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

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

data_pxt-bpin
_database_code_depnum_ccdc_archive 'CCDC 1877800'
loop_
_audit_author_name
_audit_author_address
'Mengke Li' 'South China University of Technology'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 B O3 S'
_chemical_formula_sum            'C18 H19 B O3 S'
_chemical_formula_weight         326.20
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   6.03420(9)
_cell_length_b                   11.41823(12)
_cell_length_c                   11.96434(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.3702(10)
_cell_angle_gamma                90
_cell_volume                     819.252(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    100.0(7)
_cell_measurement_theta_max      73.2630
_cell_measurement_theta_min      3.7550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21412
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_min         3.871
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00   6.00   0.50    0.50    --    0.00 -72.00   0.00  190
  2  ω    -53.00  13.00   0.50    0.50    --    0.00 -57.00 150.00  132
  3  ω    -51.00  12.00   0.50    0.50    --    0.00 -72.00  90.00  126
  4  ω   -113.00 -50.00   0.50    0.50    --  -98.80  72.00-150.00  126
  5  ω   -102.00 -20.00   0.50    0.50    --  -98.80  72.00 -60.00  164
  6  ω   -113.00 -16.00   0.50    0.50    --  -98.80  19.00  90.00  194
  7  ω   -112.00 -14.00   0.50    0.50    --  -98.80  57.00 120.00  196
  8  ω    -91.00  -9.00   0.50    0.50    --  -98.80  57.00-150.00  164
  9  ω   -101.00 -24.00   0.50    0.50    --  -98.80  57.00 -60.00  154
 10  ω   -106.00 -80.00   0.50    0.50    --  -98.80  72.00  90.00   52
 11  ω    -92.00 -36.00   0.50    0.50    --  -98.80  72.00 120.00  112
 12  ω   -112.00 -85.00   0.50    0.50    --  -98.80 -57.00 -60.00   54
 13  ω   -112.00 -87.00   0.50    0.50    --  -98.80 -19.00 -30.00   50
 14  ω   -188.00-160.00   0.50    0.50    --  -98.80 -72.00-150.00   56
 15  ω   -111.00 -86.00   0.50    0.50    --  -98.80  72.00 -90.00   50
 16  ω   -109.00 -40.00   0.50    0.50    --  -98.80  72.00  30.00  138
 17  ω    -88.00 -62.00   0.50    0.50    --  -98.80  72.00   0.00   52
 18  ω   -186.00 -20.00   0.50    0.50    --  -98.80   0.00  60.00  332
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157256000
_diffrn_orient_matrix_UB_12      -0.1319323000
_diffrn_orient_matrix_UB_13      0.0261345000
_diffrn_orient_matrix_UB_21      -0.0046463000
_diffrn_orient_matrix_UB_22      -0.0266452000
_diffrn_orient_matrix_UB_23      -0.1263412000
_diffrn_orient_matrix_UB_31      0.2566737000
_diffrn_orient_matrix_UB_32      0.0078181000
_diffrn_orient_matrix_UB_33      0.0104998000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                2812
_reflns_number_total             2812
_reflns_odcompleteness_completeness 97.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1357 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2812
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.1816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H)
2.b Idealised Me refined as rotating group:
 C00E(H00A,H00B,H00E), C00J(H00I,H00J,H00K), C00L(H00L,H00M,H00N), C00M(H00O,
 H00P,H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.06714(8) 0.99043(4) 0.34874(5) 0.01869(15) Uani 1 1 d . . . . .
O002 O 0.5084(2) 0.86160(14) 0.35021(13) 0.0180(4) Uani 1 1 d . . . . .
O003 O 0.6564(3) 0.57705(15) 0.68283(14) 0.0229(4) Uani 1 1 d . . . . .
O004 O 0.4565(3) 0.64980(15) 0.81910(13) 0.0210(4) Uani 1 1 d . . . . .
C005 C 0.3899(4) 0.83919(19) 0.44108(18) 0.0155(4) Uani 1 1 d . . . . .
C006 C 0.3884(4) 0.7440(2) 0.62142(18) 0.0166(5) Uani 1 1 d . . . . .
C007 C 0.0807(4) 0.8692(2) 0.54837(19) 0.0176(5) Uani 1 1 d . . . . .
H007 H -0.060727 0.902890 0.556220 0.021 Uiso 1 1 calc R . . . .
C008 C 0.3849(4) 0.87249(19) 0.24555(18) 0.0159(5) Uani 1 1 d . . . . .
C009 C 0.0614(4) 0.9356(2) 0.12510(19) 0.0189(5) Uani 1 1 d . . . . .
H009 H -0.080896 0.972102 0.115460 0.023 Uiso 1 1 calc R . . . .
C00A C 0.1847(4) 0.89160(19) 0.45230(18) 0.0161(5) Uani 1 1 d . . . . .
C00B C 0.1784(4) 0.92785(19) 0.23183(18) 0.0166(5) Uani 1 1 d . . . . .
C00C C 0.1833(4) 0.79789(19) 0.63258(19) 0.0174(5) Uani 1 1 d . . . . .
H00C H 0.113404 0.785321 0.698909 0.021 Uiso 1 1 calc R . . . .
C00D C 0.4889(4) 0.7651(2) 0.52336(18) 0.0163(5) Uani 1 1 d . . . . .
H00D H 0.626321 0.728171 0.513265 0.020 Uiso 1 1 calc R . . . .
C00E C 0.9394(4) 0.4609(2) 0.7900(2) 0.0215(5) Uani 1 1 d . . . . .
H00A H 0.970008 0.414920 0.724253 0.032 Uiso 1 1 calc GR . . . .
H00B H 0.973256 0.413747 0.858178 0.032 Uiso 1 1 calc GR . . . .
H00E H 1.032488 0.531427 0.795185 0.032 Uiso 1 1 calc GR . . . .
C00F C 0.1518(4) 0.8902(2) 0.03303(19) 0.0204(5) Uani 1 1 d . . . . .
H00F H 0.072353 0.896374 -0.039857 0.024 Uiso 1 1 calc R . . . .
C00G C 0.4763(4) 0.82631(19) 0.15340(19) 0.0184(5) Uani 1 1 d . . . . .
H00G H 0.617773 0.788869 0.163042 0.022 Uiso 1 1 calc R . . . .
C00H C 0.3590(4) 0.83542(19) 0.04706(19) 0.0208(5) Uani 1 1 d . . . . .
H00H H 0.420492 0.804149 -0.016313 0.025 Uiso 1 1 calc R . . . .
C00I C 0.6949(5) 0.4959(2) 0.7781(2) 0.0206(6) Uani 1 1 d . . . . .
C00J C 0.5455(5) 0.3904(2) 0.7505(2) 0.0266(6) Uani 1 1 d . . . . .
H00I H 0.389207 0.415461 0.740904 0.040 Uiso 1 1 calc GR . . . .
H00J H 0.567981 0.333458 0.812040 0.040 Uiso 1 1 calc GR . . . .
H00K H 0.582839 0.354044 0.680773 0.040 Uiso 1 1 calc GR . . . .
C00K C 0.6256(4) 0.5715(2) 0.87679(19) 0.0213(5) Uani 1 1 d . . . . .
C00L C 0.5200(5) 0.5044(2) 0.9669(2) 0.0268(6) Uani 1 1 d . . . . .
H00L H 0.476216 0.559347 1.023484 0.040 Uiso 1 1 calc GR . . . .
H00M H 0.627679 0.448026 1.002960 0.040 Uiso 1 1 calc GR . . . .
H00N H 0.387851 0.462548 0.932541 0.040 Uiso 1 1 calc GR . . . .
C00M C 0.8156(5) 0.6490(2) 0.9299(2) 0.0303(6) Uani 1 1 d . . . . .
H00O H 0.878867 0.693326 0.870841 0.046 Uiso 1 1 calc GR . . . .
H00P H 0.931616 0.599862 0.969897 0.046 Uiso 1 1 calc GR . . . .
H00Q H 0.757976 0.703588 0.982920 0.046 Uiso 1 1 calc GR . . . .
B00N B 0.5017(4) 0.6569(2) 0.7106(2) 0.0169(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 C00A 1.765(2) . ?
S01 C00B 1.768(2) . ?
O002 C005 1.390(3) . ?
O002 C008 1.390(3) . ?
O003 C00I 1.467(3) . ?
O003 B00N 1.371(3) . ?
O004 C00K 1.470(3) . ?
O004 B00N 1.359(3) . ?
C005 C00A 1.395(3) . ?
C005 C00D 1.382(3) . ?
C006 C00C 1.402(3) . ?
C006 C00D 1.400(3) . ?
C006 B00N 1.560(3) . ?
C007 H007 0.9500 . ?
C007 C00A 1.393(3) . ?
C007 C00C 1.387(3) . ?
C008 C00B 1.391(3) . ?
C008 C00G 1.391(3) . ?
C009 H009 0.9500 . ?
C009 C00B 1.392(3) . ?
C009 C00F 1.383(3) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00E H00A 0.9800 . ?
C00E H00B 0.9800 . ?
C00E H00E 0.9800 . ?
C00E C00I 1.520(4) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.391(4) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.390(3) . ?
C00H H00H 0.9500 . ?
C00I C00J 1.520(4) . ?
C00I C00K 1.557(3) . ?
C00J H00I 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00K C00L 1.520(3) . ?
C00K C00M 1.530(4) . ?
C00L H00L 0.9800 . ?
C00L H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00M H00Q 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A S01 C00B 97.98(10) . . ?
