# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# 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. 
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data_LYXUU
_database_code_depnum_ccdc_archive 'CCDC 2295395'
loop_
_audit_author_name
_audit_author_address
LYX
;JXSNU
China
;
_audit_update_record             
;
2023-09-17 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.48 H2.88 B0.32 F0.64 N0.64 O0.32 S0.32'
_chemical_formula_weight         96.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.8226(6)
_cell_length_b                   11.5942(9)
_cell_length_c                   25.3522(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2593.3(3)
_cell_formula_units_Z            25
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8537
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.61

_exptl_crystal_description       white
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.271
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15816
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.606
_diffrn_reflns_theta_max         27.704
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5979
_reflns_number_gt                5382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.4332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5979
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8753(3) 0.3980(3) 0.04663(11) 0.0372(6) Uani 1 1 d . . . . .
B2 B 0.6609(3) 0.7942(2) 0.20625(10) 0.0343(6) Uani 1 1 d . . . . .
C1 C 1.1367(3) 0.6980(2) 0.04796(11) 0.0435(6) Uani 1 1 d . . . . .
H1 H 1.1077 0.6606 0.0171 0.052 Uiso 1 1 calc R U . . .
C2 C 1.2302(4) 0.7935(3) 0.04551(12) 0.0519(7) Uani 1 1 d . . . . .
H2 H 1.2641 0.8206 0.0131 0.062 Uiso 1 1 calc R U . . .
C3 C 1.2731(4) 0.8484(3) 0.09133(13) 0.0541(8) Uani 1 1 d . . . . .
H3 H 1.3368 0.9122 0.0897 0.065 Uiso 1 1 calc R U . . .
C4 C 1.2222(4) 0.8094(3) 0.13955(13) 0.0550(8) Uani 1 1 d . . . . .
H4 H 1.2507 0.8475 0.1703 0.066 Uiso 1 1 calc R U . . .
C5 C 1.1295(3) 0.7141(2) 0.14229(11) 0.0449(6) Uani 1 1 d . . . . .
H5 H 1.0958 0.6875 0.1748 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0863(3) 0.6580(2) 0.09629(10) 0.0361(5) Uani 1 1 d . . . . .
C7 C 0.9890(3) 0.5553(2) 0.09903(10) 0.0340(5) Uani 1 1 d . . . . .
C8 C 0.8482(3) 0.4263(2) 0.14393(9) 0.0331(5) Uani 1 1 d . . . . .
C9 C 0.6768(3) 0.2674(2) 0.16696(10) 0.0354(5) Uani 1 1 d . . . . .
C10 C 0.5812(3) 0.1815(2) 0.18564(11) 0.0441(6) Uani 1 1 d . . . . .
H10 H 0.5623 0.1735 0.2215 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5151(3) 0.1083(2) 0.14938(12) 0.0476(7) Uani 1 1 d . . . . .
H11 H 0.4501 0.0505 0.1609 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5444(3) 0.1200(2) 0.09593(12) 0.0488(7) Uani 1 1 d . . . . .
H12 H 0.4979 0.0700 0.0722 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6405(3) 0.2038(2) 0.07707(11) 0.0413(6) Uani 1 1 d . . . . .
H13 H 0.6602 0.2106 0.0412 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7067(3) 0.2773(2) 0.11295(9) 0.0323(5) Uani 1 1 d . . . . .
C15 C 0.3967(4) 0.4396(3) 0.05201(12) 0.0501(7) Uani 1 1 d . . . . .
H15 H 0.3918 0.4163 0.0170 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3203(3) 0.3779(2) 0.08998(12) 0.0465(7) Uani 1 1 d . . . . .
H16 H 0.2618 0.3144 0.0806 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3314(3) 0.4109(2) 0.14199(12) 0.0472(7) Uani 1 1 d . . . . .
H17 H 0.2812 0.3688 0.1679 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4158(3) 0.5054(2) 0.15592(11) 0.0426(6) Uani 1 1 d . . . . .
H18 H 0.4227 0.5269 0.1912 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4910(3) 0.5693(2) 0.11776(10) 0.0330(5) Uani 1 1 d . . . . .
C20 C 0.4803(3) 0.5357(2) 0.06535(11) 0.0416(6) Uani 1 1 d . . . . .
H20 H 0.5295 0.5779 0.0393 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5800(3) 0.6711(2) 0.13222(9) 0.0317(5) Uani 1 1 d . . . . .
C22 C 0.7340(3) 0.8198(2) 0.11211(9) 0.0309(5) Uani 1 1 d . . . . .
C23 C 0.9105(3) 0.9838(2) 0.11858(10) 0.0362(6) Uani 1 1 d . . . . .
C24 C 1.0144(3) 1.0731(3) 0.11539(12) 0.0463(7) Uani 1 1 d . . . . .
H24 H 1.0504 1.0990 0.0830 0.056 Uiso 1 1 calc R U . . .
C25 C 1.0623(4) 1.1223(3) 0.16209(13) 0.0537(8) Uani 1 1 d . . . . .
H25 H 1.1316 1.1826 0.1613 0.064 Uiso 1 1 calc R U . . .
C26 C 1.0083(4) 1.0827(3) 0.21033(12) 0.0534(8) Uani 1 1 d . . . . .
H26 H 1.0441 1.1162 0.2412 0.064 Uiso 1 1 calc R U . . .
C27 C 0.9034(3) 0.9956(3) 0.21358(11) 0.0456(7) Uani 1 1 d . . . . .
H27 H 0.8664 0.9709 0.2460 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8546(3) 0.9455(2) 0.16686(10) 0.0341(5) Uani 1 1 d . . . . .
F1 F 0.9748(2) 0.31269(15) 0.03330(7) 0.0574(5) Uani 1 1 d . . . . .
F2 F 0.7672(2) 0.41277(17) 0.00931(6) 0.0581(5) Uani 1 1 d . . . . .
F3 F 0.7543(2) 0.75858(15) 0.24552(6) 0.0523(4) Uani 1 1 d . . . . .
F4 F 0.55358(19) 0.86894(14) 0.22516(6) 0.0494(4) Uani 1 1 d . . . . .
N1 N 0.8049(2) 0.36810(18) 0.10172(7) 0.0308(4) Uani 1 1 d . . . . .
N2 N 0.9398(3) 0.51900(19) 0.14472(8) 0.0379(5) Uani 1 1 d . . . . .
N3 N 0.7536(2) 0.85385(18) 0.16161(7) 0.0313(4) Uani 1 1 d . . . . .
N4 N 0.6495(2) 0.73096(18) 0.09555(7) 0.0339(4) Uani 1 1 d . . . . .
O1 O 0.9579(2) 0.50705(17) 0.05377(7) 0.0453(5) Uani 1 1 d . . . . .
O2 O 0.5855(2) 0.69445(16) 0.18244(6) 0.0430(5) Uani 1 1 d . . . . .
S1 S 0.77187(9) 0.37384(6) 0.20170(2) 0.04500(18) Uani 1 1 d . . . . .
S2 S 0.83553(8) 0.90154(6) 0.06768(2) 0.04023(16) 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
B1 F2 1.354(3) . ?
B1 F1 1.365(4) . ?
B1 O1 1.471(4) . ?
B1 N1 1.567(3) . ?
B2 F3 1.357(3) . ?
B2 F4 1.370(3) . ?
B2 O2 1.464(3) . ?
B2 N3 1.558(3) . ?
C1 C2 1.382(4) . ?
C1 C6 1.384(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.469(4) . ?
C7 O1 1.306(3) . ?
C7 N2 1.307(3) . ?
C8 N1 1.321(3) . ?
C8 N2 1.345(3) . ?
C8 S1 1.723(2) . ?
C9 C10 1.388(4) . ?
C9 C14 1.399(3) . ?
C9 S1 1.733(3) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 N1 1.393(3) . ?
C15 C16 1.376(4) . ?
C15 C20 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(4) . ?
C19 C21 1.465(3) . ?
C20 H20 0.9300 . ?
C21 O2 1.303(3) . ?
C21 N4 1.312(3) . ?
C22 N3 1.327(3) . ?
C22 N4 1.340(3) . ?
C22 S2 1.723(2) . ?
C23 C24 1.385(4) . ?
C23 C28 1.392(4) . ?
C23 S2 1.736(3) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 N3 1.393(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 B1 F1 111.8(2) . . ?
F2 B1 O1 109.0(2) . . ?
F1 B1 O1 109.5(2) . . ?
