# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_13
_database_code_depnum_ccdc_archive 'CCDC 2190612'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-24 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-20
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C8 H17 B10 I N2'
_chemical_formula_sum            'C8 H17 B10 I N2'
_chemical_formula_weight         376.385
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   7.2029(3)
_cell_length_b                   12.1616(5)
_cell_length_c                   18.3542(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1607.81(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9203
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.22
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.3803
_exptl_absorpt_correction_T_min  0.2881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.7576.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             726.698
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32931
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.999
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                2933
_reflns_number_total             3158
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2595
_refine_diff_density_min         -0.2415
_refine_diff_density_rms         0.0545
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.023(12)
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             10.1380
_refine_ls_extinction_coef       0.0014
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0154
_refine_ls_restrained_S_all      0.9440
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0020P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0244
_refine_ls_wR_factor_ref         0.0246
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(H12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 B11, I1, B9, B5, B10, B12, B8, B4, C1, B6, H5, H10, B7, H12, B3, H8, H4, C2,
 C3, H6, H11, H7, H3, C6, H3a, H3b, C4, H6a, H6b, C7, H4a, H4b, C5, H7a, H7b,
 C8, N1, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      x2c-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   RELATIVISTIC:   DKH2
   DATE:           2022-08-19_18-49-07
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I 1.032388(15) 0.543890(10) 0.123282(7) 0.02438(4) Uani 1.000000 . U
N2 N 0.1070(2) 0.30462(14) 0.51858(9) 0.0316(4) Uani 1.000000 . U
N1 N 0.7171(3) 0.83156(14) 0.53305(10) 0.0443(5) Uani 1.000000 . U
C2 C 0.5539(2) 0.43964(13) 0.34080(8) 0.0132(4) Uani 1.000000 . U
C1 C 0.7051(2) 0.54370(16) 0.34647(8) 0.0149(4) Uani 1.000000 . U
C6 C 0.4287(3) 0.42141(15) 0.40676(10) 0.0166(4) Uani 1.000000 . U
H6a H 0.512(2) 0.4067(12) 0.4537(9) 0.028(4) Uani 1.000000 . U
H6b H 0.350(2) 0.4952(14) 0.4176(9) 0.029(4) Uani 1.000000 . U
C7 C 0.2948(3) 0.32414(16) 0.39776(10) 0.0172(5) Uani 1.000000 . U
H7a H 0.194(2) 0.3381(13) 0.3534(9) 0.026(4) Uani 1.000000 . U
H7b H 0.374(2) 0.2484(14) 0.3882(9) 0.024(4) Uani 1.000000 . U
C8 C 0.1885(3) 0.31165(15) 0.46497(10) 0.0209(5) Uani 1.000000 . U
C3 C 0.7073(3) 0.60929(18) 0.41740(11) 0.0266(5) Uani 1.000000 . U
H3a H 0.585(3) 0.6011(15) 0.4482(10) 0.050(4) Uani 1.000000 . U
H3b H 0.811(3) 0.5758(15) 0.4496(10) 0.048(4) Uani 1.000000 . U
C4 C 0.7463(3) 0.73140(17) 0.40812(12) 0.0322(6) Uani 1.000000 . U
H4a H 0.881(3) 0.7402(15) 0.3886(11) 0.047(4) Uani 1.000000 . U
H4b H 0.652(3) 0.7627(16) 0.3692(12) 0.058(4) Uani 1.000000 . U
C5 C 0.7318(3) 0.78787(16) 0.47785(11) 0.0316(5) Uani 1.000000 . U
B6 B 0.7873(3) 0.41134(18) 0.35182(12) 0.0163(5) Uani 1.000000 . U
H6 H 0.831(2) 0.3799(13) 0.4094(8) 0.027(4) Uani 1.000000 . U
B11 B 0.6468(3) 0.33407(18) 0.29154(11) 0.0152(5) Uani 1.000000 . U
H11 H 0.610(2) 0.2437(12) 0.3083(8) 0.025(4) Uani 1.000000 . U
B7 B 0.4789(3) 0.42437(15) 0.25317(10) 0.0150(4) Uani 1.000000 . U
H7 H 0.328(2) 0.3904(12) 0.2422(8) 0.020(3) Uani 1.000000 . U
B3 B 0.5131(3) 0.55718(17) 0.29006(10) 0.0156(4) Uani 1.000000 . U
H3 H 0.392(2) 0.6131(13) 0.3105(8) 0.025(4) Uani 1.000000 . U
B5 B 0.9045(3) 0.51377(17) 0.30123(11) 0.0168(5) Uani 1.000000 . U
H5 H 1.037(2) 0.5507(12) 0.3259(8) 0.031(3) Uani 1.000000 . U
B10 B 0.8702(3) 0.38056(19) 0.26404(11) 0.0178(5) Uani 1.000000 . U
H10 H 0.993(2) 0.3202(11) 0.2559(8) 0.029(3) Uani 1.000000 . U
B12 B 0.6788(3) 0.38719(18) 0.20193(11) 0.0159(5) Uani 1.000000 . U
H12 H 0.687(2) 0.3262(12) 0.1410(8) 0.014(3) Uani 1.000000 . U
B8 B 0.5956(3) 0.52668(17) 0.20170(11) 0.0162(5) Uani 1.000000 . U
H8 H 0.535(2) 0.5701(11) 0.1485(7) 0.027(3) Uani 1.000000 . U
B4 B 0.7354(3) 0.60307(18) 0.26300(11) 0.0157(5) Uani 1.000000 . U
H4 H 0.771(2) 0.6979(13) 0.2582(8) 0.027(4) Uani 1.000000 . U
B9 B 0.8386(3) 0.49905(17) 0.20857(11) 0.0157(5) Uani 1.000000 . U


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 B9 2.167(2) . ?
N2 C8 1.149(2) . ?
N1 C5 1.149(2) . ?
C2 C1 1.673(2) . ?
C2 C6 1.526(2) . ?
C2 B6 1.728(3) . ?
C2 B11 1.707(3) . ?
C2 B7 1.707(2) . ?
C2 B3 1.731(2) . ?
C1 C3 1.527(2) . ?
C1 B6 1.718(3) . ?
C1 B3 1.736(2) . ?
C1 B5 1.698(2) . ?
C1 B4 1.708(3) . ?
C6 H6a 1.065(16) . ?
C6 H6b 1.081(17) . ?
C6 C7 1.535(2) . ?
C7 H7a 1.103(17) . ?
C7 H7b 1.099(16) . ?
C7 C8 1.460(2) . ?
C3 H3a 1.051(19) . ?
C3 H3b 1.04(2) . ?
C3 C4 1.521(3) . ?
C4 H4a 1.041(19) . ?
C4 H4b 1.06(2) . ?
C4 C5 1.456(3) . ?
B6 H6 1.167(14) . ?
B6 B11 1.769(3) . ?
B6 B5 1.768(3) . ?
B6 B10 1.759(3) . ?
B11 H11 1.172(15) . ?
B11 B7 1.779(3) . ?
B11 B10 1.779(3) . ?
B11 B12 1.782(3) . ?
B7 H7 1.182(15) . ?
B7 B3 1.769(3) . ?
B7 B12 1.778(3) . ?
B7 B8 1.774(3) . ?
B3 H3 1.170(15) . ?
B3 B8 1.767(3) . ?
B3 B4 1.767(3) . ?
B5 H5 1.148(15) . ?
B5 B10 1.775(3) . ?
B5 B4 1.777(3) . ?
B5 B9 1.775(3) . ?
B10 H10 1.160(15) . ?
B10 B12 1.791(3) . ?
B10 B9 1.779(3) . ?
B12 H12 1.344(14) . ?
B12 B8 1.799(3) . ?
B12 B9 1.786(3) . ?
B8 H8 1.192(14) . ?
B8 B4 1.773(3) . ?
B8 B9 1.787(3) . ?
B4 H4 1.184(15) . ?
B4 B9 1.775(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
C6 C2 C1 116.45(13) . . ?
B6 C2 C1 60.65(11) . . ?
B6 C2 C6 116.95(14) . . ?
B11 C2 C1 110.28(13) . . ?
B11 C2 C6 122.87(14) . . ?
B11 C2 B6 62.01(11) . . ?
B7 C2 C1 110.30(12) . . ?
B7 C2 C6 123.02(14) . . ?
B7 C2 B6 113.36(14) . . ?
B7 C2 B11 62.80(11) . . ?
B3 C2 C1 61.28(10) . . ?
B3 C2 C6 116.52(14) . . ?
B3 C2 B6 113.12(13) . . ?
B3 C2 B11 113.74(13) . . ?
B3 C2 B7 61.91(10) . . ?
C3 C1 C2 117.06(13) . . ?
B6 C1 C2 61.25(12) . . ?
B6 C1 C3 115.92(15) . . ?
B3 C1 C2 61.02(10) . . ?
B3 C1 C3 117.88(16) . . ?
B3 C1 B6 113.40(15) . . ?
B5 C1 C2 110.98(14) . . ?
B5 C1 C3 121.33(16) . . ?
B5 C1 B6 62.35(12) . . ?
B5 C1 B3 113.74(13) . . ?
B4 C1 C2 110.31(13) . . ?
B4 C1 C3 122.87(16) . . ?
B4 C1 B6 113.80(14) . . ?
B4 C1 B3 61.74(11) . . ?
B4 C1 B5 62.88(11) . . ?
H6a C6 C2 109.5(9) . . ?
H6b C6 C2 109.6(9) . . ?
H6b C6 H6a 106.7(12) . . ?
C7 C6 C2 113.45(14) . . ?
C7 C6 H6a 108.2(9) . . ?
C7 C6 H6b 109.2(9) . . ?
H7a C7 C6 111.9(9) . . ?
H7b C7 C6 109.6(9) . . ?