C005 O002 C008 116.76(17) . . ?
B00N O003 C00I 106.56(19) . . ?
B00N O004 C00K 106.39(18) . . ?
O002 C005 C00A 122.38(19) . . ?
C00D C005 O002 116.8(2) . . ?
C00D C005 C00A 120.8(2) . . ?
C00C C006 B00N 122.6(2) . . ?
C00D C006 C00C 118.3(2) . . ?
C00D C006 B00N 119.0(2) . . ?
C00A C007 H007 119.9 . . ?
C00C C007 H007 119.9 . . ?
C00C C007 C00A 120.1(2) . . ?
O002 C008 C00B 122.07(19) . . ?
O002 C008 C00G 117.39(19) . . ?
C00G C008 C00B 120.5(2) . . ?
C00B C009 H009 119.9 . . ?
C00F C009 H009 119.9 . . ?
C00F C009 C00B 120.2(2) . . ?
C005 C00A S01 119.89(17) . . ?
C007 C00A S01 120.91(17) . . ?
C007 C00A C005 119.1(2) . . ?
C008 C00B S01 120.28(17) . . ?
C008 C00B C009 119.6(2) . . ?
C009 C00B S01 120.12(18) . . ?
C006 C00C H00C 119.5 . . ?
C007 C00C C006 121.1(2) . . ?
C007 C00C H00C 119.5 . . ?
C005 C00D C006 120.6(2) . . ?
C005 C00D H00D 119.7 . . ?
C006 C00D H00D 119.7 . . ?
H00A C00E H00B 109.5 . . ?
H00A C00E H00E 109.5 . . ?
H00B C00E H00E 109.5 . . ?
C00I C00E H00A 109.5 . . ?
C00I C00E H00B 109.5 . . ?
C00I C00E H00E 109.5 . . ?
C009 C00F H00F 120.0 . . ?
C009 C00F C00H 120.1(2) . . ?
C00H C00F H00F 120.0 . . ?
C008 C00G H00G 120.3 . . ?
C00H C00G C008 119.4(2) . . ?
C00H C00G H00G 120.3 . . ?
C00F C00H H00H 119.9 . . ?
C00G C00H C00F 120.3(2) . . ?
C00G C00H H00H 119.9 . . ?
O003 C00I C00E 107.9(2) . . ?
O003 C00I C00J 107.1(2) . . ?
O003 C00I C00K 101.92(17) . . ?
C00E C00I C00K 114.5(2) . . ?
C00J C00I C00E 111.0(2) . . ?
C00J C00I C00K 113.7(2) . . ?
C00I C00J H00I 109.5 . . ?
C00I C00J H00J 109.5 . . ?
C00I C00J H00K 109.5 . . ?
H00I C00J H00J 109.5 . . ?
H00I C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
O004 C00K C00I 102.23(17) . . ?
O004 C00K C00L 108.4(2) . . ?
O004 C00K C00M 107.0(2) . . ?
C00L C00K C00I 115.3(2) . . ?
C00L C00K C00M 110.6(2) . . ?
C00M C00K C00I 112.6(2) . . ?
C00K C00L H00L 109.5 . . ?
C00K C00L H00M 109.5 . . ?
C00K C00L H00N 109.5 . . ?
H00L C00L H00M 109.5 . . ?
H00L C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?
C00K C00M H00O 109.5 . . ?
C00K C00M H00P 109.5 . . ?
C00K C00M H00Q 109.5 . . ?
H00O C00M H00P 109.5 . . ?
H00O C00M H00Q 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
O003 B00N C006 121.1(2) . . ?
O004 B00N O003 114.0(2) . . ?
O004 B00N C006 124.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.624
_oxdiff_exptl_absorpt_empirical_full_min 0.721
####################################################################### 
# 
# 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_ptt-b
_database_code_depnum_ccdc_archive 'CCDC 1877803'
loop_
_audit_author_name
_audit_author_address
'Mengke Li' 'South China University of Technology'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 B O2 S2'
_chemical_formula_sum            'C18 H19 B O2 S2'
_chemical_formula_weight         342.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   6.46310(10)
_cell_length_b                   10.9896(2)
_cell_length_c                   11.8559(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.511(2)
_cell_angle_gamma                90
_cell_volume                     842.05(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12266
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      73.0230
_cell_measurement_theta_min      4.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13579
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.023
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  11.00   0.50    0.50    --    0.00 -19.00 150.00  162
  2  ω    -76.00 -35.00   0.50    0.50    --    5.00 -19.00 -90.00   82
  3  ω    -59.00 -33.00   0.50    0.50    --  -98.80  57.00-180.00   52
  4  ω   -112.00 -63.00   0.50    0.50    --  -98.80  57.00-180.00   98
  5  ω   -108.00 -38.00   0.50    0.50    --  -98.80  72.00 -30.00  140
  6  ω   -184.00-157.00   0.50    0.50    --  -98.80 -38.00 120.00   54
  7  ω   -174.00-102.00   0.50    0.50    --  -98.80 -19.00 -60.00  144
  8  ω   -185.00 -99.00   0.50    0.50    --  -98.80 -57.00-120.00  172
  9  ω    -36.00   7.00   0.50    0.50    --    0.00 -57.00-180.00   86
 10  ω   -117.00 -92.00   0.50    0.50    --  -34.00 -66.00 156.76   50
 11  ω    -46.00 -21.00   0.50    0.50    --  -34.00 -67.00 -92.29   50
 12  ω    -68.00 -23.00   0.50    0.50    --  -34.00 -66.00 156.76   90
 13  ω   -121.00 -96.00   0.50    0.50    --  -38.00 -66.00 124.02   50
 14  ω    -53.00 -27.00   0.50    0.50    --  -38.00 -66.00 124.02   52
 15  ω    -51.00 -25.00   0.50    0.50    --  -38.00 -67.00  29.86   52
 16  ω   -123.00 -96.00   0.50    0.50    --  -38.00 -67.00  29.86   54
 17  ω    -52.00 -25.00   0.50    0.50    --  -38.00 -71.00 172.32   54
 18  ω    -57.00 -31.00   0.50    0.50    --  -42.00 -71.00 -28.59   52
 19  ω    -54.00 -29.00   0.50    0.50    --  -42.00 -66.00  -5.87   50
 20  ω    -61.00 -33.00   0.50    0.50    --  -46.00 -67.00  95.34   56
 21  ω    -59.00 -33.00   0.50    0.50    --  -46.00 -67.00-160.25   52
 22  ω    -60.00 -34.00   0.50    0.50    --  -46.00 -53.00  30.49   52
 23  ω    -62.00 -37.00   0.50    0.50    --  -50.00 -68.00-108.96   50
 24  ω    -63.00 -38.00   0.50    0.50    --  -50.00 -60.00-149.57   50
 25  ω    -62.00 -37.00   0.50    0.50    --  -50.00 -69.00 141.07   50
 26  ω    -63.00 -37.00   0.50    0.50    --  -50.00 -69.00 -35.78   52
 27  ω    -73.00 -47.00   0.50    0.50    --  -58.00 -60.00-172.37   52
 28  ω    -77.00 -45.00   0.50    0.50    --  -58.00 -70.00  95.24   64
 29  ω    -71.00 -45.00   0.50    0.50    --  -58.00 -71.00  17.20   52
 30  ω    -73.00 -48.00   0.50    0.50    --  -58.00 -59.00  35.87   50
 31  ω    -73.00 -47.00   0.50    0.50    --  -58.00 -63.00 -59.00   52
 32  ω   -141.00-115.00   0.50    0.50    --  -62.00 -63.00 119.41   52
 33  ω    -74.00 -49.00   0.50    0.50    --  -62.00 -63.00 119.41   50
 34  ω    -75.00 -49.00   0.50    0.50    --  -62.00 -69.00-162.62   52
 35  ω    -75.00 -49.00   0.50    0.50    --  -62.00 -68.00 -66.39   52
 36  ω   -150.00-113.00   0.50    0.50    --  -62.00 -69.00-162.62   74
 37  ω    -81.00 -55.00   0.50    0.50    --  -66.00 -69.00 -15.87   52
 38  ω    -78.00 -53.00   0.50    0.50    --  -66.00 -63.00 151.65   50
 39  ω    -87.00 -55.00   0.50    0.50    --  -66.00 -61.00 -94.62   64
 40  ω    -85.00 -59.00   0.50    0.50    --  -70.00 -61.00 106.23   52
 41  ω   -158.00-132.00   0.50    0.50    --  -70.00 -61.00 106.23   52
 42  ω    -82.00 -57.00   0.50    0.50    --  -70.00 -67.00-105.47   50
 43  ω   -159.00-127.00   0.50    0.50    --  -70.00 -67.00-105.47   64
 44  ω    -89.00 -63.00   0.50    0.50    --  -70.00 -52.00  43.99   52
 45  ω   -159.00-132.00   0.50    0.50    --  -70.00 -67.00  12.92   54
 46  ω    -84.00 -58.00   0.50    0.50    --  -70.00 -67.00  12.92   52
 47  ω    -88.00 -57.00   0.50    0.50    --  -70.00 -68.00  42.15   62
