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

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

data_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc2169zk
_database_code_depnum_ccdc_archive 'CCDC 1882908'
loop_
_audit_author_name
_audit_author_address
'Ning Li'
;Nankai university
China
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H34 Cl2 F N3 O4 S'
_chemical_formula_weight         730.65

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.067(2)
_cell_length_b                   12.250(2)
_cell_length_c                   13.571(3)
_cell_angle_alpha                76.39(3)
_cell_angle_beta                 80.68(3)
_cell_angle_gamma                65.93(3)
_cell_volume                     1775.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3841
_cell_measurement_theta_min      1.5482
_cell_measurement_theta_max      27.8386

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21450
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         27.820
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8375
_reflns_number_gt                4775
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1147P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8375
_refine_ls_number_parameters     543
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1808
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.005
_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
S1 S 1.06289(6) 0.78269(6) 0.43430(5) 0.0297(2) Uani 1 1 d . . . . .
F1 F 0.6267(2) 0.5544(2) -0.04861(16) 0.0605(6) Uani 1 1 d . . . . .
O1 O 1.15992(17) 0.67596(18) 0.40798(15) 0.0352(5) Uani 1 1 d . . . . .
O2 O 1.08922(19) 0.86254(19) 0.48020(16) 0.0391(5) Uani 1 1 d . . . . .
O3 O 1.15048(18) 0.74137(19) -0.12109(15) 0.0373(5) Uani 1 1 d . . . . .
O4 O 0.9794(2) 0.8487(2) -0.20330(16) 0.0460(6) Uani 1 1 d . . . . .
N1 N 1.0000(2) 0.8651(2) 0.32309(16) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.8409(2) 1.0085(2) 0.40549(19) 0.0319(6) Uani 1 1 d D . . . .
N3 N 0.5852(2) 1.1151(3) 0.2551(2) 0.0533(8) Uani 1 1 d . . . . .
C1 C 0.9483(3) 0.7421(2) 0.5108(2) 0.0304(6) Uani 1 1 d . . . . .
C2 C 0.8981(3) 0.7879(3) 0.5985(2) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.9218 0.8451 0.6168 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8122(3) 0.7488(3) 0.6596(2) 0.0407(8) Uani 1 1 d . . . . .
H3 H 0.7779 0.7791 0.7207 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7752(3) 0.6664(3) 0.6334(2) 0.0375(7) Uani 1 1 d . . . . .
C5 C 0.8280(3) 0.6213(3) 0.5444(2) 0.0361(7) Uani 1 1 d . . . . .
H5 H 0.8040 0.5647 0.5255 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9149(3) 0.6580(3) 0.4832(2) 0.0322(6) Uani 1 1 d . . . . .
H6 H 0.9512 0.6262 0.4232 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6794(3) 0.6249(4) 0.6980(3) 0.0565(10) Uani 1 1 d . . . . .
H7A H 0.7147 0.5675 0.7592 0.085 Uiso 1 1 calc R U . . .
H7B H 0.6508 0.5850 0.6588 0.085 Uiso 1 1 calc R U . . .
H7C H 0.6107 0.6956 0.7178 0.085 Uiso 1 1 calc R U . . .
C8 C 0.8767(2) 0.9471(2) 0.3270(2) 0.0277(6) Uani 1 1 d . . . . .
C9 C 0.8053(2) 0.9568(2) 0.2549(2) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.6841(3) 1.0445(3) 0.2551(2) 0.0350(7) Uani 1 1 d . . . . .
C11 C 0.8517(2) 0.8720(2) 0.1780(2) 0.0266(6) Uani 1 1 d . . . . .
C12 C 0.8316(2) 0.7525(2) 0.2239(2) 0.0264(6) Uani 1 1 d . . . . .
C13 C 0.7187(3) 0.7578(3) 0.2703(2) 0.0343(7) Uani 1 1 d . . . . .
H13 H 0.6536 0.8349 0.2699 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6986(3) 0.6539(3) 0.3170(2) 0.0411(8) Uani 1 1 d . . . . .
H14 H 0.6209 0.6601 0.3494 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7913(3) 0.5412(3) 0.3166(2) 0.0399(7) Uani 1 1 d . . . . .
H15 H 0.7778 0.4695 0.3488 0.048 Uiso 1 1 calc R U . . .
C16 C 0.9035(3) 0.5331(3) 0.2692(2) 0.0389(7) Uani 1 1 d . . . . .
H16 H 0.9671 0.4554 0.2678 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9241(3) 0.6373(3) 0.2235(2) 0.0313(6) Uani 1 1 d . . . . .
H17 H 1.0021 0.6305 0.1916 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7825(2) 0.9416(3) 0.0797(2) 0.0292(6) Uani 1 1 d . . . . .
H18A H 0.6967 0.9499 0.0948 0.035 Uiso 1 1 calc R U . . .
H18B H 0.7828 1.0246 0.0629 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8343(2) 0.8820(3) -0.0143(2) 0.0305(6) Uani 1 1 d . . . . .
H19 H 0.8065 0.9497 -0.0739 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7825(2) 0.7897(3) -0.0233(2) 0.0304(6) Uani 1 1 d . . . . .
C21 C 0.6628(3) 0.8329(3) -0.0490(2) 0.0367(7) Uani 1 1 d . . . . .
H21 H 0.6163 0.9181 -0.0606 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6098(3) 0.7549(3) -0.0581(2) 0.0429(8) Uani 1 1 d . . . . .
H22 H 0.5284 0.7855 -0.0765 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6778(3) 0.6328(3) -0.0400(2) 0.0426(8) Uani 1 1 d . . . . .
C24 C 0.7958(3) 0.5852(3) -0.0158(3) 0.0458(8) Uani 1 1 d . . . . .
H24 H 0.8412 0.4998 -0.0050 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8485(3) 0.6652(3) -0.0073(2) 0.0405(7) Uani 1 1 d . . . . .
H25 H 0.9306 0.6336 0.0096 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9710(2) 0.8371(3) -0.0242(2) 0.0288(6) Uani 1 1 d . . . . .
C27 C 1.0314(3) 0.8118(3) -0.1249(2) 0.0320(6) Uani 1 1 d . . . . .
C28 C 1.2164(3) 0.7099(3) -0.2165(2) 0.0393(7) Uani 1 1 d . . . . .
H28A H 1.2213 0.7835 -0.2632 0.047 Uiso 1 1 calc R U . . .
