6 H6 120.9 . . ?
B2 B6 H6 119.6 . . ?
B5 B6 H6 117.4 . . ?
B11 B6 H6 123.4 . . ?
B3 B8 B4 61.1(11) . . ?
B3 B8 B9 105.3(12) . . ?
B4 B8 B9 53.5(11) . . ?
B3 B8 S7 64.2(9) . . ?
B4 B8 S7 111.7(10) . . ?
B9 B8 S7 110.9(10) . . ?
B3 B8 H8 137.4 . . ?
B4 B8 H8 139.5 . . ?
B9 B8 H8 115.7 . . ?
S7 B8 H8 108.4 . . ?
B4 B9 B5 62.1(12) . . ?
B4 B9 B8 61.7(12) . . ?
B5 B9 B8 109.3(12) . . ?
B4 B9 B10 104.5(13) . . ?
B5 B9 B10 57.2(10) . . ?
B8 B9 B10 101.6(12) . . ?
B4 B9 H9 136.7 . . ?
B5 B9 H9 136.3 . . ?
B8 B9 H9 113.9 . . ?
B10 B9 H9 118.0 . . ?
B4 B9 H12 124(4) . . ?
B5 B9 H12 95.5(19) . . ?
B8 B9 H12 83(4) . . ?
B10 B9 H12 38.9(13) . . ?
H9 B9 H12 96.1 . . ?
B6 B10 B11 64.4(13) . . ?
B6 B10 B5 61.9(11) . . ?
B11 B10 B5 113.9(13) . . ?
B6 B10 B9 107.0(14) . . ?
B11 B10 B9 111.1(11) . . ?
B5 B10 B9 55.9(11) . . ?
B6 B10 H12 129(4) . . ?
B11 B10 H12 91(3) . . ?
B5 B10 H12 94(2) . . ?
B9 B10 H12 38.8(11) . . ?
B6 B10 H10 137.3 . . ?
B11 B10 H10 107.7 . . ?
B5 B10 H10 137.9 . . ?
B9 B10 H10 114.5 . . ?
H12 B10 H10 91.6 . . ?
B2 B11 B10 106.6(12) . . ?
B2 B11 S7 67.7(9) . . ?
B10 B11 S7 108.0(10) . . ?
B2 B11 B6 58.2(10) . . ?
B10 B11 B6 56.1(11) . . ?
S7 B11 B6 109.4(11) . . ?
B2 B11 H11 136.0 . . ?
B10 B11 H11 115.3 . . ?
S7 B11 H11 109.2 . . ?
B6 B11 H11 141.1 . . ?
B8A S7A B3A 69.8(9) . . ?
B8A S7A B2A 110.5(7) . . ?
B3A S7A B2A 57.5(10) . . ?
B8A S7A B11A 104.0(9) . . ?
B3A S7A B11A 101.0(9) . . ?
B2A S7A B11A 53.0(9) . . ?
B6A B1A B4A 117.4(14) . . ?
B6A B1A B5A 64.0(12) . . ?
B4A B1A B5A 67.6(12) . . ?
B6A B1A B3A 107.7(12) . . ?
B4A B1A B3A 61.2(11) . . ?
B5A B1A B3A 114.6(12) . . ?
B6A B1A B2A 55.8(11) . . ?
B4A B1A B2A 109.3(11) . . ?
B5A B1A B2A 108.2(12) . . ?
B3A B1A B2A 59.0(11) . . ?
B6A B1A H1A 120.0 . . ?
B4A B1A H1A 115.7 . . ?
B5A B1A H1A 116.2 . . ?
B3A B1A H1A 121.1 . . ?
B2A B1A H1A 125.5 . . ?
B4A B3A B1A 57.4(10) . . ?
B4A B3A S7A 103.9(10) . . ?
B1A B3A S7A 111.9(12) . . ?
B4A B3A B2A 110.8(13) . . ?
B1A B3A B2A 64.7(11) . . ?
S7A B3A B2A 66.0(10) . . ?
B4A B3A B8A 55.6(9) . . ?
B1A B3A B8A 99.5(12) . . ?
S7A B3A B8A 53.8(7) . . ?
B2A B3A B8A 105.1(12) . . ?
B4A B3A H3A 124.0 . . ?
B1A B3A H3A 122.0 . . ?
S7A B3A H3A 120.9 . . ?
B2A B3A H3A 116.9 . . ?
B8A B3A H3A 129.9 . . ?
B1A B4A B9A 104.1(12) . . ?
B1A B4A B3A 61.5(11) . . ?
B9A B4A B3A 112.4(12) . . ?
B1A B4A B8A 113.1(12) . . ?
B9A B4A B8A 56.6(11) . . ?
B3A B4A B8A 69.8(11) . . ?
B1A B4A B5A 57.3(10) . . ?
B9A B4A B5A 54.7(10) . . ?
B3A B4A B5A 106.8(12) . . ?
B8A B4A B5A 101.4(11) . . ?
B1A B4A H4A 121.6 . . ?
B9A B4A H4A 124.7 . . ?
B3A B4A H4A 115.9 . . ?
B8A B4A H4A 119.6 . . ?
B5A B4A H4A 128.1 . . ?
B9A B5A B10A 66.9(11) . . ?
B9A B5A B1A 104.2(13) . . ?
B10A B5A B1A 110.8(13) . . ?
B9A B5A B6A 113.0(12) . . ?
B10A B5A B6A 66.6(12) . . ?
B1A B5A B6A 54.8(10) . . ?
B9A B5A B4A 57.0(10) . . ?
B10A B5A B4A 110.4(11) . . ?
B1A B5A B4A 55.1(10) . . ?
B6A B5A B4A 100.2(12) . . ?
B9A B5A H5A 119.6 . . ?