 48  ω    -83.00 -57.00   0.50    0.50    --  -70.00 -65.00  -1.77   52
 49  ω    -86.00 -61.00   0.50    0.50    --  -74.00 -61.00  51.49   50
 50  ω   -149.00-124.00   0.50    0.50    --  -74.00 -63.00-129.80   50
 51  ω    -88.00 -61.00   0.50    0.50    --  -74.00 -63.00-129.80   54
 52  ω    -89.00 -63.00   0.50    0.50    --  -74.00 -62.00-147.43   52
 53  ω    -88.00 -62.00   0.50    0.50    --  -74.00 -61.00  87.44   52
 54  ω    -72.00 -28.00   0.50    0.50    --  -74.00  66.00 105.80   88
 55  ω    -94.00 -61.00   0.50    0.50    --  -74.00 -61.00 138.38   66
 56  ω   -108.00 -66.00   0.50    0.50    --  -78.00 -63.00 -59.41   84
 57  ω    -97.00 -71.00   0.50    0.50    --  -82.00 -58.00  41.09   52
 58  ω   -102.00 -70.00   0.50    0.50    --  -82.00 -61.00 -71.24   64
 59  ω    -95.00 -69.00   0.50    0.50    --  -82.00 -70.00 -96.09   52
 60  ω   -163.00-137.00   0.50    0.50    --  -86.00 -43.00 -95.80   52
 61  ω   -119.00 -93.00   0.50    0.50    --  -86.00 -43.00 -95.80   52
 62  ω   -108.00 -75.00   0.50    0.50    --  -86.00 -62.00 -24.43   66
 63  ω   -175.00-149.00   0.50    0.50    --  -86.00 -62.00 -24.43   52
 64  ω   -100.00 -74.00   0.50    0.50    --  -86.00 -54.00  20.89   52
 65  ω   -155.00 -75.00   0.50    0.50    --  -86.00 -55.00 127.22  160
 66  ω    -99.00 -73.00   0.50    0.50    --  -86.00 -60.00 164.13   52
 67  ω    -98.00 -73.00   0.50    0.50    --  -86.00 -60.00-153.46   50
 68  ω   -174.00-129.00   0.50    0.50    --  -86.00 -60.00-153.46   90
 69  ω   -101.00 -73.00   0.50    0.50    --  -86.00 -53.00 176.56   56
 70  ω    -98.00 -73.00   0.50    0.50    --  -86.00 -59.00 -14.46   50
 71  ω    -98.00 -73.00   0.50    0.50    --  -86.00 -60.00 -87.05   50
 72  ω   -130.00-104.00   0.50    0.50    --  -86.00 -60.00 -87.05   52
 73  ω   -142.00 -77.00   0.50    0.50    --  -90.00 -61.00   5.84  130
 74  ω   -178.00-146.00   0.50    0.50    --  -90.00 -61.00   5.84   64
 75  ω    -59.00 -24.00   0.50    0.50    --  -90.00  72.00 -88.68   70
 76  ω   -104.00 -66.00   0.50    0.50    --  -90.00  72.00 -88.68   76
 77  ω   -133.00 -77.00   0.50    0.50    --  -90.00 -71.00-161.21  112
 78  ω   -166.00-140.00   0.50    0.50    --  -90.00 -71.00-161.21   52
 79  ω   -112.00 -77.00   0.50    0.50    --  -90.00 -70.00  77.05   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2224527000
_diffrn_orient_matrix_UB_12      0.0378133000
_diffrn_orient_matrix_UB_13      0.0293841000
_diffrn_orient_matrix_UB_21      -0.0161280000
_diffrn_orient_matrix_UB_22      0.0717279000
_diffrn_orient_matrix_UB_23      -0.1113131000
_diffrn_orient_matrix_UB_31      -0.0841933000
_diffrn_orient_matrix_UB_32      -0.1144087000
_diffrn_orient_matrix_UB_33      -0.0601475000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                2866
_reflns_number_total             2882
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 1345 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+1.2060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F)
2.b Idealised Me refined as rotating group:
 C00J(H00B,H00G,H00H), C00K(H00I,H00J,H00K), C00M(H00L,H00M,H00N), C00N(H00O,
 H00P,H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.84876(19) 1.00541(12) 0.63829(12) 0.0257(3) Uani 1 1 d . . . . .
S02 S 0.39560(17) 0.89125(12) 0.66765(11) 0.0253(3) Uani 1 1 d . . . . .
O003 O 0.2782(7) 0.6263(4) 0.2862(4) 0.0343(10) Uani 1 1 d . . . . .
O004 O 0.5913(7) 0.6011(4) 0.1993(4) 0.0335(10) Uani 1 1 d . . . . .
C005 C 0.5497(9) 0.8529(5) 0.5501(5) 0.0242(11) Uani 1 1 d . . . . .
C006 C 0.5306(9) 0.8232(5) 0.8780(5) 0.0290(12) Uani 1 1 d . . . . .
H006 H 0.401919 0.786397 0.885914 0.035 Uiso 1 1 calc R . . . .
C007 C 0.7487(8) 0.9007(5) 0.5385(5) 0.0238(11) Uani 1 1 d . . . . .
C008 C 0.7784(9) 0.9317(5) 0.7656(5) 0.0251(12) Uani 1 1 d . . . . .
C009 C 0.4694(9) 0.7767(5) 0.4675(5) 0.0272(12) Uani 1 1 d . . . . .
H009 H 0.337362 0.744616 0.476483 0.033 Uiso 1 1 calc R . . . .
C00A C 0.8647(9) 0.8701(5) 0.4443(5) 0.0267(12) Uani 1 1 d . . . . .
H00A H 0.998601 0.899706 0.436533 0.032 Uiso 1 1 calc R . . . .
C00B C 0.5814(9) 0.8811(5) 0.7771(5) 0.0251(12) Uani 1 1 d . . . . .
C00C C 0.7790(9) 0.7951(5) 0.3618(5) 0.0287(12) Uani 1 1 d . . . . .
H00C H 0.855782 0.776521 0.298097 0.034 Uiso 1 1 calc R . . . .
C00D C 0.9196(9) 0.9267(5) 0.8537(5) 0.0281(12) Uani 1 1 d . . . . .
H00D H 1.051289 0.959250 0.844892 0.034 Uiso 1 1 calc R . . . .
C00E C 0.6732(10) 0.8207(5) 0.9669(5) 0.0310(13) Uani 1 1 d . . . . .
H00E H 0.638958 0.783406 1.034679 0.037 Uiso 1 1 calc R . . . .
C00F C 0.8660(10) 0.8738(5) 0.9543(5) 0.0298(13) Uani 1 1 d . . . . .
H00F H 0.959771 0.873620 1.014277 0.036 Uiso 1 1 calc R . . . .
C00G C 0.5799(9) 0.7472(5) 0.3725(5) 0.0276(12) Uani 1 1 d . . . . .
C00H C 0.2385(10) 0.5518(6) 0.1852(5) 0.0337(14) Uani 1 1 d . . . . .
B00I B 0.4824(11) 0.6571(6) 0.2846(5) 0.0276(14) Uani 1 1 d . . . . .
C00J C 0.1490(12) 0.6370(6) 0.0967(6) 0.0412(16) Uani 1 1 d . . . . .
H00B H 0.027189 0.675474 0.125633 0.062 Uiso 1 1 calc GR . . . .
H00G H 0.113530 0.591407 0.030155 0.062 Uiso 1 1 calc GR . . . .
H00H H 0.249579 0.697885 0.078174 0.062 Uiso 1 1 calc GR . . . .
C00K C 0.0806(10) 0.4550(6) 0.2154(6) 0.0343(13) Uani 1 1 d . . . . .
H00I H 0.136389 0.403386 0.273502 0.051 Uiso 1 1 calc GR . . . .
H00J H 0.048756 0.406998 0.149824 0.051 Uiso 1 1 calc GR . . . .
H00K H -0.043242 0.493341 0.241917 0.051 Uiso 1 1 calc GR . . . .
C00L C 0.4574(10) 0.5035(5) 0.1546(6) 0.0333(14) Uani 1 1 d . . . . .
C00M C 0.5109(12) 0.3878(6) 0.2205(7) 0.0470(18) Uani 1 1 d . . . . .
H00L H 0.658359 0.377771 0.223559 0.070 Uiso 1 1 calc GR . . . .
H00M H 0.449406 0.318703 0.183656 0.070 Uiso 1 1 calc GR . . . .
H00N H 0.458284 0.394217 0.295776 0.070 Uiso 1 1 calc GR . . . .
C00N C 0.5005(11) 0.4885(6) 0.0322(6) 0.0397(15) Uani 1 1 d . . . . .
H00O H 0.491754 0.566199 -0.004575 0.059 Uiso 1 1 calc GR . . . .
H00P H 0.400645 0.434076 -0.000687 0.059 Uiso 1 1 calc GR . . . .
H00Q H 0.636886 0.455598 0.022867 0.059 Uiso 1 1 calc GR . . . .


_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
S01 C007 1.769(6) . ?
S01 C008 1.775(6) . ?
S02 C005 1.771(6) . ?
S02 C00B 1.764(6) . ?
O003 C00H 1.472(7) . ?
O003 B00I 1.363(8) . ?
O004 B00I 1.382(8) . ?
O004 C00L 1.474(7) . ?
C005 C007 1.397(8) . ?
C005 C009 1.385(8) . ?
C006 H006 0.9300 . ?
C006 C00B 1.397(8) . ?
C006 C00E 1.395(9) . ?
C007 C00A 1.392(8) . ?
C008 C00B 1.397(8) . ?
C008 C00D 1.383(8) . ?
C009 H009 0.9300 . ?
C009 C00G 1.379(8) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.390(8) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.397(8) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.374(8) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.385(9) . ?
C00F H00F 0.9300 . ?
C00G B00I 1.566(9) . ?