H28B H 1.1737 0.6756 -0.2493 0.047 Uiso 1 1 calc R U . . .
C29 C 1.3415(3) 0.6181(3) -0.1943(3) 0.0554(10) Uani 1 1 d . . . . .
H29A H 1.3821 0.6520 -0.1599 0.083 Uiso 1 1 calc R U . . .
H29B H 1.3885 0.5980 -0.2582 0.083 Uiso 1 1 calc R U . . .
H29C H 1.3359 0.5444 -0.1504 0.083 Uiso 1 1 calc R U . . .
C30 C 1.0369(2) 0.8293(2) 0.0502(2) 0.0282(6) Uani 1 1 d . . . . .
H30 H 1.1214 0.8115 0.0346 0.034 Uiso 1 1 calc R U . . .
C31 C 0.9868(2) 0.8464(2) 0.1530(2) 0.0263(6) Uani 1 1 d . . . . .
C32 C 1.0578(2) 0.8344(2) 0.2269(2) 0.0261(6) Uani 1 1 d . . . . .
C33 C 1.1914(2) 0.8033(3) 0.2122(2) 0.0290(6) Uani 1 1 d . . . . .
C34 C 1.2687(3) 0.7030(3) 0.1690(2) 0.0351(7) Uani 1 1 d . . . . .
H34 H 1.2366 0.6513 0.1519 0.042 Uiso 1 1 calc R U . . .
C35 C 1.3918(3) 0.6786(3) 0.1512(2) 0.0475(9) Uani 1 1 d . . . . .
H35 H 1.4434 0.6118 0.1196 0.057 Uiso 1 1 calc R U . . .
C36 C 1.4401(3) 0.7503(4) 0.1787(3) 0.0523(10) Uani 1 1 d . . . . .
H36 H 1.5249 0.7328 0.1664 0.063 Uiso 1 1 calc R U . . .
C37 C 1.3657(3) 0.8474(3) 0.2242(2) 0.0456(8) Uani 1 1 d . . . . .
H37 H 1.3996 0.8962 0.2436 0.055 Uiso 1 1 calc R U . . .
C38 C 1.2406(3) 0.8748(3) 0.2420(2) 0.0352(7) Uani 1 1 d . . . . .
H38 H 1.1897 0.9414 0.2740 0.042 Uiso 1 1 calc R U . . .
H2A H 0.898(2) 1.017(3) 0.436(2) 0.049(10) Uiso 1 1 d D . . . .
H2B H 0.7610(12) 1.052(3) 0.413(3) 0.076(14) Uiso 1 1 d D . . . .
Cl1 Cl 0.4296(7) 1.0066(8) 0.4577(6) 0.111(2) Uani 0.25 1 d D U P A 1
Cl1' Cl 0.5633(6) 1.0515(7) 0.5535(5) 0.0534(13) Uani 0.25 1 d D U P A 1
C39 C 0.5772(14) 0.9289(15) 0.4990(19) 0.074(3) Uani 0.25 1 d D U P A 1
Cl1A Cl 0.4762(10) 0.9153(10) 0.4750(10) 0.096(3) Uani 0.25 1 d D U P B 2
Cl1B Cl 0.5530(9) 1.1084(10) 0.5324(10) 0.079(2) Uani 0.25 1 d D U P B 2
C39' C 0.4495(15) 1.0647(14) 0.4890(19) 0.064(3) Uani 0.25 1 d D U P B 2
Cl2 Cl 0.5907(13) 1.3353(11) 0.4857(12) 0.0805(19) Uani 0.25 1 d D U P C 1
Cl3 Cl 0.4379(4) 1.5795(5) 0.5050(3) 0.1128(18) Uani 0.5 1 d D U P C 1
C40 C 0.541(3) 1.4403(14) 0.5682(15) 0.120(4) Uani 0.25 1 d D U P C 1
Cl5 Cl 0.5901(15) 1.3055(12) 0.4821(14) 0.116(4) Uani 0.25 1 d D U P D 2
Cl4 Cl 0.4316(12) 1.5430(12) 0.4635(8) 0.139(4) Uani 0.25 1 d D U P D 2
C41 C 0.563(2) 1.4479(15) 0.4022(18) 0.133(4) Uani 0.25 1 d D U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.430(2) . ?
S1 O2 1.432(2) . ?
S1 N1 1.704(2) . ?
S1 C1 1.758(3) . ?
F1 C23 1.369(4) . ?
O3 C27 1.344(3) . ?
O3 C28 1.452(3) . ?
O4 C27 1.219(3) . ?
N1 C8 1.416(3) . ?
N1 C32 1.434(3) . ?
N2 C8 1.360(4) . ?
N2 H2A 0.909(10) . ?
N2 H2B 0.894(10) . ?
N3 C10 1.154(4) . ?
C1 C2 1.380(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C7 1.518(5) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.360(4) . ?
C9 C10 1.418(4) . ?
C9 C11 1.525(4) . ?
C11 C31 1.524(4) . ?
C11 C12 1.551(4) . ?
C11 C18 1.565(4) . ?
C12 C13 1.388(4) . ?
C12 C17 1.398(4) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.536(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.505(4) . ?
C19 C20 1.533(4) . ?
C19 H19 1.0000 . ?
C20 C25 1.385(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(5) . ?
C24 C25 1.402(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C30 1.346(4) . ?
C26 C27 1.480(4) . ?
C28 C29 1.496(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.455(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(4) . ?
C32 C33 1.487(4) . ?
C33 C34 1.397(4) . ?
C33 C38 1.398(4) . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
Cl1 Cl1' 0.731(9) 2_676 ?
Cl1 C39 1.060(13) 2_676 ?
Cl1 C39 1.756(10) . ?
Cl1 Cl1 2.133(18) 2_676 ?
Cl1' Cl1 0.731(9) 2_676 ?
Cl1' C39 1.762(10) . ?
Cl1' C39 1.849(15) 2_676 ?
C39 Cl1 1.060(13) 2_676 ?
C39 Cl1' 1.849(15) 2_676 ?
C39 C39 1.97(3) 2_676 ?
Cl1A Cl1B 0.571(15) 2_676 ?
Cl1A C39' 1.217(17) 2_676 ?
Cl1A C39' 1.775(9) . ?
Cl1B Cl1A 0.571(15) 2_676 ?
Cl1B C39' 1.768(9) . ?
Cl1B C39' 2.219(17) 2_676 ?
