# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_ba2m4t2
_audit_block_doi                 10.5517/ccdc.csd.cc26r459
_database_code_depnum_ccdc_archive 'CCDC 2048020'
loop_
_audit_author_name
_audit_author_address
'Jun Miao'
;Jilin University
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_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         'C25 H25 B O2 S'
_chemical_formula_sum            'C25 H25 B O2 S'
_chemical_formula_weight         400.32
_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 0.0033 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'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.7785(12)
_cell_length_b                   14.866(2)
_cell_length_c                   10.1560(17)
_cell_angle_alpha                90
_cell_angle_beta                 110.932(5)
_cell_angle_gamma                90
_cell_volume                     1096.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.811
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3632
_reflns_number_total             4644
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.047
_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)+(0.0548P)²+0.6235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1481
_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. Rigid bond restraints
 C20, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C21, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c), C25(H25a,H25b,H25c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.0280(2) 0.20009(10) 0.14170(17) 0.0747(4) Uani 1 1 d . . . . .
O1 O 0.8359(5) 0.6868(3) 0.4134(5) 0.0782(12) Uani 1 1 d . . . . .
O2 O 0.9802(5) 0.5861(3) 0.3284(5) 0.0833(13) Uani 1 1 d . . . . .
C1 C -0.3038(8) 0.2968(5) 0.0490(7) 0.0892(19) Uani 1 1 d . . . . .
H1A H -0.345184 0.248446 -0.020863 0.134 Uiso 1 1 calc GR . . . .
H1B H -0.349333 0.354635 0.003680 0.134 Uiso 1 1 calc GR . . . .
H1C H -0.351618 0.286311 0.124810 0.134 Uiso 1 1 calc GR . . . .
C2 C -0.1000(7) 0.2983(4) 0.1085(5) 0.0572(12) Uani 1 1 d . . . . .
C3 C 0.0157(7) 0.3703(3) 0.1495(5) 0.0553(12) Uani 1 1 d . . . . .
H3 H -0.027689 0.430535 0.142156 0.066 Uiso 1 1 calc R . . . .
C4 C 0.2058(7) 0.3483(3) 0.2040(5) 0.0493(11) Uani 1 1 d . . . . .
C5 C 0.2322(8) 0.2580(3) 0.2052(6) 0.0672(15) Uani 1 1 d . . . . .
H5 H 0.349844 0.230165 0.237491 0.081 Uiso 1 1 calc R . . . .
C6 C 0.3596(6) 0.4152(3) 0.2459(5) 0.0450(10) Uani 1 1 d . . . . .
C7 C 0.3957(6) 0.4634(3) 0.1393(5) 0.0449(10) Uani 1 1 d . . . . .
C8 C 0.2861(7) 0.4526(3) -0.0068(5) 0.0566(12) Uani 1 1 d . . . . .
H8 H 0.183669 0.412916 -0.033393 0.068 Uiso 1 1 calc R . . . .
C9 C 0.3263(8) 0.4980(4) -0.1076(5) 0.0642(14) Uani 1 1 d . . . . .
H9 H 0.250550 0.490155 -0.203725 0.077 Uiso 1 1 calc R . . . .
C10 C 0.4770(8) 0.5564(4) -0.0734(5) 0.0623(14) Uani 1 1 d . . . . .
H10 H 0.503433 0.587125 -0.145946 0.075 Uiso 1 1 calc R . . . .
C11 C 0.5859(7) 0.5692(3) 0.0639(5) 0.0561(12) Uani 1 1 d . . . . .
H11 H 0.688407 0.608664 0.086029 0.067 Uiso 1 1 calc R . . . .
C12 C 0.5486(6) 0.5241(3) 0.1754(5) 0.0444(10) Uani 1 1 d . . . . .
C13 C 0.6594(6) 0.5394(3) 0.3175(4) 0.0431(10) Uani 1 1 d . . . . .
C14 C 0.6171(6) 0.4935(3) 0.4249(4) 0.0426(9) Uani 1 1 d . . . . .
C15 C 0.7191(7) 0.5091(3) 0.5709(5) 0.0542(12) Uani 1 1 d . . . . .
H15 H 0.816596 0.551646 0.596705 0.065 Uiso 1 1 calc R . . . .
C16 C 0.6801(8) 0.4644(4) 0.6739(5) 0.0598(13) Uani 1 1 d . . . . .
H16 H 0.749859 0.475909 0.770255 0.072 Uiso 1 1 calc R . . . .
C17 C 0.5360(7) 0.4012(4) 0.6369(5) 0.0630(14) Uani 1 1 d . . . . .
H17 H 0.510110 0.369894 0.709214 0.076 Uiso 1 1 calc R . . . .
C18 C 0.4334(7) 0.3841(3) 0.5003(5) 0.0539(12) Uani 1 1 d . . . . .
H18 H 0.336685 0.341189 0.478598 0.065 Uiso 1 1 calc R . . . .
C19 C 0.4684(6) 0.4294(3) 0.3886(5) 0.0442(10) Uani 1 1 d . . . . .
C20 C 0.9936(8) 0.7339(4) 0.3996(7) 0.0712(14) Uani 1 1 d . U . . .
C21 C 1.1152(7) 0.6574(4) 0.3920(6) 0.0675(13) Uani 1 1 d . U . . .
C22 C 1.2352(10) 0.6294(6) 0.5474(9) 0.114(3) Uani 1 1 d . U . . .
H22A H 1.163237 0.637366 0.608421 0.170 Uiso 1 1 calc GR . . . .
H22B H 1.345606 0.667174 0.581467 0.170 Uiso 1 1 calc GR . . . .
H22C H 1.271553 0.566143 0.548859 0.170 Uiso 1 1 calc GR . . . .
C23 C 1.0673(9) 0.8001(4) 0.5165(7) 0.0816(18) Uani 1 1 d . . . . .
H23A H 0.983314 0.851486 0.499577 0.122 Uiso 1 1 calc GR . . . .
H23B H 1.188695 0.820853 0.520653 0.122 Uiso 1 1 calc GR . . . .
H23C H 1.078310 0.771408 0.606017 0.122 Uiso 1 1 calc GR . . . .
C24 C 1.2334(8) 0.6667(4) 0.3017(7) 0.0780(17) Uani 1 1 d . . . . .
H24A H 1.301534 0.610674 0.305631 0.117 Uiso 1 1 calc GR . . . .
H24B H 1.320493 0.716378 0.337367 0.117 Uiso 1 1 calc GR . . . .
H24C H 1.154529 0.678985 0.203986 0.117 Uiso 1 1 calc GR . . . .
C25 C 0.9287(10) 0.7848(5) 0.2517(9) 0.117(3) Uani 1 1 d . U . . .
H25A H 0.906109 0.740813 0.175527 0.176 Uiso 1 1 calc GR . . . .
H25B H 1.025035 0.826808 0.249861 0.176 Uiso 1 1 calc GR . . . .
H25C H 0.815226 0.818222 0.238772 0.176 Uiso 1 1 calc GR . . . .
B1 B 0.8271(7) 0.6054(3) 0.3552(5) 0.0445(11) 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
S1 C2 1.731(6) . ?
S1 C5 1.717(6) . ?
O1 C20 1.462(6) . ?
O1 B1 1.336(6) . ?
O2 C21 1.469(7) . ?
O2 B1 1.345(6) . ?
C1 C2 1.481(7) . ?
C2 C3 1.365(7) . ?
C3 C4 1.420(7) . ?
C4 C5 1.357(7) . ?
C4 C6 1.496(6) . ?
C6 C7 1.407(6) . ?
C6 C19 1.409(6) . ?
C7 C8 1.432(6) . ?
C7 C12 1.433(6) . ?
C8 C9 1.353(7) . ?
C9 C10 1.399(8) . ?
C10 C11 1.361(7) . ?
C11 C12 1.432(6) . ?
C12 C13 1.410(6) . ?
C13 C14 1.421(6) . ?
C13 B1 1.567(7) . ?
C14 C15 1.428(6) . ?
C14 C19 1.441(6) . ?
C15 C16 1.361(7) . ?
C16 C17 1.407(8) . ?
C17 C18 1.354(7) . ?
C18 C19 1.427(6) . ?
C20 C21 1.499(8) . ?
C20 C23 1.489(8) . ?
C20 C25 1.595(9) . ?
C21 C22 1.575(9) . ?
C21 C24 1.519(8) . ?

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
C5 S1 C2 92.3(2) . . ?
B1 O1 C20 107.7(4) . . ?
B1 O2 C21 107.6(4) . . ?