F2 B1 N1 111.8(2) . . ?
F1 B1 N1 108.4(2) . . ?
O1 B1 N1 106.1(2) . . ?
F3 B2 F4 110.8(2) . . ?
F3 B2 O2 109.8(2) . . ?
F4 B2 O2 109.3(2) . . ?
F3 B2 N3 110.4(2) . . ?
F4 B2 N3 109.6(2) . . ?
O2 B2 N3 106.84(19) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 C7 120.1(2) . . ?
C5 C6 C7 120.0(2) . . ?
O1 C7 N2 124.8(2) . . ?
O1 C7 C6 115.3(2) . . ?
N2 C7 C6 119.8(2) . . ?
N1 C8 N2 126.4(2) . . ?
N1 C8 S1 113.30(18) . . ?
N2 C8 S1 120.28(18) . . ?
C10 C9 C14 120.5(2) . . ?
C10 C9 S1 129.2(2) . . ?
C14 C9 S1 110.30(19) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 118.0(3) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C13 C14 N1 126.6(2) . . ?
C13 C14 C9 121.0(2) . . ?
N1 C14 C9 112.3(2) . . ?
C16 C15 C20 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C20 C15 H15 119.6 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.1(2) . . ?
C18 C19 C21 120.8(2) . . ?
C20 C19 C21 120.1(2) . . ?
C15 C20 C19 119.8(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O2 C21 N4 124.4(2) . . ?
O2 C21 C19 115.6(2) . . ?
N4 C21 C19 120.0(2) . . ?
N3 C22 N4 126.7(2) . . ?
N3 C22 S2 112.77(18) . . ?
N4 C22 S2 120.51(17) . . ?
C24 C23 C28 121.6(2) . . ?
C24 C23 S2 128.3(2) . . ?
C28 C23 S2 110.09(19) . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 117.8(3) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C27 C28 C23 120.5(2) . . ?
C27 C28 N3 126.8(2) . . ?
C23 C28 N3 112.7(2) . . ?
C8 N1 C14 113.6(2) . . ?
C8 N1 B1 119.6(2) . . ?
C14 N1 B1 126.6(2) . . ?
C7 N2 C8 116.3(2) . . ?
C22 N3 C28 113.6(2) . . ?
C22 N3 B2 119.1(2) . . ?
C28 N3 B2 127.23(19) . . ?
C21 N4 C22 116.4(2) . . ?
C7 O1 B1 125.5(2) . . ?
C21 O2 B2 125.7(2) . . ?
C8 S1 C9 90.50(12) . . ?
C22 S2 C23 90.81(12) . . ?

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
C6 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C6 C7 -179.0(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C1 C6 C7 O1 0.8(4) . . . . ?
C5 C6 C7 O1 -178.4(2) . . . . ?
C1 C6 C7 N2 -178.9(3) . . . . ?
C5 C6 C7 N2 1.9(4) . . . . ?
C14 C9 C10 C11 -1.2(4) . . . . ?
S1 C9 C10 C11 178.1(2) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 N1 -179.0(2) . . . . ?
C12 C13 C14 C9 -0.2(4) . . . . ?
C10 C9 C14 C13 1.1(4) . . . . ?
S1 C9 C14 C13 -178.3(2) . . . . ?
C10 C9 C14 N1 -179.9(2) . . . . ?
S1 C9 C14 N1 0.6(3) . . . . ?
C20 C15 C16 C17 -1.8(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C18 C19 C21 179.3(3) . . . . ?
C16 C15 C20 C19 1.5(5) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C21 C19 C20 C15 179.8(3) . . . . ?
C18 C19 C21 O2 1.5(4) . . . . ?
C20 C19 C21 O2 -178.8(2) . . . . ?
C18 C19 C21 N4 -179.5(2) . . . . ?
C20 C19 C21 N4 0.3(4) . . . . ?
C28 C23 C24 C25 0.7(4) . . . . ?
S2 C23 C24 C25 -177.1(2) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C25 C26 C27 C28 1.4(5) . . . . ?
C26 C27 C28 C23 -0.4(4) . . . . ?
C26 C27 C28 N3 177.6(3) . . . . ?
C24 C23 C28 C27 -0.7(4) . . . . ?
S2 C23 C28 C27 177.5(2) . . . . ?
C24 C23 C28 N3 -178.9(2) . . . . ?
S2 C23 C28 N3 -0.8(3) . . . . ?
N2 C8 N1 C14 -178.6(2) . . . . ?
S1 C8 N1 C14 0.2(3) . . . . ?
N2 C8 N1 B1 6.5(4) . . . . ?
S1 C8 N1 B1 -174.68(18) . . . . ?
C13 C14 N1 C8 178.4(2) . . . . ?
C9 C14 N1 C8 -0.5(3) . . . . ?
C13 C14 N1 B1 -7.2(4) . . . . ?
C9 C14 N1 B1 173.9(2) . . . . ?
F2 B1 N1 C8 -130.2(2) . . . . ?
F1 B1 N1 C8 106.1(3) . . . . ?
O1 B1 N1 C8 -11.5(3) . . . . ?
F2 B1 N1 C14 55.7(4) . . . . ?
F1 B1 N1 C14 -68.0(3) . . . . ?
O1 B1 N1 C14 174.4(2) . . . . ?
O1 C7 N2 C8 -1.3(4) . . . . ?
C6 C7 N2 C8 178.4(2) . . . . ?
N1 C8 N2 C7 0.8(4) . . . . ?
S1 C8 N2 C7 -177.95(19) . . . . ?
N4 C22 N3 C28 176.8(2) . . . . ?
S2 C22 N3 C28 -1.7(3) . . . . ?
N4 C22 N3 B2 -5.7(4) . . . . ?
S2 C22 N3 B2 175.80(17) . . . . ?
C27 C28 N3 C22 -176.5(3) . . . . ?
C23 C28 N3 C22 1.6(3) . . . . ?
C27 C28 N3 B2 6.3(4) . . . . ?
C23 C28 N3 B2 -175.7(2) . . . . ?
F3 B2 N3 C22 128.8(2) . . . . ?
F4 B2 N3 C22 -108.8(3) . . . . ?
O2 B2 N3 C22 9.5(3) . . . . ?
F3 B2 N3 C28 -54.1(3) . . . . ?
F4 B2 N3 C28 68.3(3) . . . . ?
O2 B2 N3 C28 -173.4(2) . . . . ?
O2 C21 N4 C22 1.8(4) . . . . ?
C19 C21 N4 C22 -177.2(2) . . . . ?
N3 C22 N4 C21 -0.6(4) . . . . ?
S2 C22 N4 C21 177.78(18) . . . . ?
N2 C7 O1 B1 -6.4(4) . . . . ?
C6 C7 O1 B1 174.0(2) . . . . ?
F2 B1 O1 C7 132.4(3) . . . . ?
F1 B1 O1 C7 -105.0(3) . . . . ?
N1 B1 O1 C7 11.8(4) . . . . ?
N4 C21 O2 B2 4.1(4) . . . . ?
C19 C21 O2 B2 -176.9(2) . . . . ?
F3 B2 O2 C21 -128.9(3) . . . . ?
F4 B2 O2 C21 109.4(3) . . . . ?
N3 B2 O2 C21 -9.1(3) . . . . ?
N1 C8 S1 C9 0.2(2) . . . . ?
N2 C8 S1 C9 179.0(2) . . . . ?
C10 C9 S1 C8 -179.8(3) . . . . ?
C14 C9 S1 C8 -0.4(2) . . . . ?
N3 C22 S2 C23 1.1(2) . . . . ?
N4 C22 S2 C23 -177.5(2) . . . . ?
C24 C23 S2 C22 177.9(3) . . . . ?