C39' Cl1A 1.217(17) 2_676 ?
C39' C39' 1.55(3) 2_676 ?
C39' Cl1B 2.219(17) 2_676 ?
Cl2 Cl3 0.989(12) 2_686 ?
Cl2 C40 1.761(10) . ?
Cl3 Cl2 0.989(12) 2_686 ?
Cl3 C40 1.045(18) 2_686 ?
Cl3 C40 1.767(10) . ?
Cl3 Cl3 1.934(10) 2_686 ?
C40 Cl3 1.045(18) 2_686 ?
Cl5 C41 1.757(10) . ?
Cl5 Cl4 2.060(18) 2_686 ?
Cl4 C41 1.758(10) . ?
Cl4 Cl4 1.85(3) 2_686 ?
Cl4 C41 1.86(3) 2_686 ?
Cl4 Cl5 2.060(18) 2_686 ?
C41 Cl4 1.86(3) 2_686 ?

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
O1 S1 O2 119.44(13) . . ?
O1 S1 N1 105.36(12) . . ?
O2 S1 N1 107.17(12) . . ?
O1 S1 C1 109.54(13) . . ?
O2 S1 C1 108.91(14) . . ?
N1 S1 C1 105.49(12) . . ?
C27 O3 C28 116.4(2) . . ?
C8 N1 C32 118.3(2) . . ?
C8 N1 S1 118.54(18) . . ?
C32 N1 S1 121.57(18) . . ?
C8 N2 H2A 119(2) . . ?
C8 N2 H2B 115(3) . . ?
H2A N2 H2B 125(3) . . ?
C2 C1 C6 121.3(3) . . ?
C2 C1 S1 120.4(2) . . ?
C6 C1 S1 118.1(2) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 C7 122.1(3) . . ?
C5 C4 C7 119.4(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N2 126.1(3) . . ?
C9 C8 N1 118.6(2) . . ?
N2 C8 N1 115.3(2) . . ?
C8 C9 C10 118.5(3) . . ?
C8 C9 C11 121.2(2) . . ?
C10 C9 C11 120.3(2) . . ?
N3 C10 C9 179.3(3) . . ?
C31 C11 C9 107.1(2) . . ?
C31 C11 C12 110.9(2) . . ?
C9 C11 C12 109.9(2) . . ?
C31 C11 C18 109.1(2) . . ?
C9 C11 C18 107.7(2) . . ?
C12 C11 C18 112.0(2) . . ?
C13 C12 C17 117.5(3) . . ?
C13 C12 C11 119.7(2) . . ?
C17 C12 C11 122.8(2) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C11 115.5(2) . . ?
C19 C18 H18A 108.4 . . ?
C11 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C11 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C26 C19 C20 115.2(2) . . ?
C26 C19 C18 110.4(2) . . ?
C20 C19 C18 114.2(2) . . ?
C26 C19 H19 105.3 . . ?
C20 C19 H19 105.3 . . ?
C18 C19 H19 105.3 . . ?
C25 C20 C21 118.0(3) . . ?
C25 C20 C19 123.4(3) . . ?
C21 C20 C19 118.6(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 122.8(3) . . ?
C22 C23 F1 118.9(3) . . ?
C24 C23 F1 118.3(3) . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C20 C25 C24 120.8(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C30 C26 C27 120.1(3) . . ?
C30 C26 C19 123.3(3) . . ?
C27 C26 C19 116.4(2) . . ?
O4 C27 O3 123.0(3) . . ?
O4 C27 C26 124.3(3) . . ?
O3 C27 C26 112.7(2) . . ?
O3 C28 C29 108.3(3) . . ?
O3 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
O3 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 124.1(3) . . ?
C26 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 C11 120.3(2) . . ?
C30 C31 C11 117.5(2) . . ?
C31 C32 N1 118.7(2) . . ?
C31 C32 C33 124.8(2) . . ?
N1 C32 C33 116.3(2) . . ?
C34 C33 C38 119.3(3) . . ?
C34 C33 C32 120.8(3) . . ?
C38 C33 C32 119.9(3) . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 119.3(3) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
Cl1' Cl1 C39 159(2) 2_676 2_676 ?
Cl1' Cl1 C39 85.5(10) 2_676 . ?
C39 Cl1 C39 84.7(12) 2_676 . ?
Cl1' Cl1 Cl1 113.6(11) 2_676 2_676 ?
C39 Cl1 Cl1 55.0(10) 2_676 2_676 ?
C39 Cl1 Cl1 29.7(4) . 2_676 ?
Cl1 Cl1' C39 12.5(12) 2_676 . ?
Cl1 Cl1' C39 71.2(9) 2_676 2_676 ?
C39 Cl1' C39 65.9(8) . 2_676 ?
Cl1 C39 Cl1 95.3(12) 2_676 . ?
Cl1 C39 Cl1' 8.6(8) 2_676 . ?
Cl1 C39 Cl1' 91.3(8) . . ?
Cl1 C39 Cl1' 117.2(13) 2_676 2_676 ?
Cl1 C39 Cl1' 23.2(3) . 2_676 ?
Cl1' C39 Cl1' 114.1(8) . 2_676 ?
Cl1 C39 C39 62.8(9) 2_676 2_676 ?
Cl1 C39 C39 32.5(5) . 2_676 ?
Cl1' C39 C39 59.2(6) . 2_676 ?
Cl1' C39 C39 54.9(6) 2_676 2_676 ?
Cl1B Cl1A C39' 161(3) 2_676 2_676 ?
Cl1B Cl1A C39' 135(2) 2_676 . ?
C39' Cl1A C39' 59.0(14) 2_676 . ?
Cl1A Cl1B C39' 13(2) 2_676 . ?
Cl1A Cl1B C39' 34.2(18) 2_676 2_676 ?
C39' Cl1B C39' 44.0(10) . 2_676 ?
Cl1A C39' C39' 78.8(14) 2_676 2_676 ?
Cl1A C39' Cl1B 5.9(10) 2_676 . ?
C39' C39' Cl1B 83.6(11) 2_676 . ?
Cl1A C39' Cl1A 121.0(14) 2_676 . ?
C39' C39' Cl1A 42.3(7) 2_676 . ?
Cl1B C39' Cl1A 125.8(11) . . ?
Cl1A C39' Cl1B 131.0(16) 2_676 2_676 ?
C39' C39' Cl1B 52.4(7) 2_676 2_676 ?