C1 C2 S1 121.6(4) . . ?
C3 C2 S1 109.4(4) . . ?
C3 C2 C1 129.0(6) . . ?
C2 C3 C4 114.8(5) . . ?
C3 C4 C6 125.0(4) . . ?
C5 C4 C3 111.4(5) . . ?
C5 C4 C6 123.5(5) . . ?
C4 C5 S1 112.1(4) . . ?
C7 C6 C4 118.6(4) . . ?
C7 C6 C19 120.3(4) . . ?
C19 C6 C4 121.1(4) . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 C12 119.9(4) . . ?
C8 C7 C12 117.9(4) . . ?
C9 C8 C7 121.0(5) . . ?
C8 C9 C10 121.4(5) . . ?
C11 C10 C9 120.1(5) . . ?
C10 C11 C12 121.1(5) . . ?
C11 C12 C7 118.5(4) . . ?
C13 C12 C7 120.7(4) . . ?
C13 C12 C11 120.8(4) . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 B1 120.1(4) . . ?
C14 C13 B1 120.9(4) . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 C19 120.4(4) . . ?
C15 C14 C19 118.1(4) . . ?
C16 C15 C14 121.6(5) . . ?
C15 C16 C17 119.7(5) . . ?
C18 C17 C16 121.4(5) . . ?
C17 C18 C19 121.0(5) . . ?
C6 C19 C14 119.6(4) . . ?
C6 C19 C18 122.2(4) . . ?
C18 C19 C14 118.2(4) . . ?
O1 C20 C21 102.0(4) . . ?
O1 C20 C23 109.7(5) . . ?
O1 C20 C25 108.9(5) . . ?
C21 C20 C25 107.8(6) . . ?
C23 C20 C21 118.2(6) . . ?
C23 C20 C25 109.8(6) . . ?
O2 C21 C20 101.8(4) . . ?
O2 C21 C22 108.9(5) . . ?
O2 C21 C24 107.0(5) . . ?
C20 C21 C22 107.9(6) . . ?
C20 C21 C24 119.4(5) . . ?
C24 C21 C22 111.0(5) . . ?
O1 B1 O2 111.9(4) . . ?
O1 B1 C13 125.6(4) . . ?
O2 B1 C13 122.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc26r448
_database_code_depnum_ccdc_archive 'CCDC 2048019'
loop_
_audit_author_name
_audit_author_address
'Jun Miao'
;Jilin University
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_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         'C25 H25 B O2 S'
_chemical_formula_sum            'C25 H25 B O2 S'
_chemical_formula_weight         400.32
_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
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.8951(7)
_cell_length_b                   9.8379(4)
_cell_length_c                   13.0652(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2171.60(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48675
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.728
_diffrn_reflns_theta_min         2.859
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                4208
_reflns_number_total             4572
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.063
_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)+(0.0427P)²+0.5128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0905
_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:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c), C25(H25a,H25b,H25c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.51538(6) 0.98822(8) 0.63975(7) 0.0645(3) Uani 1 1 d . . . . .
O1 O 0.21278(11) 0.4398(2) 0.43200(14) 0.0433(4) Uani 1 1 d . . . . .
O2 O 0.31127(11) 0.4320(2) 0.31426(14) 0.0464(4) Uani 1 1 d . . . . .
C1 C 0.5908(3) 1.1608(4) 0.7809(3) 0.0832(12) Uani 1 1 d . . . . .
H1A H 0.642108 1.148906 0.747158 0.125 Uiso 1 1 calc GR . . . .
H1B H 0.598856 1.172067 0.854726 0.125 Uiso 1 1 calc GR . . . .
H1C H 0.564386 1.241529 0.753331 0.125 Uiso 1 1 calc GR . . . .
C2 C 0.54023(17) 1.0379(3) 0.7619(2) 0.0501(7) Uani 1 1 d . . . . .
C3 C 0.50879(18) 0.9522(3) 0.8299(2) 0.0551(7) Uani 1 1 d . . . . .
H3 H 0.515604 0.961395 0.901784 0.066 Uiso 1 1 calc R . . . .
C4 C 0.46442(18) 0.8466(3) 0.7846(2) 0.0494(6) Uani 1 1 d . . . . .
H4 H 0.438764 0.777824 0.823411 0.059 Uiso 1 1 calc R . . . .
C5 C 0.46153(15) 0.8516(3) 0.68159(19) 0.0385(5) Uani 1 1 d . . . . .
C6 C 0.41923(13) 0.7605(2) 0.60893(17) 0.0342(5) Uani 1 1 d . . . . .
C7 C 0.45294(13) 0.6350(2) 0.58102(18) 0.0336(5) Uani 1 1 d . . . . .
C8 C 0.52755(14) 0.5912(3) 0.6203(2) 0.0408(6) Uani 1 1 d . . . . .
H8 H 0.556195 0.649486 0.664967 0.049 Uiso 1 1 calc R . . . .
C9 C 0.55834(15) 0.4687(3) 0.5955(2) 0.0495(7) Uani 1 1 d . . . . .
H9 H 0.608349 0.442405 0.622137 0.059 Uiso 1 1 calc R . . . .
C10 C 0.51651(16) 0.3795(3) 0.5299(2) 0.0513(7) Uani 1 1 d . . . . .
H10 H 0.538051 0.292830 0.514072 0.062 Uiso 1 1 calc R . . . .
C11 C 0.44552(15) 0.4172(3) 0.4892(2) 0.0430(6) Uani 1 1 d . . . . .
H11 H 0.418651 0.356696 0.444473 0.052 Uiso 1 1 calc R . . . .
C12 C 0.41067(13) 0.5460(2) 0.51259(17) 0.0325(5) Uani 1 1 d . . . . .
C13 C 0.33535(13) 0.5829(2) 0.47429(18) 0.0314(4) Uani 1 1 d . . . . .
C14 C 0.30280(13) 0.7094(2) 0.50270(18) 0.0327(5) Uani 1 1 d . . . . .
C15 C 0.22789(15) 0.7541(3) 0.4645(2) 0.0443(6) Uani 1 1 d . . . . .
H15 H 0.199464 0.697524 0.418450 0.053 Uiso 1 1 calc R . . . .
C16 C 0.19646(17) 0.8755(3) 0.4925(3) 0.0537(7) Uani 1 1 d . . . . .
H16 H 0.146956 0.903083 0.464987 0.064 Uiso 1 1 calc R . . . .
C17 C 0.23616(18) 0.9608(3) 0.5617(3) 0.0571(8) Uani 1 1 d . . . . .
H17 H 0.212704 1.044234 0.582095 0.068 Uiso 1 1 calc R . . . .
C18 C 0.30786(17) 0.9245(3) 0.5994(2) 0.0487(7) Uani 1 1 d . . . . .
H18 H 0.334384 0.983835 0.645329 0.058 Uiso 1 1 calc R . . . .
C19 C 0.34455(14) 0.7983(2) 0.57142(18) 0.0346(5) Uani 1 1 d . . . . .
C20 C 0.25483(16) 0.3254(3) 0.2838(2) 0.0428(6) Uani 1 1 d . . . . .
C21 C 0.17939(14) 0.3657(3) 0.3443(2) 0.0412(6) Uani 1 1 d . . . . .
C22 C 0.1273(2) 0.4659(4) 0.2872(3) 0.0659(9) Uani 1 1 d . . . . .
H22A H 0.089745 0.507433 0.335075 0.099 Uiso 1 1 calc GR . . . .
H22B H 0.098154 0.418097 0.233290 0.099 Uiso 1 1 calc GR . . . .
H22C H 0.160371 0.536817 0.256507 0.099 Uiso 1 1 calc GR . . . .
C23 C 0.1310(2) 0.2478(4) 0.3850(3) 0.0670(9) Uani 1 1 d . . . . .
H23A H 0.164122 0.191360 0.429498 0.101 Uiso 1 1 calc GR . . . .
H23B H 0.111616 0.192946 0.327556 0.101 Uiso 1 1 calc GR . . . .
H23C H 0.085895 0.282804 0.424091 0.101 Uiso 1 1 calc GR . . . .
C24 C 0.2899(2) 0.1905(3) 0.3184(3) 0.0664(9) Uani 1 1 d . . . . .
H24A H 0.342826 0.179547 0.288717 0.100 Uiso 1 1 calc GR . . . .
H24B H 0.255821 0.115882 0.295559 0.100 Uiso 1 1 calc GR . . . .
H24C H 0.293774 0.189246 0.393247 0.100 Uiso 1 1 calc GR . . . .