C28 C23 S2 C22 -0.1(2) . . . . ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_221012sunq1_0m
_database_code_depnum_ccdc_archive 'CCDC 2295402'
loop_
_audit_author_name
_audit_author_address
LYX
;JXSNU
China
;
_audit_update_record             
;
2023-09-17 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_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         '3(C16 H14 B F2 N3 O S), C17 H14 F2 N3 O S'
_chemical_formula_sum            'C65 H56 B3 F8 N12 O4 S4'
_chemical_formula_weight         1381.88
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.9897(8)
_cell_length_b                   11.3528(11)
_cell_length_c                   34.408(3)
_cell_angle_alpha                90
_cell_angle_beta                 89.989(2)
_cell_angle_gamma                90
_cell_volume                     3121.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.101
_cell_measurement_theta_min      2.971
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.9194.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            19004
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7092
_reflns_number_total             13604
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.825
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         13604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.018
_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)+(0.0716P)²+2.4965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1977
_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:
 C01A(H01A), C01D(H01D), C01G(H01G), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02U), C02C(H02H)
2.b Idealised Me refined as rotating group:
 C02D(H02I,H02J,H02K), C02E(H02B,H02C,H02D), C02F(H02L,H02M,H02N), C02G(H02V,
 H02W,H02X), C02H(H02Y,H,HA), C02J(H02E,H02F,H02G), C02M(H02O,H02P,H02Q),
 C02N(H02R,H02S,H02T)
;
_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
S2 S 1.32870(16) 1.27778(11) 0.81195(3) 0.0569(3) Uani 1 1 d . . . . .
S1 S 0.32837(16) 0.77781(11) 0.68803(3) 0.0569(3) Uani 1 1 d . . . . .
S4 S 0.82837(16) 0.72212(10) 0.68802(3) 0.0566(3) Uani 1 1 d . . . . .
S3 S 0.82852(16) 0.22224(10) 0.81199(3) 0.0565(3) Uani 1 1 d . . . . .
O5 O 0.6605(4) 0.9902(2) 0.60557(8) 0.0512(8) Uani 1 1 d . . . . .
O2 O 0.1602(4) 0.5102(2) 0.60550(8) 0.0499(7) Uani 1 1 d . . . . .
O1 O 0.6606(4) 0.4896(2) 0.89454(7) 0.0500(7) Uani 1 1 d . . . . .
O4 O 1.1606(4) 1.0101(2) 0.89443(8) 0.0515(8) Uani 1 1 d . . . . .
F8 F 0.4760(4) 0.5548(3) 0.84707(8) 0.0837(10) Uani 1 1 d . . . . .
F3 F 0.7408(4) 1.1198(2) 0.65401(8) 0.0812(9) Uani 1 1 d . . . . .
F4 F 0.4775(4) 1.0552(3) 0.65292(8) 0.0838(10) Uani 1 1 d . . . . .
F6 F 0.9772(4) 0.9448(3) 0.84701(8) 0.0856(10) Uani 1 1 d . . . . .
F5 F 1.2420(4) 0.8802(2) 0.84590(8) 0.0825(10) Uani 1 1 d . . . . .
F7 F 0.7422(4) 0.6204(2) 0.84580(8) 0.0826(10) Uani 1 1 d . . . . .
F2 F 0.2415(4) 0.3799(2) 0.65406(8) 0.0813(10) Uani 1 1 d . . . . .
F1 F -0.0223(4) 0.4447(3) 0.65305(8) 0.0846(10) Uani 1 1 d . . . . .
N00H N 0.6914(4) 0.4196(3) 0.82823(9) 0.0366(7) Uani 1 1 d . . . . .
N00I N 0.1918(4) 0.5799(3) 0.67167(9) 0.0378(7) Uani 1 1 d . . . . .
N00J N 1.1924(4) 1.0801(3) 0.82822(9) 0.0386(8) Uani 1 1 d . . . . .
N00K N 0.6917(4) 0.9200(3) 0.67180(9) 0.0370(7) Uani 1 1 d . . . . .
N00L N 1.3013(4) 1.1856(3) 0.88282(10) 0.0467(8) Uani 1 1 d . . . . .
N00M N 0.3008(4) 0.6858(3) 0.61719(10) 0.0478(9) Uani 1 1 d . . . . .
N00N N 0.8008(4) 0.8148(3) 0.61738(10) 0.0478(9) Uani 1 1 d . . . . .
N00O N 0.8009(4) 0.3143(3) 0.88276(10) 0.0486(9) Uani 1 1 d . . . . .
N8 N 0.9047(5) 0.3794(3) 1.06523(10) 0.0550(10) Uani 1 1 d . . . . .
N9 N 0.4047(5) 0.6207(3) 0.43456(10) 0.0557(10) Uani 1 1 d . . . . .
N6 N 0.9050(5) 0.8795(3) 0.43483(10) 0.0553(10) Uani 1 1 d . . . . .
C00S C 0.1773(5) 0.5912(3) 0.71187(10) 0.0356(9) Uani 1 1 d . . . . .
N7 N 1.4049(5) 1.1203(3) 1.06531(10) 0.0549(10) Uani 1 1 d . . . . .
C00U C 1.1779(5) 1.0915(3) 0.78812(11) 0.0363(9) Uani 1 1 d . . . . .
C00V C 0.6774(5) 0.4090(3) 0.78806(11) 0.0367(9) Uani 1 1 d . . . . .
C00W C 0.7791(5) 0.3902(3) 0.94733(11) 0.0381(9) Uani 1 1 d . . . . .
C00X C 0.6780(5) 0.9087(3) 0.71179(11) 0.0376(9) Uani 1 1 d . . . . .
C00Y C 0.7452(5) 0.8971(3) 0.59383(11) 0.0388(9) Uani 1 1 d . . . . .
C00Z C 0.7453(5) 0.3975(3) 0.90617(11) 0.0396(9) Uani 1 1 d . . . . .
C010 C 1.2450(5) 1.1021(3) 0.90608(11) 0.0402(9) Uani 1 1 d . . . . .
C011 C 0.7795(5) 0.8907(3) 0.55256(11) 0.0387(9) Uani 1 1 d . . . . .
C012 C 0.2458(5) 0.6022(3) 0.59391(11) 0.0395(9) Uani 1 1 d . . . . .
C013 C 1.2485(5) 1.1940(3) 0.77356(12) 0.0415(9) Uani 1 1 d . . . . .
C014 C 0.7487(5) 0.8057(3) 0.72637(12) 0.0417(9) Uani 1 1 d . . . . .
C015 C 0.2675(5) 0.6698(4) 0.65552(12) 0.0417(9) Uani 1 1 d . . . . .
C016 C 0.7486(5) 0.3059(4) 0.77353(12) 0.0433(10) Uani 1 1 d . . . . .
C017 C 0.8631(5) 0.3820(4) 1.02699(11) 0.0439(10) Uani 1 1 d . . . . .
C018 C 0.2791(5) 0.6098(3) 0.55256(11) 0.0391(9) Uani 1 1 d . . . . .
C019 C 1.2800(5) 1.1101(3) 0.94748(11) 0.0375(9) Uani 1 1 d . . . . .
C01A C 0.2186(5) 0.5265(4) 0.52663(11) 0.0455(10) Uani 1 1 d . . . . .
H01A H 0.149550 0.466739 0.535810 0.055 Uiso 1 1 calc R . . . .
C01B C 1.2674(5) 1.1698(4) 0.84446(12) 0.0421(10) Uani 1 1 d . . . . .
C01C C 0.7675(5) 0.3304(4) 0.84466(11) 0.0419(10) Uani 1 1 d . . . . .
C01D C 0.5993(5) 0.9879(4) 0.73748(12) 0.0456(10) Uani 1 1 d . . . . .
H01D H 0.548898 1.056675 0.728618 0.055 Uiso 1 1 calc R . . . .
C01E C 0.7669(5) 0.8305(4) 0.65541(12) 0.0414(9) Uani 1 1 d . . . . .
C01F C 1.3624(5) 1.1181(4) 1.02706(11) 0.0439(10) Uani 1 1 d . . . . .
C01G C 0.7186(5) 0.4734(4) 0.97337(11) 0.0436(10) Uani 1 1 d . . . . .
H01G H 0.649820 0.533259 0.964175 0.052 Uiso 1 1 calc R . . . .
C01H C 0.8628(5) 0.8819(4) 0.47295(12) 0.0456(10) Uani 1 1 d . . . . .
C01I C 0.2486(5) 0.6943(4) 0.72626(12) 0.0417(9) Uani 1 1 d . . . . .
C01J C 0.3628(5) 0.6180(4) 0.47301(12) 0.0451(10) Uani 1 1 d . . . . .
C01K C 1.2183(5) 1.0268(4) 0.97319(12) 0.0461(10) Uani 1 1 d . . . . .
H01K H 1.148611 0.967469 0.963945 0.055 Uiso 1 1 calc R . . . .
C01L C 1.0993(5) 1.0117(4) 0.76257(12) 0.0461(10) Uani 1 1 d . . . . .
H01L H 1.048934 0.943026 0.771534 0.055 Uiso 1 1 calc R . . . .
C01M C 0.8815(5) 0.8011(4) 0.53747(12) 0.0440(10) Uani 1 1 d . . . . .