Cl1B C39' Cl1B 136.0(10) . 2_676 ?
Cl1A C39' Cl1B 10.4(5) . 2_676 ?
Cl3 Cl2 C40 31.0(9) 2_686 . ?
Cl2 Cl3 C40 119.9(13) 2_686 2_686 ?
Cl2 Cl3 C40 133.1(11) 2_686 . ?
C40 Cl3 C40 97.4(10) 2_686 . ?
Cl2 Cl3 Cl3 153.3(10) 2_686 2_686 ?
C40 Cl3 Cl3 65.0(7) 2_686 2_686 ?
C40 Cl3 Cl3 32.4(6) . 2_686 ?
Cl3 C40 Cl2 29.1(7) 2_686 . ?
Cl3 C40 Cl3 82.6(10) 2_686 . ?
Cl2 C40 Cl3 107.9(10) . . ?
C41 Cl5 Cl4 57.8(11) . 2_686 ?
C41 Cl4 Cl4 62.1(12) . 2_686 ?
C41 Cl4 C41 118.5(11) . 2_686 ?
Cl4 Cl4 C41 56.4(7) 2_686 2_686 ?
C41 Cl4 Cl5 127.5(13) . 2_686 ?
Cl4 Cl4 Cl5 88.3(10) 2_686 2_686 ?
C41 Cl4 Cl5 52.9(6) 2_686 2_686 ?
Cl5 C41 Cl4 102.0(11) . . ?
Cl5 C41 Cl4 69.3(10) . 2_686 ?
Cl4 C41 Cl4 61.5(11) . 2_686 ?

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
O1 S1 N1 C8 154.7(2) . . . . ?
O2 S1 N1 C8 -77.1(2) . . . . ?
C1 S1 N1 C8 38.8(2) . . . . ?
O1 S1 N1 C32 -11.0(2) . . . . ?
O2 S1 N1 C32 117.2(2) . . . . ?
C1 S1 N1 C32 -126.8(2) . . . . ?
O1 S1 C1 C2 133.1(2) . . . . ?
O2 S1 C1 C2 0.9(3) . . . . ?
N1 S1 C1 C2 -113.9(2) . . . . ?
O1 S1 C1 C6 -43.5(3) . . . . ?
O2 S1 C1 C6 -175.7(2) . . . . ?
N1 S1 C1 C6 69.5(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
S1 C1 C2 C3 -176.8(2) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C4 C7 -178.6(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C7 C4 C5 C6 179.4(3) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
S1 C1 C6 C5 177.7(2) . . . . ?
C32 N1 C8 C9 25.2(4) . . . . ?
S1 N1 C8 C9 -140.8(2) . . . . ?
C32 N1 C8 N2 -155.6(2) . . . . ?
S1 N1 C8 N2 38.3(3) . . . . ?
N2 C8 C9 C10 4.9(5) . . . . ?
N1 C8 C9 C10 -176.0(3) . . . . ?
N2 C8 C9 C11 -172.6(3) . . . . ?
N1 C8 C9 C11 6.5(4) . . . . ?
C8 C9 C11 C31 -35.2(4) . . . . ?
C10 C9 C11 C31 147.4(3) . . . . ?
C8 C9 C11 C12 85.4(3) . . . . ?
C10 C9 C11 C12 -92.0(3) . . . . ?
C8 C9 C11 C18 -152.4(3) . . . . ?
C10 C9 C11 C18 30.2(3) . . . . ?
C31 C11 C12 C13 167.2(2) . . . . ?
C9 C11 C12 C13 48.9(3) . . . . ?
C18 C11 C12 C13 -70.8(3) . . . . ?
C31 C11 C12 C17 -10.9(4) . . . . ?
C9 C11 C12 C17 -129.2(3) . . . . ?
C18 C11 C12 C17 111.2(3) . . . . ?
C17 C12 C13 C14 1.8(4) . . . . ?
C11 C12 C13 C14 -176.4(3) . . . . ?
C12 C13 C14 C15 -1.3(5) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C15 C16 C17 C12 -0.5(5) . . . . ?
C13 C12 C17 C16 -0.9(4) . . . . ?
C11 C12 C17 C16 177.2(3) . . . . ?
C31 C11 C18 C19 52.2(3) . . . . ?
C9 C11 C18 C19 168.1(2) . . . . ?
C12 C11 C18 C19 -70.9(3) . . . . ?
C11 C18 C19 C26 -43.2(3) . . . . ?
C11 C18 C19 C20 88.5(3) . . . . ?
C26 C19 C20 C25 21.2(4) . . . . ?
C18 C19 C20 C25 -108.2(3) . . . . ?
C26 C19 C20 C21 -158.8(2) . . . . ?
C18 C19 C20 C21 71.8(3) . . . . ?
C25 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C21 C22 -179.7(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
C21 C22 C23 F1 180.0(3) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
F1 C23 C24 C25 179.8(3) . . . . ?
C21 C20 C25 C24 -0.6(5) . . . . ?
C19 C20 C25 C24 179.4(3) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
C20 C19 C26 C30 -119.0(3) . . . . ?
C18 C19 C26 C30 12.2(4) . . . . ?
C20 C19 C26 C27 66.6(3) . . . . ?
C18 C19 C26 C27 -162.2(2) . . . . ?
C28 O3 C27 O4 -0.2(4) . . . . ?
C28 O3 C27 C26 178.8(2) . . . . ?
C30 C26 C27 O4 -158.0(3) . . . . ?
C19 C26 C27 O4 16.6(4) . . . . ?
C30 C26 C27 O3 23.1(4) . . . . ?
C19 C26 C27 O3 -162.3(2) . . . . ?
C27 O3 C28 C29 -172.2(3) . . . . ?
C27 C26 C30 C31 -176.8(3) . . . . ?
C19 C26 C30 C31 9.0(4) . . . . ?
C26 C30 C31 C32 178.2(3) . . . . ?
C26 C30 C31 C11 1.4(4) . . . . ?
C9 C11 C31 C32 36.5(3) . . . . ?
C12 C11 C31 C32 -83.4(3) . . . . ?
C18 C11 C31 C32 152.8(2) . . . . ?
C9 C11 C31 C30 -146.6(2) . . . . ?
C12 C11 C31 C30 93.4(3) . . . . ?
C18 C11 C31 C30 -30.4(3) . . . . ?
C30 C31 C32 N1 173.6(2) . . . . ?