H7b C7 H7a 110.8(12) . . ?
C8 C7 C6 108.58(15) . . ?
C8 C7 H7a 107.2(8) . . ?
C8 C7 H7b 108.7(9) . . ?
C7 C8 N2 178.0(2) . . ?
H3a C3 C1 113.6(10) . . ?
H3b C3 C1 106.7(11) . . ?
H3b C3 H3a 105.2(15) . . ?
C4 C3 C1 114.61(17) . . ?
C4 C3 H3a 107.9(11) . . ?
C4 C3 H3b 108.3(11) . . ?
H4a C4 C3 108.1(11) . . ?
H4b C4 C3 108.0(11) . . ?
H4b C4 H4a 109.4(16) . . ?
C5 C4 C3 110.41(18) . . ?
C5 C4 H4a 108.7(11) . . ?
C5 C4 H4b 112.2(11) . . ?
C4 C5 N1 178.7(2) . . ?
C1 B6 C2 58.10(11) . . ?
H6 B6 C2 115.9(8) . . ?
H6 B6 C1 116.9(8) . . ?
B11 B6 C2 58.42(11) . . ?
B11 B6 C1 105.37(15) . . ?
B11 B6 H6 123.2(9) . . ?
B5 B6 C2 105.24(15) . . ?
B5 B6 C1 58.29(11) . . ?
B5 B6 H6 125.2(9) . . ?
B5 B6 B11 108.59(15) . . ?
B10 B6 C2 105.40(15) . . ?
B10 B6 C1 105.31(15) . . ?
B10 B6 H6 131.8(8) . . ?
B10 B6 B11 60.54(12) . . ?
B10 B6 B5 60.44(12) . . ?
B6 B11 C2 59.56(11) . . ?
H11 B11 C2 118.6(8) . . ?
H11 B11 B6 117.6(8) . . ?
B7 B11 C2 58.59(10) . . ?
B7 B11 B6 107.96(15) . . ?
B7 B11 H11 122.0(8) . . ?
B10 B11 C2 105.42(15) . . ?
B10 B11 B6 59.43(12) . . ?
B10 B11 H11 125.2(8) . . ?
B10 B11 B7 107.85(15) . . ?
B12 B11 C2 105.48(14) . . ?
B12 B11 B6 108.10(15) . . ?
B12 B11 H11 127.7(8) . . ?
B12 B11 B7 59.91(11) . . ?
B12 B11 B10 60.39(12) . . ?
B11 B7 C2 58.61(10) . . ?
H7 B7 C2 119.4(7) . . ?
H7 B7 B11 118.5(7) . . ?
B3 B7 C2 59.72(10) . . ?
B3 B7 B11 108.52(14) . . ?
B3 B7 H7 120.9(7) . . ?
B12 B7 C2 105.66(14) . . ?
B12 B7 B11 60.13(11) . . ?
B12 B7 H7 124.5(8) . . ?
B12 B7 B3 108.79(15) . . ?
B8 B7 C2 106.00(13) . . ?
B8 B7 B11 108.78(15) . . ?
B8 B7 H7 126.2(7) . . ?
B8 B7 B3 59.82(11) . . ?
B8 B7 B12 60.87(11) . . ?
C1 B3 C2 57.71(10) . . ?
B7 B3 C2 58.36(10) . . ?
B7 B3 C1 104.66(14) . . ?
H3 B3 C2 115.7(8) . . ?
H3 B3 C1 117.3(8) . . ?
H3 B3 B7 123.3(7) . . ?
B8 B3 C2 105.27(14) . . ?
B8 B3 C1 105.06(13) . . ?
B8 B3 B7 60.24(11) . . ?
B8 B3 H3 131.9(8) . . ?
B4 B3 C2 104.96(14) . . ?
B4 B3 C1 58.35(11) . . ?
B4 B3 B7 107.87(14) . . ?
B4 B3 H3 125.8(8) . . ?
B4 B3 B8 60.23(11) . . ?
B6 B5 C1 59.36(12) . . ?
H5 B5 C1 115.2(8) . . ?
H5 B5 B6 117.7(8) . . ?
B10 B5 C1 105.42(15) . . ?
B10 B5 B6 59.51(12) . . ?
B10 B5 H5 128.6(8) . . ?
B4 B5 C1 58.81(11) . . ?
B4 B5 B6 108.09(15) . . ?
B4 B5 H5 119.1(8) . . ?
B4 B5 B10 108.09(15) . . ?
B9 B5 C1 105.29(15) . . ?
B9 B5 B6 107.72(15) . . ?
B9 B5 H5 129.8(7) . . ?
B9 B5 B10 60.15(11) . . ?
B9 B5 B4 59.98(12) . . ?
B11 B10 B6 60.03(12) . . ?
B5 B10 B6 60.05(12) . . ?
B5 B10 B11 107.87(16) . . ?
H10 B10 B6 120.8(8) . . ?
H10 B10 B11 121.7(8) . . ?
H10 B10 B5 121.4(8) . . ?
B12 B10 B6 108.18(15) . . ?
B12 B10 B11 59.89(12) . . ?
B12 B10 B5 108.11(16) . . ?
B12 B10 H10 122.3(8) . . ?
B9 B10 B6 107.95(16) . . ?
B9 B10 B11 107.69(15) . . ?
B9 B10 B5 59.91(12) . . ?
B9 B10 H10 122.5(7) . . ?
B9 B10 B12 60.04(12) . . ?
B7 B12 B11 59.96(11) . . ?
B10 B12 B11 59.71(12) . . ?
B10 B12 B7 107.35(14) . . ?
H12 B12 B11 125.1(6) . . ?
H12 B12 B7 128.1(7) . . ?
H12 B12 B10 118.1(6) . . ?
B8 B12 B11 107.52(14) . . ?
B8 B12 B7 59.46(11) . . ?
B8 B12 B10 107.49(15) . . ?
B8 B12 H12 122.2(6) . . ?
B9 B12 B11 107.24(14) . . ?
B9 B12 B7 106.97(14) . . ?
B9 B12 B10 59.65(12) . . ?
B9 B12 H12 116.6(6) . . ?
B9 B12 B8 59.78(11) . . ?
B3 B8 B7 59.94(11) . . ?
B12 B8 B7 59.68(11) . . ?
B12 B8 B3 107.93(14) . . ?
H8 B8 B7 125.0(8) . . ?
H8 B8 B3 122.4(7) . . ?
H8 B8 B12 122.8(7) . . ?
B4 B8 B7 107.38(14) . . ?
B4 B8 B3 59.89(11) . . ?
B4 B8 B12 107.66(14) . . ?
B4 B8 H8 119.6(7) . . ?
B9 B8 B7 107.12(14) . . ?
B9 B8 B3 107.71(14) . . ?
B9 B8 B12 59.75(11) . . ?
B9 B8 H8 119.9(7) . . ?
B9 B8 B4 59.82(12) . . ?
B3 B4 C1 59.91(10) . . ?
B5 B4 C1 58.31(11) . . ?
B5 B4 B3 108.50(15) . . ?
B8 B4 C1 105.98(14) . . ?
B8 B4 B3 59.88(11) . . ?
B8 B4 B5 108.65(15) . . ?
H4 B4 C1 120.4(7) . . ?
H4 B4 B3 121.6(9) . . ?
H4 B4 B5 118.5(9) . . ?
H4 B4 B8 125.8(8) . . ?
B9 B4 C1 104.89(15) . . ?
B9 B4 B3 108.21(15) . . ?
B9 B4 B5 59.96(11) . . ?
B9 B4 B8 60.47(11) . . ?
B9 B4 H4 124.2(8) . . ?
B5 B9 I1 119.62(12) . . ?
B10 B9 I1 122.32(13) . . ?
B10 B9 B5 59.94(11) . . ?
B12 B9 I1 123.88(12) . . ?
B12 B9 B5 108.34(14) . . ?
B12 B9 B10 60.31(12) . . ?
B8 B9 I1 122.19(12) . . ?
B8 B9 B5 108.11(14) . . ?
B8 B9 B10 108.56(14) . . ?
B8 B9 B12 60.48(11) . . ?
B4 B9 I1 119.80(13) . . ?
B4 B9 B5 60.06(11) . . ?
B4 B9 B10 108.00(14) . . ?
B4 B9 B12 108.15(14) . . ?
B4 B9 B8 59.70(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C3 C4 -144.88(18) . . . . ?
C2 C1 B5 B6 -38.51(16) . . . . ?
C2 C1 B5 B10 0.68(13) . . . . ?
C2 C1 B5 B4 102.78(19) . . . . ?
C2 C1 B5 B9 63.31(13) . . . . ?
C2 C6 C7 C8 177.53(16) . . . . ?
