# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_SP003_002
_database_code_depnum_ccdc_archive 'CCDC 2217742'
loop_
_audit_author_name
_audit_author_address
'ruibin wang'
;Guangdong Technion  Israel Institute of Technology
China
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H27 B N2 O4 S'
_chemical_formula_sum            'C18 H27 B N2 O4 S'
_chemical_formula_weight         378.28

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                   6.4445(15)
_cell_length_b                   11.458(3)
_cell_length_c                   13.656(3)
_cell_angle_alpha                80.205(7)
_cell_angle_beta                 85.649(7)
_cell_angle_gamma                82.844(7)
_cell_volume                     984.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7025
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.36

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\/Y\`iS 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32379
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.547
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3803
_reflns_number_gt                2664
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          
;
 Refined as a 2-component 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)+(0.1842P)²+0.3647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3803
_refine_ls_number_parameters     363
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.2708
_refine_ls_wR_factor_gt          0.2382
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_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
N3 N 0.2295(5) 0.5648(3) 0.8592(2) 0.0642(9) Uani 1 1 d D . . . .
H3 H 0.143680 0.534765 0.905179 0.077 Uiso 1 1 calc R U . A 1
C1 C 0.2735(11) 0.7075(7) 0.7086(5) 0.0770(18) Uani 0.778(7) 1 d . . P B 1
H1A H 0.249432 0.792274 0.683906 0.092 Uiso 0.778(7) 1 calc R U P B 1
H1B H 0.212801 0.666392 0.663170 0.092 Uiso 0.778(7) 1 calc R U P B 1
C2 C 0.165(2) 0.6832(12) 0.8061(9) 0.080(5) Uani 0.778(7) 1 d . . P B 1
H2A H 0.192008 0.741965 0.845595 0.096 Uiso 0.778(7) 1 calc R U P B 1
H2B H 0.015390 0.691420 0.798024 0.096 Uiso 0.778(7) 1 calc R U P B 1
C4 C 0.400(2) 0.5020(9) 0.8438(9) 0.060(3) Uani 0.778(7) 1 d . . P B 1
C5 C 0.563(3) 0.5399(12) 0.7556(9) 0.061(4) Uani 0.778(7) 1 d . . P B 1
H5A H 0.702258 0.532309 0.780402 0.073 Uiso 0.778(7) 1 calc R U P B 1
H5B H 0.566669 0.488034 0.706076 0.073 Uiso 0.778(7) 1 calc R U P B 1
C6 C 0.4987(11) 0.6715(6) 0.7074(5) 0.0749(18) Uani 0.778(7) 1 d . . P B 1
H6 H 0.552998 0.720072 0.750042 0.090 Uiso 0.778(7) 1 calc R U P B 1
B18 B 0.6116(14) 0.7060(8) 0.6016(6) 0.062(3) Uani 0.778(7) 1 d D . P B 1
O19 O 0.7728(14) 0.6395(5) 0.5600(5) 0.095(3) Uani 0.778(7) 1 d D . P B 1
O20 O 0.5450(12) 0.8049(6) 0.5399(5) 0.085(2) Uani 0.778(7) 1 d D . P B 1
C21 C 0.8087(10) 0.6951(6) 0.4570(4) 0.0702(18) Uani 0.778(7) 1 d D . P B 1
C22 C 1.0484(10) 0.6918(8) 0.4343(5) 0.093(2) Uani 0.778(7) 1 d D . P B 1
H22A H 1.075926 0.728072 0.366575 0.139 Uiso 0.778(7) 1 calc R U P B 1
H22B H 1.106227 0.734777 0.478229 0.139 Uiso 0.778(7) 1 calc R U P B 1
H22C H 1.111596 0.610572 0.443951 0.139 Uiso 0.778(7) 1 calc R U P B 1
C23 C 0.7114(18) 0.6219(10) 0.3956(7) 0.145(4) Uani 0.778(7) 1 d D . P B 1
H23A H 0.730202 0.654471 0.326393 0.218 Uiso 0.778(7) 1 calc R U P B 1
H23B H 0.777117 0.541212 0.407149 0.218 Uiso 0.778(7) 1 calc R U P B 1
H23C H 0.564445 0.623097 0.414020 0.218 Uiso 0.778(7) 1 calc R U P B 1
C24 C 0.7006(11) 0.8197(6) 0.4576(5) 0.0769(19) Uani 0.778(7) 1 d D . P B 1
C25 C 0.5842(14) 0.8760(11) 0.3643(6) 0.126(3) Uani 0.778(7) 1 d D . P B 1
H25A H 0.682967 0.887127 0.308185 0.189 Uiso 0.778(7) 1 calc R U P B 1
H25B H 0.485665 0.824496 0.352195 0.189 Uiso 0.778(7) 1 calc R U P B 1
H25C H 0.510942 0.951792 0.374041 0.189 Uiso 0.778(7) 1 calc R U P B 1
C26 C 0.8357(14) 0.9084(7) 0.4821(7) 0.119(3) Uani 0.778(7) 1 d D . P B 1
H26A H 0.942766 0.922123 0.429939 0.179 Uiso 0.778(7) 1 calc R U P B 1