C11 C31 C32 N1 -9.7(4) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C11 C31 C32 C33 176.7(2) . . . . ?
C8 N1 C32 C31 -23.6(4) . . . . ?
S1 N1 C32 C31 142.0(2) . . . . ?
C8 N1 C32 C33 150.5(2) . . . . ?
S1 N1 C32 C33 -43.9(3) . . . . ?
C31 C32 C33 C34 -51.0(4) . . . . ?
N1 C32 C33 C34 135.4(3) . . . . ?
C31 C32 C33 C38 129.2(3) . . . . ?
N1 C32 C33 C38 -44.5(3) . . . . ?
C38 C33 C34 C35 -3.4(4) . . . . ?
C32 C33 C34 C35 176.8(3) . . . . ?
C33 C34 C35 C36 2.2(5) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C34 C33 C38 C37 2.6(4) . . . . ?
C32 C33 C38 C37 -177.5(3) . . . . ?
C36 C37 C38 C33 -0.7(5) . . . . ?
Cl1' Cl1 C39 Cl1 -161(2) 2_676 . . 2_676 ?
C39 Cl1 C39 Cl1 0.001(2) 2_676 . . 2_676 ?
Cl1' Cl1 C39 Cl1' -169.0(13) 2_676 . . . ?
C39 Cl1 C39 Cl1' -7.6(9) 2_676 . . . ?
Cl1 Cl1 C39 Cl1' -7.6(9) 2_676 . . . ?
C39 Cl1 C39 Cl1' 161(2) 2_676 . . 2_676 ?
Cl1 Cl1 C39 Cl1' 161(2) 2_676 . . 2_676 ?
Cl1' Cl1 C39 C39 -161(2) 2_676 . . 2_676 ?
Cl1 Cl1 C39 C39 -0.001(4) 2_676 . . 2_676 ?
C39 Cl1' C39 Cl1 -113(5) 2_676 . . 2_676 ?
Cl1 Cl1' C39 Cl1 118(5) 2_676 . . . ?
C39 Cl1' C39 Cl1 4.7(5) 2_676 . . . ?
Cl1 Cl1' C39 Cl1' 113(5) 2_676 . . 2_676 ?
C39 Cl1' C39 Cl1' 0.000(1) 2_676 . . 2_676 ?
Cl1 Cl1' C39 C39 113(5) 2_676 . . 2_676 ?
C39' Cl1B C39' Cl1A 35(8) 2_676 . . 2_676 ?
Cl1A Cl1B C39' C39' -35(8) 2_676 . . 2_676 ?
Cl1A Cl1B C39' Cl1A -38(9) 2_676 . . . ?
C39' Cl1B C39' Cl1A -2.9(8) 2_676 . . . ?
Cl1A Cl1B C39' Cl1B -35(8) 2_676 . . 2_676 ?
C39' Cl1B C39' Cl1B 0.000(1) 2_676 . . 2_676 ?
Cl1B Cl1A C39' Cl1A 165(4) 2_676 . . 2_676 ?
C39' Cl1A C39' Cl1A -0.002(2) 2_676 . . 2_676 ?
Cl1B Cl1A C39' C39' 165(4) 2_676 . . 2_676 ?
Cl1B Cl1A C39' Cl1B 169(3) 2_676 . . . ?
C39' Cl1A C39' Cl1B 4.2(12) 2_676 . . . ?
C39' Cl1A C39' Cl1B -165(4) 2_676 . . 2_676 ?
Cl3 Cl2 C40 Cl3 31.0(12) 2_686 . . . ?
Cl2 Cl3 C40 Cl3 -144.0(14) 2_686 . . 2_686 ?
C40 Cl3 C40 Cl3 -0.001(2) 2_686 . . 2_686 ?
Cl2 Cl3 C40 Cl2 -158.7(9) 2_686 . . . ?
C40 Cl3 C40 Cl2 -14.7(6) 2_686 . . . ?
Cl3 Cl3 C40 Cl2 -14.7(6) 2_686 . . . ?
Cl4 Cl5 C41 Cl4 -53.0(14) 2_686 . . . ?
Cl4 Cl4 C41 Cl5 58.2(14) 2_686 . . . ?
C41 Cl4 C41 Cl5 58.2(14) 2_686 . . . ?
Cl5 Cl4 C41 Cl5 121.6(12) 2_686 . . . ?
C41 Cl4 C41 Cl4 -0.001(3) 2_686 . . 2_686 ?
Cl5 Cl4 C41 Cl4 63.4(9) 2_686 . . 2_686 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B Cl1' 0.894(10) 2.80(3) 3.524(7) 139(3) .
N2 H2A O2 0.909(10) 2.37(3) 2.994(3) 126(3) .
N2 H2A O2 0.909(10) 2.13(2) 2.877(3) 138(3) 2_776
N2 H2B Cl1A 0.894(10) 2.93(2) 3.733(12) 150(3) 2_676
N2 H2B Cl1B 0.894(10) 2.68(2) 3.482(11) 150(3) .

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_m20180303b_sq
_audit_block_doi                 10.5517/ccdc.csd.cc236bl8
_database_code_depnum_ccdc_archive 'CCDC 1942509'
loop_
_audit_author_name
_audit_author_address
'Ning Li'
;Nankai University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33 N3 O4 S'
_chemical_formula_sum            'C38 H33 N3 O4 S'
_chemical_formula_weight         627.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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                   9.6639(6)
_cell_length_b                   9.6973(7)
_cell_length_c                   23.2323(13)
_cell_angle_alpha                80.701(5)
_cell_angle_beta                 89.806(5)
_cell_angle_gamma                67.529(6)
_cell_volume                     1981.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.5180
_cell_measurement_theta_min      1.7470
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14630
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    8.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  30.00   0.50    8.00    --  -30.00  45.00  90.00  300
  3  ω   -120.00  30.00   0.50    8.00    --  -30.00  45.00 180.00  300
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'rigaku xtalp200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088378000
_diffrn_orient_matrix_UB_12      0.0280112000
_diffrn_orient_matrix_UB_13      0.0267330000
_diffrn_orient_matrix_UB_21      -0.0784373000
_diffrn_orient_matrix_UB_22      0.0188939000
_diffrn_orient_matrix_UB_23      -0.0030204000
_diffrn_orient_matrix_UB_31      0.0102118000
_diffrn_orient_matrix_UB_32      -0.0729289000
_diffrn_orient_matrix_UB_33      0.0154127000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5337
_reflns_number_total             6836
_reflns_odcompleteness_completeness 97.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6836
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.056
_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)+(0.1214P)²+1.2436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2404
_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. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C18(H18)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42778(9) 0.31429(11) 0.05006(3) 0.0561(3) Uani 1 1 d . . . . .
