# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ZHL
_database_code_depnum_ccdc_archive 'CCDC 1960328'
loop_
_audit_author_name
_audit_author_address
'Yuqi Hou'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-10-20 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H40 B F2 N3 O S'
_chemical_formula_weight         695.65

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   32.320(4)
_cell_length_b                   16.5482(18)
_cell_length_c                   16.796(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.803(2)
_cell_angle_gamma                90
_cell_volume                     7872.0(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    5193
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.43

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   0.937
_exptl_transmission_factor_max   0.959
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28146
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         27.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8950
_reflns_number_gt                4426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8950
_refine_ls_number_parameters     460
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.2304
_refine_ls_R_factor_gt           0.1397
_refine_ls_wR_factor_ref         0.4301
_refine_ls_wR_factor_gt          0.3812
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_restrained_S_all      1.365
_refine_ls_shift/su_max          0.001
_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
S S 0.72291(5) 0.51588(8) 1.05807(8) 0.0530(4) Uani 1 1 d . . . . .
B B 0.59787(19) 0.2692(3) 0.6105(4) 0.0501(15) Uani 1 1 d . . . . .
F1 F 0.55763(11) 0.2470(2) 0.6133(3) 0.0941(13) Uani 1 1 d . . . . .
F2 F 0.59888(12) 0.23515(18) 0.5359(2) 0.0825(11) Uani 1 1 d . . . . .
N1 N 0.60093(12) 0.3617(2) 0.6067(3) 0.0449(10) Uani 1 1 d . . . . .
N2 N 0.64217(13) 0.2413(2) 0.6984(3) 0.0487(10) Uani 1 1 d . . . . .
N3 N 0.80352(14) 0.5757(3) 1.0377(3) 0.0656(13) Uani 1 1 d . . . . .
C1 C 0.63578(15) 0.4104(3) 0.6732(3) 0.0457(11) Uani 1 1 d . . . . .
C2 C 0.62467(17) 0.4935(3) 0.6452(3) 0.0502(12) Uani 1 1 d . . . . .
C3 C 0.65086(19) 0.5666(3) 0.6914(4) 0.0663(16) Uani 1 1 d . . . . .
H3A H 0.677695 0.552020 0.748153 0.099 Uiso 1 1 calc R U . . .
H3B H 0.661363 0.593635 0.653817 0.099 Uiso 1 1 calc R U . . .
H3C H 0.630671 0.601958 0.702602 0.099 Uiso 1 1 calc R U . . .
C4 C 0.58468(17) 0.4913(3) 0.5632(4) 0.0551(13) Uani 1 1 d . . . . .
H4A H 0.569418 0.536364 0.528167 0.066 Uiso 1 1 calc R U . . .
C5 C 0.56991(15) 0.4107(3) 0.5393(3) 0.0496(12) Uani 1 1 d . . . . .
C6 C 0.53001(16) 0.3808(3) 0.4580(3) 0.0537(13) Uani 1 1 d . . . . .
H6A H 0.524439 0.325377 0.452457 0.064 Uiso 1 1 calc R U . . .
C7 C 0.50098(16) 0.4281(3) 0.3910(3) 0.0572(14) Uani 1 1 d . . . . .
H7A H 0.505007 0.483445 0.401781 0.069 Uiso 1 1 calc R U . . .
C8 C 0.46364(17) 0.4037(4) 0.3029(4) 0.0583(14) Uani 1 1 d . . . . .
C9 C 0.43837(19) 0.4657(4) 0.2393(4) 0.0730(17) Uani 1 1 d . . . . .
H9A H 0.444377 0.520070 0.254630 0.088 Uiso 1 1 calc R U . . .
C10 C 0.4041(2) 0.4413(6) 0.1527(4) 0.097(2) Uani 1 1 d . . . . .
H10A H 0.387068 0.480883 0.110151 0.117 Uiso 1 1 calc R U . . .
C11 C 0.3944(2) 0.3629(5) 0.1277(4) 0.086(2) Uani 1 1 d . . . . .
H11A H 0.370440 0.348831 0.070220 0.103 Uiso 1 1 calc R U . . .
C12 C 0.4206(2) 0.3053(5) 0.1889(5) 0.100(2) Uani 1 1 d . . . . .
H12A H 0.416027 0.251124 0.172109 0.120 Uiso 1 1 calc R U . . .
C13 C 0.4536(2) 0.3265(4) 0.2753(5) 0.088(2) Uani 1 1 d . . . . .
H13A H 0.469771 0.285610 0.316696 0.106 Uiso 1 1 calc R U . . .
C14 C 0.67686(15) 0.2913(3) 0.7602(3) 0.0432(11) Uani 1 1 d . . . . .
C15 C 0.71295(18) 0.2423(3) 0.8253(4) 0.0563(13) Uani 1 1 d . . . . .
C16 C 0.76087(19) 0.2658(4) 0.9029(4) 0.0728(18) Uani 1 1 d . . . . .
H16A H 0.763622 0.323605 0.906250 0.109 Uiso 1 1 calc R U . . .
H16B H 0.764051 0.245148 0.958953 0.109 Uiso 1 1 calc R U . . .
H16C H 0.785267 0.243485 0.892432 0.109 Uiso 1 1 calc R U . . .
C17 C 0.69844(18) 0.1643(3) 0.8032(4) 0.0623(15) Uani 1 1 d . . . . .
H17A H 0.715055 0.118913 0.835497 0.075 Uiso 1 1 calc R U . . .
C18 C 0.65433(17) 0.1631(3) 0.7237(3) 0.0505(12) Uani 1 1 d . . . . .
C19 C 0.62575(18) 0.0961(3) 0.6765(4) 0.0571(13) Uani 1 1 d . . . . .
H19A H 0.596231 0.106325 0.627094 0.068 Uiso 1 1 calc R U . . .
C20 C 0.63860(18) 0.0190(3) 0.6986(4) 0.0571(13) Uani 1 1 d . . . . .
H20A H 0.668311 0.010091 0.748078 0.068 Uiso 1 1 calc R U . . .
C21 C 0.61084(18) -0.0526(3) 0.6533(3) 0.0556(13) Uani 1 1 d . . . . .
C22 C 0.6336(2) -0.1261(3) 0.6721(4) 0.0791(19) Uani 1 1 d . . . . .
H22A H 0.665573 -0.128447 0.713950 0.095 Uiso 1 1 calc R U . . .
C23 C 0.6103(3) -0.1963(4) 0.6308(6) 0.104(3) Uani 1 1 d . . . . .
H23A H 0.626078 -0.245555 0.645950 0.125 Uiso 1 1 calc R U . . .
C24 C 0.5638(3) -0.1928(4) 0.5676(6) 0.109(2) Uani 1 1 d . . . . .
H24A H 0.548584 -0.239225 0.535787 0.130 Uiso 1 1 calc R U . . .
C25 C 0.5387(3) -0.1206(4) 0.5498(6) 0.116(3) Uani 1 1 d . . . . .
H25A H 0.506244 -0.119140 0.511262 0.139 Uiso 1 1 calc R U . . .
C26 C 0.5639(2) -0.0503(4) 0.5918(5) 0.097(2) Uani 1 1 d . . . . .
H26A H 0.548212 -0.000885 0.577453 0.116 Uiso 1 1 calc R U . . .
C27 C 0.67312(15) 0.3748(3) 0.7500(3) 0.0427(11) Uani 1 1 d . . . . .
C28 C 0.70845(15) 0.4282(3) 0.8221(3) 0.0449(11) Uani 1 1 d . . . . .
C29 C 0.70121(15) 0.4475(3) 0.8958(3) 0.0440(11) Uani 1 1 d . . . . .
H29A H 0.674737 0.427236 0.897261 0.053 Uiso 1 1 calc R U . . .
C30 C 0.73214(15) 0.4953(3) 0.9655(3) 0.0414(11) Uani 1 1 d . . . . .
C31 C 0.77156(16) 0.5272(3) 0.9641(3) 0.0493(12) Uani 1 1 d . . . . .