C1 C3 C4 C5 175.8(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
I1 B5 0.004000 0.003343 0.004284 -0.003898
I1 B10 0.004000 0.006909 -0.001458 -0.001169
I1 B12 0.004000 0.004454 -0.006317 0.003212
I1 B8 0.004000 -0.001711 -0.002826 -0.002035
I1 B4 0.004000 -0.002401 0.006507 0.000803
I1 B9 0.004000 0.001373 -0.001395 -0.001286
N2 C7 0.004000 0.003579 0.002608 0.001357
N2 C8 0.004000 0.001609 -0.000406 -0.000296
N1 C4 0.004000 -0.000371 -0.001732 -0.000971
N1 C5 0.004000 0.000044 0.000892 -0.002484
C2 C1 0.004000 -0.000669 -0.000884 -0.001375
C2 C6 0.004000 0.000410 -0.000248 -0.001398
C2 H6a 0.004000 0.003722 0.000485 -0.006456
C2 H6b 0.004000 -0.002262 0.003276 -0.009344
C2 C7 0.004000 -0.003114 0.000833 -0.001431
C2 C3 0.004000 -0.005008 -0.004157 -0.004124
C2 B6 0.004000 0.000761 -0.001952 -0.001119
C2 H6 0.004000 -0.004043 -0.010641 -0.011274
C2 B11 0.004000 0.001431 0.000475 0.000196
C2 H11 0.004000 -0.002119 0.003748 -0.005878
C2 B7 0.004000 -0.001143 0.001714 0.000190
C2 H7 0.004000 -0.006980 0.003698 -0.005481
C2 B3 0.004000 -0.001307 0.000499 -0.002117
C2 H3 0.004000 -0.004333 -0.004318 -0.006243
C2 B5 0.004000 0.000940 -0.003309 -0.000416
C2 B10 0.004000 0.001814 -0.000845 -0.002787
C2 B12 0.004000 0.000034 -0.001195 -0.000462
C2 B8 0.004000 -0.000756 0.002534 0.001333
C2 B4 0.004000 0.000670 -0.000150 -0.001289
C1 C6 0.004000 -0.000043 0.000801 -0.000318
C1 C3 0.004000 0.000392 0.001063 -0.002480
C1 H3a 0.004000 -0.000719 -0.001813 -0.019725
C1 H3b 0.004000 -0.000257 0.001262 -0.020631
C1 C4 0.004000 0.000569 -0.003380 -0.004904
C1 B6 0.004000 0.003783 0.005307 -0.001598
C1 H6 0.004000 -0.004331 0.001799 -0.000748
C1 B11 0.004000 0.002658 0.001312 -0.000888
C1 B7 0.004000 -0.003703 0.000194 0.000950
C1 B3 0.004000 -0.003563 -0.000307 0.001449
C1 H3 0.004000 -0.008832 0.002584 -0.006176
C1 B5 0.004000 0.001402 -0.007125 -0.002554
C1 H5 0.004000 -0.006358 -0.009852 -0.009600
C1 B10 0.004000 0.005349 -0.002440 -0.004749
C1 B8 0.004000 -0.004389 -0.002759 0.001390
C1 B4 0.004000 -0.000455 -0.001051 -0.000331
C1 H4 0.004000 -0.002272 -0.006951 -0.007207
C1 B9 0.004000 -0.001207 -0.001514 -0.002115
C6 H6a 0.004000 -0.001519 0.000633 -0.000749
C6 H6b 0.004000 -0.000159 -0.002540 -0.004982
C6 C7 0.004000 -0.006010 -0.000853 -0.000882
C6 H7a 0.004000 -0.004870 -0.001781 -0.002806
C6 H7b 0.004000 0.003051 0.000407 -0.013140
C6 C8 0.004000 -0.002226 -0.000808 0.002121
C6 B6 0.004000 0.002133 -0.001300 -0.000111
C6 B11 0.004000 0.003108 0.001983 0.001168
C6 B7 0.004000 -0.001466 0.003579 0.000328
C6 B3 0.004000 -0.001658 0.000862 -0.001231
H6a H6b 0.004000 -0.013991 -0.006809 0.001887
H6a C7 0.004000 0.002875 0.002042 0.009830
H6b C7 0.004000 -0.010769 0.003391 0.006589
C7 H7a 0.004000 -0.001181 -0.000500 -0.005142
C7 H7b 0.004000 -0.002195 0.001699 -0.002897
C7 C8 0.004000 0.002080 -0.003254 -0.001541
H7a H7b 0.004000 0.003698 -0.005559 0.000146
H7a C8 0.004000 -0.005391 -0.003316 0.006112
H7b C8 0.004000 0.001088 -0.008034 -0.000725
C3 H3a 0.004000 -0.000851 0.001918 -0.008093
C3 H3b 0.004000 -0.000995 -0.002512 -0.007284
C3 C4 0.004000 -0.005579 -0.001624 -0.003455
C3 H4a 0.004000 0.004158 -0.002868 -0.021813
C3 H4b 0.004000 -0.009757 0.009112 -0.016648
C3 C5 0.004000 0.000663 0.002128 0.001170
C3 B6 0.004000 0.011700 -0.000331 0.000138
C3 B3 0.004000 -0.012573 0.002427 0.006230
C3 B5 0.004000 0.008370 -0.009958 0.000163
C3 B4 0.004000 -0.003025 -0.002958 0.003355
H3a H3b 0.004000 0.013151 -0.027781 -0.001400
H3a C4 0.004000 -0.017491 -0.001382 0.009234
H3b C4 0.004000 0.005713 -0.005283 0.013348
C4 H4a 0.004000 -0.004023 0.002111 -0.005176
C4 H4b 0.004000 0.000905 -0.001606 -0.006434
C4 C5 0.004000 -0.000213 0.002847 -0.001440
H4a H4b 0.004000 -0.009884 -0.027218 -0.005545
H4a C5 0.004000 -0.003898 0.002801 0.004252
H4b C5 0.004000 -0.012912 -0.001965 0.014999
B6 H6 0.004000 0.001983 -0.000961 -0.004728
B6 B11 0.004000 0.004202 0.002692 0.001792
B6 H11 0.004000 0.008106 0.003788 -0.001384
B6 B7 0.004000 0.002286 0.002627 0.001075
B6 B3 0.004000 -0.003294 -0.001255 -0.000764
B6 B5 0.004000 0.001191 -0.004771 0.000752
B6 H5 0.004000 0.004991 -0.007130 -0.005873
B6 B10 0.004000 0.002056 -0.000230 -0.002143
B6 H10 0.004000 0.010322 -0.003918 -0.008157
B6 B12 0.004000 0.003334 -0.000095 -0.001515
B6 B4 0.004000 0.002090 -0.005481 -0.001388
B6 B9 0.004000 0.001810 -0.000954 -0.000653
H6 B11 0.004000 0.000897 0.004942 0.004515
H6 B5 0.004000 0.008671 -0.004214 0.003951
H6 B10 0.004000 0.007633 -0.004736 0.006536
B11 H11 0.004000 -0.000080 0.000214 -0.001802
B11 B7 0.004000 0.003301 0.002076 -0.000630
B11 H7 0.004000 0.001638 -0.001563 0.001717
B11 B3 0.004000 -0.000129 0.000802 -0.001689
B11 B5 0.004000 0.005092 0.000456 0.001256
B11 B10 0.004000 0.002127 0.001162 -0.002186
B11 H10 0.004000 0.003420 0.001043 -0.005139
B11 B12 0.004000 0.001580 0.000022 0.002939
B11 H12 0.004000 -0.002308 -0.000268 0.001658
B11 B8 0.004000 0.003158 0.004900 0.000951
B11 B9 0.004000 0.002062 0.001952 0.001043
H11 B7 0.004000 -0.004025 0.007504 0.005084
H11 B10 0.004000 0.009170 0.001423 0.002562
H11 B12 0.004000 0.004055 0.005327 0.005676
B7 H7 0.004000 -0.001141 0.001314 -0.001760
B7 B3 0.004000 -0.002998 0.000462 -0.000462
B7 H3 0.004000 -0.007056 -0.000955 -0.002472
B7 B10 0.004000 0.003617 0.000862 -0.000677
B7 B12 0.004000 -0.001425 0.001578 0.002300
B7 H12 0.004000 0.000860 -0.001172 0.000791
B7 B8 0.004000 -0.000763 0.004880 0.000048
B7 H8 0.004000 -0.003147 0.011457 -0.006715
B7 B4 0.004000 -0.002180 0.002063 0.000709
B7 B9 0.004000 -0.000285 0.002620 0.000206
H7 B3 0.004000 -0.003321 -0.005320 0.002255
H7 B12 0.004000 -0.000132 0.009555 0.004225
H7 B8 0.004000 0.001641 0.005956 -0.001874
B3 H3 0.004000 -0.000061 0.002034 -0.002065
B3 B5 0.004000 -0.004401 -0.002348 0.002205
B3 B12 0.004000 -0.001095 -0.001824 -0.000510
B3 B8 0.004000 -0.003885 -0.000438 0.001670
B3 H8 0.004000 -0.005470 0.003243 -0.000036
B3 B4 0.004000 -0.003119 0.000605 0.000897
B3 H4 0.004000 -0.004312 -0.000358 -0.003514
B3 B9 0.004000 -0.002377 -0.000504 -0.000385
H3 B8 0.004000 -0.009137 0.000314 0.004017
H3 B4 0.004000 -0.006907 -0.002847 0.005043
B5 H5 0.004000 -0.001280 -0.001668 -0.005117
B5 B10 0.004000 0.005362 -0.002574 -0.002217
B5 H10 0.004000 0.009841 -0.000579 -0.004207
B5 B12 0.004000 0.004765 -0.003362 -0.002681
B5 B8 0.004000 0.000549 -0.006156 -0.002105
B5 B4 0.004000 -0.001929 -0.004321 -0.004145
B5 H4 0.004000 0.003480 -0.008536 -0.006428
B5 B9 0.004000 0.003746 -0.002644 0.002838
H5 B10 0.004000 0.012570 -0.000840 0.003811
H5 B4 0.004000 -0.010388 -0.003926 0.006168
H5 B9 0.004000 0.003634 -0.006221 0.005703
B10 H10 0.004000 -0.000816 0.000555 -0.002350
B10 B12 0.004000 0.002859 0.000638 -0.001312
B10 H12 0.004000 0.001499 0.002912 0.004835
B10 B8 0.004000 0.002678 -0.001557 -0.000899
B10 B4 0.004000 0.006520 -0.003480 0.000598
B10 B9 0.004000 0.002970 -0.001856 0.000214
H10 B12 0.004000 0.009004 -0.003955 0.007061
H10 B9 0.004000 0.006882 0.002359 0.004736
B12 H12 0.004000 -0.001306 0.002777 -0.000017
B12 B8 0.004000 -0.000512 0.002343 -0.001249
B12 H8 0.004000 0.001905 0.007764 -0.006218
B12 B4 0.004000 0.002248 0.000754 0.003497
B12 B9 0.004000 0.000986 -0.000984 0.001462
H12 B8 0.004000 -0.000201 -0.002013 -0.003291
H12 B9 0.004000 -0.000100 -0.001207 -0.002141
B8 H8 0.004000 0.001377 0.001731 -0.002701
B8 B4 0.004000 -0.003839 0.004026 0.002826
B8 H4 0.004000 -0.003499 0.009131 -0.003690
B8 B9 0.004000 -0.002081 0.001635 0.001400
H8 B4 0.004000 -0.004775 0.011235 0.003770
H8 B9 0.004000 0.000611 0.010298 0.007192
B4 H4 0.004000 0.000170 0.002015 -0.004174
B4 B9 0.004000 0.001414 -0.001847 -0.001337
H4 B9 0.004000 0.000593 -0.007280 0.006644

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
H12 0.0020

####################################################################### 
# 
# 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_28
_database_code_depnum_ccdc_archive 'CCDC 2190611'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-24 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-19
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C11 H21 B10 N3 S'
_chemical_formula_sum            'C11 H21 B10 N3 S'
_chemical_formula_weight         335.618
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.0590(8)
_cell_length_b                   10.7334(12)
_cell_length_c                   12.9369(14)
_cell_angle_alpha                110.989(5)
_cell_angle_beta                 95.275(6)
_cell_angle_gamma                92.201(6)
_cell_volume                     908.59(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      3.09
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.3803
_exptl_absorpt_correction_T_min  0.3059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0912 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8044.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       prism
_exptl_crystal_F_000             348.392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9949
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14607
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9949
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3397
_reflns_number_total             5110
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.4673
_refine_diff_density_min         -0.4331
_refine_diff_density_rms         0.0962
_refine_ls_d_res_high            0.7181
_refine_ls_d_res_low             12.0008
_refine_ls_goodness_of_fit_ref   1.0042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.0023
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0732
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C7, H7b, H7a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, H6b, H6a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-08-19_18-35-42
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.36119(5) 0.22601(3) 0.34691(3) 0.02753(10) Uani 1.000000 . .