O1 O 0.3851(3) 0.4119(3) -0.00592(10) 0.0715(7) Uani 1 1 d . . . . .
O2 O 0.3137(3) 0.2855(3) 0.08372(10) 0.0700(7) Uani 1 1 d . . . . .
O3 O 0.4726(3) 0.5190(3) 0.29220(13) 0.0782(8) Uani 1 1 d . . . . .
O4 O 0.2699(3) 0.4975(3) 0.25327(12) 0.0723(7) Uani 1 1 d . . . . .
N1 N 0.5108(3) 0.3949(3) 0.08779(11) 0.0533(7) Uani 1 1 d . . . . .
N2 N 0.8527(4) -0.0853(5) 0.19568(17) 0.0934(12) Uani 1 1 d . . . . .
N3 N 0.4003(5) -0.0360(5) 0.22461(18) 0.0900(11) Uani 1 1 d . . . . .
C1 C 0.5696(4) 0.1385(4) 0.04200(14) 0.0587(8) Uani 1 1 d . . . . .
C2 C 0.5732(5) 0.0039(5) 0.07446(16) 0.0705(10) Uani 1 1 d . . . . .
H2 H 0.497599 0.004341 0.099396 0.085 Uiso 1 1 calc R . . . .
C3 C 0.6905(6) -0.1321(5) 0.0696(2) 0.0858(13) Uani 1 1 d . . . . .
H3 H 0.692453 -0.221824 0.091730 0.103 Uiso 1 1 calc R . . . .
C4 C 0.8048(5) -0.1368(6) 0.0323(2) 0.0859(13) Uani 1 1 d . . . . .
C5 C 0.7974(6) -0.0011(6) -0.0009(2) 0.0895(13) Uani 1 1 d . . . . .
H5 H 0.872024 -0.002025 -0.026403 0.107 Uiso 1 1 calc R . . . .
C6 C 0.6809(5) 0.1365(5) 0.00297(19) 0.0772(11) Uani 1 1 d . . . . .
H6 H 0.677080 0.225822 -0.020092 0.093 Uiso 1 1 calc R . . . .
C7 C 0.9332(7) -0.2883(7) 0.0280(3) 0.120(2) Uani 1 1 d . . . . .
H7A H 0.933262 -0.364029 0.060183 0.179 Uiso 1 1 calc GR . . . .
H7B H 1.027262 -0.276385 0.029057 0.179 Uiso 1 1 calc GR . . . .
H7C H 0.919359 -0.319187 -0.008101 0.179 Uiso 1 1 calc GR . . . .
C8 C 0.5768(3) 0.3371(3) 0.14591(12) 0.0446(6) Uani 1 1 d . . . . .
C9 C 0.7238(4) 0.3529(4) 0.15511(13) 0.0517(7) Uani 1 1 d . . . . .
C10 C 0.8528(4) 0.2604(5) 0.13113(19) 0.0751(11) Uani 1 1 d . . . . .
H10 H 0.847231 0.190029 0.109347 0.090 Uiso 1 1 calc R . . . .
C11 C 0.9894(5) 0.2741(7) 0.1400(2) 0.0945(15) Uani 1 1 d . . . . .
H11 H 1.075210 0.209496 0.125369 0.113 Uiso 1 1 calc R . . . .
C12 C 0.9989(5) 0.3814(7) 0.1699(2) 0.0991(16) Uani 1 1 d . . . . .
H12 H 1.090053 0.390915 0.174915 0.119 Uiso 1 1 calc R . . . .
C13 C 0.8693(6) 0.4771(7) 0.1930(2) 0.1002(16) Uani 1 1 d . . . . .
H13 H 0.874006 0.551186 0.212954 0.120 Uiso 1 1 calc R . . . .
C14 C 0.7341(5) 0.4599(5) 0.18587(19) 0.0750(11) Uani 1 1 d . . . . .
H14 H 0.649228 0.521317 0.202025 0.090 Uiso 1 1 calc R . . . .
C15 C 0.5107(3) 0.2738(3) 0.18733(12) 0.0442(6) Uani 1 1 d . . . . .
H15 H 0.418051 0.272796 0.177262 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5767(3) 0.2045(3) 0.24875(12) 0.0437(6) Uani 1 1 d . . . . .
H16 H 0.666835 0.225716 0.253873 0.052 Uiso 1 1 calc R . . . .
C17 C 0.4670(3) 0.2717(3) 0.29623(12) 0.0448(6) Uani 1 1 d . . . . .
H17 H 0.384063 0.237154 0.296234 0.054 Uiso 1 1 calc R . . . .
C18 C 0.5530(4) 0.2148(4) 0.35721(13) 0.0499(7) Uani 1 1 d . . . . .
H18 H 0.625399 0.263030 0.357789 0.060 Uiso 1 1 calc R . . . .
C19 C 0.6418(4) 0.0450(4) 0.36591(13) 0.0546(8) Uani 1 1 d . . . . .
H19 H 0.677666 -0.003345 0.403951 0.065 Uiso 1 1 calc R . . . .
C20 C 0.6740(3) -0.0425(3) 0.32493(13) 0.0480(7) Uani 1 1 d . . . . .
C21 C 0.6247(3) 0.0283(3) 0.25990(13) 0.0462(7) Uani 1 1 d . . . . .
C22 C 0.7535(4) -0.0379(4) 0.22327(15) 0.0599(8) Uani 1 1 d . . . . .
C23 C 0.4989(4) -0.0099(4) 0.23997(15) 0.0575(8) Uani 1 1 d . . . . .
C24 C 0.7679(4) -0.2100(4) 0.33844(13) 0.0512(7) Uani 1 1 d . . . . .
C25 C 0.7109(4) -0.3176(4) 0.33019(18) 0.0683(10) Uani 1 1 d . . . . .
H25 H 0.612062 -0.286716 0.315833 0.082 Uiso 1 1 calc R . . . .
C26 C 0.8007(5) -0.4702(5) 0.3433(2) 0.0873(13) Uani 1 1 d . . . . .
H26 H 0.761005 -0.541139 0.337888 0.105 Uiso 1 1 calc R . . . .