C32 C 0.77803(17) 0.5096(3) 0.8893(4) 0.0588(14) Uani 1 1 d . . . . .
H32A H 0.803495 0.531958 0.885765 0.071 Uiso 1 1 calc R U . . .
C33 C 0.74709(17) 0.4597(3) 0.8211(3) 0.0567(13) Uani 1 1 d . . . . .
H33A H 0.752692 0.447220 0.773103 0.068 Uiso 1 1 calc R U . . .
C34 C 0.74545(17) 0.6140(3) 1.0811(3) 0.0472(12) Uani 1 1 d . . . . .
C35 C 0.7250(2) 0.6715(3) 1.1129(3) 0.0644(15) Uani 1 1 d . . . . .
H35A H 0.698033 0.658601 1.116720 0.077 Uiso 1 1 calc R U . . .
C36 C 0.7449(2) 0.7472(4) 1.1383(4) 0.0751(18) Uani 1 1 d . . . . .
H36A H 0.732044 0.784658 1.161572 0.090 Uiso 1 1 calc R U . . .
C37 C 0.7824(2) 0.7668(3) 1.1296(4) 0.0753(19) Uani 1 1 d . . . . .
H37A H 0.795733 0.817805 1.147807 0.090 Uiso 1 1 calc R U . . .
C38 C 0.80263(19) 0.7122(3) 1.0937(3) 0.0610(15) Uani 1 1 d . . . . .
H38A H 0.827845 0.728195 1.085306 0.073 Uiso 1 1 calc R U . . .
C39 C 0.78461(18) 0.6341(3) 1.0707(3) 0.0540(13) Uani 1 1 d . . . . .
C40 C 0.85117(18) 0.5881(4) 1.0496(5) 0.087(2) Uani 1 1 d D U . . .
H40A H 0.866854 0.631481 1.092602 0.105 Uiso 1 1 calc R U . . .
H40B H 0.849337 0.602841 0.992063 0.105 Uiso 1 1 calc R U . . .
C41 C 0.8796(3) 0.5076(6) 1.0857(8) 0.179(5) Uani 1 1 d D U . . .
H41A H 0.875319 0.486524 1.135169 0.215 Uiso 1 1 calc R U . . .
H41B H 0.868020 0.467609 1.037502 0.215 Uiso 1 1 calc R U . . .
C42 C 0.9323(4) 0.5242(11) 1.1192(12) 0.341(10) Uani 1 1 d D U . . .
H42A H 0.946934 0.556427 1.174235 0.410 Uiso 1 1 calc R U . . .
H42B H 0.938265 0.547957 1.072866 0.410 Uiso 1 1 calc R U . . .
C43 C 0.9467(8) 0.4301(13) 1.137(3) 0.78(4) Uani 1 1 d D U . . .
H43A H 0.980052 0.424584 1.159623 1.170 Uiso 1 1 calc R U . . .
H43B H 0.938520 0.409005 1.180879 1.170 Uiso 1 1 calc R U . . .
H43C H 0.929988 0.400669 1.081117 1.170 Uiso 1 1 calc R U . . .
O1W O 0.6115(3) 0.3116(7) 0.9219(6) 0.345(5) Uani 1 1 d . . . . .
H1WA H 0.586633 0.335444 0.914528 0.518 Uiso 1 1 d R U . . .
H1WB H 0.614233 0.266654 0.948480 0.518 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C34 1.745(5) . ?
S C30 1.752(5) . ?
B F1 1.374(7) . ?
B F2 1.389(7) . ?
B N1 1.538(7) . ?
B N2 1.552(7) . ?
N1 C5 1.360(6) . ?
N1 C1 1.398(5) . ?
N2 C18 1.359(6) . ?
N2 C14 1.377(5) . ?
N3 C39 1.395(7) . ?
N3 C31 1.417(6) . ?
N3 C40 1.469(7) . ?
C1 C27 1.403(6) . ?
C1 C2 1.440(6) . ?
C2 C4 1.362(7) . ?
C2 C3 1.466(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.409(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.441(6) . ?
C6 C7 1.320(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.446(7) . ?
C7 H7A 0.9300 . ?
C8 C13 1.345(9) . ?
C8 C9 1.421(8) . ?
C9 C10 1.398(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.353(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.357(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.369(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C27 1.391(6) . ?
C14 C15 1.409(6) . ?
C15 C17 1.363(7) . ?
C15 C16 1.517(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.408(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.416(7) . ?
C19 C20 1.338(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.460(7) . ?
C20 H20A 0.9300 . ?
C21 C26 1.365(8) . ?
C21 C22 1.377(7) . ?
C22 C23 1.376(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.359(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.394(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.400(9) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.490(6) . ?
C28 C33 1.361(7) . ?
C28 C29 1.403(6) . ?
C29 C30 1.367(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.389(7) . ?
C31 C32 1.400(7) . ?
C32 C33 1.376(7) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C39 1.398(7) . ?
C34 C35 1.402(7) . ?
C35 C36 1.379(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.330(9) . ?
C36 H36A 0.9300 . ?
C37 C38 1.409(9) . ?
C37 H37A 0.9300 . ?
C38 C39 1.393(7) . ?
C38 H38A 0.9300 . ?
C40 C41 1.565(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.542(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.611(17) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8500 . ?

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
C34 S C30 98.4(2) . . ?
F1 B F2 110.9(4) . . ?
F1 B N1 110.4(4) . . ?
F2 B N1 109.7(5) . . ?
F1 B N2 110.0(5) . . ?
F2 B N2 109.0(4) . . ?
N1 B N2 106.7(4) . . ?
C5 N1 C1 108.0(4) . . ?
C5 N1 B 126.3(4) . . ?
C1 N1 B 125.8(4) . . ?
C18 N2 C14 109.2(4) . . ?
C18 N2 B 125.2(4) . . ?
C14 N2 B 125.5(4) . . ?
C39 N3 C31 117.7(4) . . ?
C39 N3 C40 118.7(4) . . ?
C31 N3 C40 118.3(5) . . ?
N1 C1 C27 119.8(4) . . ?
N1 C1 C2 108.1(4) . . ?
C27 C1 C2 132.1(4) . . ?
C4 C2 C1 105.8(4) . . ?
C4 C2 C3 125.5(4) . . ?
C1 C2 C3 128.7(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 109.8(4) . . ?
C2 C4 H4A 125.1 . . ?
C5 C4 H4A 125.1 . . ?
N1 C5 C4 108.4(4) . . ?
N1 C5 C6 123.2(4) . . ?
C4 C5 C6 128.4(4) . . ?
C7 C6 C5 123.2(5) . . ?
C7 C6 H6A 118.4 . . ?
C5 C6 H6A 118.4 . . ?
C6 C7 C8 127.3(5) . . ?
C6 C7 H7A 116.3 . . ?
C8 C7 H7A 116.3 . . ?
C13 C8 C9 118.1(5) . . ?
C13 C8 C7 124.3(5) . . ?
C9 C8 C7 117.5(5) . . ?
C10 C9 C8 116.9(6) . . ?
C10 C9 H9A 121.5 . . ?
C8 C9 H9A 121.5 . . ?
C11 C10 C9 123.3(7) . . ?
C11 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 H11A 121.0 . . ?
C12 C11 H11A 121.0 . . ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C8 C13 C12 123.0(6) . . ?
C8 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
N2 C14 C27 120.9(4) . . ?
N2 C14 C15 108.0(4) . . ?
C27 C14 C15 131.1(4) . . ?
C17 C15 C14 106.6(4) . . ?
C17 C15 C16 123.5(5) . . ?
C14 C15 C16 129.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 109.2(5) . . ?
C15 C17 H17A 125.4 . . ?
C18 C17 H17A 125.4 . . ?
N2 C18 C17 107.0(4) . . ?
N2 C18 C19 123.9(4) . . ?
C17 C18 C19 129.1(5) . . ?
C20 C19 C18 124.1(5) . . ?
C20 C19 H19A 118.0 . . ?
C18 C19 H19A 118.0 . . ?
C19 C20 C21 126.8(5) . . ?
C19 C20 H20A 116.6 . . ?