H26B H 0.750633 0.982120 0.487947 0.179 Uiso 0.778(7) 1 calc R U P B 1
H26C H 0.899628 0.877353 0.543824 0.179 Uiso 0.778(7) 1 calc R U P B 1
C1B C 0.351(3) 0.7432(14) 0.7424(12) 0.046(4) Uani 0.222(7) 1 d . . P B 2
H1BA H 0.462478 0.755364 0.782215 0.055 Uiso 0.222(7) 1 calc R U P B 2
H1BB H 0.302375 0.818409 0.702068 0.055 Uiso 0.222(7) 1 calc R U P B 2
C2B C 0.158(6) 0.686(4) 0.813(2) 0.052(11) Uani 0.222(7) 1 d . . P B 2
H2BA H 0.111017 0.734279 0.863501 0.062 Uiso 0.222(7) 1 calc R U P B 2
H2BB H 0.040780 0.684614 0.772306 0.062 Uiso 0.222(7) 1 calc R U P B 2
C4B C 0.418(4) 0.494(2) 0.838(3) 0.034(7) Uani 0.222(7) 1 d D . P B 2
C5B C 0.532(8) 0.551(4) 0.761(3) 0.045(7) Uani 0.222(7) 1 d D . P B 2
H5BA H 0.624102 0.490061 0.732879 0.054 Uiso 0.222(7) 1 calc R U P B 2
H5BB H 0.621169 0.596960 0.789627 0.054 Uiso 0.222(7) 1 calc R U P B 2
C6B C 0.431(3) 0.6369(15) 0.6708(11) 0.045(4) Uani 0.222(7) 1 d D . P B 2
H6B H 0.312329 0.605102 0.648115 0.054 Uiso 0.222(7) 1 calc R U P B 2
B18B B 0.585(4) 0.683(3) 0.581(2) 0.066(9) Uani 0.222(7) 1 d D . P B 2
O19B O 0.795(4) 0.652(3) 0.5662(17) 0.107(9) Uani 0.222(7) 1 d D . P B 2
O20B O 0.524(4) 0.789(3) 0.5261(19) 0.106(8) Uani 0.222(7) 1 d D . P B 2
C21B C 0.856(3) 0.723(2) 0.4717(16) 0.109(10) Uani 0.222(7) 1 d D . P B 2
C22B C 0.994(5) 0.810(3) 0.505(3) 0.175(12) Uani 0.222(7) 1 d D . P B 2
H22D H 1.043182 0.862190 0.448146 0.263 Uiso 0.222(7) 1 calc R U P B 2
H22E H 0.911723 0.856087 0.549930 0.263 Uiso 0.222(7) 1 calc R U P B 2
H22F H 1.110986 0.764752 0.538711 0.263 Uiso 0.222(7) 1 calc R U P B 2
C23B C 0.967(5) 0.645(3) 0.401(2) 0.145(11) Uani 0.222(7) 1 d D . P B 2
H23D H 1.006378 0.693021 0.339788 0.217 Uiso 0.222(7) 1 calc R U P B 2
H23E H 1.090822 0.601351 0.430716 0.217 Uiso 0.222(7) 1 calc R U P B 2
H23F H 0.875746 0.589537 0.388958 0.217 Uiso 0.222(7) 1 calc R U P B 2
C24B C 0.655(3) 0.793(2) 0.4359(16) 0.108(10) Uani 0.222(7) 1 d D . P B 2
C25B C 0.547(4) 0.745(3) 0.357(2) 0.133(9) Uani 0.222(7) 1 d D . P B 2
H25D H 0.635829 0.748018 0.296721 0.199 Uiso 0.222(7) 1 calc R U P B 2
H25E H 0.521096 0.664280 0.380756 0.199 Uiso 0.222(7) 1 calc R U P B 2
H25F H 0.416603 0.793507 0.342844 0.199 Uiso 0.222(7) 1 calc R U P B 2
C26B C 0.681(5) 0.922(2) 0.393(2) 0.118(9) Uani 0.222(7) 1 d D . P B 2
H26D H 0.769216 0.925543 0.333141 0.176 Uiso 0.222(7) 1 calc R U P B 2
H26E H 0.546726 0.965324 0.379228 0.176 Uiso 0.222(7) 1 calc R U P B 2
H26F H 0.744895 0.957310 0.440949 0.176 Uiso 0.222(7) 1 calc R U P B 2
N7 N 0.4720(5) 0.3920(3) 0.8926(2) 0.0603(8) Uani 1 1 d D . . . .
S8 S 0.34106(14) 0.32491(8) 0.98528(6) 0.0576(4) Uani 1 1 d . . . . .
O9 O 0.4885(4) 0.2496(2) 1.0483(2) 0.0726(8) Uani 1 1 d . . . . .
O10 O 0.1884(4) 0.4041(2) 1.03346(19) 0.0682(8) Uani 1 1 d . . . . .
C11 C 0.2008(6) 0.2296(3) 0.9338(2) 0.0549(9) Uani 1 1 d . . . . .
C12 C 0.2949(6) 0.1158(3) 0.9241(3) 0.0613(10) Uani 1 1 d . . . . .
H12 H 0.430965 0.091720 0.943427 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1871(7) 0.0388(3) 0.8861(3) 0.0664(10) Uani 1 1 d . . . . .
H13 H 0.250344 -0.037654 0.881410 0.080 Uiso 1 1 calc R U . . .
C14 C -0.0177(6) 0.0739(3) 0.8542(3) 0.0622(10) Uani 1 1 d . . . . .
C15 C -0.1061(6) 0.1879(3) 0.8642(3) 0.0647(10) Uani 1 1 d . . . . .
H15 H -0.240855 0.213211 0.843451 0.078 Uiso 1 1 calc R U . . .
C16 C -0.0022(6) 0.2650(3) 0.9037(3) 0.0611(9) Uani 1 1 d . . . . .
H16 H -0.067227 0.340646 0.910317 0.073 Uiso 1 1 calc R U . . .
C17 C -0.1331(8) -0.0092(4) 0.8122(3) 0.0800(12) Uani 1 1 d . . . . .
H17A H -0.046353 -0.083530 0.811282 0.120 Uiso 1 1 calc R U . . .
H17B H -0.259007 -0.022871 0.852554 0.120 Uiso 1 1 calc R U . . .
H17C H -0.168264 0.025183 0.745538 0.120 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
N3 C4 1.263(10) . ?
N3 C4B 1.417(19) . ?
N3 C2 1.453(13) . ?
N3 C2B 1.46(5) . ?
N3 H3 0.8600 . ?
C1 C2 1.456(14) . ?
C1 C6 1.458(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 N7 1.364(9) . ?
C4 C5 1.577(18) . ?