C25 C 0.2458(2) 0.3304(4) 0.1684(2) 0.0603(8) Uani 1 1 d . . . . .
H25A H 0.233279 0.423447 0.147191 0.090 Uiso 1 1 calc GR . . . .
H25B H 0.202928 0.269354 0.147435 0.090 Uiso 1 1 calc GR . . . .
H25C H 0.295370 0.301486 0.136112 0.090 Uiso 1 1 calc GR . . . .
B1 B 0.28631(15) 0.4832(3) 0.4048(2) 0.0325(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
S1 C2 1.722(3) . ?
S1 C5 1.713(3) . ?
O1 C21 1.471(3) . ?
O1 B1 1.361(3) . ?
O2 C20 1.472(3) . ?
O2 B1 1.353(3) . ?
C1 C2 1.501(4) . ?
C2 C3 1.335(5) . ?
C3 C4 1.412(4) . ?
C4 C5 1.348(4) . ?
C5 C6 1.488(3) . ?
C6 C7 1.408(3) . ?
C6 C19 1.404(3) . ?
C7 C8 1.428(3) . ?
C7 C12 1.441(3) . ?
C8 C9 1.352(4) . ?
C9 C10 1.416(4) . ?
C10 C11 1.363(4) . ?
C11 C12 1.430(3) . ?
C12 C13 1.415(3) . ?
C13 C14 1.410(3) . ?
C13 B1 1.573(3) . ?
C14 C15 1.430(3) . ?
C14 C19 1.438(3) . ?
C15 C16 1.357(4) . ?
C16 C17 1.403(4) . ?
C17 C18 1.356(4) . ?
C18 C19 1.435(3) . ?
C20 C21 1.551(4) . ?
C20 C24 1.523(4) . ?
C20 C25 1.515(4) . ?
C21 C22 1.517(4) . ?
C21 C23 1.515(4) . ?

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
C5 S1 C2 93.22(14) . . ?
B1 O1 C21 107.6(2) . . ?
B1 O2 C20 107.44(19) . . ?
C1 C2 S1 121.4(3) . . ?
C3 C2 S1 109.9(2) . . ?
C3 C2 C1 128.7(3) . . ?
C2 C3 C4 113.4(3) . . ?
C5 C4 C3 114.3(3) . . ?
C4 C5 S1 109.2(2) . . ?
C4 C5 C6 129.2(2) . . ?
C6 C5 S1 121.60(19) . . ?
C7 C6 C5 119.9(2) . . ?
C19 C6 C5 119.7(2) . . ?
C19 C6 C7 120.4(2) . . ?
C6 C7 C8 121.9(2) . . ?
C6 C7 C12 119.5(2) . . ?
C8 C7 C12 118.6(2) . . ?
C9 C8 C7 121.4(2) . . ?
C8 C9 C10 120.4(2) . . ?
C11 C10 C9 120.4(3) . . ?
C10 C11 C12 121.3(2) . . ?
C11 C12 C7 117.8(2) . . ?
C13 C12 C7 120.6(2) . . ?
C13 C12 C11 121.5(2) . . ?
C12 C13 B1 121.2(2) . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 B1 119.8(2) . . ?
C13 C14 C15 121.7(2) . . ?
C13 C14 C19 120.6(2) . . ?
C15 C14 C19 117.7(2) . . ?
C16 C15 C14 121.5(2) . . ?
C15 C16 C17 120.8(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 121.4(2) . . ?
C6 C19 C14 119.8(2) . . ?
C6 C19 C18 121.9(2) . . ?
C18 C19 C14 118.2(2) . . ?
O2 C20 C21 102.26(19) . . ?
O2 C20 C24 106.7(2) . . ?
O2 C20 C25 108.2(2) . . ?
C24 C20 C21 113.0(3) . . ?
C25 C20 C21 114.6(2) . . ?
C25 C20 C24 111.3(3) . . ?
O1 C21 C20 102.04(18) . . ?
O1 C21 C22 106.5(2) . . ?
O1 C21 C23 108.3(2) . . ?
C22 C21 C20 113.1(3) . . ?
C23 C21 C20 115.3(2) . . ?
C23 C21 C22 110.9(3) . . ?
O1 B1 C13 121.7(2) . . ?
O2 B1 O1 113.4(2) . . ?
O2 B1 C13 124.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_audit_block_doi                 10.5517/ccdc.csd.cc26r437
_database_code_depnum_ccdc_archive 'CCDC 2048018'
loop_
_audit_author_name
_audit_author_address
'Jun Miao'
;Jilin University
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-25
_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         'C24 H23 B O2 S'
_chemical_formula_sum            'C24 H23 B O2 S'
_chemical_formula_weight         386.29
_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 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.8406(6)
_cell_length_b                   10.9093(5)
_cell_length_c                   12.4824(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2020.91(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.724
_diffrn_reflns_theta_min         2.745
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4083
_reflns_number_total             4275
_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       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.075
_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)+(0.0418P)²+0.8214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H2B, H2A}
{H4B, H4A}
{C1', S1}
{S1', C1}
2. Others
 Fixed Uiso: H2A(0.026) H2B(0.026) H4A(0.025) H4B(0.025) H7(0.027) H8(0.033)
 H9(0.031) H10(0.025) H14(0.023) H15(0.026) H16(0.027) H17(0.023) H21A(0.051)
 H21B(0.051) H21C(0.051) H22A(0.049) H22B(0.049) H22C(0.049) H23A(0.055)
 H23B(0.055) H23C(0.055) H24A(0.054) H24B(0.054) H24C(0.054) H1(0.038)
 H1'(0.028)
 Fixed X: H2A(0.030277) H2B(0.030277) H4A(0.160768) H4B(0.160768) H7(0.130739)
 H8(0.175721) H9(0.298474) H10(0.375514) H14(0.410822) H15(0.366302)
 H16(0.247544) H17(0.174044) H21A(0.564688) H21B(0.656188) H21C(0.643951)
 H22A(0.484259) H22B(0.588619) H22C(0.520954) H23A(0.684873) H23B(0.6851)
 H23C(0.621191) H24A(0.487709) H24B(0.555934) H24C(0.449879) H1(-0.095325) H1'(-
 0.005014)
 Fixed Y: H2A(0.753075) H2B(0.753075) H4A(0.528682) H4B(0.528682) H7(0.415454)
 H8(0.242384) H9(0.249392) H10(0.429885) H14(0.875985) H15(1.051174)
 H16(1.044487) H17(0.863505) H21A(0.843916) H21B(0.801961) H21C(0.783896)
 H22A(0.739142) H22B(0.737451) H22C(0.830106) H23A(0.570379) H23B(0.573081)
 H23C(0.478971) H24A(0.465103) H24B(0.50589) H24C(0.526311) H1(0.72707)
 H1'(0.562227)
 Fixed Z: H2A(0.608407) H2B(0.608407) H4A(0.816926) H4B(0.816926) H7(0.628703)
 H8(0.538244) H9(0.417972) H10(0.391071) H14(0.458897) H15(0.546064)
 H16(0.673229) H17(0.70741) H21A(0.352429) H21B(0.295349) H21C(0.421746)
 H22A(0.090964) H22B(0.123215) H22C(0.181592) H23A(0.396092) H23B(0.267906)
 H23C(0.330346) H24A(0.240615) H24B(0.14795) H24C(0.133131) H1(0.767334)
 H1'(0.915705)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.51346(11) 0.63115(18) 0.42332(14) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.41992(11) 0.68029(18) 0.28498(14) 0.0263(4) Uani 1 1 d . . . . .
C2 C 0.03890(16) 0.7054(2) 0.67129(19) 0.0215(5) Uani 1 1 d . . . . .
H2A H 0.030277 0.753075 0.608407 0.026 Uiso 0.613(3) 1 calc R . P A 1
H2B H 0.030277 0.753075 0.608407 0.026 Uiso 0.387(3) 1 calc R . P A 2
C3 C 0.11883(15) 0.6409(2) 0.69259(18) 0.0168(4) Uani 1 1 d . . . . .
C4 C 0.11323(16) 0.5775(2) 0.7891(2) 0.0210(5) Uani 1 1 d . . . . .
H4A H 0.160768 0.528682 0.816926 0.025 Uiso 0.613(3) 1 calc R . P A 1
H4B H 0.160768 0.528682 0.816926 0.025 Uiso 0.387(3) 1 calc R . P A 2
C5 C 0.19881(15) 0.6422(2) 0.62027(18) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.22559(15) 0.5349(2) 0.56623(17) 0.0167(4) Uani 1 1 d . . . . .