N2 N 0.15789(16) 0.36335(12) 1.13148(10) 0.0377(3) Uani 1.000000 . .
N1 N 0.19086(17) 0.93458(12) 0.86128(10) 0.0391(3) Uani 1.000000 . .
N3 N 0.25029(16) -0.25346(12) 0.06172(9) 0.0344(3) Uani 1.000000 . .
C2 C 0.21569(16) 0.33655(12) 0.74912(10) 0.0185(3) Uani 1.000000 . .
C1 C 0.27520(16) 0.45416(11) 0.69684(9) 0.0174(3) Uani 1.000000 . .
C6 C 0.1694(2) 0.38117(14) 0.86931(11) 0.0254(3) Uani 1.000000 . U
H6a H 0.254(2) 0.4792(15) 0.9213(12) 0.068(5) Uani 1.000000 . U
H6b H 0.015(2) 0.3868(14) 0.8717(11) 0.048(4) Uani 1.000000 . U
C7 C 0.2369(2) 0.28515(15) 0.92660(11) 0.0296(3) Uani 1.000000 . U
H7a H 0.166(2) 0.1810(16) 0.8826(13) 0.065(5) Uani 1.000000 . U
H7b H 0.394(2) 0.2838(17) 0.9337(13) 0.064(5) Uani 1.000000 . U
C8 C 0.19184(18) 0.32946(13) 1.04083(11) 0.0292(3) Uani 1.000000 . .
C3 C 0.2885(2) 0.60115(13) 0.77247(11) 0.0210(3) Uani 1.000000 . .
H3a H 0.246(2) 0.6140(14) 0.8515(13) 0.066(5) Uani 1.000000 . .
H3b H 0.438(2) 0.6391(14) 0.7879(11) 0.049(4) Uani 1.000000 . .
C4 C 0.1715(2) 0.68700(14) 0.72229(12) 0.0252(3) Uani 1.000000 . .
H4a H 0.231(2) 0.6874(15) 0.6461(13) 0.064(5) Uani 1.000000 . .
H4b H 0.022(2) 0.6495(13) 0.7051(13) 0.050(5) Uani 1.000000 . .
C5 C 0.18136(19) 0.82499(13) 0.80074(12) 0.0289(3) Uani 1.000000 . .
C9 C 0.2833(2) 0.05010(14) 0.27995(11) 0.0241(3) Uani 1.000000 . .
H9a H 0.369(2) -0.0020(13) 0.3218(11) 0.047(4) Uani 1.000000 . .
H9b H 0.1303(19) 0.0378(14) 0.2934(12) 0.048(4) Uani 1.000000 . .
C10 C 0.3057(2) 0.00626(15) 0.15600(12) 0.0282(3) Uani 1.000000 . .
H10a H 0.206(2) 0.0480(15) 0.1139(11) 0.054(5) Uani 1.000000 . .
H10b H 0.455(2) 0.0340(15) 0.1445(12) 0.062(5) Uani 1.000000 . .
C11 C 0.27162(18) -0.13888(14) 0.10157(10) 0.0273(3) Uani 1.000000 . .
B6 B 0.4484(2) 0.35824(15) 0.72628(13) 0.0211(3) Uani 1.000000 . .
H6 H 0.5555(15) 0.4086(11) 0.8070(9) 0.026(3) Uani 1.000000 . .
B11 B 0.3334(2) 0.19683(15) 0.69070(13) 0.0220(3) Uani 1.000000 . .
H11 H 0.3727(16) 0.1337(12) 0.7442(11) 0.039(4) Uani 1.000000 . .
B7 B 0.0892(2) 0.20354(15) 0.64841(13) 0.0226(3) Uani 1.000000 . .
H7 H -0.0288(17) 0.1468(13) 0.6744(11) 0.048(4) Uani 1.000000 . .
B3 B 0.0527(2) 0.36857(15) 0.65586(12) 0.0207(3) Uani 1.000000 . .
H3 H -0.0786(17) 0.4268(12) 0.6887(11) 0.043(4) Uani 1.000000 . .
B5 B 0.4363(2) 0.39600(15) 0.60285(12) 0.0204(3) Uani 1.000000 . .
H5 H 0.5518(17) 0.4758(12) 0.5995(10) 0.038(4) Uani 1.000000 . .
B10 B 0.4737(2) 0.23130(15) 0.59691(12) 0.0228(3) Uani 1.000000 . .
H10 H 0.6220(17) 0.1853(14) 0.5796(11) 0.049(4) Uani 1.000000 . .
B12 B 0.2488(2) 0.13457(15) 0.54746(12) 0.0227(3) Uani 1.000000 . .
H12 H 0.2381(17) 0.0179(12) 0.4969(10) 0.039(4) Uani 1.000000 . .
B8 B 0.0725(2) 0.24136(15) 0.52585(13) 0.0214(3) Uani 1.000000 . .
H8 H -0.0618(17) 0.2012(13) 0.4533(11) 0.044(4) Uani 1.000000 . .
B4 B 0.1914(2) 0.40194(15) 0.55966(12) 0.0196(3) Uani 1.000000 . .
H4 H 0.1462(17) 0.4796(12) 0.5214(10) 0.041(4) Uani 1.000000 . .
B9 B 0.3115(2) 0.25794(14) 0.49268(12) 0.0207(3) Uani 1.000000 . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.8108(14) . ?
S1 B9 1.8613(14) . ?
N2 C8 1.1480(15) . ?
N1 C5 1.1515(16) . ?
N3 C11 1.1482(17) . ?
C2 C1 1.6884(16) . ?
C2 C6 1.5252(16) . ?
C2 B6 1.7174(18) . ?
C2 B11 1.7059(19) . ?
C2 B7 1.6996(19) . ?
C2 B3 1.7233(19) . ?
C1 C3 1.5234(17) . ?
C1 B6 1.7298(18) . ?
C1 B3 1.7261(19) . ?
C1 B5 1.7109(17) . ?
C1 B4 1.6978(19) . ?
C6 H6a 1.136(14) . ?
C6 H6b 1.098(13) . ?
C6 C7 1.5358(18) . ?
C7 H7a 1.129(15) . ?
C7 H7b 1.104(14) . ?
C7 C8 1.4510(17) . ?
C3 H3a 1.054(15) . ?
C3 H3b 1.092(14) . ?
C3 C4 1.5301(19) . ?
C4 H4a 1.107(14) . ?
C4 H4b 1.092(13) . ?
C4 C5 1.4597(18) . ?
C9 H9a 1.074(14) . ?
C9 H9b 1.119(12) . ?
C9 C10 1.5263(19) . ?
C10 H10a 1.059(16) . ?
C10 H10b 1.121(14) . ?
C10 C11 1.461(2) . ?
B6 H6 1.172(10) . ?
B6 B11 1.768(2) . ?
B6 B5 1.778(2) . ?
B6 B10 1.769(2) . ?
B11 H11 1.154(12) . ?
B11 B7 1.772(2) . ?
B11 B10 1.762(2) . ?
B11 B12 1.765(2) . ?
B7 H7 1.156(13) . ?
B7 B3 1.769(2) . ?
B7 B12 1.779(2) . ?
B7 B8 1.767(2) . ?
B3 H3 1.165(11) . ?
B3 B8 1.768(2) . ?
B3 B4 1.7756(19) . ?
B5 H5 1.175(12) . ?
B5 B10 1.773(2) . ?
B5 B4 1.778(2) . ?
B5 B9 1.777(2) . ?
B10 H10 1.180(12) . ?
B10 B12 1.794(2) . ?
B10 B9 1.797(2) . ?
B12 H12 1.183(11) . ?
B12 B8 1.794(2) . ?
B12 B9 1.771(2) . ?