C5 C6 1.558(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 B18 1.578(8) . ?
C6 H6 0.9800 . ?
B18 O20 1.336(7) . ?
B18 O19 1.357(8) . ?
O19 C21 1.456(7) . ?
O20 C24 1.450(6) . ?
C21 C23 1.500(8) . ?
C21 C24 1.510(9) . ?
C21 C22 1.549(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.511(9) . ?
C24 C25 1.533(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C1B C2B 1.65(4) . ?
C1B C6B 1.70(2) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C4B N7 1.296(19) . ?
C4B C5B 1.36(6) . ?
C5B C6B 1.56(2) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6B B18B 1.58(3) . ?
C6B H6B 0.9800 . ?
B18B O20B 1.343(17) . ?
B18B O19B 1.368(18) . ?
O19B C21B 1.463(16) . ?
O20B C24B 1.440(16) . ?
C21B C24B 1.501(17) . ?
C21B C23B 1.509(12) . ?
C21B C22B 1.553(14) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B C26B 1.524(14) . ?
C24B C25B 1.538(14) . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
N7 S8 1.604(3) . ?
S8 O9 1.433(3) . ?
S8 O10 1.452(3) . ?
S8 C11 1.763(4) . ?
C11 C12 1.391(5) . ?
C11 C16 1.392(5) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(5) . ?
C14 C17 1.489(6) . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C4 N3 C2 125.8(7) . . ?
C4B N3 C2B 128.2(19) . . ?
C4 N3 H3 117.1 . . ?
C2 N3 H3 117.1 . . ?
C2 C1 C6 114.5(7) . . ?
C2 C1 H1A 108.6 . . ?
C6 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C6 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N3 C2 C1 112.7(9) . . ?
N3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N3 C4 N7 128.5(8) . . ?
N3 C4 C5 122.8(8) . . ?
N7 C4 C5 108.7(8) . . ?
C6 C5 C4 109.3(11) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C1 C6 C5 114.7(9) . . ?
C1 C6 B18 112.8(6) . . ?
C5 C6 B18 112.8(8) . . ?
C1 C6 H6 105.1 . . ?
C5 C6 H6 105.1 . . ?
B18 C6 H6 105.1 . . ?
O20 B18 O19 112.4(5) . . ?
O20 B18 C6 121.4(6) . . ?
O19 B18 C6 126.1(6) . . ?
B18 O19 C21 108.1(5) . . ?
B18 O20 C24 107.2(5) . . ?
O19 C21 C23 105.6(6) . . ?
O19 C21 C24 102.0(4) . . ?
C23 C21 C24 115.3(7) . . ?
O19 C21 C22 108.0(6) . . ?
C23 C21 C22 112.0(6) . . ?
C24 C21 C22 112.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O20 C24 C21 103.6(5) . . ?
O20 C24 C26 105.4(6) . . ?
C21 C24 C26 115.4(6) . . ?
O20 C24 C25 107.3(6) . . ?
C21 C24 C25 115.7(7) . . ?
C26 C24 C25 108.5(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2B C1B C6B 102.2(17) . . ?
C2B C1B H1BA 111.3 . . ?
C6B C1B H1BA 111.3 . . ?
C2B C1B H1BB 111.3 . . ?
C6B C1B H1BB 111.3 . . ?
H1BA C1B H1BB 109.2 . . ?
N3 C2B C1B 110(3) . . ?
N3 C2B H2BA 109.8 . . ?
C1B C2B H2BA 109.8 . . ?
N3 C2B H2BB 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.2 . . ?
N7 C4B C5B 128(2) . . ?
N7 C4B N3 121(2) . . ?
C5B C4B N3 111(2) . . ?
C4B C5B C6B 123(4) . . ?
C4B C5B H5BA 106.5 . . ?
C6B C5B H5BA 106.5 . . ?
C4B C5B H5BB 106.5 . . ?
C6B C5B H5BB 106.5 . . ?
H5BA C5B H5BB 106.5 . . ?
C5B C6B B18B 117(3) . . ?
C5B C6B C1B 92(2) . . ?
B18B C6B C1B 111.8(16) . . ?
C5B C6B H6B 111.7 . . ?
B18B C6B H6B 111.7 . . ?
C1B C6B H6B 111.7 . . ?
O20B B18B O19B 111.1(18) . . ?
O20B B18B C6B 116.8(19) . . ?
O19B B18B C6B 129(2) . . ?
B18B O19B C21B 105.5(15) . . ?
B18B O20B C24B 105.0(17) . . ?
O19B C21B C24B 104.5(13) . . ?
O19B C21B C23B 110.5(18) . . ?
C24B C21B C23B 114.6(19) . . ?
O19B C21B C22B 102.3(19) . . ?
C24B C21B C22B 109.0(18) . . ?
C23B C21B C22B 115(2) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O20B C24B C21B 102.4(14) . . ?
O20B C24B C26B 109.0(19) . . ?
C21B C24B C26B 112.3(18) . . ?
O20B C24B C25B 110.0(19) . . ?
C21B C24B C25B 117.1(18) . . ?
C26B C24B C25B 105.8(18) . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C4B N7 S8 127.9(11) . . ?
C4 N7 S8 121.9(5) . . ?
O9 S8 O10 116.22(17) . . ?
O9 S8 N7 107.41(17) . . ?
O10 S8 N7 113.70(16) . . ?
O9 S8 C11 106.55(17) . . ?
O10 S8 C11 107.21(17) . . ?
N7 S8 C11 104.94(16) . . ?
C12 C11 C16 119.3(4) . . ?
C12 C11 S8 119.0(3) . . ?
C16 C11 S8 121.6(3) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.2(4) . . ?
C15 C14 C17 121.8(4) . . ?
C13 C14 C17 121.0(4) . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
C4 N3 C2 C1 22.5(17) . . . . ?
C6 C1 C2 N3 -45.1(14) . . . . ?
C2 N3 C4 N7 178.1(12) . . . . ?