C21 C20 H20A 116.6 . . ?
C26 C21 C22 118.3(5) . . ?
C26 C21 C20 123.5(5) . . ?
C22 C21 C20 118.1(5) . . ?
C23 C22 C21 121.9(6) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 121.0(6) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C24 C25 C26 117.8(7) . . ?
C24 C25 H25A 121.1 . . ?
C26 C25 H25A 121.1 . . ?
C21 C26 C25 121.5(6) . . ?
C21 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C14 C27 C1 121.1(4) . . ?
C14 C27 C28 120.1(4) . . ?
C1 C27 C28 118.8(4) . . ?
C33 C28 C29 117.9(4) . . ?
C33 C28 C27 124.4(4) . . ?
C29 C28 C27 117.6(4) . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 S 120.4(4) . . ?
C31 C30 S 119.4(3) . . ?
C30 C31 C32 118.1(4) . . ?
C30 C31 N3 119.3(5) . . ?
C32 C31 N3 122.6(5) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C28 C33 C32 121.5(5) . . ?
C28 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C39 C34 C35 120.4(5) . . ?
C39 C34 S 120.0(4) . . ?
C35 C34 S 119.6(4) . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C37 C36 C35 120.0(6) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 121.8(5) . . ?
C36 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
C39 C38 C37 119.7(6) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C38 C39 N3 123.3(5) . . ?
C38 C39 C34 118.0(5) . . ?
N3 C39 C34 118.8(4) . . ?
N3 C40 C41 108.3(6) . . ?
N3 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
N3 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C42 C41 C40 109.2(9) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 C43 93.7(13) . . ?
C41 C42 H42A 113.0 . . ?
C43 C42 H42A 113.0 . . ?
C41 C42 H42B 113.0 . . ?
C43 C42 H42B 113.0 . . ?
H42A C42 H42B 110.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?

_refine_diff_density_max         1.896
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1960330'
loop_
_audit_author_name
_audit_author_address
'Yuqi Hou'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-10-20 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-14
_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         'C45 H42 B F2 N3 O2 S'
_chemical_formula_sum            'C45 H42 B F2 N3 O2 S'
_chemical_formula_weight         737.68
_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                   8.3719(8)
_cell_length_b                   11.6265(12)
_cell_length_c                   21.171(2)
_cell_angle_alpha                91.635(8)
_cell_angle_beta                 97.842(7)
_cell_angle_gamma                102.352(7)
_cell_volume                     1990.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1319
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1148 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.7613.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14814
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         1.796
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                3198
_reflns_number_total             8501
_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 V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      0.957
_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)+(0.1049P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01B(H01G,H01H), C01G(H01Q,H01R), C01H(H01S,H01T)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00F(H00F), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C017(H017),
 C019(H019), C01C(H01I), C01D(H01J)
2.c Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C018(H01D,H01E,H01F), C01E(H01K,H01L,H01M), C01F(H01N,
 H01O,H01P), C01I(H01U,H01V,H01W)
;
_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 0.77355(12) -0.10723(9) 0.25736(6) 0.0691(4) Uani 1 1 d . . . . .
F002 F 0.3437(2) 0.4664(2) 0.31368(11) 0.0718(7) Uani 1 1 d . . . . .
F003 F 0.5280(3) 0.61299(18) 0.27801(11) 0.0708(7) Uani 1 1 d . . . . .
N004 N 0.6324(4) 0.4691(3) 0.34168(17) 0.0576(9) Uani 1 1 d . . . . .
N005 N 0.4924(3) 0.4171(3) 0.23089(16) 0.0536(8) Uani 1 1 d . . . . .
N006 N 1.1107(4) -0.0004(3) 0.22828(19) 0.0743(11) Uani 1 1 d . . . . .
O007 O -0.4331(4) 0.6397(3) 0.06852(18) 0.1055(12) Uani 1 1 d . . . . .
C008 C 0.7667(4) 0.1250(3) 0.26983(19) 0.0555(10) Uani 1 1 d . . . . .
H008 H 0.661936 0.097996 0.280863 0.067 Uiso 1 1 calc R . . . .
C009 C 0.8252(4) 0.2448(3) 0.2655(2) 0.0572(11) Uani 1 1 d . . . . .
C00A C 0.8614(4) 0.0444(3) 0.25796(19) 0.0542(10) Uani 1 1 d . . . . .
C00B C 0.7181(4) 0.3294(3) 0.2740(2) 0.0585(11) Uani 1 1 d . . . . .
O00C O 0.3585(5) 0.9923(3) 0.60047(18) 0.1153(13) Uani 1 1 d . . . . .
C00D C 0.6008(5) 0.3440(3) 0.2230(2) 0.0558(10) Uani 1 1 d . . . . .
C00E C 0.7329(4) 0.3907(3) 0.3332(2) 0.0596(11) Uani 1 1 d . . . . .
C00F C 0.2540(5) 0.4729(4) 0.1677(2) 0.0611(11) Uani 1 1 d . . . . .
H00F H 0.253669 0.530868 0.198818 0.073 Uiso 1 1 calc R . . . .
C00G C 1.1029(5) -0.1033(4) 0.2630(2) 0.0645(11) Uani 1 1 d . . . . .
C00H C 1.0218(5) 0.0839(3) 0.2436(2) 0.0608(11) Uani 1 1 d . . . . .
C00I C 0.9536(5) -0.1591(3) 0.2818(2) 0.0607(11) Uani 1 1 d . . . . .
C00J C -0.0139(5) 0.5026(4) 0.1099(2) 0.0617(11) Uani 1 1 d . . . . .
C00K C 0.6684(5) 0.5137(4) 0.4038(2) 0.0640(11) Uani 1 1 d . . . . .
C00L C 0.5642(5) 0.2947(4) 0.1589(2) 0.0653(11) Uani 1 1 d . . . . .
C00M C 1.0835(5) 0.2044(4) 0.2445(2) 0.0737(13) Uani 1 1 d . . . . .
H00M H 1.192420 0.232622 0.238106 0.088 Uiso 1 1 calc R . . . .
C00N C 0.9876(5) 0.2828(4) 0.2545(2) 0.0734(13) Uani 1 1 d . . . . .
H00N H 1.031913 0.363216 0.253981 0.088 Uiso 1 1 calc R . . . .
C00O C 0.1305(5) 0.4512(4) 0.1192(2) 0.0669(12) Uani 1 1 d . . . . .
H00O H 0.137452 0.396400 0.087436 0.080 Uiso 1 1 calc R . . . .
C00P C 0.5899(5) 0.5995(4) 0.4279(2) 0.0688(12) Uani 1 1 d . . . . .
H00P H 0.515711 0.628540 0.399327 0.083 Uiso 1 1 calc R . . . .
C00Q C -0.1296(5) 0.4688(4) 0.0544(2) 0.0684(12) Uani 1 1 d . . . . .
H00Q H -0.112876 0.413105 0.025010 0.082 Uiso 1 1 calc R . . . .
C00R C 0.8343(5) 0.3859(4) 0.3927(2) 0.0679(12) Uani 1 1 d . . . . .
C00S C -0.2650(5) 0.5157(4) 0.0426(2) 0.0714(13) Uani 1 1 d . . . . .
H00S H -0.339480 0.491979 0.005412 0.086 Uiso 1 1 calc R . . . .
C00T C -0.2929(5) 0.5975(4) 0.0851(2) 0.0723(13) Uani 1 1 d . . . . .
C00U C 0.5425(5) 0.7306(4) 0.5159(2) 0.0708(12) Uani 1 1 d . . . . .
C00V C 0.3880(5) 0.4128(3) 0.1751(2) 0.0603(11) Uani 1 1 d . . . . .
C00W C 1.2412(5) -0.1527(4) 0.2795(2) 0.0801(14) Uani 1 1 d . . . . .
H00W H 1.343561 -0.115805 0.269254 0.096 Uiso 1 1 calc R . . . .
C00X C 0.6157(5) 0.6408(4) 0.4887(2) 0.0716(12) Uani 1 1 d . . . . .
H00X H 0.688095 0.609131 0.516685 0.086 Uiso 1 1 calc R . . . .