B8 H8 1.216(12) . ?
B8 B4 1.774(2) . ?
B8 B9 1.7968(19) . ?
B4 H4 1.152(12) . ?
B4 B9 1.771(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
B9 S1 C9 101.24(6) . . ?
C6 C2 C1 118.88(10) . . ?
B6 C2 C1 61.04(7) . . ?
B6 C2 C6 118.14(11) . . ?
B11 C2 C1 110.10(9) . . ?
B11 C2 C6 121.93(10) . . ?
B11 C2 B6 62.17(8) . . ?
B7 C2 C1 110.22(9) . . ?
B7 C2 C6 120.41(10) . . ?
B7 C2 B6 113.97(10) . . ?
B7 C2 B11 62.71(8) . . ?
B3 C2 C1 60.78(7) . . ?
B3 C2 C6 116.33(10) . . ?
B3 C2 B6 113.44(10) . . ?
B3 C2 B11 113.66(10) . . ?
B3 C2 B7 62.25(8) . . ?
C3 C1 C2 119.01(10) . . ?
B6 C1 C2 60.31(7) . . ?
B6 C1 C3 116.47(10) . . ?
B3 C1 C2 60.61(7) . . ?
B3 C1 C3 118.38(10) . . ?
B3 C1 B6 112.68(10) . . ?
B5 C1 C2 109.90(9) . . ?
B5 C1 C3 120.43(10) . . ?
B5 C1 B6 62.24(8) . . ?
B5 C1 B3 114.08(10) . . ?
B4 C1 C2 110.00(9) . . ?
B4 C1 C3 122.00(10) . . ?
B4 C1 B6 113.62(9) . . ?
B4 C1 B3 62.47(8) . . ?
B4 C1 B5 62.88(8) . . ?
H6a C6 C2 109.9(7) . . ?
H6b C6 C2 110.0(7) . . ?
H6b C6 H6a 113.0(11) . . ?
C7 C6 C2 112.13(10) . . ?
C7 C6 H6a 103.2(9) . . ?
C7 C6 H6b 108.5(7) . . ?
H7a C7 C6 111.5(9) . . ?
H7b C7 C6 111.2(8) . . ?
H7b C7 H7a 111.1(12) . . ?
C8 C7 C6 111.27(11) . . ?
C8 C7 H7a 107.0(8) . . ?
C8 C7 H7b 104.4(8) . . ?
C7 C8 N2 179.07(14) . . ?
H3a C3 C1 111.9(8) . . ?
H3b C3 C1 108.2(7) . . ?
H3b C3 H3a 105.6(11) . . ?
C4 C3 C1 113.02(11) . . ?
C4 C3 H3a 108.8(8) . . ?
C4 C3 H3b 109.0(8) . . ?
H4a C4 C3 109.3(8) . . ?
H4b C4 C3 110.0(7) . . ?
H4b C4 H4a 111.7(12) . . ?
C5 C4 C3 110.54(12) . . ?
C5 C4 H4a 108.0(8) . . ?
C5 C4 H4b 107.2(7) . . ?
C4 C5 N1 178.73(15) . . ?
H9a C9 S1 106.6(7) . . ?
H9b C9 S1 107.5(7) . . ?
H9b C9 H9a 109.5(10) . . ?
C10 C9 S1 108.85(10) . . ?
C10 C9 H9a 113.1(7) . . ?
C10 C9 H9b 111.1(7) . . ?
H10a C10 C9 112.0(7) . . ?
H10b C10 C9 110.0(8) . . ?
H10b C10 H10a 110.3(12) . . ?
C11 C10 C9 110.76(12) . . ?
C11 C10 H10a 106.2(8) . . ?
C11 C10 H10b 107.4(8) . . ?
C10 C11 N3 177.34(15) . . ?
C1 B6 C2 58.65(7) . . ?
H6 B6 C2 115.0(6) . . ?
H6 B6 C1 117.5(6) . . ?
B11 B6 C2 58.59(8) . . ?
B11 B6 C1 105.40(10) . . ?
B11 B6 H6 122.6(6) . . ?
B5 B6 C2 105.50(10) . . ?
B5 B6 C1 58.36(7) . . ?
B5 B6 H6 126.7(6) . . ?
B5 B6 B11 107.36(11) . . ?
B10 B6 C2 105.42(11) . . ?
B10 B6 C1 105.25(11) . . ?
B10 B6 H6 131.8(6) . . ?
B10 B6 B11 59.76(8) . . ?
B10 B6 B5 59.96(8) . . ?
B6 B11 C2 59.23(8) . . ?
H11 B11 C2 117.7(6) . . ?
H11 B11 B6 119.6(6) . . ?
B7 B11 C2 58.47(8) . . ?
B7 B11 B6 108.09(11) . . ?
B7 B11 H11 118.6(6) . . ?
B10 B11 C2 106.23(10) . . ?
B10 B11 B6 60.16(8) . . ?
B10 B11 H11 126.6(6) . . ?
B10 B11 B7 109.33(11) . . ?
B12 B11 C2 105.75(11) . . ?
B12 B11 B6 108.91(11) . . ?
B12 B11 H11 126.2(6) . . ?
B12 B11 B7 60.39(9) . . ?
B12 B11 B10 61.14(8) . . ?
B11 B7 C2 58.82(8) . . ?
H7 B7 C2 118.1(7) . . ?
H7 B7 B11 121.0(6) . . ?
B3 B7 C2 59.53(8) . . ?
B3 B7 B11 108.29(11) . . ?
B3 B7 H7 117.9(6) . . ?
B12 B7 C2 105.41(10) . . ?
B12 B7 B11 59.61(8) . . ?
B12 B7 H7 127.6(6) . . ?
B12 B7 B3 108.50(10) . . ?
B8 B7 C2 106.11(10) . . ?
B8 B7 B11 108.45(10) . . ?
B8 B7 H7 125.4(7) . . ?
B8 B7 B3 59.98(8) . . ?
B8 B7 B12 60.77(8) . . ?
C1 B3 C2 58.61(7) . . ?
B7 B3 C2 58.22(8) . . ?
B7 B3 C1 105.30(10) . . ?
H3 B3 C2 118.8(7) . . ?
H3 B3 C1 117.7(6) . . ?
H3 B3 B7 125.0(6) . . ?
B8 B3 C2 105.06(10) . . ?
B8 B3 C1 105.21(10) . . ?
B8 B3 B7 59.95(8) . . ?
B8 B3 H3 129.7(7) . . ?
B4 B3 C2 104.87(10) . . ?
B4 B3 C1 57.98(7) . . ?
B4 B3 B7 107.37(10) . . ?
B4 B3 H3 123.6(6) . . ?
B4 B3 B8 60.10(8) . . ?
B6 B5 C1 59.40(7) . . ?
H5 B5 C1 116.2(6) . . ?
H5 B5 B6 117.2(6) . . ?
B10 B5 C1 105.91(10) . . ?
B10 B5 B6 59.76(8) . . ?
B10 B5 H5 126.8(6) . . ?
B4 B5 C1 58.20(7) . . ?
B4 B5 B6 107.52(10) . . ?
B4 B5 H5 120.7(6) . . ?
B4 B5 B10 108.39(11) . . ?
B9 B5 C1 104.98(10) . . ?
B9 B5 B6 108.02(10) . . ?
B9 B5 H5 129.7(6) . . ?
B9 B5 B10 60.80(8) . . ?
B9 B5 B4 59.73(8) . . ?
B11 B10 B6 60.08(8) . . ?
B5 B10 B6 60.28(8) . . ?
B5 B10 B11 107.85(10) . . ?
H10 B10 B6 120.2(7) . . ?
H10 B10 B11 121.4(7) . . ?
H10 B10 B5 121.7(6) . . ?
B12 B10 B6 107.56(10) . . ?
B12 B10 B11 59.51(8) . . ?
B12 B10 B5 107.18(11) . . ?
B12 B10 H10 123.3(7) . . ?
B9 B10 B6 107.59(10) . . ?
B9 B10 B11 106.73(10) . . ?
B9 B10 B5 59.73(8) . . ?
B9 B10 H10 123.8(7) . . ?
B9 B10 B12 59.11(8) . . ?
B7 B12 B11 60.00(8) . . ?
B10 B12 B11 59.34(8) . . ?
B10 B12 B7 107.59(11) . . ?
H12 B12 B11 119.4(6) . . ?
H12 B12 B7 119.8(6) . . ?
H12 B12 B10 122.2(6) . . ?
B8 B12 B11 107.58(10) . . ?
B8 B12 B7 59.29(8) . . ?
B8 B12 B10 108.67(11) . . ?
B8 B12 H12 122.8(6) . . ?
B9 B12 B11 107.72(11) . . ?
B9 B12 B7 107.69(11) . . ?
B9 B12 B10 60.52(8) . . ?
B9 B12 H12 124.6(6) . . ?
B9 B12 B8 60.53(8) . . ?
B3 B8 B7 60.07(8) . . ?
B12 B8 B7 59.94(8) . . ?
B12 B8 B3 107.91(11) . . ?
H8 B8 B7 123.3(6) . . ?
H8 B8 B3 121.8(6) . . ?
H8 B8 B12 122.7(6) . . ?
B4 B8 B7 107.52(11) . . ?
B4 B8 B3 60.17(8) . . ?
B4 B8 B12 106.77(11) . . ?
B4 B8 H8 121.1(6) . . ?
B9 B8 B7 107.07(11) . . ?
B9 B8 B3 107.70(10) . . ?
B9 B8 B12 59.11(8) . . ?
B9 B8 H8 121.3(6) . . ?
B9 B8 B4 59.44(8) . . ?
B3 B4 C1 59.55(8) . . ?
B5 B4 C1 58.92(8) . . ?
B5 B4 B3 108.48(11) . . ?
B8 B4 C1 106.14(10) . . ?