B10A B5A H5A 114.3 . . ?
B1A B5A H5A 126.0 . . ?
B6A B5A H5A 122.3 . . ?
B4A B5A H5A 127.2 . . ?
B1A B6A B2A 71.1(13) . . ?
B1A B6A B5A 61.1(12) . . ?
B2A B6A B5A 117.8(12) . . ?
B1A B6A B11A 114.4(13) . . ?
B2A B6A B11A 60.7(12) . . ?
B5A B6A B11A 105.6(12) . . ?
B1A B6A B10A 105.8(11) . . ?
B2A B6A B10A 110.4(11) . . ?
B5A B6A B10A 54.4(10) . . ?
B11A B6A B10A 59.3(10) . . ?
B1A B6A H6A 116.7 . . ?
B2A B6A H6A 113.6 . . ?
B5A B6A H6A 122.2 . . ?
B11A B6A H6A 121.9 . . ?
B10A B6A H6A 126.1 . . ?
B6A B2A B11A 63.9(12) . . ?
B6A B2A B3A 102.9(10) . . ?
B11A B2A B3A 109.9(12) . . ?
B6A B2A B1A 53.1(9) . . ?
B11A B2A B1A 103.4(11) . . ?
B3A B2A B1A 56.3(9) . . ?
B6A B2A S7A 109.4(9) . . ?
B11A B2A S7A 64.7(10) . . ?
B3A B2A S7A 56.5(8) . . ?
B1A B2A S7A 98.8(9) . . ?
B6A B2A H2A 122.6 . . ?
B11A B2A H2A 118.1 . . ?
B3A B2A H2A 124.0 . . ?
B1A B2A H2A 130.0 . . ?
S7A B2A H2A 122.8 . . ?
B9A B8A S7A 115.2(10) . . ?
B9A B8A B4A 59.9(12) . . ?
S7A B8A B4A 105.2(10) . . ?
B9A B8A B3A 102.9(11) . . ?
S7A B8A B3A 56.4(8) . . ?
B4A B8A B3A 54.6(10) . . ?
B9A B8A H8A 111.4 . . ?
S7A B8A H8A 111.7 . . ?
B4A B8A H8A 141.2 . . ?
B3A B8A H8A 144.9 . . ?
B8A B9A B5A 117.8(14) . . ?
B8A B9A B4A 63.6(11) . . ?
B5A B9A B4A 68.3(13) . . ?
B8A B9A B10A 108.9(12) . . ?
B5A B9A B10A 56.9(11) . . ?
B4A B9A B10A 111.4(12) . . ?
B8A B9A H9A 108.2 . . ?
B5A B9A H9A 133.7 . . ?
B4A B9A H9A 133.7 . . ?
B10A B9A H9A 114.1 . . ?
B8A B9A H12A 98(7) . . ?
B5A B9A H12A 98(2) . . ?
B4A B9A H12A 143(6) . . ?
B10A B9A H12A 41.7(10) . . ?
H9A B9A H12A 81.0 . . ?
B5A B10A B11A 108.6(14) . . ?
B5A B10A B9A 56.2(10) . . ?
B11A B10A B9A 107.2(13) . . ?
B5A B10A B6A 59.0(10) . . ?
B11A B10A B6A 58.2(10) . . ?
B9A B10A B6A 100.0(12) . . ?
B5A B10A H12A 97(2) . . ?
B11A B10A H12A 103(8) . . ?
B9A B10A H12A 41.7(8) . . ?
B6A B10A H12A 134(5) . . ?
B5A B10A H10A 137.7 . . ?
B11A B10A H10A 112.6 . . ?
B9A B10A H10A 117.3 . . ?
B6A B10A H10A 142.0 . . ?
H12A B10A H10A 82.6 . . ?
B2A B11A B6A 55.4(11) . . ?
B2A B11A B10A 108.8(12) . . ?
B6A B11A B10A 62.5(11) . . ?
B2A B11A S7A 62.3(11) . . ?
B6A B11A S7A 101.8(12) . . ?
B10A B11A S7A 103.4(12) . . ?
B2A B11A H11A 137.0 . . ?
B6A B11A H11A 141.3 . . ?
B10A B11A H11A 112.8 . . ?
S7A B11A H11A 116.1 . . ?
C1 N1 C5 109.7(8) . . ?
C1 N1 C3 108.2(8) . . ?
C5 N1 C3 109.3(9) . . ?
C4 N2 C2 110.7(10) . . ?
C4 N2 C6 108.8(10) . . ?
C2 N2 C6 106.2(10) . . ?
C9 N3 C11 107.1(9) . . ?
C9 N3 C7 108.1(10) . . ?
C11 N3 C7 109.5(9) . . ?
C9 N3 H14 115(5) . . ?
C11 N3 H14 118(4) . . ?
C7 N3 H14 99(3) . . ?
C8 N4 C12 109.5(9) . . ?
C8 N4 C10 110.3(11) . . ?
C12 N4 C10 108.3(12) . . ?
C13 N5 C15 110.7(9) . . ?
C13 N5 C17 108.3(9) . . ?
C15 N5 C17 108.9(10) . . ?
C13 N5 H13 109(6) . . ?
C15 N5 H13 110(6) . . ?
C17 N5 H13 110(6) . . ?
C18 N6 C16 108.1(12) . . ?
C18 N6 C14 108.3(9) . . ?
C16 N6 C14 108.1(12) . . ?
C23 N7 C21 111.6(9) . . ?
C23 N7 C19 108.4(9) . . ?
C21 N7 C19 105.6(9) . . ?
C23 N7 H13 107(6) . . ?
C21 N7 H13 110(6) . . ?
C19 N7 H13 114(6) . . ?
C24 N8 C22 110.4(10) . . ?