C00Y C 0.4323(5) 0.3370(4) 0.1305(2) 0.0721(12) Uani 1 1 d . . . . .
H00Y H 0.380585 0.318575 0.088641 0.086 Uiso 1 1 calc R . . . .
C00Z C -0.1847(5) 0.6309(4) 0.1405(2) 0.0833(15) Uani 1 1 d . . . . .
H00Z H -0.204889 0.684685 0.170129 0.100 Uiso 1 1 calc R . . . .
C010 C -0.0458(5) 0.5844(4) 0.1522(2) 0.0799(14) Uani 1 1 d . . . . .
H010 H 0.028148 0.608764 0.189471 0.096 Uiso 1 1 calc R . . . .
C011 C 0.7941(5) 0.4629(4) 0.4347(2) 0.0768(14) Uani 1 1 d . . . . .
H011 H 0.842319 0.479206 0.477128 0.092 Uiso 1 1 calc R . . . .
C012 C 1.2248(7) -0.2557(5) 0.3109(3) 0.0913(16) Uani 1 1 d . . . . .
H012 H 1.316152 -0.289290 0.319817 0.110 Uiso 1 1 calc R . . . .
B013 B 0.4966(5) 0.4944(4) 0.2913(2) 0.0550(12) Uani 1 1 d . . . . .
C014 C 0.5975(6) 0.7753(4) 0.5789(2) 0.0813(14) Uani 1 1 d . . . . .
H014 H 0.677916 0.745109 0.603651 0.098 Uiso 1 1 calc R . . . .
C015 C 0.9431(6) -0.2597(4) 0.3157(2) 0.0803(14) Uani 1 1 d . . . . .
H015 H 0.843721 -0.293625 0.329381 0.096 Uiso 1 1 calc R . . . .
C016 C 0.9626(5) 0.3142(4) 0.4086(2) 0.0932(16) Uani 1 1 d . . . . .
H01A H 0.918740 0.234200 0.392211 0.140 Uiso 1 1 calc GR . . . .
H01B H 0.991956 0.316002 0.454104 0.140 Uiso 1 1 calc GR . . . .
H01C H 1.058927 0.346755 0.389610 0.140 Uiso 1 1 calc GR . . . .
C017 C 0.4177(6) 0.7756(5) 0.4818(2) 0.0919(16) Uani 1 1 d . . . . .
H017 H 0.376915 0.746404 0.439996 0.110 Uiso 1 1 calc R . . . .
C018 C 0.6487(6) 0.2129(4) 0.1252(2) 0.0823(14) Uani 1 1 d . . . . .
H01D H 0.765588 0.245362 0.130774 0.124 Uiso 1 1 calc GR . . . .
H01E H 0.605926 0.204602 0.080459 0.124 Uiso 1 1 calc GR . . . .
H01F H 0.628111 0.137000 0.142954 0.124 Uiso 1 1 calc GR . . . .
C019 C 1.0771(7) -0.3107(5) 0.3295(3) 0.0937(16) Uani 1 1 d . . . . .
H019 H 1.068159 -0.380139 0.350745 0.112 Uiso 1 1 calc R . . . .
C01A C 0.4134(7) 0.9054(5) 0.5698(3) 0.0899(15) Uani 1 1 d . . . . .
C01B C 1.2416(6) 0.0335(4) 0.1889(3) 0.0947(17) Uani 1 1 d . . . . .
H01G H 1.348037 0.046050 0.215813 0.114 Uiso 1 1 calc R . . . .
H01H H 1.232384 0.107538 0.170314 0.114 Uiso 1 1 calc R . . . .
C01C C 0.5356(6) 0.8626(5) 0.6051(2) 0.0923(16) Uani 1 1 d . . . . .
H01I H 0.576277 0.892729 0.646742 0.111 Uiso 1 1 calc R . . . .
C01D C 0.3529(6) 0.8621(5) 0.5080(2) 0.0963(17) Uani 1 1 d . . . . .
H01J H 0.269374 0.890765 0.484330 0.116 Uiso 1 1 calc R . . . .
C01E C -0.4694(6) 0.7256(5) 0.1100(3) 0.118(2) Uani 1 1 d . . . . .
H01K H -0.576486 0.739709 0.094812 0.177 Uiso 1 1 calc GR . . . .
H01L H -0.387538 0.797692 0.111170 0.177 Uiso 1 1 calc GR . . . .
H01M H -0.468790 0.697451 0.152252 0.177 Uiso 1 1 calc GR . . . .
C01F C 0.2240(8) 1.0352(5) 0.5679(3) 0.127(2) Uani 1 1 d . . . . .
H01N H 0.253336 1.066853 0.528652 0.191 Uiso 1 1 calc GR . . . .
H01O H 0.200007 1.095894 0.594390 0.191 Uiso 1 1 calc GR . . . .
H01P H 0.128307 0.971622 0.558855 0.191 Uiso 1 1 calc GR . . . .
C01G C 1.2347(9) -0.0573(6) 0.1365(4) 0.136(2) Uani 1 1 d . . . . .
H01Q H 1.237937 -0.132590 0.154564 0.164 Uiso 1 1 calc R . . . .
H01R H 1.330451 -0.034621 0.114709 0.164 Uiso 1 1 calc R . . . .
C01H C 1.0756(11) -0.0699(7) 0.0880(4) 0.168(3) Uani 1 1 d . . . . .
H01S H 1.069313 0.005789 0.070931 0.202 Uiso 1 1 calc R . . . .
H01T H 0.979303 -0.096901 0.108901 0.202 Uiso 1 1 calc R . . . .
C01I C 1.0795(14) -0.1602(8) 0.0333(4) 0.222(5) Uani 1 1 d . . . . .
H01U H 0.979727 -0.170737 0.003401 0.332 Uiso 1 1 calc GR . . . .
H01V H 1.088155 -0.234379 0.050745 0.332 Uiso 1 1 calc GR . . . .
H01W H 1.172974 -0.131604 0.011981 0.332 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00A 1.758(4) . ?
S001 C00I 1.759(4) . ?
F002 B013 1.402(5) . ?
F003 B013 1.391(5) . ?
N004 C00E 1.389(5) . ?
N004 C00K 1.370(5) . ?
N004 B013 1.532(5) . ?
N005 C00D 1.391(4) . ?
N005 C00V 1.364(5) . ?
N005 B013 1.534(5) . ?
N006 C00G 1.415(5) . ?
N006 C00H 1.407(5) . ?
N006 C01B 1.461(5) . ?
O007 C00T 1.373(5) . ?
O007 C01E 1.420(5) . ?
C008 H008 0.9300 . ?
C008 C009 1.384(5) . ?
C008 C00A 1.390(5) . ?
C009 C00B 1.488(5) . ?
C009 C00N 1.391(5) . ?
C00A C00H 1.401(5) . ?
C00B C00D 1.397(5) . ?
C00B C00E 1.401(5) . ?
O00C C01A 1.376(5) . ?
O00C C01F 1.428(6) . ?
C00D C00L 1.424(6) . ?
C00E C00R 1.428(6) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.330(5) . ?
C00F C00V 1.437(5) . ?
C00G C00I 1.395(6) . ?
C00G C00W 1.407(6) . ?
C00H C00M 1.385(5) . ?
C00I C015 1.382(6) . ?
C00J C00O 1.451(6) . ?
C00J C00Q 1.405(5) . ?
C00J C010 1.380(5) . ?
C00K C00P 1.425(5) . ?
C00K C011 1.408(5) . ?
C00L C00Y 1.375(6) . ?
C00L C018 1.517(5) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.367(5) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00X 1.333(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.356(6) . ?
C00R C011 1.368(6) . ?
C00R C016 1.504(5) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.368(6) . ?
C00T C00Z 1.372(6) . ?
C00U C00X 1.461(6) . ?
C00U C014 1.397(6) . ?
C00U C017 1.392(6) . ?
C00V C00Y 1.411(5) . ?
C00W H00W 0.9300 . ?
C00W C012 1.377(7) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.380(6) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C019 1.379(7) . ?