C00H C00J 1.518(9) . ?
C00H C00K 1.519(9) . ?
C00H C00L 1.557(9) . ?
C00J H00B 0.9600 . ?
C00J H00G 0.9600 . ?
C00J H00H 0.9600 . ?
C00K H00I 0.9600 . ?
C00K H00J 0.9600 . ?
C00K H00K 0.9600 . ?
C00L C00M 1.531(9) . ?
C00L C00N 1.489(9) . ?
C00M H00L 0.9600 . ?
C00M H00M 0.9600 . ?
C00M H00N 0.9600 . ?
C00N H00O 0.9600 . ?
C00N H00P 0.9600 . ?
C00N H00Q 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
C007 S01 C008 100.2(3) . . ?
C00B S02 C005 100.4(3) . . ?
B00I O003 C00H 106.8(5) . . ?
B00I O004 C00L 106.6(5) . . ?
C007 C005 S02 120.8(4) . . ?
C009 C005 S02 119.3(4) . . ?
C009 C005 C007 119.8(5) . . ?
C00B C006 H006 120.1 . . ?
C00E C006 H006 120.1 . . ?
C00E C006 C00B 119.8(5) . . ?
C005 C007 S01 120.7(4) . . ?
C00A C007 S01 119.8(4) . . ?
C00A C007 C005 119.4(5) . . ?
C00B C008 S01 120.4(4) . . ?
C00D C008 S01 119.2(5) . . ?
C00D C008 C00B 120.4(5) . . ?
C005 C009 H009 119.1 . . ?
C00G C009 C005 121.7(6) . . ?
C00G C009 H009 119.1 . . ?
C007 C00A H00A 120.2 . . ?
C00C C00A C007 119.6(6) . . ?
C00C C00A H00A 120.2 . . ?
C006 C00B S02 119.7(4) . . ?
C006 C00B C008 119.1(5) . . ?
C008 C00B S02 121.1(4) . . ?
C00A C00C H00C 119.3 . . ?
C00A C00C C00G 121.4(6) . . ?
C00G C00C H00C 119.3 . . ?
C008 C00D H00D 119.9 . . ?
C00F C00D C008 120.2(6) . . ?
C00F C00D H00D 119.9 . . ?
C006 C00E H00E 120.0 . . ?
C00F C00E C006 119.9(5) . . ?
C00F C00E H00E 120.0 . . ?
C00D C00F C00E 120.4(5) . . ?
C00D C00F H00F 119.8 . . ?
C00E C00F H00F 119.8 . . ?
C009 C00G C00C 118.0(5) . . ?
C009 C00G B00I 119.0(5) . . ?
C00C C00G B00I 122.9(5) . . ?
O003 C00H C00J 106.4(5) . . ?
O003 C00H C00K 108.1(5) . . ?
O003 C00H C00L 103.2(5) . . ?
C00J C00H C00K 110.0(6) . . ?
C00J C00H C00L 113.0(6) . . ?
C00K C00H C00L 115.5(5) . . ?
O003 B00I O004 113.6(5) . . ?
O003 B00I C00G 122.1(5) . . ?
O004 B00I C00G 124.3(6) . . ?
C00H C00J H00B 109.5 . . ?
C00H C00J H00G 109.5 . . ?
C00H C00J H00H 109.5 . . ?
H00B C00J H00G 109.5 . . ?
H00B C00J H00H 109.5 . . ?
H00G C00J H00H 109.5 . . ?
C00H C00K H00I 109.5 . . ?
C00H C00K H00J 109.5 . . ?
C00H C00K H00K 109.5 . . ?
H00I C00K H00J 109.5 . . ?
H00I C00K H00K 109.5 . . ?
H00J C00K H00K 109.5 . . ?
O004 C00L C00H 101.5(5) . . ?
O004 C00L C00M 107.0(5) . . ?
O004 C00L C00N 108.4(5) . . ?
C00M C00L C00H 111.4(6) . . ?
C00N C00L C00H 116.3(6) . . ?
C00N C00L C00M 111.3(6) . . ?
C00L C00M H00L 109.5 . . ?
C00L C00M H00M 109.5 . . ?
C00L C00M H00N 109.5 . . ?
H00L C00M H00M 109.5 . . ?
H00L C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
C00L C00N H00O 109.5 . . ?
C00L C00N H00P 109.5 . . ?
C00L C00N H00Q 109.5 . . ?
H00O C00N H00P 109.5 . . ?
H00O C00N H00Q 109.5 . . ?
H00P C00N H00Q 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# 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_i-pxt-bpin
_database_code_depnum_ccdc_archive 'CCDC 1877802'
loop_
_audit_author_name
_audit_author_address
'Mengke Li' 'South China University of Technology'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 B O3 S'
_chemical_formula_sum            'C18 H19 B O3 S'
_chemical_formula_weight         326.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1723(2)
_cell_length_b                   13.1966(2)
_cell_length_c                   15.79210(10)
_cell_angle_alpha                111.0150(10)
_cell_angle_beta                 97.9910(10)
_cell_angle_gamma                97.2810(10)
_cell_volume                     2490.93(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    19086
_cell_measurement_temperature    100.1(9)
_cell_measurement_theta_max      73.3750
_cell_measurement_theta_min      3.0890
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23655
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  13.00   0.50    0.50    --    0.00 -57.00  60.00  200
  2  ω    -88.00  12.00   0.50    0.50    --    0.00 -72.00   0.00  200
  3  ω     18.00  45.00   0.50    0.50    --    5.00  38.00-150.00   54
  4  ω    -67.00  18.00   0.50    0.50    --    5.00 -38.00-120.00  170
  5  ω     -9.00  26.00   0.50    0.50    --    5.00  72.00  60.00   70
  6  ω   -137.00 -85.00   0.50    0.50    --  -98.80 -19.00 -90.00  104
  7  ω   -188.00-150.00   0.50    0.50    --  -98.80 -19.00 -90.00   76
  8  ω   -112.00 -50.00   0.50    0.50    --  -98.80  72.00 -30.00  124
  9  ω   -113.00 -48.00   0.50    0.50    --  -98.80  72.00 -90.00  130
 10  ω   -113.00 -61.00   0.50    0.50    --  -98.80  38.00  60.00  104
 11  ω   -111.00 -33.00   0.50    0.50    --  -98.80  72.00 -60.00  156
 12  ω   -107.00 -81.00   0.50    0.50    --  -98.80  72.00  30.00   52
 13  ω    -72.00 -22.00   0.50    0.50    --  -98.80  72.00  30.00  100
 14  ω    -40.00 -10.00   0.50    0.50    --  -98.80  72.00   0.00   60
 15  ω   -178.00-135.00   0.50    0.50    --  -98.80 -19.00-150.00   86
 16  ω   -113.00  -9.00   0.50    0.50    --  -98.80  19.00 -60.00  208
 17  ω    -85.00 -59.00   0.50    0.50    --  -98.80  72.00-120.00   52
 18  ω   -112.00 -10.00   0.50    0.50    --  -98.80  57.00 150.00  204
 19  ω   -187.00-132.00   0.50    0.50    --  -98.80 -19.00 -60.00  110
 20  ω   -116.00 -89.00   0.50    0.50    --  -98.80 -19.00 -60.00   54
 21  ω    -95.00 -64.00   0.50    0.50    --  -98.80  72.00-150.00   62
 22  ω   -102.00 -57.00   0.50    0.50    --  -98.80  72.00  60.00   90
 23  ω    -99.00 -70.00   0.50    0.50    --  -98.80  72.00-180.00   58
 24  ω    -65.00 -34.00   0.50    0.50    --  -98.80  72.00-180.00   62
 25  ω   -108.00 -81.00   0.50    0.50    --  -98.80  72.00  90.00   54
 26  ω   -107.00 -76.00   0.50    0.50    --  -98.80  72.00 120.00   62
 27  ω   -170.00-144.00   0.50    0.50    --  -98.80 -19.00-120.00   52
 28  ω   -113.00 -88.00   0.50    0.50    --  -98.80  72.00   0.00   50
 29  ω    -39.00 -14.00   0.50    0.50    --  -98.80  72.00 -30.00   50
 30  ω   -105.00 -11.00   0.50    0.50    --  -98.80  72.00 156.21  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370906000
_diffrn_orient_matrix_UB_12      -0.1226080000
_diffrn_orient_matrix_UB_13      -0.0175897000
_diffrn_orient_matrix_UB_21      0.0404329000
_diffrn_orient_matrix_UB_22      -0.0345662000
_diffrn_orient_matrix_UB_23      -0.0912858000
_diffrn_orient_matrix_UB_31      0.1070780000
_diffrn_orient_matrix_UB_32      -0.0020702000
_diffrn_orient_matrix_UB_33      0.0522493000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8284
_reflns_number_total             8728
_reflns_odcompleteness_completeness 98.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+1.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00M(H00M), C00R(H00R), C00T(H00T), C00U(H00U),
 C00W(H00W), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C018(H018), C019(H019), C01B(H01B), C01D(H01D), C01E(H01), C01H(H1AA),
 C01M(H5AA), C01N(H01N), C01Q(H01Q)
2.b Idealised Me refined as rotating group:
 C017(H01P,H01R,H01S), C01F(H0AA,H,HA), C01I(H2AA,HB,HC), C01J(H01T,H01U,H01V),
  C01K(H3AA,HD,HE), C01L(H4AA,HF,HG), C01O(H01W,H01X,H01Y), C01P(H01Z,HH,HI),
 C01R(H01A,H01C,H01E), C01S(H01F,H01G,H01H), C01U(H01I,H01J,H01K), C01W(H01L,
 H01M,H01O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.42809(3) 0.58813(3) -0.02787(2) 0.01836(9) Uani 1 1 d . . . . .