B8 B4 B3 59.73(8) . . ?
B8 B4 B5 108.98(11) . . ?
H4 B4 C1 119.5(6) . . ?
H4 B4 B3 119.8(6) . . ?
H4 B4 B5 119.9(6) . . ?
H4 B4 B8 125.0(6) . . ?
B9 B4 C1 105.84(10) . . ?
B9 B4 B3 108.52(10) . . ?
B9 B4 B5 60.12(8) . . ?
B9 B4 B8 60.91(8) . . ?
B9 B4 H4 125.3(6) . . ?
B5 B9 S1 119.17(9) . . ?
B10 B9 S1 124.56(9) . . ?
B10 B9 B5 59.47(8) . . ?
B12 B9 S1 125.90(10) . . ?
B12 B9 B5 107.98(10) . . ?
B12 B9 B10 60.37(8) . . ?
B8 B9 S1 121.22(10) . . ?
B8 B9 B5 108.01(10) . . ?
B8 B9 B10 108.41(10) . . ?
B8 B9 B12 60.35(8) . . ?
B4 B9 S1 117.41(9) . . ?
B4 B9 B5 60.15(8) . . ?
B4 B9 B10 107.66(10) . . ?
B4 B9 B12 107.92(10) . . ?
B4 B9 B8 59.65(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C9 C10 C11 171.58(11) . . . . ?
C2 C1 C3 C4 -128.03(12) . . . . ?
C2 C1 B4 B3 38.87(11) . . . . ?
C2 C1 B4 B5 -102.74(13) . . . . ?
C2 C1 B4 B8 0.02(9) . . . . ?
C2 C1 B4 B9 -63.62(9) . . . . ?
C2 C6 C7 C8 179.88(12) . . . . ?
C1 C3 C4 C5 176.91(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C6 H6a 0.004000 0.002755 -0.006368 -0.002470
C6 H6b 0.004000 0.003402 0.002721 -0.001699
H6a H6b 0.004000 -0.045341 0.007277 0.003242
C7 H7a 0.004000 0.000796 -0.000712 -0.005980
C7 H7b 0.004000 -0.005347 -0.000408 0.001004
H7a H7b 0.004000 0.048264 0.009467 -0.000234

####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 2190613'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-24 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C8 H19 B10 N O3, C2 H4 O2'
_chemical_formula_sum            'C10 H23 B10 N O5'
_chemical_formula_weight         345.540
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.4064(1)
_cell_length_b                   11.1792(2)
_cell_length_c                   12.0917(2)
_cell_angle_alpha                62.736(1)
_cell_angle_beta                 85.701(1)
_cell_angle_gamma                86.130(1)
_cell_volume                     886.82(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      3.27
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0381 after correction.
The Ratio of minimum to maximum transmission is 0.8654.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       prism
_exptl_crystal_F_000             360.225
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22816
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3340
_reflns_number_total             3475
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.2180
_refine_diff_density_min         -0.0922
_refine_diff_density_rms         0.0265
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             9.9303
_refine_ls_goodness_of_fit_ref   1.1211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     470
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.1010
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+0.1369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0496
_olex2_refinement_description    
;
1. Restrained distances
 C2S-H2Sa \\sim C2S-H2Sd
 with sigma of 0.02
 C2S-H2Sb \\sim C2S-H2Se
 with sigma of 0.02
 C2S-H2Sc \\sim C2S-H2Sf
 with sigma of 0.02
2. Rigid body (RIGU) restrains
 C1S, O1S, O2S, C2S, H2S, H2Sa, H2Sb, H2Sc, H2Sd, H2Se, H2Sf
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H2Sd)=Sof(H2Se)=Sof(H2Sf)=1-FVAR(1)
 Sof(H2Sa)=Sof(H2Sb)=Sof(H2Sc)=FVAR(1)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
O1 O 0.89227(7) 0.64863(5) 0.38177(5) 0.02127(12) Uani 1.000000 . . .
O2 O 0.56042(7) 0.34963(5) 0.60423(5) 0.01954(12) Uani 1.000000 . . .
O3 O 0.37905(8) 0.17694(6) 0.66074(5) 0.02118(12) Uani 1.000000 . . .
H3 H 0.2850(17) 0.2473(13) 0.6472(11) 0.041(3) Uani 1.000000 . . .
N1 N 0.75219(8) 0.50094(6) 0.34137(5) 0.01435(12) Uani 1.000000 . . .
H1 H 0.6337(12) 0.5299(10) 0.3737(9) 0.031(2) Uani 1.000000 . . .
C1 C 0.95557(9) 0.32564(7) 0.28804(6) 0.01287(14) Uani 1.000000 . . .
C2 C 0.80757(8) 0.23103(6) 0.40244(6) 0.01174(13) Uani 1.000000 . . .
C3 C 1.11327(9) 0.37921(7) 0.32342(7) 0.01615(14) Uani 1.000000 . . .
H3a H 1.1355(13) 0.3161(9) 0.4215(9) 0.035(2) Uani 1.000000 . . .
H3b H 1.2344(12) 0.3722(9) 0.2675(9) 0.033(2) Uani 1.000000 . . .
C4 C 1.08253(10) 0.52581(8) 0.29958(8) 0.01809(15) Uani 1.000000 . . .
H4a H 1.1864(12) 0.5528(10) 0.3421(9) 0.038(2) Uani 1.000000 . . .
H4b H 1.0917(11) 0.5948(10) 0.2009(9) 0.032(2) Uani 1.000000 . . .
C5 C 0.90183(9) 0.56176(7) 0.34532(6) 0.01605(14) Uani 1.000000 . . .
C6 C 0.84535(9) 0.20300(7) 0.53464(6) 0.01382(14) Uani 1.000000 . . .
H6a H 0.9682(11) 0.1383(9) 0.5622(8) 0.031(2) Uani 1.000000 . . .
H6b H 0.8716(11) 0.2963(9) 0.5363(8) 0.026(2) Uani 1.000000 . . .
C7 C 0.69123(10) 0.13587(7) 0.63087(7) 0.01595(14) Uani 1.000000 . . .
H7a H 0.6378(12) 0.0543(9) 0.6219(8) 0.030(2) Uani 1.000000 . . .
H7b H 0.7441(12) 0.0950(9) 0.7235(8) 0.033(2) Uani 1.000000 . . .
C8 C 0.53804(9) 0.23273(7) 0.62936(6) 0.01519(14) Uani 1.000000 . . .
B3 B 0.75025(10) 0.39889(7) 0.29758(7) 0.01267(15) Uani 1.000000 . . .
B4 B 0.85146(10) 0.42254(8) 0.15146(7) 0.01466(15) Uani 1.000000 . . .
H4 H 0.9093(12) 0.5296(9) 0.0882(8) 0.032(2) Uani 1.000000 . . .
B5 B 0.97844(11) 0.27409(8) 0.17423(7) 0.01652(16) Uani 1.000000 . . .
H5 H 1.1236(12) 0.2819(9) 0.1253(8) 0.035(2) Uani 1.000000 . . .
B6 B 0.95357(11) 0.15602(8) 0.33341(7) 0.01479(15) Uani 1.000000 . . .
H6 H 1.0745(12) 0.0908(9) 0.3910(8) 0.033(2) Uani 1.000000 . . .
B7 B 0.72250(11) 0.11487(8) 0.36886(7) 0.01506(15) Uani 1.000000 . . .
H7 H 0.6848(12) 0.0101(8) 0.4517(8) 0.030(2) Uani 1.000000 . . .
B8 B 0.59722(10) 0.26561(8) 0.34775(7) 0.01378(15) Uani 1.000000 . . .
H8 H 0.4736(11) 0.2594(9) 0.4176(8) 0.032(2) Uani 1.000000 . . .
B9 B 0.61975(10) 0.38476(8) 0.18748(7) 0.01539(15) Uani 1.000000 . . .
H9 H 0.5038(11) 0.4671(9) 0.1373(8) 0.032(2) Uani 1.000000 . . .
B10 B 0.76183(11) 0.30686(8) 0.11005(7) 0.01757(16) Uani 1.000000 . . .
H10 H 0.7467(13) 0.3347(9) 0.0030(9) 0.038(2) Uani 1.000000 . . .
B11 B 0.82648(11) 0.14103(8) 0.22264(7) 0.01796(16) Uani 1.000000 . . .
H11 H 0.8565(13) 0.0519(9) 0.1975(8) 0.035(2) Uani 1.000000 . . .
B12 B 0.60264(11) 0.21000(8) 0.23149(7) 0.01736(16) Uani 1.000000 . . .
H12 H 0.4704(12) 0.1695(10) 0.2140(9) 0.038(2) Uani 1.000000 . . .
O1S O 0.79306(9) 1.01808(6) -0.05259(6) 0.03776(16) Uani 1.000000 . U .
O2S O 0.92581(9) 0.83026(7) 0.08752(6) 0.03781(16) Uani 1.000000 . U .
H2S H 1.025(2) 0.9006(15) 0.0654(15) 0.068(5) Uani 1.000000 . U .
C1S C 0.78909(12) 0.89713(9) 0.02207(7) 0.02972(19) Uani 1.000000 . U .
C2S C 0.62472(13) 0.81734(11) 0.04397(9) 0.0356(2) Uani 1.000000 D U .
H2Sa H 0.661(3) 0.710(2) 0.100(2) 0.047(4) Uani 0.489(12) D U 1
H2Sb H 0.522(3) 0.854(2) 0.094(2) 0.040(3) Uani 0.489(12) D U 1
H2Sc H 0.577(3) 0.843(3) -0.047(2) 0.047(4) Uani 0.489(12) D U 1
H2Sd H 0.647(3) 0.744(2) 0.011(2) 0.043(4) Uani 0.511(12) D U 2
H2Se H 0.590(3) 0.755(2) 0.1410(18) 0.045(3) Uani 0.511(12) D U 2
H2Sf H 0.521(3) 0.881(2) -0.003(2) 0.048(4) Uani 0.511(12) D U 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.2331(8) . ?