C014 H014 0.9300 . ?
C014 C01C 1.370(6) . ?
C015 H015 0.9300 . ?
C015 C019 1.379(6) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C017 H017 0.9300 . ?
C017 C01D 1.378(6) . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H019 0.9300 . ?
C01A C01C 1.373(7) . ?
C01A C01D 1.376(7) . ?
C01B H01G 0.9700 . ?
C01B H01H 0.9700 . ?
C01B C01G 1.496(7) . ?
C01C H01I 0.9300 . ?
C01D H01J 0.9300 . ?
C01E H01K 0.9600 . ?
C01E H01L 0.9600 . ?
C01E H01M 0.9600 . ?
C01F H01N 0.9600 . ?
C01F H01O 0.9600 . ?
C01F H01P 0.9600 . ?
C01G H01Q 0.9700 . ?
C01G H01R 0.9700 . ?
C01G C01H 1.544(9) . ?
C01H H01S 0.9700 . ?
C01H H01T 0.9700 . ?
C01H C01I 1.549(9) . ?
C01I H01U 0.9600 . ?
C01I H01V 0.9600 . ?
C01I H01W 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
C00A S001 C00I 99.32(18) . . ?
C00E N004 B013 125.6(3) . . ?
C00K N004 C00E 108.2(3) . . ?
C00K N004 B013 126.0(3) . . ?
C00D N005 B013 125.4(3) . . ?
C00V N005 C00D 108.6(3) . . ?
C00V N005 B013 125.9(3) . . ?
C00G N006 C01B 119.7(4) . . ?
C00H N006 C00G 119.9(4) . . ?
C00H N006 C01B 118.5(4) . . ?
C00T O007 C01E 119.0(4) . . ?
C009 C008 H008 119.4 . . ?
C009 C008 C00A 121.3(3) . . ?
C00A C008 H008 119.4 . . ?
C008 C009 C00B 120.7(3) . . ?
C008 C009 C00N 117.7(4) . . ?
C00N C009 C00B 121.7(4) . . ?
C008 C00A S001 119.1(3) . . ?
C008 C00A C00H 120.1(3) . . ?
C00H C00A S001 120.7(3) . . ?
C00D C00B C009 119.2(4) . . ?
C00D C00B C00E 120.9(4) . . ?
C00E C00B C009 119.9(4) . . ?
C01A O00C C01F 118.3(5) . . ?
N005 C00D C00B 120.3(4) . . ?
N005 C00D C00L 108.1(3) . . ?
C00B C00D C00L 131.6(4) . . ?
N004 C00E C00B 120.2(4) . . ?
N004 C00E C00R 108.4(4) . . ?
C00B C00E C00R 131.4(4) . . ?
C00O C00F H00F 117.8 . . ?
C00O C00F C00V 124.4(4) . . ?
C00V C00F H00F 117.8 . . ?
C00I C00G N006 119.7(4) . . ?
C00I C00G C00W 117.9(4) . . ?
C00W C00G N006 122.4(4) . . ?
C00A C00H N006 118.6(4) . . ?
C00M C00H N006 123.5(4) . . ?
C00M C00H C00A 117.9(4) . . ?
C00G C00I S001 119.7(3) . . ?
C015 C00I S001 119.5(3) . . ?
C015 C00I C00G 120.6(4) . . ?
C00Q C00J C00O 119.0(4) . . ?
C010 C00J C00O 124.1(4) . . ?
C010 C00J C00Q 116.9(4) . . ?
N004 C00K C00P 122.5(4) . . ?
N004 C00K C011 107.8(4) . . ?
C011 C00K C00P 129.6(4) . . ?
C00D C00L C018 129.5(4) . . ?
C00Y C00L C00D 106.3(4) . . ?
C00Y C00L C018 124.2(4) . . ?
C00H C00M H00M 119.3 . . ?
C00N C00M C00H 121.3(4) . . ?
C00N C00M H00M 119.3 . . ?
C009 C00N H00N 119.3 . . ?
C00M C00N C009 121.4(4) . . ?
C00M C00N H00N 119.3 . . ?
C00F C00O C00J 128.0(4) . . ?
C00F C00O H00O 116.0 . . ?
C00J C00O H00O 116.0 . . ?
C00K C00P H00P 117.8 . . ?
C00X C00P C00K 124.3(4) . . ?
C00X C00P H00P 117.8 . . ?
C00J C00Q H00Q 119.3 . . ?
C00S C00Q C00J 121.5(4) . . ?
C00S C00Q H00Q 119.3 . . ?
C00E C00R C016 129.1(4) . . ?
C011 C00R C00E 106.0(4) . . ?
C011 C00R C016 124.9(4) . . ?
C00Q C00S H00S 119.8 . . ?
C00Q C00S C00T 120.5(4) . . ?
C00T C00S H00S 119.8 . . ?
C00S C00T O007 115.9(4) . . ?
C00S C00T C00Z 119.8(4) . . ?
C00Z C00T O007 124.4(4) . . ?
C014 C00U C00X 120.1(4) . . ?
C017 C00U C00X 122.9(4) . . ?
C017 C00U C014 117.0(4) . . ?
N005 C00V C00F 123.2(4) . . ?
N005 C00V C00Y 107.8(4) . . ?
C00Y C00V C00F 128.9(4) . . ?
C00G C00W H00W 120.0 . . ?
C012 C00W C00G 120.0(5) . . ?
C012 C00W H00W 120.0 . . ?
C00P C00X C00U 127.0(4) . . ?
C00P C00X H00X 116.5 . . ?
C00U C00X H00X 116.5 . . ?
C00L C00Y C00V 109.2(4) . . ?
C00L C00Y H00Y 125.4 . . ?
C00V C00Y H00Y 125.4 . . ?
C00T C00Z H00Z 120.1 . . ?
C00T C00Z C010 119.8(4) . . ?
C010 C00Z H00Z 120.1 . . ?
C00J C010 C00Z 121.5(4) . . ?
C00J C010 H010 119.2 . . ?
C00Z C010 H010 119.2 . . ?
C00K C011 H011 125.2 . . ?
C00R C011 C00K 109.6(4) . . ?
C00R C011 H011 125.2 . . ?
C00W C012 H012 119.0 . . ?
C00W C012 C019 122.0(5) . . ?
C019 C012 H012 119.0 . . ?
F002 B013 N004 109.8(4) . . ?
F002 B013 N005 110.1(3) . . ?
F003 B013 F002 108.2(3) . . ?
F003 B013 N004 111.0(3) . . ?
F003 B013 N005 110.3(4) . . ?
N004 B013 N005 107.4(3) . . ?
C00U C014 H014 119.3 . . ?
C01C C014 C00U 121.4(5) . . ?
C01C C014 H014 119.3 . . ?
C00I C015 H015 119.3 . . ?
C019 C015 C00I 121.3(5) . . ?
C019 C015 H015 119.3 . . ?
C00R C016 H01A 109.5 . . ?
C00R C016 H01B 109.5 . . ?
C00R C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00U C017 H017 119.0 . . ?
C01D C017 C00U 121.9(5) . . ?
C01D C017 H017 119.0 . . ?
C00L C018 H01D 109.5 . . ?
C00L C018 H01E 109.5 . . ?
C00L C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C012 C019 H019 120.9 . . ?
C015 C019 C012 118.1(5) . . ?
C015 C019 H019 120.9 . . ?
C01C C01A O00C 115.5(5) . . ?
C01C C01A C01D 120.6(5) . . ?
C01D C01A O00C 123.9(5) . . ?
N006 C01B H01G 109.0 . . ?
N006 C01B H01H 109.0 . . ?
N006 C01B C01G 112.7(4) . . ?
H01G C01B H01H 107.8 . . ?
C01G C01B H01G 109.0 . . ?
C01G C01B H01H 109.0 . . ?
C014 C01C C01A 119.9(5) . . ?
C014 C01C H01I 120.1 . . ?
C01A C01C H01I 120.1 . . ?
C017 C01D H01J 120.5 . . ?
C01A C01D C017 119.1(5) . . ?
C01A C01D H01J 120.5 . . ?