C2 N3 C4 C5 -6(2) . . . . ?
N3 C4 C5 C6 10(2) . . . . ?
N7 C4 C5 C6 -172.9(10) . . . . ?
C2 C1 C6 C5 52.2(14) . . . . ?
C2 C1 C6 B18 -176.8(9) . . . . ?
C4 C5 C6 C1 -32.8(15) . . . . ?
C4 C5 C6 B18 -163.8(10) . . . . ?
C1 C6 B18 O20 33.6(13) . . . . ?
C5 C6 B18 O20 165.5(11) . . . . ?
C1 C6 B18 O19 -142.3(11) . . . . ?
C5 C6 B18 O19 -10.3(15) . . . . ?
O20 B18 O19 C21 -4.5(12) . . . . ?
C6 B18 O19 C21 171.7(9) . . . . ?
O19 B18 O20 C24 -12.7(12) . . . . ?
C6 B18 O20 C24 170.9(8) . . . . ?
B18 O19 C21 C23 -102.2(9) . . . . ?
B18 O19 C21 C24 18.6(9) . . . . ?
B18 O19 C21 C22 137.8(8) . . . . ?
B18 O20 C24 C21 23.7(10) . . . . ?
B18 O20 C24 C26 -98.0(9) . . . . ?
B18 O20 C24 C25 146.5(9) . . . . ?
O19 C21 C24 O20 -25.1(8) . . . . ?
C23 C21 C24 O20 88.8(7) . . . . ?
C22 C21 C24 O20 -140.7(7) . . . . ?
O19 C21 C24 C26 89.6(7) . . . . ?
C23 C21 C24 C26 -156.5(7) . . . . ?
C22 C21 C24 C26 -26.0(8) . . . . ?
O19 C21 C24 C25 -142.2(7) . . . . ?
C23 C21 C24 C25 -28.3(9) . . . . ?
C22 C21 C24 C25 102.2(8) . . . . ?
C4B N3 C2B C1B -11(3) . . . . ?
C6B C1B C2B N3 51.7(19) . . . . ?
C2B N3 C4B N7 172(2) . . . . ?
C2B N3 C4B C5B -3(5) . . . . ?
N7 C4B C5B C6B 151(4) . . . . ?
N3 C4B C5B C6B -34(6) . . . . ?
C4B C5B C6B B18B -172(4) . . . . ?
C4B C5B C6B C1B 72(4) . . . . ?
C2B C1B C6B C5B -72(3) . . . . ?
C2B C1B C6B B18B 168(2) . . . . ?
C5B C6B B18B O20B -153(3) . . . . ?
C1B C6B B18B O20B -49(4) . . . . ?
C5B C6B B18B O19B 6(5) . . . . ?
C1B C6B B18B O19B 110(4) . . . . ?
O20B B18B O19B C21B -20(4) . . . . ?
C6B B18B O19B C21B -179(3) . . . . ?
O19B B18B O20B C24B 34(4) . . . . ?
C6B B18B O20B C24B -164(2) . . . . ?
B18B O19B C21B C24B -2(3) . . . . ?
B18B O19B C21B C23B -126(3) . . . . ?
B18B O19B C21B C22B 111(3) . . . . ?
B18B O20B C24B C21B -33(3) . . . . ?
B18B O20B C24B C26B -152(3) . . . . ?
B18B O20B C24B C25B 93(3) . . . . ?
O19B C21B C24B O20B 21(2) . . . . ?
C23B C21B C24B O20B 142(2) . . . . ?
C22B C21B C24B O20B -88(2) . . . . ?
O19B C21B C24B C26B 138(2) . . . . ?
C23B C21B C24B C26B -101(2) . . . . ?
C22B C21B C24B C26B 29(3) . . . . ?
O19B C21B C24B C25B -100(2) . . . . ?
C23B C21B C24B C25B 21(3) . . . . ?
C22B C21B C24B C25B 152(2) . . . . ?
C5B C4B N7 S8 178(3) . . . . ?
N3 C4B N7 S8 4(5) . . . . ?
N3 C4 N7 S8 -2(2) . . . . ?
C5 C4 N7 S8 -178.5(8) . . . . ?
C4B N7 S8 O9 -154(2) . . . . ?
C4 N7 S8 O9 -151.1(9) . . . . ?
C4B N7 S8 O10 -24(2) . . . . ?
C4 N7 S8 O10 -21.1(9) . . . . ?
C4B N7 S8 C11 93(2) . . . . ?
C4 N7 S8 C11 95.8(9) . . . . ?
O9 S8 C11 C12 -25.9(3) . . . . ?
O10 S8 C11 C12 -151.0(3) . . . . ?
N7 S8 C11 C12 87.8(3) . . . . ?
O9 S8 C11 C16 153.3(3) . . . . ?
O10 S8 C11 C16 28.2(3) . . . . ?
N7 S8 C11 C16 -93.0(3) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
S8 C11 C12 C13 178.6(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C12 C13 C14 C17 179.3(3) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C17 C14 C15 C16 179.4(4) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
S8 C11 C16 C15 -179.8(3) . . . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.086




























####################################################################### 
# 
# 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_A22230O_014
_database_code_depnum_ccdc_archive 'CCDC 2217744'
loop_
_audit_author_name
_audit_author_address
'ruibin wang'
;Guangdong Technion  Israel Institute of Technology
China
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H27 B N2 O4 S'
_chemical_formula_sum            'C18 H27 B N2 O4 S'
_chemical_formula_weight         378.28

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   12.029(3)
_cell_length_b                   14.490(4)
_cell_length_c                   11.877(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.143(7)
_cell_angle_gamma                90
_cell_volume                     2061.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9637
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      25.58

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\/Y\`iS 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33518
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0785
_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       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.703
_diffrn_reflns_theta_max         25.727
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3905
_reflns_number_gt                2695
_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 APEX4'
_computing_cell_refinement       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.1606P)²+1.8058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3905
_refine_ls_number_parameters     387
_refine_ls_number_restraints     765
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2773
_refine_ls_wR_factor_gt          0.2466
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1743(5) 0.4535(4) 0.4916(6) 0.0937(17) Uani 1 1 d . . . . .