H01M H 0.921975 0.743277 0.554140 0.053 Uiso 1 1 calc R . . . .
C01N C 0.4226(5) 0.7035(4) 0.49930(12) 0.0466(10) Uani 1 1 d . . . . .
H01N H 0.491067 0.763851 0.490270 0.056 Uiso 1 1 calc R . . . .
C01O C 0.5998(5) 0.4880(4) 0.76258(12) 0.0469(10) Uani 1 1 d . . . . .
H01O H 0.549750 0.556750 0.771577 0.056 Uiso 1 1 calc R . . . .
C01P C 0.8813(5) 0.3014(4) 0.96234(12) 0.0463(10) Uani 1 1 d . . . . .
H01P H 0.922737 0.243879 0.945675 0.056 Uiso 1 1 calc R . . . .
C01Q C 0.3819(5) 0.6992(4) 0.53754(12) 0.0454(10) Uani 1 1 d . . . . .
H01Q H 0.423044 0.756773 0.554205 0.055 Uiso 1 1 calc R . . . .
C01R C 1.2579(5) 1.0297(4) 1.01199(12) 0.0481(10) Uani 1 1 d . . . . .
H01R H 1.214805 0.972490 1.028539 0.058 Uiso 1 1 calc R . . . .
C01S C 0.7574(5) 0.9704(4) 0.48792(11) 0.0472(10) Uani 1 1 d . . . . .
H01S H 0.713754 1.027343 0.471336 0.057 Uiso 1 1 calc R . . . .
C01T C 1.3815(5) 1.1989(4) 0.96256(12) 0.0450(10) Uani 1 1 d . . . . .
H01T H 1.422106 1.256847 0.945922 0.054 Uiso 1 1 calc R . . . .
C01U C 0.2577(5) 0.5298(4) 0.48789(12) 0.0476(10) Uani 1 1 d . . . . .
H01U H 0.214068 0.473011 0.471264 0.057 Uiso 1 1 calc R . . . .
C01V C 1.4230(5) 1.2034(4) 1.00088(12) 0.0472(10) Uani 1 1 d . . . . .
H01V H 1.491960 1.263494 1.009882 0.057 Uiso 1 1 calc R . . . .
C01W C 0.9220(5) 0.2969(4) 1.00080(12) 0.0474(10) Uani 1 1 d . . . . .
H01W H 0.990034 0.236324 1.009820 0.057 Uiso 1 1 calc R . . . .
C01X C 0.9228(5) 0.7965(4) 0.49922(12) 0.0483(11) Uani 1 1 d . . . . .
H01X H 0.991601 0.736273 0.490239 0.058 Uiso 1 1 calc R . . . .
C01Y C 0.7478(5) 0.7813(4) 0.76557(12) 0.0513(11) Uani 1 1 d . . . . .
H01Y H 0.796754 0.712601 0.774951 0.062 Uiso 1 1 calc R . . . .
C01Z C 0.0990(5) 0.5123(4) 0.73730(12) 0.0466(10) Uani 1 1 d . . . . .
H01Z H 0.048302 0.443820 0.728312 0.056 Uiso 1 1 calc R . . . .
C020 C 0.6005(6) 0.4596(4) 0.72330(12) 0.0512(11) Uani 1 1 d . . . . .
H020 H 0.549969 0.510304 0.705612 0.061 Uiso 1 1 calc R . . . .
C021 C 0.7189(5) 0.9734(4) 0.52655(11) 0.0458(10) Uani 1 1 d . . . . .
H021 H 0.649504 1.033074 0.535719 0.055 Uiso 1 1 calc R . . . .
C022 C 1.2481(6) 1.2185(4) 0.73435(12) 0.0523(11) Uani 1 1 d . . . . .
H022 H 1.297796 1.286863 0.724959 0.063 Uiso 1 1 calc R . . . .
C023 C 0.2478(5) 0.7186(4) 0.76560(12) 0.0508(11) Uani 1 1 d . . . . .
H023 H 0.297692 0.786857 0.775048 0.061 Uiso 1 1 calc R . . . .
C024 C 0.7482(5) 0.2812(4) 0.73425(13) 0.0525(11) Uani 1 1 d . . . . .
H024 H 0.797825 0.212866 0.724778 0.063 Uiso 1 1 calc R . . . .
C025 C 0.6004(6) 0.9586(4) 0.77645(12) 0.0521(11) Uani 1 1 d . . . . .
H025 H 0.548339 1.008901 0.794042 0.062 Uiso 1 1 calc R . . . .
C026 C 0.7568(5) 0.4702(4) 1.01202(12) 0.0492(11) Uani 1 1 d . . . . .
H026 H 0.712276 0.526643 1.028644 0.059 Uiso 1 1 calc R . . . .
C027 C 1.1010(6) 1.0405(4) 0.72352(12) 0.0518(11) Uani 1 1 d . . . . .
H027 H 1.050498 0.989649 0.705882 0.062 Uiso 1 1 calc R . . . .
C028 C 0.6752(6) 0.8583(4) 0.79018(13) 0.0534(11) Uani 1 1 d . . . . .
H028 H 0.675883 0.843124 0.816739 0.064 Uiso 1 1 calc R . . . .
C029 C 0.1004(6) 0.5408(4) 0.77652(12) 0.0521(11) Uani 1 1 d . . . . .
H029 H 0.050219 0.489839 0.794187 0.062 Uiso 1 1 calc R . . . .
C02A C 1.1747(6) 1.1421(4) 0.70987(13) 0.0548(12) Uani 1 1 d . . . . .
H02A H 1.173697 1.157940 0.683358 0.066 Uiso 1 1 calc R . . . .
C02B C 0.6747(6) 0.3578(4) 0.71011(13) 0.0547(12) Uani 1 1 d . . . . .
H02U H 0.673832 0.341766 0.683602 0.066 Uiso 1 1 calc R . . . .
C02C C 0.1742(6) 0.6425(4) 0.78993(13) 0.0538(12) Uani 1 1 d . . . . .
H02H H 0.172912 0.658645 0.816422 0.065 Uiso 1 1 calc R . . . .
C02D C 0.3430(7) 0.5318(5) 0.40800(13) 0.0742(16) Uani 1 1 d . . . . .
H02I H 0.375401 0.455219 0.417131 0.111 Uiso 1 1 calc GR . . . .
H02J H 0.389655 0.544924 0.382651 0.111 Uiso 1 1 calc GR . . . .
H02K H 0.223203 0.536323 0.406614 0.111 Uiso 1 1 calc GR . . . .
C02E C 1.3434(7) 1.0324(5) 1.09184(14) 0.0772(16) Uani 1 1 d . . . . .
H02B H 1.223260 1.032818 1.091636 0.116 Uiso 1 1 calc GR . . . .
H02C H 1.382750 1.049556 1.117586 0.116 Uiso 1 1 calc GR . . . .
H02D H 1.383219 0.956268 1.083995 0.116 Uiso 1 1 calc GR . . . .
C02F C 0.5139(7) 0.7119(5) 0.41953(14) 0.0724(15) Uani 1 1 d . . . . .
H02L H 0.465409 0.787800 0.424532 0.109 Uiso 1 1 calc GR . . . .
H02M H 0.527768 0.701572 0.392022 0.109 Uiso 1 1 calc GR . . . .
H02N H 0.621026 0.706859 0.432066 0.109 Uiso 1 1 calc GR . . . .
C02G C 1.0140(7) 0.2877(5) 1.08052(14) 0.0748(16) Uani 1 1 d . . . . .
H02V H 0.961834 0.212244 1.077093 0.112 Uiso 1 1 calc GR . . . .
H02W H 1.033374 0.301328 1.107683 0.112 Uiso 1 1 calc GR . . . .
H02X H 1.118723 0.289152 1.066851 0.112 Uiso 1 1 calc GR . . . .
C02H C 0.8425(7) 0.4671(5) 1.09213(14) 0.0772(16) Uani 1 1 d . . . . .
H02Y H 0.865362 0.544327 1.082121 0.116 Uiso 1 1 calc GR . . . .
H H 0.896851 0.457611 1.116815 0.116 Uiso 1 1 calc GR . . . .
HA H 0.723885 0.457391 1.095312 0.116 Uiso 1 1 calc GR . . . .
B3 B 0.1385(7) 0.4741(5) 0.64636(14) 0.0479(12) Uani 1 1 d . . . . .