C24 N8 C20 109.4(11) . . ?
C22 N8 C20 108.0(12) . . ?
C29 N9 C27 109.1(11) . . ?
C29 N9 C25 111.4(11) . . ?
C27 N9 C25 106.6(12) . . ?
C28 N10 C26 106.5(9) . . ?
C28 N10 C30 109.6(9) . . ?
C26 N10 C30 103.1(9) . . ?
C35 N11 C31 108.3(11) . . ?
C35 N11 C33 110.4(12) . . ?
C31 N11 C33 106.1(13) . . ?
C36 N12 C34 106.0(14) . . ?
C36 N12 C32 109.9(14) . . ?
C34 N12 C32 106.7(14) . . ?
C37 N13 C41 101.9(15) . . ?
C37 N13 C39 105.5(12) . . ?
C41 N13 C39 109.0(13) . . ?
C38 N14 C40 111.4(12) . . ?
C38 N14 C42 103.7(13) . . ?
C40 N14 C42 107.2(13) . . ?
C45 N15 C47 110.5(10) . . ?
C45 N15 C43 108.4(10) . . ?
C47 N15 C43 106.6(11) . . ?
C46 N16 C44 109.9(9) . . ?
C46 N16 C48 108.8(8) . . ?
C44 N16 C48 109.8(9) . . ?
C46 N16 H15 112(5) . . ?
C44 N16 H15 113(5) . . ?
C48 N16 H15 102(4) . . ?
C53 N17 C51 106.4(11) . . ?
C53 N17 C49 109.9(10) . . ?
C51 N17 C49 113.1(11) . . ?
C54 N18 C52 109.8(11) . . ?
C54 N18 C50 108.5(11) . . ?
C52 N18 C50 107.6(13) . . ?
N1 C1 C2 111.2(9) . . ?
N1 C1 H1D 109.4 . . ?
C2 C1 H1D 109.4 . . ?
N1 C1 H1C 109.4 . . ?
C2 C1 H1C 109.4 . . ?
H1D C1 H1C 108.0 . . ?
C1 C2 N2 110.0(9) . . ?
C1 C2 H2D 109.7 . . ?
N2 C2 H2D 109.7 . . ?
C1 C2 H2C 109.7 . . ?
N2 C2 H2C 109.7 . . ?
H2D C2 H2C 108.2 . . ?
N1 C3 C4 107.5(8) . . ?
N1 C3 H3D 110.2 . . ?
C4 C3 H3D 110.2 . . ?
N1 C3 H3C 110.2 . . ?
C4 C3 H3C 110.2 . . ?
H3D C3 H3C 108.5 . . ?
N2 C4 C3 111.9(8) . . ?
N2 C4 H4D 109.2 . . ?
C3 C4 H4D 109.2 . . ?
N2 C4 H4C 109.2 . . ?
C3 C4 H4C 109.2 . . ?
H4D C4 H4C 107.9 . . ?
N1 C5 C6 110.2(9) . . ?
N1 C5 H5D 109.6 . . ?
C6 C5 H5D 109.6 . . ?
N1 C5 H5C 109.6 . . ?
C6 C5 H5C 109.6 . . ?
H5D C5 H5C 108.1 . . ?
N2 C6 C5 109.5(10) . . ?
N2 C6 H6D 109.8 . . ?
C5 C6 H6D 109.8 . . ?
N2 C6 H6C 109.8 . . ?
C5 C6 H6C 109.8 . . ?
H6D C6 H6C 108.2 . . ?
N3 C7 C8 107.7(8) . . ?
N3 C7 H7D 110.2 . . ?
C8 C7 H7D 110.2 . . ?
N3 C7 H7C 110.2 . . ?
C8 C7 H7C 110.2 . . ?
H7D C7 H7C 108.5 . . ?
N4 C8 C7 112.2(9) . . ?
N4 C8 H8D 109.2 . . ?
C7 C8 H8D 109.2 . . ?
N4 C8 H8C 109.2 . . ?
C7 C8 H8C 109.2 . . ?
H8D C8 H8C 107.9 . . ?
N3 C9 C10 110.1(10) . . ?
N3 C9 H9D 109.6 . . ?
C10 C9 H9D 109.6 . . ?
N3 C9 H9C 109.6 . . ?
C10 C9 H9C 109.6 . . ?
H9D C9 H9C 108.2 . . ?
N4 C10 C9 108.9(9) . . ?
N4 C10 H10D 109.9 . . ?
C9 C10 H10D 109.9 . . ?
N4 C10 H10C 109.9 . . ?
C9 C10 H10C 109.9 . . ?
H10D C10 H10C 108.3 . . ?
N3 C11 C12 110.2(9) . . ?
N3 C11 H11D 109.6 . . ?
C12 C11 H11D 109.6 . . ?
N3 C11 H11C 109.6 . . ?
C12 C11 H11C 109.6 . . ?
H11D C11 H11C 108.1 . . ?
N4 C12 C11 111.3(9) . . ?
N4 C12 H12D 109.4 . . ?
C11 C12 H12D 109.4 . . ?
N4 C12 H12C 109.4 . . ?
C11 C12 H12C 109.4 . . ?
H12D C12 H12C 108.0 . . ?
N5 C13 C14 108.7(9) . . ?
N5 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N5 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
N6 C14 C13 111.4(10) . . ?
N6 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N6 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N5 C15 C16 107.1(10) . . ?
N5 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
N5 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
N6 C16 C15 111.9(9) . . ?
N6 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N6 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N5 C17 C18 109.6(9) . . ?
N5 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N5 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N6 C18 C17 111.8(11) . . ?
N6 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
N6 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 N7 111.6(11) . . ?
C20 C19 H19A 109.3 . . ?