S02 S 0.86224(3) 0.89281(3) 0.47724(2) 0.01961(9) Uani 1 1 d . . . . .
S03 S 0.82749(3) 0.88780(3) 0.69706(3) 0.02279(9) Uani 1 1 d . . . . .
O004 O 1.22613(8) 0.85483(8) 0.69012(7) 0.0197(2) Uani 1 1 d . . . . .
O005 O 0.44952(8) 0.83104(8) 0.47496(7) 0.0211(2) Uani 1 1 d . . . . .
O006 O 1.23530(8) 0.67173(8) 0.62091(7) 0.0207(2) Uani 1 1 d . . . . .
O007 O 0.42089(8) 0.65671(8) 0.36233(7) 0.0208(2) Uani 1 1 d . . . . .
O008 O 0.05412(8) 0.84201(9) 0.12240(7) 0.0229(2) Uani 1 1 d . . . . .
O009 O 0.52882(8) 0.83235(8) 0.03671(7) 0.0211(2) Uani 1 1 d . . . . .
O00A O 0.05831(8) 0.65710(9) 0.07663(7) 0.0224(2) Uani 1 1 d . . . . .
O00B O 0.79147(8) 0.63922(9) 0.36938(8) 0.0251(2) Uani 1 1 d . . . . .
O00C O 0.83994(9) 0.63780(9) 0.63098(7) 0.0263(2) Uani 1 1 d . . . . .
C00D C 0.42501(11) 0.81103(12) 0.04240(9) 0.0172(3) Uani 1 1 d . . . . .
C00E C 1.02613(11) 0.81344(12) 0.54159(10) 0.0179(3) Uani 1 1 d . . . . .
H00E H 1.053758 0.887072 0.579075 0.022 Uiso 1 1 calc R . . . .
C00F C 0.36865(11) 0.70402(12) 0.01474(9) 0.0162(3) Uani 1 1 d . . . . .
C00G C 0.74898(11) 0.70689(12) 0.33062(10) 0.0189(3) Uani 1 1 d . . . . .
C00H C 0.77446(11) 0.82158(12) 0.37029(10) 0.0174(3) Uani 1 1 d . . . . .
C00I C 0.64690(12) 0.79244(12) 0.56969(10) 0.0198(3) Uani 1 1 d . . . . .
H00I H 0.634950 0.864344 0.586258 0.024 Uiso 1 1 calc R . . . .
C00J C 1.08125(11) 0.73146(12) 0.54764(10) 0.0184(3) Uani 1 1 d . . . . .
C00K C 0.73561(12) 0.77348(12) 0.61584(10) 0.0193(3) Uani 1 1 d . . . . .
C00L C 0.89544(11) 0.70706(13) 0.71838(10) 0.0207(3) Uani 1 1 d . . . . .
C00M C 0.65483(12) 0.82690(13) 0.24217(10) 0.0229(3) Uani 1 1 d . . . . .
H00M H 0.623008 0.867394 0.212374 0.028 Uiso 1 1 calc R . . . .
C00N C 1.32347(11) 0.84126(12) 0.73846(10) 0.0183(3) Uani 1 1 d . . . . .
C00O C 0.57508(12) 0.70658(12) 0.49908(10) 0.0194(3) Uani 1 1 d . . . . .
C00P C 0.56368(11) 0.75903(12) -0.03652(10) 0.0190(3) Uani 1 1 d . . . . .
C00Q C 0.89705(11) 0.82011(13) 0.75684(10) 0.0201(3) Uani 1 1 d . . . . .
C00R C 0.72766(12) 0.88166(13) 0.32434(10) 0.0204(3) Uani 1 1 d . . . . .
H00R H 0.745234 0.958466 0.348730 0.024 Uiso 1 1 calc R . . . .
C00S C 0.88959(11) 0.67595(12) 0.42574(10) 0.0197(3) Uani 1 1 d . . . . .
C00T C 1.03975(12) 0.62169(12) 0.48785(10) 0.0205(3) Uani 1 1 d . . . . .
H00T H 1.076805 0.566461 0.488680 0.025 Uiso 1 1 calc R . . . .
C00U C 0.94462(12) 0.59413(12) 0.42764(10) 0.0220(3) Uani 1 1 d . . . . .
H00U H 0.917823 0.520862 0.388612 0.026 Uiso 1 1 calc R . . . .
C00V C 0.33028(12) 0.70451(12) 0.34257(10) 0.0201(3) Uani 1 1 d . . . . .
C00W C 0.37962(12) 0.90185(12) 0.08056(10) 0.0201(3) Uani 1 1 d . . . . .
H00W H 0.417348 0.972976 0.097374 0.024 Uiso 1 1 calc R . . . .
C00X C 0.21910(11) 0.77981(12) 0.06674(9) 0.0178(3) Uani 1 1 d . . . . .
C00Y C 0.52527(11) 0.64558(12) -0.07333(10) 0.0184(3) Uani 1 1 d . . . . .
C00Z C 0.75178(12) 0.66506(12) 0.59236(10) 0.0202(3) Uani 1 1 d . . . . .
C010 C 0.56591(12) 0.57758(13) -0.14559(11) 0.0225(3) Uani 1 1 d . . . . .
H010 H 0.540283 0.501754 -0.171512 0.027 Uiso 1 1 calc R . . . .
C011 C 0.27799(12) 0.88630(12) 0.09356(10) 0.0199(3) Uani 1 1 d . . . . .
H011 H 0.248333 0.947458 0.120499 0.024 Uiso 1 1 calc R . . . .
C012 C 0.62929(12) 0.71249(13) 0.20433(10) 0.0235(3) Uani 1 1 d . . . . .
H012 H 0.580239 0.676252 0.149510 0.028 Uiso 1 1 calc R . . . .
C013 C 0.37070(12) 0.83119(12) 0.40019(10) 0.0196(3) Uani 1 1 d . . . . .
C014 C 0.59325(12) 0.59852(12) 0.47850(10) 0.0220(3) Uani 1 1 d . . . . .
H014 H 0.545776 0.539637 0.432794 0.026 Uiso 1 1 calc R . . . .
C015 C 0.68012(12) 0.57793(12) 0.52470(11) 0.0234(3) Uani 1 1 d . . . . .
H015 H 0.690513 0.505733 0.510434 0.028 Uiso 1 1 calc R . . . .
C016 C 0.93058(11) 0.78687(12) 0.48046(10) 0.0177(3) Uani 1 1 d . . . . .
C017 C 1.41207(12) 0.88633(13) 0.70146(11) 0.0236(3) Uani 1 1 d . . . . .
H01P H 1.403098 0.844466 0.636233 0.035 Uiso 1 1 calc GR . . . .
H01R H 1.477615 0.880368 0.732705 0.035 Uiso 1 1 calc GR . . . .
H01S H 1.411349 0.962546 0.712118 0.035 Uiso 1 1 calc GR . . . .
C018 C 0.95780(12) 0.88277(14) 0.84478(11) 0.0244(3) Uani 1 1 d . . . . .
H018 H 0.958442 0.958202 0.871621 0.029 Uiso 1 1 calc R . . . .
C019 C 0.67711(12) 0.65242(13) 0.24848(11) 0.0224(3) Uani 1 1 d . . . . .
H019 H 0.660978 0.575554 0.222994 0.027 Uiso 1 1 calc R . . . .
C01A C -0.03384(12) 0.79467(13) 0.15320(12) 0.0260(3) Uani 1 1 d . . . . .
C01B C 0.64178(12) 0.80457(13) -0.06950(11) 0.0243(3) Uani 1 1 d . . . . .
H01B H 0.666714 0.880512 -0.044388 0.029 Uiso 1 1 calc R . . . .
C01C C 1.30836(12) 0.71331(12) 0.70997(10) 0.0197(3) Uani 1 1 d . . . . .
C01D C 0.26610(11) 0.68960(12) 0.02636(9) 0.0176(3) Uani 1 1 d . . . . .
H01D H 0.227643 0.618292 0.006852 0.021 Uiso 1 1 calc R . . . .
C01E C 1.01707(13) 0.83309(15) 0.89218(11) 0.0289(4) Uani 1 1 d . . . . .
H01 H 1.058555 0.875382 0.950132 0.035 Uiso 1 1 calc R . . . .
C01F C 0.24250(12) 0.65414(14) 0.37658(11) 0.0265(3) Uani 1 1 d . . . . .
H0AA H 0.229660 0.575062 0.346127 0.040 Uiso 1 1 calc GR . . . .
H H 0.180322 0.680946 0.362896 0.040 Uiso 1 1 calc GR . . . .
HA H 0.261953 0.674535 0.442232 0.040 Uiso 1 1 calc GR . . . .
C01G C -0.04586(12) 0.66705(13) 0.09747(11) 0.0228(3) Uani 1 1 d . . . . .
C01H C 0.95328(12) 0.65714(14) 0.76644(11) 0.0252(3) Uani 1 1 d . . . . .
H1AA H 0.951143 0.581339 0.740648 0.030 Uiso 1 1 calc R . . . .
C01I C 0.30169(14) 0.67397(14) 0.23884(11) 0.0287(4) Uani 1 1 d . . . . .
H2AA H 0.362583 0.693305 0.216660 0.043 Uiso 1 1 calc GR . . . .