C02J C 1.5143(7) 1.2116(5) 1.08070(14) 0.0744(16) Uani 1 1 d . . . . .
H02E H 1.620929 1.207718 1.067916 0.112 Uiso 1 1 calc GR . . . .
H02F H 1.529193 1.199919 1.108113 0.112 Uiso 1 1 calc GR . . . .
H02G H 1.464821 1.287503 1.076221 0.112 Uiso 1 1 calc GR . . . .
B02K B 0.6380(7) 1.0258(5) 0.64626(14) 0.0478(12) Uani 1 1 d . . . . .
B02L B 1.1376(7) 0.9747(4) 0.85335(14) 0.0478(12) Uani 1 1 d . . . . .
C02M C 1.0143(7) 0.7880(5) 0.41952(15) 0.0737(15) Uani 1 1 d . . . . .
H02O H 1.120819 0.791807 0.432390 0.111 Uiso 1 1 calc GR . . . .
H02P H 1.029746 0.799739 0.392123 0.111 Uiso 1 1 calc GR . . . .
H02Q H 0.964598 0.712260 0.423968 0.111 Uiso 1 1 calc GR . . . .
C02N C 0.8436(7) 0.9669(5) 0.40781(14) 0.0773(16) Uani 1 1 d . . . . .
H02R H 0.724894 0.957677 0.404655 0.116 Uiso 1 1 calc GR . . . .
H02S H 0.897861 0.956806 0.383139 0.116 Uiso 1 1 calc GR . . . .
H02T H 0.867115 1.044225 0.417679 0.116 Uiso 1 1 calc GR . . . .
C02O C 0.6373(7) 0.5260(5) 0.85344(15) 0.0685(14) 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
S2 C013 1.750(4) . ?
S2 C01B 1.730(4) . ?
S1 C015 1.730(4) . ?
S1 C01I 1.742(4) . ?
S4 C014 1.746(4) . ?
S4 C01E 1.736(4) . ?
S3 C016 1.749(4) . ?
S3 C01C 1.734(4) . ?
O5 C00Y 1.319(4) . ?
O5 B02K 1.468(5) . ?
O2 C012 1.310(5) . ?
O2 B3 1.475(5) . ?
O1 C00Z 1.308(4) . ?
O1 C02O 1.485(6) . ?
O4 C010 1.306(5) . ?
O4 B02L 1.481(6) . ?
F8 C02O 1.347(6) . ?
F3 B02K 1.373(6) . ?
F4 B02K 1.345(6) . ?
F6 B02L 1.344(6) . ?
F5 B02L 1.382(6) . ?
F7 C02O 1.385(6) . ?
F2 B3 1.374(6) . ?
F1 B3 1.347(6) . ?
N00H C00V 1.392(5) . ?
N00H C01C 1.310(5) . ?
N00H C02O 1.549(6) . ?
N00I C00S 1.394(5) . ?
N00I C015 1.310(5) . ?
N00I B3 1.544(6) . ?
N00J C00U 1.391(5) . ?
N00J C01B 1.306(5) . ?
N00J B02L 1.540(6) . ?
N00K C00X 1.386(5) . ?
N00K C01E 1.309(5) . ?
N00K B02K 1.548(6) . ?
N00L C010 1.320(5) . ?
N00L C01B 1.359(5) . ?
N00M C012 1.317(5) . ?
N00M C015 1.358(5) . ?
N00N C00Y 1.314(5) . ?
N00N C01E 1.348(5) . ?
N00O C00Z 1.318(5) . ?
N00O C01C 1.350(5) . ?
N8 C017 1.357(5) . ?
N8 C02G 1.457(6) . ?
N8 C02H 1.447(6) . ?
N9 C01J 1.365(5) . ?
N9 C02D 1.448(6) . ?
N9 C02F 1.450(6) . ?
N6 C01H 1.355(5) . ?
N6 C02M 1.456(6) . ?
N6 C02N 1.445(6) . ?
C00S C01I 1.393(5) . ?
C00S C01Z 1.399(6) . ?
N7 C01F 1.359(5) . ?
N7 C02E 1.439(6) . ?
N7 C02J 1.456(6) . ?
C00U C013 1.387(5) . ?
C00U C01L 1.409(6) . ?
C00V C016 1.394(5) . ?
C00V C01O 1.400(6) . ?
C00W C00Z 1.444(5) . ?
C00W C01G 1.388(5) . ?
C00W C01P 1.396(5) . ?
C00X C014 1.392(5) . ?
C00X C01D 1.409(5) . ?
C00Y C011 1.448(5) . ?
C010 C019 1.454(5) . ?
C011 C01M 1.403(5) . ?
C011 C021 1.384(5) . ?
C012 C018 1.450(5) . ?
C013 C022 1.378(6) . ?
C014 C01Y 1.377(6) . ?
C016 C024 1.380(6) . ?
C017 C01W 1.402(6) . ?
C017 C026 1.410(6) . ?
C018 C01A 1.387(6) . ?
C018 C01Q 1.404(6) . ?
C019 C01K 1.386(5) . ?
C019 C01T 1.394(5) . ?
C01A H01A 0.9300 . ?
C01A C01U 1.369(5) . ?
C01D H01D 0.9300 . ?
C01D C025 1.381(6) . ?
C01F C01R 1.404(6) . ?
C01F C01V 1.409(6) . ?
C01G H01G 0.9300 . ?
C01G C026 1.365(5) . ?
C01H C01S 1.409(6) . ?
C01H C01X 1.409(6) . ?
C01I C023 1.381(6) . ?
C01J C01N 1.411(6) . ?
C01J C01U 1.403(6) . ?
C01K H01K 0.9300 . ?
C01K C01R 1.372(6) . ?
C01L H01L 0.9300 . ?
C01L C027 1.383(6) . ?
C01M H01M 0.9300 . ?
C01M C01X 1.358(5) . ?
C01N H01N 0.9300 . ?
C01N C01Q 1.356(5) . ?
C01O H01O 0.9300 . ?
C01O C020 1.390(6) . ?
C01P H01P 0.9300 . ?
C01P C01W 1.364(6) . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C021 1.365(5) . ?
C01T H01T 0.9300 . ?
C01T C01V 1.360(5) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C028 1.348(6) . ?
C01Z H01Z 0.9300 . ?
C01Z C029 1.388(6) . ?
C020 H020 0.9300 . ?
C020 C02B 1.376(6) . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C022 C02A 1.344(6) . ?
C023 H023 0.9300 . ?
C023 C02C 1.339(6) . ?
C024 H024 0.9300 . ?
C024 C02B 1.339(6) . ?
C025 H025 0.9300 . ?
C025 C028 1.371(6) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02A 1.377(6) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C029 C02C 1.376(6) . ?
C02A H02A 0.9300 . ?
C02B H02U 0.9300 . ?
C02C H02H 0.9300 . ?
C02D H02I 0.9600 . ?
C02D H02J 0.9600 . ?
C02D H02K 0.9600 . ?
C02E H02B 0.9600 . ?
C02E H02C 0.9600 . ?
C02E H02D 0.9600 . ?
C02F H02L 0.9600 . ?
C02F H02M 0.9600 . ?
C02F H02N 0.9600 . ?
C02G H02V 0.9600 . ?
C02G H02W 0.9600 . ?
C02G H02X 0.9600 . ?
C02H H02Y 0.9600 . ?
C02H H 0.9600 . ?
C02H HA 0.9600 . ?
C02J H02E 0.9600 . ?
C02J H02F 0.9600 . ?
C02J H02G 0.9600 . ?
C02M H02O 0.9600 . ?
C02M H02P 0.9600 . ?
C02M H02Q 0.9600 . ?
C02N H02R 0.9600 . ?
C02N H02S 0.9600 . ?
C02N H02T 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
C01B S2 C013 89.9(2) . . ?
C015 S1 C01I 90.0(2) . . ?
C01E S4 C014 90.01(19) . . ?
C01C S3 C016 90.2(2) . . ?
C00Y O5 B02K 125.1(3) . . ?
C012 O2 B3 125.0(3) . . ?
C00Z O1 C02O 125.4(3) . . ?
C010 O4 B02L 125.0(3) . . ?
C00V N00H C02O 126.9(3) . . ?
C01C N00H C00V 113.5(3) . . ?
C01C N00H C02O 119.4(3) . . ?
C00S N00I B3 127.5(3) . . ?
C015 N00I C00S 112.8(3) . . ?
C015 N00I B3 119.6(3) . . ?
C00U N00J B02L 127.2(3) . . ?