C7 C 0.18032(17) 0.4201(2) 0.5807(2) 0.0226(5) Uani 1 1 d . . . . .
H7 H 0.130739 0.415454 0.628703 0.027 Uiso 1 1 calc R . . . .
C8 C 0.20689(18) 0.3174(2) 0.5271(2) 0.0272(5) Uani 1 1 d . . . . .
H8 H 0.175721 0.242384 0.538244 0.033 Uiso 1 1 calc R . . . .
C9 C 0.28054(18) 0.3214(2) 0.4550(2) 0.0255(5) Uani 1 1 d . . . . .
H9 H 0.298474 0.249392 0.417972 0.031 Uiso 1 1 calc R . . . .
C10 C 0.32569(16) 0.4287(2) 0.43884(19) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.375514 0.429885 0.391071 0.025 Uiso 1 1 calc R . . . .
C11 C 0.29987(15) 0.5395(2) 0.49201(17) 0.0161(4) Uani 1 1 d . . . . .
C12 C 0.34567(15) 0.6503(2) 0.47224(18) 0.0171(4) Uani 1 1 d . . . . .
C13 C 0.31857(15) 0.7568(2) 0.52694(17) 0.0151(4) Uani 1 1 d . . . . .
C14 C 0.36243(16) 0.8721(2) 0.50860(19) 0.0192(5) Uani 1 1 d . . . . .
H14 H 0.410822 0.875985 0.458897 0.023 Uiso 1 1 calc R . . . .
C15 C 0.33654(16) 0.9759(2) 0.56050(19) 0.0216(5) Uani 1 1 d . . . . .
H15 H 0.366302 1.051174 0.546064 0.026 Uiso 1 1 calc R . . . .
C16 C 0.26494(17) 0.9720(2) 0.6364(2) 0.0225(5) Uani 1 1 d . . . . .
H16 H 0.247544 1.044487 0.673229 0.027 Uiso 1 1 calc R . . . .
C17 C 0.22148(16) 0.8647(2) 0.65632(18) 0.0188(5) Uani 1 1 d . . . . .
H17 H 0.174044 0.863505 0.707410 0.023 Uiso 1 1 calc R . . . .
C18 C 0.24518(15) 0.7532(2) 0.60241(17) 0.0157(4) Uani 1 1 d . . . . .
C19 C 0.50763(15) 0.6516(2) 0.23537(19) 0.0215(5) Uani 1 1 d . . . . .
C20 C 0.57314(15) 0.6561(2) 0.33308(19) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.61305(18) 0.7827(3) 0.3524(2) 0.0342(6) Uani 1 1 d . . . . .
H21A H 0.564688 0.843916 0.352429 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.656188 0.801961 0.295349 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.643951 0.783896 0.421746 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.52711(18) 0.7482(3) 0.1502(2) 0.0325(6) Uani 1 1 d . . . . .
H22A H 0.484259 0.739142 0.090964 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.588619 0.737451 0.123215 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.520954 0.830106 0.181592 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.64765(18) 0.5613(3) 0.3317(3) 0.0367(7) Uani 1 1 d . . . . .
H23A H 0.684873 0.570379 0.396092 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.685100 0.573081 0.267906 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.621191 0.478971 0.330346 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.4996(2) 0.5262(3) 0.1848(2) 0.0357(7) Uani 1 1 d . . . . .
H24A H 0.487709 0.465103 0.240615 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.555934 0.505890 0.147950 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.449879 0.526311 0.133131 0.054 Uiso 1 1 calc GR . . . .
B1 B 0.42729(17) 0.6533(2) 0.3916(2) 0.0177(5) Uani 1 1 d . . . . .
S1 S 0.01585(6) 0.59586(8) 0.85003(7) 0.0233(3) Uani 0.613(3) 1 d . . P A 1
C1 C -0.03701(9) 0.69149(12) 0.76311(11) 0.0313(4) Uani 0.613(3) 1 d . . P A 1
H1 H -0.095325 0.727070 0.767334 0.038 Uiso 0.613(3) 1 calc R . P A 1
C1' C 0.01585(6) 0.59586(8) 0.85003(7) 0.0233(3) Uani 0.387(3) 1 d . . P A 2
H1' H -0.005014 0.562227 0.915705 0.028 Uiso 0.387(3) 1 calc R . P A 2
S1' S -0.03701(9) 0.69149(12) 0.76311(11) 0.0313(4) Uani 0.387(3) 1 d . . 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
O1 C20 1.458(3) . ?
O1 B1 1.360(3) . ?
O2 C19 1.475(3) . ?
O2 B1 1.367(3) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.405(3) . ?
C2 C1 1.614(3) . ?
C2 S1' 1.614(3) . ?
C3 C4 1.391(3) . ?
C3 C5 1.491(3) . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C4 S1 1.645(2) . ?
C4 C1' 1.645(2) . ?
C5 C6 1.408(3) . ?
C5 C18 1.411(3) . ?
C6 C7 1.432(3) . ?
C6 C11 1.441(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.431(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.406(3) . ?
C12 B1 1.575(3) . ?
C13 C14 1.434(3) . ?
C13 C18 1.441(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.360(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.425(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.434(3) . ?
C19 C20 1.560(3) . ?
C19 C22 1.525(4) . ?
C19 C24 1.511(4) . ?
C20 C21 1.523(3) . ?
C20 C23 1.514(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S1 C1 1.6974(15) . ?
C1 H1 0.9500 . ?
C1' H1' 0.9500 . ?
C1' S1' 1.6974(15) . ?

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
B1 O1 C20 108.23(19) . . ?
B1 O2 C19 106.99(18) . . ?
C3 C2 H2A 123.0 . . ?
C3 C2 H2B 123.0 . . ?
C3 C2 C1 114.06(18) . . ?
C3 C2 S1' 114.06(18) . . ?
C1 C2 H2A 123.0 . . ?
S1' C2 H2B 123.0 . . ?
C2 C3 C5 123.6(2) . . ?
C4 C3 C2 111.3(2) . . ?
C4 C3 C5 125.2(2) . . ?
C3 C4 H4A 123.5 . . ?
C3 C4 H4B 123.5 . . ?
C3 C4 S1 113.10(19) . . ?
C3 C4 C1' 113.10(19) . . ?
S1 C4 H4A 123.5 . . ?
C1' C4 H4B 123.5 . . ?
C6 C5 C3 120.48(19) . . ?
C6 C5 C18 120.0(2) . . ?
C18 C5 C3 119.4(2) . . ?
C5 C6 C7 122.3(2) . . ?
C5 C6 C11 119.7(2) . . ?
C7 C6 C11 118.1(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.3(2) . . ?
C12 C11 C6 120.8(2) . . ?
C12 C11 C10 121.0(2) . . ?
C11 C12 B1 120.0(2) . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 B1 120.9(2) . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 C18 120.7(2) . . ?
C14 C13 C18 118.1(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(2) . . ?
C18 C17 H17 119.0 . . ?
C5 C18 C13 119.71(19) . . ?
C5 C18 C17 122.3(2) . . ?
C17 C18 C13 118.0(2) . . ?
O2 C19 C20 102.42(18) . . ?
O2 C19 C22 108.3(2) . . ?
O2 C19 C24 107.30(19) . . ?
C22 C19 C20 113.9(2) . . ?
C24 C19 C20 113.8(2) . . ?
C24 C19 C22 110.5(2) . . ?
O1 C20 C19 102.68(17) . . ?
O1 C20 C21 106.4(2) . . ?
O1 C20 C23 109.0(2) . . ?
C21 C20 C19 113.2(2) . . ?
C23 C20 C19 115.2(2) . . ?
C23 C20 C21 109.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 B1 O2 113.4(2) . . ?
O1 B1 C12 122.2(2) . . ?
O2 B1 C12 124.4(2) . . ?
C4 S1 C1 100.66(11) . . ?
C2 C1 S1 100.91(11) . . ?
C2 C1 H1 129.5 . . ?
S1 C1 H1 129.5 . . ?
C4 C1' H1' 129.7 . . ?
C4 C1' S1' 100.66(11) . . ?
S1' C1' H1' 129.7 . . ?
C2 S1' C1' 100.91(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C19 C20 O1 24.4(2) . . . . ?
O2 C19 C20 C21 -90.0(2) . . . . ?
O2 C19 C20 C23 142.6(2) . . . . ?
C2 C3 C4 S1 0.0(3) . . . . ?
C2 C3 C4 C1' 0.0(3) . . . . ?