HB H 0.249127 0.713415 0.225783 0.043 Uiso 1 1 calc GR . . . .
HC H 0.275280 0.595859 0.208484 0.043 Uiso 1 1 calc GR . . . .
C01J C 1.25426(14) 0.67185(13) 0.77364(11) 0.0278(4) Uani 1 1 d . . . . .
H01T H 1.191796 0.701567 0.781567 0.042 Uiso 1 1 calc GR . . . .
H01U H 1.300243 0.695261 0.832719 0.042 Uiso 1 1 calc GR . . . .
H01V H 1.236578 0.592553 0.746813 0.042 Uiso 1 1 calc GR . . . .
C01K C 0.42741(13) 0.89106(14) 0.34887(12) 0.0276(3) Uani 1 1 d . . . . .
H3AA H 0.462768 0.963413 0.391595 0.041 Uiso 1 1 calc GR . . . .
HD H 0.377792 0.897701 0.301430 0.041 Uiso 1 1 calc GR . . . .
HE H 0.477450 0.849835 0.321218 0.041 Uiso 1 1 calc GR . . . .
C01L C 0.29026(13) 0.89473(13) 0.44327(11) 0.0253(3) Uani 1 1 d . . . . .
H4AA H 0.260518 0.861088 0.481210 0.038 Uiso 1 1 calc GR . . . .
HF H 0.236103 0.893343 0.395197 0.038 Uiso 1 1 calc GR . . . .
HG H 0.323288 0.969936 0.480627 0.038 Uiso 1 1 calc GR . . . .
C01M C 1.01445(13) 0.72042(15) 0.85317(11) 0.0285(4) Uani 1 1 d . . . . .
H5AA H 1.053841 0.687001 0.885211 0.034 Uiso 1 1 calc R . . . .
C01N C 0.68283(13) 0.73611(14) -0.14047(12) 0.0284(4) Uani 1 1 d . . . . .
H01N H 0.736121 0.766142 -0.162375 0.034 Uiso 1 1 calc R . . . .
C01O C 1.33378(13) 0.90652(13) 0.84126(10) 0.0253(3) Uani 1 1 d . . . . .
H01W H 1.342042 0.983984 0.852968 0.038 Uiso 1 1 calc GR . . . .
H01X H 1.393675 0.893180 0.874917 0.038 Uiso 1 1 calc GR . . . .
H01Y H 1.272161 0.883704 0.860950 0.038 Uiso 1 1 calc GR . . . .
C01P C 1.40688(13) 0.66633(14) 0.69673(11) 0.0280(4) Uani 1 1 d . . . . .
H01Z H 1.391778 0.588429 0.683326 0.042 Uiso 1 1 calc GR . . . .
HH H 1.459292 0.702475 0.752267 0.042 Uiso 1 1 calc GR . . . .
HI H 1.431947 0.678336 0.646195 0.042 Uiso 1 1 calc GR . . . .
C01Q C 0.64448(13) 0.62312(14) -0.17867(11) 0.0277(4) Uani 1 1 d . . . . .
H01Q H 0.671548 0.577676 -0.226683 0.033 Uiso 1 1 calc R . . . .
C01R C -0.12227(13) 0.62312(14) 0.00516(12) 0.0296(4) Uani 1 1 d . . . . .
H01A H -0.106730 0.668813 -0.028691 0.044 Uiso 1 1 calc GR . . . .
H01C H -0.192187 0.624177 0.015835 0.044 Uiso 1 1 calc GR . . . .
H01E H -0.116118 0.548650 -0.029930 0.044 Uiso 1 1 calc GR . . . .
C01S C -0.06947(14) 0.59444(14) 0.15110(12) 0.0310(4) Uani 1 1 d . . . . .
H01F H -0.072173 0.518546 0.112670 0.046 Uiso 1 1 calc GR . . . .
H01G H -0.135529 0.602701 0.169192 0.046 Uiso 1 1 calc GR . . . .
H01H H -0.015601 0.616222 0.205296 0.046 Uiso 1 1 calc GR . . . .
B01T B 0.48077(13) 0.73112(14) 0.44461(11) 0.0191(3) Uani 1 1 d . . . . .
C01U C 0.00051(15) 0.82903(16) 0.25725(12) 0.0370(4) Uani 1 1 d . . . . .
H01I H 0.060329 0.798094 0.269619 0.055 Uiso 1 1 calc GR . . . .
H01J H -0.055442 0.802447 0.281462 0.055 Uiso 1 1 calc GR . . . .
H01K H 0.018314 0.908217 0.286274 0.055 Uiso 1 1 calc GR . . . .
B01V B 0.10817(13) 0.75969(14) 0.08785(11) 0.0193(3) Uani 1 1 d . . . . .
C01W C -0.12732(14) 0.84341(16) 0.13114(16) 0.0402(5) Uani 1 1 d . . . . .
H01L H -0.114532 0.920797 0.169357 0.060 Uiso 1 1 calc GR . . . .
H01M H -0.188094 0.806377 0.142909 0.060 Uiso 1 1 calc GR . . . .
H01O H -0.138600 0.833962 0.067158 0.060 Uiso 1 1 calc GR . . . .
B01X B 1.18278(13) 0.75488(14) 0.62037(11) 0.0180(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 C00F 1.7655(14) . ?
S01 C00Y 1.7688(15) . ?
S02 C00H 1.7652(15) . ?
S02 C016 1.7677(15) . ?
S03 C00K 1.7617(15) . ?
S03 C00Q 1.7609(15) . ?
O004 C00N 1.4638(17) . ?
O004 B01X 1.368(2) . ?
O005 C013 1.4607(17) . ?
O005 B01T 1.3700(19) . ?
O006 C01C 1.4635(17) . ?
O006 B01X 1.3712(19) . ?
O007 C00V 1.4657(17) . ?
O007 B01T 1.371(2) . ?
O008 C01A 1.4698(18) . ?
O008 B01V 1.365(2) . ?
O009 C00D 1.3827(17) . ?
O009 C00P 1.3936(17) . ?
O00A C01G 1.4658(17) . ?
O00A B01V 1.366(2) . ?
O00B C00G 1.3817(18) . ?
O00B C00S 1.3818(18) . ?
O00C C00L 1.3858(18) . ?
O00C C00Z 1.3842(18) . ?
C00D C00F 1.392(2) . ?
C00D C00W 1.386(2) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.400(2) . ?
C00E C016 1.395(2) . ?
C00F C01D 1.387(2) . ?
C00G C00H 1.389(2) . ?
C00G C019 1.383(2) . ?
C00H C00R 1.395(2) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.388(2) . ?
C00I C00O 1.397(2) . ?
C00J C00T 1.401(2) . ?
C00J B01X 1.555(2) . ?
C00K C00Z 1.396(2) . ?
C00L C00Q 1.391(2) . ?
C00L C01H 1.384(2) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.390(2) . ?
C00M C012 1.385(2) . ?
C00N C017 1.523(2) . ?
C00N C01C 1.561(2) . ?
C00N C01O 1.517(2) . ?
C00O C014 1.404(2) . ?
C00O B01T 1.547(2) . ?
C00P C00Y 1.392(2) . ?
C00P C01B 1.381(2) . ?
C00Q C018 1.397(2) . ?
C00R H00R 0.9300 . ?
C00S C00U 1.381(2) . ?
C00S C016 1.394(2) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.383(2) . ?
C00U H00U 0.9300 . ?
C00V C013 1.567(2) . ?
C00V C01F 1.517(2) . ?
C00V C01I 1.518(2) . ?
C00W H00W 0.9300 . ?
C00W C011 1.383(2) . ?
C00X C011 1.401(2) . ?
C00X C01D 1.400(2) . ?
C00X B01V 1.555(2) . ?
C00Y C010 1.397(2) . ?
C00Z C015 1.385(2) . ?
C010 H010 0.9300 . ?
C010 C01Q 1.387(2) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C019 1.383(2) . ?
C013 C01K 1.522(2) . ?
C013 C01L 1.518(2) . ?
C014 H014 0.9300 . ?
C014 C015 1.380(2) . ?
C015 H015 0.9300 . ?
C017 H01P 0.9600 . ?
C017 H01R 0.9600 . ?
C017 H01S 0.9600 . ?
C018 H018 0.9300 . ?
C018 C01E 1.385(2) . ?
C019 H019 0.9300 . ?
C01A C01G 1.571(2) . ?
C01A C01U 1.522(2) . ?
C01A C01W 1.515(2) . ?
C01B H01B 0.9300 . ?
C01B C01N 1.390(2) . ?
C01C C01J 1.521(2) . ?
C01C C01P 1.516(2) . ?
C01D H01D 0.9300 . ?
C01E H01 0.9300 . ?
C01E C01M 1.384(2) . ?
C01F H0AA 0.9600 . ?
C01F H 0.9600 . ?
C01F HA 0.9600 . ?
C01G C01R 1.520(2) . ?
C01G C01S 1.520(2) . ?
C01H H1AA 0.9300 . ?
C01H C01M 1.387(2) . ?
C01I H2AA 0.9600 . ?
C01I HB 0.9600 . ?
C01I HC 0.9600 . ?
C01J H01T 0.9600 . ?
C01J H01U 0.9600 . ?
C01J H01V 0.9600 . ?
C01K H3AA 0.9600 . ?
C01K HD 0.9600 . ?
C01K HE 0.9600 . ?
C01L H4AA 0.9600 . ?
C01L HF 0.9600 . ?
C01L HG 0.9600 . ?