C01B N00J C00U 113.0(3) . . ?
C01B N00J B02L 119.7(3) . . ?
C00X N00K B02K 127.8(3) . . ?
C01E N00K C00X 113.1(3) . . ?
C01E N00K B02K 119.0(3) . . ?
C010 N00L C01B 115.2(4) . . ?
C012 N00M C015 115.4(3) . . ?
C00Y N00N C01E 115.9(3) . . ?
C00Z N00O C01C 115.5(3) . . ?
C017 N8 C02G 120.8(4) . . ?
C017 N8 C02H 121.4(4) . . ?
C02H N8 C02G 117.8(4) . . ?
C01J N9 C02D 120.8(4) . . ?
C01J N9 C02F 120.7(4) . . ?
C02D N9 C02F 118.5(4) . . ?
C01H N6 C02M 120.9(4) . . ?
C01H N6 C02N 121.7(4) . . ?
C02N N6 C02M 117.4(4) . . ?
N00I C00S C01Z 126.8(4) . . ?
C01I C00S N00I 113.3(3) . . ?
C01I C00S C01Z 119.9(4) . . ?
C01F N7 C02E 121.1(4) . . ?
C01F N7 C02J 121.0(4) . . ?
C02E N7 C02J 117.9(4) . . ?
N00J C00U C01L 126.6(4) . . ?
C013 C00U N00J 113.7(4) . . ?
C013 C00U C01L 119.7(4) . . ?
N00H C00V C016 113.3(3) . . ?
N00H C00V C01O 127.0(3) . . ?
C016 C00V C01O 119.6(4) . . ?
C01G C00W C00Z 121.9(3) . . ?
C01G C00W C01P 117.1(4) . . ?
C01P C00W C00Z 120.9(3) . . ?
N00K C00X C014 113.8(3) . . ?
N00K C00X C01D 126.8(4) . . ?
C014 C00X C01D 119.4(4) . . ?
O5 C00Y C011 115.9(3) . . ?
N00N C00Y O5 123.7(4) . . ?
N00N C00Y C011 120.4(3) . . ?
O1 C00Z N00O 124.1(4) . . ?
O1 C00Z C00W 116.3(3) . . ?
N00O C00Z C00W 119.7(3) . . ?
O4 C010 N00L 124.3(4) . . ?
O4 C010 C019 116.8(3) . . ?
N00L C010 C019 118.9(4) . . ?
C01M C011 C00Y 120.6(4) . . ?
C021 C011 C00Y 122.3(3) . . ?
C021 C011 C01M 117.1(4) . . ?
O2 C012 N00M 124.3(4) . . ?
O2 C012 C018 116.2(3) . . ?
N00M C012 C018 119.5(4) . . ?
C00U C013 S2 109.4(3) . . ?
C022 C013 S2 129.1(3) . . ?
C022 C013 C00U 121.5(4) . . ?
C00X C014 S4 109.4(3) . . ?
C01Y C014 S4 129.3(3) . . ?
C01Y C014 C00X 121.3(4) . . ?
N00I C015 S1 114.1(3) . . ?
N00I C015 N00M 127.4(4) . . ?
N00M C015 S1 118.6(3) . . ?
C00V C016 S3 109.5(3) . . ?
C024 C016 S3 129.2(3) . . ?
C024 C016 C00V 121.4(4) . . ?
N8 C017 C01W 121.7(4) . . ?
N8 C017 C026 121.1(4) . . ?
C01W C017 C026 117.1(4) . . ?
C01A C018 C012 121.8(4) . . ?
C01A C018 C01Q 117.4(4) . . ?
C01Q C018 C012 120.8(4) . . ?
C01K C019 C010 120.9(4) . . ?
C01K C019 C01T 117.6(4) . . ?
C01T C019 C010 121.4(4) . . ?
C018 C01A H01A 119.1 . . ?
C01U C01A C018 121.9(4) . . ?
C01U C01A H01A 119.1 . . ?
N00J C01B S2 113.9(3) . . ?
N00J C01B N00L 127.6(4) . . ?
N00L C01B S2 118.5(3) . . ?
N00H C01C S3 113.5(3) . . ?
N00H C01C N00O 128.0(3) . . ?
N00O C01C S3 118.6(3) . . ?
C00X C01D H01D 121.5 . . ?
C025 C01D C00X 116.9(4) . . ?
C025 C01D H01D 121.5 . . ?
N00K C01E S4 113.7(3) . . ?
N00K C01E N00N 127.8(4) . . ?
N00N C01E S4 118.5(3) . . ?
N7 C01F C01R 121.3(4) . . ?
N7 C01F C01V 121.4(4) . . ?
C01R C01F C01V 117.3(4) . . ?
C00W C01G H01G 118.9 . . ?
C026 C01G C00W 122.2(4) . . ?
C026 C01G H01G 118.9 . . ?
N6 C01H C01S 121.1(4) . . ?
N6 C01H C01X 121.5(4) . . ?
C01S C01H C01X 117.4(4) . . ?
C00S C01I S1 109.8(3) . . ?
C023 C01I S1 129.2(3) . . ?
C023 C01I C00S 121.0(4) . . ?
N9 C01J C01N 121.5(4) . . ?
N9 C01J C01U 121.1(4) . . ?
C01U C01J C01N 117.4(4) . . ?
C019 C01K H01K 119.3 . . ?
C01R C01K C019 121.5(4) . . ?
C01R C01K H01K 119.3 . . ?
C00U C01L H01L 121.6 . . ?
C027 C01L C00U 116.7(4) . . ?
C027 C01L H01L 121.6 . . ?
C011 C01M H01M 119.1 . . ?
C01X C01M C011 121.8(4) . . ?
C01X C01M H01M 119.1 . . ?
C01J C01N H01N 119.5 . . ?
C01Q C01N C01J 121.0(4) . . ?
C01Q C01N H01N 119.5 . . ?
C00V C01O H01O 121.3 . . ?
C020 C01O C00V 117.3(4) . . ?
C020 C01O H01O 121.3 . . ?
C00W C01P H01P 119.1 . . ?
C01W C01P C00W 121.7(4) . . ?
C01W C01P H01P 119.1 . . ?
C018 C01Q H01Q 119.2 . . ?
C01N C01Q C018 121.6(4) . . ?
C01N C01Q H01Q 119.2 . . ?
C01F C01R H01R 119.5 . . ?
C01K C01R C01F 120.9(4) . . ?
C01K C01R H01R 119.5 . . ?
C01H C01S H01S 119.7 . . ?
C021 C01S C01H 120.6(4) . . ?
C021 C01S H01S 119.7 . . ?
C019 C01T H01T 119.0 . . ?
C01V C01T C019 122.0(4) . . ?
C01V C01T H01T 119.0 . . ?
C01A C01U C01J 120.7(4) . . ?
C01A C01U H01U 119.6 . . ?
C01J C01U H01U 119.6 . . ?
C01F C01V H01V 119.7 . . ?
C01T C01V C01F 120.7(4) . . ?
C01T C01V H01V 119.7 . . ?
C017 C01W H01W 119.4 . . ?
C01P C01W C017 121.2(4) . . ?
C01P C01W H01W 119.4 . . ?
C01H C01X H01X 119.6 . . ?
C01M C01X C01H 120.8(4) . . ?
C01M C01X H01X 119.6 . . ?
C014 C01Y H01Y 120.4 . . ?
C028 C01Y C014 119.1(4) . . ?
C028 C01Y H01Y 120.4 . . ?
C00S C01Z H01Z 121.4 . . ?
C029 C01Z C00S 117.1(4) . . ?
C029 C01Z H01Z 121.4 . . ?
C01O C020 H020 119.4 . . ?
C02B C020 C01O 121.2(4) . . ?
C02B C020 H020 119.4 . . ?
C011 C021 H021 118.9 . . ?
C01S C021 C011 122.2(4) . . ?
C01S C021 H021 118.9 . . ?
C013 C022 H022 120.5 . . ?
C02A C022 C013 119.0(4) . . ?
C02A C022 H022 120.5 . . ?
C01I C023 H023 120.5 . . ?
C02C C023 C01I 119.0(4) . . ?
C02C C023 H023 120.5 . . ?
C016 C024 H024 120.8 . . ?
C02B C024 C016 118.5(4) . . ?
C02B C024 H024 120.8 . . ?
C01D C025 H025 118.8 . . ?
C028 C025 C01D 122.5(4) . . ?
C028 C025 H025 118.8 . . ?