C2 C3 C5 C6 -113.3(3) . . . . ?
C2 C3 C5 C18 63.8(3) . . . . ?
C3 C2 C1 S1 -1.2(2) . . . . ?
C3 C2 S1' C1' -1.2(2) . . . . ?
C3 C4 S1 C1 -0.7(2) . . . . ?
C3 C4 C1' S1' -0.7(2) . . . . ?
C3 C5 C6 C7 -2.4(3) . . . . ?
C3 C5 C6 C11 176.5(2) . . . . ?
C3 C5 C18 C13 -175.7(2) . . . . ?
C3 C5 C18 C17 3.7(3) . . . . ?
C4 C3 C5 C6 67.1(3) . . . . ?
C4 C3 C5 C18 -115.8(3) . . . . ?
C4 S1 C1 C2 1.06(15) . . . . ?
C4 C1' S1' C2 1.06(15) . . . . ?
C5 C3 C4 S1 179.65(18) . . . . ?
C5 C3 C4 C1' 179.65(18) . . . . ?
C5 C6 C7 C8 179.6(2) . . . . ?
C5 C6 C11 C10 179.7(2) . . . . ?
C5 C6 C11 C12 -0.5(3) . . . . ?
C6 C5 C18 C13 1.4(3) . . . . ?
C6 C5 C18 C17 -179.2(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C6 C11 C12 C13 0.7(3) . . . . ?
C6 C11 C12 B1 179.5(2) . . . . ?
C7 C6 C11 C10 -1.5(3) . . . . ?
C7 C6 C11 C12 178.4(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C6 1.6(3) . . . . ?
C9 C10 C11 C12 -178.3(2) . . . . ?
C10 C11 C12 C13 -179.5(2) . . . . ?
C10 C11 C12 B1 -0.7(3) . . . . ?
C11 C6 C7 C8 0.7(4) . . . . ?
C11 C12 C13 C14 -179.3(2) . . . . ?
C11 C12 C13 C18 0.1(3) . . . . ?
C11 C12 B1 O1 -88.7(3) . . . . ?
C11 C12 B1 O2 92.7(3) . . . . ?
C12 C13 C14 C15 179.6(2) . . . . ?
C12 C13 C18 C5 -1.2(3) . . . . ?
C12 C13 C18 C17 179.4(2) . . . . ?
C13 C12 B1 O1 90.0(3) . . . . ?
C13 C12 B1 O2 -88.5(3) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C13 C18 C5 178.2(2) . . . . ?
C14 C13 C18 C17 -1.2(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C5 -178.2(2) . . . . ?
C16 C17 C18 C13 1.3(3) . . . . ?
C18 C5 C6 C7 -179.4(2) . . . . ?
C18 C5 C6 C11 -0.6(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C19 O2 B1 O1 11.2(3) . . . . ?
C19 O2 B1 C12 -170.1(2) . . . . ?
C20 O1 B1 O2 5.8(3) . . . . ?
C20 O1 B1 C12 -173.0(2) . . . . ?
C22 C19 C20 O1 141.0(2) . . . . ?
C22 C19 C20 C21 26.7(3) . . . . ?
C22 C19 C20 C23 -100.7(3) . . . . ?
C24 C19 C20 O1 -91.1(2) . . . . ?
C24 C19 C20 C21 154.6(2) . . . . ?
C24 C19 C20 C23 27.2(3) . . . . ?
B1 O1 C20 C19 -18.9(2) . . . . ?
B1 O1 C20 C21 100.2(2) . . . . ?
B1 O1 C20 C23 -141.5(2) . . . . ?
B1 O2 C19 C20 -21.9(2) . . . . ?
B1 O2 C19 C22 -142.5(2) . . . . ?
B1 O2 C19 C24 98.2(2) . . . . ?
B1 C12 C13 C14 2.0(3) . . . . ?
B1 C12 C13 C18 -178.6(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C3 C5 -178.82(18) . . . . ?
S1' C2 C3 C4 0.8(3) . . . . ?
S1' C2 C3 C5 -178.82(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/ccdc.csd.cc26r426
_database_code_depnum_ccdc_archive 'CCDC 2048017'
loop_
_audit_author_name
_audit_author_address
'Jun Miao'
;Jilin University
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_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         'C24 H23 B O2 S'
_chemical_formula_sum            'C24 H23 B O2 S'
_chemical_formula_weight         386.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8058(13)
_cell_length_b                   13.2428(14)
_cell_length_c                   28.753(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.514(4)
_cell_angle_gamma                90
_cell_volume                     4113.0(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            116356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.740
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6718
_reflns_number_total             8733
_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       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8733
_refine_ls_number_restraints     1302
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.041
_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)+(0.0619P)²+6.3352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H1B, H1A}
{H2B, H2A}
{H25A, H25}
{H26A, H26}
{C3', S1}
{C27, S2'}
{S2, C27'}
{C3, S1'}
2. Others
 Fixed Uiso: H1A(0.058) H1B(0.058) H2A(0.048) H2B(0.048) H7(0.032) H8(0.037)
 H9(0.038) H10(0.034) H14(0.041) H15(0.049) H16(0.049) H17(0.041) H21A(0.072)
 H21B(0.072) H21C(0.072) H22A(0.072) H22B(0.072) H22C(0.072) H23A(0.069)
 H23B(0.069) H23C(0.069) H24A(0.079) H24B(0.079) H24C(0.079) H25(0.046)
 H25A(0.046) H26(0.048) H26A(0.048) H31(0.034) H32(0.039) H33(0.043) H34(0.039)
 H38(0.032) H39(0.036) H40(0.035) H41(0.032) H45A(0.073) H45B(0.073)
 H45C(0.073) H45D(0.073) H45E(0.073) H45F(0.073) H46A(0.08) H46B(0.08)
 H46C(0.08) H46D(0.08) H46E(0.08) H46F(0.08) H47A(0.057) H47B(0.057)
 H47C(0.057) H47D(0.057) H47E(0.057) H47F(0.057) H48A(0.095) H48B(0.095)
 H48C(0.095) H48D(0.095) H48E(0.095) H48F(0.095) H27(0.07) H3(0.049)
 H27'(0.034) H3'(0.062)
 Fixed X: H1A(0.658182) H1B(0.658182) H2A(0.5983) H2B(0.5983) H7(0.843141)
 H8(1.026473) H9(1.037113) H10(0.862595) H14(0.40316) H15(0.219071)
 H16(0.210586) H17(0.388873) H21A(0.466823) H21B(0.504179) H21C(0.558545)
 H22A(0.481457) H22B(0.515025) H22C(0.425086) H23A(0.766381) H23B(0.721317)
 H23C(0.820759) H24A(0.78737) H24B(0.737814) H24C(0.69298) H25(0.94719)
 H25A(0.94719) H26(0.830935) H26A(0.830935) H31(1.071149) H32(1.23825)
 H33(1.233037) H34(1.05877) H38(0.616982) H39(0.446905) H40(0.461012)
 H41(0.644008) H45A(1.007335) H45B(0.919399) H45C(0.893421) H45D(0.993952)
 H45E(0.929748) H45F(0.846333) H46A(1.045311) H46B(1.046735) H46C(1.060809)
 H46D(0.978781) H46E(1.051673) H46F(1.090586) H47A(0.72408) H47B(0.834545)
 H47C(0.840671) H47D(0.741578) H47E(0.818385) H47F(0.889151) H48A(0.668669)
 H48B(0.694864) H48C(0.654293) H48D(0.74284) H48E(0.679497) H48F(0.626553)
 H27(0.787843) H3(0.546241) H27'(0.986927) H3'(0.680786)
 Fixed Y: H1A(0.737534) H1B(0.737534) H2A(0.861695) H2B(0.861695) H7(0.648193)
 H8(0.614838) H9(0.488066) H10(0.399956) H14(0.344976) H15(0.388465)
 H16(0.518678) H17(0.600343) H21A(0.348107) H21B(0.288658) H21C(0.39915)
 H22A(0.084887) H22B(0.109043) H22C(0.182857) H23A(0.327768) H23B(0.212881)
 H23C(0.245171) H24A(0.172754) H24B(0.091046) H24C(0.086752) H25(0.830189)
 H25A(0.830189) H26(0.708282) H26A(0.708282) H31(0.525971) H32(0.426915)
 H33(0.325766) H34(0.31935) H38(0.420787) H39(0.512505) H40(0.628048)
 H41(0.646676) H45A(0.137474) H45B(0.098566) H45C(0.064297) H45D(0.095102)
 H45E(0.099414) H45F(0.090872) H46A(0.381775) H46B(0.268554) H46C(0.288945)
 H46D(0.374464) H46E(0.277652) H46F(0.327788) H47A(0.324625) H47B(0.268295)
 H47C(0.387716) H47D(0.36465) H47E(0.265568) H47F(0.363916) H48A(0.14199)
 H48B(0.1512) H48C(0.248748) H48D(0.13921) H48E(0.149473) H48F(0.212535)
 H27(0.548433) H3(0.791266) H27'(0.760437) H3'(0.54483)
 Fixed Z: H1A(1.053897) H1B(1.053897) H2A(0.99906) H2B(0.99906) H7(0.923701)
 H8(0.888295) H9(0.830507) H10(0.807987) H14(0.819208) H15(0.851916)
 H16(0.907708) H17(0.932073) H21A(0.714146) H21B(0.668136) H21C(0.678209)
 H22A(0.756373) H22B(0.703649) H22C(0.731047) H23A(0.668195) H23B(0.664383)
 H23C(0.703854) H24A(0.77356) H24B(0.736529) H24C(0.789096) H25(0.755577)
 H25A(0.755577) H26(0.797607) H26A(0.797607) H31(0.701101) H32(0.683309)
 H33(0.615814) H34(0.568815) H38(0.537877) H39(0.558939) H40(0.62175)
 H41(0.663376) H45A(0.486821) H45B(0.444895) H45C(0.497111) H45D(0.495751)
 H45E(0.444992) H45F(0.489993) H46A(0.446242) H46B(0.426807) H46C(0.481552)
 H46D(0.44305) H46E(0.424807) H46F(0.47368) H47A(0.41428) H47B(0.388871)
 H47C(0.397136) H47D(0.401637) H47E(0.388882) H47F(0.408003) H48A(0.496102)
 H48B(0.441745) H48C(0.470445) H48D(0.493828) H48E(0.443106) H48F(0.485693)
 H27(0.752214) H3(0.913607) H27'(0.662549) H3'(1.013058)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.57505(18) 0.25192(13) 0.79386(6) 0.0337(4) Uani 1 1 d . . . . .