C01M H5AA 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01Q 1.386(2) . ?
C01O H01W 0.9600 . ?
C01O H01X 0.9600 . ?
C01O H01Y 0.9600 . ?
C01P H01Z 0.9600 . ?
C01P HH 0.9600 . ?
C01P HI 0.9600 . ?
C01Q H01Q 0.9300 . ?
C01R H01A 0.9600 . ?
C01R H01C 0.9600 . ?
C01R H01E 0.9600 . ?
C01S H01F 0.9600 . ?
C01S H01G 0.9600 . ?
C01S H01H 0.9600 . ?
C01U H01I 0.9600 . ?
C01U H01J 0.9600 . ?
C01U H01K 0.9600 . ?
C01W H01L 0.9600 . ?
C01W H01M 0.9600 . ?
C01W H01O 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
C00F S01 C00Y 98.95(7) . . ?
C00H S02 C016 99.60(7) . . ?
C00Q S03 C00K 99.50(7) . . ?
B01X O004 C00N 107.08(11) . . ?
B01T O005 C013 107.36(11) . . ?
B01X O006 C01C 106.71(11) . . ?
B01T O007 C00V 106.67(11) . . ?
B01V O008 C01A 106.91(12) . . ?
C00D O009 C00P 118.59(11) . . ?
B01V O00A C01G 107.59(12) . . ?
C00G O00B C00S 119.72(11) . . ?
C00Z O00C C00L 119.83(12) . . ?
O009 C00D C00F 122.34(13) . . ?
O009 C00D C00W 116.84(13) . . ?
C00W C00D C00F 120.78(13) . . ?
C00J C00E H00E 119.3 . . ?
C016 C00E H00E 119.3 . . ?
C016 C00E C00J 121.31(13) . . ?
C00D C00F S01 121.01(11) . . ?
C01D C00F S01 120.01(11) . . ?
C01D C00F C00D 118.86(13) . . ?
O00B C00G C00H 123.49(13) . . ?
O00B C00G C019 115.22(13) . . ?
C019 C00G C00H 121.29(13) . . ?
C00G C00H S02 122.02(11) . . ?
C00G C00H C00R 118.55(13) . . ?
C00R C00H S02 119.42(11) . . ?
C00K C00I H00I 119.1 . . ?
C00K C00I C00O 121.87(14) . . ?
C00O C00I H00I 119.1 . . ?
C00E C00J C00T 118.10(13) . . ?
C00E C00J B01X 123.53(13) . . ?
C00T C00J B01X 118.29(13) . . ?
C00I C00K S03 118.75(11) . . ?
C00I C00K C00Z 118.83(14) . . ?
C00Z C00K S03 122.31(12) . . ?
O00C C00L C00Q 123.85(13) . . ?
C01H C00L O00C 115.62(14) . . ?
C01H C00L C00Q 120.51(14) . . ?
C00R C00M H00M 119.7 . . ?
C012 C00M H00M 119.7 . . ?
C012 C00M C00R 120.50(14) . . ?
O004 C00N C017 107.05(11) . . ?
O004 C00N C01C 102.85(11) . . ?
O004 C00N C01O 108.02(12) . . ?
C017 C00N C01C 112.49(12) . . ?
C01O C00N C017 111.14(12) . . ?
C01O C00N C01C 114.58(12) . . ?
C00I C00O C014 117.55(14) . . ?
C00I C00O B01T 120.67(13) . . ?
C014 C00O B01T 121.77(14) . . ?
C00Y C00P O009 122.65(13) . . ?
C01B C00P O009 116.26(13) . . ?
C01B C00P C00Y 121.05(14) . . ?
C00L C00Q S03 122.11(12) . . ?
C00L C00Q C018 119.13(14) . . ?
C018 C00Q S03 118.74(12) . . ?
C00H C00R H00R 119.9 . . ?
C00M C00R C00H 120.10(14) . . ?
C00M C00R H00R 119.9 . . ?
O00B C00S C016 123.53(13) . . ?
C00U C00S O00B 115.34(13) . . ?
C00U C00S C016 121.09(14) . . ?
C00J C00T H00T 119.5 . . ?
C00U C00T C00J 121.09(14) . . ?
C00U C00T H00T 119.5 . . ?
C00S C00U C00T 119.67(14) . . ?
C00S C00U H00U 120.2 . . ?
C00T C00U H00U 120.2 . . ?
O007 C00V C013 102.59(11) . . ?
O007 C00V C01F 106.41(12) . . ?
O007 C00V C01I 108.68(12) . . ?
C01F C00V C013 113.48(12) . . ?
C01F C00V C01I 110.74(13) . . ?
C01I C00V C013 114.21(13) . . ?
C00D C00W H00W 120.1 . . ?
C011 C00W C00D 119.75(14) . . ?
C011 C00W H00W 120.1 . . ?
C011 C00X B01V 122.09(13) . . ?
C01D C00X C011 118.04(13) . . ?
C01D C00X B01V 119.67(13) . . ?
C00P C00Y S01 120.47(11) . . ?
C00P C00Y C010 119.02(14) . . ?
C010 C00Y S01 120.50(12) . . ?
O00C C00Z C00K 123.38(14) . . ?
O00C C00Z C015 116.05(13) . . ?
C015 C00Z C00K 120.53(14) . . ?
C00Y C010 H010 120.0 . . ?
C01Q C010 C00Y 120.00(14) . . ?
C01Q C010 H010 120.0 . . ?
C00W C011 C00X 120.97(14) . . ?
C00W C011 H011 119.5 . . ?
C00X C011 H011 119.5 . . ?
C00M C012 H012 120.2 . . ?
C019 C012 C00M 119.66(14) . . ?
C019 C012 H012 120.2 . . ?
O005 C013 C00V 102.06(11) . . ?
O005 C013 C01K 106.39(12) . . ?
O005 C013 C01L 108.08(12) . . ?
C01K C013 C00V 113.82(12) . . ?
C01L C013 C00V 115.57(13) . . ?
C01L C013 C01K 110.06(13) . . ?
C00O C014 H014 119.3 . . ?
C015 C014 C00O 121.35(14) . . ?
C015 C014 H014 119.3 . . ?
C00Z C015 H015 120.1 . . ?
C014 C015 C00Z 119.83(14) . . ?
C014 C015 H015 120.1 . . ?
C00E C016 S02 119.72(11) . . ?
C00S C016 S02 121.65(11) . . ?
C00S C016 C00E 118.58(13) . . ?
C00N C017 H01P 109.5 . . ?
C00N C017 H01R 109.5 . . ?
C00N C017 H01S 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01P C017 H01S 109.5 . . ?
H01R C017 H01S 109.5 . . ?
C00Q C018 H018 119.8 . . ?
C01E C018 C00Q 120.33(15) . . ?
C01E C018 H018 119.8 . . ?
C00G C019 H019 120.1 . . ?
C012 C019 C00G 119.86(14) . . ?
C012 C019 H019 120.1 . . ?
O008 C01A C01G 102.85(11) . . ?
O008 C01A C01U 106.01(13) . . ?
O008 C01A C01W 108.04(13) . . ?
C01U C01A C01G 113.38(14) . . ?
C01W C01A C01G 114.79(14) . . ?
C01W C01A C01U 110.92(15) . . ?
C00P C01B H01B 120.2 . . ?
C00P C01B C01N 119.53(15) . . ?
C01N C01B H01B 120.2 . . ?
O006 C01C C00N 102.42(11) . . ?
O006 C01C C01J 106.37(12) . . ?
O006 C01C C01P 109.16(12) . . ?
C01J C01C C00N 113.60(12) . . ?
C01P C01C C00N 114.81(13) . . ?
C01P C01C C01J 109.82(13) . . ?
C00F C01D C00X 121.57(13) . . ?
C00F C01D H01D 119.2 . . ?
C00X C01D H01D 119.2 . . ?
C018 C01E H01 120.1 . . ?
C01M C01E C018 119.89(15) . . ?
C01M C01E H01 120.1 . . ?
C00V C01F H0AA 109.5 . . ?
C00V C01F H 109.5 . . ?
C00V C01F HA 109.5 . . ?
H0AA C01F H 109.5 . . ?
H0AA C01F HA 109.5 . . ?
H C01F HA 109.5 . . ?
O00A C01G C01A 102.65(11) . . ?
O00A C01G C01R 106.85(12) . . ?
O00A C01G C01S 107.42(13) . . ?
C01R C01G C01A 114.06(13) . . ?
C01S C01G C01A 115.33(13) . . ?
C01S C01G C01R 109.74(13) . . ?
C00L C01H H1AA 120.1 . . ?
C00L C01H C01M 119.86(15) . . ?
C01M C01H H1AA 120.1 . . ?
C00V C01I H2AA 109.5 . . ?
C00V C01I HB 109.5 . . ?
C00V C01I HC 109.5 . . ?
H2AA C01I HB 109.5 . . ?
H2AA C01I HC 109.5 . . ?
HB C01I HC 109.5 . . ?
C01C C01J H01T 109.5 . . ?
C01C C01J H01U 109.5 . . ?
C01C C01J H01V 109.5 . . ?
H01T C01J H01U 109.5 . . ?
H01T C01J H01V 109.5 . . ?
H01U C01J H01V 109.5 . . ?
C013 C01K H3AA 109.5 . . ?
C013 C01K HD 109.5 . . ?
C013 C01K HE 109.5 . . ?
H3AA C01K HD 109.5 . . ?
H3AA C01K HE 109.5 . . ?
HD C01K HE 109.5 . . ?