C27 C 0.9490(5) -0.5195(5) 0.3643(2) 0.0785(11) Uani 1 1 d . . . . .
H27 H 1.009235 -0.622304 0.372397 0.094 Uiso 1 1 calc R . . . .
C28 C 1.0048(4) -0.4135(5) 0.3727(2) 0.0790(12) Uani 1 1 d . . . . .
H28 H 1.103556 -0.444979 0.387258 0.095 Uiso 1 1 calc R . . . .
C29 C 0.9157(4) -0.2594(4) 0.35986(19) 0.0712(10) Uani 1 1 d . . . . .
H29 H 0.955707 -0.189057 0.365686 0.085 Uiso 1 1 calc R . . . .
C30 C 0.4495(4) 0.2602(4) 0.40712(13) 0.0568(8) Uani 1 1 d . . . . .
C31 C 0.3626(5) 0.1810(5) 0.42744(17) 0.0755(11) Uani 1 1 d . . . . .
H31 H 0.366091 0.098926 0.410716 0.091 Uiso 1 1 calc R . . . .
C32 C 0.2677(6) 0.2234(7) 0.4738(2) 0.0937(15) Uani 1 1 d . . . . .
H32 H 0.206686 0.171464 0.486381 0.112 Uiso 1 1 calc R . . . .
C33 C 0.2661(6) 0.3412(8) 0.4998(2) 0.1022(17) Uani 1 1 d . . . . .
H33 H 0.207820 0.366007 0.531457 0.123 Uiso 1 1 calc R . . . .
C34 C 0.3503(7) 0.4219(7) 0.4793(2) 0.1056(17) Uani 1 1 d . . . . .
H34 H 0.345588 0.504510 0.495920 0.127 Uiso 1 1 calc R . . . .
C35 C 0.4435(5) 0.3815(6) 0.43343(18) 0.0829(12) Uani 1 1 d . . . . .
H35 H 0.501817 0.436064 0.420411 0.099 Uiso 1 1 calc R . . . .
C36 C 0.4050(4) 0.4429(4) 0.28108(13) 0.0531(7) Uani 1 1 d . . . . .
C37 C 0.2011(6) 0.6603(5) 0.2307(2) 0.0997(16) Uani 1 1 d . . . . .
H37A H 0.238177 0.713686 0.254572 0.120 Uiso 1 1 calc R . . . .
H37B H 0.093302 0.695133 0.233362 0.120 Uiso 1 1 calc R . . . .
C38 C 0.2341(7) 0.6961(6) 0.1698(3) 0.1160(19) Uani 1 1 d . U . . .
H38A H 0.339485 0.673787 0.167747 0.174 Uiso 1 1 calc GR . . . .
H38B H 0.178381 0.801699 0.155166 0.174 Uiso 1 1 calc GR . . . .
H38C H 0.205939 0.636298 0.146686 0.174 Uiso 1 1 calc GR . . . .
H1 H 0.539(7) 0.457(7) 0.067(3) 0.139 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.437(2) . ?
S1 O2 1.437(2) . ?
S1 N1 1.652(3) . ?
S1 C1 1.770(4) . ?
O3 C36 1.213(4) . ?
O4 C36 1.329(4) . ?
O4 C37 1.463(5) . ?
N1 C8 1.426(4) . ?
N1 H1 0.84(7) . ?
N2 C22 1.138(5) . ?
N3 C23 1.146(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.401(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(7) . ?
C4 C5 1.391(7) . ?
C4 C7 1.537(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(7) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.506(4) . ?
C8 C15 1.348(4) . ?
C9 C10 1.404(5) . ?
C9 C14 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.409(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.504(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.569(4) . ?
C16 C21 1.566(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.551(4) . ?
C17 C36 1.514(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.517(5) . ?
C18 C30 1.536(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.334(5) . ?
C20 C21 1.549(4) . ?
C20 C24 1.507(4) . ?
C21 C22 1.498(4) . ?
C21 C23 1.496(5) . ?
C24 C25 1.390(5) . ?
C24 C29 1.387(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(5) . ?
C30 C35 1.393(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.420(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.366(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.400(6) . ?
C35 H35 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.464(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
O1 S1 N1 104.62(15) . . ?
O1 S1 C1 109.44(17) . . ?
O2 S1 O1 118.96(15) . . ?
O2 S1 N1 109.02(15) . . ?
O2 S1 C1 108.63(17) . . ?
N1 S1 C1 105.30(15) . . ?
C36 O4 C37 118.0(3) . . ?
S1 N1 H1 114(5) . . ?
C8 N1 S1 125.7(2) . . ?
C8 N1 H1 117(5) . . ?
C2 C1 S1 120.9(3) . . ?
C2 C1 C6 119.8(4) . . ?
C6 C1 S1 119.3(3) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 120.5(5) . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 C7 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 113.7(2) . . ?
C15 C8 N1 121.4(3) . . ?
C15 C8 C9 124.9(3) . . ?
C10 C9 C8 119.9(3) . . ?
C14 C9 C8 121.2(3) . . ?
C14 C9 C10 118.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 121.1(4) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C8 C15 H15 117.8 . . ?
C8 C15 C16 124.4(3) . . ?
C16 C15 H15 117.8 . . ?
C15 C16 H16 107.9 . . ?
C15 C16 C17 112.9(2) . . ?
C15 C16 C21 111.4(2) . . ?
C17 C16 H16 107.9 . . ?
C21 C16 H16 107.9 . . ?
C21 C16 C17 108.7(2) . . ?
C16 C17 H17 109.2 . . ?
C18 C17 C16 109.2(2) . . ?
C18 C17 H17 109.2 . . ?
C36 C17 C16 108.8(2) . . ?
C36 C17 H17 109.2 . . ?
C36 C17 C18 111.3(3) . . ?
C17 C18 H18 107.3 . . ?
C19 C18 C17 110.2(2) . . ?
C19 C18 H18 107.3 . . ?
C19 C18 C30 111.8(3) . . ?
C30 C18 C17 112.6(3) . . ?
C30 C18 H18 107.3 . . ?
C18 C19 H19 116.5 . . ?
C20 C19 C18 127.1(3) . . ?
C20 C19 H19 116.5 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 C24 122.4(3) . . ?
C24 C20 C21 117.0(3) . . ?
C20 C21 C16 112.0(2) . . ?
C22 C21 C16 108.3(2) . . ?