O2 O 0.68591(17) 0.36543(13) 0.75238(6) 0.0322(4) Uani 1 1 d . . . . .
C1 C 0.6427(3) 0.7226(3) 1.02195(11) 0.0486(7) Uani 1 1 d . U . . .
H1A H 0.658182 0.737534 1.053897 0.058 Uiso 0.787(2) 1 calc R . P A 1
H1B H 0.658182 0.737534 1.053897 0.058 Uiso 0.213(2) 1 calc R . P A 2
C2 C 0.6065(3) 0.7927(2) 0.99068(10) 0.0397(6) Uani 1 1 d . U . . .
H2A H 0.598300 0.861695 0.999060 0.048 Uiso 0.787(2) 1 calc R . P A 1
H2B H 0.598300 0.861695 0.999060 0.048 Uiso 0.213(2) 1 calc R . P A 2
C4 C 0.6177(2) 0.64499(19) 0.94514(8) 0.0285(5) Uani 1 1 d . U . . .
C5 C 0.6200(2) 0.57101(18) 0.90642(8) 0.0261(5) Uani 1 1 d . U . . .
C6 C 0.7338(2) 0.54751(17) 0.88615(8) 0.0241(5) Uani 1 1 d . U . . .
C7 C 0.8453(2) 0.59878(18) 0.89978(8) 0.0270(5) Uani 1 1 d . U . . .
H7 H 0.843141 0.648193 0.923701 0.032 Uiso 1 1 calc R . . . .
C8 C 0.9541(2) 0.57834(19) 0.87928(9) 0.0310(5) Uani 1 1 d . U . . .
H8 H 1.026473 0.614838 0.888295 0.037 Uiso 1 1 calc R . . . .
C9 C 0.9604(2) 0.50272(19) 0.84441(9) 0.0320(5) Uani 1 1 d . U . . .
H9 H 1.037113 0.488066 0.830507 0.038 Uiso 1 1 calc R . . . .
C10 C 0.8566(2) 0.45126(18) 0.83091(9) 0.0287(5) Uani 1 1 d . U . . .
H10 H 0.862595 0.399956 0.807987 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7382(2) 0.47216(17) 0.85025(8) 0.0234(5) Uani 1 1 d . U . . .
C12 C 0.6292(2) 0.42087(17) 0.83520(8) 0.0250(5) Uani 1 1 d . U . . .
C13 C 0.5162(2) 0.44524(18) 0.85592(8) 0.0270(5) Uani 1 1 d . U . . .
C14 C 0.4022(2) 0.3965(2) 0.84217(10) 0.0341(6) Uani 1 1 d . U . . .
H14 H 0.403160 0.344976 0.819208 0.041 Uiso 1 1 calc R . . . .
C15 C 0.2928(3) 0.4227(2) 0.86132(11) 0.0409(6) Uani 1 1 d . U . . .
H15 H 0.219071 0.388465 0.851916 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2877(3) 0.5002(2) 0.89506(10) 0.0406(6) Uani 1 1 d . U . . .
H16 H 0.210586 0.518678 0.907708 0.049 Uiso 1 1 calc R . . . .
C17 C 0.3932(2) 0.5484(2) 0.90939(9) 0.0343(6) Uani 1 1 d . U . . .
H17 H 0.388873 0.600343 0.932073 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5107(2) 0.52211(19) 0.89090(8) 0.0280(5) Uani 1 1 d . U . . .
C19 C 0.6081(3) 0.19984(19) 0.75085(9) 0.0318(6) Uani 1 1 d . U . . .
C20 C 0.6436(3) 0.28913(19) 0.71864(9) 0.0314(6) Uani 1 1 d . U . . .
C21 C 0.5335(3) 0.3354(2) 0.69246(10) 0.0478(8) Uani 1 1 d . U . . .
H21A H 0.466823 0.348107 0.714146 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.504179 0.288658 0.668136 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.558545 0.399150 0.678209 0.072 Uiso 1 1 calc GR . . . .
C22 C 0.4977(3) 0.1388(2) 0.73400(11) 0.0479(8) Uani 1 1 d . U . . .
H22A H 0.481457 0.084887 0.756373 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.515025 0.109043 0.703649 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.425086 0.182857 0.731047 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.7471(3) 0.2668(2) 0.68589(10) 0.0458(7) Uani 1 1 d . U . . .
H23A H 0.766381 0.327768 0.668195 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.721317 0.212881 0.664383 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.820759 0.245171 0.703854 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.7161(3) 0.1316(2) 0.76364(12) 0.0528(8) Uani 1 1 d . U . . .
H24A H 0.787370 0.172754 0.773560 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.737814 0.091046 0.736529 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.692980 0.086752 0.789096 0.079 Uiso 1 1 calc GR . . . .
B1 B 0.6316(3) 0.3441(2) 0.79340(10) 0.0266(6) Uani 1 1 d . . . . .
O3 O 0.8564(3) 0.24528(15) 0.53197(7) 0.0579(7) Uani 1 1 d . . . . .
O4 O 0.8357(2) 0.38517(14) 0.48866(7) 0.0490(6) Uani 1 1 d . . . . .
C25 C 0.9195(3) 0.7677(2) 0.74278(10) 0.0381(6) Uani 1 1 d . U . . .
H25 H 0.947190 0.830189 0.755577 0.046 Uiso 0.787(2) 1 calc R . P A 1
H25A H 0.947190 0.830189 0.755577 0.046 Uiso 0.213(2) 1 calc R . P A 2
C26 C 0.8554(3) 0.6983(2) 0.76645(9) 0.0401(6) Uani 1 1 d . U . . .
H26 H 0.830935 0.708282 0.797607 0.048 Uiso 0.787(2) 1 calc R . P A 1
H26A H 0.830935 0.708282 0.797607 0.048 Uiso 0.213(2) 1 calc R . P A 2
C28 C 0.8670(2) 0.61987(18) 0.69422(8) 0.0259(5) Uani 1 1 d . U . . .
C29 C 0.8564(2) 0.54692(17) 0.65502(8) 0.0236(5) Uani 1 1 d . U . . .
C30 C 0.9573(2) 0.48496(17) 0.64526(8) 0.0233(5) Uani 1 1 d . U . . .
C31 C 1.0672(2) 0.48467(18) 0.67409(9) 0.0285(5) Uani 1 1 d . U . . .
H31 H 1.071149 0.525971 0.701101 0.034 Uiso 1 1 calc R . . . .