C013 C01L H4AA 109.5 . . ?
C013 C01L HF 109.5 . . ?
C013 C01L HG 109.5 . . ?
H4AA C01L HF 109.5 . . ?
H4AA C01L HG 109.5 . . ?
HF C01L HG 109.5 . . ?
C01E C01M C01H 120.25(15) . . ?
C01E C01M H5AA 119.9 . . ?
C01H C01M H5AA 119.9 . . ?
C01B C01N H01N 119.9 . . ?
C01Q C01N C01B 120.11(15) . . ?
C01Q C01N H01N 119.9 . . ?
C00N C01O H01W 109.5 . . ?
C00N C01O H01X 109.5 . . ?
C00N C01O H01Y 109.5 . . ?
H01W C01O H01X 109.5 . . ?
H01W C01O H01Y 109.5 . . ?
H01X C01O H01Y 109.5 . . ?
C01C C01P H01Z 109.5 . . ?
C01C C01P HH 109.5 . . ?
C01C C01P HI 109.5 . . ?
H01Z C01P HH 109.5 . . ?
H01Z C01P HI 109.5 . . ?
HH C01P HI 109.5 . . ?
C010 C01Q H01Q 119.9 . . ?
C01N C01Q C010 120.27(15) . . ?
C01N C01Q H01Q 119.9 . . ?
C01G C01R H01A 109.5 . . ?
C01G C01R H01C 109.5 . . ?
C01G C01R H01E 109.5 . . ?
H01A C01R H01C 109.5 . . ?
H01A C01R H01E 109.5 . . ?
H01C C01R H01E 109.5 . . ?
C01G C01S H01F 109.5 . . ?
C01G C01S H01G 109.5 . . ?
C01G C01S H01H 109.5 . . ?
H01F C01S H01G 109.5 . . ?
H01F C01S H01H 109.5 . . ?
H01G C01S H01H 109.5 . . ?
O005 B01T O007 113.57(13) . . ?
O005 B01T C00O 122.39(14) . . ?
O007 B01T C00O 124.03(13) . . ?
C01A C01U H01I 109.5 . . ?
C01A C01U H01J 109.5 . . ?
C01A C01U H01K 109.5 . . ?
H01I C01U H01J 109.5 . . ?
H01I C01U H01K 109.5 . . ?
H01J C01U H01K 109.5 . . ?
O008 B01V O00A 114.23(13) . . ?
O008 B01V C00X 123.67(14) . . ?
O00A B01V C00X 122.04(14) . . ?
C01A C01W H01L 109.5 . . ?
C01A C01W H01M 109.5 . . ?
C01A C01W H01O 109.5 . . ?
H01L C01W H01M 109.5 . . ?
H01L C01W H01O 109.5 . . ?
H01M C01W H01O 109.5 . . ?
O004 B01X O006 113.77(13) . . ?
O004 B01X C00J 125.32(14) . . ?
O006 B01X C00J 120.87(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.864
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_pxt
_database_code_depnum_ccdc_archive 'CCDC 1877801'
loop_
_audit_author_name
_audit_author_address
'Mengke Li' 'South China University of Technology'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
_audit_creation_date             2018-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 O S'
_chemical_formula_sum            'C12 H8 O S'
_chemical_formula_weight         200.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.8619(2)
_cell_length_b                   7.6914(3)
_cell_length_c                   20.4081(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     920.12(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2329
_cell_measurement_temperature    110.2(8)
_cell_measurement_theta_max      73.4650
_cell_measurement_theta_min      4.3770
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2378
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.015
_diffrn_reflns_theta_max         67.015
_diffrn_reflns_theta_min         4.333
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.2(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  13.00   0.50    0.50    --    0.00 -57.00  60.00   96
  2  ω      7.00  51.00   0.50    0.50    --    5.00  38.00-120.00   88
  3  ω    -90.00 -65.00   0.50    0.50    --  -98.80  72.00  90.00   50
  4  ω    -83.00 -57.00   0.50    0.50    --  -98.80  72.00  30.00   52
  5  ω   -111.00 -18.00   0.50    0.50    --  -98.80  72.00   0.00  186
  6  ω   -108.00 -16.00   0.50    0.50    --  -98.80  19.00 -60.00  184
  7  ω    -58.00  -9.00   0.50    0.50    --  -98.80  72.00  90.00   98
  8  ω   -113.00 -72.00   0.50    0.50    --  -98.80  38.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0275353000
_diffrn_orient_matrix_UB_12      -0.1987924000
_diffrn_orient_matrix_UB_13      0.0017129000
_diffrn_orient_matrix_UB_21      -0.0224501000
_diffrn_orient_matrix_UB_22      -0.0062812000
_diffrn_orient_matrix_UB_23      -0.0751419000
_diffrn_orient_matrix_UB_31      0.2610377000
_diffrn_orient_matrix_UB_32      0.0205412000
_diffrn_orient_matrix_UB_33      -0.0066192000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.515
_reflns_Friedel_fraction_full    0.781
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                1452
_reflns_number_total             1491
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1616P)²+0.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.1948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C008(H008), C009(H009), C00A(H00A), C00B(H00B),
 C00C(H00C), C00E(H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.5475(2) 0.86292(16) 0.36086(5) 0.0186(5) Uani 1 1 d . . . . .
O002 O 0.0984(7) 0.6646(5) 0.36487(14) 0.0187(8) Uani 1 1 d . . . . .
C003 C 0.2632(8) 0.6098(7) 0.4089(2) 0.0151(11) Uani 1 1 d . . . . .
C004 C 0.6283(9) 0.6348(6) 0.4613(2) 0.0175(11) Uani 1 1 d . . . . .
H004 H 0.772912 0.684201 0.463713 0.021 Uiso 1 1 calc R . . . .
C005 C 0.3757(9) 0.8034(7) 0.2933(2) 0.0156(10) Uani 1 1 d . . . . .
C006 C 0.3539(9) 0.4277(7) 0.5008(2) 0.0190(11) Uani 1 1 d . . . . .
H006 H 0.312570 0.341426 0.530479 0.023 Uiso 1 1 calc R . . . .
C007 C 0.4772(8) 0.6898(7) 0.4132(2) 0.0143(11) Uani 1 1 d . . . . .
C008 C 0.5661(9) 0.5072(7) 0.5059(2) 0.0191(11) Uani 1 1 d . . . . .
H008 H 0.666228 0.474884 0.539096 0.023 Uiso 1 1 calc R . . . .
C009 C 0.3011(10) 0.8062(7) 0.1771(2) 0.0227(12) Uani 1 1 d . . . . .
H009 H 0.343895 0.836806 0.134721 0.027 Uiso 1 1 calc R . . . .
C00A C 0.4417(9) 0.8451(7) 0.2294(2) 0.0203(12) Uani 1 1 d . . . . .
H00A H 0.581049 0.899497 0.222092 0.024 Uiso 1 1 calc R . . . .
C00B C 0.2041(9) 0.4765(7) 0.4520(2) 0.0182(11) Uani 1 1 d . . . . .
H00B H 0.064229 0.420575 0.447770 0.022 Uiso 1 1 calc R . . . .
C00C C 0.0964(10) 0.7214(7) 0.1880(2) 0.0220(12) Uani 1 1 d . . . . .
H00C H 0.001412 0.696311 0.152782 0.026 Uiso 1 1 calc R . . . .
C00D C 0.1717(8) 0.7135(7) 0.3029(2) 0.0174(11) Uani 1 1 d . . . . .
C00E C 0.0306(9) 0.6732(7) 0.2509(2) 0.0189(10) Uani 1 1 d . . . . .
H00E H -0.106212 0.614732 0.257832 0.023 Uiso 1 1 calc R . . . .


_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
S01 C005 1.768(5) . ?
S01 C007 1.756(5) . ?
O002 C003 1.385(6) . ?
O002 C00D 1.388(5) . ?
C003 C007 1.400(6) . ?
C003 C00B 1.394(7) . ?
C004 C007 1.389(7) . ?
C004 C008 1.387(7) . ?
C005 C00A 1.397(6) . ?
C005 C00D 1.395(7) . ?
C006 C008 1.390(7) . ?
C006 C00B 1.381(7) . ?
C009 C00A 1.382(7) . ?
C009 C00C 1.384(8) . ?
C00C C00E 1.391(7) . ?
C00D C00E 1.380(7) . ?

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
C007 S01 C005 98.3(2) . . ?
C003 O002 C00D 117.3(4) . . ?
O002 C003 C007 122.1(4) . . ?
O002 C003 C00B 117.3(4) . . ?
C00B C003 C007 120.5(4) . . ?
C008 C004 C007 120.8(5) . . ?
C00A C005 S01 120.7(4) . . ?
C00D C005 S01 120.5(4) . . ?
C00D C005 C00A 118.8(5) . . ?
C00B C006 C008 120.2(5) . . ?
C003 C007 S01 120.4(4) . . ?
C004 C007 S01 120.8(4) . . ?
C004 C007 C003 118.8(4) . . ?
C004 C008 C006 119.8(5) . . ?
C00A C009 C00C 119.6(4) . . ?
C009 C00A C005 120.4(5) . . ?
C006 C00B C003 119.8(5) . . ?
C009 C00C C00E 121.0(5) . . ?
O002 C00D C005 121.8(4) . . ?
C00E C00D O002 117.0(4) . . ?
C00E C00D C005 121.1(5) . . ?
C00D C00E C00C 118.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.007
_oxdiff_exptl_absorpt_empirical_full_min 0.500