C017 C026 H026 119.7 . . ?
C01G C026 C017 120.6(4) . . ?
C01G C026 H026 119.7 . . ?
C01L C027 H027 118.9 . . ?
C02A C027 C01L 122.2(4) . . ?
C02A C027 H027 118.9 . . ?
C01Y C028 C025 120.7(4) . . ?
C01Y C028 H028 119.7 . . ?
C025 C028 H028 119.7 . . ?
C01Z C029 H029 119.2 . . ?
C02C C029 C01Z 121.7(4) . . ?
C02C C029 H029 119.2 . . ?
C022 C02A C027 120.9(4) . . ?
C022 C02A H02A 119.6 . . ?
C027 C02A H02A 119.6 . . ?
C020 C02B H02U 119.0 . . ?
C024 C02B C020 122.0(4) . . ?
C024 C02B H02U 119.0 . . ?
C023 C02C C029 121.3(4) . . ?
C023 C02C H02H 119.3 . . ?
C029 C02C H02H 119.3 . . ?
N9 C02D H02I 109.5 . . ?
N9 C02D H02J 109.5 . . ?
N9 C02D H02K 109.5 . . ?
H02I C02D H02J 109.5 . . ?
H02I C02D H02K 109.5 . . ?
H02J C02D H02K 109.5 . . ?
N7 C02E H02B 109.5 . . ?
N7 C02E H02C 109.5 . . ?
N7 C02E H02D 109.5 . . ?
H02B C02E H02C 109.5 . . ?
H02B C02E H02D 109.5 . . ?
H02C C02E H02D 109.5 . . ?
N9 C02F H02L 109.5 . . ?
N9 C02F H02M 109.5 . . ?
N9 C02F H02N 109.5 . . ?
H02L C02F H02M 109.5 . . ?
H02L C02F H02N 109.5 . . ?
H02M C02F H02N 109.5 . . ?
N8 C02G H02V 109.5 . . ?
N8 C02G H02W 109.5 . . ?
N8 C02G H02X 109.5 . . ?
H02V C02G H02W 109.5 . . ?
H02V C02G H02X 109.5 . . ?
H02W C02G H02X 109.5 . . ?
N8 C02H H02Y 109.5 . . ?
N8 C02H H 109.5 . . ?
N8 C02H HA 109.5 . . ?
H02Y C02H H 109.5 . . ?
H02Y C02H HA 109.5 . . ?
H C02H HA 109.5 . . ?
O2 B3 N00I 106.8(3) . . ?
F2 B3 O2 109.3(4) . . ?
F2 B3 N00I 109.3(4) . . ?
F1 B3 O2 110.1(4) . . ?
F1 B3 F2 110.2(4) . . ?
F1 B3 N00I 111.1(4) . . ?
N7 C02J H02E 109.5 . . ?
N7 C02J H02F 109.5 . . ?
N7 C02J H02G 109.5 . . ?
H02E C02J H02F 109.5 . . ?
H02E C02J H02G 109.5 . . ?
H02F C02J H02G 109.5 . . ?
O5 B02K N00K 107.1(3) . . ?
F3 B02K O5 109.0(4) . . ?
F3 B02K N00K 109.1(4) . . ?
F4 B02K O5 110.3(4) . . ?
F4 B02K F3 110.1(4) . . ?
F4 B02K N00K 111.1(4) . . ?
O4 B02L N00J 106.8(4) . . ?
F6 B02L O4 110.0(4) . . ?
F6 B02L F5 110.5(4) . . ?
F6 B02L N00J 112.1(4) . . ?
F5 B02L O4 108.2(4) . . ?
F5 B02L N00J 109.1(4) . . ?
N6 C02M H02O 109.5 . . ?
N6 C02M H02P 109.5 . . ?
N6 C02M H02Q 109.5 . . ?
H02O C02M H02P 109.5 . . ?
H02O C02M H02Q 109.5 . . ?
H02P C02M H02Q 109.5 . . ?
N6 C02N H02R 109.5 . . ?
N6 C02N H02S 109.5 . . ?
N6 C02N H02T 109.5 . . ?
H02R C02N H02S 109.5 . . ?
H02R C02N H02T 109.5 . . ?
H02S C02N H02T 109.5 . . ?
O1 C02O N00H 106.3(4) . . ?
F8 C02O O1 110.0(4) . . ?
F8 C02O F7 111.1(4) . . ?
F8 C02O N00H 111.4(4) . . ?
F7 C02O O1 108.7(4) . . ?
F7 C02O N00H 109.1(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_230504sunq4_0m
_database_code_depnum_ccdc_archive 'CCDC 2295401'
loop_
_audit_author_name
_audit_author_address
LYX
;JXSNU
China
;
_audit_update_record             
;
2023-09-17 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 B F2 N2 O2 S'
_chemical_formula_sum            'C15 H11 B F2 N2 O2 S'
_chemical_formula_weight         332.13
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.1570(10)
_cell_length_b                   15.2480(7)
_cell_length_c                   13.6954(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.1090(10)
_cell_angle_gamma                90
_cell_volume                     1442.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.458
_cell_measurement_theta_min      2.671
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             680
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7878
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2228
_reflns_number_total             2878
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1677
_refine_ls_restrained_S_all      1.121
_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)+(0.0660P)²+32.5471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3992
_refine_ls_wR_factor_ref         0.4063
_refine_special_details          Twin
_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:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K)
2.b Idealised Me refined as rotating group:
 C00M(H00A,H00F,H00H)
;
_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
S001 S 0.8639(5) 0.6607(2) 0.6061(2) 0.0435(8) Uani 1 1 d . . . . .
F002 F 0.4919(13) 0.5848(5) 0.2707(5) 0.069(2) Uani 1 1 d . . . . .
O003 O 0.6583(14) 0.4687(5) 0.3639(6) 0.053(2) Uani 1 1 d . . . . .
N004 N 0.7445(12) 0.6178(5) 0.4186(6) 0.0319(19) Uani 1 1 d . . . . .
O005 O 0.6536(14) 0.0869(5) 0.5297(7) 0.056(2) Uani 1 1 d . . . . .
F006 F 0.7996(15) 0.5588(5) 0.2656(6) 0.078(3) Uani 1 1 d . . . . .
N007 N 0.7706(13) 0.4991(6) 0.5341(7) 0.039(2) Uani 1 1 d . . . . .
C008 C 0.7717(15) 0.7102(7) 0.4211(8) 0.035(2) Uani 1 1 d . . . . .
C009 C 0.8327(14) 0.7438(7) 0.5162(8) 0.036(2) Uani 1 1 d . . . . .
C00A C 0.7109(16) 0.4459(7) 0.4588(8) 0.036(2) Uani 1 1 d . . . . .
C00B C 0.8652(16) 0.8317(8) 0.5316(9) 0.043(3) Uani 1 1 d . . . . .
H00B H 0.911707 0.853999 0.596603 0.052 Uiso 1 1 calc R U . . .
C00C C 0.7364(17) 0.7633(7) 0.3374(8) 0.042(3) Uani 1 1 d . . . . .
H00C H 0.693045 0.739831 0.272807 0.051 Uiso 1 1 calc R U . . .
C00D C 0.7672(19) 0.8542(7) 0.3514(9) 0.047(3) Uani 1 1 d . . . . .
H00D H 0.747036 0.891440 0.295882 0.057 Uiso 1 1 calc R U . . .
C00E C 0.8275(17) 0.8873(8) 0.4482(9) 0.045(3) Uani 1 1 d . . . . .
H00E H 0.843211 0.947485 0.457804 0.054 Uiso 1 1 calc R U . . .
C00F C 0.6683(17) 0.1744(8) 0.5212(10) 0.046(3) Uani 1 1 d . . . . .
C00G C 0.7436(17) 0.3208(7) 0.5780(9) 0.042(3) Uani 1 1 d . . . . .
H00G H 0.787794 0.359667 0.631357 0.050 Uiso 1 1 calc R U . . .
C00H C 0.6917(17) 0.3511(7) 0.4797(8) 0.041(3) Uani 1 1 d . . . . .
C00I C 0.6294(18) 0.2928(8) 0.4015(9) 0.048(3) Uani 1 1 d . . . . .
H00I H 0.594514 0.313364 0.335288 0.058 Uiso 1 1 calc R U . . .
C00J C 0.7295(16) 0.2325(8) 0.5965(9) 0.044(3) Uani 1 1 d . . . . .