N7 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N7 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 N8 109.4(9) . . ?
C19 C20 H20A 109.8 . . ?
N8 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
N8 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
N7 C21 C22 108.3(9) . . ?
N7 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
N7 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
N8 C22 C21 109.6(10) . . ?
N8 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N8 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N7 C23 C24 109.0(9) . . ?
N7 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
N7 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N8 C24 C23 111.7(11) . . ?
N8 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N8 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N9 C25 C26 108.7(9) . . ?
N9 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
N9 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.3 . . ?
N10 C26 C25 110.9(9) . . ?
N10 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N10 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
N9 C27 C28 112.1(10) . . ?
N9 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
N9 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N10 C28 C27 111.6(10) . . ?
N10 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
N10 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N9 C29 C30 110.4(10) . . ?
N9 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N9 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N10 C30 C29 112.4(9) . . ?
N10 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
N10 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
N11 C31 C32 111.3(13) . . ?
N11 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N11 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N12 C32 C31 108.8(12) . . ?
N12 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
N12 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N11 C33 C34 110.9(12) . . ?
N11 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
N11 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
N12 C34 C33 110.2(15) . . ?
N12 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
N12 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N11 C35 C36 110.9(11) . . ?
N11 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N11 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
N12 C36 C35 113.4(11) . . ?
N12 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
N12 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
N13 C37 C38 115.9(12) . . ?
N13 C37 H37A 108.3 . . ?
C38 C37 H37A 108.3 . . ?
N13 C37 H37B 108.3 . . ?
C38 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
N14 C38 C37 110.3(12) . . ?
N14 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
N14 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N13 C39 C40 113.0(13) . . ?
N13 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
N13 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N14 C40 C39 110.4(11) . . ?
N14 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
N14 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N13 C41 C42 114.0(13) . . ?
N13 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
N13 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.6 . . ?
N14 C42 C41 109.9(13) . . ?
N14 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
N14 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 N15 110.3(9) . . ?
C44 C43 H43A 109.6 . . ?
N15 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
N15 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N16 C44 C43 108.3(10) . . ?
N16 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
N16 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
N15 C45 C46 112.5(9) . . ?
N15 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
N15 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
N16 C46 C45 108.1(7) . . ?
N16 C46 H46A 110.1 . . ?
C45 C46 H46A 110.1 . . ?
N16 C46 H46B 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
N15 C47 C48 112.8(9) . . ?
N15 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
N15 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
N16 C48 C47 107.1(10) . . ?
N16 C48 H48A 110.3 . . ?
C47 C48 H48A 110.3 . . ?
N16 C48 H48B 110.3 . . ?
C47 C48 H48B 110.3 . . ?
H48A C48 H48B 108.5 . . ?
N17 C49 C50 109.5(9) . . ?
N17 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
N17 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
N18 C50 C49 109.2(10) . . ?
N18 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
N18 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
N17 C51 C52 109.7(13) . . ?
N17 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
N17 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
N18 C52 C51 107.5(10) . . ?
N18 C52 H52A 110.2 . . ?
C51 C52 H52A 110.2 . . ?
N18 C52 H52B 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
N17 C53 C54 110.6(10) . . ?
N17 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
N17 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N18 C54 C53 110.9(11) . . ?
N18 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
N18 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
B8B S7B B11B 109.9(8) . . ?
B8B S7B B2B 105.1(7) . . ?
B11B S7B B2B 48.6(8) . . ?
B8B S7B B3B 55.1(8) . . ?
B11B S7B B3B 100.7(7) . . ?
B2B S7B B3B 61.9(7) . . ?
B3B B1B B5B 110.6(12) . . ?
B3B B1B B6B 111.0(11) . . ?
B5B B1B B6B 57.5(9) . . ?
B3B B1B B4B 59.9(10) . . ?
B5B B1B B4B 62.1(10) . . ?
B6B B1B B4B 108.0(11) . . ?
B3B B1B B2B 67.1(9) . . ?
B5B B1B B2B 101.5(11) . . ?
B6B B1B B2B 54.0(9) . . ?
B4B B1B B2B 109.4(10) . . ?
B3B B1B H1B 116.8 . . ?
B5B B1B H1B 123.7 . . ?
B6B B1B H1B 123.8 . . ?
B4B B1B H1B 120.5 . . ?
B2B B1B H1B 123.5 . . ?
B11B B2B B6B 67.4(11) . . ?
B11B B2B B1B 112.0(10) . . ?
B6B B2B B1B 58.4(9) . . ?
B11B B2B S7B 62.5(10) . . ?
B6B B2B S7B 111.6(10) . . ?
B1B B2B S7B 102.5(9) . . ?
B11B B2B B3B 110.6(12) . . ?
B6B B2B B3B 101.4(10) . . ?
B1B B2B B3B 51.4(7) . . ?
S7B B2B B3B 60.3(7) . . ?
B11B B2B H2B 115.1 . . ?
B6B B2B H2B 120.6 . . ?
B1B B2B H2B 126.2 . . ?
S7B B2B H2B 121.3 . . ?
B3B B2B H2B 126.6 . . ?
B1B B3B B8B 109.6(12) . . ?
B1B B3B B4B 63.7(10) . . ?
B8B B3B B4B 58.6(11) . . ?
B1B B3B S7B 108.9(9) . . ?
B8B B3B S7B 55.7(8) . . ?
B4B B3B S7B 104.3(10) . . ?
B1B B3B B2B 61.5(9) . . ?
B8B B3B B2B 102.3(10) . . ?
B4B B3B B2B 108.1(9) . . ?
S7B B3B B2B 57.9(7) . . ?
B1B B3B H3B 118.0 . . ?
B8B B3B H3B 124.9 . . ?