H1A H 1.197634 0.453953 0.571000 0.141 Uiso 1 1 calc R U . . .
H1B H 1.236358 0.437173 0.450105 0.141 Uiso 1 1 calc R U . . .
H1C H 1.115484 0.409235 0.476480 0.141 Uiso 1 1 calc R U . . .
C2 C 1.1326(4) 0.5479(3) 0.4556(4) 0.0652(11) Uani 1 1 d . . . . .
C3 C 1.0816(4) 0.5610(3) 0.3463(4) 0.0732(12) Uani 1 1 d . . . . .
H3 H 1.074745 0.511212 0.296778 0.088 Uiso 1 1 calc R U . . .
C4 C 1.0417(4) 0.6454(3) 0.3107(4) 0.0635(11) Uani 1 1 d . . . . .
H4 H 1.006048 0.652313 0.238451 0.076 Uiso 1 1 calc R U . . .
C5 C 1.0548(3) 0.7210(3) 0.3834(3) 0.0498(9) Uani 1 1 d . . . . .
C6 C 1.1043(4) 0.7089(3) 0.4910(4) 0.0647(11) Uani 1 1 d . . . . .
H6 H 1.112694 0.758760 0.540358 0.078 Uiso 1 1 calc R U . . .
C7 C 1.1418(4) 0.6225(4) 0.5258(4) 0.0713(12) Uani 1 1 d . . . . .
H7 H 1.174196 0.614999 0.599305 0.086 Uiso 1 1 calc R U . . .
S8 S 1.01496(9) 0.83101(7) 0.33040(9) 0.0575(4) Uani 1 1 d . . . . .
O9 O 0.9261(3) 0.8178(2) 0.2423(3) 0.0780(10) Uani 1 1 d . . . . .
O10 O 1.1147(3) 0.8743(2) 0.2981(3) 0.0762(10) Uani 1 1 d . . . . .
N11 N 0.9865(15) 0.8911(16) 0.4417(16) 0.050(3) Uani 0.558(5) 1 d . U P A 1
C12 C 0.888(3) 0.880(3) 0.491(2) 0.051(2) Uani 0.558(5) 1 d . U P A 1
C13 C 0.8200(10) 0.7912(9) 0.4812(9) 0.057(2) Uani 0.558(5) 1 d . U P A 1
H13A H 0.816362 0.769446 0.403679 0.069 Uiso 0.558(5) 1 calc R U P A 1
H13B H 0.858102 0.744426 0.528728 0.069 Uiso 0.558(5) 1 calc R U P A 1
C14 C 0.7036(10) 0.8025(9) 0.5149(9) 0.068(2) Uani 0.558(5) 1 d . U P A 1
H14A H 0.665898 0.743362 0.514807 0.081 Uiso 0.558(5) 1 calc R U P A 1
H14B H 0.660968 0.843551 0.462879 0.081 Uiso 0.558(5) 1 calc R U P A 1
C15 C 0.7161(7) 0.8455(6) 0.6394(8) 0.0651(16) Uani 0.558(5) 1 d . U P A 1
H15 H 0.765879 0.805048 0.686904 0.078 Uiso 0.558(5) 1 calc R U P A 1
C16 C 0.7735(13) 0.9390(13) 0.6338(13) 0.061(2) Uani 0.558(5) 1 d . U P A 1
H16A H 0.718985 0.984165 0.604117 0.073 Uiso 0.558(5) 1 calc R U P A 1
H16B H 0.799824 0.957861 0.709955 0.073 Uiso 0.558(5) 1 calc R U P A 1
N17 N 0.8655(17) 0.9399(15) 0.5657(13) 0.052(2) Uani 0.558(5) 1 d . U P A 1
H17 H 0.919(7) 0.988(7) 0.569(7) 0.062 Uiso 0.558(5) 1 d . U P A 1
N11B N 0.9697(19) 0.896(2) 0.423(2) 0.047(3) Uani 0.442(5) 1 d . U P A 2
C12B C 0.885(4) 0.878(3) 0.478(3) 0.051(2) Uani 0.442(5) 1 d . U P A 2
C13B C 0.8022(14) 0.8017(12) 0.4504(12) 0.057(2) Uani 0.442(5) 1 d . U P A 2
H13C H 0.841490 0.744285 0.440498 0.069 Uiso 0.442(5) 1 calc R U P A 2
H13D H 0.757853 0.815748 0.380232 0.069 Uiso 0.442(5) 1 calc R U P A 2
C14B C 0.7207(13) 0.7903(11) 0.5516(12) 0.066(2) Uani 0.442(5) 1 d . U P A 2
H14C H 0.661939 0.746274 0.529931 0.079 Uiso 0.442(5) 1 calc R U P A 2
H14D H 0.762931 0.767977 0.619586 0.079 Uiso 0.442(5) 1 calc R U P A 2
C15B C 0.6716(9) 0.8821(9) 0.5730(11) 0.0762(19) Uani 0.442(5) 1 d . U P A 2
H15B H 0.634229 0.904904 0.501648 0.091 Uiso 0.442(5) 1 calc R U P A 2
C16B C 0.7566(18) 0.9487(17) 0.6128(17) 0.063(2) Uani 0.442(5) 1 d . U P A 2
H16C H 0.780393 0.936398 0.691549 0.076 Uiso 0.442(5) 1 calc R U P A 2
H16D H 0.724835 1.010295 0.607926 0.076 Uiso 0.442(5) 1 calc R U P A 2
N17B N 0.856(2) 0.945(2) 0.5454(18) 0.053(2) Uani 0.442(5) 1 d . U P A 2
H17B H 0.884(11) 0.986(10) 0.538(10) 0.064 Uiso 0.442(5) 1 d . U P A 2
B18 B 0.6023(14) 0.8536(13) 0.6969(15) 0.096(2) Uani 0.558(5) 1 d . U P A 1
O19 O 0.5713(6) 0.8116(7) 0.7725(8) 0.121(2) Uani 0.558(5) 1 d D U P A 1
O20 O 0.5086(8) 0.9056(8) 0.6365(9) 0.130(2) Uani 0.558(5) 1 d D U P A 1