C32 C 1.1664(2) 0.42633(19) 0.66356(10) 0.0327(6) Uani 1 1 d . U . . .
H32 H 1.238250 0.426915 0.683309 0.039 Uiso 1 1 calc R . . . .
C33 C 1.1627(2) 0.3650(2) 0.62339(10) 0.0359(6) Uani 1 1 d . U . . .
H33 H 1.233037 0.325766 0.615814 0.043 Uiso 1 1 calc R . . . .
C34 C 1.0595(2) 0.36159(19) 0.59552(9) 0.0327(5) Uani 1 1 d . U . . .
H34 H 1.058770 0.319350 0.568815 0.039 Uiso 1 1 calc R . . . .
C35 C 0.9516(2) 0.41987(17) 0.60522(8) 0.0244(5) Uani 1 1 d . U . . .
C36 C 0.8430(2) 0.41423(17) 0.57705(8) 0.0244(5) Uani 1 1 d . U . . .
C37 C 0.7393(2) 0.47249(17) 0.58901(8) 0.0230(5) Uani 1 1 d . U . . .
C38 C 0.6237(2) 0.46519(18) 0.56377(8) 0.0263(5) Uani 1 1 d . U . . .
H38 H 0.616982 0.420787 0.537877 0.032 Uiso 1 1 calc R . . . .
C39 C 0.5230(2) 0.52022(19) 0.57588(9) 0.0301(5) Uani 1 1 d . U . . .
H39 H 0.446905 0.512505 0.558939 0.036 Uiso 1 1 calc R . . . .
C40 C 0.5312(2) 0.58915(19) 0.61376(9) 0.0295(5) Uani 1 1 d . U . . .
H40 H 0.461012 0.628048 0.621750 0.035 Uiso 1 1 calc R . . . .
C41 C 0.6393(2) 0.59945(18) 0.63852(8) 0.0269(5) Uani 1 1 d . U . . .
H41 H 0.644008 0.646676 0.663376 0.032 Uiso 1 1 calc R . . . .
C42 C 0.7460(2) 0.54074(17) 0.62801(8) 0.0230(5) Uani 1 1 d . U . . .
C43 C 0.8787(3) 0.3061(2) 0.45664(10) 0.0264(7) Uani 0.794(6) 1 d . U P B 1
C44 C 0.8402(4) 0.2096(2) 0.48347(11) 0.0319(8) Uani 0.794(6) 1 d . U P B 1
C43' C 0.8019(15) 0.2854(11) 0.4593(5) 0.0371(19) Uani 0.206(6) 1 d . U P B 2
C44' C 0.9167(16) 0.2327(11) 0.4806(5) 0.0375(18) Uani 0.206(6) 1 d . U P B 2
C45 C 0.9221(3) 0.1197(2) 0.47757(11) 0.0483(7) Uani 1 1 d . U . . .
H45A H 1.007335 0.137474 0.486821 0.073 Uiso 0.794(6) 1 calc GR . P B 1
H45B H 0.919399 0.098566 0.444895 0.073 Uiso 0.794(6) 1 calc GR . P B 1
H45C H 0.893421 0.064297 0.497111 0.073 Uiso 0.794(6) 1 calc GR . P B 1
H45D H 0.993952 0.095102 0.495751 0.073 Uiso 0.206(6) 1 calc GR . P B 2
H45E H 0.929748 0.099414 0.444992 0.073 Uiso 0.206(6) 1 calc GR . P B 2
H45F H 0.846333 0.090872 0.489993 0.073 Uiso 0.206(6) 1 calc GR . P B 2
C46 C 1.0209(3) 0.3119(3) 0.45242(12) 0.0536(8) Uani 1 1 d . U . . .
H46A H 1.045311 0.381775 0.446242 0.080 Uiso 0.794(6) 1 calc GR . P B 1
H46B H 1.046735 0.268554 0.426807 0.080 Uiso 0.794(6) 1 calc GR . P B 1
H46C H 1.060809 0.288945 0.481552 0.080 Uiso 0.794(6) 1 calc GR . P B 1
H46D H 0.978781 0.374464 0.443050 0.080 Uiso 0.206(6) 1 calc GR . P B 2
H46E H 1.051673 0.277652 0.424807 0.080 Uiso 0.206(6) 1 calc GR . P B 2
H46F H 1.090586 0.327788 0.473680 0.080 Uiso 0.206(6) 1 calc GR . P B 2
C47 C 0.8138(3) 0.3232(2) 0.41015(9) 0.0380(6) Uani 1 1 d . U . . .
H47A H 0.724080 0.324625 0.414280 0.057 Uiso 0.794(6) 1 calc GR . P B 1
H47B H 0.834545 0.268295 0.388871 0.057 Uiso 0.794(6) 1 calc GR . P B 1
H47C H 0.840671 0.387716 0.397136 0.057 Uiso 0.794(6) 1 calc GR . P B 1
H47D H 0.741578 0.364650 0.401637 0.057 Uiso 0.206(6) 1 calc GR . P B 2
H47E H 0.818385 0.265568 0.388882 0.057 Uiso 0.206(6) 1 calc GR . P B 2
H47F H 0.889151 0.363916 0.408003 0.057 Uiso 0.206(6) 1 calc GR . P B 2
C48 C 0.7017(3) 0.1857(3) 0.47187(13) 0.0633(9) Uani 1 1 d . U . . .
H48A H 0.668669 0.141990 0.496102 0.095 Uiso 0.794(6) 1 calc GR . P B 1
H48B H 0.694864 0.151200 0.441745 0.095 Uiso 0.794(6) 1 calc GR . P B 1
H48C H 0.654293 0.248748 0.470445 0.095 Uiso 0.794(6) 1 calc GR . P B 1
H48D H 0.742840 0.139210 0.493828 0.095 Uiso 0.206(6) 1 calc GR . P B 2
H48E H 0.679497 0.149473 0.443106 0.095 Uiso 0.206(6) 1 calc GR . P B 2
H48F H 0.626553 0.212535 0.485693 0.095 Uiso 0.206(6) 1 calc GR . P B 2
B2 B 0.8423(2) 0.3466(2) 0.53174(9) 0.0246(5) Uani 1 1 d . . . . .
S1 S 0.65788(11) 0.60812(8) 0.99987(3) 0.0515(3) Uani 0.787(2) 1 d . . P A 1
C27 C 0.8269(2) 0.60696(17) 0.74035(8) 0.0586(6) Uani 0.787(2) 1 d . U P A 1
H27 H 0.787843 0.548433 0.752214 0.070 Uiso 0.787(2) 1 calc R . P A 1
S2 S 0.94494(7) 0.73070(5) 0.68773(3) 0.0280(2) Uani 0.787(2) 1 d . . P A 1
C3 C 0.57832(19) 0.75565(12) 0.93995(6) 0.0411(5) Uani 0.787(2) 1 d . U P A 1
H3 H 0.546241 0.791266 0.913607 0.049 Uiso 0.787(2) 1 calc R . P A 1
S1' S 0.57832(19) 0.75565(12) 0.93995(6) 0.0411(5) Uani 0.213(2) 1 d . . P A 2
C27' C 0.94494(7) 0.73070(5) 0.68773(3) 0.0280(2) Uani 0.213(2) 1 d . U P A 2
H27' H 0.986927 0.760437 0.662549 0.034 Uiso 0.213(2) 1 calc R . P A 2
S2' S 0.8269(2) 0.60696(17) 0.74035(8) 0.0586(6) Uani 0.213(2) 1 d . . P A 2
C3' C 0.65788(11) 0.60812(8) 0.99987(3) 0.0515(3) Uani 0.213(2) 1 d . U P A 2
H3' H 0.680786 0.544830 1.013058 0.062 Uiso 0.213(2) 1 calc R . 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
O1 C19 1.468(3) . ?
O1 B1 1.365(3) . ?
O2 C20 1.466(3) . ?
O2 B1 1.361(3) . ?
C1 C2 1.343(4) . ?
C1 S1 1.654(3) . ?
C1 C3' 1.654(3) . ?
C2 C3 1.561(3) . ?
C2 S1' 1.561(3) . ?
C4 C5 1.484(3) . ?
C4 S1 1.693(3) . ?
C4 C3 1.532(3) . ?
C4 S1' 1.532(3) . ?
C4 C3' 1.693(3) . ?
C5 C6 1.409(3) . ?
C5 C18 1.410(3) . ?
C6 C7 1.428(3) . ?
C6 C11 1.437(3) . ?
C7 C8 1.356(4) . ?
C8 C9 1.420(4) . ?