B4B B3B H3B 121.6 . . ?
S7B B3B H3B 124.6 . . ?
B2B B3B H3B 123.6 . . ?
B8B B4B B3B 59.7(11) . . ?
B8B B4B B9B 68.2(11) . . ?
B3B B4B B9B 111.9(11) . . ?
B8B B4B B1B 104.5(11) . . ?
B3B B4B B1B 56.4(9) . . ?
B9B B4B B1B 103.4(11) . . ?
B8B B4B B5B 108.7(11) . . ?
B3B B4B B5B 103.4(11) . . ?
B9B B4B B5B 56.0(10) . . ?
B1B B4B B5B 56.9(9) . . ?
B8B B4B H4B 119.0 . . ?
B3B B4B H4B 122.7 . . ?
B9B B4B H4B 119.5 . . ?
B1B B4B H4B 126.9 . . ?
B5B B4B H4B 125.2 . . ?
B6B B5B B9B 110.4(12) . . ?
B6B B5B B1B 61.5(10) . . ?
B9B B5B B1B 110.8(12) . . ?
B6B B5B B10B 61.4(10) . . ?
B9B B5B B10B 58.6(10) . . ?
B1B B5B B10B 109.3(11) . . ?
B6B B5B B4B 110.3(10) . . ?
B9B B5B B4B 60.8(11) . . ?
B1B B5B B4B 61.1(9) . . ?
B10B B5B B4B 106.7(11) . . ?
B6B B5B H5B 119.5 . . ?
B9B B5B H5B 120.7 . . ?
B1B B5B H5B 119.9 . . ?
B10B B5B H5B 122.7 . . ?
B4B B5B H5B 121.5 . . ?
B2B B6B B5B 115.2(12) . . ?
B2B B6B B1B 67.6(10) . . ?
B5B B6B B1B 61.0(10) . . ?
B2B B6B B10B 105.3(12) . . ?
B5B B6B B10B 61.6(11) . . ?
B1B B6B B10B 109.0(12) . . ?
B2B B6B B11B 53.0(10) . . ?
B5B B6B B11B 110.8(12) . . ?
B1B B6B B11B 108.2(11) . . ?
B10B B6B B11B 60.6(10) . . ?
B2B B6B H6B 120.4 . . ?
B5B B6B H6B 117.6 . . ?
B1B B6B H6B 118.8 . . ?
B10B B6B H6B 122.7 . . ?
B11B B6B H6B 124.0 . . ?
B4B B8B B3B 61.7(10) . . ?
B4B B8B S7B 117.4(11) . . ?
B3B B8B S7B 69.1(10) . . ?
B4B B8B B9B 58.1(10) . . ?
B3B B8B B9B 105.8(11) . . ?
S7B B8B B9B 105.4(9) . . ?
B4B B8B H8B 135.2 . . ?
B3B B8B H8B 135.8 . . ?
S7B B8B H8B 106.8 . . ?
B9B B8B H8B 117.1 . . ?
B10B B9B B5B 62.4(11) . . ?
B10B B9B B4B 111.6(12) . . ?
B5B B9B B4B 63.3(11) . . ?
B10B B9B B8B 104.7(11) . . ?
B5B B9B B8B 103.2(11) . . ?
B4B B9B B8B 53.7(9) . . ?
B10B B9B H9B 111.4 . . ?
B5B B9B H9B 137.0 . . ?
B4B B9B H9B 136.6 . . ?
B8B B9B H9B 118.8 . . ?
B10B B9B H12B 46.3(10) . . ?
B5B B9B H12B 104(2) . . ?
B4B B9B H12B 120(4) . . ?
B8B B9B H12B 77(4) . . ?
H9B B9B H12B 94.1 . . ?
B9B B10B B6B 107.2(12) . . ?
B9B B10B B5B 59.0(11) . . ?
B6B B10B B5B 57.1(9) . . ?
B9B B10B B11B 113.4(11) . . ?
B6B B10B B11B 60.4(9) . . ?
B5B B10B B11B 106.9(11) . . ?
B9B B10B H10B 111.3 . . ?
B6B B10B H10B 140.3 . . ?
B5B B10B H10B 141.2 . . ?
B11B B10B H10B 110.9 . . ?
B9B B10B H12B 46.0(8) . . ?
B6B B10B H12B 124(4) . . ?
B5B B10B H12B 101(2) . . ?
B11B B10B H12B 85(3) . . ?
H10B B10B H12B 91.0 . . ?
B2B B11B B6B 59.6(9) . . ?
B2B B11B B10B 109.6(11) . . ?
B6B B11B B10B 59.1(9) . . ?
B2B B11B S7B 68.9(10) . . ?
B6B B11B S7B 110.7(10) . . ?
B10B B11B S7B 105.1(9) . . ?
B2B B11B H11B 134.0 . . ?
B6B B11B H11B 139.1 . . ?
B10B B11B H11B 114.6 . . ?
S7B B11B H11B 109.8 . . ?

_refine_diff_density_max         1.224
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.135



####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1895091'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H30 B11 I N4 S'
_chemical_formula_sum            'C14 H30 B11 I N4 S'
_chemical_formula_weight         532.29

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.9419(6)
_cell_length_b                   13.0988(7)
_cell_length_c                   17.6099(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.408(2)
_cell_angle_gamma                90
_cell_volume                     2490.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    69717
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.771
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            69717
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5734
_reflns_number_gt                4859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+3.5162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5734
_refine_ls_number_parameters     324
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.32510(2) -0.12148(2) 0.33913(2) 0.03166(6) Uani 1 1 d . U . . .
N1 N 0.50070(17) 0.26952(15) 0.39443(11) 0.0206(4) Uani 1 1 d . U . . .