O007 C01E H01K 109.5 . . ?
O007 C01E H01L 109.5 . . ?
O007 C01E H01M 109.5 . . ?
H01K C01E H01L 109.5 . . ?
H01K C01E H01M 109.5 . . ?
H01L C01E H01M 109.5 . . ?
O00C C01F H01N 109.5 . . ?
O00C C01F H01O 109.5 . . ?
O00C C01F H01P 109.5 . . ?
H01N C01F H01O 109.5 . . ?
H01N C01F H01P 109.5 . . ?
H01O C01F H01P 109.5 . . ?
C01B C01G H01Q 109.5 . . ?
C01B C01G H01R 109.5 . . ?
C01B C01G C01H 110.9(6) . . ?
H01Q C01G H01R 108.1 . . ?
C01H C01G H01Q 109.5 . . ?
C01H C01G H01R 109.5 . . ?
C01G C01H H01S 110.0 . . ?
C01G C01H H01T 110.0 . . ?
C01G C01H C01I 108.5(7) . . ?
H01S C01H H01T 108.4 . . ?
C01I C01H H01S 110.0 . . ?
C01I C01H H01T 110.0 . . ?
C01H C01I H01U 109.5 . . ?
C01H C01I H01V 109.5 . . ?
C01H C01I H01W 109.5 . . ?
H01U C01I H01V 109.5 . . ?
H01U C01I H01W 109.5 . . ?
H01V C01I H01W 109.5 . . ?

_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_zhl
_database_code_depnum_ccdc_archive 'CCDC 1960329'
loop_
_audit_author_name
_audit_author_address
'Yuqi Hou'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-10-20 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;
_audit_creation_date             2019-09-06
_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         '0.06(C43 H36 B F4 N3 S)'
_chemical_formula_sum            'C2.53 H2.12 B0.06 F0.24 N0.18 S0.06'
_chemical_formula_weight         41.98
_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'
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                   11.910(4)
_cell_length_b                   12.254(5)
_cell_length_c                   15.840(6)
_cell_angle_alpha                97.029(6)
_cell_angle_beta                 102.576(6)
_cell_angle_gamma                95.160(6)
_cell_volume                     2223.2(14)
_cell_formula_units_Z            34
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1395 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.7810.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.1391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.677
_diffrn_reflns_theta_min         2.290
_diffrn_ambient_temperature      270.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                4518
_reflns_number_total             10227
_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         1.365
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2952
_refine_ls_R_factor_gt           0.1662
_refine_ls_restrained_S_all      1.335
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3834
_refine_ls_wR_factor_ref         0.4505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01D(H01E,H01F), C01F(H01H,H01I)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00S(H00S), C00V(H00V), C00X(H00X), C011(H011), C012(H012),
 C015(H015), C016(H016), C017(H017), C01B(H01C), C01C(H01D), C014(H014),
 C010(H010), C013(H013), C01E(H01G)
2.c Fitted hexagon refined as free rotating group:
 C01C(C014,C00R,C00L,C010,C013)
2.d Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C00Y(H00D,H00E,H00F), C01G(H01J,H01K,H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.13180(13) 0.77540(13) 0.45050(11) 0.0556(6) Uani 1 1 d . . . . .
F002 F 0.6792(4) 0.7398(3) 0.1863(2) 0.0746(12) Uani 1 1 d . . . . .
F003 F 0.7894(3) 0.6341(3) 0.2682(3) 0.0736(12) Uani 1 1 d . . . . .
N004 N 0.5827(4) 0.5992(4) 0.2458(3) 0.0463(12) Uani 1 1 d . . . . .
N005 N 0.6931(4) 0.7674(4) 0.3402(3) 0.0475(12) Uani 1 1 d . . . . .
F006 F 0.8343(5) 0.3021(4) -0.2037(3) 0.1074(17) Uani 1 1 d . . . . .
N007 N 0.2344(4) 0.6963(4) 0.6159(3) 0.0546(13) Uani 1 1 d . . . . .
F008 F 1.2937(4) 1.1386(4) 0.2165(4) 0.1139(18) Uani 1 1 d . . . . .
C009 C 0.5036(5) 0.5977(4) 0.2982(4) 0.0422(14) Uani 1 1 d . . . . .
C00A C 0.6447(5) 0.8569(5) 0.4603(4) 0.0509(16) Uani 1 1 d . . . . .
C00B C 0.3013(5) 0.6850(4) 0.5545(4) 0.0461(15) Uani 1 1 d . . . . .
C00C C 0.2644(5) 0.7189(4) 0.4731(4) 0.0421(14) Uani 1 1 d . . . . .
C00D C 0.5195(5) 0.6796(4) 0.3711(4) 0.0433(14) Uani 1 1 d . . . . .
C00E C 0.4388(5) 0.6750(5) 0.4316(4) 0.0457(14) Uani 1 1 d . . . . .
C00F C 0.4193(5) 0.5060(5) 0.2643(4) 0.0473(15) Uani 1 1 d . . . . .
C00G C 0.6126(5) 0.7633(5) 0.3917(4) 0.0461(14) Uani 1 1 d . . . . .
C00H C 0.7403(6) 0.9132(5) 0.4455(4) 0.0568(17) Uani 1 1 d . . . . .
H00H H 0.779656 0.978787 0.478892 0.068 Uiso 1 1 calc R . . . .
C00I C 0.4056(5) 0.6399(5) 0.5699(4) 0.0514(15) Uani 1 1 d . . . . .
H00I H 0.429775 0.611381 0.621761 0.062 Uiso 1 1 calc R . . . .
C00J C 0.6167(5) 0.4903(5) 0.1152(4) 0.0523(16) Uani 1 1 d . . . . .
H00J H 0.683898 0.537747 0.119749 0.063 Uiso 1 1 calc R . . . .
C00K C 0.3324(5) 0.7141(4) 0.4131(4) 0.0447(14) Uani 1 1 d . . . . .
H00K H 0.306225 0.737411 0.359372 0.054 Uiso 1 1 calc R . . . .
C00M C 0.9361(5) 0.9815(5) 0.3593(4) 0.0521(16) Uani 1 1 d . . . . .
H00M H 0.923184 1.029019 0.405831 0.063 Uiso 1 1 calc R . . . .
C00N C 0.5502(5) 0.5121(4) 0.1803(4) 0.0464(15) Uani 1 1 d . . . . .
C00O C 0.8649(5) 0.8875(5) 0.3342(4) 0.0540(16) Uani 1 1 d . . . . .
H00O H 0.877235 0.837881 0.288721 0.065 Uiso 1 1 calc R . . . .
C00P C 1.0314(5) 1.0180(5) 0.3223(4) 0.0552(17) Uani 1 1 d . . . . .
C00Q C 0.4731(5) 0.6368(5) 0.5110(4) 0.0493(15) Uani 1 1 d . . . . .
H00Q H 0.543674 0.608380 0.524060 0.059 Uiso 1 1 calc R . . . .
C00S C 0.5885(6) 0.4077(5) 0.0498(4) 0.0558(17) Uani 1 1 d . . . . .
H00S H 0.520411 0.361654 0.045503 0.067 Uiso 1 1 calc R . . . .
C00T C 0.7709(5) 0.8582(5) 0.3726(4) 0.0507(15) Uani 1 1 d . . . . .
C00U C 0.3144(6) 0.4689(5) 0.2958(5) 0.0651(19) Uani 1 1 d . . . . .
H00A H 0.336931 0.462016 0.356693 0.098 Uiso 1 1 calc GR . . . .
H00B H 0.278868 0.398424 0.263092 0.098 Uiso 1 1 calc GR . . . .
H00C H 0.260277 0.522277 0.287696 0.098 Uiso 1 1 calc GR . . . .
C00V C 0.4491(5) 0.4540(5) 0.1918(4) 0.0568(17) Uani 1 1 d . . . . .
H00V H 0.408696 0.390353 0.156158 0.068 Uiso 1 1 calc R . . . .
C00W C 0.6535(6) 0.3822(5) -0.0157(4) 0.0575(17) Uani 1 1 d . . . . .