C21 C 0.4575(10) 0.8281(9) 0.7896(11) 0.121(2) Uani 0.558(5) 1 d D U P A 1
C22 C 0.4007(16) 0.7383(12) 0.8038(19) 0.170(5) Uani 0.558(5) 1 d D U P A 1
H22A H 0.323762 0.749096 0.815437 0.255 Uiso 0.558(5) 1 calc R U P A 1
H22B H 0.405038 0.701487 0.737212 0.255 Uiso 0.558(5) 1 calc R U P A 1
H22C H 0.436443 0.706452 0.868058 0.255 Uiso 0.558(5) 1 calc R U P A 1
C23 C 0.4600(16) 0.8908(13) 0.9089(12) 0.154(5) Uani 0.558(5) 1 d D U P A 1
H23A H 0.384929 0.904270 0.925092 0.231 Uiso 0.558(5) 1 calc R U P A 1
H23B H 0.497014 0.856431 0.970393 0.231 Uiso 0.558(5) 1 calc R U P A 1
H23C H 0.499421 0.947441 0.899276 0.231 Uiso 0.558(5) 1 calc R U P A 1
C24 C 0.4224(10) 0.9030(10) 0.7142(11) 0.125(2) Uani 0.558(5) 1 d D U P A 1
C25 C 0.4352(15) 0.9943(12) 0.7672(16) 0.162(5) Uani 0.558(5) 1 d D U P A 1
H25A H 0.410621 1.040893 0.713152 0.242 Uiso 0.558(5) 1 calc R U P A 1
H25B H 0.391139 0.997318 0.830591 0.242 Uiso 0.558(5) 1 calc R U P A 1
H25C H 0.512313 1.004396 0.792513 0.242 Uiso 0.558(5) 1 calc R U P A 1
C26 C 0.3109(12) 0.9075(15) 0.6552(16) 0.163(5) Uani 0.558(5) 1 d D U P A 1
H26A H 0.304389 0.962274 0.609601 0.245 Uiso 0.558(5) 1 calc R U P A 1
H26B H 0.298639 0.854192 0.607688 0.245 Uiso 0.558(5) 1 calc R U P A 1
H26C H 0.256330 0.908970 0.709371 0.245 Uiso 0.558(5) 1 calc R U P A 1
B18B B 0.585(2) 0.8704(17) 0.6563(18) 0.101(2) Uani 0.442(5) 1 d . U P A 2
O19B O 0.5555(9) 0.9333(9) 0.7314(11) 0.127(2) Uani 0.442(5) 1 d D U P A 2
O20B O 0.5085(8) 0.8112(9) 0.6473(10) 0.121(2) Uani 0.442(5) 1 d D U P A 2
C21B C 0.4577(12) 0.9065(11) 0.7840(14) 0.124(2) Uani 0.442(5) 1 d D U P A 2
C22B C 0.3724(16) 0.9881(15) 0.769(2) 0.151(5) Uani 0.442(5) 1 d D U P A 2
H22D H 0.305718 0.972305 0.803030 0.226 Uiso 0.442(5) 1 calc R U P A 2
H22E H 0.404836 1.042623 0.803834 0.226 Uiso 0.442(5) 1 calc R U P A 2
H22F H 0.354264 0.999522 0.689444 0.226 Uiso 0.442(5) 1 calc R U P A 2
C23B C 0.442(2) 0.8362(16) 0.8974(16) 0.142(5) Uani 0.442(5) 1 d D U P A 2
H23D H 0.364860 0.832842 0.910571 0.213 Uiso 0.442(5) 1 calc R U P A 2
H23E H 0.469208 0.775498 0.881968 0.213 Uiso 0.442(5) 1 calc R U P A 2
H23F H 0.484319 0.860748 0.963173 0.213 Uiso 0.442(5) 1 calc R U P A 2
C24B C 0.4139(12) 0.8322(11) 0.7074(15) 0.125(3) Uani 0.442(5) 1 d D U P A 2
C25B C 0.3790(18) 0.7391(13) 0.716(2) 0.149(5) Uani 0.442(5) 1 d D U P A 2
H25D H 0.313046 0.736744 0.756160 0.223 Uiso 0.442(5) 1 calc R U P A 2
H25E H 0.363185 0.713551 0.642118 0.223 Uiso 0.442(5) 1 calc R U P A 2
H25F H 0.437352 0.704049 0.756978 0.223 Uiso 0.442(5) 1 calc R U P A 2
C26B C 0.3198(15) 0.8548(16) 0.6247(18) 0.145(5) Uani 0.442(5) 1 d D U P A 2
H26D H 0.324206 0.918515 0.603337 0.217 Uiso 0.442(5) 1 calc R U P A 2
H26E H 0.322662 0.816570 0.559018 0.217 Uiso 0.442(5) 1 calc R U P A 2
H26F H 0.250879 0.844118 0.657623 0.217 Uiso 0.442(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.504(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.364(7) . ?
C2 C3 1.398(7) . ?
C3 C4 1.367(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(6) . ?
C5 S8 1.764(4) . ?
C6 C7 1.381(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
S8 O10 1.437(3) . ?
S8 O9 1.440(3) . ?
S8 N11B 1.59(3) . ?
S8 N11 1.64(2) . ?
N11 C12 1.38(4) . ?
C12 N17 1.29(3) . ?
C12 C13 1.52(4) . ?
C13 C14 1.50(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.599(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.52(2) . ?