S7 S 0.58825(8) 0.12346(6) 0.15267(4) 0.04227(18) Uani 1 1 d . U . . .
N3 N 0.33028(18) 0.14500(15) 0.41410(12) 0.0222(4) Uani 1 1 d . U . . .
B9 B 0.4754(2) 0.1025(2) 0.29842(16) 0.0222(5) Uani 1 1 d D U . . .
B8 B 0.6181(3) 0.1220(3) 0.2620(2) 0.0419(8) Uani 1 1 d . U . . .
N2 N 0.6126(2) 0.57425(17) 0.41285(13) 0.0280(5) Uani 1 1 d . U . . .
B10 B 0.3531(3) 0.0766(2) 0.21149(17) 0.0280(6) Uani 1 1 d D U . . .
N4 N -0.0070(2) 0.1434(2) 0.49555(19) 0.0479(7) Uani 1 1 d . U . . .
B11 B 0.4171(3) 0.0816(3) 0.12541(17) 0.0325(6) Uani 1 1 d . U . . .
B3 B 0.6597(3) 0.0018(3) 0.2146(2) 0.0382(7) Uani 1 1 d . U . . .
B4 B 0.5869(3) 0.0005(2) 0.29637(18) 0.0291(6) Uani 1 1 d . U . . .
B5 B 0.4272(3) -0.0229(2) 0.26907(16) 0.0234(5) Uani 1 1 d . U . . .
B6 B 0.3959(3) -0.0379(2) 0.16727(17) 0.0307(6) Uani 1 1 d . U . . .
B2 B 0.5328(4) -0.0239(3) 0.13006(19) 0.0383(7) Uani 1 1 d . U . . .
B1 B 0.5377(3) -0.0845(2) 0.21881(18) 0.0321(6) Uani 1 1 d . U . . .
B12 B 0.4623(2) 0.1517(2) 0.38719(16) 0.0216(5) Uani 1 1 d . U . . .
C13 C 0.4607(2) 0.33794(19) 0.33842(14) 0.0249(5) Uani 1 1 d . U . . .
H13 H 0.4073 0.3146 0.2938 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4929(2) 0.43903(19) 0.34248(15) 0.0260(5) Uani 1 1 d . U . . .
H14 H 0.4603 0.4841 0.3019 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5749(2) 0.47643(19) 0.40717(14) 0.0236(5) Uani 1 1 d . U . . .
C16 C 0.6145(2) 0.4040(2) 0.46561(14) 0.0259(5) Uani 1 1 d . U . . .
H16 H 0.6683 0.4246 0.5110 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5762(2) 0.3052(2) 0.45742(14) 0.0243(5) Uani 1 1 d . U . . .
H17 H 0.6040 0.2588 0.4981 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5679(3) 0.6481(2) 0.3530(2) 0.0413(7) Uani 1 1 d . U . . .
H18A H 0.5911 0.6258 0.3041 0.062 Uiso 1 1 calc R U . . .
H18B H 0.6051 0.7149 0.3671 0.062 Uiso 1 1 calc R U . . .
H18C H 0.4775 0.6533 0.3473 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6991(2) 0.6077(2) 0.48049(16) 0.0328(6) Uani 1 1 d . U . . .
H19A H 0.7747 0.5665 0.4855 0.049 Uiso 1 1 calc R U . . .
H19B H 0.6607 0.5993 0.5266 0.049 Uiso 1 1 calc R U . . .
H19C H 0.7199 0.6797 0.4747 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2254(2) 0.17828(19) 0.37019(16) 0.0285(5) Uani 1 1 d . U . . .
H20 H 0.2299 0.2028 0.3200 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1126(2) 0.1785(2) 0.39426(18) 0.0347(6) Uani 1 1 d . U . . .
H21 H 0.0415 0.2027 0.3608 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1013(2) 0.14320(19) 0.46827(18) 0.0321(6) Uani 1 1 d . U . . .
C23 C 0.2115(3) 0.1066(2) 0.51295(17) 0.0321(6) Uani 1 1 d . U . . .
H23 H 0.2098 0.0803 0.5630 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3202(2) 0.10868(19) 0.48467(15) 0.0273(5) Uani 1 1 d . U . . .
H24 H 0.3927 0.0833 0.5162 0.033 Uiso 1 1 calc R U . . .
C25 C -0.1199(3) 0.1798(3) 0.4484(3) 0.0682(12) Uani 1 1 d . U . . .
H25A H -0.1147 0.2539 0.4417 0.102 Uiso 1 1 calc R U . . .
H25B H -0.1909 0.1637 0.4738 0.102 Uiso 1 1 calc R U . . .
H25C H -0.1303 0.1464 0.3980 0.102 Uiso 1 1 calc R U . . .
C26 C -0.0120(3) 0.1154(3) 0.5750(2) 0.0601(10) Uani 1 1 d . U . . .
H26A H -0.0962 0.1259 0.5857 0.090 Uiso 1 1 calc R U . . .
H26B H 0.0461 0.1579 0.6097 0.090 Uiso 1 1 calc R U . . .
H26C H 0.0109 0.0434 0.5830 0.090 Uiso 1 1 calc R U . . .
H12 H 0.530(2) 0.110(2) 0.4336(16) 0.025(7) Uiso 1 1 d . . . . .
H10 H 0.260(3) 0.094(2) 0.2124(17) 0.034(8) Uiso 1 1 d . . . . .
H6 H 0.326(3) -0.088(2) 0.1409(18) 0.040(8) Uiso 1 1 d . . . . .
H1 H 0.558(3) -0.163(3) 0.2244(18) 0.042(9) Uiso 1 1 d . . . . .
H4 H 0.635(3) -0.026(2) 0.3490(18) 0.037(8) Uiso 1 1 d . . . . .