O2 C8 1.2188(8) . ?
O3 H3 0.978(14) . ?
O3 C8 1.3172(9) . ?
N1 H1 1.027(9) . ?
N1 C5 1.3537(9) . ?
N1 B3 1.4625(9) . ?
C1 C2 1.6800(9) . ?
C1 C3 1.5198(9) . ?
C1 B3 1.6995(9) . ?
C1 B4 1.7131(10) . ?
C1 B5 1.7127(10) . ?
C1 B6 1.7166(10) . ?
C2 C6 1.5257(9) . ?
C2 B3 1.7614(10) . ?
C2 B6 1.7184(9) . ?
C2 B7 1.6970(10) . ?
C2 B8 1.6890(9) . ?
C3 H3a 1.086(9) . ?
C3 H3b 1.103(9) . ?
C3 C4 1.5322(10) . ?
C4 H4a 1.087(9) . ?
C4 H4b 1.084(9) . ?
C4 C5 1.5095(9) . ?
C6 H6a 1.094(8) . ?
C6 H6b 1.083(9) . ?
C6 C7 1.5286(9) . ?
C7 H7a 1.071(9) . ?
C7 H7b 1.091(9) . ?
C7 C8 1.5097(9) . ?
B3 B4 1.7759(11) . ?
B3 B8 1.7803(11) . ?
B3 B9 1.7714(10) . ?
B4 H4 1.176(9) . ?
B4 B5 1.7675(11) . ?
B4 B9 1.7693(11) . ?
B4 B10 1.7672(11) . ?
B5 H5 1.176(8) . ?
B5 B6 1.7699(11) . ?
B5 B10 1.7769(11) . ?
B5 B11 1.7752(12) . ?
B6 H6 1.165(9) . ?
B6 B7 1.7720(11) . ?
B6 B11 1.7674(11) . ?
B7 H7 1.175(8) . ?
B7 B8 1.7877(11) . ?
B7 B11 1.7768(11) . ?
B7 B12 1.7757(11) . ?
B8 H8 1.181(8) . ?
B8 B9 1.7816(11) . ?
B8 B12 1.7757(11) . ?
B9 H9 1.189(8) . ?
B9 B10 1.7940(11) . ?
B9 B12 1.7852(11) . ?
B10 H10 1.197(9) . ?
B10 B11 1.7847(11) . ?
B10 B12 1.7818(11) . ?
B11 H11 1.171(8) . ?
B11 B12 1.7975(12) . ?
B12 H12 1.178(9) . ?
O1S C1S 1.2358(11) . ?
O2S H2S 1.044(15) . ?
O2S C1S 1.2986(10) . ?
C1S C2S 1.4932(13) . ?
C2S H2Sa 1.10(2) . ?
C2S H2Sb 1.105(19) . ?
C2S H2Sc 1.08(2) . ?
C2S H2Sd 1.061(18) . ?
C2S H2Se 1.077(19) . ?
C2S H2Sf 1.019(19) . ?

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
C8 O3 H3 108.7(6) . . ?
C5 N1 H1 115.2(5) . . ?
B3 N1 H1 119.8(5) . . ?
B3 N1 C5 125.05(6) . . ?
C3 C1 C2 117.82(5) . . ?
B3 C1 C2 62.82(4) . . ?
B3 C1 C3 114.71(5) . . ?
B4 C1 C2 111.78(5) . . ?
B4 C1 C3 120.32(6) . . ?
B4 C1 B3 62.72(4) . . ?
B5 C1 C2 110.70(5) . . ?
B5 C1 C3 122.02(6) . . ?
B5 C1 B3 114.52(5) . . ?
B5 C1 B4 62.12(4) . . ?
B6 C1 C2 60.77(4) . . ?
B6 C1 C3 118.43(5) . . ?
B6 C1 B3 114.94(5) . . ?
B6 C1 B4 113.53(5) . . ?
B6 C1 B5 62.15(4) . . ?
C6 C2 C1 117.00(5) . . ?
B3 C2 C1 59.13(4) . . ?
B3 C2 C6 116.77(5) . . ?
B6 C2 C1 60.66(4) . . ?
B6 C2 C6 116.99(5) . . ?
B6 C2 B3 111.72(5) . . ?
B7 C2 C1 110.22(5) . . ?
B7 C2 C6 122.90(6) . . ?
B7 C2 B3 114.07(5) . . ?
B7 C2 B6 62.50(4) . . ?
B8 C2 C1 109.02(5) . . ?
B8 C2 C6 122.81(5) . . ?
B8 C2 B3 62.08(4) . . ?
B8 C2 B6 114.21(5) . . ?
B8 C2 B7 63.74(4) . . ?
H3a C3 C1 108.5(5) . . ?
H3b C3 C1 107.7(5) . . ?
H3b C3 H3a 109.3(7) . . ?
C4 C3 C1 113.32(6) . . ?
C4 C3 H3a 109.2(5) . . ?
C4 C3 H3b 108.7(5) . . ?
H4a C4 C3 110.1(5) . . ?
H4b C4 C3 111.5(5) . . ?
H4b C4 H4a 106.6(7) . . ?
C5 C4 C3 116.48(6) . . ?
C5 C4 H4a 106.9(5) . . ?
C5 C4 H4b 104.5(5) . . ?
N1 C5 O1 121.30(6) . . ?
C4 C5 O1 119.60(6) . . ?
C4 C5 N1 119.06(6) . . ?
H6a C6 C2 108.1(5) . . ?
H6b C6 C2 109.8(4) . . ?
H6b C6 H6a 107.6(6) . . ?
C7 C6 C2 114.22(6) . . ?
C7 C6 H6a 109.1(5) . . ?
C7 C6 H6b 107.9(4) . . ?
H7a C7 C6 112.5(5) . . ?
H7b C7 C6 108.3(5) . . ?
H7b C7 H7a 107.6(7) . . ?
C8 C7 C6 113.53(6) . . ?
C8 C7 H7a 109.2(5) . . ?
C8 C7 H7b 105.2(5) . . ?
O3 C8 O2 123.71(6) . . ?
C7 C8 O2 123.24(6) . . ?
C7 C8 O3 113.04(6) . . ?
C1 B3 N1 115.14(6) . . ?
C2 B3 N1 117.94(5) . . ?
C2 B3 C1 58.05(4) . . ?
B4 B3 N1 122.53(6) . . ?
B4 B3 C1 59.02(4) . . ?
B4 B3 C2 105.16(5) . . ?
B8 B3 N1 127.15(6) . . ?
B8 B3 C1 104.03(5) . . ?
B8 B3 C2 56.96(4) . . ?
B8 B3 B4 107.43(5) . . ?
B9 B3 N1 132.41(6) . . ?
B9 B3 C1 105.12(5) . . ?
B9 B3 C2 104.20(5) . . ?
B9 B3 B4 59.84(4) . . ?
B9 B3 B8 60.22(4) . . ?
B3 B4 C1 58.27(4) . . ?
H4 B4 C1 116.7(4) . . ?
H4 B4 B3 115.4(4) . . ?
B5 B4 C1 58.93(4) . . ?
B5 B4 B3 108.19(5) . . ?
B5 B4 H4 121.3(4) . . ?
B9 B4 C1 104.64(5) . . ?
B9 B4 B3 59.95(4) . . ?
B9 B4 H4 126.1(4) . . ?
B9 B4 B5 108.98(6) . . ?
B10 B4 C1 105.28(5) . . ?
B10 B4 B3 108.85(6) . . ?
B10 B4 H4 130.2(4) . . ?
B10 B4 B5 60.36(4) . . ?
B10 B4 B9 60.96(4) . . ?
B4 B5 C1 58.95(4) . . ?
H5 B5 C1 116.1(4) . . ?
H5 B5 B4 119.7(4) . . ?
B6 B5 C1 59.04(4) . . ?
B6 B5 B4 108.38(5) . . ?
B6 B5 H5 117.2(5) . . ?
B10 B5 C1 104.88(5) . . ?
B10 B5 B4 59.81(4) . . ?
B10 B5 H5 129.8(4) . . ?
B10 B5 B6 108.00(6) . . ?
B11 B5 C1 105.15(5) . . ?
B11 B5 B4 108.36(6) . . ?
B11 B5 H5 127.7(4) . . ?
B11 B5 B6 59.81(4) . . ?
B11 B5 B10 60.32(5) . . ?
C2 B6 C1 58.56(4) . . ?
B5 B6 C1 58.82(4) . . ?
B5 B6 C2 106.27(5) . . ?
H6 B6 C1 116.3(4) . . ?
H6 B6 C2 116.9(4) . . ?
H6 B6 B5 123.0(4) . . ?
B7 B6 C1 105.12(5) . . ?
B7 B6 C2 58.16(4) . . ?
B7 B6 B5 108.36(6) . . ?
B7 B6 H6 125.3(4) . . ?
B11 B6 C1 105.32(5) . . ?
B11 B6 C2 105.48(5) . . ?
B11 B6 B5 60.25(4) . . ?
B11 B6 H6 131.4(4) . . ?
B11 B6 B7 60.27(4) . . ?
B6 B7 C2 59.34(4) . . ?
H7 B7 C2 118.4(4) . . ?
H7 B7 B6 119.0(4) . . ?
B8 B7 C2 57.91(4) . . ?
B8 B7 B6 106.98(5) . . ?
B8 B7 H7 121.0(4) . . ?
B11 B7 C2 105.99(5) . . ?
B11 B7 B6 59.74(4) . . ?
B11 B7 H7 125.7(4) . . ?
B11 B7 B8 108.20(6) . . ?