C00X C 1.0820(6) 1.1255(5) 0.3447(5) 0.0663(19) Uani 1 1 d . . . . .
H00X H 1.055757 1.171942 0.385201 0.080 Uiso 1 1 calc R . . . .
C00Y C 0.5863(6) 0.8889(5) 0.5332(4) 0.0648(19) Uani 1 1 d . . . . .
H00D H 0.505289 0.890834 0.509404 0.097 Uiso 1 1 calc GR . . . .
H00E H 0.620759 0.960733 0.563711 0.097 Uiso 1 1 calc GR . . . .
H00F H 0.595561 0.835537 0.573045 0.097 Uiso 1 1 calc GR . . . .
C00Z C 0.7719(8) 0.3294(7) -0.1437(4) 0.075(2) Uani 1 1 d . . . . .
C011 C 1.0744(6) 0.9503(5) 0.2629(5) 0.0659(19) Uani 1 1 d . . . . .
H011 H 1.042405 0.876655 0.246207 0.079 Uiso 1 1 calc R . . . .
C012 C 0.7582(6) 0.4424(6) -0.0154(5) 0.073(2) Uani 1 1 d . . . . .
H012 H 0.788229 0.501503 0.028909 0.088 Uiso 1 1 calc R . . . .
C015 C 0.6693(8) 0.2679(7) -0.1479(5) 0.081(2) Uani 1 1 d . . . . .
H015 H 0.639556 0.209538 -0.192902 0.098 Uiso 1 1 calc R . . . .
C016 C 0.6107(7) 0.2943(6) -0.0836(5) 0.072(2) Uani 1 1 d . . . . .
H016 H 0.540743 0.252594 -0.085435 0.087 Uiso 1 1 calc R . . . .
C017 C 0.8195(7) 0.4170(6) -0.0792(5) 0.078(2) Uani 1 1 d . . . . .
H017 H 0.889713 0.457640 -0.078309 0.093 Uiso 1 1 calc R . . . .
B018 B 0.6903(6) 0.6853(6) 0.2578(5) 0.0507(18) Uani 1 1 d . . . . .
C019 C 0.2904(6) 0.7016(6) 0.7088(4) 0.0680(19) Uani 1 1 d . . . . .
H01A H 0.319518 0.631493 0.717841 0.082 Uiso 1 1 calc R . . . .
H01B H 0.232615 0.711312 0.742909 0.082 Uiso 1 1 calc R . . . .
C01A C 1.2079(6) 1.0987(7) 0.2530(6) 0.076(2) Uani 1 1 d . . . . .
C01B C 1.1699(6) 1.1679(6) 0.3099(5) 0.074(2) Uani 1 1 d . . . . .
H01C H 1.201727 1.241672 0.325387 0.089 Uiso 1 1 calc R . . . .
C01C C -0.0667(5) 0.5709(3) 0.6011(4) 0.099(3) Uani 1 1 d . . . . .
H01D H -0.107629 0.529930 0.632771 0.118 Uiso 1 1 calc R . . . .
C014 C 0.0513(5) 0.6036(4) 0.6329(3) 0.074(2) Uani 1 1 d G . . . .
H014 H 0.089397 0.584598 0.685853 0.089 Uiso 1 1 calc R . . . .
C00R C 0.1124(3) 0.6649(3) 0.5856(3) 0.0572(18) Uani 1 1 d G . . . .
C00L C 0.0555(4) 0.6933(3) 0.5064(3) 0.0551(17) Uani 1 1 d G . . . .
C010 C -0.0625(4) 0.6606(4) 0.4746(3) 0.075(2) Uani 1 1 d G . . . .
H010 H -0.100598 0.679617 0.421686 0.090 Uiso 1 1 calc R . . . .
C013 C -0.1236(3) 0.5994(4) 0.5220(4) 0.090(3) Uani 1 1 d G . . . .
H013 H -0.202628 0.577440 0.500686 0.108 Uiso 1 1 calc R . . . .
C01D C 0.3872(7) 0.7919(6) 0.7419(5) 0.078(2) Uani 1 1 d . . . . .
H01E H 0.450561 0.775157 0.714876 0.093 Uiso 1 1 calc R . . . .
H01F H 0.414478 0.793316 0.804381 0.093 Uiso 1 1 calc R . . . .
C01E C 1.1626(7) 0.9900(6) 0.2286(5) 0.082(2) Uani 1 1 d . . . . .
H01G H 1.191441 0.944039 0.189297 0.098 Uiso 1 1 calc R . . . .
C01F C 0.3567(8) 0.9068(7) 0.7249(6) 0.102(3) Uani 1 1 d . . . . .
H01H H 0.292516 0.922797 0.751119 0.122 Uiso 1 1 calc R . . . .
H01I H 0.330358 0.905363 0.662317 0.122 Uiso 1 1 calc R . . . .
C01G C 0.4558(10) 1.0014(8) 0.7599(8) 0.137(4) Uani 1 1 d . . . . .
H01J H 0.518943 0.988178 0.732862 0.205 Uiso 1 1 calc GR . . . .
H01K H 0.481633 1.005019 0.822115 0.205 Uiso 1 1 calc GR . . . .
H01L H 0.428732 1.070255 0.746757 0.205 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 C00C 1.764(6) . ?
S01 C00L 1.740(4) . ?
F002 B018 1.371(8) . ?
F003 B018 1.374(8) . ?
N004 C009 1.386(7) . ?
N004 C00N 1.358(7) . ?
N004 B018 1.547(8) . ?
N005 C00G 1.389(7) . ?
N005 C00T 1.353(7) . ?
N005 B018 1.540(8) . ?
F006 C00Z 1.357(8) . ?
N007 C00B 1.387(7) . ?
N007 C019 1.468(8) . ?
N007 C00R 1.428(6) . ?
F008 C01A 1.362(8) . ?
C009 C00D 1.400(8) . ?
C009 C00F 1.405(8) . ?
C00A C00G 1.441(8) . ?
C00A C00H 1.357(8) . ?
C00A C00Y 1.504(9) . ?
C00B C00C 1.395(8) . ?
C00B C00I 1.390(8) . ?
C00C C00K 1.376(8) . ?
C00D C00E 1.499(8) . ?
C00D C00G 1.395(8) . ?
C00E C00K 1.379(8) . ?
C00E C00Q 1.387(8) . ?
C00F C00U 1.497(8) . ?
C00F C00V 1.374(9) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.399(8) . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.358(8) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.444(8) . ?
C00J C00S 1.319(8) . ?
C00K H00K 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00O 1.330(8) . ?
C00M C00P 1.448(8) . ?
C00N C00V 1.401(8) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.425(8) . ?
C00P C00X 1.368(8) . ?
C00P C011 1.390(9) . ?
C00Q H00Q 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00W 1.445(9) . ?
C00U H00A 0.9600 . ?
C00U H00B 0.9600 . ?
C00U H00C 0.9600 . ?
C00V H00V 0.9300 . ?
C00W C012 1.388(9) . ?
C00W C016 1.399(9) . ?
C00X H00X 0.9300 . ?
C00X C01B 1.375(9) . ?
C00Y H00D 0.9600 . ?
C00Y H00E 0.9600 . ?
C00Y H00F 0.9600 . ?
C00Z C015 1.361(11) . ?
C00Z C017 1.374(10) . ?
C011 H011 0.9300 . ?
C011 C01E 1.363(9) . ?
C012 H012 0.9300 . ?
C012 C017 1.393(10) . ?
C015 H015 0.9300 . ?
C015 C016 1.378(10) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C019 H01A 0.9700 . ?
C019 H01B 0.9700 . ?
C019 C01D 1.481(10) . ?
C01A C01B 1.340(11) . ?
C01A C01E 1.367(10) . ?
C01B H01C 0.9300 . ?
C01C H01D 0.9300 . ?
C01C C014 1.3900 . ?
C01C C013 1.3900 . ?
C014 H014 0.9300 . ?
C014 C00R 1.3900 . ?
C00R C00L 1.3900 . ?
C00L C010 1.3900 . ?
C010 H010 0.9300 . ?