H2 H 0.557(3) -0.055(3) 0.0796(19) 0.046(9) Uiso 1 1 d . . . . .
H11 H 0.381(3) 0.108(3) 0.073(2) 0.052(10) Uiso 1 1 d . . . . .
H8 H 0.703(3) 0.175(3) 0.287(2) 0.064(11) Uiso 1 1 d . . . . .
H3 H 0.754(3) -0.019(3) 0.2089(19) 0.052(10) Uiso 1 1 d . . . . .
H9 H 0.438(2) 0.1461(19) 0.2311(12) 0.053(10) Uiso 1 1 d 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
I1 B5 2.211(3) . ?
N1 C13 1.351(3) . ?
N1 C17 1.354(3) . ?
N1 B12 1.599(3) . ?
S7 B8 1.899(4) . ?
S7 B11 1.935(3) . ?
S7 B3 2.016(4) . ?
S7 B2 2.043(4) . ?
N3 C20 1.348(3) . ?
N3 C24 1.352(3) . ?
N3 B12 1.595(3) . ?
B9 B12 1.718(4) . ?
B9 B5 1.776(4) . ?
B9 B8 1.801(4) . ?
B9 B4 1.814(4) . ?
B9 B10 1.891(4) . ?
B9 H9 1.318(18) . ?
B8 B4 1.756(5) . ?
B8 B3 1.872(5) . ?
B8 H8 1.18(4) . ?
N2 C15 1.345(3) . ?
N2 C18 1.456(4) . ?
N2 C19 1.462(3) . ?
B10 B5 1.765(4) . ?
B10 B11 1.772(4) . ?
B10 B6 1.787(4) . ?
B10 H10 1.05(3) . ?
B10 H9 1.309(18) . ?
N4 C22 1.350(3) . ?
N4 C25 1.451(5) . ?
N4 C26 1.455(5) . ?
B11 B6 1.761(4) . ?
B11 B2 1.867(5) . ?
B11 H11 1.00(4) . ?
B3 B4 1.755(4) . ?
B3 B1 1.759(5) . ?
B3 B2 1.892(5) . ?
B3 H3 1.08(3) . ?
B4 B5 1.762(4) . ?
B4 B1 1.776(4) . ?
B4 H4 1.05(3) . ?
B5 B6 1.780(4) . ?
B5 B1 1.801(4) . ?
B6 B2 1.740(5) . ?
B6 B1 1.773(5) . ?
B6 H6 1.06(3) . ?
B2 B1 1.746(5) . ?
B2 H2 1.05(3) . ?
B1 H1 1.06(3) . ?
B12 H12 1.15(3) . ?
C13 C14 1.369(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(4) . ?
C16 C17 1.361(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.369(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(4) . ?
C23 C24 1.363(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
C13 N1 C17 116.8(2) . . ?
C13 N1 B12 122.2(2) . . ?
C17 N1 B12 121.0(2) . . ?
B8 S7 B11 104.33(14) . . ?
B8 S7 B3 57.05(15) . . ?
B11 S7 B3 100.60(14) . . ?
B8 S7 B2 100.61(15) . . ?
B11 S7 B2 55.91(15) . . ?
B3 S7 B2 55.58(15) . . ?
C20 N3 C24 116.9(2) . . ?
C20 N3 B12 122.7(2) . . ?
C24 N3 B12 120.4(2) . . ?
B12 B9 B5 123.2(2) . . ?
B12 B9 B8 118.5(2) . . ?
B5 B9 B8 105.1(2) . . ?
B12 B9 B4 116.8(2) . . ?
B5 B9 B4 58.75(16) . . ?
B8 B9 B4 58.11(18) . . ?
B12 B9 B10 130.6(2) . . ?
B5 B9 B10 57.43(15) . . ?
B8 B9 B10 106.1(2) . . ?
B4 B9 B10 103.92(19) . . ?
B12 B9 H9 126.6(14) . . ?
B5 B9 H9 96.1(10) . . ?
B8 B9 H9 77.0(13) . . ?
B4 B9 H9 114.2(15) . . ?
B10 B9 H9 43.7(8) . . ?
B4 B8 B9 61.33(17) . . ?
B4 B8 B3 57.76(18) . . ?
B9 B8 B3 109.1(2) . . ?
B4 B8 S7 110.4(2) . . ?
B9 B8 S7 110.3(2) . . ?
B3 B8 S7 64.61(16) . . ?
B4 B8 H8 126.3(19) . . ?
B9 B8 H8 128.5(18) . . ?
B3 B8 H8 115.4(18) . . ?
S7 B8 H8 111.2(18) . . ?
C15 N2 C18 121.1(2) . . ?
C15 N2 C19 119.7(2) . . ?
C18 N2 C19 119.1(2) . . ?
B5 B10 B11 108.1(2) . . ?
B5 B10 B6 60.15(17) . . ?
B11 B10 B6 59.33(17) . . ?
B5 B10 B9 58.00(15) . . ?
B11 B10 B9 111.1(2) . . ?
B6 B10 B9 107.6(2) . . ?
B5 B10 H10 120.6(16) . . ?
B11 B10 H10 121.8(16) . . ?
B6 B10 H10 121.0(17) . . ?
B9 B10 H10 120.6(17) . . ?
B5 B10 H9 97.0(10) . . ?
B11 B10 H9 80.6(12) . . ?
B6 B10 H9 118.2(15) . . ?
B9 B10 H9 44.1(8) . . ?
H10 B10 H9 120(2) . . ?
C22 N4 C25 120.8(3) . . ?
C22 N4 C26 121.0(3) . . ?
C25 N4 C26 118.0(3) . . ?
B6 B11 B10 60.78(17) . . ?