C22 C21 C20 109.0(2) . . ?
C23 C21 C16 109.7(2) . . ?
C23 C21 C20 110.7(2) . . ?
C23 C21 C22 107.1(3) . . ?
N2 C22 C21 178.1(4) . . ?
N3 C23 C21 178.5(4) . . ?
C25 C24 C20 122.0(3) . . ?
C29 C24 C20 119.4(3) . . ?
C29 C24 C25 118.6(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(4) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 120.5(4) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C18 121.0(3) . . ?
C31 C30 C35 118.5(4) . . ?
C35 C30 C18 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.5(5) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
O3 C36 O4 124.9(3) . . ?
O3 C36 C17 123.5(3) . . ?
O4 C36 C17 111.5(3) . . ?
O4 C37 H37A 109.3 . . ?
O4 C37 H37B 109.3 . . ?
O4 C37 C38 111.8(4) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15 O2 0.93 2.36 3.034(4) 128.8 . yes
C37 H37B N2 0.97 2.52 3.333(6) 141.7 1_465 yes

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
S1 N1 C8 C9 138.6(3) . . . . ?
S1 N1 C8 C15 -40.8(4) . . . . ?
S1 C1 C2 C3 -176.6(3) . . . . ?
S1 C1 C6 C5 176.4(3) . . . . ?
O1 S1 N1 C8 -178.0(3) . . . . ?
O1 S1 C1 C2 -142.8(3) . . . . ?
O1 S1 C1 C6 38.3(3) . . . . ?
O2 S1 N1 C8 53.7(3) . . . . ?
O2 S1 C1 C2 -11.4(3) . . . . ?
O2 S1 C1 C6 169.7(3) . . . . ?
N1 S1 C1 C2 105.3(3) . . . . ?
N1 S1 C1 C6 -73.6(3) . . . . ?
N1 C8 C9 C10 -72.4(4) . . . . ?
N1 C8 C9 C14 106.2(4) . . . . ?
N1 C8 C15 C16 177.3(3) . . . . ?
C1 S1 N1 C8 -62.7(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C1 C6 C5 -2.5(6) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C7 179.7(4) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C6 C1 C2 C3 2.3(6) . . . . ?
C7 C4 C5 C6 180.0(4) . . . . ?
C8 C9 C10 C11 -179.5(4) . . . . ?
C8 C9 C14 C13 -178.3(4) . . . . ?
C8 C15 C16 C17 126.2(3) . . . . ?
C8 C15 C16 C21 -111.2(3) . . . . ?
C9 C8 C15 C16 -2.1(5) . . . . ?
C9 C10 C11 C12 -2.7(7) . . . . ?
C10 C9 C14 C13 0.3(6) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C11 C12 C13 C14 0.9(8) . . . . ?
C12 C13 C14 C9 -1.7(8) . . . . ?
C14 C9 C10 C11 1.9(6) . . . . ?
C15 C8 C9 C10 107.1(4) . . . . ?
C15 C8 C9 C14 -74.4(5) . . . . ?
C15 C16 C17 C18 -170.4(2) . . . . ?
C15 C16 C17 C36 -48.7(3) . . . . ?
C15 C16 C21 C20 -172.7(2) . . . . ?
C15 C16 C21 C22 67.1(3) . . . . ?
C15 C16 C21 C23 -49.4(3) . . . . ?
C16 C17 C18 C19 -47.7(3) . . . . ?
C16 C17 C18 C30 -173.3(3) . . . . ?
C16 C17 C36 O3 -80.7(4) . . . . ?
C16 C17 C36 O4 97.9(3) . . . . ?
C17 C16 C21 C20 -47.7(3) . . . . ?
C17 C16 C21 C22 -167.9(2) . . . . ?
C17 C16 C21 C23 75.6(3) . . . . ?
C17 C18 C19 C20 14.7(5) . . . . ?
C17 C18 C30 C31 79.3(4) . . . . ?
C17 C18 C30 C35 -101.7(4) . . . . ?
C18 C17 C36 O3 39.6(4) . . . . ?
C18 C17 C36 O4 -141.7(3) . . . . ?
C18 C19 C20 C21 2.5(5) . . . . ?
C18 C19 C20 C24 177.9(3) . . . . ?
C18 C30 C31 C32 179.8(4) . . . . ?
C18 C30 C35 C34 -179.4(4) . . . . ?
C19 C18 C30 C31 -45.4(4) . . . . ?
C19 C18 C30 C35 133.6(4) . . . . ?
C19 C20 C21 C16 14.8(4) . . . . ?
C19 C20 C21 C22 134.6(3) . . . . ?
C19 C20 C21 C23 -107.9(3) . . . . ?
C19 C20 C24 C25 117.4(4) . . . . ?
C19 C20 C24 C29 -62.5(5) . . . . ?
C20 C24 C25 C26 -179.8(4) . . . . ?
C20 C24 C29 C28 180.0(4) . . . . ?
C21 C16 C17 C18 65.5(3) . . . . ?
C21 C16 C17 C36 -172.8(2) . . . . ?
C21 C20 C24 C25 -67.0(4) . . . . ?
C21 C20 C24 C29 113.1(3) . . . . ?
C24 C20 C21 C16 -160.9(2) . . . . ?
C24 C20 C21 C22 -41.1(4) . . . . ?
C24 C20 C21 C23 76.4(3) . . . . ?
C24 C25 C26 C27 -0.6(7) . . . . ?
C25 C24 C29 C28 0.1(6) . . . . ?
C25 C26 C27 C28 1.0(8) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C24 0.4(7) . . . . ?
C29 C24 C25 C26 0.1(6) . . . . ?
C30 C18 C19 C20 140.7(3) . . . . ?
C30 C31 C32 C33 -2.2(7) . . . . ?
C31 C30 C35 C34 -0.3(6) . . . . ?
C31 C32 C33 C34 3.2(8) . . . . ?
C32 C33 C34 C35 -2.8(8) . . . . ?
C33 C34 C35 C30 1.4(8) . . . . ?
C35 C30 C31 C32 0.7(6) . . . . ?
C36 O4 C37 C38 92.9(5) . . . . ?
C36 C17 C18 C19 -167.8(3) . . . . ?
C36 C17 C18 C30 66.6(3) . . . . ?
C37 O4 C36 O3 4.4(5) . . . . ?
C37 O4 C36 C17 -174.2(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 373 89 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.444