C15 B18 1.588(18) . ?
C15 H15 0.9800 . ?
C16 N17 1.43(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N17 H17 0.95(10) . ?
N11B C12B 1.28(5) . ?
C12B N17B 1.33(4) . ?
C12B C13B 1.50(5) . ?
C13B C14B 1.63(2) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.49(2) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16B 1.45(3) . ?
C15B B18B 1.51(2) . ?
C15B H15B 0.9800 . ?
C16B N17B 1.50(3) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
N17B H17B 0.69(15) . ?
B18 O19 1.173(17) . ?
B18 O20 1.49(2) . ?
O19 C21 1.422(12) . ?
O20 C24 1.449(13) . ?
C21 C24 1.445(12) . ?
C21 C22 1.487(14) . ?
C21 C23 1.680(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.458(13) . ?
C24 C25 1.467(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
B18B O20B 1.25(2) . ?
B18B O19B 1.34(3) . ?
O19B C21B 1.434(14) . ?
O20B C24B 1.430(15) . ?
C21B C24B 1.476(16) . ?
C21B C22B 1.566(19) . ?
C21B C23B 1.711(17) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B C25B 1.420(18) . ?
C24B C26B 1.468(17) . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.6(4) . . ?
C7 C2 C1 122.7(5) . . ?
C3 C2 C1 119.6(5) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 S8 121.9(3) . . ?
C4 C5 S8 118.5(3) . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 122.0(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
O10 S8 O9 116.6(2) . . ?
O10 S8 N11B 105.8(10) . . ?
O9 S8 N11B 107.9(8) . . ?
O10 S8 N11 102.9(8) . . ?
O9 S8 N11 117.4(6) . . ?
O10 S8 C5 106.45(19) . . ?
O9 S8 C5 107.40(19) . . ?
N11B S8 C5 112.9(9) . . ?
N11 S8 C5 105.1(7) . . ?
C12 N11 S8 121.9(16) . . ?
N17 C12 N11 117(3) . . ?
N17 C12 C13 119(2) . . ?
N11 C12 C13 123(2) . . ?
C14 C13 C12 113.2(17) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 106.1(9) . . ?
C13 C14 H14A 110.5 . . ?
C15 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
C15 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C16 C15 B18 111.4(11) . . ?
C16 C15 C14 108.2(9) . . ?
B18 C15 C14 114.4(9) . . ?
C16 C15 H15 107.6 . . ?
B18 C15 H15 107.6 . . ?
C14 C15 H15 107.6 . . ?
N17 C16 C15 114.2(14) . . ?
N17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
N17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C12 N17 C16 127(2) . . ?
C12 N17 H17 110(6) . . ?
C16 N17 H17 123(6) . . ?
C12B N11B S8 124(2) . . ?
N11B C12B N17B 114(3) . . ?
N11B C12B C13B 126(3) . . ?
N17B C12B C13B 118(3) . . ?
C12B C13B C14B 110.2(17) . . ?
C12B C13B H13C 109.6 . . ?
C14B C13B H13C 109.6 . . ?
C12B C13B H13D 109.6 . . ?
C14B C13B H13D 109.6 . . ?
H13C C13B H13D 108.1 . . ?
C15B C14B C13B 108.0(12) . . ?
C15B C14B H14C 110.1 . . ?
C13B C14B H14C 110.1 . . ?
C15B C14B H14D 110.1 . . ?
C13B C14B H14D 110.1 . . ?
H14C C14B H14D 108.4 . . ?
C16B C15B C14B 111.8(13) . . ?
C16B C15B B18B 111.6(15) . . ?
C14B C15B B18B 108.6(14) . . ?
C16B C15B H15B 108.2 . . ?
C14B C15B H15B 108.2 . . ?
B18B C15B H15B 108.2 . . ?
C15B C16B N17B 112.0(17) . . ?
C15B C16B H16C 109.2 . . ?
N17B C16B H16C 109.2 . . ?
C15B C16B H16D 109.2 . . ?
N17B C16B H16D 109.2 . . ?
H16C C16B H16D 107.9 . . ?
C12B N17B C16B 128(3) . . ?
C12B N17B H17B 113(10) . . ?
C16B N17B H17B 118(10) . . ?
O19 B18 O20 110.7(13) . . ?
O19 B18 C15 129.5(14) . . ?
O20 B18 C15 118.4(12) . . ?
B18 O19 C21 113.5(12) . . ?
C24 O20 B18 103.6(10) . . ?
O19 C21 C24 105.6(9) . . ?
O19 C21 C22 109.1(12) . . ?
C24 C21 C22 128.0(13) . . ?
O19 C21 C23 105.5(11) . . ?
C24 C21 C23 95.7(10) . . ?
C22 C21 C23 110.5(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 O20 103.2(10) . . ?
C21 C24 C26 122.5(13) . . ?
O20 C24 C26 111.8(13) . . ?
C21 C24 C25 113.4(13) . . ?
O20 C24 C25 101.3(11) . . ?
C26 C24 C25 102.9(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O20B B18B O19B 106.7(17) . . ?
O20B B18B C15B 124.4(18) . . ?
O19B B18B C15B 126.5(18) . . ?
B18B O19B C21B 112.2(14) . . ?
B18B O20B C24B 114.9(15) . . ?
O19B C21B C24B 101.0(11) . . ?
O19B C21B C22B 107.4(13) . . ?
C24B C21B C22B 106.5(14) . . ?
O19B C21B C23B 130.9(14) . . ?
C24B C21B C23B 89.6(12) . . ?
C22B C21B C23B 115.2(13) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B C24B O20B 95.1(13) . . ?
C25B C24B C26B 92.7(15) . . ?
O20B C24B C26B 108.3(15) . . ?
C25B C24B C21B 137.6(16) . . ?
O20B C24B C21B 102.0(11) . . ?