B6 B11 B2 57.23(18) . . ?
B10 B11 B2 107.2(2) . . ?
B6 B11 S7 109.7(2) . . ?
B10 B11 S7 107.43(19) . . ?
B2 B11 S7 64.98(16) . . ?
B6 B11 H11 130(2) . . ?
B10 B11 H11 130(2) . . ?
B2 B11 H11 117(2) . . ?
S7 B11 H11 110(2) . . ?
B4 B3 B1 60.69(18) . . ?
B4 B3 B8 57.79(18) . . ?
B1 B3 B8 106.3(2) . . ?
B4 B3 B2 105.7(2) . . ?
B1 B3 B2 56.97(18) . . ?
B8 B3 B2 107.4(2) . . ?
B4 B3 S7 105.30(19) . . ?
B1 B3 S7 107.5(2) . . ?
B8 B3 S7 58.35(16) . . ?
B2 B3 S7 62.96(16) . . ?
B4 B3 H3 129.7(18) . . ?
B1 B3 H3 125.4(19) . . ?
B8 B3 H3 123.8(19) . . ?
B2 B3 H3 117.8(18) . . ?
S7 B3 H3 116.0(18) . . ?
B3 B4 B8 64.4(2) . . ?
B3 B4 B5 109.9(2) . . ?
B8 B4 B5 107.7(2) . . ?
B3 B4 B1 59.77(18) . . ?
B8 B4 B1 110.8(2) . . ?
B5 B4 B1 61.22(17) . . ?
B3 B4 B9 113.9(2) . . ?
B8 B4 B9 60.55(18) . . ?
B5 B4 B9 59.54(15) . . ?
B1 B4 B9 110.9(2) . . ?
B3 B4 H4 119.9(17) . . ?
B8 B4 H4 120.5(17) . . ?
B5 B4 H4 121.2(17) . . ?
B1 B4 H4 121.2(17) . . ?
B9 B4 H4 118.0(17) . . ?
B4 B5 B10 111.7(2) . . ?
B4 B5 B9 61.71(16) . . ?
B10 B5 B9 64.57(16) . . ?
B4 B5 B6 108.2(2) . . ?
B10 B5 B6 60.54(17) . . ?
B9 B5 B6 113.2(2) . . ?
B4 B5 B1 59.77(17) . . ?
B10 B5 B1 109.3(2) . . ?
B9 B5 B1 111.5(2) . . ?
B6 B5 B1 59.34(17) . . ?
B4 B5 I1 121.23(18) . . ?
B10 B5 I1 121.70(17) . . ?
B9 B5 I1 122.06(16) . . ?
B6 B5 I1 117.76(17) . . ?
B1 B5 I1 116.96(17) . . ?
B2 B6 B11 64.5(2) . . ?
B2 B6 B1 59.57(19) . . ?
B11 B6 B1 110.9(2) . . ?
B2 B6 B5 109.4(2) . . ?
B11 B6 B5 107.9(2) . . ?
B1 B6 B5 60.92(17) . . ?
B2 B6 B10 112.3(2) . . ?
B11 B6 B10 59.90(18) . . ?
B1 B6 B10 109.6(2) . . ?
B5 B6 B10 59.31(16) . . ?
B2 B6 H6 120.3(17) . . ?
B11 B6 H6 120.3(17) . . ?
B1 B6 H6 121.3(17) . . ?
B5 B6 H6 121.2(17) . . ?
B10 B6 H6 119.5(17) . . ?
B6 B2 B1 61.14(18) . . ?
B6 B2 B11 58.31(18) . . ?
B1 B2 B11 107.3(2) . . ?
B6 B2 B3 106.8(2) . . ?
B1 B2 B3 57.68(19) . . ?
B11 B2 B3 107.9(2) . . ?
B6 B2 S7 105.79(19) . . ?
B1 B2 S7 106.9(2) . . ?
B11 B2 S7 59.12(14) . . ?
B3 B2 S7 61.47(16) . . ?
B6 B2 H2 129.0(18) . . ?
B1 B2 H2 127.2(18) . . ?
B11 B2 H2 121.0(18) . . ?
B3 B2 H2 118.7(18) . . ?
S7 B2 H2 115.1(18) . . ?
B2 B1 B3 65.4(2) . . ?
B2 B1 B6 59.29(19) . . ?
B3 B1 B6 111.3(2) . . ?
B2 B1 B4 111.4(2) . . ?
B3 B1 B4 59.54(18) . . ?
B6 B1 B4 107.9(2) . . ?
B2 B1 B5 108.2(2) . . ?
B3 B1 B5 107.9(2) . . ?
B6 B1 B5 59.74(17) . . ?
B4 B1 B5 59.00(16) . . ?
B2 B1 H1 120.2(17) . . ?
B3 B1 H1 119.1(17) . . ?
B6 B1 H1 122.2(17) . . ?
B4 B1 H1 120.6(17) . . ?
B5 B1 H1 122.4(17) . . ?
N3 B12 N1 105.58(18) . . ?
N3 B12 B9 117.6(2) . . ?
N1 B12 B9 112.02(19) . . ?
N3 B12 H12 105.7(14) . . ?
N1 B12 H12 105.9(14) . . ?
B9 B12 H12 109.3(14) . . ?
N1 C13 C14 123.6(2) . . ?
N1 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C16 122.1(2) . . ?
N2 C15 C14 122.4(2) . . ?
C16 C15 C14 115.6(2) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N1 C17 C16 123.4(2) . . ?
N1 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 123.4(3) . . ?
N3 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N4 C22 C21 122.9(3) . . ?
N4 C22 C23 121.5(3) . . ?
C21 C22 C23 115.6(2) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
N3 C24 C23 123.4(2) . . ?
N3 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4