C9 C10 1.360(4) . ?
C10 C11 1.435(3) . ?
C11 C12 1.417(3) . ?
C12 C13 1.411(3) . ?
C12 B1 1.575(4) . ?
C13 C14 1.437(3) . ?
C13 C18 1.433(4) . ?
C14 C15 1.362(4) . ?
C15 C16 1.414(4) . ?
C16 C17 1.361(4) . ?
C17 C18 1.432(4) . ?
C19 C20 1.556(3) . ?
C19 C22 1.510(4) . ?
C19 C24 1.513(4) . ?
C20 C21 1.520(4) . ?
C20 C23 1.510(4) . ?
O3 C44 1.478(4) . ?
O3 C44' 1.639(14) . ?
O3 B2 1.350(3) . ?
O4 C43 1.477(3) . ?
O4 C43' 1.605(14) . ?
O4 B2 1.340(3) . ?
C25 C26 1.346(4) . ?
C25 S2 1.687(3) . ?
C25 C27' 1.687(3) . ?
C26 C27 1.453(3) . ?
C26 S2' 1.453(3) . ?
C28 C29 1.487(3) . ?
C28 C27 1.417(3) . ?
C28 S2 1.705(2) . ?
C28 C27' 1.705(2) . ?
C28 S2' 1.417(3) . ?
C29 C30 1.399(3) . ?
C29 C42 1.408(3) . ?
C30 C31 1.430(3) . ?
C30 C35 1.438(3) . ?
C31 C32 1.361(4) . ?
C32 C33 1.412(4) . ?
C33 C34 1.357(4) . ?
C34 C35 1.432(3) . ?
C35 C36 1.410(3) . ?
C36 C37 1.411(3) . ?
C36 B2 1.581(3) . ?
C37 C38 1.431(3) . ?
C37 C42 1.440(3) . ?
C38 C39 1.363(3) . ?
C39 C40 1.422(4) . ?
C40 C41 1.358(4) . ?
C41 C42 1.430(3) . ?
C43 C44 1.555(5) . ?
C43 C46 1.547(5) . ?
C43 C47 1.510(4) . ?
C44 C45 1.496(4) . ?
C44 C48 1.557(5) . ?
C43' C44' 1.54(2) . ?
C43' C47 1.508(14) . ?
C43' C48 1.752(16) . ?
C44' C45 1.500(15) . ?
C44' C46 1.753(17) . ?

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
B1 O1 C19 107.0(2) . . ?
B1 O2 C20 107.23(19) . . ?
C2 C1 S1 114.0(2) . . ?
C2 C1 C3' 114.0(2) . . ?
C1 C2 C3 117.1(2) . . ?
C1 C2 S1' 117.1(2) . . ?
C5 C4 S1 119.85(18) . . ?
C5 C4 C3 124.7(2) . . ?
C5 C4 S1' 124.7(2) . . ?
C5 C4 C3' 119.85(18) . . ?
C3 C4 S1 115.47(17) . . ?
S1' C4 C3' 115.47(17) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 C18 120.1(2) . . ?
C18 C5 C4 120.7(2) . . ?
C5 C6 C7 121.3(2) . . ?
C5 C6 C11 119.7(2) . . ?
C7 C6 C11 118.9(2) . . ?
C8 C7 C6 121.3(2) . . ?
C7 C8 C9 120.4(2) . . ?
C10 C9 C8 120.0(2) . . ?
C9 C10 C11 122.0(2) . . ?
C10 C11 C6 117.3(2) . . ?
C12 C11 C6 120.6(2) . . ?
C12 C11 C10 122.1(2) . . ?
C11 C12 B1 120.8(2) . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 B1 120.1(2) . . ?
C12 C13 C14 121.8(2) . . ?
C12 C13 C18 120.8(2) . . ?
C18 C13 C14 117.4(2) . . ?
C15 C14 C13 121.4(3) . . ?
C14 C15 C16 120.8(3) . . ?
C17 C16 C15 120.0(3) . . ?
C16 C17 C18 121.2(3) . . ?
C5 C18 C13 119.9(2) . . ?
C5 C18 C17 121.0(2) . . ?
C17 C18 C13 119.1(2) . . ?
O1 C19 C20 102.34(19) . . ?
O1 C19 C22 108.3(2) . . ?
O1 C19 C24 106.2(2) . . ?
C22 C19 C20 114.9(2) . . ?
C22 C19 C24 110.8(2) . . ?
C24 C19 C20 113.5(2) . . ?
O2 C20 C19 101.96(18) . . ?
O2 C20 C21 106.1(2) . . ?
O2 C20 C23 108.9(2) . . ?
C21 C20 C19 113.5(2) . . ?
C23 C20 C19 114.8(2) . . ?
C23 C20 C21 110.7(2) . . ?
O1 B1 C12 123.6(2) . . ?
O2 B1 O1 113.4(2) . . ?
O2 B1 C12 122.9(2) . . ?
B2 O3 C44 107.6(2) . . ?
B2 O3 C44' 98.3(6) . . ?
B2 O4 C43 107.2(2) . . ?
B2 O4 C43' 100.3(5) . . ?
C26 C25 S2 112.0(2) . . ?
C26 C25 C27' 112.0(2) . . ?
C25 C26 C27 114.4(2) . . ?
C25 C26 S2' 114.4(2) . . ?
C29 C28 S2 120.32(18) . . ?
C29 C28 C27' 120.32(18) . . ?
C27 C28 C29 127.7(2) . . ?
C27 C28 S2 111.76(17) . . ?
S2' C28 C29 127.7(2) . . ?
S2' C28 C27' 111.76(17) . . ?
C30 C29 C28 119.2(2) . . ?
C30 C29 C42 120.6(2) . . ?
C42 C29 C28 120.2(2) . . ?
C29 C30 C31 121.7(2) . . ?
C29 C30 C35 119.6(2) . . ?
C31 C30 C35 118.7(2) . . ?
C32 C31 C30 121.3(2) . . ?
C31 C32 C33 120.2(2) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 C35 121.9(2) . . ?
C34 C35 C30 117.4(2) . . ?
C36 C35 C30 120.6(2) . . ?
C36 C35 C34 122.0(2) . . ?
C35 C36 C37 119.0(2) . . ?
C35 C36 B2 119.3(2) . . ?
C37 C36 B2 121.6(2) . . ?
C36 C37 C38 121.9(2) . . ?
C36 C37 C42 120.6(2) . . ?
C38 C37 C42 117.5(2) . . ?
C39 C38 C37 121.8(2) . . ?
C38 C39 C40 120.3(2) . . ?
C41 C40 C39 120.1(2) . . ?
C40 C41 C42 121.4(2) . . ?
C29 C42 C37 119.4(2) . . ?
C29 C42 C41 121.9(2) . . ?
C41 C42 C37 118.8(2) . . ?
O4 C43 C44 100.4(2) . . ?
O4 C43 C46 110.1(3) . . ?
O4 C43 C47 107.4(2) . . ?
C46 C43 C44 111.0(3) . . ?
C47 C43 C44 116.0(3) . . ?
C47 C43 C46 111.2(3) . . ?
O3 C44 C43 100.3(2) . . ?
O3 C44 C45 107.8(3) . . ?
O3 C44 C48 110.9(3) . . ?
C43 C44 C48 109.2(3) . . ?
C45 C44 C43 115.5(3) . . ?
C45 C44 C48 112.5(3) . . ?
O4 C43' C48 130.2(9) . . ?
C44' C43' O4 89.7(10) . . ?
C44' C43' C48 94.2(10) . . ?
C47 C43' O4 101.3(9) . . ?
C47 C43' C44' 115.9(12) . . ?
C47 C43' C48 120.8(9) . . ?
O3 C44' C46 129.1(9) . . ?
C43' C44' O3 88.7(9) . . ?
C43' C44' C46 93.8(10) . . ?
C45 C44' O3 99.8(9) . . ?
C45 C44' C43' 117.6(12) . . ?
C45 C44' C46 122.9(9) . . ?
O3 B2 C36 124.1(2) . . ?
O4 B2 O3 112.7(2) . . ?
O4 B2 C36 123.0(2) . . ?
C1 S1 C4 93.82(15) . . ?
C28 C27 C26 108.5(2) . . ?
C25 S2 C28 93.13(13) . . ?
C4 C3 C2 99.36(18) . . ?
C4 S1' C2 99.36(18) . . ?
C25 C27' C28 93.13(13) . . ?
C28 S2' C26 108.5(2) . . ?
C1 C3' C4 93.82(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