C26B C24B C21B 117.5(15) . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

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
C7 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C4 179.4(5) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C5 S8 173.8(4) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
S8 C5 C6 C7 -175.1(3) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
C1 C2 C7 C6 179.2(5) . . . . ?
C5 C6 C7 C2 1.0(7) . . . . ?
C6 C5 S8 O10 79.5(4) . . . . ?
C4 C5 S8 O10 -96.3(3) . . . . ?
C6 C5 S8 O9 -155.0(3) . . . . ?
C4 C5 S8 O9 29.2(4) . . . . ?
C6 C5 S8 N11B -36.2(10) . . . . ?
C4 C5 S8 N11B 148.0(10) . . . . ?
C6 C5 S8 N11 -29.2(8) . . . . ?
C4 C5 S8 N11 155.0(8) . . . . ?
O10 S8 N11 C12 171.2(18) . . . . ?
O9 S8 N11 C12 42(2) . . . . ?
C5 S8 N11 C12 -77.5(19) . . . . ?
S8 N11 C12 N17 -169.2(19) . . . . ?
S8 N11 C12 C13 25(3) . . . . ?
N17 C12 C13 C14 29(3) . . . . ?
N11 C12 C13 C14 -165.3(19) . . . . ?
C12 C13 C14 C15 -54.4(15) . . . . ?
C13 C14 C15 C16 61.4(12) . . . . ?
C13 C14 C15 B18 -173.9(11) . . . . ?
B18 C15 C16 N17 -169.5(11) . . . . ?
C14 C15 C16 N17 -43.0(12) . . . . ?
N11 C12 N17 C16 -174.9(17) . . . . ?
C13 C12 N17 C16 -9(3) . . . . ?
C15 C16 N17 C12 17(2) . . . . ?
O10 S8 N11B C12B -176(2) . . . . ?
O9 S8 N11B C12B 59(2) . . . . ?
C5 S8 N11B C12B -60(2) . . . . ?
S8 N11B C12B N17B -175(2) . . . . ?
S8 N11B C12B C13B -12(5) . . . . ?
N11B C12B C13B C14B 170(3) . . . . ?
N17B C12B C13B C14B -27(3) . . . . ?
C12B C13B C14B C15B 53(2) . . . . ?
C13B C14B C15B C16B -63.4(17) . . . . ?
C13B C14B C15B B18B 172.9(14) . . . . ?
C14B C15B C16B N17B 45.0(18) . . . . ?
B18B C15B C16B N17B 166.9(16) . . . . ?
N11B C12B N17B C16B 175(2) . . . . ?
C13B C12B N17B C16B 10(4) . . . . ?
C15B C16B N17B C12B -18(3) . . . . ?
C16 C15 B18 O19 -127.6(19) . . . . ?
C14 C15 B18 O19 109.4(19) . . . . ?
C16 C15 B18 O20 67.2(16) . . . . ?
C14 C15 B18 O20 -55.9(17) . . . . ?
O20 B18 O19 C21 -4.7(19) . . . . ?
C15 B18 O19 C21 -170.8(14) . . . . ?
O19 B18 O20 C24 15.0(18) . . . . ?
C15 B18 O20 C24 -177.2(13) . . . . ?
B18 O19 C21 C24 -7.6(17) . . . . ?
B18 O19 C21 C22 133.0(16) . . . . ?
B18 O19 C21 C23 -108.2(15) . . . . ?
O19 C21 C24 O20 16.1(13) . . . . ?
C22 C21 C24 O20 -114.4(16) . . . . ?
C23 C21 C24 O20 124.0(11) . . . . ?
O19 C21 C24 C26 143.1(14) . . . . ?
C22 C21 C24 C26 13(2) . . . . ?
C23 C21 C24 C26 -109.1(15) . . . . ?
O19 C21 C24 C25 -92.6(13) . . . . ?
C22 C21 C24 C25 136.8(16) . . . . ?
C23 C21 C24 C25 15.2(14) . . . . ?
B18 O20 C24 C21 -18.1(14) . . . . ?
B18 O20 C24 C26 -151.5(14) . . . . ?
B18 O20 C24 C25 99.5(14) . . . . ?
C16B C15B B18B O20B -173(2) . . . . ?
C14B C15B B18B O20B -49(3) . . . . ?
C16B C15B B18B O19B 27(3) . . . . ?
C14B C15B B18B O19B 150(2) . . . . ?
O20B B18B O19B C21B 7(2) . . . . ?
C15B B18B O19B C21B 170.0(18) . . . . ?
O19B B18B O20B C24B 6(2) . . . . ?
C15B B18B O20B C24B -157.8(18) . . . . ?
B18B O19B C21B C24B -15(2) . . . . ?
B18B O19B C21B C22B -126.8(19) . . . . ?
B18B O19B C21B C23B 84(2) . . . . ?
B18B O20B C24B C25B -156.0(18) . . . . ?
B18B O20B C24B C26B 109.5(19) . . . . ?
B18B O20B C24B C21B -15(2) . . . . ?
O19B C21B C24B C25B 128(2) . . . . ?
C22B C21B C24B C25B -120(2) . . . . ?
C23B C21B C24B C25B -4(2) . . . . ?
O19B C21B C24B O20B 16.7(15) . . . . ?
C22B C21B C24B O20B 128.7(14) . . . . ?
C23B C21B C24B O20B -115.1(14) . . . . ?
O19B C21B C24B C26B -101.5(17) . . . . ?
C22B C21B C24B C26B 11(2) . . . . ?
C23B C21B C24B C26B 126.8(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N17 H17 O10 0.95(10) 2.60(10) 3.14(2) 116(7) 3_776 yes
N17 H17 N11 0.95(10) 2.10(11) 3.03(3) 169(8) 3_776 yes
N17B H17B O10 0.69(15) 2.81(14) 3.21(3) 120(13) 3_776 yes
N17B H17B N11B 0.69(15) 2.47(14) 3.11(4) 157(12) 3_776 yes

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.066




