H00J H 0.763450 0.212554 0.662938 0.052 Uiso 1 1 calc R U . . .
C00K C 0.6179(19) 0.2043(8) 0.4196(9) 0.051(3) Uani 1 1 d . . . . .
H00K H 0.577823 0.165039 0.366299 0.061 Uiso 1 1 calc R U . . .
C00L C 0.7858(16) 0.5848(8) 0.5130(9) 0.045(3) Uani 1 1 d . . . . .
C00M C 0.700(2) 0.0492(9) 0.6311(11) 0.067(4) Uani 1 1 d . . . . .
H00A H 0.719806 -0.012851 0.627026 0.100 Uiso 1 1 calc R U . . .
H00F H 0.595586 0.059809 0.661395 0.100 Uiso 1 1 calc R U . . .
H00H H 0.816278 0.075780 0.671730 0.100 Uiso 1 1 calc R U . . .
B00N B 0.668(2) 0.5583(9) 0.3250(10) 0.046(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
S001 C009 1.739(11) . ?
S001 C00L 1.705(13) . ?
F002 B00N 1.348(16) . ?
O003 C00A 1.302(13) . ?
O003 B00N 1.475(16) . ?
N004 C008 1.422(13) . ?
N004 C00L 1.346(13) . ?
N004 B00N 1.548(15) . ?
O005 C00F 1.345(14) . ?
O005 C00M 1.459(15) . ?
F006 B00N 1.396(17) . ?
N007 C00A 1.293(13) . ?
N007 C00L 1.350(15) . ?
C008 C009 1.362(14) . ?
C008 C00C 1.372(15) . ?
C009 C00B 1.367(15) . ?
C00A C00H 1.488(15) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.391(16) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.407(15) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.378(16) . ?
C00E H00E 0.9300 . ?
C00F C00J 1.343(16) . ?
C00F C00K 1.419(17) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.379(15) . ?
C00G C00J 1.379(16) . ?
C00H C00I 1.374(16) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.378(17) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00M H00A 0.9600 . ?
C00M H00F 0.9600 . ?
C00M H00H 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
C00L S001 C009 90.5(5) . . ?
C00A O003 B00N 125.4(9) . . ?
C008 N004 B00N 128.1(9) . . ?
C00L N004 C008 110.6(9) . . ?
C00L N004 B00N 121.2(10) . . ?
C00F O005 C00M 118.0(11) . . ?
C00A N007 C00L 117.7(10) . . ?
C009 C008 N004 113.8(10) . . ?
C009 C008 C00C 121.4(10) . . ?
C00C C008 N004 124.8(9) . . ?
C008 C009 S001 110.7(8) . . ?
C008 C009 C00B 121.0(11) . . ?
C00B C009 S001 128.3(9) . . ?
O003 C00A C00H 115.8(9) . . ?
N007 C00A O003 125.3(10) . . ?
N007 C00A C00H 118.9(10) . . ?
C009 C00B H00B 120.6 . . ?
C009 C00B C00E 118.8(10) . . ?
C00E C00B H00B 120.6 . . ?
C008 C00C H00C 120.7 . . ?
C008 C00C C00D 118.6(10) . . ?
C00D C00C H00C 120.7 . . ?
C00C C00D H00D 120.3 . . ?
C00E C00D C00C 119.3(11) . . ?
C00E C00D H00D 120.3 . . ?
C00B C00E H00E 119.6 . . ?
C00D C00E C00B 120.8(11) . . ?
C00D C00E H00E 119.6 . . ?
O005 C00F C00K 113.5(11) . . ?
C00J C00F O005 127.2(12) . . ?
C00J C00F C00K 119.3(11) . . ?
C00H C00G H00G 120.3 . . ?
C00H C00G C00J 119.5(11) . . ?
C00J C00G H00G 120.3 . . ?
C00G C00H C00A 119.9(10) . . ?
C00I C00H C00A 120.4(10) . . ?
C00I C00H C00G 119.6(11) . . ?
C00H C00I H00I 119.5 . . ?
C00H C00I C00K 121.0(11) . . ?
C00K C00I H00I 119.5 . . ?
C00F C00J C00G 121.9(11) . . ?
C00F C00J H00J 119.1 . . ?
C00G C00J H00J 119.1 . . ?
C00F C00K H00K 120.7 . . ?
C00I C00K C00F 118.7(11) . . ?
C00I C00K H00K 120.7 . . ?
N004 C00L S001 114.3(9) . . ?
N004 C00L N007 123.9(11) . . ?
N007 C00L S001 121.8(9) . . ?
O005 C00M H00A 109.5 . . ?
O005 C00M H00F 109.5 . . ?
O005 C00M H00H 109.5 . . ?
H00A C00M H00F 109.5 . . ?
H00A C00M H00H 109.5 . . ?
H00F C00M H00H 109.5 . . ?
F002 B00N O003 110.6(11) . . ?
F002 B00N N004 111.0(10) . . ?
F002 B00N F006 110.6(11) . . ?
O003 B00N N004 106.5(9) . . ?
F006 B00N O003 108.6(10) . . ?
F006 B00N N004 109.4(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
S001 C009 C00B C00E -179.0(9) . . . . ?
O003 C00A C00H C00G -179.9(10) . . . . ?
O003 C00A C00H C00I 2.6(17) . . . . ?
N004 C008 C009 S001 1.4(12) . . . . ?
N004 C008 C009 C00B -179.9(10) . . . . ?
N004 C008 C00C C00D 179.1(11) . . . . ?
O005 C00F C00J C00G 178.1(12) . . . . ?
O005 C00F C00K C00I -179.3(12) . . . . ?
N007 C00A C00H C00G -2.2(17) . . . . ?
N007 C00A C00H C00I -179.7(11) . . . . ?
C008 N004 C00L S001 -1.9(11) . . . . ?
C008 N004 C00L N007 179.1(10) . . . . ?
C008 N004 B00N F002 -56.7(16) . . . . ?
C008 N004 B00N O003 -177.2(10) . . . . ?
C008 N004 B00N F006 65.7(15) . . . . ?
C008 C009 C00B C00E 2.5(17) . . . . ?
C008 C00C C00D C00E -1.4(19) . . . . ?
C009 S001 C00L N004 2.3(9) . . . . ?
C009 S001 C00L N007 -178.7(10) . . . . ?
C009 C008 C00C C00D 0.9(18) . . . . ?
C009 C00B C00E C00D -3.0(18) . . . . ?
C00A O003 B00N F002 -122.8(12) . . . . ?
C00A O003 B00N N004 -2.0(17) . . . . ?
C00A O003 B00N F006 115.7(12) . . . . ?
C00A N007 C00L S001 -179.7(8) . . . . ?
C00A N007 C00L N004 -0.8(17) . . . . ?
C00A C00H C00I C00K 177.5(12) . . . . ?
C00C C008 C009 S001 179.8(9) . . . . ?
C00C C008 C009 C00B -1.5(17) . . . . ?
C00C C00D C00E C00B 2.5(19) . . . . ?
C00G C00H C00I C00K 0.0(19) . . . . ?
C00H C00G C00J C00F 0.7(19) . . . . ?
C00H C00I C00K C00F 1(2) . . . . ?
C00J C00F C00K C00I -1.4(19) . . . . ?
C00J C00G C00H C00A -178.5(11) . . . . ?
C00J C00G C00H C00I -1.0(18) . . . . ?
C00K C00F C00J C00G 0.5(19) . . . . ?
C00L S001 C009 C008 -2.0(8) . . . . ?
C00L S001 C009 C00B 179.3(11) . . . . ?
C00L N004 C008 C009 0.2(13) . . . . ?
C00L N004 C008 C00C -178.0(11) . . . . ?
C00L N004 B00N F002 119.7(12) . . . . ?
C00L N004 B00N O003 -0.7(15) . . . . ?
C00L N004 B00N F006 -117.9(11) . . . . ?
C00L N007 C00A O003 -2.2(18) . . . . ?
C00L N007 C00A C00H -179.7(10) . . . . ?
C00M O005 C00F C00J 2.9(19) . . . . ?
C00M O005 C00F C00K -179.4(11) . . . . ?
B00N O003 C00A N007 4(2) . . . . ?
B00N O003 C00A C00H -178.7(11) . . . . ?
B00N N004 C008 C009 177.0(10) . . . . ?
B00N N004 C008 C00C -1.3(18) . . . . ?
B00N N004 C00L S001 -178.9(9) . . . . ?
B00N N004 C00L N007 2.1(17) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