C010 C013 1.3900 . ?
C013 H013 0.9300 . ?
C01D H01E 0.9700 . ?
C01D H01F 0.9700 . ?
C01D C01F 1.526(11) . ?
C01E H01G 0.9300 . ?
C01F H01H 0.9700 . ?
C01F H01I 0.9700 . ?
C01F C01G 1.535(12) . ?
C01G H01J 0.9600 . ?
C01G H01K 0.9600 . ?
C01G H01L 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 S01 C00C 98.4(2) . . ?
C009 N004 B018 126.5(5) . . ?
C00N N004 C009 108.7(5) . . ?
C00N N004 B018 124.7(5) . . ?
C00G N005 B018 125.6(5) . . ?
C00T N005 C00G 108.3(5) . . ?
C00T N005 B018 126.0(5) . . ?
C00B N007 C019 119.0(5) . . ?
C00B N007 C00R 117.2(5) . . ?
C00R N007 C019 120.4(5) . . ?
N004 C009 C00D 119.4(5) . . ?
N004 C009 C00F 108.1(5) . . ?
C00D C009 C00F 132.5(5) . . ?
C00G C00A C00Y 128.6(6) . . ?
C00H C00A C00G 105.5(5) . . ?
C00H C00A C00Y 125.9(5) . . ?
N007 C00B C00C 120.1(5) . . ?
N007 C00B C00I 122.8(6) . . ?
C00I C00B C00C 117.2(5) . . ?
C00B C00C S01 118.7(4) . . ?
C00K C00C S01 120.3(4) . . ?
C00K C00C C00B 121.0(5) . . ?
C009 C00D C00E 119.9(5) . . ?
C00G C00D C009 121.5(5) . . ?
C00G C00D C00E 118.5(5) . . ?
C00K C00E C00D 121.9(5) . . ?
C00K C00E C00Q 118.0(5) . . ?
C00Q C00E C00D 120.1(5) . . ?
C009 C00F C00U 129.3(5) . . ?
C00V C00F C009 106.5(5) . . ?
C00V C00F C00U 124.2(6) . . ?
N005 C00G C00A 107.9(5) . . ?
N005 C00G C00D 120.5(5) . . ?
C00D C00G C00A 131.6(5) . . ?
C00A C00H H00H 125.0 . . ?
C00A C00H C00T 110.0(5) . . ?
C00T C00H H00H 125.0 . . ?
C00B C00I H00I 119.3 . . ?
C00Q C00I C00B 121.4(6) . . ?
C00Q C00I H00I 119.3 . . ?
C00N C00J H00J 117.8 . . ?
C00S C00J H00J 117.8 . . ?
C00S C00J C00N 124.4(6) . . ?
C00C C00K C00E 121.0(6) . . ?
C00C C00K H00K 119.5 . . ?
C00E C00K H00K 119.5 . . ?
C00O C00M H00M 116.4 . . ?
C00O C00M C00P 127.1(5) . . ?
C00P C00M H00M 116.4 . . ?
N004 C00N C00J 121.9(5) . . ?
N004 C00N C00V 107.6(5) . . ?
C00V C00N C00J 130.5(5) . . ?
C00M C00O H00O 118.0 . . ?
C00M C00O C00T 124.0(5) . . ?
C00T C00O H00O 118.0 . . ?
C00X C00P C00M 119.4(6) . . ?
C00X C00P C011 116.9(6) . . ?
C011 C00P C00M 123.7(6) . . ?
C00E C00Q H00Q 119.4 . . ?
C00I C00Q C00E 121.3(5) . . ?
C00I C00Q H00Q 119.4 . . ?
C00J C00S H00S 117.0 . . ?
C00J C00S C00W 126.1(6) . . ?
C00W C00S H00S 117.0 . . ?
N005 C00T C00H 108.3(5) . . ?
N005 C00T C00O 122.7(5) . . ?
C00H C00T C00O 129.0(5) . . ?
C00F C00U H00A 109.5 . . ?
C00F C00U H00B 109.5 . . ?
C00F C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C00F C00V C00N 109.1(5) . . ?
C00F C00V H00V 125.5 . . ?
C00N C00V H00V 125.5 . . ?
C012 C00W C00S 122.8(6) . . ?
C012 C00W C016 117.3(6) . . ?
C016 C00W C00S 119.9(6) . . ?
C00P C00X H00X 118.5 . . ?
C00P C00X C01B 123.1(6) . . ?
C01B C00X H00X 118.5 . . ?
C00A C00Y H00D 109.5 . . ?
C00A C00Y H00E 109.5 . . ?
C00A C00Y H00F 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
F006 C00Z C015 119.6(7) . . ?
F006 C00Z C017 116.9(8) . . ?
C015 C00Z C017 123.5(7) . . ?
C00P C011 H011 119.5 . . ?
C01E C011 C00P 121.1(6) . . ?
C01E C011 H011 119.5 . . ?
C00W C012 H012 118.9 . . ?
C00W C012 C017 122.1(6) . . ?
C017 C012 H012 118.9 . . ?
C00Z C015 H015 120.9 . . ?
C00Z C015 C016 118.2(7) . . ?
C016 C015 H015 120.9 . . ?
C00W C016 H016 119.1 . . ?
C015 C016 C00W 121.8(7) . . ?
C015 C016 H016 119.1 . . ?
C00Z C017 C012 117.1(7) . . ?
C00Z C017 H017 121.4 . . ?
C012 C017 H017 121.4 . . ?
F002 B018 F003 110.1(5) . . ?
F002 B018 N004 109.5(5) . . ?
F002 B018 N005 110.0(5) . . ?
F003 B018 N004 110.4(5) . . ?
F003 B018 N005 110.4(5) . . ?
N005 B018 N004 106.5(5) . . ?
N007 C019 H01A 108.7 . . ?
N007 C019 H01B 108.7 . . ?
N007 C019 C01D 114.2(6) . . ?
H01A C019 H01B 107.6 . . ?
C01D C019 H01A 108.7 . . ?
C01D C019 H01B 108.7 . . ?
F008 C01A C01E 118.4(7) . . ?
C01B C01A F008 118.8(7) . . ?
C01B C01A C01E 122.8(7) . . ?
C00X C01B H01C 121.3 . . ?
C01A C01B C00X 117.4(7) . . ?
C01A C01B H01C 121.3 . . ?
C014 C01C H01D 120.0 . . ?
C014 C01C C013 120.0 . . ?
C013 C01C H01D 120.0 . . ?
C01C C014 H014 120.0 . . ?
C00R C014 C01C 120.0 . . ?
C00R C014 H014 120.0 . . ?
C014 C00R N007 120.7(4) . . ?
C014 C00R C00L 120.0 . . ?
C00L C00R N007 119.2(4) . . ?
C00R C00L S01 119.4(3) . . ?
C00R C00L C010 120.0 . . ?
C010 C00L S01 120.5(3) . . ?
C00L C010 H010 120.0 . . ?
C00L C010 C013 120.0 . . ?
C013 C010 H010 120.0 . . ?
C01C C013 H013 120.0 . . ?
C010 C013 C01C 120.0 . . ?
C010 C013 H013 120.0 . . ?
C019 C01D H01E 108.6 . . ?
C019 C01D H01F 108.6 . . ?
C019 C01D C01F 114.7(7) . . ?
H01E C01D H01F 107.6 . . ?
C01F C01D H01E 108.6 . . ?
C01F C01D H01F 108.6 . . ?
C011 C01E C01A 118.8(7) . . ?
C011 C01E H01G 120.6 . . ?
C01A C01E H01G 120.6 . . ?
C01D C01F H01H 108.5 . . ?
C01D C01F H01I 108.5 . . ?
C01D C01F C01G 115.2(7) . . ?
H01H C01F H01I 107.5 . . ?
C01G C01F H01H 108.5 . . ?
C01G C01F H01I 108.5 . . ?
C01F C01G H01J 109.5 . . ?
C01F C01G H01K 109.5 . . ?
C01F C01G H01L 109.5 . . ?
H01J C01G H01K 109.5 . . ?
H01J C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