B12 B7 C2 105.02(5) . . ?
B12 B7 B6 107.88(6) . . ?
B12 B7 H7 127.3(4) . . ?
B12 B7 B8 59.78(4) . . ?
B12 B7 B11 60.79(5) . . ?
B3 B8 C2 60.96(4) . . ?
B7 B8 C2 58.35(4) . . ?
B7 B8 B3 108.84(5) . . ?
H8 B8 C2 118.2(4) . . ?
H8 B8 B3 119.7(4) . . ?
H8 B8 B7 119.4(4) . . ?
B9 B8 C2 106.85(5) . . ?
B9 B8 B3 59.64(4) . . ?
B9 B8 B7 108.30(5) . . ?
B9 B8 H8 126.3(4) . . ?
B12 B8 C2 105.37(5) . . ?
B12 B8 B3 108.05(5) . . ?
B12 B8 B7 59.78(4) . . ?
B12 B8 H8 126.2(4) . . ?
B12 B8 B9 60.24(4) . . ?
B4 B9 B3 60.21(4) . . ?
B8 B9 B3 60.14(4) . . ?
B8 B9 B4 107.67(5) . . ?
H9 B9 B3 120.1(4) . . ?
H9 B9 B4 121.2(4) . . ?
H9 B9 B8 122.0(4) . . ?
B10 B9 B3 107.85(5) . . ?
B10 B9 B4 59.46(4) . . ?
B10 B9 B8 107.33(5) . . ?
B10 B9 H9 123.0(4) . . ?
B12 B9 B3 108.02(5) . . ?
B12 B9 B4 107.29(5) . . ?
B12 B9 B8 59.71(4) . . ?
B12 B9 H9 123.4(4) . . ?
B12 B9 B10 59.71(4) . . ?
B5 B10 B4 59.83(4) . . ?
B9 B10 B4 59.58(4) . . ?
B9 B10 B5 107.46(5) . . ?
H10 B10 B4 120.7(4) . . ?
H10 B10 B5 121.0(5) . . ?
H10 B10 B9 122.1(5) . . ?
B11 B10 B4 107.95(5) . . ?
B11 B10 B5 59.79(5) . . ?
B11 B10 B9 108.38(5) . . ?
B11 B10 H10 122.1(5) . . ?
B12 B10 B4 107.54(5) . . ?
B12 B10 B5 107.78(6) . . ?
B12 B10 B9 59.90(4) . . ?
B12 B10 H10 123.3(5) . . ?
B12 B10 B11 60.53(5) . . ?
B6 B11 B5 59.95(4) . . ?
B7 B11 B5 107.91(5) . . ?
B7 B11 B6 59.99(4) . . ?
B10 B11 B5 59.89(4) . . ?
B10 B11 B6 107.77(5) . . ?
B10 B11 B7 107.78(6) . . ?
H11 B11 B5 121.4(4) . . ?
H11 B11 B6 120.8(5) . . ?
H11 B11 B7 121.5(4) . . ?
H11 B11 B10 122.7(4) . . ?
B12 B11 B5 107.16(6) . . ?
B12 B11 B6 107.12(5) . . ?
B12 B11 B7 59.57(4) . . ?
B12 B11 B10 59.66(4) . . ?
B12 B11 H11 123.5(5) . . ?
B8 B12 B7 60.45(4) . . ?
B9 B12 B7 108.67(5) . . ?
B9 B12 B8 60.04(4) . . ?
B10 B12 B7 107.95(6) . . ?
B10 B12 B8 108.12(5) . . ?
B10 B12 B9 60.39(4) . . ?
B11 B12 B7 59.63(4) . . ?
B11 B12 B8 107.82(5) . . ?
B11 B12 B9 108.20(6) . . ?
B11 B12 B10 59.81(4) . . ?
H12 B12 B7 120.9(5) . . ?
H12 B12 B8 119.6(5) . . ?
H12 B12 B9 120.6(5) . . ?
H12 B12 B10 123.3(5) . . ?
H12 B12 B11 123.6(5) . . ?
C1S O2S H2S 105.6(8) . . ?
O2S C1S O1S 122.91(9) . . ?
C2S C1S O1S 122.00(8) . . ?
C2S C1S O2S 115.08(8) . . ?
H2Sa C2S C1S 108.7(12) . . ?
H2Sb C2S C1S 106.2(11) . . ?
H2Sb C2S H2Sa 112.0(17) . . ?
H2Sc C2S C1S 106.5(13) . . ?
H2Sc C2S H2Sa 114.7(17) . . ?
H2Sc C2S H2Sb 108.4(16) . . ?
H2Sd C2S C1S 111.7(11) . . ?
H2Sd C2S H2Sa 53.5(14) . . ?
H2Sd C2S H2Sb 142.1(16) . . ?
H2Sd C2S H2Sc 62.9(14) . . ?
H2Se C2S C1S 113.7(11) . . ?
H2Se C2S H2Sa 52.5(14) . . ?
H2Se C2S H2Sb 60.3(14) . . ?
H2Se C2S H2Sc 139.9(17) . . ?
H2Se C2S H2Sd 101.1(16) . . ?
H2Sf C2S C1S 109.1(13) . . ?
H2Sf C2S H2Sa 142.1(18) . . ?
H2Sf C2S H2Sb 60.1(14) . . ?
H2Sf C2S H2Sc 49.4(13) . . ?
H2Sf C2S H2Sd 107.6(16) . . ?
H2Sf C2S H2Se 113.3(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 N1 B3 178.88(6) . . . . ?
O1 C5 C4 C3 147.38(7) . . . . ?
O2 C8 C7 C6 -32.96(7) . . . . ?
O3 C8 C7 C6 148.52(6) . . . . ?
N1 C5 C4 C3 -34.88(7) . . . . ?
N1 B3 C1 C2 108.50(7) . . . . ?
N1 B3 C1 C3 -1.45(7) . . . . ?
N1 B3 C1 B4 -114.27(8) . . . . ?
N1 B3 C1 B5 -149.82(6) . . . . ?
N1 B3 C1 B6 140.92(6) . . . . ?
C1 C2 C6 C7 170.81(6) . . . . ?
C1 C2 B7 B6 38.71(6) . . . . ?
C1 C2 B7 B8 -101.86(7) . . . . ?
C1 C2 B7 B11 -0.10(5) . . . . ?
C1 C2 B7 B12 -63.44(5) . . . . ?
C1 C2 B8 B3 -37.17(6) . . . . ?
C1 C2 B8 B7 103.74(7) . . . . ?
C1 C2 B8 B9 2.28(5) . . . . ?
C1 C2 B8 B12 65.25(5) . . . . ?
C1 C3 C4 C5 47.36(7) . . . . ?
C2 C6 C7 C8 -79.24(6) . . . . ?


_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      cc-pVTZ
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-08-20_12-54-31
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C2S H2Sa 1 1
C2S H2Sb 1 2
C2S H2Sc 1 3
C2S H2Sd 1 1
C2S H2Se 1 2
C2S H2Sf 1 3

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.0805 0.0196 0.0196
2 0.0200 1.0910 0.0143 0.0143
3 0.0200 1.0488 0.0298 0.0298

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O1S O2S 0.004000 0.001002 -0.001376 0.001570
O1S C1S 0.004000 0.000008 -0.002752 0.002410
O1S C2S 0.004000 -0.003722 -0.004130 -0.002037
O2S H2S 0.004000 -0.002818 0.001891 -0.000740
O2S C1S 0.004000 -0.000262 0.002216 -0.000754
O2S C2S 0.004000 0.004424 0.004016 0.001501
H2S C1S 0.004000 -0.012900 -0.007290 0.022032
C1S C2S 0.004000 -0.001801 -0.002281 -0.001631
C1S H2Sa 0.004000 0.000408 -0.003640 -0.014024
C1S H2Sb 0.004000 0.003778 -0.003886 -0.003034
C1S H2Sc 0.004000 0.003063 -0.004100 -0.012483
C1S H2Sd 0.004000 -0.001937 -0.001638 -0.006285
C1S H2Se 0.004000 -0.001081 -0.001771 -0.012157
C1S H2Sf 0.004000 -0.000312 -0.004525 -0.016707
C2S H2Sa 0.004000 0.000019 -0.003553 -0.006396
C2S H2Sb 0.004000 -0.000080 -0.000629 -0.004629
C2S H2Sc 0.004000 0.001431 0.001193 -0.007108
C2S H2Sd 0.004000 -0.000525 0.001797 -0.003461
C2S H2Se 0.004000 0.000082 -0.000989 -0.006736
C2S H2Sf 0.004000 -0.001094 -0.002216 -0.007858
H2Sa H2Sb 0.004000 -0.002626 -0.003457 0.002287
H2Sa H2Sc 0.004000 0.002597 0.006753 0.001815
H2Sa H2Sd 0.004000 0.002859 0.002041 0.003563
H2Sa H2Se 0.004000 0.003702 -0.003310 0.001393
H2Sa H2Sf 0.004000 -0.002375 0.005576 0.001381
H2Sb H2Sc 0.004000 -0.004062 0.002848 -0.001690
H2Sb H2Sd 0.004000 0.000248 0.000672 -0.000526
H2Sb H2Se 0.004000 -0.003345 0.001512 -0.002051
H2Sb H2Sf 0.004000 -0.003661 0.002821 -0.003404
H2Sc H2Sd 0.004000 0.001365 -0.004381 0.001548
H2Sc H2Se 0.004000 -0.001412 -0.006115 0.001153
H2Sc H2Sf 0.004000 -0.004146 0.000493 -0.000146
H2Sd H2Se 0.004000 0.003549 -0.002222 -0.000365
H2Sd H2Sf 0.004000 -0.001794 0.003255 -0.000532
H2Se H2Sf 0.004000 -0.006051 0.005194 -0.001712

